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 1gww_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 0.000 176.615 176.600 0.025 0.000 0.988 82 K CA 0.000 56.357 56.287 0.116 0.000 0.838 82 K CB 0.000 32.638 32.500 0.231 0.000 1.064 83 L N 3.511 124.676 121.223 -0.096 0.000 2.360 83 L HA 0.265 4.600 4.340 -0.008 0.000 0.276 83 L C -0.361 176.477 176.870 -0.053 0.000 1.121 83 L CA 0.447 55.108 54.840 -0.299 0.000 0.845 83 L CB 0.593 42.172 42.059 -0.800 0.000 1.143 83 L HN -0.035 nan 8.230 nan 0.000 0.452 84 K N 3.948 124.353 120.400 0.008 0.000 2.203 84 K HA 0.170 4.485 4.320 -0.008 0.000 0.251 84 K C 0.678 177.339 176.600 0.103 0.000 0.944 84 K CA -0.660 55.662 56.287 0.059 0.000 0.829 84 K CB 1.779 34.299 32.500 0.034 0.000 1.125 84 K HN 0.657 nan 8.250 nan 0.000 0.430 85 L N 3.504 124.772 121.223 0.075 0.000 2.021 85 L HA -0.262 4.073 4.340 -0.008 0.000 0.215 85 L C 1.963 178.665 176.870 -0.281 0.000 1.074 85 L CA 2.785 57.582 54.840 -0.072 0.000 0.760 85 L CB -0.866 41.159 42.059 -0.057 0.000 0.889 85 L HN 0.840 nan 8.230 nan 0.000 0.433 86 S N -1.826 113.807 115.700 -0.112 0.000 2.469 86 S HA -0.167 4.298 4.470 -0.008 0.000 0.238 86 S C 1.581 176.135 174.600 -0.077 0.000 0.998 86 S CA 1.012 59.153 58.200 -0.098 0.000 0.957 86 S CB -0.828 62.355 63.200 -0.029 0.000 0.764 86 S HN 0.532 nan 8.310 nan 0.000 0.514 87 D N 1.263 121.650 120.400 -0.022 0.000 2.178 87 D HA -0.066 4.569 4.640 -0.008 0.000 0.201 87 D C 1.623 178.011 176.300 0.147 0.000 0.980 87 D CA 1.387 55.427 54.000 0.067 0.000 0.842 87 D CB -0.201 40.660 40.800 0.101 0.000 0.948 87 D HN 0.896 nan 8.370 nan 0.000 0.472 88 W N -1.598 119.742 121.300 0.068 0.000 2.413 88 W HA 0.313 4.969 4.660 -0.008 0.000 0.288 88 W C -0.568 176.088 176.519 0.228 0.000 0.958 88 W CA -0.549 56.868 57.345 0.120 0.000 1.333 88 W CB -0.216 29.305 29.460 0.102 0.000 1.002 88 W HN -0.249 nan 8.180 nan 0.000 0.562 89 F N 4.303 123.686 119.950 -0.945 0.000 2.426 89 F HA 0.488 5.010 4.527 -0.008 0.000 0.348 89 F C -0.636 174.922 175.800 -0.405 0.000 1.124 89 F CA -1.382 56.089 58.000 -0.882 0.000 1.008 89 F CB 1.040 39.141 39.000 -1.498 0.000 1.139 89 F HN -0.238 nan 8.300 nan 0.000 0.452 90 N N 8.357 126.606 118.700 -0.752 0.000 2.696 90 N HA 0.310 5.045 4.740 -0.008 0.000 0.246 90 N C -2.110 172.917 175.510 -0.805 0.000 1.057 90 N CA -2.334 50.382 53.050 -0.557 0.000 0.867 90 N CB 1.676 40.022 38.487 -0.234 0.000 1.141 90 N HN 0.292 nan 8.380 nan 0.000 0.517 91 P HA -0.095 nan 4.420 nan 0.000 0.220 91 P C 1.054 178.009 177.300 -0.576 0.000 1.148 91 P CA 0.932 63.514 63.100 -0.865 0.000 0.803 91 P CB -0.013 31.250 31.700 -0.728 0.000 0.782 92 F N 0.544 120.339 119.950 -0.260 0.000 2.546 92 F HA -0.039 4.483 4.527 -0.008 0.000 0.298 92 F C 2.222 177.922 175.800 -0.167 0.000 1.120 92 F CA 0.682 58.577 58.000 -0.176 0.000 1.456 92 F CB -0.590 38.326 39.000 -0.141 0.000 1.088 92 F HN -0.171 nan 8.300 nan 0.000 0.572 93 K N 0.181 120.539 120.400 -0.070 0.000 2.288 93 K HA 0.024 4.339 4.320 -0.008 0.000 0.201 93 K C 0.509 177.049 176.600 -0.101 0.000 1.048 93 K CA 0.735 56.974 56.287 -0.081 0.000 0.956 93 K CB 0.008 32.439 32.500 -0.116 0.000 0.746 93 K HN 0.100 nan 8.250 nan 0.000 0.461 94 R N 0.840 121.250 120.500 -0.150 0.000 2.629 94 R HA 0.160 4.495 4.340 -0.008 0.000 0.277 94 R C -2.051 174.115 176.300 -0.223 0.000 1.637 94 R CA -1.495 54.486 56.100 -0.198 0.000 1.663 94 R CB 0.784 30.934 30.300 -0.249 0.000 1.228 94 R HN -0.012 nan 8.270 nan 0.000 0.632 95 P HA -0.081 nan 4.420 nan 0.000 0.223 95 P C 0.295 177.521 177.300 -0.124 0.000 1.151 95 P CA 0.906 63.943 63.100 -0.105 0.000 0.787 95 P CB 0.600 32.283 31.700 -0.029 0.000 0.788 96 E N 0.301 120.403 120.200 -0.162 0.000 2.502 96 E HA 0.074 4.419 4.350 -0.008 0.000 0.194 96 E C 1.086 177.565 176.600 -0.201 0.000 1.062 96 E CA 0.154 56.465 56.400 -0.150 0.000 0.867 96 E CB 0.051 29.672 29.700 -0.132 0.000 0.888 96 E HN 0.302 nan 8.360 nan 0.000 0.510 97 V N -3.491 116.231 119.914 -0.320 0.000 3.141 97 V HA 0.480 4.595 4.120 -0.008 0.000 0.312 97 V C 0.202 176.190 176.094 -0.177 0.000 1.157 97 V CA -1.287 60.793 62.300 -0.367 0.000 1.041 97 V CB 1.862 33.014 31.823 -1.119 0.000 1.071 97 V HN -0.252 nan 8.190 nan 0.000 0.441 98 V N 2.219 122.179 119.914 0.077 0.000 2.479 98 V HA 0.302 4.417 4.120 -0.008 0.000 0.281 98 V C 1.475 177.733 176.094 0.274 0.000 1.031 98 V CA 0.966 63.391 62.300 0.208 0.000 1.038 98 V CB 0.399 32.452 31.823 0.384 0.000 0.981 98 V HN 1.215 nan 8.190 nan 0.000 0.478 99 T N 1.014 115.665 114.554 0.161 0.000 3.003 99 T HA 0.429 4.774 4.350 -0.008 0.000 0.261 99 T C 0.045 174.881 174.700 0.226 0.000 1.003 99 T CA -0.191 62.068 62.100 0.265 0.000 0.917 99 T CB 0.309 69.240 68.868 0.105 0.000 1.084 99 T HN 0.418 nan 8.240 nan 0.000 0.522 100 M N 3.056 122.710 119.600 0.091 0.000 2.371 100 M HA 0.529 5.004 4.480 -0.008 0.000 0.287 100 M C -0.613 175.637 176.300 -0.083 0.000 1.149 100 M CA -0.502 54.791 55.300 -0.011 0.000 0.929 100 M CB 2.082 34.672 32.600 -0.016 0.000 1.683 100 M HN 0.235 nan 8.290 nan 0.000 0.470 101 T N 0.547 114.927 114.554 -0.289 0.000 2.847 101 T HA 0.430 4.775 4.350 -0.008 0.000 0.279 101 T C 0.816 175.290 174.700 -0.377 0.000 0.984 101 T CA -0.185 61.609 62.100 -0.510 0.000 0.988 101 T CB 0.820 68.776 68.868 -1.520 0.000 1.040 101 T HN 0.895 nan 8.240 nan 0.000 0.528 102 K N -0.328 119.943 120.400 -0.215 0.000 2.280 102 K HA -0.074 4.241 4.320 -0.008 0.000 0.202 102 K C 1.137 177.827 176.600 0.149 0.000 1.047 102 K CA 1.046 57.359 56.287 0.043 0.000 0.942 102 K CB -0.438 32.171 32.500 0.181 0.000 0.739 102 K HN 0.887 nan 8.250 nan 0.000 0.457 103 W N 1.060 122.424 121.300 0.105 0.000 3.325 103 W HA 0.436 5.091 4.660 -0.009 0.000 0.370 103 W C -0.610 175.952 176.519 0.071 0.000 1.169 103 W CA -0.951 56.443 57.345 0.082 0.000 1.874 103 W CB 0.512 30.023 29.460 0.084 0.000 1.076 103 W HN -0.154 nan 8.180 nan 0.000 0.684 104 K N -0.493 119.859 120.400 -0.080 0.000 3.281 104 K HA -0.224 4.091 4.320 -0.008 0.000 0.295 104 K C 0.200 176.732 176.600 -0.112 0.000 1.233 104 K CA 1.260 57.505 56.287 -0.068 0.000 0.866 104 K CB -2.110 30.413 32.500 0.039 0.000 1.265 104 K HN 0.513 nan 8.250 nan 0.000 0.482 105 A N 1.797 124.430 122.820 -0.310 0.000 2.309 105 A HA 0.548 4.863 4.320 -0.008 0.000 0.298 105 A C -1.951 175.480 177.584 -0.254 0.000 1.165 105 A CA -1.172 50.752 52.037 -0.188 0.000 0.821 105 A CB 0.553 19.509 19.000 -0.072 0.000 1.102 105 A HN -0.036 nan 8.150 nan 0.000 0.500 106 P HA 0.301 nan 4.420 nan 0.000 0.278 106 P C -0.797 176.314 177.300 -0.315 0.000 1.238 106 P CA -0.187 62.629 63.100 -0.474 0.000 0.794 106 P CB 1.351 32.350 31.700 -1.167 0.000 0.955 107 V N 3.677 123.521 119.914 -0.116 0.000 2.313 107 V HA 0.102 4.217 4.120 -0.008 0.000 0.278 107 V C 0.473 176.664 176.094 0.161 0.000 1.017 107 V CA -0.778 61.513 62.300 -0.017 0.000 0.823 107 V CB 1.504 33.400 31.823 0.122 0.000 1.010 107 V HN 0.263 nan 8.190 nan 0.000 0.443 108 V N 5.238 125.150 119.914 -0.004 0.000 2.415 108 V HA 0.195 4.310 4.120 -0.008 0.000 0.267 108 V C -0.316 175.897 176.094 0.198 0.000 1.042 108 V CA -0.110 62.313 62.300 0.206 0.000 1.000 108 V CB -0.220 31.617 31.823 0.024 0.000 1.015 108 V HN 0.823 nan 8.190 nan 0.000 0.478 109 W N 2.081 123.606 121.300 0.376 0.000 2.719 109 W HA 0.554 5.209 4.660 -0.008 0.000 0.352 109 W C 0.284 176.997 176.519 0.324 0.000 1.085 109 W CA -0.989 56.524 57.345 0.279 0.000 1.187 109 W CB 0.987 30.530 29.460 0.138 0.000 1.417 109 W HN 0.442 nan 8.180 nan 0.000 0.557 110 E N 0.843 121.328 120.200 0.474 0.000 2.493 110 E HA 0.341 4.686 4.350 -0.008 0.000 0.255 110 E C 0.972 177.636 176.600 0.107 0.000 0.999 110 E CA 1.867 58.439 56.400 0.287 0.000 0.934 110 E CB 0.157 29.945 29.700 0.146 0.000 0.940 110 E HN 0.645 nan 8.360 nan 0.000 0.473 111 G N 2.961 111.679 108.800 -0.137 0.000 2.259 111 G HA2 -0.316 3.639 3.960 -0.008 0.000 0.217 111 G HA3 -0.316 3.639 3.960 -0.008 0.000 0.217 111 G C 1.023 175.826 174.900 -0.160 0.000 1.001 111 G CA 0.606 45.610 45.100 -0.161 0.000 0.627 111 G HN 0.807 nan 8.290 nan 0.000 0.501 112 T N -1.241 113.286 114.554 -0.044 0.000 3.067 112 T HA 0.436 4.781 4.350 -0.008 0.000 0.257 112 T C 0.941 175.685 174.700 0.074 0.000 1.105 112 T CA 1.097 63.145 62.100 -0.086 0.000 1.104 112 T CB -0.148 68.681 68.868 -0.065 0.000 0.925 112 T HN 1.287 nan 8.240 nan 0.000 0.498 113 Y N 0.278 120.739 120.300 0.269 0.000 2.420 113 Y HA 0.733 5.278 4.550 -0.008 0.000 0.334 113 Y C -0.312 175.770 175.900 0.303 0.000 1.094 113 Y CA -2.350 56.010 58.100 0.433 0.000 1.126 113 Y CB 0.796 39.586 38.460 0.550 0.000 1.217 113 Y HN -0.147 nan 8.280 nan 0.000 0.462 114 N N 3.600 122.617 118.700 0.529 0.000 2.816 114 N HA 0.159 4.894 4.740 -0.008 0.000 0.236 114 N C 0.676 176.429 175.510 0.405 0.000 1.076 114 N CA -0.283 52.973 53.050 0.344 0.000 0.902 114 N CB 0.467 39.113 38.487 0.266 0.000 1.149 114 N HN 0.995 nan 8.380 nan 0.000 0.506 115 R N 2.327 123.095 120.500 0.448 0.000 2.096 115 R HA -0.081 4.254 4.340 -0.008 0.000 0.235 115 R C 1.610 178.049 176.300 0.231 0.000 1.127 115 R CA 1.653 57.952 56.100 0.332 0.000 0.968 115 R CB 0.069 30.576 30.300 0.344 0.000 0.861 115 R HN 0.520 nan 8.270 nan 0.000 0.440 116 A N 0.227 123.168 122.820 0.202 0.000 1.908 116 A HA -0.134 4.181 4.320 -0.008 0.000 0.218 116 A C 2.236 179.916 177.584 0.161 0.000 1.181 116 A CA 1.700 53.831 52.037 0.158 0.000 0.627 116 A CB -0.622 18.452 19.000 0.124 0.000 0.818 116 A HN 0.226 nan 8.150 nan 0.000 0.445 117 V N 0.058 120.075 119.914 0.172 0.000 2.343 117 V HA -0.250 3.865 4.120 -0.008 0.000 0.247 117 V C 2.573 178.766 176.094 0.164 0.000 1.051 117 V CA 1.972 64.369 62.300 0.161 0.000 1.036 117 V CB -0.683 31.245 31.823 0.175 0.000 0.654 117 V HN 0.569 nan 8.190 nan 0.000 0.451 118 L N -0.555 120.771 121.223 0.171 0.000 2.056 118 L HA -0.152 4.183 4.340 -0.008 0.000 0.207 118 L C 2.415 179.458 176.870 0.289 0.000 1.078 118 L CA 1.468 56.400 54.840 0.154 0.000 0.749 118 L CB -0.750 41.361 42.059 0.087 