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 1qcw_1_A DATA FIRST_RESID 102 DATA SEQUENCE TKEDIARKEQ LKSLLPPLDN IINLYDFEYL ASQTLTKQAW AYYSSGANDE DATA SEQUENCE VTHRENHNAY HRIFFKPKIL VDVRKVDIST DMLGSHVDVP FYVSATALCK DATA SEQUENCE LGNPLEGEKD VARGCGQGVT KVPQMISTLA SCSPEEIIEA APSDKQIQWY DATA SEQUENCE QLYVNSDRKI TDDLVKNVEK LGVKALFVTV DAPSLGQKEK DMKLKFXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XSKFIDPSLT WKDIEELKKK TKLPIVIKGV DATA SEQUENCE QRTEDVIKAA EIGVSGVVLS NHGGRQLDFS RAPIEVLAET MPILEQRNLK DATA SEQUENCE DKLEVFVDGG VRRGTDVLKA LCLGAKGVGL GRPFLYANSC YGRNGVEKAI DATA SEQUENCE EILRDEIEMS MRLLGVTSIA ELKPDLLDLS TLKARTVGVP NDVLYNEVYE DATA SEQUENCE GPTLTEFEDA 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 102 T HA 0.000 nan 4.350 nan 0.000 0.228 102 T C 0.000 174.698 174.700 -0.003 0.000 1.109 102 T CA 0.000 62.101 62.100 0.001 0.000 1.349 102 T CB 0.000 68.870 68.868 0.003 0.000 0.612 103 K N 0.926 121.324 120.400 -0.003 0.000 2.283 103 K HA -0.060 4.259 4.320 -0.000 0.000 0.202 103 K C 1.816 178.411 176.600 -0.008 0.000 1.048 103 K CA 1.486 57.770 56.287 -0.005 0.000 0.948 103 K CB -0.296 32.202 32.500 -0.004 0.000 0.742 103 K HN 0.778 nan 8.250 nan 0.000 0.458 104 E N 1.645 121.840 120.200 -0.008 0.000 2.472 104 E HA -0.167 4.183 4.350 -0.000 0.000 0.200 104 E C 1.241 177.830 176.600 -0.019 0.000 1.046 104 E CA 1.248 57.640 56.400 -0.013 0.000 0.871 104 E CB -0.380 29.314 29.700 -0.011 0.000 0.806 104 E HN 0.361 nan 8.360 nan 0.000 0.533 105 D N 1.528 121.919 120.400 -0.016 0.000 2.219 105 D HA -0.179 4.461 4.640 -0.000 0.000 0.205 105 D C 1.821 178.108 176.300 -0.023 0.000 0.970 105 D CA 0.831 54.819 54.000 -0.019 0.000 0.851 105 D CB -0.149 40.643 40.800 -0.014 0.000 0.943 105 D HN 0.413 nan 8.370 nan 0.000 0.488 106 I N 1.039 121.597 120.570 -0.019 0.000 2.761 106 I HA -0.076 4.094 4.170 -0.000 0.000 0.261 106 I C 2.733 178.835 176.117 -0.024 0.000 1.198 106 I CA 0.606 61.895 61.300 -0.020 0.000 1.482 106 I CB -0.150 37.841 38.000 -0.015 0.000 1.100 106 I HN -0.007 nan 8.210 nan 0.000 0.445 107 A N 1.046 123.850 122.820 -0.025 0.000 2.015 107 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 107 A C 2.384 179.943 177.584 -0.042 0.000 1.163 107 A CA 1.169 53.188 52.037 -0.030 0.000 0.646 107 A CB -0.387 18.596 19.000 -0.028 0.000 0.806 107 A HN 0.310 nan 8.150 nan 0.000 0.448 108 R N -0.687 119.785 120.500 -0.047 0.000 2.119 108 R HA 0.013 4.353 4.340 -0.000 0.000 0.222 108 R C 1.765 178.031 176.300 -0.058 0.000 1.088 108 R CA 0.834 56.897 56.100 -0.063 0.000 0.984 108 R CB -0.113 30.150 30.300 -0.062 0.000 0.884 108 R HN 0.202 nan 8.270 nan 0.000 0.447 109 K N 0.982 121.357 120.400 -0.043 0.000 2.209 109 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 109 K C 1.764 178.340 176.600 -0.038 0.000 1.048 109 K CA 1.085 57.349 56.287 -0.038 0.000 0.940 109 K CB 0.037 32.521 32.500 -0.028 0.000 0.729 109 K HN 0.341 nan 8.250 nan 0.000 0.451 110 E N 0.493 120.670 120.200 -0.037 0.000 2.046 110 E HA -0.164 4.185 4.350 -0.000 0.000 0.190 110 E C 1.726 178.302 176.600 -0.041 0.000 0.982 110 E CA 0.753 57.133 56.400 -0.033 0.000 0.800 110 E CB 0.292 29.975 29.700 -0.028 0.000 0.756 110 E HN 0.196 nan 8.360 nan 0.000 0.449 111 Q N 0.647 120.414 119.800 -0.055 0.000 1.942 111 Q HA -0.195 4.145 4.340 -0.000 0.000 0.203 111 Q C 2.414 178.367 176.000 -0.078 0.000 0.987 111 Q CA 0.885 56.646 55.803 -0.071 0.000 0.844 111 Q CB -1.000 27.676 28.738 -0.103 0.000 0.911 111 Q HN 0.269 nan 8.270 nan 0.000 0.423 112 L N 1.316 122.484 121.223 -0.091 0.000 1.965 112 L HA -0.178 4.162 4.340 -0.000 0.000 0.226 112 L C 1.134 177.953 176.870 -0.086 0.000 1.083 112 L CA 1.849 56.627 54.840 -0.103 0.000 0.790 112 L CB -0.652 41.354 42.059 -0.088 0.000 0.898 112 L HN 0.147 nan 8.230 nan 0.000 0.439 113 K N -0.891 119.473 120.400 -0.060 0.000 2.379 113 K HA 0.069 4.389 4.320 -0.000 0.000 0.284 113 K C 1.084 177.666 176.600 -0.031 0.000 1.044 113 K CA 0.755 57.017 56.287 -0.042 0.000 0.974 113 K CB 0.622 33.103 32.500 -0.031 0.000 0.962 113 K HN 0.465 nan 8.250 nan 0.000 0.474 114 S N 2.329 118.016 115.700 -0.021 0.000 1.885 114 S HA -0.257 4.213 4.470 -0.000 0.000 0.220 114 S C 1.207 175.806 174.600 -0.001 0.000 0.988 114 S CA 1.824 60.020 58.200 -0.006 0.000 1.627 114 S CB -1.162 62.035 63.200 -0.004 0.000 2.182 114 S HN 0.751 nan 8.310 nan 0.000 0.556 115 L N 1.203 122.419 121.223 -0.012 0.000 2.362 115 L HA 0.070 4.410 4.340 -0.000 0.000 0.219 115 L C 1.001 177.873 176.870 0.004 0.000 1.134 115 L CA 0.596 55.433 54.840 -0.005 0.000 0.807 115 L CB -0.454 41.596 42.059 -0.016 0.000 0.927 115 L HN 0.376 nan 8.230 nan 0.000 0.447 116 L N 2.380 123.596 121.223 -0.010 0.000 2.499 116 L HA 0.088 4.428 4.340 -0.000 0.000 0.273 116 L C -1.519 175.412 176.870 0.102 0.000 1.195 116 L CA -1.382 53.466 54.840 0.014 0.000 0.882 116 L CB 0.349 42.353 42.059 -0.092 0.000 1.133 116 L HN -0.081 nan 8.230 nan 0.000 0.483 117 P HA 0.166 nan 4.420 nan 0.000 0.272 117 P C -2.599 174.812 177.300 0.186 0.000 1.223 117 P CA -1.376 61.804 63.100 0.133 0.000 0.784 117 P CB -0.120 31.643 31.700 0.104 0.000 0.923 118 P HA -0.004 nan 4.420 nan 0.000 0.265 118 P C 1.122 178.438 177.300 0.027 0.000 1.193 118 P CA -0.111 63.046 63.100 0.095 0.000 0.765 118 P CB 0.180 31.908 31.700 0.047 0.000 0.823 119 L N 3.540 124.760 121.223 -0.005 0.000 2.263 119 L HA -0.204 4.136 4.340 -0.000 0.000 0.216 119 L C 1.322 178.099 176.870 -0.155 0.000 1.111 119 L CA 1.942 56.641 54.840 -0.234 0.000 0.773 119 L CB -0.840 41.114 42.059 -0.176 0.000 0.906 119 L HN 0.379 nan 8.230 nan 0.000 0.439 120 D N -1.209 119.149 120.400 -0.070 0.000 2.249 120 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 120 D C 1.285 177.543 176.300 -0.070 0.000 0.962 120 D CA 0.840 54.806 54.000 -0.056 0.000 0.860 120 D CB -0.098 40.688 40.800 -0.023 0.000 0.955 120 D HN 0.593 nan 8.370 nan 0.000 0.505 121 N N 0.665 119.325 118.700 -0.066 0.000 2.521 121 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 121 N C 0.142 175.587 175.510 -0.109 0.000 1.146 121 N CA -0.044 52.969 53.050 -0.062 0.000 0.893 121 N CB 0.535 39.007 38.487 -0.025 0.000 0.975 121 N HN 0.050 nan 8.380 nan 0.000 0.451 122 I N 1.862 122.320 120.570 -0.186 0.000 2.363 122 I HA 0.053 4.223 4.170 -0.000 0.000 0.292 122 I C 1.372 177.340 176.117 -0.248 0.000 1.075 122 I CA 0.109 61.222 61.300 -0.311 0.000 1.333 122 I CB 0.480 38.128 38.000 -0.588 0.000 1.415 122 I HN 0.074 nan 8.210 nan 0.000 0.502 123 I N 5.839 126.292 120.570 -0.196 0.000 2.480 123 I HA -0.084 4.086 4.170 -0.000 0.000 0.251 123 I C 1.080 177.108 176.117 -0.148 0.000 1.124 123 I CA 0.689 61.908 61.300 -0.134 0.000 1.444 123 I CB 0.064 38.013 38.000 -0.084 0.000 1.098 123 I HN 0.693 nan 8.210 nan 0.000 0.428 124 N N -1.035 117.549 118.700 -0.193 0.000 2.972 124 N HA 0.152 4.892 4.740 -0.000 0.000 0.262 124 N C 0.031 175.382 175.510 -0.264 0.000 1.478 124 N CA -0.713 52.224 53.050 -0.188 0.000 0.841 124 N CB 1.873 40.299 38.487 -0.103 0.000 1.512 124 N HN -0.269 nan 8.380 nan 0.000 0.548 125 L N 0.039 121.110 121.223 -0.253 0.000 2.201 125 L HA -0.005 4.335 4.340 -0.000 0.000 0.212 125 L C 1.858 178.660 176.870 -0.113 0.000 1.105 125 L CA 1.406 56.146 54.840 -0.167 0.000 0.775 125 L CB -1.496 40.367 42.059 -0.326 0.000 0.913 125 L HN 0.555 nan 8.230 nan 0.000 0.440 126 Y N -0.311 119.980 120.300 -0.014 0.000 2.352 126 Y HA -0.157 4.393 4.550 -0.000 0.000 0.292 126 Y C 2.340 178.251 175.900 0.018 0.000 1.136 126 Y CA 0.548 58.654 58.100 0.010 0.000 1.227 126 Y CB -0.631 37.815 38.460 -0.023 0.000 0.991 126 Y HN 0.252 nan 8.280 nan 0.000 0.545 127 D N -0.627 119.806 120.400 0.054 0.000 2.117 127 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 127 D C 1.949 178.277 176.300 0.048 0.000 0.982 127 D CA 1.166 55.164 54.000 -0.004 0.000 0.828 127 D CB -0.493 40.192 40.800 -0.191 0.000 0.967 127 D HN 0.224 nan 8.370 nan 0.000 0.464 128 F N 1.407 121.419 119.950 0.103 0.000 2.171 128 F HA -0.092 4.435 4.527 -0.000 0.000 0.300 128 F C 2.458 178.313 175.800 0.093 0.000 1.090 128 F CA 0.798 58.880 58.000 0.137 0.000 1.293 128 F CB -0.546 38.530 39.000 0.127 0.000 1.013 128 F HN 0.006 nan 8.300 nan 0.000 0.486 129 E N -0.887 119.461 120.200 0.246 0.000 2.077 129 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 129 E C 2.254 178.786 176.600 -0.113 0.000 0.989 129 E CA 1.195 57.555 56.400 -0.068 0.000 0.800 129 E CB -0.419 29.337 29.700 0.094 0.000 0.746 129 E HN 0.432 nan 8.360 nan 0.000 0.452 130 Y N 1.002 121.256 120.300 -0.076 0.000 2.089 130 Y HA -0.244 4.306 4.550 -0.000 0.000 0.282 130 Y C 1.924 177.720 175.900 -0.174 0.000 1.139 130 Y CA 1.361 59.383 58.100 -0.130 0.000 1.123 130 Y CB -0.656 37.765 38.460 -0.065 0.000 0.980 130 Y HN 0.076 nan 8.280 nan 0.000 0.493 131 L N 0.708 121.733 121.223 -0.329 0.000 2.043 131 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 131 L C 2.756 179.413 176.870 -0.355 0.000 1.075 131 L CA 2.098 56.712 54.840 -0.376 0.000 0.752 131 L CB -1.971 40.085 42.059 -0.006 0.000 0.891 131 L HN 0.436 nan 8.230 nan 0.000 0.432 132 A N -0.835 121.841 122.820 -0.240 0.000 1.902 132 A HA -0.214 4.105 4.320 -0.000 0.000 0.217 132 A C 2.498 179.757 177.584 -0.542 0.000 1.181 132 A CA 2.058 53.971 52.037 -0.206 0.000 0.623 132 A CB -0.893 18.108 19.000 0.003 0.000 0.818 132 A HN 0.560 nan 8.150 nan 0.000 0.443 133 S N -0.951 114.110 115.700 -1.065 0.000 2.419 133 S HA -0.172 4.298 4.470 -0.000 0.000 0.233 133 S C 1.585 175.594 174.600 -0.986 0.000 1.016 133 S CA 1.420 58.533 58.200 -1.812 0.000 0.974 133 S CB -0.286 61.917 63.200 -1.662 0.000 0.786 133 S HN 0.552 nan 8.310 nan 0.000 0.492 134 Q N 0.855 120.238 119.800 -0.695 0.000 2.392 134 Q HA 0.157 4.497 4.340 -0.000 0.000 0.203 134 Q C 1.742 177.544 176.000 -0.329 0.000 0.917 134 Q CA 1.315 56.827 55.803 -0.485 0.000 0.939 134 Q CB 0.305 28.713 28.738 -0.550 0.000 1.063 134 Q HN 0.943 nan 8.270 nan 0.000 0.516 135 T N -4.057 110.321 114.554 -0.295 0.000 2.964 135 T HA 0.279 4.629 4.350 -0.000 0.000 0.250 135 T C 0.913 175.552 174.700 -0.103 0.000 0.982 135 T CA -0.304 61.691 62.100 -0.175 0.000 0.959 135 T CB 0.118 68.893 68.868 -0.156 0.000 1.141 135 T HN -0.046 nan 8.240 nan 0.000 0.494 136 L N 3.906 125.082 121.223 -0.077 0.000 2.461 136 L HA 0.311 4.650 4.340 -0.000 0.000 0.272 136 L C 1.163 178.053 176.870 0.034 0.000 1.197 136 L CA -0.398 54.468 54.840 0.043 0.000 0.836 136 L CB 0.536 42.721 42.059 0.211 0.000 1.105 136 L HN 0.434 nan 8.230 nan 0.000 0.477 137 T N -0.787 113.792 114.554 0.042 0.000 2.903 137 T HA 0.037 4.387 4.350 -0.000 0.000 0.314 137 T C 1.030 175.774 174.700 0.073 0.000 1.078 137 T CA -0.483 61.635 62.100 0.029 0.000 1.114 137 T CB 0.812 69.684 68.868 0.006 0.000 0.987 137 T HN 0.561 nan 8.240 nan 0.000 0.548 138 K N 0.575 121.013 120.400 0.063 0.000 2.113 138 K HA -0.215 4.104 4.320 -0.000 0.000 0.208 138 K C 2.433 179.084 176.600 0.085 0.000 1.047 138 K CA 1.741 58.090 56.287 0.103 0.000 0.928 138 K CB -0.155 32.385 32.500 0.067 0.000 0.716 138 K HN 0.770 nan 8.250 nan 0.000 0.446 139 Q N 0.493 120.306 119.800 0.021 0.000 2.046 139 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 139 Q C 2.098 178.061 176.000 -0.060 0.000 0.975 139 Q CA 1.370 57.157 55.803 -0.027 0.000 0.836 139 Q CB -0.070 28.631 28.738 -0.063 0.000 