0.000 0.901 118 L HN 0.335 nan 8.230 nan 0.000 0.433 119 D N 0.086 120.653 120.400 0.277 0.000 2.104 119 D HA -0.218 4.417 4.640 -0.008 0.000 0.194 119 D C 1.871 178.358 176.300 0.312 0.000 0.994 119 D CA 1.529 55.750 54.000 0.369 0.000 0.830 119 D CB -0.239 40.732 40.800 0.284 0.000 0.959 119 D HN 0.264 nan 8.370 nan 0.000 0.452 120 N N -0.351 118.474 118.700 0.208 0.000 2.069 120 N HA -0.237 4.498 4.740 -0.008 0.000 0.191 120 N C 1.885 177.485 175.510 0.150 0.000 1.031 120 N CA 1.143 54.285 53.050 0.154 0.000 0.852 120 N CB -0.425 38.138 38.487 0.127 0.000 1.018 120 N HN 0.177 nan 8.380 nan 0.000 0.423 121 Y N -0.181 120.124 120.300 0.007 0.000 2.128 121 Y HA -0.238 4.307 4.550 -0.008 0.000 0.284 121 Y C 1.642 177.469 175.900 -0.122 0.000 1.154 121 Y CA 1.894 59.927 58.100 -0.111 0.000 1.149 121 Y CB -0.686 37.614 38.460 -0.267 0.000 0.976 121 Y HN 0.229 nan 8.280 nan 0.000 0.505 122 Y N -0.686 119.633 120.300 0.032 0.000 2.314 122 Y HA -0.055 4.489 4.550 -0.009 0.000 0.293 122 Y C 2.607 178.526 175.900 0.032 0.000 1.129 122 Y CA 0.678 58.739 58.100 -0.065 0.000 1.201 122 Y CB -0.566 37.839 38.460 -0.091 0.000 0.999 122 Y HN 0.230 nan 8.280 nan 0.000 0.541 123 A N 0.539 123.542 122.820 0.306 0.000 1.933 123 A HA -0.210 4.105 4.320 -0.008 0.000 0.218 123 A C 2.058 179.689 177.584 0.078 0.000 1.175 123 A CA 1.676 53.842 52.037 0.214 0.000 0.628 123 A CB -0.420 18.662 19.000 0.136 0.000 0.814 123 A HN 0.390 nan 8.150 nan 0.000 0.444 124 K N -0.602 119.805 120.400 0.013 0.000 2.217 124 K HA -0.073 4.242 4.320 -0.008 0.000 0.202 124 K C 1.785 178.350 176.600 -0.059 0.000 1.051 124 K CA 1.171 57.438 56.287 -0.033 0.000 0.952 124 K CB -0.071 32.392 32.500 -0.061 0.000 0.736 124 K HN 0.586 nan 8.250 nan 0.000 0.453 125 Q N 0.688 120.436 119.800 -0.088 0.000 2.403 125 Q HA 0.045 4.380 4.340 -0.008 0.000 0.203 125 Q C -0.675 175.334 176.000 0.015 0.000 0.932 125 Q CA 0.066 55.828 55.803 -0.068 0.000 0.945 125 Q CB 0.274 28.941 28.738 -0.118 0.000 1.045 125 Q HN 0.124 nan 8.270 nan 0.000 0.511 126 K N 1.416 121.846 120.400 0.050 0.000 3.689 126 K HA -0.192 4.123 4.320 -0.008 0.000 0.276 126 K C -0.035 176.615 176.600 0.084 0.000 0.932 126 K CA 0.310 56.639 56.287 0.069 0.000 0.758 126 K CB -2.130 30.392 32.500 0.035 0.000 1.500 126 K HN 0.434 nan 8.250 nan 0.000 0.448 127 I N -2.796 117.852 120.570 0.130 0.000 2.834 127 I HA 0.411 4.576 4.170 -0.008 0.000 0.305 127 I C 0.199 176.374 176.117 0.098 0.000 1.008 127 I CA -0.355 61.014 61.300 0.115 0.000 1.273 127 I CB 1.513 39.613 38.000 0.167 0.000 1.432 127 I HN -0.010 nan 8.210 nan 0.000 0.557 128 T N 3.164 117.766 114.554 0.079 0.000 2.886 128 T HA 0.551 4.896 4.350 -0.008 0.000 0.292 128 T C -0.627 174.133 174.700 0.100 0.000 1.012 128 T CA -0.441 61.703 62.100 0.073 0.000 0.982 128 T CB 1.967 70.872 68.868 0.062 0.000 1.018 128 T HN 0.455 nan 8.240 nan 0.000 0.451 129 V N 2.099 122.076 119.914 0.105 0.000 2.495 129 V HA 0.812 4.927 4.120 -0.008 0.000 0.298 129 V C 0.695 176.956 176.094 0.278 0.000 1.031 129 V CA -0.702 61.715 62.300 0.195 0.000 0.871 129 V CB 1.820 33.716 31.823 0.122 0.000 0.988 129 V HN 1.036 nan 8.190 nan 0.000 0.432 130 G N 2.854 111.869 108.800 0.358 0.000 2.434 130 G HA2 0.690 4.645 3.960 -0.008 0.000 0.330 130 G HA3 0.690 4.645 3.960 -0.008 0.000 0.330 130 G C -1.539 173.648 174.900 0.478 0.000 1.155 130 G CA -0.513 44.851 45.100 0.439 0.000 0.917 130 G HN 0.618 nan 8.290 nan 0.000 0.493 131 L N 1.135 122.621 121.223 0.438 0.000 2.528 131 L HA 0.570 4.905 4.340 -0.008 0.000 0.267 131 L C 0.241 177.325 176.870 0.357 0.000 0.961 131 L CA -0.483 54.545 54.840 0.313 0.000 0.866 131 L CB 1.775 43.879 42.059 0.075 0.000 1.248 131 L HN 0.748 nan 8.230 nan 0.000 0.404 132 T N 1.776 116.473 114.554 0.239 0.000 2.907 132 T HA 0.791 5.136 4.350 -0.008 0.000 0.284 132 T C -0.597 174.134 174.700 0.052 0.000 1.004 132 T CA -0.730 61.464 62.100 0.157 0.000 1.063 132 T CB 1.773 70.677 68.868 0.060 0.000 0.992 132 T HN 0.733 nan 8.240 nan 0.000 0.483 133 V N 3.180 123.068 119.914 -0.042 0.000 2.817 133 V HA 0.645 4.760 4.120 -0.008 0.000 0.303 133 V C -1.992 174.006 176.094 -0.160 0.000 1.151 133 V CA -1.065 61.155 62.300 -0.133 0.000 0.929 133 V CB 1.599 33.204 31.823 -0.363 0.000 1.030 133 V HN 0.908 nan 8.190 nan 0.000 0.427 134 F N 4.577 124.406 119.950 -0.203 0.000 2.450 134 F HA 0.882 5.405 4.527 -0.007 0.000 0.332 134 F C 0.543 176.258 175.800 -0.141 0.000 1.093 134 F CA -0.193 57.719 58.000 -0.146 0.000 1.003 134 F CB 2.258 41.168 39.000 -0.150 0.000 1.151 134 F HN 0.698 nan 8.300 nan 0.000 0.474 135 A N 2.918 125.781 122.820 0.072 0.000 2.679 135 A HA 0.688 5.003 4.320 -0.008 0.000 0.288 135 A C -1.752 175.883 177.584 0.085 0.000 1.160 135 A CA -0.516 51.571 52.037 0.084 0.000 0.763 135 A CB 0.443 19.490 19.000 0.079 0.000 1.270 135 A HN 0.482 nan 8.150 nan 0.000 0.417 136 V N 2.189 122.136 119.914 0.055 0.000 2.495 136 V HA 0.849 4.964 4.120 -0.008 0.000 0.298 136 V C 1.040 177.202 176.094 0.114 0.000 1.031 136 V CA 0.709 63.046 62.300 0.062 0.000 0.871 136 V CB 0.811 32.650 31.823 0.026 0.000 0.988 136 V HN 2.220 nan 8.190 nan 0.000 0.432 137 G N 5.066 113.938 108.800 0.121 0.000 2.525 137 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.248 137 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.248 137 G C 0.460 175.463 174.900 0.172 0.000 1.238 137 G CA 0.117 45.306 45.100 0.147 0.000 0.926 137 G HN 0.589 nan 8.290 nan 0.000 0.574 138 R N -0.147 120.454 120.500 0.168 0.000 2.339 138 R HA 0.095 4.430 4.340 -0.008 0.000 0.199 138 R C 2.095 178.445 176.300 0.084 0.000 1.018 138 R CA 1.276 57.434 56.100 0.096 0.000 1.036 138 R CB -0.852 29.445 30.300 -0.006 0.000 0.899 138 R HN 0.666 nan 8.270 nan 0.000 0.473 139 Y N 0.431 120.757 120.300 0.044 0.000 2.333 139 Y HA -0.114 4.431 4.550 -0.009 0.000 0.290 139 Y C 2.202 178.166 175.900 0.107 0.000 1.144 139 Y CA 0.750 58.931 58.100 0.135 0.000 1.228 139 Y CB -0.208 38.361 38.460 0.182 0.000 0.985 139 Y HN -0.053 nan 8.280 nan 0.000 0.542 140 I N 0.018 120.717 120.570 0.215 0.000 2.076 140 I HA -0.317 3.848 4.170 -0.008 0.000 0.237 140 I C 1.987 178.142 176.117 0.063 0.000 1.059 140 I CA 1.700 63.073 61.300 0.121 0.000 1.317 140 I CB -0.370 37.681 38.000 0.085 0.000 1.037 140 I HN 0.158 nan 8.210 nan 0.000 0.398 141 E N -0.218 120.007 120.200 0.041 0.000 2.153 141 E HA -0.200 4.145 4.350 -0.008 0.000 0.194 141 E C 2.146 178.673 176.600 -0.121 0.000 0.988 141 E CA 1.002 57.390 56.400 -0.020 0.000 0.811 141 E CB -0.190 29.506 29.700 -0.007 0.000 0.746 141 E HN 0.513 nan 8.360 nan 0.000 0.466 142 H N -1.883 116.996 119.070 -0.318 0.000 2.436 142 H HA -0.006 4.545 4.556 -0.009 0.000 0.294 142 H C 0.776 175.689 175.328 -0.690 0.000 1.048 142 H CA 1.294 56.945 56.048 -0.661 0.000 1.353 142 H CB 0.415 29.473 29.762 -1.173 0.000 1.414 142 H HN 0.324 nan 8.280 nan 0.000 0.536 143 Y N -2.023 118.343 120.300 0.111 0.000 2.459 143 Y HA 0.016 4.561 4.550 -0.009 0.000 0.271 143 Y C 1.862 177.818 175.900 0.093 0.000 1.063 143 Y CA -0.305 57.850 58.100 0.091 0.000 1.216 143 Y CB 0.242 38.753 38.460 0.085 0.000 1.335 143 Y HN -0.062 nan 8.280 nan 0.000 0.550 144 L N 1.463 122.801 121.223 0.192 0.000 2.017 144 L HA -0.162 4.173 4.340 -0.008 0.000 0.208 144 L C 2.262 179.196 176.870 0.108 0.000 1.073 144 L CA 2.054 56.972 54.840 0.129 0.000 0.745 144 L CB -0.455 41.640 42.059 0.059 0.000 0.894 144 L HN 0.298 nan 8.230 nan 0.000 0.432 145 E N -0.728 119.507 120.200 0.058 0.000 2.051 145 E HA -0.262 4.083 4.350 -0.008 0.000 0.192 145 E C 2.082 178.709 176.600 0.045 0.000 0.991 145 E CA 1.499 57.912 56.400 0.020 0.000 0.799 145 E CB -0.094 29.605 29.700 -0.001 0.000 0.748 145 E HN 0.591 nan 8.360 nan 0.000 0.449 146 E N -0.449 119.807 120.200 0.093 0.000 2.085 146 E HA -0.200 4.145 4.350 -0.008 0.000 0.194 146 E C 1.840 178.518 176.600 0.130 0.000 0.994 146 E CA 1.068 57.534 56.400 0.110 0.000 0.801 146 E CB -0.180 29.612 29.700 0.153 0.000 0.743 146 E HN 0.273 nan 8.360 nan 0.000 0.453 147 F N 1.189 121.159 119.950 0.034 0.000 2.075 147 F HA -0.171 4.350 4.527 -0.009 0.000 0.297 147 F C 1.936 177.693 175.800 -0.072 0.000 1.113 147 F CA 1.299 59.308 58.000 0.014 0.000 1.218 147 F CB -0.156 38.831 39.000 -0.020 0.000 0.984 147 F HN -0.082 nan 8.300 nan 0.000 0.472 148 L N -0.541 120.648 121.223 -0.057 0.000 2.046 148 L HA -0.225 4.110 4.340 -0.008 0.000 0.208 148 L C 2.339 179.014 176.870 -0.325 0.000 1.077 148 L CA 1.787 56.423 54.840 -0.340 0.000 0.747 148 L CB -1.227 40.683 42.059 -0.247 0.000 0.896 148 L HN 0.162 nan 8.230 nan 0.000 0.432 149 T N -0.668 113.791 114.554 -0.159 0.000 2.746 149 T HA -0.160 4.185 4.350 -0.008 0.000 0.267 149 T C 2.119 176.746 174.700 -0.123 0.000 1.039 149 T CA 1.678 63.712 62.100 -0.109 0.000 1.142 149 T CB -0.183 68.658 68.868 -0.044 0.000 0.866 149 T HN 0.547 nan 8.240 nan 0.000 0.444 150 S N 1.679 117.322 115.700 -0.095 0.000 2.406 150 S HA 0.139 4.604 4.470 -0.008 0.000 0.228 150 S C 2.418 176.902 174.600 -0.193 0.000 1.020 150 S CA 0.727 58.930 58.200 0.004 0.000 0.965 150 S CB -0.496 62.822 63.200 0.197 0.000 0.798 150 S HN 0.472 nan 8.310 nan 0.000 0.488 151 A N 2.768 125.284 122.820 -0.507 0.000 1.898 151 A HA -0.088 4.227 4.320 -0.008 0.000 0.216 151 A C 2.098 179.457 177.584 -0.375 0.000 1.181 151 A CA 1.746 53.191 52.037 -0.985 0.000 0.620 151 A CB -1.315 16.945 19.000 -1.232 0.000 0.819 151 A HN 0.631 nan 8.150 nan 0.000 0.442 152 N N -0.084 118.500 118.700 -0.193 0.000 2.149 152 N HA -0.210 4.525 4.740 -0.008 0.000 0.188 152 N C 1.680 177.153 175.510 -0.061 0.000 1.019 152 N CA 2.137 55.224 53.050 0.063 0.000 0.857 152 N CB -0.254 38.256 38.487 0.038 0.000 0.997 152 N HN 0.560 nan 8.380 nan 0.000 0.426 153 K N -1.628 118.648 120.400 -0.206 0.000 2.167 153 K HA -0.064 4.251 4.320 -0.008 0.000 0.203 153 K C 0.909 177.240 176.600 -0.450 0.000 1.052 153 K CA 0.988 57.062 56.287 -0.354 0.000 0.956 153 K CB 0.050 32.241 32.500 -0.515 0.000 0.735 153 K HN 0.405 nan 8.250 nan 0.000 0.451 154 H N -1.917 117.090 119.070 -0.105 0.000 3.058 154 H HA 0.057 4.608 4.556 -0.008 0.000 0.258 154 H C -0.517 174.780 175.328 -0.053 0.000 1.015 154 H CA -0.308 55.709 56.048 -0.051 0.000 1.210 154 H CB 0.208 29.997 29.762 0.046 0.000 1.481 154 H HN 0.025 nan 8.280 nan 0.000 0.492 155 F N 3.734 123.490 119.950 -0.323 0.000 2.444 155 F HA 0.169 4.690 4.527 -0.009 0.000 0.360 155 F C 0.734 176.507 175.800 -0.045 0.000 1.106 155 F CA -0.612 57.227 58.000 -0.268 0.000 1.170 155 F CB 0.317 39.005 39.000 -0.521 0.000 1.113 155 F HN -0.002 nan 8.300 nan 0.000 0.521 156 M N 5.188 124.524 119.600 -0.441 0.000 2.206 156 M HA -0.190 4.285 4.480 -0.008 0.000 0.197 156 M C -0.541 175.729 176.300 -0.050 0.000 0.375 156 M CA 0.318 55.417 55.300 -0.335 0.000 0.410 156 M CB -2.871 29.360 32.600 -0.614 0.000 1.204 156 M HN 0.155 nan 8.290 nan 0.000 0.932 157 V N 0.275 120.191 119.914 0.003 0.000 2.673 157 V HA 0.387 4.502 4.120 -0.008 0.000 0.303 157 V C 1.700 177.794 176.094 -0.001 0.000 1.046 157 V CA 1.522 63.827 62.300 0.009 0.000 1.126 157 V CB 0.942 32.776 31.823 0.018 0.000 0.934 157 V HN 1.001 nan 8.190 nan 0.000 0.487 158 G N 3.223 111.968 108.800 -0.092 0.000 2.176 158 G HA2 -0.161 3.794 3.960 -0.008 0.000 0.232 158 G HA3 -0.161 3.794 3.960 -0.008 0.000 0.232 158 G C 0.022 174.600 174.900 -0.535 0.000 0.986 158 G CA -0.012 44.926 45.100 -0.270 0.000 0.643 158 G HN 0.778 nan 8.290 nan 0.000 0.522 159 H N -0.035 119.004 119.070 -0.051 0.000 2.768 159 H HA 0.403 4.953 4.556 -0.009 0.000 0.371 159 H C -2.760 172.529 175.328 -0.066 0.000 1.151 159 H CA -1.779 54.238 56.048 -0.052 0.000 1.165 159 H CB 2.130 31.848 29.762 -0.072 0.000 1.722 159 H HN 0.007 nan 8.280 nan 0.000 0.543 160 P HA 0.035 nan 4.420 nan 0.000 0.267 160 P C -0.600 176.688 177.300 -0.020 0.000 1.205 160 P CA 0.091 63.190 63.100 -0.002 0.000 0.765 160 P CB 0.670 32.376 31.700 0.010 0.000 0.828 161 V N 5.328 125.179 119.914 -0.105 0.000 2.789 161 V HA 0.456 4.571 4.120 -0.008 0.000 0.311 161 V C -0.083 175.805 176.094 -0.343 0.000 1.073 161 V CA -0.539 61.661 62.300 -0.166 0.000 0.921 161 V CB 2.200 33.906 31.823 -0.196 0.000 1.009 161 V HN 0.345 nan 8.190 nan 0.000 0.426 162 I N 3.944 124.319 120.570 -0.325 0.000 2.418 162 I HA 0.471 4.635 4.170 -0.008 0.000 0.287 162 I C -1.024 174.773 176.117 -0.532 0.000 1.008 162 I CA -0.231 60.791 61.300 -0.462 0.000 1.104 162 I CB 1.684 39.416 38.000 -0.448 0.000 1.264 162 I HN 0.429 nan 8.210 nan 0.000 0.438 163 F N 5.405 125.225 119.950 -0.216 0.000 2.405 163 F HA 0.374 4.896 4.527 -0.008 0.000 0.355 163 F C -0.406 175.295 175.800 -0.165 0.000 1.121 163 F CA -0.708 57.211 58.000 -0.135 0.000 1.112 163 F CB 0.747 39.731 39.000 -0.027 0.000 1.126 163 F HN 0.324 nan 8.300 nan 0.000 0.481 164 Y N 4.526 125.016 120.300 0.317 0.000 2.434 164 Y HA 0.455 5.000 4.550 -0.009 0.000 0.341 164 Y C -0.075 175.885 175.900 0.101 0.000 0.965 164 Y CA -0.725 57.524 58.100 0.249 0.000 1.205 164 Y CB 0.604 39.181 38.460 0.196 0.000 1.121 164 Y HN 0.369 nan 8.280 nan 0.000 0.507 165 I N 4.817 125.520 120.570 0.223 0.000 2.312 165 I HA 0.293 4.458 4.170 -0.008 0.000 0.290 165 I C -0.565 175.542 176.117 -0.016 0.000 1.008 165 I CA -0.533 60.788 61.300 0.034 0.000 1.226 165 I CB 0.908 38.905 38.000 -0.005 0.000 1.371 165 I HN 0.471 nan 8.210 nan 0.000 0.468 166 M N 8.088 127.534 119.600 -0.257 0.000 2.066 166 M HA 0.430 4.905 4.480 -0.008 0.000 0.340 166 M C -0.500 175.698 176.300 -0.170 0.000 1.053 166 M CA -0.526 54.575 55.300 -0.332 0.000 0.983 166 M CB 1.390 33.382 32.600 -1.013 0.000 1.520 166 M HN 0.411 nan 8.290 nan 0.000 0.428 167 V N 0.243 120.136 119.914 -0.035 0.000 3.040 167 V HA 0.701 4.816 4.120 -0.008 0.000 0.312 167 V C 0.179 176.300 176.094 0.044 0.000 1.115 167 V CA -0.743 61.566 62.300 0.015 0.000 0.998 167 V CB 2.153 33.986 31.823 0.018 0.000 1.042 167 V HN 0.841 nan 8.190 nan 0.000 0.433 168 D N -0.130 120.303 120.400 0.055 0.000 2.348 168 D HA 0.050 4.685 4.640 -0.008 0.000 0.211 168 D C 0.002 176.332 176.300 0.050 0.000 0.998 168 D CA 0.520 54.555 54.000 0.058 0.000 0.873 168 D CB 0.564 41.401 40.800 0.060 0.000 0.925 168 D HN 0.660 nan 8.370 nan 0.000 0.524 169 D N 0.470 120.898 120.400 0.046 0.000 2.386 169 D HA 0.111 4.746 4.640 -0.008 0.000 0.247 169 D C 1.010 177.330 176.300 0.033 0.000 1.336 169 D CA -0.599 53.425 54.000 0.039 0.000 0.976 169 D CB 1.988 42.812 40.800 0.039 0.000 1.257 169 D HN -0.261 nan 8.370 nan 0.000 0.570 170 V N 2.672 122.604 119.914 0.031 0.000 2.626 170 V HA -0.186 3.929 4.120 -0.008 0.000 0.252 170 V C 2.404 178.512 176.094 0.023 0.000 1.067 170 V CA 2.061 64.377 62.300 0.026 0.000 1.081 170 V CB -0.590 31.248 31.823 0.025 0.000 0.686 170 V HN 0.665 nan 8.190 nan 0.000 0.468 171 S N 0.690 116.403 115.700 0.022 0.000 2.474 171 S HA -0.151 4.314 4.470 -0.008 0.000 0.235 171 S C 1.785 176.395 174.600 0.016 0.000 0.997 171 S CA 0.942 59.153 58.200 0.018 0.000 0.949 171 S CB -0.361 62.850 63.200 0.017 0.000 0.766 171 S HN 0.643 nan 8.310 nan 0.000 0.517 172 R N -0.045 120.466 120.500 0.018 0.000 2.393 172 R HA 0.395 4.730 4.340 -0.008 0.000 0.244 172 R C 0.098 176.403 176.300 0.008 0.000 0.920 172 R CA -0.240 55.869 56.100 0.015 0.000 1.076 172 R CB -0.026 30.288 30.300 0.022 0.000 1.119 172 R HN 0.409 nan 8.270 nan 0.000 0.524 173 M N 3.348 122.952 119.600 0.006 0.000 2.307 173 M HA 0.115 4.590 4.480 -0.008 0.000 0.346 173 M C -2.186 174.100 176.300 -0.022 0.000 1.552 173 M CA -2.051 53.242 55.300 -0.011 0.000 1.116 173 M CB 0.538 33.137 32.600 -0.002 0.000 1.889 173 M HN -0.190 nan 8.290 nan 0.000 0.460 174 P HA 0.128 nan 4.420 nan 0.000 0.266 174 P C -1.119 176.136 177.300 -0.075 0.000 1.586 174 P CA 0.011 63.085 63.100 -0.043 0.000 1.088 174 P CB -0.134 31.543 31.700 -0.039 0.000 1.584 175 L N 5.553 126.751 121.223 -0.041 0.000 2.536 175 L HA 0.187 4.522 4.340 -0.008 0.000 0.282 175 L C 1.305 178.166 176.870 -0.015 0.000 1.147 175 L CA -0.437 54.387 54.840 -0.027 0.000 0.936 175 L CB -0.414 41.686 42.059 0.069 0.000 1.279 175 L HN 0.354 nan 8.230 nan 0.000 0.461 176 I N -0.714 119.823 120.570 -0.055 0.000 2.934 176 I HA 0.387 4.552 4.170 -0.008 0.000 0.315 176 I C 0.250 176.382 176.117 0.026 0.000 0.997 176 I CA -0.741 60.545 61.300 -0.022 0.000 1.184 176 I CB 1.102 39.072 38.000 -0.050 0.000 1.400 176 I HN 0.464 nan 8.210 nan 0.000 0.549 177 E N 3.195 123.413 120.200 0.029 0.000 2.289 177 E HA 0.391 4.736 4.350 -0.008 0.000 0.278 177 E C -1.267 175.368 176.600 0.058 0.000 1.032 177 E CA -0.566 55.864 56.400 0.050 0.000 0.854 177 E CB 1.049 30.767 29.700 0.030 0.000 1.046 177 E HN 0.543 nan 8.360 nan 0.000 0.409 178 L N 2.934 124.213 121.223 0.093 0.000 2.352 178 L HA 0.558 4.892 4.340 -0.008 0.000 0.269 178 L C 0.809 177.714 176.870 0.058 0.000 1.034 178 L CA -0.771 54.131 54.840 0.105 0.000 0.806 178 L CB 1.667 43.834 42.059 0.180 0.000 1.244 178 L HN 0.663 nan 8.230 nan 0.000 0.447 179 G N 0.408 109.233 108.800 0.042 0.000 2.568 179 G HA2 0.536 4.491 3.960 -0.008 0.000 0.293 179 G HA3 0.536 4.491 3.960 -0.008 0.000 0.293 179 G C -2.697 172.202 174.900 -0.001 0.000 1.347 179 G CA -1.361 43.746 45.100 0.012 0.000 1.039 179 G HN 0.331 nan 8.290 nan 0.000 0.523 180 P HA 0.146 nan 4.420 nan 0.000 0.264 180 P C 0.577 177.856 177.300 -0.036 0.000 1.183 180 P CA 0.369 63.454 63.100 -0.025 0.000 0.763 180 P CB 0.363 32.047 31.700 -0.027 0.000 0.807 181 L N -1.333 119.864 121.223 -0.044 0.000 4.937 181 L HA -0.281 4.054 4.340 -0.008 0.000 0.422 181 L C 0.332 177.148 176.870 -0.090 0.000 1.059 181 L CA 0.774 55.579 54.840 -0.058 0.000 1.111 181 L CB -1.111 40.915 42.059 -0.056 0.000 2.033 181 L HN 0.484 nan 8.230 nan 0.000 0.708 182 R N 0.367 120.814 120.500 -0.087 0.000 2.532 182 R HA 0.782 5.117 4.340 -0.008 0.000 0.295 182 R C 0.079 176.318 176.300 -0.102 0.000 0.968 182 R CA 0.392 56.397 56.100 -0.158 0.000 0.916 182 R CB 1.992 32.253 30.300 -0.065 0.000 1.124 182 R HN 0.266 nan 8.270 nan 0.000 0.463 183 S N 1.032 116.638 115.700 -0.157 0.000 2.643 183 S HA 0.828 5.292 4.470 -0.008 0.000 0.270 183 S C -1.238 173.371 174.600 0.014 0.000 1.166 183 S CA -0.921 57.239 58.200 -0.067 0.000 0.815 183 S CB 1.268 64.388 63.200 -0.133 0.000 1.139 183 S HN 0.566 nan 8.310 nan 0.000 0.472 184 F N -1.419 118.469 119.950 -0.104 0.000 2.877 184 F HA 0.877 5.401 4.527 -0.005 0.000 0.319 184 F C -2.103 173.645 175.800 -0.088 0.000 1.174 184 F CA -1.004 56.945 58.000 -0.086 0.000 0.903 184 F CB 0.952 39.993 39.000 0.069 0.000 1.357 184 F HN 0.998 nan 8.300 nan 0.000 0.472 185 K N 0.895 121.427 120.400 0.221 0.000 2.562 185 K HA 0.757 5.072 4.320 -0.008 0.000 0.267 185 K C -2.404 174.260 176.600 0.107 0.000 0.938 185 K CA -1.016 55.273 56.287 0.004 0.000 0.840 185 K CB 2.475 34.870 32.500 -0.175 0.000 1.390 185 K HN 0.628 nan 8.250 nan 0.000 0.428 186 V N 2.115 121.974 119.914 -0.091 0.000 2.581 186 V HA 0.590 4.705 4.120 -0.008 0.000 0.303 186 V C -1.089 174.772 176.094 -0.389 0.000 1.041 186 V CA -0.674 61.578 62.300 -0.081 0.000 0.907 186 V CB 0.931 32.788 31.823 0.055 0.000 0.994 186 V HN 0.663 nan 8.190 nan 0.000 0.442 187 F N 2.033 122.009 119.950 0.043 0.000 2.540 187 F HA 0.521 5.043 4.527 -0.008 0.000 0.317 187 F C 0.111 175.918 175.800 0.013 0.000 1.104 187 F CA -0.745 57.282 58.000 0.045 0.000 0.913 187 F CB 1.976 41.025 39.000 0.082 0.000 1.170 187 F HN 0.315 nan 8.300 nan 0.000 0.450 188 K N 5.357 125.880 120.400 0.206 0.000 2.227 188 K HA 0.637 4.951 4.320 -0.008 0.000 0.280 188 K C -0.835 175.846 176.600 0.136 0.000 1.041 188 K CA -0.315 56.047 56.287 0.125 0.000 0.905 188 K CB 0.651 33.204 32.500 0.088 0.000 1.068 188 K HN 0.771 nan 8.250 nan 0.000 0.470 189 I N -0.051 120.580 120.570 0.102 0.000 2.957 189 I HA 0.465 4.629 4.170 -0.008 0.000 0.310 189 I C -0.754 175.410 176.117 0.078 0.000 1.063 189 I CA -1.283 60.076 61.300 0.099 0.000 1.033 189 I CB 1.729 39.794 38.000 0.109 0.000 1.230 189 I HN 0.481 nan 8.210 nan 0.000 0.447 190 K N 3.839 124.280 120.400 0.069 0.000 2.322 190 K HA 0.399 4.714 4.320 -0.008 0.000 0.283 190 K C -2.385 174.247 