0.896 139 Q HN 0.310 nan 8.270 nan 0.000 0.428 140 A N 1.335 124.098 122.820 -0.094 0.000 1.858 140 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 140 A C 1.885 179.336 177.584 -0.221 0.000 1.190 140 A CA 1.330 53.189 52.037 -0.297 0.000 0.617 140 A CB -1.644 17.229 19.000 -0.213 0.000 0.827 140 A HN 0.827 nan 8.150 nan 0.000 0.443 141 W N 0.716 121.956 121.300 -0.099 0.000 2.338 141 W HA -0.210 4.450 4.660 -0.000 0.000 0.304 141 W C 2.279 178.841 176.519 0.071 0.000 1.212 141 W CA 1.911 59.286 57.345 0.050 0.000 1.264 141 W CB -0.166 29.319 29.460 0.043 0.000 1.142 141 W HN 0.441 nan 8.180 nan 0.000 0.512 142 A N -0.322 122.475 122.820 -0.039 0.000 1.902 142 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 142 A C 1.772 179.290 177.584 -0.110 0.000 1.181 142 A CA 1.752 53.718 52.037 -0.118 0.000 0.623 142 A CB -1.609 17.384 19.000 -0.012 0.000 0.818 142 A HN 0.512 nan 8.150 nan 0.000 0.443 143 Y N -1.183 119.002 120.300 -0.192 0.000 2.263 143 Y HA -0.138 4.412 4.550 -0.000 0.000 0.292 143 Y C 2.125 178.016 175.900 -0.015 0.000 1.130 143 Y CA 1.318 59.335 58.100 -0.138 0.000 1.179 143 Y CB -0.255 38.096 38.460 -0.181 0.000 0.998 143 Y HN 0.380 nan 8.280 nan 0.000 0.532 144 Y N -0.613 119.617 120.300 -0.116 0.000 2.206 144 Y HA -0.108 4.441 4.550 -0.000 0.000 0.292 144 Y C 2.917 178.619 175.900 -0.330 0.000 1.123 144 Y CA 1.091 59.068 58.100 -0.204 0.000 1.142 144 Y CB -1.353 37.131 38.460 0.039 0.000 1.006 144 Y HN 0.233 nan 8.280 nan 0.000 0.518 145 S N -0.291 115.201 115.700 -0.346 0.000 2.527 145 S HA 0.011 4.481 4.470 -0.000 0.000 0.222 145 S C 1.020 175.380 174.600 -0.400 0.000 0.985 145 S CA 0.060 57.946 58.200 -0.524 0.000 0.921 145 S CB -0.847 61.498 63.200 -1.426 0.000 0.772 145 S HN 0.298 nan 8.310 nan 0.000 0.529 146 S N 0.464 115.951 115.700 -0.355 0.000 2.592 146 S HA 0.711 5.181 4.470 -0.000 0.000 0.271 146 S C 0.351 174.762 174.600 -0.315 0.000 1.326 146 S CA -0.238 57.799 58.200 -0.272 0.000 1.024 146 S CB 1.082 64.170 63.200 -0.187 0.000 0.921 146 S HN 0.593 nan 8.310 nan 0.000 0.527 147 G N -0.246 108.415 108.800 -0.232 0.000 2.816 147 G HA2 0.712 4.671 3.960 -0.000 0.000 0.288 147 G HA3 0.712 4.671 3.960 -0.000 0.000 0.288 147 G C -0.796 174.050 174.900 -0.091 0.000 1.334 147 G CA -0.817 44.161 45.100 -0.203 0.000 0.978 147 G HN 1.159 nan 8.290 nan 0.000 0.493 148 A N -0.382 122.405 122.820 -0.054 0.000 2.366 148 A HA 0.565 4.885 4.320 -0.000 0.000 0.272 148 A C 0.926 178.511 177.584 0.001 0.000 1.135 148 A CA 0.554 52.576 52.037 -0.025 0.000 0.804 148 A CB -0.608 18.380 19.000 -0.019 0.000 1.064 148 A HN 1.040 nan 8.150 nan 0.000 0.499 149 N N 1.007 119.715 118.700 0.013 0.000 1.518 149 N HA -0.245 4.495 4.740 -0.000 0.000 0.146 149 N C 0.032 175.565 175.510 0.038 0.000 0.621 149 N CA 1.857 54.928 53.050 0.035 0.000 1.108 149 N CB -0.771 37.750 38.487 0.056 0.000 1.310 149 N HN 0.778 nan 8.380 nan 0.000 0.457 150 D N 2.260 122.689 120.400 0.049 0.000 2.349 150 D HA 0.008 4.648 4.640 -0.000 0.000 0.224 150 D C -0.194 176.116 176.300 0.017 0.000 1.029 150 D CA 0.607 54.634 54.000 0.045 0.000 0.879 150 D CB -0.206 40.641 40.800 0.079 0.000 0.906 150 D HN 0.431 nan 8.370 nan 0.000 0.528 151 E N -0.482 119.725 120.200 0.012 0.000 2.494 151 E HA -0.201 4.148 4.350 -0.000 0.000 0.249 151 E C 1.139 177.731 176.600 -0.013 0.000 1.184 151 E CA -0.236 56.191 56.400 0.044 0.000 0.727 151 E CB -1.487 28.280 29.700 0.111 0.000 1.281 151 E HN 0.184 nan 8.360 nan 0.000 0.405 152 V N -0.351 119.483 119.914 -0.134 0.000 2.283 152 V HA -0.217 3.903 4.120 -0.000 0.000 0.243 152 V C 2.385 178.331 176.094 -0.246 0.000 1.039 152 V CA 2.395 64.537 62.300 -0.263 0.000 1.016 152 V CB -0.338 31.122 31.823 -0.605 0.000 0.650 152 V HN 0.382 nan 8.190 nan 0.000 0.449 153 T N -0.984 113.421 114.554 -0.249 0.000 2.746 153 T HA -0.254 4.096 4.350 -0.000 0.000 0.267 153 T C 1.792 176.487 174.700 -0.008 0.000 1.039 153 T CA 1.906 63.926 62.100 -0.132 0.000 1.142 153 T CB -0.470 68.349 68.868 -0.081 0.000 0.866 153 T HN 0.684 nan 8.240 nan 0.000 0.444 154 H N 1.238 120.266 119.070 -0.069 0.000 2.289 154 H HA -0.102 4.453 4.556 -0.000 0.000 0.296 154 H C 2.505 177.829 175.328 -0.006 0.000 1.091 154 H CA 1.594 57.625 56.048 -0.028 0.000 1.274 154 H CB 0.057 29.799 29.762 -0.033 0.000 1.364 154 H HN 0.244 nan 8.280 nan 0.000 0.490 155 R N -0.132 120.236 120.500 -0.219 0.000 2.090 155 R HA -0.105 4.234 4.340 -0.000 0.000 0.228 155 R C 2.472 178.713 176.300 -0.099 0.000 1.110 155 R CA 1.149 57.105 56.100 -0.240 0.000 0.973 155 R CB -0.087 30.109 30.300 -0.173 0.000 0.869 155 R HN 0.350 nan 8.270 nan 0.000 0.440 156 E N 1.259 121.405 120.200 -0.091 0.000 2.160 156 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 156 E C 1.361 177.933 176.600 -0.048 0.000 0.991 156 E CA 1.429 57.784 56.400 -0.075 0.000 0.810 156 E CB -0.186 29.452 29.700 -0.103 0.000 0.742 156 E HN 0.187 nan 8.360 nan 0.000 0.466 157 N N -0.186 118.507 118.700 -0.011 0.000 2.137 157 N HA -0.210 4.530 4.740 -0.000 0.000 0.190 157 N C 1.657 177.227 175.510 0.100 0.000 1.017 157 N CA 1.620 54.687 53.050 0.029 0.000 0.859 157 N CB -0.570 37.974 38.487 0.095 0.000 1.002 157 N HN 0.419 nan 8.380 nan 0.000 0.428 158 H N 1.158 120.242 119.070 0.025 0.000 2.294 158 H HA 0.111 4.666 4.556 -0.000 0.000 0.306 158 H C 1.488 176.827 175.328 0.018 0.000 1.065 158 H CA 1.503 57.612 56.048 0.102 0.000 1.343 158 H CB -0.333 29.424 29.762 -0.008 0.000 1.396 158 H HN 0.062 nan 8.280 nan 0.000 0.506 159 N N 0.707 119.318 118.700 -0.149 0.000 2.133 159 N HA -0.208 4.531 4.740 -0.000 0.000 0.193 159 N C 1.888 177.304 175.510 -0.157 0.000 1.012 159 N CA 1.450 54.350 53.050 -0.251 0.000 0.871 159 N CB -0.798 37.613 38.487 -0.126 0.000 1.011 159 N HN 0.552 nan 8.380 nan 0.000 0.435 160 A N -0.125 122.615 122.820 -0.134 0.000 1.978 160 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 160 A C 1.771 179.272 177.584 -0.138 0.000 1.170 160 A CA 1.021 52.969 52.037 -0.148 0.000 0.636 160 A CB -0.849 18.020 19.000 -0.218 0.000 0.810 160 A HN 0.325 nan 8.150 nan 0.000 0.448 161 Y N -0.293 119.981 120.300 -0.043 0.000 2.333 161 Y HA -0.186 4.364 4.550 -0.000 0.000 0.290 161 Y C 2.176 178.079 175.900 0.005 0.000 1.144 161 Y CA 1.569 59.659 58.100 -0.017 0.000 1.228 161 Y CB -0.500 37.947 38.460 -0.022 0.000 0.985 161 Y HN 0.549 nan 8.280 nan 0.000 0.542 162 H N -0.691 118.342 119.070 -0.063 0.000 2.553 162 H HA 0.110 4.666 4.556 -0.000 0.000 0.269 162 H C 1.259 176.609 175.328 0.037 0.000 1.011 162 H CA 0.059 56.063 56.048 -0.073 0.000 1.150 162 H CB 0.274 29.992 29.762 -0.073 0.000 1.339 162 H HN 0.326 nan 8.280 nan 0.000 0.604 163 R N 0.523 121.100 120.500 0.127 0.000 2.362 163 R HA 0.233 4.573 4.340 -0.000 0.000 0.227 163 R C -0.079 176.294 176.300 0.121 0.000 0.905 163 R CA 0.142 56.312 56.100 0.117 0.000 1.067 163 R CB 0.896 31.224 30.300 0.048 0.000 1.078 163 R HN 0.163 nan 8.270 nan 0.000 0.516 164 I N 0.899 121.516 120.570 0.078 0.000 2.406 164 I HA 0.319 4.488 4.170 -0.000 0.000 0.290 164 I C -0.729 175.329 176.117 -0.098 0.000 0.999 164 I CA -0.722 60.593 61.300 0.025 0.000 1.124 164 I CB 1.348 39.331 38.000 -0.029 0.000 1.289 164 I HN -0.225 nan 8.210 nan 0.000 0.441 165 F N 4.634 124.453 119.950 -0.218 0.000 2.556 165 F HA 0.583 5.110 4.527 -0.000 0.000 0.327 165 F C -0.119 175.551 175.800 -0.217 0.000 1.059 165 F CA -0.518 57.306 58.000 -0.294 0.000 0.953 165 F CB 1.548 40.467 39.000 -0.135 0.000 1.227 165 F HN 0.114 nan 8.300 nan 0.000 0.478 166 F N 0.664 120.687 119.950 0.121 0.000 2.380 166 F HA 0.476 5.003 4.527 -0.000 0.000 0.321 166 F C 0.131 175.991 175.800 0.099 0.000 1.103 166 F CA -1.107 56.939 58.000 0.076 0.000 1.067 166 F CB 0.812 39.822 39.000 0.018 0.000 1.265 166 F HN 0.161 nan 8.300 nan 0.000 0.517 167 K N 2.249 122.825 120.400 0.294 0.000 2.954 167 K HA 0.240 4.560 4.320 -0.000 0.000 0.171 167 K C -2.694 173.971 176.600 0.107 0.000 1.079 167 K CA -1.491 54.895 56.287 0.165 0.000 0.908 167 K CB 0.663 33.237 32.500 0.124 0.000 1.142 167 K HN 0.268 nan 8.250 nan 0.000 0.613 168 P HA -0.009 nan 4.420 nan 0.000 0.268 168 P C -0.781 176.528 177.300 0.015 0.000 1.205 168 P CA -0.016 63.093 63.100 0.015 0.000 0.771 168 P CB 0.882 32.583 31.700 0.003 0.000 0.858 169 K N 2.624 123.021 120.400 -0.005 0.000 2.174 169 K HA 0.445 4.765 4.320 -0.000 0.000 0.275 169 K C 0.475 177.074 176.600 -0.003 0.000 1.015 169 K CA -0.672 55.616 56.287 0.001 0.000 0.933 169 K CB 0.554 33.052 32.500 -0.003 0.000 1.025 169 K HN 0.434 nan 8.250 nan 0.000 0.463 170 I N -1.459 119.113 120.570 0.003 0.000 3.023 170 I HA 0.339 4.509 4.170 -0.000 0.000 0.312 170 I C 0.029 176.147 176.117 0.002 0.000 1.056 170 I CA -0.938 60.363 61.300 0.002 0.000 1.033 170 I CB 0.892 38.896 38.000 0.007 0.000 1.233 170 I HN 0.653 nan 8.210 nan 0.000 0.462 171 L N 0.678 121.901 121.223 0.001 0.000 3.717 171 L HA -0.130 4.210 4.340 -0.000 0.000 0.411 171 L C -0.862 176.008 176.870 -0.000 0.000 1.233 171 L CA -0.050 54.791 54.840 0.001 0.000 0.917 171 L CB -1.704 40.356 42.059 0.003 0.000 1.902 171 L HN 0.540 nan 8.230 nan 0.000 0.894 172 V N -0.632 119.280 119.914 -0.003 0.000 2.495 172 V HA 0.301 4.421 4.120 -0.000 0.000 0.298 172 V C 0.331 176.423 176.094 -0.005 0.000 1.031 172 V CA -0.562 61.735 62.300 -0.004 0.000 0.871 172 V CB 2.040 33.859 31.823 -0.007 0.000 0.988 172 V HN 0.150 nan 8.190 nan 0.000 0.432 173 D N 3.855 124.253 120.400 -0.003 0.000 2.349 173 D HA 0.084 4.724 4.640 -0.000 0.000 0.266 173 D C 0.507 176.804 176.300 -0.005 0.000 1.293 173 D CA 0.172 54.170 54.000 -0.003 0.000 0.926 173 D CB 1.233 42.032 40.800 -0.001 0.000 1.090 173 D HN 0.447 nan 8.370 nan 0.000 0.502 174 V N 2.339 122.249 119.914 -0.006 0.000 2.915 174 V HA 0.308 4.428 4.120 -0.000 0.000 0.364 174 V C 1.740 177.830 176.094 -0.006 0.000 1.354 174 V CA -0.559 61.736 62.300 -0.008 0.000 1.213 174 V CB 0.027 31.841 31.823 -0.015 0.000 1.268 174 V HN 0.418 nan 8.190 nan 0.000 0.557 175 R N 1.576 122.074 120.500 -0.003 0.000 2.070 175 R HA -0.010 4.329 4.340 -0.000 0.000 0.233 175 R C 1.372 177.672 176.300 0.000 0.000 1.137 175 R CA 1.313 57.413 56.100 -0.001 0.000 0.945 175 R CB 0.094 30.394 30.300 -0.000 0.000 0.845 175 R HN 0.520 nan 8.270 nan 0.000 0.430 176 K N 1.146 121.547 120.400 0.001 0.000 2.156 176 K HA 0.229 4.549 4.320 -0.000 0.000 0.271 176 K C -1.605 174.997 176.600 0.003 0.000 0.995 176 K CA -0.279 56.011 56.287 0.004 0.000 0.890 176 K CB 1.730 34.233 32.500 0.005 0.000 1.073 176 K HN 0.007 nan 8.250 nan 0.000 0.454 177 V N 3.417 123.335 119.914 0.006 0.000 2.711 177 V HA 0.165 4.285 4.120 -0.000 0.000 0.304 177 V C -1.435 174.668 176.094 0.014 0.000 1.097 177 V CA -0.900 61.404 62.300 0.007 0.000 0.906 177 V CB 2.055 33.879 31.823 0.001 0.000 1.015 177 V HN 0.942 nan 8.190 nan 0.000 0.427 178 D N 3.532 123.943 120.400 0.018 0.000 2.391 178 D HA 0.521 5.160 4.640 -0.000 0.000 0.245 178 D C 0.586 176.903 176.300 0.028 0.000 1.069 178 D CA -0.505 53.511 54.000 0.027 0.000 0.831 178 D CB 1.600 42.421 40.800 0.034 0.000 1.204 178 D HN 0.554 nan 8.370 nan 0.000 0.503 179 I N 0.988 121.575 120.570 0.029 0.000 4.025 179 I HA 0.291 4.460 4.170 -0.000 0.000 0.336 179 I C 0.187 176.308 176.117 0.006 0.000 1.390 179 I CA -0.554 60.762 61.300 0.028 0.000 1.099 179 I CB 0.206 38.233 38.000 0.045 