176.600 0.053 0.000 1.042 190 K CA -1.428 54.891 56.287 0.053 0.000 0.958 190 K CB 0.696 33.220 32.500 0.040 0.000 0.984 190 K HN 0.489 nan 8.250 nan 0.000 0.473 191 P HA 0.136 nan 4.420 nan 0.000 0.287 191 P C -0.983 176.335 177.300 0.031 0.000 1.294 191 P CA -0.360 62.766 63.100 0.044 0.000 0.776 191 P CB 1.078 32.806 31.700 0.047 0.000 0.889 192 E N 2.645 122.857 120.200 0.020 0.000 2.390 192 E HA 0.020 4.365 4.350 -0.008 0.000 0.261 192 E C 1.010 177.614 176.600 0.006 0.000 1.076 192 E CA -0.229 56.173 56.400 0.005 0.000 0.905 192 E CB 1.035 30.726 29.700 -0.015 0.000 0.984 192 E HN 0.316 nan 8.360 nan 0.000 0.427 193 K N 1.567 121.965 120.400 -0.003 0.000 2.026 193 K HA -0.095 4.220 4.320 -0.008 0.000 0.208 193 K C 0.417 177.014 176.600 -0.005 0.000 1.048 193 K CA 1.373 57.660 56.287 0.001 0.000 0.929 193 K CB 0.167 32.662 32.500 -0.009 0.000 0.713 193 K HN 0.287 nan 8.250 nan 0.000 0.439 194 R N 0.351 120.816 120.500 -0.058 0.000 2.368 194 R HA 0.100 4.435 4.340 -0.008 0.000 0.302 194 R C 1.048 177.264 176.300 -0.140 0.000 1.002 194 R CA -0.289 55.730 56.100 -0.135 0.000 0.929 194 R CB 0.541 30.690 30.300 -0.252 0.000 1.073 194 R HN 0.363 nan 8.270 nan 0.000 0.464 195 W N 2.883 124.131 121.300 -0.086 0.000 2.364 195 W HA -0.209 4.445 4.660 -0.009 0.000 0.281 195 W C 0.405 176.808 176.519 -0.193 0.000 1.219 195 W CA 0.708 57.975 57.345 -0.130 0.000 1.220 195 W CB -0.362 29.031 29.460 -0.112 0.000 1.127 195 W HN 0.575 nan 8.180 nan 0.000 0.556 196 Q N 1.137 120.355 119.800 -0.970 0.000 2.124 196 Q HA -0.160 4.175 4.340 -0.008 0.000 0.202 196 Q C 1.807 177.561 176.000 -0.410 0.000 0.977 196 Q CA 2.287 57.481 55.803 -1.015 0.000 0.850 196 Q CB -0.495 27.543 28.738 -1.166 0.000 0.901 196 Q HN 0.210 nan 8.270 nan 0.000 0.429 197 D N -0.315 119.916 120.400 -0.282 0.000 2.234 197 D HA -0.013 4.622 4.640 -0.008 0.000 0.205 197 D C 1.720 177.963 176.300 -0.096 0.000 0.962 197 D CA 0.578 54.497 54.000 -0.135 0.000 0.855 197 D CB 0.147 40.889 40.800 -0.097 0.000 0.951 197 D HN 0.279 nan 8.370 nan 0.000 0.500 198 I N 0.426 120.938 120.570 -0.096 0.000 2.252 198 I HA -0.236 3.929 4.170 -0.008 0.000 0.245 198 I C 2.537 178.560 176.117 -0.157 0.000 1.102 198 I CA 0.759 62.005 61.300 -0.090 0.000 1.385 198 I CB -0.187 37.776 38.000 -0.061 0.000 1.064 198 I HN -0.074 nan 8.210 nan 0.000 0.414 199 S N 0.677 116.301 115.700 -0.126 0.000 2.368 199 S HA -0.137 4.328 4.470 -0.008 0.000 0.224 199 S C 2.111 176.628 174.600 -0.139 0.000 1.029 199 S CA 1.307 59.425 58.200 -0.136 0.000 0.988 199 S CB -0.080 63.108 63.200 -0.021 0.000 0.838 199 S HN 0.278 nan 8.310 nan 0.000 0.462 200 M N 0.125 119.678 119.600 -0.080 0.000 2.288 200 M HA 0.062 4.537 4.480 -0.008 0.000 0.266 200 M C 2.032 178.331 176.300 -0.001 0.000 1.072 200 M CA 0.856 56.150 55.300 -0.009 0.000 1.132 200 M CB -0.308 32.315 32.600 0.039 0.000 1.386 200 M HN 0.304 nan 8.290 nan 0.000 0.432 201 M N 0.095 119.662 119.600 -0.055 0.000 2.446 201 M HA -0.118 4.357 4.480 -0.008 0.000 0.263 201 M C 1.870 177.980 176.300 -0.317 0.000 1.066 201 M CA 1.449 56.669 55.300 -0.134 0.000 1.087 201 M CB -0.995 31.551 32.600 -0.091 0.000 1.406 201 M HN 0.257 nan 8.290 nan 0.000 0.459 202 R N -0.693 119.549 120.500 -0.430 0.000 2.127 202 R HA -0.135 4.200 4.340 -0.008 0.000 0.238 202 R C 2.063 178.150 176.300 -0.354 0.000 1.134 202 R CA 1.076 56.741 56.100 -0.725 0.000 0.975 202 R CB -0.204 29.462 30.300 -1.056 0.000 0.865 202 R HN 0.321 nan 8.270 nan 0.000 0.447 203 M N 0.686 120.134 119.600 -0.254 0.000 2.117 203 M HA -0.153 4.322 4.480 -0.008 0.000 0.262 203 M C 2.177 178.286 176.300 -0.319 0.000 1.065 203 M CA 1.582 56.775 55.300 -0.178 0.000 1.114 203 M CB -0.731 31.836 32.600 -0.055 0.000 1.361 203 M HN 0.070 nan 8.290 nan 0.000 0.408 204 K N -0.158 119.818 120.400 -0.705 0.000 2.001 204 K HA -0.115 4.200 4.320 -0.008 0.000 0.208 204 K C 1.885 178.264 176.600 -0.368 0.000 1.048 204 K CA 1.834 57.614 56.287 -0.846 0.000 0.932 204 K CB -0.021 31.572 32.500 -1.511 0.000 0.715 204 K HN 0.204 nan 8.250 nan 0.000 0.437 205 T N 1.952 116.364 114.554 -0.237 0.000 2.652 205 T HA -0.152 4.192 4.350 -0.008 0.000 0.267 205 T C 1.895 176.650 174.700 0.092 0.000 1.039 205 T CA 1.798 63.906 62.100 0.013 0.000 1.153 205 T CB -0.246 68.737 68.868 0.192 0.000 0.863 205 T HN 0.208 nan 8.240 nan 0.000 0.428 206 I N 1.188 121.796 120.570 0.063 0.000 2.208 206 I HA -0.168 3.997 4.170 -0.008 0.000 0.245 206 I C 2.871 178.953 176.117 -0.058 0.000 1.097 206 I CA 1.385 62.694 61.300 0.016 0.000 1.363 206 I CB -0.781 37.240 38.000 0.035 0.000 1.051 206 I HN 0.335 nan 8.210 nan 0.000 0.413 207 G N 0.400 109.148 108.800 -0.087 0.000 2.421 207 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.216 207 G HA3 -0.231 3.724 3.960 -0.008 0.000 0.216 207 G C 1.491 176.316 174.900 -0.125 0.000 1.171 207 G CA 0.665 45.698 45.100 -0.112 0.000 0.775 207 G HN 0.435 nan 8.290 nan 0.000 0.543 208 E N -0.125 120.003 120.200 -0.119 0.000 2.085 208 E HA -0.164 4.181 4.350 -0.008 0.000 0.194 208 E C 2.253 178.711 176.600 -0.237 0.000 0.994 208 E CA 1.202 57.505 56.400 -0.161 0.000 0.801 208 E CB -0.223 29.377 29.700 -0.168 0.000 0.743 208 E HN 0.591 nan 8.360 nan 0.000 0.453 209 H N 0.213 119.116 119.070 -0.279 0.000 2.428 209 H HA 0.003 4.553 4.556 -0.009 0.000 0.296 209 H C 2.011 176.977 175.328 -0.605 0.000 1.062 209 H CA 1.041 56.823 56.048 -0.443 0.000 1.350 209 H CB 0.020 29.469 29.762 -0.521 0.000 1.403 209 H HN 0.103 nan 8.280 nan 0.000 0.533 210 I N -0.480 119.897 120.570 -0.322 0.000 2.179 210 I HA -0.257 3.908 4.170 -0.008 0.000 0.242 210 I C 1.986 177.918 176.117 -0.310 0.000 1.088 210 I CA 0.961 62.058 61.300 -0.339 0.000 1.357 210 I CB -0.204 37.659 38.000 -0.229 0.000 1.051 210 I HN 0.116 nan 8.210 nan 0.000 0.409 211 V N 1.001 120.779 119.914 -0.227 0.000 2.295 211 V HA -0.282 3.832 4.120 -0.008 0.000 0.246 211 V C 2.686 178.704 176.094 -0.127 0.000 1.049 211 V CA 2.023 64.220 62.300 -0.171 0.000 1.024 211 V CB -0.975 30.777 31.823 -0.118 0.000 0.648 211 V HN 0.493 nan 8.190 nan 0.000 0.447 212 A N -0.240 122.503 122.820 -0.129 0.000 1.898 212 A HA -0.199 4.116 4.320 -0.008 0.000 0.216 212 A C 2.014 179.689 177.584 0.153 0.000 1.181 212 A CA 2.160 54.194 52.037 -0.005 0.000 0.620 212 A CB -0.354 18.623 19.000 -0.038 0.000 0.819 212 A HN 0.883 nan 8.150 nan 0.000 0.442 213 H N -4.349 114.714 119.070 -0.011 0.000 2.950 213 H HA 0.196 4.748 4.556 -0.008 0.000 0.202 213 H C 1.675 177.013 175.328 0.016 0.000 0.893 213 H CA 0.458 56.567 56.048 0.101 0.000 0.931 213 H CB -0.664 29.177 29.762 0.132 0.000 1.158 213 H HN 0.325 nan 8.280 nan 0.000 0.545 214 I N 2.848 123.026 120.570 -0.653 0.000 2.264 214 I HA -0.317 3.848 4.170 -0.008 0.000 0.248 214 I C 2.893 178.874 176.117 -0.227 0.000 1.111 214 I CA 2.295 63.351 61.300 -0.408 0.000 1.382 214 I CB -0.345 37.282 38.000 -0.622 0.000 1.060 214 I HN 0.374 nan 8.210 nan 0.000 0.418 215 Q N 0.432 120.027 119.800 -0.340 0.000 2.234 215 Q HA -0.230 4.105 4.340 -0.008 0.000 0.206 215 Q C 1.630 177.443 176.000 -0.312 0.000 0.980 215 Q CA 1.596 57.184 55.803 -0.358 0.000 0.869 215 Q CB -0.430 28.021 28.738 -0.479 0.000 0.912 215 Q HN 0.595 nan 8.270 nan 0.000 0.436 216 H N 0.147 119.207 119.070 -0.017 0.000 2.563 216 H HA 0.169 4.721 4.556 -0.007 0.000 0.264 216 H C 0.805 176.160 175.328 0.045 0.000 0.957 216 H CA 0.920 56.977 56.048 0.014 0.000 1.173 216 H CB 0.516 30.298 29.762 0.033 0.000 1.420 216 H HN 0.583 nan 8.280 nan 0.000 0.551 217 E N 0.701 120.996 120.200 0.158 0.000 2.340 217 E HA 0.095 4.440 4.350 -0.008 0.000 0.198 217 E C 0.639 177.319 176.600 0.134 0.000 0.961 217 E CA 0.170 56.677 56.400 0.179 0.000 0.905 217 E CB 1.175 31.056 29.700 0.303 0.000 0.884 217 E HN 0.133 nan 8.360 nan 0.000 0.491 218 V N -1.960 118.008 119.914 0.090 0.000 3.102 218 V HA 0.337 4.452 4.120 -0.008 0.000 0.312 218 V C -0.248 175.816 176.094 -0.050 0.000 1.135 218 V CA -0.851 61.486 62.300 0.063 0.000 1.022 218 V CB 2.254 34.163 31.823 0.142 0.000 1.056 218 V HN -0.167 nan 8.190 nan 0.000 0.436 219 D N 0.387 120.728 120.400 -0.099 0.000 2.277 219 D HA 0.236 4.871 4.640 -0.008 0.000 0.209 219 D C -0.272 175.589 176.300 -0.732 0.000 0.970 219 D CA 1.549 55.325 54.000 -0.373 0.000 0.874 219 D CB 0.534 41.144 40.800 -0.316 0.000 0.982 219 D HN 0.512 nan 8.370 nan 0.000 0.504 220 F N 0.058 119.986 119.950 -0.038 0.000 2.599 220 F HA 0.458 4.979 4.527 -0.008 0.000 0.311 220 F C -0.591 175.197 175.800 -0.020 0.000 1.076 220 F CA -1.201 56.753 58.000 -0.077 0.000 0.937 220 F CB 2.239 41.159 39.000 -0.134 0.000 1.282 220 F HN -0.325 nan 8.300 nan 0.000 0.460 221 L N 2.043 123.319 121.223 0.089 0.000 2.422 221 L HA 0.725 5.059 4.340 -0.008 0.000 0.264 221 L C -2.109 174.716 176.870 -0.075 0.000 0.984 221 L CA -0.483 54.410 54.840 0.089 0.000 0.819 221 L CB 1.694 43.765 42.059 0.020 0.000 1.330 221 L HN 0.468 nan 8.230 nan 0.000 0.410 222 F N 2.880 122.919 119.950 0.148 0.000 2.532 222 F HA 0.635 5.156 4.527 -0.009 0.000 0.321 222 F C -0.415 175.310 175.800 -0.124 0.000 1.089 222 F CA -0.324 57.698 58.000 0.037 0.000 0.926 222 F CB 1.955 41.050 39.000 0.158 0.000 1.168 222 F HN 0.445 nan 8.300 nan 0.000 0.459 223 C N 4.903 124.079 119.300 -0.206 0.000 2.319 223 C HA 0.770 5.224 4.460 -0.008 0.000 0.323 223 C C -0.198 174.573 174.990 -0.364 0.000 1.277 223 C CA -1.000 57.775 59.018 -0.405 0.000 1.517 223 C CB -0.090 27.098 27.740 -0.920 0.000 2.206 223 C HN 0.709 nan 8.230 nan 0.000 0.486 224 M N 1.671 121.164 119.600 -0.179 0.000 2.619 224 M HA 0.380 4.855 4.480 -0.008 0.000 0.297 224 M C -0.994 175.151 176.300 -0.258 0.000 1.229 224 M CA -0.466 54.722 55.300 -0.185 0.000 0.860 224 M CB 1.782 34.328 32.600 -0.089 0.000 1.741 224 M HN 0.519 nan 8.290 nan 0.000 0.462 225 D N 0.767 120.997 120.400 -0.284 0.000 2.357 225 D HA 0.082 4.717 4.640 -0.008 0.000 0.242 225 D C 0.442 176.456 176.300 -0.476 0.000 1.153 225 D CA -0.013 53.802 54.000 -0.308 0.000 0.918 225 D CB 1.619 42.235 40.800 -0.307 0.000 1.181 225 D HN 0.326 nan 8.370 nan 0.000 0.435 226 V N 1.190 120.858 119.914 -0.411 0.000 3.174 226 V HA -0.073 4.042 4.120 -0.008 0.000 0.254 226 V C 0.504 176.432 176.094 -0.277 0.000 1.120 226 V CA 0.705 62.690 62.300 -0.525 0.000 1.114 226 V CB -0.196 31.497 31.823 -0.217 0.000 0.756 226 V HN 0.556 nan 8.190 nan 0.000 0.467 227 D N 1.766 121.957 120.400 -0.347 0.000 2.977 227 D HA 0.053 4.688 4.640 -0.008 0.000 0.241 227 D C 0.246 176.333 176.300 -0.354 0.000 1.206 227 D CA -0.080 53.520 54.000 -0.667 0.000 0.902 227 D CB -0.286 40.005 40.800 -0.849 0.000 1.131 227 D HN 0.781 nan 8.370 nan 0.000 0.447 228 Q N -1.893 117.842 119.800 -0.108 0.000 2.590 228 Q HA 0.652 4.987 4.340 -0.008 0.000 0.295 228 Q C -1.644 174.436 176.000 0.133 0.000 0.973 228 Q CA -1.238 54.568 55.803 0.005 0.000 0.768 228 Q CB 1.782 30.475 28.738 -0.075 0.000 1.479 228 Q HN -0.053 nan 8.270 nan 0.000 0.419 229 V N 1.004 120.964 119.914 0.077 0.000 2.686 229 V HA 0.443 4.558 4.120 -0.008 0.000 0.306 229 V C -1.034 175.075 176.094 0.024 0.000 1.065 229 V CA -0.731 61.622 62.300 0.089 0.000 0.894 229 V CB 1.533 33.451 31.823 0.158 0.000 1.004 229 V HN 0.686 nan 8.190 nan 0.000 0.424 230 F N 2.978 122.922 119.950 -0.010 0.000 2.484 230 F HA 0.270 4.792 4.527 -0.008 0.000 0.360 230 F C 1.489 177.301 175.800 0.020 0.000 1.101 230 F CA 0.372 58.383 58.000 0.019 0.000 1.251 230 F CB 0.889 39.916 39.000 0.046 0.000 1.132 230 F HN 0.496 nan 8.300 nan 0.000 0.570 231 Q N 0.826 120.654 119.800 0.046 0.000 2.353 231 Q HA 0.166 4.500 4.340 -0.008 0.000 0.240 231 Q C -0.138 175.590 176.000 -0.453 0.000 0.868 231 Q CA 0.494 56.250 55.803 -0.078 0.000 0.944 231 Q CB 0.891 29.668 28.738 0.066 0.000 1.104 231 Q HN 0.666 nan 8.270 nan 0.000 0.531 232 D N -0.586 119.461 120.400 -0.588 0.000 2.768 232 D HA 0.128 4.763 4.640 -0.008 0.000 0.327 232 D C -0.910 175.285 176.300 -0.174 0.000 1.302 232 D CA -0.500 53.185 54.000 -0.525 0.000 0.897 232 D CB 1.325 42.036 40.800 -0.148 0.000 1.420 232 D HN -0.331 nan 8.370 nan 0.000 0.494 233 K N 0.979 121.431 120.400 0.086 0.000 2.466 233 K HA 0.038 4.353 4.320 -0.008 0.000 0.278 233 K C -0.273 176.457 176.600 0.215 0.000 1.048 233 K CA 0.432 56.843 56.287 0.207 0.000 1.088 233 K CB -0.409 32.194 32.500 0.173 0.000 0.884 233 K HN 0.309 nan 8.250 nan 0.000 0.478 234 F N 2.617 122.659 119.950 0.153 0.000 2.451 234 F HA 0.332 4.854 4.527 -0.008 0.000 0.367 234 F C 0.587 176.387 175.800 0.000 0.000 1.100 234 F CA -0.483 57.644 58.000 0.212 0.000 1.171 234 F CB 0.664 39.960 39.000 0.494 0.000 1.405 234 F HN 0.564 nan 8.300 nan 0.000 0.482 235 G N 1.525 110.343 108.800 0.031 0.000 2.857 235 G HA2 0.308 4.263 3.960 -0.008 0.000 0.217 235 G HA3 0.308 4.263 3.960 -0.008 0.000 0.217 235 G C 0.872 175.623 174.900 -0.247 0.000 1.357 235 G CA -0.092 44.946 45.100 -0.103 0.000 1.033 235 G HN 0.519 nan 8.290 nan 0.000 0.571 236 V N -0.534 119.208 119.914 -0.287 0.000 2.828 236 V HA -0.118 3.997 4.120 -0.008 0.000 0.260 236 V C 2.235 178.061 176.094 -0.448 0.000 1.101 236 V CA 2.407 64.442 62.300 -0.442 0.000 1.123 236 V CB -0.780 30.810 31.823 -0.388 0.000 0.704 236 V HN 0.733 nan 8.190 nan 0.000 0.493 237 E N 2.616 122.569 120.200 -0.412 0.000 2.409 237 E HA -0.189 4.156 4.350 -0.008 0.000 0.198 237 E C 1.809 178.080 176.600 -0.549 0.000 1.024 237 E CA 1.601 57.684 56.400 -0.527 0.000 0.861 237 E CB -0.772 28.617 29.700 -0.518 0.000 0.788 237 E HN 0.828 nan 8.360 nan 0.000 0.521 238 T N -1.321 112.947 114.554 -0.476 0.000 3.060 238 T HA 0.251 4.596 4.350 -0.008 0.000 0.249 238 T C 1.090 175.695 174.700 -0.157 0.000 1.079 238 T CA -0.398 61.482 62.100 -0.367 0.000 1.013 238 T CB -0.236 68.388 68.868 -0.406 0.000 0.975 238 T HN 0.011 nan 8.240 nan 0.000 0.518 239 L N 1.581 122.570 121.223 -0.390 0.000 2.439 239 L HA 0.645 4.979 4.340 -0.008 0.000 0.269 239 L C 0.951 177.516 176.870 -0.508 0.000 1.179 239 L CA -0.009 54.450 54.840 -0.635 0.000 0.828 239 L CB 0.542 41.806 42.059 -1.324 0.000 1.106 239 L HN 0.486 nan 8.230 nan 0.000 0.467 240 G N 0.845 109.419 108.800 -0.378 0.000 2.356 240 G HA2 0.144 4.099 3.960 -0.008 0.000 0.294 240 G HA3 0.144 4.099 3.960 -0.008 0.000 0.294 240 G C -0.104 174.897 174.900 0.168 0.000 1.423 240 G CA -0.462 44.608 45.100 -0.049 0.000 0.806 240 G HN 0.430 nan 8.290 nan 0.000 0.527 241 E N -0.342 119.966 120.200 0.181 0.000 2.058 241 E HA -0.060 4.285 4.350 -0.008 0.000 0.194 241 E C 1.318 177.991 176.600 0.122 0.000 0.997 241 E CA 1.942 58.441 56.400 0.165 0.000 0.801 241 E CB -0.170 29.609 29.700 0.132 0.000 0.746 241 E HN 0.714 nan 8.360 nan 0.000 0.450 242 S N -0.442 115.319 115.700 0.101 0.000 2.677 242 S HA 0.536 5.000 4.470 -0.008 0.000 0.283 242 S C -0.581 174.034 174.600 0.025 0.000 1.159 242 S CA -0.982 57.289 58.200 0.118 0.000 1.001 242 S CB 2.059 65.385 63.200 0.210 0.000 1.032 242 S HN -0.103 nan 8.310 nan 0.000 0.487 243 V N 1.974 121.893 119.914 0.009 0.000 2.540 243 V HA 0.910 5.025 4.120 -0.008 0.000 0.302 243 V C 0.251 176.303 176.094 -0.071 0.000 1.035 243 V CA -0.483 61.788 62.300 -0.047 0.000 0.873 243 V CB 1.314 33.146 31.823 0.015 0.000 0.992 243 V HN 1.243 nan 8.190 nan 0.000 0.428 244 A N 3.559 126.197 122.820 -0.302 0.000 2.356 244 A HA 0.889 5.204 4.320 -0.008 0.000 0.323 244 A C -0.801 176.749 177.584 -0.056 0.000 1.119 244 A CA -0.715 51.081 52.037 -0.402 0.000 0.790 244 A CB 1.890 20.070 19.000 -1.367 0.000 1.273 244 A HN 0.760 nan 8.150 nan 0.000 0.452 245 Q N 1.027 120.909 119.800 0.137 0.000 2.322 245 Q HA 0.598 4.933 4.340 -0.008 0.000 0.265 245 Q C -1.534 174.632 176.000 0.276 0.000 0.985 245 Q CA -0.185 55.733 55.803 0.191 0.000 0.849 245 Q CB 1.051 29.934 28.738 0.241 0.000 1.274 245 Q HN 0.646 nan 8.270 nan 0.000 0.449 246 L N 3.665 124.986 121.223 0.163 0.000 2.360 246 L HA 0.216 4.551 4.340 -0.008 0.000 0.276 246 L C 0.537 177.554 176.870 0.244 0.000 1.121 246 L CA -0.283 54.658 54.840 0.169 0.000 0.845 246 L CB 0.919 43.014 42.059 0.059 0.000 1.143 246 L HN 0.598 nan 8.230 nan 0.000 0.452 247 Q N 2.065 122.036 119.800 0.286 0.000 2.289 247 Q HA 0.055 4.390 4.340 -0.008 0.000 0.273 247 Q C 0.830 177.003 176.000 0.288 0.000 1.029 247 Q CA 0.254 56.212 55.803 0.259 0.000 0.896 247 Q CB 1.687 30.620 28.738 0.325 0.000 1.182 247 Q HN 0.837 nan 8.270 nan 0.000 0.385 248 A N 5.252 128.165 122.820 0.155 0.000 1.958 248 A HA -0.190 4.125 4.320 -0.008 0.000 0.221 248 A C 1.154 178.879 177.584 0.236 0.000 1.178 248 A CA 1.422 53.527 52.037 0.113 0.000 0.642 248 A CB -0.516 18.229 19.000 -0.425 0.000 0.816 248 A HN 0.872 nan 8.150 nan 0.000 0.453 249 W N -2.251 118.988 121.300 -0.103 0.000 2.576 249 W HA 0.103 4.759 4.660 -0.008 0.000 0.270 249 W C 1.118 177.346 176.519 -0.485 0.000 1.255 249 W CA -0.306 56.797 57.345 -0.404 0.000 1.314 249 W CB -1.199 27.851 29.460 -0.683 0.000 1.101 249 W HN 0.575 nan 8.180 nan 0.000 0.595 250 W N -0.409 121.092 121.300 0.335 0.000 2.991 250 W HA 0.151 4.806 4.660 -0.009 0.000 0.391 250 W C 1.767 178.486 176.519 0.334 0.000 1.054 250 W CA -0.634 56.872 57.345 0.268 0.000 1.856 250 W CB -1.432 28.108 29.460 0.132 0.000 1.132 250 W HN -0.025 nan 8.180 nan 0.000 0.601 251 Y N 0.452 121.009 120.300 0.429 0.000 2.403 251 Y HA 0.001 4.546 4.550 -0.008 0.000 0.291 251 Y C 1.521 177.690 175.900 0.449 0.000 1.143 251 Y CA 1.330 59.691 58.100 0.435 0.000 1.257 251 Y CB -0.430 38.263 38.460 0.387 0.000 0.984 251 Y HN -0.100 nan 8.280 nan 0.000 0.550 252 K N 0.591 120.882 120.400 -0.182 0.000 2.358 252 K HA 0.419 4.734 4.320 -0.008 0.000 0.200 252 K C 0.745 177.391 176.600 0.078 0.000 1.030 252 K CA 0.217 56.420 56.287 -0.141 0.000 1.097 252 K CB 0.504 32.768 32.500 -0.393 0.000 0.862 252 K HN 0.303 nan 8.250 nan 0.000 0.534 253 A N 1.469 124.440 122.820 0.253 0.000 2.296 253 A HA 0.148 4.463 4.320 -0.008 0.000 0.264 253 A C -0.338 177.319 177.584 0.121 0.000 1.097 253 A CA -0.274 51.923 52.037 0.267 0.000 0.811 253 A CB 0.317 19.641 19.000 0.541 0.000 1.072 253 A HN 0.041 nan 8.150 nan 0.000 0.495 254 D N 0.346 120.688 120.400 -0.097 0.000 2.225 254 D HA 0.303 4.938 4.640 -0.008 0.000 0.249 254 D C -1.687 174.083 176.300 -0.884 0.000 1.052 254 D CA -1.259 52.553 54.000 -0.314 0.000 0.909 254 D CB 1.111 41.809 40.800 -0.170 0.000 1.186 254 D HN 0.127 nan 8.370 nan 0.000 0.431 255 P HA -0.157 nan 4.420 nan 0.000 0.216 255 P C 0.783 177.632 177.300 -0.750 0.000 1.154 255 P CA 1.154 63.452 63.100 -1.338 0.000 0.865 255 P CB 0.298 31.745 31.700 -0.421 0.000 0.789 256 N N -1.039 117.473 118.700 -0.312 0.000 2.573 256 N HA -0.095 4.640 4.740 -0.008 0.000 0.187 256 N C 0.904 176.428 175.510 0.023 0.000 1.107 256 N CA 0.932 53.997 53.050 0.025 0.000 0.918 256 N CB -0.543 38.010 38.487 0.109 0.000 0.966 256 N HN 0.233 nan 8.380 nan 0.000 0.448 257 D N -0.786 119.507 120.400 -0.178 0.000 2.389 257 D HA 0.070 4.705 4.640 -0.008 0.000 0.206 257 D C 0.238 176.431 176.300 -0.177 0.000 1.055 257 D CA -0.114 53.871 54.000 -0.025 0.000 0.856 257 D CB 0.329 41.206 40.800 0.128 0.000 0.957 257 D HN 0.187 nan 8.370 nan 0.000 0.509 258 F N 1.730 121.395 119.950 -0.476 0.000 2.602 258 F HA -0.036 4.486 4.527 -0.008 0.000 0.367 258 F C 1.719 176.957 175.800 -0.937 0.000 1.126 258 F CA -0.076 57.334 58.000 -0.984 0.000 1.321 258 F CB 0.617 38.930 39.000 -1.145 0.000 1.094 258 F HN -0.193 nan 8.300 nan 0.000 0.594 259 T N 0.636 114.577 114.554 -1.022 0.000 3.607 259 T HA 0.199 4.544 4.350 -0.008 0.000 0.225 259 T C -0.195 174.567 174.700 0.103 0.000 0.904 259 T CA -0.344 61.510 62.100 -0.410 0.000 0.962 259 T CB -1.188 67.473 68.868 -0.346 0.000 1.221 259 T HN 0.351 nan 8.240 nan 0.000 0.641 260 Y N 0.811 121.161 120.300 0.084 0.000 2.330 260 Y HA 0.278 4.823 4.550 -0.009 0.000 0.341 260 Y C 1.141 177.077 175.900 0.060 0.000 1.278 260 Y CA -1.388 56.796 58.100 0.139 0.000 1.453 260 Y CB 0.525 38.994 38.460 0.014 0.000 1.342 260 Y HN 0.252 nan 8.280 nan 0.000 0.590 261 E N 1.290 121.609 120.200 0.198 0.000 2.344 261 E HA 0.055 4.400 4.350 -0.008 0.000 0.270 261 E C -0.146 176.518 176.600 0.108 0.000 1.021 261 E CA -0.124 