0.000 1.049 179 I HN 0.221 nan 8.210 nan 0.000 0.394 180 S N 0.645 116.345 115.700 -0.000 0.000 2.576 180 S HA 0.539 5.009 4.470 -0.000 0.000 0.276 180 S C 0.153 174.714 174.600 -0.066 0.000 1.339 180 S CA 0.030 58.187 58.200 -0.072 0.000 1.039 180 S CB 1.738 64.940 63.200 0.003 0.000 0.902 180 S HN 0.440 nan 8.310 nan 0.000 0.516 181 T N 0.008 114.462 114.554 -0.167 0.000 2.618 181 T HA 0.462 4.812 4.350 -0.000 0.000 0.293 181 T C -2.410 172.227 174.700 -0.104 0.000 1.093 181 T CA -0.583 61.479 62.100 -0.064 0.000 1.061 181 T CB 1.326 70.197 68.868 0.004 0.000 1.498 181 T HN 0.930 nan 8.240 nan 0.000 0.494 182 D N 0.909 121.320 120.400 0.019 0.000 2.575 182 D HA 0.560 5.200 4.640 -0.000 0.000 0.236 182 D C -1.156 175.225 176.300 0.134 0.000 1.075 182 D CA -0.632 53.410 54.000 0.070 0.000 0.860 182 D CB 1.921 42.783 40.800 0.104 0.000 1.475 182 D HN 0.579 nan 8.370 nan 0.000 0.474 183 M N 1.736 121.465 119.600 0.215 0.000 2.322 183 M HA 0.172 4.651 4.480 -0.000 0.000 0.286 183 M C -0.750 175.751 176.300 0.336 0.000 1.111 183 M CA -0.910 54.606 55.300 0.360 0.000 0.941 183 M CB 2.409 35.372 32.600 0.604 0.000 1.671 183 M HN 0.222 nan 8.290 nan 0.000 0.470 184 L N 2.807 124.183 121.223 0.256 0.000 3.854 184 L HA -0.270 4.070 4.340 -0.000 0.000 0.460 184 L C 1.170 178.121 176.870 0.134 0.000 1.228 184 L CA 1.926 56.841 54.840 0.125 0.000 0.760 184 L CB -2.785 39.257 42.059 -0.027 0.000 1.597 184 L HN 1.241 nan 8.230 nan 0.000 0.852 185 G N -1.839 107.031 108.800 0.117 0.000 2.396 185 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.242 185 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.242 185 G C 0.636 175.608 174.900 0.119 0.000 1.069 185 G CA 0.523 45.682 45.100 0.099 0.000 0.633 185 G HN 0.652 nan 8.290 nan 0.000 0.517 186 S N 0.908 116.702 115.700 0.156 0.000 2.672 186 S HA 0.565 5.035 4.470 -0.000 0.000 0.276 186 S C -0.137 174.559 174.600 0.160 0.000 1.207 186 S CA -0.432 57.857 58.200 0.148 0.000 1.002 186 S CB 1.328 64.612 63.200 0.140 0.000 0.998 186 S HN 0.552 nan 8.310 nan 0.000 0.542 187 H N 1.065 120.164 119.070 0.049 0.000 2.517 187 H HA 0.527 5.083 4.556 -0.000 0.000 0.317 187 H C -1.303 174.032 175.328 0.012 0.000 1.080 187 H CA -0.345 55.724 56.048 0.034 0.000 1.301 187 H CB 0.522 30.295 29.762 0.017 0.000 1.425 187 H HN 0.260 nan 8.280 nan 0.000 0.471 188 V N 5.117 124.729 119.914 -0.504 0.000 2.667 188 V HA 0.054 4.173 4.120 -0.000 0.000 0.308 188 V C 0.570 176.352 176.094 -0.519 0.000 1.048 188 V CA -0.743 61.326 62.300 -0.384 0.000 0.928 188 V CB 1.886 33.596 31.823 -0.188 0.000 1.004 188 V HN 0.799 nan 8.190 nan 0.000 0.444 189 D N 1.210 121.428 120.400 -0.303 0.000 2.194 189 D HA -0.003 4.637 4.640 -0.000 0.000 0.204 189 D C 0.548 176.733 176.300 -0.191 0.000 0.964 189 D CA 1.214 55.097 54.000 -0.196 0.000 0.846 189 D CB 0.269 40.996 40.800 -0.121 0.000 0.962 189 D HN 0.496 nan 8.370 nan 0.000 0.490 190 V N -1.912 117.835 119.914 -0.279 0.000 2.769 190 V HA 0.441 4.561 4.120 -0.000 0.000 0.312 190 V C -2.355 173.613 176.094 -0.210 0.000 1.061 190 V CA -1.829 60.285 62.300 -0.309 0.000 0.931 190 V CB 2.434 33.791 31.823 -0.778 0.000 1.010 190 V HN -0.234 nan 8.190 nan 0.000 0.433 191 P HA 0.173 nan 4.420 nan 0.000 0.255 191 P C -0.331 177.135 177.300 0.277 0.000 1.357 191 P CA 0.315 63.491 63.100 0.127 0.000 0.839 191 P CB -0.491 31.300 31.700 0.151 0.000 1.356 192 F N -0.033 120.010 119.950 0.155 0.000 2.640 192 F HA 0.769 5.296 4.527 -0.000 0.000 0.324 192 F C -1.013 174.901 175.800 0.190 0.000 1.077 192 F CA -1.901 56.195 58.000 0.159 0.000 0.965 192 F CB 0.924 39.973 39.000 0.081 0.000 1.351 192 F HN -0.144 nan 8.300 nan 0.000 0.487 193 Y N -1.370 119.139 120.300 0.348 0.000 2.609 193 Y HA 0.703 5.253 4.550 -0.000 0.000 0.336 193 Y C -2.063 173.867 175.900 0.050 0.000 1.129 193 Y CA -2.066 56.062 58.100 0.046 0.000 1.040 193 Y CB 0.903 39.357 38.460 -0.010 0.000 1.310 193 Y HN 0.553 nan 8.280 nan 0.000 0.460 194 V N 2.786 122.642 119.914 -0.097 0.000 2.389 194 V HA 0.281 4.401 4.120 -0.000 0.000 0.264 194 V C 0.498 176.600 176.094 0.013 0.000 1.049 194 V CA -0.161 62.008 62.300 -0.219 0.000 0.932 194 V CB 0.440 31.963 31.823 -0.499 0.000 1.011 194 V HN 0.839 nan 8.190 nan 0.000 0.475 195 S N 3.919 119.611 115.700 -0.013 0.000 2.603 195 S HA 0.588 5.058 4.470 -0.000 0.000 0.268 195 S C 0.623 175.171 174.600 -0.087 0.000 1.317 195 S CA -0.162 58.050 58.200 0.020 0.000 1.012 195 S CB 0.854 64.026 63.200 -0.046 0.000 0.926 195 S HN 1.088 nan 8.310 nan 0.000 0.539 196 A N 2.770 125.502 122.820 -0.145 0.000 2.524 196 A HA 0.468 4.788 4.320 -0.000 0.000 0.250 196 A C 0.394 177.873 177.584 -0.176 0.000 1.078 196 A CA 0.119 52.043 52.037 -0.189 0.000 0.761 196 A CB -0.452 18.387 19.000 -0.267 0.000 1.012 196 A HN 0.920 nan 8.150 nan 0.000 0.500 197 T N 0.382 114.853 114.554 -0.139 0.000 3.050 197 T HA 0.656 5.006 4.350 -0.000 0.000 0.310 197 T C -0.227 174.463 174.700 -0.017 0.000 0.978 197 T CA 0.062 62.097 62.100 -0.109 0.000 1.013 197 T CB 1.010 69.764 68.868 -0.190 0.000 1.000 197 T HN 1.490 nan 8.240 nan 0.000 0.447 198 A N 4.393 127.266 122.820 0.088 0.000 2.445 198 A HA 0.626 4.945 4.320 -0.000 0.000 0.242 198 A C 1.134 178.879 177.584 0.269 0.000 1.075 198 A CA -0.608 51.530 52.037 0.169 0.000 0.777 198 A CB -0.578 18.570 19.000 0.247 0.000 1.013 198 A HN 1.635 nan 8.150 nan 0.000 0.493 199 L N 0.620 121.943 121.223 0.167 0.000 3.632 199 L HA -0.231 4.109 4.340 -0.000 0.000 0.510 199 L C 1.052 178.075 176.870 0.255 0.000 1.299 199 L CA -0.109 54.825 54.840 0.158 0.000 0.829 199 L CB -2.574 39.534 42.059 0.081 0.000 1.559 199 L HN 0.815 nan 8.230 nan 0.000 0.857 200 C N -0.408 118.991 119.300 0.165 0.000 2.437 200 C HA -0.082 4.378 4.460 -0.000 0.000 0.283 200 C C 2.390 177.488 174.990 0.180 0.000 1.424 200 C CA 0.852 59.966 59.018 0.159 0.000 1.782 200 C CB -0.634 27.128 27.740 0.038 0.000 1.833 200 C HN 0.556 nan 8.230 nan 0.000 0.532 201 K N 0.515 120.990 120.400 0.126 0.000 2.486 201 K HA 0.078 4.398 4.320 -0.000 0.000 0.194 201 K C 1.581 178.236 176.600 0.092 0.000 1.033 201 K CA 0.481 56.821 56.287 0.087 0.000 1.004 201 K CB -0.050 32.475 32.500 0.042 0.000 0.798 201 K HN 0.554 nan 8.250 nan 0.000 0.495 202 L N -0.580 120.724 121.223 0.135 0.000 2.109 202 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 202 L C 2.265 179.188 176.870 0.089 0.000 1.086 202 L CA 1.400 56.259 54.840 0.033 0.000 0.760 202 L CB -0.256 41.727 42.059 -0.128 0.000 0.910 202 L HN 0.276 nan 8.230 nan 0.000 0.437 203 G N -1.687 107.295 108.800 0.302 0.000 2.656 203 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.211 203 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.211 203 G C 0.601 175.614 174.900 0.188 0.000 1.137 203 G CA -0.046 45.260 45.100 0.344 0.000 0.802 203 G HN 0.180 nan 8.290 nan 0.000 0.527 204 N N 0.616 119.405 118.700 0.148 0.000 2.841 204 N HA 0.253 4.992 4.740 -0.000 0.000 0.257 204 N C -1.528 174.017 175.510 0.060 0.000 1.396 204 N CA -2.012 51.087 53.050 0.082 0.000 0.823 204 N CB 1.921 40.447 38.487 0.065 0.000 1.162 204 N HN -0.045 nan 8.380 nan 0.000 0.503 205 P HA -0.195 nan 4.420 nan 0.000 0.217 205 P C 1.357 178.670 177.300 0.020 0.000 1.151 205 P CA 0.776 63.893 63.100 0.029 0.000 0.849 205 P CB 0.699 32.410 31.700 0.019 0.000 0.787 206 L N -0.224 121.010 121.223 0.018 0.000 2.068 206 L HA -0.016 4.323 4.340 -0.000 0.000 0.204 206 L C 2.342 179.220 176.870 0.013 0.000 1.076 206 L CA 1.914 56.762 54.840 0.013 0.000 0.753 206 L CB -1.363 40.702 42.059 0.010 0.000 0.910 206 L HN 0.054 nan 8.230 nan 0.000 0.439 207 E N -1.368 118.842 120.200 0.016 0.000 2.465 207 E HA 0.176 4.526 4.350 -0.000 0.000 0.209 207 E C 1.406 178.014 176.600 0.013 0.000 0.951 207 E CA 0.688 57.095 56.400 0.012 0.000 0.997 207 E CB 0.742 30.448 29.700 0.009 0.000 1.025 207 E HN 0.323 nan 8.360 nan 0.000 0.500 208 G N 2.887 111.701 108.800 0.024 0.000 2.685 208 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.329 208 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.329 208 G C 0.864 175.770 174.900 0.009 0.000 1.271 208 G CA 1.125 46.242 45.100 0.028 0.000 1.003 208 G HN 0.290 nan 8.290 nan 0.000 0.549 209 E N 0.895 121.097 120.200 0.003 0.000 2.338 209 E HA 0.067 4.416 4.350 -0.000 0.000 0.197 209 E C 2.455 179.041 176.600 -0.023 0.000 1.007 209 E CA 1.362 57.752 56.400 -0.016 0.000 0.849 209 E CB -0.078 29.614 29.700 -0.013 0.000 0.774 209 E HN 0.613 nan 8.360 nan 0.000 0.506 210 K N 0.376 120.769 120.400 -0.013 0.000 2.148 210 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 210 K C 1.136 177.723 176.600 -0.022 0.000 1.050 210 K CA 1.210 57.487 56.287 -0.017 0.000 0.942 210 K CB 0.038 32.533 32.500 -0.009 0.000 0.724 210 K HN 0.060 nan 8.250 nan 0.000 0.446 211 D N 0.182 120.572 120.400 -0.016 0.000 2.269 211 D HA -0.071 4.569 4.640 -0.000 0.000 0.208 211 D C 1.733 178.014 176.300 -0.032 0.000 0.963 211 D CA 0.547 54.538 54.000 -0.015 0.000 0.864 211 D CB 0.215 41.015 40.800 0.000 0.000 0.936 211 D HN -0.090 nan 8.370 nan 0.000 0.505 212 V N 0.827 120.713 119.914 -0.047 0.000 2.407 212 V HA -0.121 3.999 4.120 -0.000 0.000 0.245 212 V C 2.476 178.511 176.094 -0.099 0.000 1.041 212 V CA 1.507 63.760 62.300 -0.079 0.000 1.040 212 V CB -0.651 31.117 31.823 -0.091 0.000 0.671 212 V HN 0.152 nan 8.190 nan 0.000 0.455 213 A N 0.156 122.927 122.820 -0.081 0.000 1.908 213 A HA -0.227 4.092 4.320 -0.000 0.000 0.218 213 A C 2.401 179.937 177.584 -0.080 0.000 1.181 213 A CA 1.883 53.868 52.037 -0.086 0.000 0.627 213 A CB -0.465 18.499 19.000 -0.061 0.000 0.818 213 A HN 0.489 nan 8.150 nan 0.000 0.445 214 R N -1.155 119.311 120.500 -0.057 0.000 2.061 214 R HA -0.087 4.253 4.340 -0.000 0.000 0.230 214 R C 2.482 178.752 176.300 -0.050 0.000 1.140 214 R CA 1.199 57.272 56.100 -0.045 0.000 0.940 214 R CB -0.830 29.454 30.300 -0.026 0.000 0.839 214 R HN 0.523 nan 8.270 nan 0.000 0.429 215 G N 0.485 109.256 108.800 -0.048 0.000 2.475 215 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 215 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 215 G C 1.436 176.292 174.900 -0.073 0.000 1.125 215 G CA 1.033 46.106 45.100 -0.044 0.000 0.755 215 G HN 0.359 nan 8.290 nan 0.000 0.565 216 C N -0.069 119.159 119.300 -0.119 0.000 2.467 216 C HA 0.280 4.740 4.460 -0.000 0.000 0.279 216 C C 2.788 177.694 174.990 -0.139 0.000 1.347 216 C CA 0.730 59.648 59.018 -0.166 0.000 1.748 216 C CB -0.547 27.056 27.740 -0.227 0.000 1.977 216 C HN 0.499 nan 8.230 nan 0.000 0.501 217 G N -0.202 108.533 108.800 -0.109 0.000 3.377 217 G HA2 0.133 4.093 3.960 -0.000 0.000 0.257 217 G HA3 0.133 4.093 3.960 -0.000 0.000 0.257 217 G C 1.333 176.196 174.900 -0.061 0.000 1.038 217 G CA 0.237 45.282 45.100 -0.092 0.000 0.809 217 G HN 0.703 nan 8.290 nan 0.000 0.526 218 Q N 0.303 120.074 119.800 -0.048 0.000 1.984 218 Q HA 0.213 4.553 4.340 -0.000 0.000 0.196 218 Q C 1.722 177.709 176.000 -0.022 0.000 0.975 218 Q CA 0.686 56.471 55.803 -0.030 0.000 0.827 218 Q CB -0.629 28.097 28.738 -0.020 0.000 0.894 218 Q HN 0.141 nan 8.270 nan 0.000 0.438 219 G N 0.774 109.563 108.800 -0.018 0.000 2.590 219 G HA2 0.118 4.078 3.960 -0.000 0.000 0.276 219 G HA3 0.118 4.078 3.960 -0.000 0.000 0.276 219 G C 1.022 175.915 174.900 -0.012 0.000 1.337 219 G CA 0.268 45.363 45.100 -0.008 0.000 1.030 219 G HN 0.173 nan 