56.324 56.400 0.080 0.000 0.887 261 E CB 0.595 30.287 29.700 -0.013 0.000 0.997 261 E HN 0.395 nan 8.360 nan 0.000 0.429 262 R N 3.811 124.380 120.500 0.115 0.000 2.437 262 R HA 0.209 4.543 4.340 -0.008 0.000 0.257 262 R C -0.124 176.338 176.300 0.271 0.000 0.927 262 R CA -0.085 56.131 56.100 0.193 0.000 1.078 262 R CB 0.138 30.478 30.300 0.067 0.000 1.161 262 R HN 0.402 nan 8.270 nan 0.000 0.529 263 R N 1.938 122.501 120.500 0.106 0.000 2.202 263 R HA 0.105 4.440 4.340 -0.008 0.000 0.334 263 R C 1.251 177.323 176.300 -0.381 0.000 1.036 263 R CA -0.118 55.918 56.100 -0.108 0.000 0.878 263 R CB 0.933 31.187 30.300 -0.077 0.000 1.067 263 R HN 0.102 nan 8.270 nan 0.000 0.457 264 K N 1.623 121.520 120.400 -0.839 0.000 2.360 264 K HA -0.192 4.123 4.320 -0.008 0.000 0.201 264 K C 0.374 176.729 176.600 -0.409 0.000 1.046 264 K CA 1.443 57.077 56.287 -1.088 0.000 0.940 264 K CB 0.176 32.164 32.500 -0.853 0.000 0.748 264 K HN 0.391 nan 8.250 nan 0.000 0.465 265 E N 1.313 121.360 120.200 -0.254 0.000 2.347 265 E HA -0.015 4.330 4.350 -0.008 0.000 0.196 265 E C 0.457 177.003 176.600 -0.090 0.000 1.008 265 E CA 0.474 56.790 56.400 -0.139 0.000 0.852 265 E CB 0.221 29.856 29.700 -0.108 0.000 0.783 265 E HN 0.295 nan 8.360 nan 0.000 0.505 266 S N -0.703 114.950 115.700 -0.079 0.000 2.541 266 S HA 0.505 4.970 4.470 -0.008 0.000 0.283 266 S C 1.066 175.676 174.600 0.017 0.000 1.196 266 S CA -0.130 58.053 58.200 -0.029 0.000 1.062 266 S CB 1.399 64.570 63.200 -0.048 0.000 1.009 266 S HN 0.154 nan 8.310 nan 0.000 0.502 267 A N 3.732 126.579 122.820 0.045 0.000 2.121 267 A HA 0.210 4.525 4.320 -0.008 0.000 0.218 267 A C 1.908 179.521 177.584 0.049 0.000 1.154 267 A CA 1.424 53.503 52.037 0.069 0.000 0.679 267 A CB -0.796 18.265 19.000 0.103 0.000 0.795 267 A HN 1.168 nan 8.150 nan 0.000 0.458 268 A N -1.787 120.993 122.820 -0.068 0.000 2.275 268 A HA 0.303 4.618 4.320 -0.008 0.000 0.212 268 A C 0.632 178.158 177.584 -0.097 0.000 1.201 268 A CA -0.425 51.490 52.037 -0.204 0.000 0.843 268 A CB -0.535 18.087 19.000 -0.629 0.000 0.873 268 A HN 0.500 nan 8.150 nan 0.000 0.492 269 Y N 0.922 121.137 120.300 -0.141 0.000 2.810 269 Y HA 0.256 4.801 4.550 -0.009 0.000 0.332 269 Y C -0.274 175.545 175.900 -0.136 0.000 1.243 269 Y CA -0.025 58.004 58.100 -0.118 0.000 1.537 269 Y CB -0.033 38.377 38.460 -0.083 0.000 1.265 269 Y HN 0.221 nan 8.280 nan 0.000 0.572 270 I N 9.571 129.716 120.570 -0.710 0.000 2.468 270 I HA 0.279 4.444 4.170 -0.008 0.000 0.284 270 I C -2.445 173.145 176.117 -0.878 0.000 1.038 270 I CA -2.195 58.668 61.300 -0.729 0.000 1.083 270 I CB 1.885 39.523 38.000 -0.603 0.000 1.223 270 I HN 0.510 nan 8.210 nan 0.000 0.443 271 P HA 0.105 nan 4.420 nan 0.000 0.269 271 P C -0.512 176.662 177.300 -0.211 0.000 1.209 271 P CA -0.027 62.777 63.100 -0.494 0.000 0.776 271 P CB 0.391 31.956 31.700 -0.224 0.000 0.876 272 F N 1.053 121.005 119.950 0.003 0.000 2.553 272 F HA 0.285 4.808 4.527 -0.008 0.000 0.356 272 F C 1.980 177.784 175.800 0.006 0.000 1.142 272 F CA 1.951 59.963 58.000 0.021 0.000 1.322 272 F CB -0.168 38.849 39.000 0.028 0.000 1.126 272 F HN 0.649 nan 8.300 nan 0.000 0.599 273 G N 1.245 110.154 108.800 0.181 0.000 2.194 273 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.236 273 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.236 273 G C -0.178 174.756 174.900 0.057 0.000 0.987 273 G CA -0.222 44.935 45.100 0.096 0.000 0.635 273 G HN 0.581 nan 8.290 nan 0.000 0.520 274 E N -0.596 119.635 120.200 0.052 0.000 2.336 274 E HA 0.618 4.963 4.350 -0.008 0.000 0.267 274 E C 0.161 176.843 176.600 0.137 0.000 0.906 274 E CA -0.374 56.052 56.400 0.043 0.000 0.781 274 E CB 2.288 31.968 29.700 -0.033 0.000 1.261 274 E HN 1.517 nan 8.360 nan 0.000 0.436 275 G N 1.479 110.367 108.800 0.147 0.000 2.592 275 G HA2 -0.094 3.861 3.960 -0.008 0.000 0.685 275 G HA3 -0.094 3.861 3.960 -0.008 0.000 0.685 275 G C -0.600 174.458 174.900 0.265 0.000 1.278 275 G CA -0.628 44.658 45.100 0.309 0.000 0.822 275 G HN 0.536 nan 8.290 nan 0.000 0.652 276 D N -0.196 120.381 120.400 0.295 0.000 2.725 276 D HA 0.300 4.935 4.640 -0.008 0.000 0.269 276 D C 0.596 176.739 176.300 -0.261 0.000 1.018 276 D CA 1.263 55.311 54.000 0.080 0.000 0.956 276 D CB 0.436 41.505 40.800 0.448 0.000 1.141 276 D HN 0.310 nan 8.370 nan 0.000 0.478 277 F N -1.160 118.946 119.950 0.261 0.000 2.715 277 F HA 0.331 4.853 4.527 -0.008 0.000 0.318 277 F C -1.068 174.319 175.800 -0.687 0.000 1.141 277 F CA -1.309 56.620 58.000 -0.118 0.000 0.950 277 F CB 1.624 40.420 39.000 -0.340 0.000 1.374 277 F HN -0.297 nan 8.300 nan 0.000 0.477 278 Y N 1.746 121.487 120.300 -0.931 0.000 2.369 278 Y HA 0.500 5.045 4.550 -0.008 0.000 0.337 278 Y C -1.258 174.444 175.900 -0.330 0.000 0.961 278 Y CA -0.930 56.694 58.100 -0.792 0.000 1.186 278 Y CB 0.325 38.109 38.460 -1.126 0.000 1.139 278 Y HN 0.399 nan 8.280 nan 0.000 0.494 279 Y N 4.270 124.383 120.300 -0.311 0.000 2.299 279 Y HA 0.207 4.752 4.550 -0.008 0.000 0.326 279 Y C 0.344 176.169 175.900 -0.125 0.000 1.164 279 Y CA -0.517 57.534 58.100 -0.082 0.000 1.234 279 Y CB 0.624 39.146 38.460 0.103 0.000 1.219 279 Y HN 0.567 nan 8.280 nan 0.000 0.497 280 H N 1.561 120.713 119.070 0.137 0.000 2.580 280 H HA 0.377 4.928 4.556 -0.008 0.000 0.322 280 H C 0.240 175.637 175.328 0.115 0.000 1.082 280 H CA -0.259 55.837 56.048 0.079 0.000 1.383 280 H CB 1.332 31.155 29.762 0.101 0.000 1.450 280 H HN 0.972 nan 8.280 nan 0.000 0.505 281 A N 4.103 127.031 122.820 0.180 0.000 2.235 281 A HA 0.058 4.373 4.320 -0.008 0.000 0.208 281 A C 2.084 179.664 177.584 -0.007 0.000 1.172 281 A CA 0.798 52.901 52.037 0.111 0.000 0.786 281 A CB -0.331 18.727 19.000 0.098 0.000 0.804 281 A HN 0.799 nan 8.150 nan 0.000 0.479 282 A N -0.438 122.099 122.820 -0.471 0.000 2.121 282 A HA 0.342 4.657 4.320 -0.008 0.000 0.218 282 A C 0.735 178.165 177.584 -0.257 0.000 1.154 282 A CA 0.752 52.458 52.037 -0.551 0.000 0.679 282 A CB -0.221 18.096 19.000 -1.139 0.000 0.795 282 A HN 0.452 nan 8.150 nan 0.000 0.458 283 I N -0.736 119.799 120.570 -0.058 0.000 2.610 283 I HA 0.494 4.659 4.170 -0.008 0.000 0.289 283 I C -1.300 175.033 176.117 0.359 0.000 1.163 283 I CA -0.711 60.647 61.300 0.096 0.000 1.044 283 I CB 2.265 40.335 38.000 0.117 0.000 1.251 283 I HN 0.289 nan 8.210 nan 0.000 0.424 284 F N 3.630 123.742 119.950 0.270 0.000 2.703 284 F HA 0.940 5.462 4.527 -0.008 0.000 0.308 284 F C -0.394 175.526 175.800 0.199 0.000 1.126 284 F CA -0.513 57.645 58.000 0.263 0.000 0.959 284 F CB 1.332 40.465 39.000 0.221 0.000 1.297 284 F HN 0.564 nan 8.300 nan 0.000 0.441 285 G N -0.257 108.636 108.800 0.155 0.000 2.570 285 G HA2 0.857 4.812 3.960 -0.008 0.000 0.310 285 G HA3 0.857 4.812 3.960 -0.008 0.000 0.310 285 G C -0.723 174.068 174.900 -0.182 0.000 1.266 285 G CA -0.250 44.658 45.100 -0.321 0.000 0.825 285 G HN 2.150 nan 8.290 nan 0.000 0.483 286 G N -1.767 106.875 108.800 -0.263 0.000 2.339 286 G HA2 0.562 4.517 3.960 -0.008 0.000 0.275 286 G HA3 0.562 4.517 3.960 -0.008 0.000 0.275 286 G C -0.009 174.921 174.900 0.050 0.000 1.323 286 G CA 0.874 45.961 45.100 -0.023 0.000 0.927 286 G HN 1.914 nan 8.290 nan 0.000 0.486 287 T N -0.651 113.930 114.554 0.045 0.000 2.868 287 T HA 0.533 4.878 4.350 -0.008 0.000 0.292 287 T C -1.337 173.305 174.700 -0.097 0.000 1.028 287 T CA -0.425 61.606 62.100 -0.116 0.000 1.059 287 T CB 1.721 70.500 68.868 -0.149 0.000 0.991 287 T HN 0.202 nan 8.240 nan 0.000 0.531 288 P HA -0.085 nan 4.420 nan 0.000 0.216 288 P C 1.653 178.888 177.300 -0.109 0.000 1.150 288 P CA 1.177 64.198 63.100 -0.130 0.000 0.843 288 P CB -0.220 31.379 31.700 -0.168 0.000 0.787 289 T N -0.659 113.836 114.554 -0.098 0.000 2.708 289 T HA -0.170 4.175 4.350 -0.008 0.000 0.266 289 T C 1.796 176.474 174.700 -0.038 0.000 1.037 289 T CA 1.210 63.268 62.100 -0.069 0.000 1.146 289 T CB -0.622 68.213 68.868 -0.055 0.000 0.865 289 T HN 0.145 nan 8.240 nan 0.000 0.435 290 Q N 0.500 120.291 119.800 -0.015 0.000 2.079 290 Q HA 0.027 4.362 4.340 -0.008 0.000 0.200 290 Q C 2.661 178.660 176.000 -0.001 0.000 0.974 290 Q CA 0.851 56.670 55.803 0.026 0.000 0.840 290 Q CB -0.863 27.916 28.738 0.068 0.000 0.898 290 Q HN 0.399 nan 8.270 nan 0.000 0.430 291 V N 1.373 121.281 119.914 -0.010 0.000 2.515 291 V HA -0.209 3.906 4.120 -0.008 0.000 0.250 291 V C 2.293 178.352 176.094 -0.059 0.000 1.058 291 V CA 1.155 63.455 62.300 0.001 0.000 1.064 291 V CB -0.618 31.216 31.823 0.019 0.000 0.675 291 V HN 0.215 nan 8.190 nan 0.000 0.461 292 L N 0.967 122.146 121.223 -0.074 0.000 2.046 292 L HA -0.147 4.188 4.340 -0.008 0.000 0.208 292 L C 2.048 178.858 176.870 -0.101 0.000 1.077 292 L CA 2.273 57.058 54.840 -0.091 0.000 0.747 292 L CB -0.951 41.054 42.059 -0.091 0.000 0.896 292 L HN 0.371 nan 8.230 nan 0.000 0.432 293 N N -0.578 118.071 118.700 -0.086 0.000 2.216 293 N HA -0.119 4.616 4.740 -0.008 0.000 0.183 293 N C 1.815 177.170 175.510 -0.258 0.000 1.017 293 N CA 1.508 54.517 53.050 -0.067 0.000 0.861 293 N CB -0.190 38.327 38.487 0.049 0.000 0.986 293 N HN 0.457 nan 8.380 nan 0.000 0.428 294 I N 0.021 120.290 120.570 -0.501 0.000 2.127 294 I HA -0.317 3.848 4.170 -0.008 0.000 0.241 294 I C 2.257 177.931 176.117 -0.740 0.000 1.075 294 I CA 1.749 62.348 61.300 -1.168 0.000 1.334 294 I CB -0.774 36.699 38.000 -0.880 0.000 1.040 294 I HN 0.382 nan 8.210 nan 0.000 0.405 295 T N -1.673 112.652 114.554 -0.381 0.000 2.821 295 T HA -0.213 4.132 4.350 -0.008 0.000 0.267 295 T C 1.798 176.407 174.700 -0.152 0.000 1.046 295 T CA 1.130 63.094 62.100 -0.227 0.000 1.139 295 T CB -0.436 68.373 68.868 -0.097 0.000 0.871 295 T HN 0.386 nan 8.240 nan 0.000 0.454 296 Q N 0.325 120.047 119.800 -0.130 0.000 2.046 296 Q HA -0.085 4.250 4.340 -0.008 0.000 0.200 296 Q C 2.650 178.632 176.000 -0.029 0.000 0.975 296 Q CA 1.318 57.092 55.803 -0.048 0.000 0.836 296 Q CB -0.045 28.667 28.738 -0.043 0.000 0.896 296 Q HN 0.526 nan 8.270 nan 0.000 0.428 297 E N 0.005 120.163 120.200 -0.069 0.000 2.106 297 E HA -0.149 4.196 4.350 -0.008 0.000 0.192 297 E C 2.088 178.655 176.600 -0.054 0.000 0.984 297 E CA 0.710 57.106 56.400 -0.008 0.000 0.806 297 E CB -0.321 29.477 29.700 0.162 0.000 0.750 297 E HN 0.365 nan 8.360 nan 0.000 0.458 298 C N 0.407 119.619 119.300 -0.147 0.000 2.429 298 C HA -0.100 4.355 4.460 -0.008 0.000 0.277 298 C C 2.470 177.341 174.990 -0.198 0.000 1.262 298 C CA 0.239 59.155 59.018 -0.170 0.000 1.733 298 C CB -1.175 26.422 27.740 -0.238 0.000 2.010 298 C HN 0.316 nan 8.230 nan 0.000 0.483 299 F N 1.803 121.604 119.950 -0.248 0.000 2.259 299 F HA -0.041 4.481 4.527 -0.008 0.000 0.298 299 F C 2.227 177.904 175.800 -0.206 0.000 1.088 299 F CA 1.402 59.264 58.000 -0.229 0.000 1.358 299 F CB -0.398 38.503 39.000 -0.166 0.000 1.040 299 F HN 0.168 nan 8.300 nan 0.000 0.505 300 K N -0.480 119.823 120.400 -0.162 0.000 2.097 300 K HA -0.094 4.221 4.320 -0.008 0.000 0.206 300 K C 2.364 178.814 176.600 -0.251 0.000 1.049 300 K CA 1.176 57.350 56.287 -0.188 0.000 0.933 300 K CB -0.816 31.638 32.500 -0.078 0.000 0.717 300 K HN 0.393 nan 8.250 nan 0.000 0.442 301 G N 1.256 109.902 108.800 -0.256 0.000 2.408 301 G HA2 -0.194 3.761 3.960 -0.008 0.000 0.217 301 G HA3 -0.194 3.761 3.960 -0.008 0.000 0.217 301 G C 1.492 176.140 174.900 -0.420 0.000 1.150 301 G CA 0.456 45.424 45.100 -0.221 0.000 0.776 301 G HN 0.121 nan 8.290 nan 0.000 0.542 302 I N 0.342 120.447 120.570 -0.774 0.000 2.226 302 I HA -0.115 4.050 4.170 -0.008 0.000 0.245 302 I C 2.667 178.498 176.117 -0.477 0.000 1.100 302 I CA 0.679 61.581 61.300 -0.664 0.000 1.374 302 I CB -0.152 37.464 38.000 -0.640 0.000 1.057 302 I HN 0.121 nan 8.210 nan 0.000 0.413 303 L N 0.539 121.398 121.223 -0.608 0.000 2.056 303 L HA -0.216 4.119 4.340 -0.008 0.000 0.207 303 L C 2.637 179.354 176.870 -0.254 0.000 1.078 303 L CA 1.356 55.920 54.840 -0.461 0.000 0.749 303 L CB -0.576 41.186 42.059 -0.496 0.000 0.901 303 L HN 0.238 nan 8.230 nan 0.000 0.433 304 K N 0.344 120.617 120.400 -0.211 0.000 2.032 304 K HA -0.226 4.088 4.320 -0.008 0.000 0.209 304 K C 1.660 178.205 176.600 -0.092 0.000 1.048 304 K CA 1.972 58.185 56.287 -0.123 0.000 0.927 304 K CB -0.021 32.426 32.500 -0.089 0.000 0.712 304 K HN 0.163 nan 8.250 nan 0.000 0.441 305 D N 0.717 121.071 120.400 -0.077 0.000 2.149 305 D HA -0.137 4.497 4.640 -0.008 0.000 0.198 305 D C 1.701 177.961 176.300 -0.067 0.000 0.990 305 D CA 1.218 55.192 54.000 -0.043 0.000 0.839 305 D CB 0.018 40.826 40.800 0.014 0.000 0.948 305 D HN 0.294 nan 8.370 nan 0.000 0.460 306 K N 0.295 120.636 120.400 -0.099 0.000 2.097 306 K HA -0.089 4.225 4.320 -0.008 0.000 0.206 306 K C 1.841 178.394 176.600 -0.078 0.000 1.049 306 K CA 0.773 57.004 56.287 -0.094 0.000 0.933 306 K CB 0.127 32.554 32.500 -0.121 0.000 0.717 306 K HN -0.012 nan 8.250 nan 0.000 0.442 307 K N 0.624 120.975 120.400 -0.081 0.000 2.288 307 K HA -0.009 4.306 4.320 -0.008 0.000 0.201 307 K C 0.907 177.474 176.600 -0.055 0.000 1.048 307 K CA 0.750 56.998 56.287 -0.066 0.000 0.956 307 K CB 0.001 32.461 32.500 -0.067 0.000 0.746 307 K HN 0.148 nan 8.250 nan 0.000 0.461 308 N N 1.521 120.188 118.700 -0.056 0.000 2.273 308 N HA -0.048 4.687 4.740 -0.008 0.000 0.231 308 N C -0.726 174.754 175.510 -0.049 0.000 1.134 308 N CA 0.030 53.050 53.050 -0.050 0.000 0.856 308 N CB 0.285 38.743 38.487 -0.049 0.000 1.068 308 N HN 0.093 nan 8.380 nan 0.000 0.510 309 D N 1.128 121.498 120.400 -0.051 0.000 2.704 309 D HA -0.212 4.423 4.640 -0.008 0.000 0.232 309 D C -0.694 175.575 176.300 -0.051 0.000 1.183 309 D CA 0.662 54.632 54.000 -0.049 0.000 0.647 309 D CB -1.035 39.739 40.800 -0.044 0.000 1.013 309 D HN 0.473 nan 8.370 nan 0.000 0.415 310 I N -0.108 120.430 120.570 -0.053 0.000 2.827 310 I HA 0.438 4.603 4.170 -0.008 0.000 0.298 310 I C -1.436 174.650 176.117 -0.052 0.000 1.235 310 I CA -0.888 60.379 61.300 -0.056 0.000 1.021 310 I CB 1.935 39.901 38.000 -0.057 0.000 1.259 310 I HN 0.065 nan 8.210 nan 0.000 0.427 311 E N 5.585 125.746 120.200 -0.065 0.000 2.241 311 E HA 0.650 4.995 4.350 -0.008 0.000 0.263 311 E C -0.768 175.760 176.600 -0.120 0.000 0.882 311 E CA -0.757 55.608 56.400 -0.059 0.000 0.769 311 E CB 1.922 31.589 29.700 -0.056 0.000 1.185 311 E HN 0.784 nan 8.360 nan 0.000 0.415 312 A N 3.747 126.500 122.820 -0.111 0.000 2.587 312 A HA -0.113 4.202 4.320 -0.008 0.000 0.233 312 A C 1.173 178.529 177.584 -0.379 0.000 1.049 312 A CA 0.589 52.496 52.037 -0.215 0.000 0.754 312 A CB 0.506 19.341 19.000 -0.275 0.000 0.977 312 A HN 0.973 nan 8.150 nan 0.000 0.509 313 Q N 1.228 120.800 119.800 -0.379 0.000 2.096 313 Q HA -0.198 4.137 4.340 -0.008 0.000 0.208 313 Q C 0.417 175.844 176.000 -0.956 0.000 0.993 313 Q CA 2.273 57.696 55.803 -0.635 0.000 0.862 313 Q CB -0.071 28.320 28.738 -0.578 0.000 0.915 313 Q HN 0.884 nan 8.270 nan 0.000 0.416 314 W N -0.088 121.069 121.300 -0.238 0.000 2.862 314 W HA 0.222 4.877 4.660 -0.009 0.000 0.426 314 W C -0.008 176.477 176.519 -0.056 0.000 0.950 314 W CA -0.299 56.983 57.345 -0.105 0.000 2.150 314 W CB 0.185 29.727 29.460 0.137 0.000 1.161 314 W HN 0.392 nan 8.180 nan 0.000 0.696 315 H N -0.528 118.652 119.070 0.184 0.000 1.452 315 H HA -0.383 4.168 4.556 -0.008 0.000 0.090 315 H C 1.741 177.208 175.328 0.232 0.000 1.001 315 H CA 1.763 57.906 56.048 0.158 0.000 1.901 315 H CB -1.109 28.723 29.762 0.116 0.000 2.257 315 H HN 0.203 nan 8.280 nan 0.000 0.961 316 D N 0.852 121.459 120.400 0.345 0.000 2.228 316 D HA -0.197 4.438 4.640 -0.008 0.000 0.203 316 D C 1.714 178.108 176.300 0.158 0.000 0.988 316 D CA 1.787 55.919 54.000 0.220 0.000 0.864 316 D CB -0.485 40.372 40.800 0.094 0.000 0.928 316 D HN 0.712 nan 8.370 nan 0.000 0.469 317 E N 0.734 121.055 120.200 0.202 0.000 2.106 317 E HA -0.127 4.218 4.350 -0.008 0.000 0.192 317 E C 1.921 178.590 176.600 0.114 0.000 0.984 317 E CA 0.887 57.377 56.400 0.150 0.000 0.806 317 E CB 0.174 30.013 29.700 0.233 0.000 0.750 317 E HN 0.117 nan 8.360 nan 0.000 0.458 318 S N -0.098 115.692 115.700 0.150 0.000 2.368 318 S HA -0.148 4.317 4.470 -0.008 0.000 0.225 318 S C 1.716 176.250 174.600 -0.110 0.000 1.030 318 S CA 0.901 59.126 58.200 0.043 0.000 0.999 318 S CB -0.366 62.800 63.200 -0.057 0.000 0.844 318 S HN 0.437 nan 8.310 nan 0.000 0.459 319 H N 0.426 119.491 119.070 -0.009 0.000 2.357 319 H HA 0.030 4.581 4.556 -0.008 0.000 0.301 319 H C 2.237 177.493 175.328 -0.120 0.000 1.082 319 H CA 1.209 57.219 56.048 -0.065 0.000 1.342 319 H CB -0.583 29.134 29.762 -0.075 0.000 1.389 319 H HN 0.228 nan 8.280 nan 0.000 0.511 320 L N 1.477 122.666 121.223 -0.057 0.000 2.046 320 L HA -0.144 4.191 4.340 -0.008 0.000 0.208 320 L C 1.877 178.664 176.870 -0.138 0.000 1.077 320 L CA 1.461 56.145 54.840 -0.261 0.000 0.747 320 L CB -0.616 41.263 42.059 -0.300 0.000 0.896 320 L HN 0.128 nan 8.230 nan 0.000 0.432 321 N N -0.269 118.423 118.700 -0.014 0.000 2.188 321 N HA -0.207 4.528 4.740 -0.008 0.000 0.184 321 N C 1.826 177.311 175.510 -0.042 0.000 1.018 321 N CA 1.158 54.251 53.050 0.071 0.000 0.858 321 N CB -0.030 38.440 38.487 -0.029 0.000 0.989 321 N HN 0.267 nan 8.380 nan 0.000 0.426 322 K N 0.828 121.157 120.400 -0.117 0.000 2.057 322 K HA -0.136 4.179 4.320 -0.008 0.000 0.206 322 K C 1.989 178.533 176.600 -0.093 0.000 1.050 322 K CA 1.008 57.208 56.287 -0.145 0.000 0.935 322 K CB -0.780 31.651 32.500 -0.115 0.000 0.715 322 K HN 0.177 nan 8.250 nan 0.000 0.439 323 Y N -0.119 120.062 120.300 -0.199 0.000 2.145 323 Y HA -0.127 4.418 4.550 -0.008 0.000 0.286 323 Y C 1.606 177.393 175.900 -0.188 0.000 1.145 323 Y CA 1.998 59.944 58.100 -0.257 0.000 1.148 323 Y CB -0.352 37.841 38.460 -0.444 0.000 0.981 323 Y HN 0.096 nan 8.280 nan 0.000 0.507 324 F N -1.123 118.841 119.950 0.024 0.000 2.546 324 F HA -0.149 4.373 4.527 -0.009 0.000 0.298 324 F C 1.978 177.724 175.800 -0.090 0.000 1.120 324 F CA 0.102 58.058 58.000 -0.074 0.000 1.456 324 F CB -0.011 38.877 39.000 -0.186 0.000 1.088 324 F HN 0.224 nan 8.300 nan 0.000 0.572 325 L N 0.205 121.471 121.223 0.070 0.000 2.068 325 L HA -0.089 4.245 4.340 -0.008 0.000 0.204 325 L C 1.881 178.655 176.870 -0.160 0.000 1.076 325 L CA 1.726 56.548 54.840 -0.031 0.000 0.753 325 L CB -0.632 41.365 42.059 -0.103 0.000 0.910 325 L HN 0.052 nan 8.230 nan 0.000 0.439 326 L N -0.347 120.745 121.223 -0.217 0.000 2.109 326 L HA -0.047 4.288 4.340 -0.008 0.000 0.207 326 L C 0.329 177.005 176.870 -0.325 0.000 1.086 326 L CA 0.656 55.338 54.840 -0.263 0.000 0.760 326 L CB -0.418 41.471 42.059 -0.283 0.000 0.910 326 L HN 0.309 nan 8.230 nan 0.000 0.437 327 N N 1.166 119.607 118.700 -0.432 0.000 2.776 327 N HA 0.144 4.878 4.740 -0.008 0.000 0.245 327 N C -0.854 174.535 175.510 -0.202 0.000 1.121 327 N CA -0.333 52.485 53.050 -0.386 0.000 0.852 327 N CB 1.080 39.163 38.487 -0.672 0.000 1.142 327 N HN 0.022 nan 8.380 nan 0.000 0.514 328 K N 2.018 122.222 120.400 -0.328 0.000 2.524 328 K HA 0.093 4.408 4.320 -0.008 0.000 0.279 328 K C -2.006 174.501 176.600 -0.154 0.000 0.993 328 K CA -0.934 55.060 56.287 -0.487 0.000 1.030 328 K CB 0.153 31.860 32.500 -1.321 0.000 0.891 328 K HN 0.343 nan 8.250 nan 0.000 0.488 329 P HA 0.023 nan 4.420 nan 0.000 0.275 329 P C 0.549 177.954 177.300 0.174 0.000 1.227 329 P CA -0.143 62.905 63.100 -0.086 0.000 0.781 329 P CB 0.558 31.925 31.700 -0.555 0.000 0.906 330 T N -0.751 113.875 114.554 0.120 0.000 3.085 330 T HA 0.040 4.385 4.350 -0.008 0.000 0.263 330 T C 0.551 175.307 174.700 0.093 0.000 1.127 330 T CA 0.595 62.791 62.100 0.159 0.000 1.103 330 T CB -0.020 68.922 68.868 0.123 0.000 0.921 330 T HN 0.511 nan 8.240 nan 0.000 0.510 331 K N 0.039 120.451 120.400 0.020 0.000 2.557 331 K HA 0.606 4.920 4.320 -0.008 0.000 0.261 331 K C -2.070 174.462 176.600 -0.114 0.000 0.932 331 K CA -0.948 55.307 56.287 -0.053 0.000 0.829 331 K CB 1.842 34.305 32.500 -0.061 0.000 1.358 331 K HN 0.183 nan 8.250 nan 0.000 0.430 332 I N 4.533 125.014 120.570 -0.148 0.000 2.608 332 I HA 0.380 4.545 4.170 -0.008 0.000 0.295 332 I C -0.626 175.355 176.117 -0.226 0.000 1.049 332 I CA -1.107 60.088 61.300 -0.175 0.000 1.063 332 I CB 1.860 39.745 38.000 -0.192 0.000 1.248 332 I HN 