8.290 nan 0.000 0.534 220 V N -0.353 119.558 119.914 -0.004 0.000 2.343 220 V HA -0.073 4.047 4.120 -0.000 0.000 0.247 220 V C 1.699 177.786 176.094 -0.012 0.000 1.051 220 V CA 1.989 64.287 62.300 -0.004 0.000 1.036 220 V CB -1.084 30.742 31.823 0.005 0.000 0.654 220 V HN 0.565 nan 8.190 nan 0.000 0.451 221 T N 1.370 115.915 114.554 -0.014 0.000 2.799 221 T HA 0.440 4.790 4.350 -0.000 0.000 0.286 221 T C -0.227 174.430 174.700 -0.071 0.000 0.973 221 T CA -0.339 61.739 62.100 -0.036 0.000 1.035 221 T CB 1.153 70.011 68.868 -0.016 0.000 0.932 221 T HN 0.309 nan 8.240 nan 0.000 0.469 222 K N 2.359 122.693 120.400 -0.110 0.000 2.358 222 K HA 0.608 4.928 4.320 -0.000 0.000 0.260 222 K C -0.992 175.465 176.600 -0.238 0.000 0.956 222 K CA -0.662 55.535 56.287 -0.149 0.000 0.834 222 K CB 1.779 34.207 32.500 -0.120 0.000 1.102 222 K HN 0.300 nan 8.250 nan 0.000 0.431 223 V N 4.396 124.140 119.914 -0.282 0.000 2.547 223 V HA 0.337 4.457 4.120 -0.000 0.000 0.299 223 V C -2.286 173.572 176.094 -0.394 0.000 1.040 223 V CA -2.442 59.627 62.300 -0.385 0.000 0.913 223 V CB 1.499 33.074 31.823 -0.414 0.000 0.992 223 V HN 0.619 nan 8.190 nan 0.000 0.449 224 P HA 0.159 nan 4.420 nan 0.000 0.271 224 P C -0.908 176.035 177.300 -0.596 0.000 1.220 224 P CA 0.008 62.663 63.100 -0.741 0.000 0.768 224 P CB 0.382 31.332 31.700 -1.250 0.000 0.848 225 Q N 3.816 123.295 119.800 -0.535 0.000 2.333 225 Q HA 0.415 4.754 4.340 -0.000 0.000 0.265 225 Q C -0.972 174.871 176.000 -0.262 0.000 0.989 225 Q CA -0.666 54.938 55.803 -0.332 0.000 0.842 225 Q CB 0.931 29.519 28.738 -0.251 0.000 1.262 225 Q HN 0.428 nan 8.270 nan 0.000 0.451 226 M N 5.729 125.238 119.600 -0.151 0.000 2.146 226 M HA 0.361 4.841 4.480 -0.000 0.000 0.357 226 M C -1.181 175.038 176.300 -0.135 0.000 1.261 226 M CA -0.315 54.919 55.300 -0.111 0.000 1.106 226 M CB 0.517 32.996 32.600 -0.202 0.000 1.612 226 M HN 0.626 nan 8.290 nan 0.000 0.470 227 I N 3.603 124.107 120.570 -0.109 0.000 2.315 227 I HA 0.185 4.355 4.170 -0.000 0.000 0.291 227 I C 0.342 176.226 176.117 -0.389 0.000 1.006 227 I CA -0.447 60.776 61.300 -0.127 0.000 1.265 227 I CB 1.645 39.704 38.000 0.099 0.000 1.387 227 I HN 0.650 nan 8.210 nan 0.000 0.475 228 S N 3.565 119.089 115.700 -0.293 0.000 2.564 228 S HA 0.087 4.556 4.470 -0.000 0.000 0.278 228 S C 1.291 175.679 174.600 -0.353 0.000 1.333 228 S CA -0.278 57.712 58.200 -0.351 0.000 1.048 228 S CB 1.013 64.106 63.200 -0.178 0.000 0.900 228 S HN 0.710 nan 8.310 nan 0.000 0.505 229 T N 4.699 119.012 114.554 -0.403 0.000 2.788 229 T HA 0.006 4.356 4.350 -0.000 0.000 0.268 229 T C 1.066 175.775 174.700 0.016 0.000 1.044 229 T CA 1.191 63.214 62.100 -0.128 0.000 1.139 229 T CB -0.218 68.630 68.868 -0.034 0.000 0.867 229 T HN 0.599 nan 8.240 nan 0.000 0.454 230 L N 1.272 122.511 121.223 0.027 0.000 2.928 230 L HA 0.436 4.776 4.340 -0.000 0.000 0.236 230 L C 0.788 177.665 176.870 0.012 0.000 1.290 230 L CA -0.818 54.034 54.840 0.021 0.000 1.099 230 L CB -0.541 41.574 42.059 0.093 0.000 1.437 230 L HN 0.094 nan 8.230 nan 0.000 0.493 231 A N -0.401 122.421 122.820 0.003 0.000 2.386 231 A HA 0.266 4.585 4.320 -0.000 0.000 0.248 231 A C 1.374 178.965 177.584 0.011 0.000 1.082 231 A CA -0.085 51.959 52.037 0.011 0.000 0.789 231 A CB 0.574 19.581 19.000 0.011 0.000 1.025 231 A HN 0.303 nan 8.150 nan 0.000 0.490 232 S N -0.408 115.303 115.700 0.019 0.000 2.428 232 S HA -0.057 4.413 4.470 -0.000 0.000 0.230 232 S C 0.612 175.216 174.600 0.007 0.000 1.014 232 S CA 0.646 58.852 58.200 0.010 0.000 0.957 232 S CB -0.415 62.798 63.200 0.022 0.000 0.784 232 S HN 0.730 nan 8.310 nan 0.000 0.499 233 C N 2.137 121.445 119.300 0.014 0.000 2.349 233 C HA 0.679 5.139 4.460 -0.000 0.000 0.361 233 C C 1.004 176.007 174.990 0.022 0.000 1.189 233 C CA -1.387 57.639 59.018 0.014 0.000 2.155 233 C CB 1.136 28.884 27.740 0.012 0.000 2.336 233 C HN 0.527 nan 8.230 nan 0.000 0.540 234 S N 2.348 118.059 115.700 0.017 0.000 2.580 234 S HA 0.232 4.702 4.470 -0.000 0.000 0.274 234 S C -1.402 173.214 174.600 0.027 0.000 1.329 234 S CA -0.591 57.621 58.200 0.020 0.000 1.036 234 S CB 0.742 63.945 63.200 0.006 0.000 0.919 234 S HN 0.689 nan 8.310 nan 0.000 0.515 235 P HA -0.122 nan 4.420 nan 0.000 0.219 235 P C 0.738 178.029 177.300 -0.016 0.000 1.146 235 P CA 1.213 64.325 63.100 0.020 0.000 0.808 235 P CB 0.100 31.750 31.700 -0.084 0.000 0.779 236 E N 0.753 120.939 120.200 -0.022 0.000 2.047 236 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 236 E C 2.115 178.707 176.600 -0.015 0.000 0.987 236 E CA 1.446 57.832 56.400 -0.024 0.000 0.799 236 E CB -0.734 28.953 29.700 -0.023 0.000 0.752 236 E HN 0.562 nan 8.360 nan 0.000 0.449 237 E N 0.455 120.650 120.200 -0.007 0.000 2.427 237 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 237 E C 1.737 178.333 176.600 -0.006 0.000 1.028 237 E CA 0.610 57.006 56.400 -0.006 0.000 0.864 237 E CB -0.095 29.603 29.700 -0.003 0.000 0.813 237 E HN 0.292 nan 8.360 nan 0.000 0.514 238 I N 0.702 121.272 120.570 -0.000 0.000 2.585 238 I HA -0.078 4.092 4.170 -0.000 0.000 0.254 238 I C 2.255 178.365 176.117 -0.011 0.000 1.129 238 I CA 0.552 61.851 61.300 -0.001 0.000 1.455 238 I CB 0.007 38.018 38.000 0.018 0.000 1.111 238 I HN 0.096 nan 8.210 nan 0.000 0.433 239 I N 0.633 121.197 120.570 -0.010 0.000 2.617 239 I HA -0.188 3.982 4.170 -0.000 0.000 0.256 239 I C 2.415 178.517 176.117 -0.024 0.000 1.167 239 I CA 1.074 62.362 61.300 -0.020 0.000 1.469 239 I CB -0.101 37.886 38.000 -0.021 0.000 1.098 239 I HN 0.231 nan 8.210 nan 0.000 0.436 240 E N 1.305 121.492 120.200 -0.021 0.000 2.230 240 E HA -0.091 4.258 4.350 -0.000 0.000 0.192 240 E C 2.241 178.829 176.600 -0.021 0.000 0.987 240 E CA 0.811 57.199 56.400 -0.020 0.000 0.841 240 E CB 0.105 29.795 29.700 -0.016 0.000 0.783 240 E HN 0.428 nan 8.360 nan 0.000 0.481 241 A N 1.088 123.896 122.820 -0.021 0.000 2.067 241 A HA 0.133 4.453 4.320 -0.000 0.000 0.219 241 A C 1.382 178.948 177.584 -0.030 0.000 1.158 241 A CA 0.779 52.802 52.037 -0.022 0.000 0.661 241 A CB -0.532 18.455 19.000 -0.021 0.000 0.801 241 A HN 0.318 nan 8.150 nan 0.000 0.452 242 A N 1.144 123.942 122.820 -0.037 0.000 2.537 242 A HA 0.366 4.686 4.320 -0.000 0.000 0.260 242 A C -0.785 176.774 177.584 -0.040 0.000 1.082 242 A CA -0.317 51.692 52.037 -0.048 0.000 0.765 242 A CB -0.053 18.913 19.000 -0.056 0.000 1.019 242 A HN 0.368 nan 8.150 nan 0.000 0.507 243 P HA 0.049 nan 4.420 nan 0.000 0.249 243 P C 0.148 177.427 177.300 -0.034 0.000 1.229 243 P CA 0.567 63.647 63.100 -0.033 0.000 0.788 243 P CB 0.369 32.051 31.700 -0.030 0.000 1.072 244 S N -0.153 115.521 115.700 -0.043 0.000 2.547 244 S HA 0.304 4.774 4.470 -0.000 0.000 0.281 244 S C 0.475 175.050 174.600 -0.042 0.000 1.118 244 S CA -0.609 57.566 58.200 -0.041 0.000 0.947 244 S CB 1.226 64.398 63.200 -0.047 0.000 1.053 244 S HN -0.237 nan 8.310 nan 0.000 0.482 245 D N 3.166 123.547 120.400 -0.032 0.000 2.277 245 D HA 0.009 4.649 4.640 -0.000 0.000 0.208 245 D C 1.115 177.396 176.300 -0.031 0.000 0.962 245 D CA 0.878 54.861 54.000 -0.028 0.000 0.865 245 D CB 0.202 40.990 40.800 -0.020 0.000 0.939 245 D HN 0.592 nan 8.370 nan 0.000 0.510 246 K N 0.827 121.208 120.400 -0.032 0.000 2.366 246 K HA -0.024 4.296 4.320 -0.000 0.000 0.198 246 K C 1.173 177.741 176.600 -0.053 0.000 1.044 246 K CA 0.069 56.339 56.287 -0.029 0.000 0.973 246 K CB 0.027 32.516 32.500 -0.020 0.000 0.767 246 K HN 0.325 nan 8.250 nan 0.000 0.475 247 Q N 1.293 121.047 119.800 -0.077 0.000 2.340 247 Q HA 0.280 4.619 4.340 -0.000 0.000 0.249 247 Q C -0.471 175.439 176.000 -0.150 0.000 0.957 247 Q CA -0.249 55.479 55.803 -0.125 0.000 0.882 247 Q CB 0.840 29.498 28.738 -0.132 0.000 1.235 247 Q HN 0.046 nan 8.270 nan 0.000 0.439 248 I N 1.590 122.017 120.570 -0.239 0.000 2.437 248 I HA 0.242 4.412 4.170 -0.000 0.000 0.298 248 I C -0.246 175.617 176.117 -0.423 0.000 0.984 248 I CA -0.676 60.435 61.300 -0.315 0.000 1.214 248 I CB 1.722 39.463 38.000 -0.431 0.000 1.365 248 I HN 0.668 nan 8.210 nan 0.000 0.469 249 Q N 5.196 124.807 119.800 -0.314 0.000 2.275 249 Q HA 0.347 4.687 4.340 -0.000 0.000 0.266 249 Q C -1.687 174.294 176.000 -0.032 0.000 1.002 249 Q CA -0.674 54.990 55.803 -0.231 0.000 0.761 249 Q CB 2.319 31.000 28.738 -0.096 0.000 1.255 249 Q HN 0.446 nan 8.270 nan 0.000 0.446 250 W N 1.493 122.768 121.300 -0.042 0.000 2.509 250 W HA 0.376 5.036 4.660 -0.000 0.000 0.351 250 W C -0.440 176.118 176.519 0.065 0.000 1.107 250 W CA -0.940 56.419 57.345 0.023 0.000 1.264 250 W CB 0.664 30.100 29.460 -0.041 0.000 1.312 250 W HN 0.527 nan 8.180 nan 0.000 0.608 251 Y N 1.933 122.375 120.300 0.236 0.000 2.341 251 Y HA 0.180 4.730 4.550 -0.000 0.000 0.338 251 Y C 0.199 176.152 175.900 0.087 0.000 0.965 251 Y CA -0.737 57.423 58.100 0.100 0.000 1.108 251 Y CB 1.293 39.791 38.460 0.062 0.000 1.180 251 Y HN 0.234 nan 8.280 nan 0.000 0.458 252 Q N 6.267 125.728 119.800 -0.565 0.000 2.274 252 Q HA 0.309 4.649 4.340 -0.000 0.000 0.256 252 Q C -1.997 173.673 176.000 -0.550 0.000 0.927 252 Q CA -0.653 54.887 55.803 -0.437 0.000 0.939 252 Q CB 1.389 29.835 28.738 -0.487 0.000 1.201 252 Q HN 0.815 nan 8.270 nan 0.000 0.426 253 L N 5.438 126.530 121.223 -0.219 0.000 2.322 253 L HA 0.393 4.732 4.340 -0.000 0.000 0.281 253 L C -1.805 175.045 176.870 -0.033 0.000 1.014 253 L CA -0.449 54.359 54.840 -0.054 0.000 0.815 253 L CB 1.161 43.279 42.059 0.099 0.000 1.247 253 L HN 0.483 nan 8.230 nan 0.000 0.421 254 Y N 4.942 125.272 120.300 0.050 0.000 2.402 254 Y HA 0.375 4.925 4.550 -0.000 0.000 0.332 254 Y C -0.041 175.906 175.900 0.078 0.000 0.960 254 Y CA -1.071 57.066 58.100 0.063 0.000 1.228 254 Y CB 1.599 40.108 38.460 0.081 0.000 1.120 254 Y HN 0.445 nan 8.280 nan 0.000 0.491 255 V N 3.294 123.337 119.914 0.215 0.000 2.529 255 V HA 0.219 4.338 4.120 -0.000 0.000 0.292 255 V C 0.229 176.398 176.094 0.124 0.000 1.028 255 V CA -0.418 61.966 62.300 0.139 0.000 1.074 255 V CB 0.448 32.320 31.823 0.081 0.000 0.958 255 V HN 0.837 nan 8.190 nan 0.000 0.481 256 N N 4.149 122.922 118.700 0.121 0.000 2.444 256 N HA 0.198 4.938 4.740 -0.000 0.000 0.255 256 N C 1.248 176.790 175.510 0.053 0.000 1.255 256 N CA 0.363 53.476 53.050 0.104 0.000 0.933 256 N CB 1.277 39.835 38.487 0.119 0.000 1.143 256 N HN 0.826 nan 8.380 nan 0.000 0.453 257 S N -0.061 115.653 115.700 0.023 0.000 2.383 257 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 257 S C 0.283 174.889 174.600 0.011 0.000 1.026 257 S CA 0.762 58.962 58.200 0.000 0.000 0.981 257 S CB -0.084 63.098 63.200 -0.030 0.000 0.818 257 S HN 0.663 nan 8.310 nan 0.000 0.472 258 D N 1.493 121.906 120.400 0.021 0.000 2.483 258 D HA 0.122 4.762 4.640 -0.000 0.000 0.220 258 D C 0.849 177.172 176.300 0.037 0.000 1.173 258 D CA -0.278 53.738 54.000 0.026 0.000 0.964 258 D CB 0.145 40.964 40.800 0.031 0.000 1.046 258 D HN -0.099 nan 8.370 nan 0.000 0.517 259 R N 2.461 122.979 120.500 0.031 0.000 2.211 259 R HA -0.176 4.163 4.340 -0.000 0.000 0.240 259 R C 1.621 177.942 176.300 0.035 0.000 1.144 259 R CA 0.682 56.803 56.100 0.035 0.000 0.992 259 R CB -0.296 30.020 30.300 0.027 0.000 0.869 259 R HN 0.304 nan 8.270 nan 0.000 0.462 260 K N 1.378 121.797 120.400 0.031 0.000 2.097 260 K HA -0.018 4.302 4.320 -0.000 0.000 0.206 260 K C 1.921 178.542 176.600 0.034 0.000 1.049 260 K CA 1.155 57.459 56.287 0.028 0.000 0.933 260 K CB -0.292 32.222 32.500 0.023 0.000 0.717 260 K HN 0.156 nan 8.250 nan 0.000 0.442 261 I N 0.172 120.769 120.570 0.045 0.000 2.252 261 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 261 I C 1.750 177.904 176.117 0.061 0.000 1.102 261 I CA 1.522 62.855 61.300 0.055 0.000 1.385 261 I CB -0.456 37.589 38.000 0.075 0.000 1.064 261 I HN 0.180 nan 8.210 nan 0.000 0.414 262 T N -0.405 114.190 114.554 0.068 0.000 2.904 262 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 262 T C 1.496 176.228 174.700 0.053 0.000 1.059 262 T CA 1.602 63.748 62.100 0.077 0.000 1.137 262 T CB -0.309 68.610 68.868 0.084 0.000 0.879 262 T HN 0.394 nan 8.240 nan 0.000 0.467 263 D N 1.220 121.644 120.400 0.039 0.000 2.097 263 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 263 D C 1.724 178.034 176.300 0.017 0.000 0.989 263 D CA 1.139 55.154 54.000 0.026 0.000 0.827 263 D CB -0.075 40.737 40.800 0.021 0.000 0.966 263 D HN 0.166 nan 8.370 nan 0.000 0.456 264 D N 0.107 120.517 120.400 0.016 0.000 2.097 264 D HA -0.134 4.505 4.640 -0.000 0.000 0.195 264 D C 2.259 178.554 176.300 -0.009 0.000 0.989 264 D CA 0.330 54.333 54.000 0.004 0.000 0.827 264 D CB -0.460 40.345 40.800 0.009 0.000 0.966 264 D HN 0.282 nan 8.370 nan 0.000 0.456 265 L N 0.757 121.982 121.223 0.003 0.000 1.990 265 L HA -0.212 4.128 4.340 -0.000 0.000 0.213 265 L C 2.441 179.274 176.870 -0.062 0.000 1.072 265 L CA 1.179 56.005 54.840 -0.022 0.000 0.755 265 L CB -0.268 41.820 42.059 0.049 0.000 0.889 265 L HN -0.040 nan 8.230 nan 0.000 0.432 266 V N -0.095 119.812 119.914 -0.011 0.000 2.332 266 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 266 V C 2.605 178.676 176.094 -0.038 0.000 1.055 266 V CA 1.680 63.971 62.300 -0.014 0.000 1.038 266 V CB -0.658 31.174 31.823 0.016 0.000 0.651 266 V HN 0.434 nan 8.190 nan 0.000 0.450 267 K N 0.212 120.594 120.400 -0.030 0.000 2.026 267 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 267 K C 2.023 178.593 176.600 -0.050 0.000 1.048 267 K CA 1.581 57.849 56.287 -0.030 0.000 0.929 267 K CB -0.923 31.565 32.500 -0.019 0.000 0.713 267 K HN 0.588 nan 8.250 nan 0.000 0.439 268 N N 1.331 119.990 118.700 -0.069 0.000 2.080 268 N HA -0.146 4.593 4.740 -0.000 0.000 0.189 268 N C 1.909 177.340 175.510 -0.130 0.000 1.036 268 N CA 2.018 55.015 53.050 -0.089 0.000 0.846 268 N CB 0.186 38.619 38.487 -0.090 0.000 1.015 268 N HN 0.042 nan 8.380 nan 0.000 0.423 269 V N -0.972 118.814 119.914 -0.213 0.000 2.515 269 V HA -0.080 4.040 4.120 -0.000 0.000 0.250 269 V C 2.165 178.178 176.094 -0.135 0.000 1.058 269 V CA 1.774 63.909 62.300 -0.275 0.000 1.064 269 V CB -0.829 30.637 31.823 -0.596 0.000 0.675 269 V HN 0.277 nan 8.190 nan 0.000 0.461 270 E N 0.994 121.140 120.200 -0.089 0.000 2.047 270 E HA -0.262 4.088 4.350 -0.000 0.000 0.191 270 E C 2.338 178.918 176.600 -0.033 0.000 0.987 270 E CA 1.604 57.981 56.400 -0.038 0.000 0.799 270 E CB -0.193 29.492 29.700 -0.025 0.000 0.752 270 E HN 0.721 nan 8.360 nan 0.000 0.449 271 K N 0.559 120.933 120.400 -0.042 0.000 2.057 271 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 271 K C 2.100 178.679 176.600 -0.035 0.000 1.049 271 K CA 1.095 57.362 56.287 -0.033 0.000 0.931 271 K CB -0.155 32.325 32.500 -0.034 0.000 0.714 271 K HN 0.204 nan 8.250 nan 0.000 0.440 272 L N -0.022 121.170 121.223 -0.052 0.000 2.549 272 L HA -0.070 4.269 4.340 -0.000 0.000 0.230 272 L C 1.272 178.123 176.870 -0.033 0.000 1.162 272 L CA 0.993 55.804 54.840 -0.049 0.000 0.834 272 L CB -0.264 41.751 42.059 -0.073 0.000 0.947 272 L HN 0.730 nan 8.230 nan 0.000 0.452 273 G N -0.367 108.419 108.800 -0.023 0.000 2.176 273 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.232 273 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.232 273 G C 0.375 175.284 174.900 0.015 0.000 0.986 273 G CA 0.030 45.127 45.100 -0.005 0.000 0.643 273 G HN 0.228 nan 8.290 nan 0.000 0.522 274 V N -1.179 118.748 119.914 0.022 0.000 2.694 274 V HA 0.528 4.648 4.120 -0.000 0.000 0.306 274 V C 1.522 177.691 176.094 0.125 0.000 1.054 274 V CA 0.861 63.210 62.300 0.082 0.000 1.161 274 V CB 0.971 32.864 31.823 0.117 0.000 0.916 274 V HN 0.157 nan 8.190 nan 0.000 0.490 275 K N 3.093 123.613 120.400 0.200 0.000 2.365 275 K HA 0.465 4.784 4.320 -0.000 0.000 0.199 275 K C 0.597 177.341 176.600 0.240 0.000 1.045 275 K CA 1.235 57.667 56.287 0.241 0.000 0.962 275 K CB 0.027 32.701 32.500 0.291 0.000 0.759 275 K HN 1.164 nan 8.250 nan 0.000 0.469 276 A N -0.465 122.517 122.820 0.269 0.000 2.601 276 A HA 0.577 4.896 4.320 -0.000 0.000 0.291 276 A C -1.780 175.852 177.584 0.080 0.000 1.075 276 A CA -0.790 51.269 52.037 0.036 0.000 0.671 276 A CB 0.921 19.757 19.000 -0.272 0.000 1.277 276 A HN 0.039 nan 8.150 nan 0.000 0.417 277 L N 1.016 122.196 121.223 -0.072 0.000 2.319 277 L HA 0.526 4.866 4.340 -0.000 0.000 0.281 277 L C -1.538 175.236 176.870 -0.159 0.000 1.005 277 L CA -0.215 54.628 54.840 0.005 0.000 0.828 277 L CB 1.148 43.211 42.059 0.006 0.000 1.227 277 L HN 0.636 nan 8.230 nan 0.000 0.415 278 F N 3.546 123.396 119.950 -0.167 0.000 2.313 278 F HA 0.276 4.803 4.527 -0.000 0.000 0.369 278 F C 0.263 175.966 175.800 -0.161 0.000 1.109 278 F CA -0.536 57.335 58.000 -0.215 0.000 1.132 278 F CB 1.563 40.395 39.000 -0.279 0.000 1.291 278 F HN 0.073 nan 8.300 nan 0.000 0.496 279 V N 4.762 124.666 119.914 -0.016 0.000 2.385 279 V HA 0.318 4.438 4.120 -0.000 0.000 0.269 279 V C 0.097 176.194 176.094 0.005 0.000 1.043 279 V CA -0.158 62.136 62.300 -0.009 0.000 0.906 279 V CB 0.784 32.596 31.823 -0.019 0.000 0.995 279 V HN 0.723 nan 8.190 nan 0.000 0.467 280 T N 7.039 121.607 114.554 0.023 0.000 2.750 280 T HA 0.140 4.490 4.350 -0.000 0.000 0.286 280 T C 1.002 175.792 174.700 0.150 0.000 0.911 280 T CA 0.420 62.580 62.100 0.100 0.000 1.130 280 T CB 0.846 69.788 68.868 0.124 0.000 0.873 280 T HN 0.979 nan 8.240 nan 0.000 0.536 281 V N 0.370 120.329 119.914 0.075 0.000 3.647 281 V HA 0.163 4.282 4.120 -0.000 0.000 0.279 281 V C 1.196 177.317 176.094 0.044 0.000 1.314 281 V CA 0.148 62.458 62.300 0.016 0.000 1.125 281 V CB -0.304 31.459 31.823 -0.100 0.000 0.907 281 V HN 0.744 nan 8.190 nan 0.000 0.434 282 D N 1.061 121.530 120.400 0.115 0.000 2.342 282 D HA 0.377 5.017 4.640 -0.000 0.000 0.221 282 D C 0.899 177.228 176.300 0.049 0.000 1.101 282 D CA 0.634 54.694 54.000 0.100 0.000 0.837 282 D CB 0.463 41.352 40.800 0.148 0.000 0.938 282 D HN 0.527 nan 8.370 nan 0.000 0.508 283 A N 1.352 124.198 122.820 0.044 0.000 2.812 283 A HA 0.336 4.656 4.320 -0.000 0.000 0.294 283 A C -1.387 176.144 177.584 -0.089 0.000 1.014 283 A CA -0.711 51.281 52.037 -0.075 0.000 1.024 283 A CB 0.480 19.406 19.000 -0.123 0.000 1.162 283 A HN 0.070 nan 8.150 nan 0.000 0.511 284 P HA -0.048 nan 4.420 nan 0.000 0.221 284 P C 0.909 178.167 177.300 -0.070 0.000 1.150 284 P CA 1.144 64.210 63.100 -0.056 0.000 0.800 284 P CB 0.486 32.165 31.700 -0.035 0.000 0.787 285 S N -1.992 113.667 115.700 -0.068 0.000 2.795 285 S HA 0.359 4.829 4.470 -0.000 0.000 0.308 285 S C 0.887 175.440 174.600 -0.077 0.000 1.098 285 S CA -0.729 57.433 58.200 -0.063 0.000 0.934 285 S CB 0.115 63.291 63.200 -0.040 0.000 1.300 285 S HN -0.098 nan 8.310 nan 0.000 0.566 286 L N 2.180 123.368 121.223 -0.058 0.000 1.937 286 L HA 0.320 4.660 4.340 -0.000 0.000 0.213 286 L C 1.201 178.033 176.870 -0.064 0.000 1.077 286 L CA 2.584 57.392 54.840 -0.053 0.000 0.758 286 L CB -1.435 40.605 42.059 -0.031 0.000 0.888 286 L HN 1.121 nan 8.230 nan 0.000 0.433 287 G N 0.862 109.634 108.800 -0.047 0.000 2.643 287 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.280 287 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.280 287 G C -0.038 174.840 174.900 -0.037 0.000 1.120 287 G CA 0.261 45.330 45.100 -0.051 0.000 1.165 287 G HN 0.703 nan 8.290 nan 0.000 0.540 288 Q N -0.244 119.546 119.800 -0.016 0.000 2.320 288 Q HA 0.190 4.530 4.340 -0.000 0.000 0.311 288 Q C 0.225 176.219 176.000 -0.011 0.000 1.083 288 Q CA 0.614 56.414 55.803 -0.005 0.000 1.001 288 Q CB 0.216 28.960 28.738 0.010 0.000 1.074 288 Q HN 0.361 nan 8.270 nan 0.000 0.379 289 K N 3.963 124.354 120.400 -0.014 0.000 2.360 289 K HA 0.092 4.412 4.320 -0.000 0.000 0.235 289 K C 0.071 176.660 176.600 -0.019 0.000 1.077 289 K CA -0.072 56.199 56.287 -0.027 0.000 1.035 289 K CB 0.710 33.191 32.500 -0.031 0.000 1.623 289 K HN 0.569 nan 8.250 nan 0.000 0.462 290 E N 1.233 121.430 120.200 -0.004 0.000 2.273 290 E HA -0.250 4.100 4.350 -0.000 0.000 0.198 290 E C 0.903 177.504 176.600 0.002 0.000 1.002 290 E CA 1.209 57.616 56.400 0.012 0.000 0.828 290 E CB 0.137 29.860 29.700 0.038 0.000 0.747 290 E HN 0.349 nan 8.360 nan 0.000 0.491 291 K N 0.482 120.875 120.400 -0.013 0.000 2.097 291 K HA -0.150 4.169 4.320 -0.000 0.000 0.205 291 K C 1.831 178.414 176.600 -0.029 0.000 1.050 291 K CA 1.267 57.546 56.287 -0.014 0.000 0.938 291 K CB 0.021 32.495 32.500 -0.044 0.000 0.718 291 K HN 0.015 nan 8.250 nan 0.000 0.442 292 D N 0.691 121.068 120.400 -0.039 0.000 2.120 292 D HA -0.048 4.592 4.640 -0.000 0.000 0.202 292 D C 1.891 178.114 176.300 -0.128 0.000 0.972 292 D CA 1.058 55.030 54.000 -0.047 0.000 0.837 292 D CB 0.111 40.920 40.800 0.014 0.000 0.989 292 D HN 0.042 nan 8.370 nan 0.000 0.469 293 M N 0.179 119.692 119.600 -0.145 0.000 2.073 293 M HA -0.212 4.268 4.480 -0.000 0.000 0.258 293 M C 2.280 178.234 176.300 -0.577 0.000 1.070 293 M CA 1.548 56.666 55.300 -0.303 0.000 1.103 293 M CB -0.284 32.227 32.600 -0.148 0.000 1.321 293 M HN -0.097 nan 8.290 nan 0.000 0.405 294 K N 0.239 120.494 120.400 -0.241 0.000 2.218 294 K HA -0.162 4.157 4.320 -0.000 0.000 0.205 294 K C 1.866 178.387 176.600 -0.131 0.000 1.046 294 K CA 0.860 57.110 56.287 -0.061 0.000 0.933 294 K CB -0.054 32.502 32.500 0.093 0.000 0.728 294 K HN 0.257 nan 8.250 nan 0.000 0.454 295 L N 0.768 121.885 121.223 -0.175 0.000 2.109 295 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 295 L C 1.136 177.906 176.870 -0.167 0.000 1.086 295 L CA 1.696 56.470 54.840 -0.110 0.000 0.760 295 L CB -0.327 41.686 42.059 -0.076 0.000 0.910 295 L HN 0.020 nan 8.230 nan 0.000 0.437 296 K N -0.707 119.482 120.400 -0.352 0.000 2.632 296 K HA 0.013 4.333 4.320 -0.000 0.000 0.196 296 K C -0.261 176.210 176.600 -0.216 0.000 1.023 296 K CA 0.118 56.220 56.287 -0.307 0.000 1.098 296 K CB -0.274 32.021 32.500 -0.341 0.000 0.862 296 K HN -0.007 nan 8.250 nan 0.000 0.504 324 K N 0.645 120.601 120.400 -0.739 0.000 2.335 324 K HA 0.171 4.490 4.320 -0.000 0.000 0.195 324 K C 0.742 177.119 176.600 -0.371 0.000 1.058 324 K CA 0.560 56.551 56.287 -0.495 0.000 0.988 324 K CB -0.033 32.175 32.500 -0.487 0.000 0.880 324 K HN 0.424 nan 8.250 nan 0.000 0.513 325 F N 1.653 121.580 119.950 -0.037 0.000 2.234 325 F HA 0.063 4.590 4.527 -0.000 0.000 0.299 325 F C 0.979 176.755 175.800 -0.041 0.000 1.087 325 F CA 0.389 58.378 58.000 -0.019 0.000 1.340 325 F CB -0.326 38.669 39.000 -0.008 0.000 1.031 325 F HN -0.151 nan 8.300 nan 0.000 0.500 326 I N 1.440 122.021 120.570 0.019 0.000 2.307 326 I HA 0.112 4.282 4.170 -0.000 0.000 0.289 326 I C -0.308 175.775 176.117 -0.057 0.000 1.021 326 I CA -0.735 60.527 61.300 -0.063 0.000 1.224 326 I CB 0.485 38.343 38.000 -0.236 0.000 1.376 326 I HN -0.133 nan 8.210 nan 0.000 0.470 327 D N 9.327 129.719 120.400 -0.013 0.000 2.358 327 D HA 0.135 4.775 4.640 -0.000 0.000 