0.408 nan 8.210 nan 0.000 0.424 333 L N 4.079 125.162 121.223 -0.233 0.000 2.322 333 L HA 0.448 4.783 4.340 -0.008 0.000 0.279 333 L C 0.595 177.274 176.870 -0.319 0.000 1.036 333 L CA -0.548 54.076 54.840 -0.360 0.000 0.807 333 L CB 1.735 43.538 42.059 -0.426 0.000 1.226 333 L HN 0.706 nan 8.230 nan 0.000 0.433 334 S N 1.950 117.367 115.700 -0.472 0.000 2.608 334 S HA 0.250 4.714 4.470 -0.008 0.000 0.261 334 S C -1.939 172.394 174.600 -0.445 0.000 1.314 334 S CA -0.977 56.684 58.200 -0.898 0.000 0.992 334 S CB 0.853 62.896 63.200 -1.929 0.000 0.935 334 S HN 0.442 nan 8.310 nan 0.000 0.564 335 P HA -0.015 nan 4.420 nan 0.000 0.228 335 P C 0.744 178.031 177.300 -0.023 0.000 1.151 335 P CA 0.946 63.987 63.100 -0.099 0.000 0.770 335 P CB -0.083 31.561 31.700 -0.093 0.000 0.786 336 E N -1.805 118.240 120.200 -0.259 0.000 2.268 336 E HA -0.172 4.173 4.350 -0.008 0.000 0.195 336 E C 0.888 177.335 176.600 -0.254 0.000 0.995 336 E CA 0.909 57.141 56.400 -0.280 0.000 0.836 336 E CB -0.440 29.062 29.700 -0.329 0.000 0.763 336 E HN 0.439 nan 8.360 nan 0.000 0.491 337 Y N -1.244 118.985 120.300 -0.119 0.000 2.490 337 Y HA 0.117 4.662 4.550 -0.009 0.000 0.281 337 Y C 0.569 176.546 175.900 0.128 0.000 1.174 337 Y CA -0.055 58.013 58.100 -0.053 0.000 1.295 337 Y CB 0.782 39.105 38.460 -0.227 0.000 1.062 337 Y HN -0.012 nan 8.280 nan 0.000 0.522 338 C N 1.234 120.696 119.300 0.269 0.000 3.096 338 C HA 0.137 4.592 4.460 -0.008 0.000 0.329 338 C C -0.822 174.435 174.990 0.444 0.000 0.912 338 C CA -1.168 58.068 59.018 0.362 0.000 1.168 338 C CB -1.215 26.761 27.740 0.393 0.000 1.627 338 C HN 0.538 nan 8.230 nan 0.000 0.622 339 W N 3.295 124.599 121.300 0.006 0.000 2.449 339 W HA 0.487 5.142 4.660 -0.009 0.000 0.331 339 W C -0.809 175.357 176.519 -0.588 0.000 1.119 339 W CA 0.093 57.266 57.345 -0.287 0.000 1.240 339 W CB 1.311 30.526 29.460 -0.409 0.000 1.251 339 W HN 0.596 nan 8.180 nan 0.000 0.576 340 D N 3.849 123.123 120.400 -1.876 0.000 2.427 340 D HA 0.108 4.743 4.640 -0.008 0.000 0.226 340 D C 0.325 175.927 176.300 -1.164 0.000 1.076 340 D CA -0.346 52.672 54.000 -1.638 0.000 0.849 340 D CB 0.277 39.874 40.800 -2.004 0.000 1.052 340 D HN 0.339 nan 8.370 nan 0.000 0.515 341 Y N 1.643 121.707 120.300 -0.393 0.000 2.569 341 Y HA -0.173 4.372 4.550 -0.009 0.000 0.293 341 Y C 1.941 177.805 175.900 -0.060 0.000 1.144 341 Y CA 0.634 58.697 58.100 -0.061 0.000 1.321 341 Y CB -0.040 38.472 38.460 0.088 0.000 0.982 341 Y HN 0.619 nan 8.280 nan 0.000 0.558 342 H N 0.125 119.142 119.070 -0.089 0.000 2.456 342 H HA -0.133 4.418 4.556 -0.009 0.000 0.296 342 H C 1.820 177.080 175.328 -0.112 0.000 1.079 342 H CA 1.628 57.630 56.048 -0.077 0.000 1.322 342 H CB -0.235 29.464 29.762 -0.104 0.000 1.388 342 H HN 0.341 nan 8.280 nan 0.000 0.538 343 I N -0.523 119.923 120.570 -0.206 0.000 2.676 343 I HA 0.033 4.198 4.170 -0.008 0.000 0.259 343 I C 1.552 177.688 176.117 0.032 0.000 1.194 343 I CA 0.627 61.823 61.300 -0.174 0.000 1.473 343 I CB -0.285 37.559 38.000 -0.261 0.000 1.096 343 I HN 0.573 nan 8.210 nan 0.000 0.443 344 G N 1.141 110.038 108.800 0.162 0.000 2.451 344 G HA2 -0.155 3.800 3.960 -0.008 0.000 0.208 344 G HA3 -0.155 3.800 3.960 -0.008 0.000 0.208 344 G C -1.120 174.071 174.900 0.484 0.000 1.248 344 G CA -0.509 44.736 45.100 0.242 0.000 0.989 344 G HN 0.038 nan 8.290 nan 0.000 0.559 345 L N 2.537 123.948 121.223 0.312 0.000 2.490 345 L HA 0.579 4.914 4.340 -0.008 0.000 0.256 345 L C -1.536 175.381 176.870 0.079 0.000 1.089 345 L CA -1.257 53.712 54.840 0.215 0.000 0.916 345 L CB 0.943 43.118 42.059 0.194 0.000 1.188 345 L HN 0.720 nan 8.230 nan 0.000 0.476 346 P HA 0.281 nan 4.420 nan 0.000 0.274 346 P C 0.651 177.939 177.300 -0.019 0.000 1.256 346 P CA -0.168 62.961 63.100 0.049 0.000 0.795 346 P CB 1.001 32.779 31.700 0.130 0.000 1.038 347 A N 0.733 123.555 122.820 0.003 0.000 1.917 347 A HA -0.219 4.096 4.320 -0.008 0.000 0.219 347 A C 1.784 179.347 177.584 -0.034 0.000 1.182 347 A CA 2.086 54.112 52.037 -0.017 0.000 0.633 347 A CB -1.210 17.784 19.000 -0.010 0.000 0.819 347 A HN 0.557 nan 8.150 nan 0.000 0.448 348 D N -0.258 120.140 120.400 -0.004 0.000 2.263 348 D HA -0.065 4.570 4.640 -0.008 0.000 0.208 348 D C 0.406 176.718 176.300 0.019 0.000 0.971 348 D CA 0.668 54.672 54.000 0.006 0.000 0.867 348 D CB -0.137 40.756 40.800 0.156 0.000 0.929 348 D HN 0.298 nan 8.370 nan 0.000 0.492 349 I N 1.990 122.463 120.570 -0.161 0.000 2.256 349 I HA 0.051 4.216 4.170 -0.008 0.000 0.294 349 I C 1.311 177.308 176.117 -0.199 0.000 1.127 349 I CA -0.236 60.870 61.300 -0.324 0.000 1.247 349 I CB 0.830 38.296 38.000 -0.890 0.000 1.460 349 I HN -0.247 nan 8.210 nan 0.000 0.511 350 K N 3.627 123.977 120.400 -0.083 0.000 2.044 350 K HA 0.093 4.408 4.320 -0.008 0.000 0.204 350 K C 0.394 176.958 176.600 -0.060 0.000 1.049 350 K CA 0.879 57.135 56.287 -0.052 0.000 0.945 350 K CB 0.262 32.758 32.500 -0.006 0.000 0.724 350 K HN 0.351 nan 8.250 nan 0.000 0.440 351 L N 0.776 121.952 121.223 -0.079 0.000 2.541 351 L HA 0.250 4.585 4.340 -0.008 0.000 0.266 351 L C -1.319 175.466 176.870 -0.143 0.000 0.966 351 L CA -0.520 54.274 54.840 -0.076 0.000 0.871 351 L CB 1.938 43.975 42.059 -0.038 0.000 1.232 351 L HN -0.260 nan 8.230 nan 0.000 0.408 352 V N 5.949 125.796 119.914 -0.111 0.000 2.521 352 V HA 0.154 4.268 4.120 -0.008 0.000 0.286 352 V C 0.879 176.906 176.094 -0.111 0.000 1.034 352 V CA -0.021 62.206 62.300 -0.122 0.000 1.045 352 V CB 0.858 32.674 31.823 -0.013 0.000 0.974 352 V HN 0.768 nan 8.190 nan 0.000 0.480 353 K N 3.406 123.694 120.400 -0.187 0.000 2.308 353 K HA 0.357 4.672 4.320 -0.008 0.000 0.197 353 K C 0.150 176.794 176.600 0.074 0.000 1.049 353 K CA 0.399 56.624 56.287 -0.103 0.000 0.991 353 K CB 0.307 32.626 32.500 -0.302 0.000 0.836 353 K HN 0.649 nan 8.250 nan 0.000 0.500 354 M N -0.090 119.539 119.600 0.048 0.000 2.413 354 M HA 0.313 4.788 4.480 -0.008 0.000 0.287 354 M C -1.798 174.559 176.300 0.095 0.000 1.186 354 M CA -0.358 54.956 55.300 0.024 0.000 0.927 354 M CB 2.275 34.843 32.600 -0.054 0.000 1.715 354 M HN 0.021 nan 8.290 nan 0.000 0.478 355 S N 1.960 117.734 115.700 0.123 0.000 2.548 355 S HA 0.791 5.256 4.470 -0.008 0.000 0.286 355 S C -1.542 173.233 174.600 0.291 0.000 1.098 355 S CA -0.781 57.532 58.200 0.188 0.000 0.930 355 S CB 0.846 64.187 63.200 0.235 0.000 1.070 355 S HN 0.693 nan 8.310 nan 0.000 0.480 356 W N 1.697 122.983 121.300 -0.023 0.000 2.158 356 W HA 0.367 5.022 4.660 -0.008 0.000 0.339 356 W C 0.806 177.330 176.519 0.008 0.000 1.294 356 W CA -0.578 56.748 57.345 -0.031 0.000 1.231 356 W CB 0.150 29.575 29.460 -0.059 0.000 1.143 356 W HN 0.559 nan 8.180 nan 0.000 0.571 357 Q N 1.299 121.199 119.800 0.165 0.000 2.235 357 Q HA 0.238 4.573 4.340 -0.008 0.000 0.250 357 Q C 0.070 176.140 176.000 0.118 0.000 0.909 357 Q CA -0.339 55.531 55.803 0.112 0.000 0.910 357 Q CB 1.300 30.003 28.738 -0.059 0.000 1.223 357 Q HN 0.336 nan 8.270 nan 0.000 0.432 358 T N 3.137 117.777 114.554 0.144 0.000 2.946 358 T HA 0.032 4.377 4.350 -0.008 0.000 0.311 358 T C 0.349 175.062 174.700 0.021 0.000 1.063 358 T CA -0.105 62.050 62.100 0.092 0.000 1.139 358 T CB 0.339 69.258 68.868 0.084 0.000 0.994 358 T HN 0.082 nan 8.240 nan 0.000 0.547 359 K N 3.134 123.475 120.400 -0.099 0.000 2.326 359 K HA 0.205 4.520 4.320 -0.008 0.000 0.275 359 K C 0.452 176.885 176.600 -0.278 0.000 1.018 359 K CA 0.028 56.118 56.287 -0.327 0.000 0.962 359 K CB 0.627 32.723 32.500 -0.674 0.000 0.953 359 K HN 0.671 nan 8.250 nan 0.000 0.475 360 E N 1.957 121.999 120.200 -0.262 0.000 4.017 360 E HA 0.093 4.438 4.350 -0.008 0.000 0.205 360 E C 0.233 176.765 176.600 -0.113 0.000 1.054 360 E CA -0.050 56.258 56.400 -0.153 0.000 1.398 360 E CB 0.171 29.816 29.700 -0.092 0.000 1.164 360 E HN 0.527 nan 8.360 nan 0.000 0.445 361 Y N 0.294 120.517 120.300 -0.128 0.000 2.193 361 Y HA -0.327 4.217 4.550 -0.009 0.000 0.285 361 Y C 2.458 178.279 175.900 -0.131 0.000 1.166 361 Y CA 1.040 59.040 58.100 -0.166 0.000 1.181 361 Y CB -0.142 38.222 38.460 -0.160 0.000 0.976 361 Y HN 0.297 nan 8.280 nan 0.000 0.520 362 N N 0.321 119.063 118.700 0.070 0.000 2.192 362 N HA -0.163 4.572 4.740 -0.008 0.000 0.188 362 N C 1.284 176.791 175.510 -0.005 0.000 1.013 362 N CA 1.564 54.634 53.050 0.033 0.000 0.863 362 N CB -0.217 38.284 38.487 0.024 0.000 0.990 362 N HN 0.108 nan 8.380 nan 0.000 0.430 363 V N -0.630 119.247 119.914 -0.062 0.000 2.690 363 V HA -0.014 4.101 4.120 -0.008 0.000 0.240 363 V C 2.144 178.141 176.094 -0.162 0.000 1.078 363 V CA 1.032 63.265 62.300 -0.111 0.000 1.102 363 V CB 0.013 31.736 31.823 -0.165 0.000 0.800 363 V HN 0.369 nan 8.190 nan 0.000 0.479 364 V N -1.205 118.551 119.914 -0.263 0.000 2.871 364 V HA 0.113 4.228 4.120 -0.008 0.000 0.256 364 V C 1.090 177.211 176.094 0.045 0.000 1.082 364 V CA 0.775 62.926 62.300 -0.249 0.000 1.105 364 V CB -0.700 30.719 31.823 -0.673 0.000 0.713 364 V HN 0.384 nan 8.190 nan 0.000 0.473 365 R N 1.070 121.578 120.500 0.013 0.000 2.664 365 R HA 0.520 4.855 4.340 -0.008 0.000 0.286 365 R C -0.213 176.123 176.300 0.059 0.000 0.967 365 R CA -0.313 55.797 56.100 0.018 0.000 0.933 365 R CB 0.995 31.114 30.300 -0.302 0.000 1.146 365 R HN 0.246 nan 8.270 nan 0.000 0.468 366 N N 1.589 120.369 118.700 0.132 0.000 2.200 366 N HA 0.029 4.764 4.740 -0.008 0.000 0.224 366 N C -0.933 174.665 175.510 0.147 0.000 1.179 366 N CA -0.014 53.107 53.050 0.119 0.000 0.877 366 N CB 0.466 39.014 38.487 0.102 0.000 1.072 366 N HN 0.627 nan 8.380 nan 0.000 0.519 367 N N -0.650 118.193 118.700 0.238 0.000 2.396 367 N HA 0.205 4.940 4.740 -0.008 0.000 0.275 367 N C 0.375 176.081 175.510 0.327 0.000 1.218 367 N CA -0.431 52.756 53.050 0.228 0.000 0.812 367 N CB 2.241 40.828 38.487 0.167 0.000 1.592 367 N HN -0.197 nan 8.380 nan 0.000 0.480 368 V N 0.000 120.041 119.914 0.212 0.000 2.409 368 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 368 V CA 0.000 62.434 62.300 0.223 0.000 1.235 368 V CB 0.000 31.915 31.823 0.153 0.000 1.184 368 V HN 0.000 nan 8.190 nan 0.000 0.556