0.258 327 D C -1.752 174.532 176.300 -0.028 0.000 1.223 327 D CA -1.817 52.171 54.000 -0.020 0.000 0.886 327 D CB 1.572 42.374 40.800 0.003 0.000 1.120 327 D HN 0.251 nan 8.370 nan 0.000 0.482 328 P HA 0.091 nan 4.420 nan 0.000 0.245 328 P C 0.096 177.381 177.300 -0.025 0.000 1.212 328 P CA 0.278 63.356 63.100 -0.036 0.000 0.774 328 P CB 0.469 32.145 31.700 -0.040 0.000 0.999 329 S N -1.140 114.548 115.700 -0.021 0.000 2.593 329 S HA 0.200 4.670 4.470 -0.000 0.000 0.236 329 S C 0.545 175.136 174.600 -0.016 0.000 0.991 329 S CA -0.379 57.813 58.200 -0.014 0.000 0.963 329 S CB -0.162 63.033 63.200 -0.008 0.000 0.865 329 S HN 0.132 nan 8.310 nan 0.000 0.488 330 L N 2.631 123.837 121.223 -0.029 0.000 2.485 330 L HA 0.175 4.515 4.340 -0.000 0.000 0.275 330 L C 0.171 176.996 176.870 -0.075 0.000 1.207 330 L CA 0.732 55.543 54.840 -0.048 0.000 0.855 330 L CB 0.744 42.767 42.059 -0.061 0.000 1.114 330 L HN 0.210 nan 8.230 nan 0.000 0.485 331 T N 0.558 115.069 114.554 -0.073 0.000 2.883 331 T HA 0.146 4.495 4.350 -0.000 0.000 0.296 331 T C 0.324 174.983 174.700 -0.069 0.000 1.117 331 T CA -0.510 61.554 62.100 -0.059 0.000 1.006 331 T CB 1.138 70.031 68.868 0.041 0.000 1.191 331 T HN 0.552 nan 8.240 nan 0.000 0.508 332 W N 0.813 122.122 121.300 0.016 0.000 2.350 332 W HA -0.046 4.614 4.660 -0.000 0.000 0.289 332 W C 2.293 178.818 176.519 0.009 0.000 1.215 332 W CA 0.524 57.876 57.345 0.012 0.000 1.236 332 W CB -0.011 29.455 29.460 0.010 0.000 1.130 332 W HN 0.435 nan 8.180 nan 0.000 0.541 333 K N 0.462 120.987 120.400 0.208 0.000 2.097 333 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 333 K C 1.185 177.832 176.600 0.079 0.000 1.049 333 K CA 1.728 58.090 56.287 0.125 0.000 0.933 333 K CB -0.687 31.868 32.500 0.092 0.000 0.717 333 K HN 0.199 nan 8.250 nan 0.000 0.442 334 D N 0.568 120.998 120.400 0.051 0.000 2.144 334 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 334 D C 1.779 178.090 176.300 0.019 0.000 0.978 334 D CA 0.654 54.667 54.000 0.023 0.000 0.833 334 D CB 0.020 40.819 40.800 -0.002 0.000 0.961 334 D HN 0.064 nan 8.370 nan 0.000 0.470 335 I N 1.114 121.694 120.570 0.018 0.000 2.315 335 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 335 I C 1.994 178.142 176.117 0.051 0.000 1.117 335 I CA 1.131 62.442 61.300 0.018 0.000 1.404 335 I CB -0.981 37.025 38.000 0.009 0.000 1.071 335 I HN 0.143 nan 8.210 nan 0.000 0.419 336 E N 0.679 120.929 120.200 0.083 0.000 2.160 336 E HA -0.212 4.137 4.350 -0.000 0.000 0.195 336 E C 1.791 178.418 176.600 0.044 0.000 0.991 336 E CA 0.919 57.362 56.400 0.072 0.000 0.810 336 E CB 0.064 29.813 29.700 0.082 0.000 0.742 336 E HN 0.477 nan 8.360 nan 0.000 0.466 337 E N 0.363 120.586 120.200 0.038 0.000 2.318 337 E HA -0.069 4.280 4.350 -0.000 0.000 0.193 337 E C 1.988 178.600 176.600 0.020 0.000 0.998 337 E CA 0.178 56.594 56.400 0.027 0.000 0.859 337 E CB -0.067 29.648 29.700 0.026 0.000 0.812 337 E HN 0.160 nan 8.360 nan 0.000 0.492 338 L N 1.509 122.743 121.223 0.018 0.000 2.217 338 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 338 L C 1.778 178.653 176.870 0.007 0.000 1.107 338 L CA 1.592 56.439 54.840 0.012 0.000 0.783 338 L CB -0.111 41.951 42.059 0.006 0.000 0.919 338 L HN -0.109 nan 8.230 nan 0.000 0.442 339 K N -0.491 119.915 120.400 0.010 0.000 2.211 339 K HA -0.150 4.170 4.320 -0.000 0.000 0.203 339 K C 1.925 178.528 176.600 0.006 0.000 1.050 339 K CA 1.382 57.673 56.287 0.006 0.000 0.945 339 K CB -0.036 32.471 32.500 0.012 0.000 0.732 339 K HN 0.373 nan 8.250 nan 0.000 0.451 340 K N 0.647 121.053 120.400 0.010 0.000 2.186 340 K HA -0.001 4.318 4.320 -0.000 0.000 0.202 340 K C 1.362 177.966 176.600 0.007 0.000 1.052 340 K CA 0.690 56.983 56.287 0.009 0.000 0.965 340 K CB 0.224 32.731 32.500 0.011 0.000 0.746 340 K HN -0.015 nan 8.250 nan 0.000 0.457 341 K N 0.813 121.218 120.400 0.007 0.000 2.476 341 K HA 0.063 4.383 4.320 -0.000 0.000 0.196 341 K C 0.150 176.752 176.600 0.004 0.000 1.025 341 K CA 0.332 56.623 56.287 0.006 0.000 1.138 341 K CB 0.682 33.188 32.500 0.009 0.000 0.860 341 K HN -0.028 nan 8.250 nan 0.000 0.515 342 T N -0.555 114.000 114.554 0.001 0.000 2.942 342 T HA 0.229 4.579 4.350 -0.000 0.000 0.327 342 T C -0.251 174.447 174.700 -0.003 0.000 1.360 342 T CA -0.648 61.451 62.100 -0.001 0.000 1.055 342 T CB 1.569 70.436 68.868 -0.002 0.000 1.261 342 T HN -0.065 nan 8.240 nan 0.000 0.485 343 K N 1.940 122.338 120.400 -0.003 0.000 2.352 343 K HA 0.342 4.662 4.320 -0.000 0.000 0.194 343 K C 0.593 177.190 176.600 -0.005 0.000 1.038 343 K CA 0.028 56.313 56.287 -0.002 0.000 1.023 343 K CB 0.205 32.706 32.500 0.001 0.000 0.840 343 K HN 0.463 nan 8.250 nan 0.000 0.519 344 L N 3.085 124.304 121.223 -0.006 0.000 2.456 344 L HA 0.100 4.440 4.340 -0.000 0.000 0.272 344 L C -2.218 174.625 176.870 -0.044 0.000 1.189 344 L CA -1.905 52.929 54.840 -0.011 0.000 0.846 344 L CB -0.046 42.015 42.059 0.002 0.000 1.111 344 L HN -0.212 nan 8.230 nan 0.000 0.475 345 P HA 0.116 nan 4.420 nan 0.000 0.267 345 P C -0.658 176.520 177.300 -0.204 0.000 1.205 345 P CA 0.329 63.355 63.100 -0.123 0.000 0.765 345 P CB 0.477 32.093 31.700 -0.140 0.000 0.828 346 I N 3.173 123.627 120.570 -0.192 0.000 2.377 346 I HA 0.306 4.476 4.170 -0.000 0.000 0.293 346 I C -0.357 175.566 176.117 -0.323 0.000 0.987 346 I CA -0.776 60.385 61.300 -0.231 0.000 1.185 346 I CB 1.664 39.591 38.000 -0.121 0.000 1.341 346 I HN -0.029 nan 8.210 nan 0.000 0.455 347 V N 7.498 127.105 119.914 -0.512 0.000 2.483 347 V HA 0.373 4.493 4.120 -0.000 0.000 0.297 347 V C 0.042 175.942 176.094 -0.324 0.000 1.027 347 V CA -0.526 61.437 62.300 -0.562 0.000 0.855 347 V CB 1.943 32.978 31.823 -1.313 0.000 0.995 347 V HN 0.480 nan 8.190 nan 0.000 0.424 348 I N 4.964 125.449 120.570 -0.142 0.000 2.329 348 I HA 0.228 4.398 4.170 -0.000 0.000 0.295 348 I C 0.596 176.713 176.117 0.001 0.000 1.109 348 I CA 0.135 61.392 61.300 -0.072 0.000 1.297 348 I CB 0.364 38.328 38.000 -0.060 0.000 1.433 348 I HN 0.525 nan 8.210 nan 0.000 0.509 349 K N 5.940 126.363 120.400 0.038 0.000 2.285 349 K HA 0.454 4.774 4.320 -0.000 0.000 0.286 349 K C 0.627 177.284 176.600 0.095 0.000 1.072 349 K CA 0.061 56.415 56.287 0.111 0.000 0.913 349 K CB 0.651 33.239 32.500 0.145 0.000 1.067 349 K HN 0.859 nan 8.250 nan 0.000 0.479 350 G N 2.423 111.289 108.800 0.110 0.000 2.147 350 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.128 350 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.128 350 G C -0.417 174.542 174.900 0.099 0.000 1.026 350 G CA -0.395 44.773 45.100 0.113 0.000 0.693 350 G HN 0.486 nan 8.290 nan 0.000 0.499 351 V N 0.462 120.439 119.914 0.105 0.000 2.614 351 V HA 0.394 4.513 4.120 -0.000 0.000 0.291 351 V C 1.050 177.208 176.094 0.107 0.000 1.049 351 V CA 0.675 63.043 62.300 0.113 0.000 1.038 351 V CB 1.521 33.425 31.823 0.135 0.000 0.980 351 V HN 0.471 nan 8.190 nan 0.000 0.481 352 Q N 3.877 123.739 119.800 0.102 0.000 2.135 352 Q HA 0.319 4.659 4.340 -0.000 0.000 0.222 352 Q C 0.036 176.085 176.000 0.081 0.000 0.808 352 Q CA -0.181 55.675 55.803 0.088 0.000 1.049 352 Q CB 0.700 29.487 28.738 0.083 0.000 1.168 352 Q HN 0.834 nan 8.270 nan 0.000 0.483 353 R N -2.504 118.050 120.500 0.089 0.000 2.594 353 R HA 0.391 4.730 4.340 -0.000 0.000 0.265 353 R C -0.234 176.111 176.300 0.075 0.000 1.070 353 R CA -0.595 55.550 56.100 0.075 0.000 0.909 353 R CB 0.391 30.736 30.300 0.075 0.000 1.243 353 R HN -0.230 nan 8.270 nan 0.000 0.455 354 T N 1.220 115.806 114.554 0.054 0.000 2.737 354 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 354 T C 0.984 175.706 174.700 0.037 0.000 1.040 354 T CA 2.237 64.362 62.100 0.043 0.000 1.142 354 T CB -0.142 68.743 68.868 0.028 0.000 0.861 354 T HN 0.628 nan 8.240 nan 0.000 0.456 355 E N 1.232 121.453 120.200 0.036 0.000 2.118 355 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 355 E C 2.008 178.619 176.600 0.019 0.000 0.992 355 E CA 1.130 57.540 56.400 0.017 0.000 0.804 355 E CB -0.220 29.492 29.700 0.021 0.000 0.741 355 E HN 0.427 nan 8.360 nan 0.000 0.458 356 D N -0.561 119.896 120.400 0.095 0.000 2.234 356 D HA -0.032 4.608 4.640 -0.000 0.000 0.205 356 D C 1.847 178.259 176.300 0.187 0.000 0.962 356 D CA 0.375 54.495 54.000 0.200 0.000 0.855 356 D CB 0.125 41.134 40.800 0.349 0.000 0.951 356 D HN 0.035 nan 8.370 nan 0.000 0.500 357 V N 1.313 121.299 119.914 0.120 0.000 2.358 357 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 357 V C 2.488 178.609 176.094 0.045 0.000 1.047 357 V CA 1.032 63.392 62.300 0.099 0.000 1.035 357 V CB -0.264 31.600 31.823 0.069 0.000 0.658 357 V HN 0.177 nan 8.190 nan 0.000 0.452 358 I N -0.352 120.218 120.570 -0.000 0.000 2.179 358 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 358 I C 2.540 178.586 176.117 -0.117 0.000 1.088 358 I CA 1.690 62.961 61.300 -0.047 0.000 1.357 358 I CB -0.474 37.493 38.000 -0.054 0.000 1.051 358 I HN 0.244 nan 8.210 nan 0.000 0.409 359 K N 0.920 121.185 120.400 -0.225 0.000 2.103 359 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 359 K C 2.266 178.602 176.600 -0.441 0.000 1.048 359 K CA 1.501 57.464 56.287 -0.540 0.000 0.930 359 K CB -0.280 31.552 32.500 -1.114 0.000 0.716 359 K HN 0.340 nan 8.250 nan 0.000 0.444 360 A N 1.510 124.289 122.820 -0.069 0.000 1.877 360 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 360 A C 2.390 180.020 177.584 0.078 0.000 1.186 360 A CA 1.940 54.116 52.037 0.231 0.000 0.620 360 A CB -0.801 18.366 19.000 0.277 0.000 0.822 360 A HN 0.341 nan 8.150 nan 0.000 0.443 361 A N -0.261 122.569 122.820 0.017 0.000 1.933 361 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 361 A C 1.905 179.475 177.584 -0.025 0.000 1.175 361 A CA 1.704 53.739 52.037 -0.003 0.000 0.628 361 A CB -0.550 18.442 19.000 -0.013 0.000 0.814 361 A HN 0.666 nan 8.150 nan 0.000 0.444 362 E N -0.152 120.007 120.200 -0.068 0.000 2.077 362 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 362 E C 1.855 178.425 176.600 -0.050 0.000 0.989 362 E CA 1.493 57.843 56.400 -0.082 0.000 0.800 362 E CB -0.418 29.194 29.700 -0.147 0.000 0.746 362 E HN 0.922 nan 8.360 nan 0.000 0.452 363 I N -2.548 118.006 120.570 -0.027 0.000 3.444 363 I HA 0.224 4.394 4.170 -0.000 0.000 0.287 363 I C 1.122 177.264 176.117 0.042 0.000 1.302 363 I CA 0.594 61.916 61.300 0.035 0.000 1.368 363 I CB -0.256 37.825 38.000 0.135 0.000 1.048 363 I HN 0.090 nan 8.210 nan 0.000 0.487 364 G N 2.321 111.137 108.800 0.027 0.000 2.225 364 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.264 364 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.264 364 G C 0.176 175.088 174.900 0.020 0.000 1.060 364 G CA 0.217 45.328 45.100 0.018 0.000 0.833 364 G HN 0.659 nan 8.290 nan 0.000 0.498 365 V N -2.464 117.471 119.914 0.036 0.000 3.083 365 V HA 0.718 4.837 4.120 -0.000 0.000 0.306 365 V C 1.582 177.666 176.094 -0.017 0.000 1.077 365 V CA 0.598 62.904 62.300 0.009 0.000 1.073 365 V CB 1.218 33.052 31.823 0.018 0.000 1.081 365 V HN 0.299 nan 8.190 nan 0.000 0.474 366 S N 1.604 117.270 115.700 -0.057 0.000 2.382 366 S HA 0.236 4.706 4.470 -0.000 0.000 0.228 366 S C 0.829 175.402 174.600 -0.046 0.000 1.027 366 S CA 1.251 59.413 58.200 -0.064 0.000 0.991 366 S CB -0.302 62.831 63.200 -0.111 0.000 0.823 366 S HN 1.452 nan 8.310 nan 0.000 0.469 367 G N -0.789 107.976 108.800 -0.059 0.000 2.634 367 G HA2 0.583 4.543 3.960 -0.000 0.000 0.309 367 G HA3 0.583 4.543 3.960 -0.000 0.000 0.309 367 G C -1.966 172.951 174.900 0.029 0.000 1.299 367 G CA -0.330 44.783 45.100 0.022 0.000 0.798 367 G HN 0.176 nan 8.290 nan 0.000 0.490 368 V N -1.217 118.779 119.914 0.136 0.000 3.147 368 V HA 0.629 4.749 4.120 -0.000 0.000 0.299 368 V C -1.296 174.959 176.094 0.269 0.000 1.302 368 V CA -0.567 61.815 62.300 0.138 0.000 1.015 368 V CB 2.303 34.197 31.823 0.118 0.000 1.086 368 V HN 0.814 nan 8.190 nan 0.000 0.437 369 V N 6.361 126.415 119.914 0.234 0.000 2.349 369 V HA 0.430 4.549 4.120 -0.000 0.000 0.284 369 V C -0.033 176.188 176.094 0.211 0.000 1.014 369 V CA -0.497 61.984 62.300 0.302 0.000 0.826 369 V CB 1.408 33.412 31.823 0.301 0.000 1.009 369 V HN 0.664 nan 8.190 nan 0.000 0.431 370 L N 4.453 125.793 121.223 0.196 0.000 2.565 370 L HA 0.405 4.745 4.340 -0.000 0.000 0.275 370 L C 0.496 177.453 176.870 0.144 0.000 1.137 370 L CA 0.826 55.753 54.840 0.145 0.000 0.915 370 L CB 0.407 42.538 42.059 0.119 0.000 1.232 370 L HN 0.740 nan 8.230 nan 0.000 0.473 371 S N 2.971 118.748 115.700 0.127 0.000 2.565 371 S HA 0.403 4.872 4.470 -0.000 0.000 0.269 371 S C -0.362 174.304 174.600 0.110 0.000 1.153 371 S CA -0.885 57.384 58.200 0.116 0.000 0.835 371 S CB 1.604 64.873 63.200 0.114 0.000 1.122 371 S HN 0.764 nan 8.310 nan 0.000 0.462 372 N N 1.231 119.997 118.700 0.109 0.000 2.365 372 N HA 0.150 4.889 4.740 -0.000 0.000 0.257 372 N C -0.090 175.527 175.510 0.179 0.000 1.287 372 N CA -0.251 52.872 53.050 0.121 0.000 0.882 372 N CB -0.006 38.534 38.487 0.089 0.000 1.250 372 N HN 0.869 nan 8.380 nan 0.000 0.507 373 H N 0.691 119.787 119.070 0.044 0.000 2.936 373 H HA -0.149 4.407 4.556 -0.000 0.000 0.276 373 H C 1.134 176.459 175.328 -0.006 0.000 1.216 373 H CA 1.196 57.259 56.048 0.025 0.000 1.132 373 H CB -1.341 28.438 29.762 0.028 0.000 1.303 373 H HN 0.695 nan 8.280 nan 0.000 0.370 374 G N -0.974 107.867 108.800 0.068 0.000 2.160 374 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.251 374 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.251 374 G C 1.429 176.369 174.900 0.067 0.000 1.008 374 G CA 1.098 46.230 45.100 0.052 0.000 0.724 374 G HN 1.792 nan 8.290 nan 0.000 0.514 375 G N -1.073 107.781 108.800 0.090 0.000 2.176 375 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.252 375 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.252 375 G C 0.857 175.759 174.900 0.002 0.000 1.024 375 G CA 1.084 46.226 45.100 0.069 0.000 0.755 375 G HN 1.077 nan 8.290 nan 0.000 0.507 376 R N -1.122 119.388 120.500 0.017 0.000 2.362 376 R HA 0.199 4.539 4.340 -0.000 0.000 0.227 376 R C 1.656 177.916 176.300 -0.066 0.000 0.905 376 R CA 0.365 56.443 56.100 -0.036 0.000 1.067 376 R CB 0.152 30.461 30.300 0.016 0.000 1.078 376 R HN 0.400 nan 8.270 nan 0.000 0.516 377 Q N 0.321 120.102 119.800 -0.032 0.000 2.653 377 Q HA 0.240 4.580 4.340 -0.000 0.000 0.212 377 Q C 0.378 176.373 176.000 -0.008 0.000 0.951 377 Q CA -0.292 55.478 55.803 -0.055 0.000 0.535 377 Q CB -0.173 28.523 28.738 -0.071 0.000 3.737 377 Q HN 0.107 nan 8.270 nan 0.000 0.401 378 L N 3.220 124.454 121.223 0.019 0.000 2.319 378 L HA 0.148 4.488 4.340 -0.000 0.000 0.280 378 L C -0.509 176.391 176.870 0.050 0.000 1.099 378 L CA -0.071 54.794 54.840 0.043 0.000 0.828 378 L CB 0.620 42.713 42.059 0.057 0.000 1.150 378 L HN 0.323 nan 8.230 nan 0.000 0.442 379 D N 3.840 124.279 120.400 0.066 0.000 2.255 379 D HA 0.199 4.839 4.640 -0.000 0.000 0.249 379 D C -0.014 176.370 176.300 0.140 0.000 1.078 379 D CA 0.265 54.285 54.000 0.032 0.000 0.896 379 D CB 0.664 41.494 40.800 0.049 0.000 1.194 379 D HN 0.439 nan 8.370 nan 0.000 0.429 380 F N 0.065 120.035 119.950 0.033 0.000 2.796 380 F HA -0.223 4.304 4.527 -0.000 0.000 0.285 380 F C 0.424 176.241 175.800 0.028 0.000 0.742 380 F CA 0.363 58.380 58.000 0.027 0.000 1.460 380 F CB -1.647 37.366 39.000 0.022 0.000 1.656 380 F HN 0.170 nan 8.300 nan 0.000 0.390 381 S N 0.196 115.947 115.700 0.085 0.000 2.554 381 S HA 0.743 5.213 4.470 -0.000 0.000 0.278 381 S C 0.594 175.222 174.600 0.047 0.000 1.242 381 S CA -0.618 57.629 58.200 0.078 0.000 1.051 381 S CB 0.927 64.164 63.200 0.063 0.000 0.986 381 S HN 0.285 nan 8.310 nan 0.000 0.502 382 R N 1.811 122.343 120.500 0.053 0.000 2.827 382 R HA 0.419 4.759 4.340 -0.000 0.000 0.269 382 R C 0.318 176.622 176.300 0.006 0.000 1.048 382 R CA 0.241 56.358 56.100 0.029 0.000 1.173 382 R CB 0.158 30.476 30.300 0.031 0.000 1.070 382 R HN 0.708 nan 8.270 nan 0.000 0.498 383 A N 2.916 125.721 122.820 -0.025 0.000 2.450 383 A HA 0.209 4.529 4.320 -0.000 0.000 0.255 383 A C -1.678 175.874 177.584 -0.053 0.000 1.096 383 A CA -1.306 50.698 52.037 -0.055 0.000 0.778 383 A CB 0.178 19.106 19.000 -0.120 0.000 1.031 383 A HN 0.548 nan 8.150 nan 0.000 0.494 384 P HA -0.200 nan 4.420 nan 0.000 0.216 384 P C 1.399 178.681 177.300 -0.030 0.000 1.150 384 P CA 0.979 64.084 63.100 0.008 0.000 0.843 384 P CB 0.088 31.825 31.700 0.061 0.000 0.787 385 I N -0.242 120.242 120.570 -0.144 0.000 2.361 385 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 385 I C 2.054 178.099 176.117 -0.120 0.000 1.133 385 I CA 1.629 62.817 61.300 -0.187 0.000 1.413 385 I CB -0.592 37.061 38.000 -0.579 0.000 1.073 385 I HN -0.075 nan 8.210 nan 0.000 0.424 386 E N -0.302 119.826 120.200 -0.119 0.000 2.106 386 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 386 E C 2.123 178.710 176.600 -0.021 0.000 0.984 386 E CA 1.367 57.729 56.400 -0.064 0.000 0.806 386 E CB 0.125 29.791 29.700 -0.055 0.000 0.750 386 E HN 0.424 nan 8.360 nan 0.000 0.458 387 V N 1.512 121.421 119.914 -0.009 0.000 2.488 387 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 387 V C 2.430 178.537 176.094 0.022 0.000 1.046 387 V CA 0.931 63.241 62.300 0.016 0.000 1.053 387 V CB -0.399 31.444 31.823 0.033 0.000 0.679 387 V HN 0.355 nan 8.190 nan 0.000 0.458 388 L N 0.523 121.759 121.223 0.021 0.000 1.990 388 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 388 L C 2.673 179.558 176.870 0.025 0.000 1.072 388 L CA 2.109 56.968 54.840 0.032 0.000 0.755 388 L CB -0.586 41.499 42.059 0.042 0.000 0.889 388 L HN 0.381 nan 8.230 nan 0.000 0.432 389 A N -0.832 121.998 122.820 0.017 0.000 2.032 389 A HA -0.297 4.022 4.320 -0.000 0.000 0.221 389 A C 2.182 179.776 177.584 0.017 0.000 1.165 389 A CA 2.109 54.157 52.037 0.018 0.000 0.645 389 A CB -0.526 18.480 19.000 0.011 0.000 0.807 389 A HN 0.650 nan 8.150 nan 0.000 0.453 390 E N -1.092 119.118 120.200 0.016 0.000 2.086 390 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 390 E C 1.912 178.523 176.600 0.018 0.000 0.975 390 E CA 1.253 57.663 56.400 0.016 0.000 0.813 390 E CB -0.032 29.678 29.700 0.017 0.000 0.768 390 E HN 0.536 nan 8.360 nan 0.000 0.457 391 T N 1.845 116.412 114.554 0.022 0.000 2.588 391 T HA -0.173 4.177 4.350 -0.000 0.000 0.261 391 T C 1.894 176.604 174.700 0.017 0.000 1.069 391 T CA 1.670 63.783 62.100 0.022 0.000 1.172 391 T CB -0.211 68.675 68.868 0.030 0.000 0.863 391 T HN 0.138 nan 8.240 nan 0.000 0.408 392 M N 0.869 120.479 119.600 0.017 0.000 2.147 392 M HA -0.127 4.353 4.480 -0.000 0.000 0.253 392 M C -0.604 175.702 176.300 0.010 0.000 1.075 392 M CA 1.925 57.233 55.300 0.012 0.000 1.085 392 M CB -2.816 29.793 32.600 0.015 0.000 1.305 392 M HN 0.180 nan 8.290 nan 0.000 0.409 393 P HA -0.082 nan 4.420 nan 0.000 0.218 393 P C 1.864 179.168 177.300 0.007 0.000 1.148 393 P CA 1.172 64.278 63.100 0.011 0.000 0.822 393 P CB -0.131 31.576 31.700 0.012 0.000 0.784 394 I N -1.545 119.029 120.570 0.007 0.000 2.286 394 I HA -0.172 3.997 4.170 -0.000 0.000 0.245 394 I C 2.179 178.296 176.117 0.001 0.000 1.104 394 I CA 1.110 62.412 61.300 0.003 0.000 1.397 394 I CB -0.558 37.445 38.000 0.004 0.000 1.072 394 I HN -0.115 nan 8.210 nan 0.000 0.417 395 L N 0.349 121.573 121.223 0.002 0.000 2.191 395 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 395 L C 2.311 179.180 176.870 -0.003 0.000 1.103 395 L CA 1.403 56.242 54.840 -0.002 0.000 0.769 395 L CB -0.540 41.518 42.059 -0.001 0.000 0.908 395 L HN 0.333 nan 8.230 nan 0.000 0.438 396 E N 0.090 120.290 120.200 0.000 0.000 2.158 396 E HA -0.187 4.162 4.350 -0.000 0.000 0.191 396 E C 1.616 178.216 176.600 -0.000 0.000 0.982 396 E CA 0.570 56.970 56.400 0.000 0.000 0.823 396 E CB 0.074 29.776 29.700 0.004 0.000 0.766 396 E HN 0.603 nan 8.360 nan 0.000 0.468 397 Q N 0.491 120.291 119.800 -0.000 0.000 2.253 397 Q HA 0.089 4.429 4.340 -0.000 0.000 0.210 397 Q C 0.837 176.835 176.000 -0.004 0.000 0.907 397 Q CA 0.236 56.038 55.803 -0.001 0.000 0.948 397 Q CB 0.290 29.028 28.738 -0.000 0.000 1.033 397 Q HN 0.048 nan 8.270 nan 0.000 0.471 398 R N -0.549 119.948 120.500 -0.005 0.000 2.504 398 R HA 0.184 4.524 4.340 -0.000 0.000 0.341 398 R C -0.084 176.211 176.300 -0.008 0.000 0.905 398 R CA 0.041 56.136 56.100 -0.008 0.000 1.133 398 R CB 0.459 30.753 30.300 -0.011 0.000 1.704 398 R HN 0.219 nan 8.270 nan 0.000 0.503 399 N N 0.539 119.236 118.700 -0.006 0.000 2.927 399 N HA -0.230 4.510 4.740 -0.000 0.000 0.215 399 N C 1.083 176.588 175.510 -0.007 0.000 0.868 399 N CA 1.636 54.683 53.050 -0.006 0.000 1.075 399 N CB -1.316 37.167 38.487 -0.006 0.000 0.989 399 N HN 0.200 nan 8.380 nan 0.000 0.609 400 L N 1.231 122.449 121.223 -0.009 0.000 2.357 400 L HA -0.211 4.129 4.340 -0.000 0.000 0.220 400 L C 2.447 179.310 176.870 -0.011 0.000 1.123 400 L CA 1.787 56.621 54.840 -0.010 0.000 0.782 400 L CB -0.589 41.464 42.059 -0.011 0.000 0.910 400 L HN 0.214 nan 8.230 nan 0.000 0.442 401 K N 1.132 121.526 120.400 -0.011 0.000 2.077 401 K HA -0.249 4.071 4.320 -0.000 0.000 0.213 401 K C 1.522 178.110 176.600 -0.020 0.000 1.051 401 K CA 2.227 58.506 56.287 -0.014 0.000 0.929 401 K CB -0.303 32.192 32.500 -0.009 0.000 0.715 401 K HN 0.410 nan 8.250 nan 0.000 0.451 402 D N -0.629 119.763 120.400 -0.015 0.000 2.333 402 D HA -0.020 4.620 4.640 -0.000 0.000 0.208 402 D C 1.123 177.413 176.300 -0.015 0.000 0.984 402 D CA 0.581 54.572 54.000 -0.015 0.000 0.873 402 D CB 0.156 40.951 40.800 -0.008 0.000 0.935 402 D HN 0.340 nan 8.370 nan 0.000 0.521 403 K N 0.231 120.623 120.400 -0.014 0.000 2.487 403 K HA 0.199 4.519 4.320 -0.000 0.000 0.192 403 K C 0.533 177.125 176.600 -0.014 0.000 1.027 403 K CA 0.172 56.452 56.287 -0.012 0.000 1.054 403 K CB 1.118 33.612 32.500 -0.010 0.000 0.824 403 K HN 0.020 nan 8.250 nan 0.000 0.510 404 L N 1.262 122.472 121.223 -0.021 0.000 2.476 404 L HA 0.240 4.580 4.340 -0.000 0.000 0.269 404 L C -1.341 175.497 176.870 -0.054 0.000 0.965 404 L CA -0.488 54.339 54.840 -0.022 0.000 0.845 404 L CB 2.029 44.084 42.059 -0.008 0.000 1.259 404 L HN 0.010 nan 8.230 nan 0.000 0.403 405 E N 4.063 124.221 120.200 -0.071 0.000 2.052 405 E HA 0.215 4.565 4.350 -0.000 0.000 0.283 405 E C -0.830 175.600 176.600 -0.284 0.000 1.071 405 E CA -0.405 55.870 56.400 -0.207 0.000 0.851 405 E CB 1.686 31.267 29.700 -0.198 0.000 1.066 405 E HN 0.280 nan 8.360 nan 0.000 0.396 406 V N 5.738 125.478 119.914 -0.290 0.000 2.368 406 V HA 0.190 4.310 4.120 -0.000 0.000 0.266 406 V C -0.118 175.804 176.094 -0.285 0.000 1.045 406 V CA -0.149 62.053 62.300 -0.165 0.000 0.899 406 V CB -0.456 31.333 31.823 -0.056 0.000 1.006 406 V HN 0.466 nan 8.190 nan 0.000 0.470 407 F N 3.725 123.743 119.950 0.114 0.000 2.410 407 F HA 0.784 5.311 4.527 -0.000 0.000 0.324 407 F C 0.275 176.192 175.800 0.194 0.000 1.093 407 F CA -0.754 57.364 58.000 0.197 0.000 1.028 407 F CB 1.663 40.819 39.000 0.260 0.000 1.309 407 F HN 0.255 nan 8.300 nan 0.000 0.499 408 V N 1.148 121.315 119.914 0.422 0.000 2.852 408 V HA 0.433 4.553 4.120 -0.000 0.000 0.300 408 V C -1.871 174.380 176.094 0.261 0.000 1.205 408 V CA -0.423 62.046 62.300 0.283 0.000 0.940 408 V CB 1.843 33.794 31.823 0.214 0.000 1.047 408 V HN 0.911 nan 8.190 nan 0.000 0.429 409 D N 3.924 124.445 120.400 0.201 0.000 2.610 409 D HA 0.840 5.480 4.640 -0.000 0.000 0.271 409 D C -0.126 176.254 176.300 0.134 0.000 1.174 409 D CA 0.004 54.086 54.000 0.136 0.000 0.949 409 D CB 1.807 42.648 40.800 0.068 0.000 1.430 409 D HN 1.745 nan 8.370 nan 0.000 0.467 410 G N -1.718 107.147 108.800 0.109 0.000 3.421 410 G HA2 0.452 4.411 3.960 -0.000 0.000 0.686 410 G HA3 0.452 4.411 3.960 -0.000 0.000 0.686 410 G C 0.754 175.784 174.900 0.216 0.000 1.056 410 G CA 0.369 45.547 45.100 0.131 0.000 0.891 410 G HN 1.852 nan 8.290 nan 0.000 0.514 411 G N -0.750 108.165 108.800 0.192 0.000 2.155 411 G HA2 0.025 3.984 3.960 -0.000 0.000 0.257 411 G HA3 0.025 3.984 3.960 -0.000 0.000 0.257 411 G C 0.559 175.638 174.900 0.299 0.000 0.983 411 G CA 0.726 45.984 45.100 0.265 0.000 0.676 411 G HN 1.960 nan 8.290 nan 0.000 0.528 412 V N 1.312 121.289 119.914 0.105 0.000 2.389 412 V HA 0.474 4.594 4.120 -0.000 0.000 0.264 412 V C 1.203 177.202 176.094 -0.158 0.000 1.049 412 V CA -0.264 61.977 62.300 -0.099 0.000 0.932 412 V CB 1.223 32.964 31.823 -0.138 0.000 1.011 412 V HN 0.321 nan 8.190 nan 0.000 0.475 413 R N 3.456 123.864 120.500 -0.154 0.000 2.469 413 R HA 0.366 4.706 4.340 -0.000 0.000 0.250 413 R C 0.446 176.553 176.300 -0.322 0.000 0.909 413 R CA 0.002 55.917 56.100 -0.308 0.000 1.050 413 R CB 0.827 30.868 30.300 -0.432 0.000 1.256 413 R HN 0.506 nan 8.270 nan 0.000 0.550 414 R N -1.095 119.281 120.500 -0.206 0.000 2.837 414 R HA 0.376 4.716 4.340 -0.000 0.000 0.271 414 R C 0.830 177.031 176.300 -0.165 0.000 0.993 414 R CA -0.271 55.727 56.100 -0.170 0.000 0.931 414 R CB 1.477 31.738 30.300 -0.065 0.000 1.206 414 R HN 0.011 nan 8.270 nan 0.000 0.474 415 G N 0.105 108.830 108.800 -0.126 0.000 2.442 415 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.219 415 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.219 415 G C 1.205 176.087 174.900 -0.030 0.000 1.141 415 G CA 1.654 46.705 45.100 -0.082 0.000 0.763 415 G HN 0.690 nan 8.290 nan 0.000 0.554 416 T N -0.291 114.266 114.554 0.004 0.000 2.881 416 T HA -0.091 4.259 4.350 -0.000 0.000 0.270 416 T C 1.721 176.458 174.700 0.062 0.000 1.068 416 T CA 1.520 63.700 62.100 0.135 0.000 1.131 416 T CB -0.158 68.813 68.868 0.172 0.000 0.871 416 T HN 0.179 nan 8.240 nan 0.000 0.479 417 D N 1.288 121.599 120.400 -0.148 0.000 2.103 417 D HA -0.016 4.624 4.640 -0.000 0.000 0.199 417 D C 2.395 178.535 176.300 -0.267 0.000 0.978 417 D CA 0.742 54.468 54.000 -0.458 0.000 0.829 417 D CB -0.489 39.848 40.800 -0.771 0.000 0.981 417 D HN 0.292 nan 8.370 nan 0.000 0.464 418 V N 1.371 121.198 119.914 -0.145 0.000 2.407 418 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 418 V C 2.621 178.762 176.094 0.078 0.000 1.055 418 V CA 1.077 63.371 62.300 -0.009 0.000 1.049 418 V CB -0.487 31.343 31.823 0.011 0.000 0.662 418 V HN 0.186 nan 8.190 nan 0.000 0.455 419 L N -0.691 120.585 121.223 0.089 0.000 2.141 419 L HA -0.153 4.186 4.340 -0.000 0.000 0.209 419 L C 2.556 179.551 176.870 0.208 0.000 1.094 419 L CA 1.517 56.431 54.840 0.123 0.000 0.763 419 L CB -0.487 41.618 42.059 0.076 0.000 0.908 419 L HN 0.289 nan 8.230 nan 0.000 0.437 420 K N -0.012 120.549 120.400 0.268 0.000 2.062 420 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 420 K C 2.265 179.005 176.600 0.233 0.000 1.051 420 K CA 1.231 57.689 56.287 0.284 0.000 0.941 420 K CB -0.212 32.443 32.500 0.258 0.000 0.719 420 K HN 0.241 nan 8.250 nan 0.000 0.440 421 A N 1.302 124.275 122.820 0.255 0.000 1.898 421 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 421 A C 2.097 179.772 177.584 0.153 0.000 1.181 421 A CA 1.210 53.383 52.037 0.227 0.000 0.620 421 A CB -0.628 18.534 19.000 0.271 0.000 0.819 421 A HN 0.152 nan 8.150 nan 0.000 0.442 422 L N -0.915 120.393 121.223 0.140 0.000 2.141 422 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 422 L C 2.588 179.511 176.870 0.088 0.000 1.094 422 L CA 1.003 55.906 54.840 0.105 0.000 0.763 422 L CB -0.543 41.575 42.059 0.099 0.000 0.908 422 L HN 0.485 nan 8.230 nan 0.000 0.437 423 C N -0.401 118.965 119.300 0.109 0.000 2.435 423 C HA -0.085 4.375 4.460 -0.000 0.000 0.279 423 C C 2.622 177.663 174.990 0.086 0.000 1.321 423 C CA 0.341 59.419 59.018 0.099 0.000 1.752 423 C CB -0.628 27.196 27.740 0.139 0.000 1.959 423 C HN 0.438 nan 8.230 nan 0.000 0.500 424 L N 0.025 121.304 121.223 0.093 0.000 2.313 424 L HA 0.141 4.481 4.340 -0.000 0.000 0.214 424 L C 2.038 178.938 176.870 0.050 0.000 1.119 424 L CA 1.463 56.346 54.840 0.071 0.000 0.809 424 L CB -0.320 41.784 42.059 0.074 0.000 0.933 424 L HN 0.586 nan 8.230 nan 0.000 0.449 425 G N -1.271 107.557 108.800 0.047 0.000 2.425 425 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.177 425 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.177 425 G C 0.359 175.258 174.900 -0.001 0.000 0.999 425 G CA -0.217 44.896 45.100 0.020 0.000 0.723 425 G HN 0.346 nan 8.290 nan 0.000 0.491 426 A N 0.446 123.280 122.820 0.023 0.000 2.531 426 A HA 0.578 4.898 4.320 -0.000 0.000 0.236 426 A C 1.355 178.911 177.584 -0.047 0.000 1.062 426 A CA 1.524 53.559 52.037 -0.002 0.000 0.760 426 A CB 0.578 19.630 19.000 0.088 0.000 0.995 426 A HN 0.372 nan 8.150 nan 0.000 0.501 427 K N 1.325 121.598 120.400 -0.211 0.000 2.116 427 K HA 0.149 4.469 4.320 -0.000 0.000 0.203 427 K C 0.758 177.355 176.600 -0.006 0.000 1.052 427 K CA 1.524 57.675 56.287 -0.226 0.000 0.952 427 K CB -0.007 32.141 32.500 -0.587 0.000 0.729 427 K HN 0.992 nan 8.250 nan 0.000 0.446 428 G N -1.245 107.631 108.800 0.127 0.000 2.698 428 G HA2 0.506 4.465 3.960 -0.000 0.000 0.293 428 G HA3 0.506 4.465 3.960 -0.000 0.000 0.293 428 G C -1.832 173.404 174.900 0.560 0.000 1.437 428 G CA -0.678 44.704 45.100 0.469 0.000 0.852 428 G HN -0.076 nan 8.290 nan 0.000 0.499 429 V N 0.030 120.218 119.914 0.458 0.000 2.555 429 V HA 0.866 4.986 4.120 -0.000 0.000 0.302 429 V C 0.721 176.816 176.094 0.003 0.000 1.038 429 V CA -0.201 62.271 62.300 0.287 0.000 0.887 429 V CB 1.765 33.703 31.823 0.191 0.000 0.991 429 V HN 1.134 nan 8.190 nan 0.000 0.434 430 G N 3.407 112.056 108.800 -0.251 0.000 2.420 430 G HA2 0.733 4.693 3.960 -0.000 0.000 0.331 430 G HA3 0.733 4.693 3.960 -0.000 0.000 0.331 430 G C -1.516 173.208 174.900 -0.293 0.000 1.168 430 G CA -0.522 44.094 45.100 -0.806 0.000 0.936 430 G HN 0.461 nan 8.290 nan 0.000 0.479 431 L N 1.002 122.108 121.223 -0.195 0.000 2.362 431 L HA 0.729 5.068 4.340 -0.000 0.000 0.271 431 L C 1.083 177.949 176.870 -0.006 0.000 1.002 431 L CA -0.199 54.601 54.840 -0.067 0.000 0.818 431 L CB 2.259 44.267 42.059 -0.085 0.000 1.298 431 L HN 0.694 nan 8.230 nan 0.000 0.420 432 G N 0.362 109.115 108.800 -0.078 0.000 2.732 432 G HA2 0.077 4.037 3.960 -0.000 0.000 0.206 432 G HA3 0.077 4.037 3.960 -0.000 0.000 0.206 432 G C 1.332 176.106 174.900 -0.211 0.000 1.253 432 G CA -0.071 44.960 45.100 -0.115 0.000 0.796 432 G HN 0.480 nan 8.290 nan 0.000 0.616 433 R N 0.896 121.224 120.500 -0.287 0.000 2.091 433 R HA -0.052 4.288 4.340 -0.000 0.000 0.238 433 R C -0.275 175.710 176.300 -0.526 0.000 1.136 433 R CA 1.865 57.646 56.100 -0.531 0.000 0.959 433 R CB -0.830 29.216 30.300 -0.424 0.000 0.856 433 R HN 0.301 nan 8.270 nan 0.000 0.437 434 P HA -0.164 nan 4.420 nan 0.000 0.215 434 P C 0.715 177.801 177.300 -0.356 0.000 1.157 434 P CA 1.419 64.368 63.100 -0.252 0.000 0.874 434 P CB -0.022 31.405 31.700 -0.456 0.000 0.790 435 F N -1.604 118.224 119.950 -0.204 0.000 2.325 435 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 435 F C 2.324 177.967 175.800 -0.262 0.000 1.090 435 F CA 0.749 58.613 58.000 -0.227 0.000 1.392 435 F CB -1.198 37.696 39.000 -0.177 0.000 1.053 435 F HN -0.155 nan 8.300 nan 0.000 0.521 436 L N -1.323 119.779 121.223 -0.202 0.000 2.027 436 L HA -0.254 4.086 4.340 -0.000 0.000 0.206 436 L C 2.352 179.073 176.870 -0.248 0.000 1.074 436 L CA 1.456 56.076 54.840 -0.367 0.000 0.745 436 L CB -0.447 41.192 42.059 -0.699 0.000 0.898 436 L HN 0.089 nan 8.230 nan 0.000 0.433 437 Y N -0.382 119.868 120.300 -0.083 0.000 2.293 437 Y HA -0.159 4.391 4.550 -0.000 0.000 0.291 437 Y C 2.569 178.455 175.900 -0.023 0.000 1.137 437 Y CA 0.681 58.809 58.100 0.046 0.000 1.202 437 Y CB -1.132 37.426 38.460 0.164 0.000 0.990 437 Y HN 0.204 nan 8.280 nan 0.000 0.537 438 A N 0.245 122.986 122.820 -0.131 0.000 1.877 438 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 438 A C 2.163 179.651 177.584 -0.161 0.000 1.186 438 A CA 2.015 53.704 52.037 -0.581 0.000 0.620 438 A CB -0.964 17.428 19.000 -1.013 0.000 0.822 438 A HN 0.497 nan 8.150 nan 0.000 0.443 439 N N -0.093 118.559 118.700 -0.080 0.000 2.188 439 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 439 N C 1.565 177.102 175.510 0.045 0.000 1.018 439 N CA 1.595 54.639 53.050 -0.009 0.000 0.858 439 N CB -0.138 38.334 38.487 -0.025 0.000 0.989 439 N HN 0.316 nan 8.380 nan 0.000 0.426 440 S N -1.388 114.362 115.700 0.084 0.000 2.515 440 S HA 0.010 4.480 4.470 -0.000 0.000 0.231 440 S C 1.573 176.232 174.600 0.098 0.000 0.987 440 S CA 0.366 58.653 58.200 0.145 0.000 0.936 440 S CB -0.051 63.322 63.200 0.288 0.000 0.766 440 S HN 0.516 nan 8.310 nan 0.000 0.528 441 C N -1.113 118.235 119.300 0.080 0.000 2.378 441 C HA 0.316 4.775 4.460 -0.000 0.000 0.389 441 C C 1.380 176.210 174.990 -0.266 0.000 1.394 441 C CA -0.231 58.744 59.018 -0.071 0.000 2.275 441 C CB -0.676 27.101 27.740 0.061 0.000 2.567 441 C HN 0.621 nan 8.230 nan 0.000 0.556 442 Y N 1.083 121.418 120.300 0.059 0.000 2.500 442 Y HA 0.421 4.971 4.550 -0.000 0.000 0.246 442 Y C 1.634 177.547 175.900 0.022 0.000 1.146 442 Y CA 0.585 58.720 58.100 0.058 0.000 1.230 442 Y CB -0.372 38.156 38.460 0.113 0.000 1.214 442 Y HN 0.446 nan 8.280 nan 0.000 0.526 443 G N 1.901 110.768 108.800 0.111 0.000 2.564 443 G HA2 -0.410 3.549 3.960 -0.000 0.000 0.273 443 G HA3 -0.410 3.549 3.960 -0.000 0.000 0.273 443 G C 1.296 176.226 174.900 0.051 0.000 1.242 443 G CA 0.543 45.681 45.100 0.063 0.000 0.951 443 G HN 0.457 nan 8.290 nan 0.000 0.564 444 R N -0.068 120.453 120.500 0.035 0.000 2.119 444 R HA -0.186 4.154 4.340 -0.000 0.000 0.246 444 R C 1.956 178.275 176.300 0.031 0.000 1.146 444 R CA 2.252 58.363 56.100 0.019 0.000 0.962 444 R CB -0.721 29.587 30.300 0.013 0.000 0.863 444 R HN 0.482 nan 8.270 nan 0.000 0.442 445 N N 0.636 119.372 118.700 0.061 0.000 2.244 445 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 445 N C 1.923 177.477 175.510 0.073 0.000 1.016 445 N CA 1.474 54.566 53.050 0.070 0.000 0.866 445 N CB -0.504 38.038 38.487 0.092 0.000 0.980 445 N HN 0.523 nan 8.380 nan 0.000 0.430 446 G N 0.747 109.602 108.800 0.092 0.000 2.402 446 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 446 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 446 G C 1.664 176.494 174.900 -0.116 0.000 1.162 446 G CA 0.644 45.743 45.100 -0.001 0.000 0.777 446 G HN 0.181 nan 8.290 nan 0.000 0.539 447 V N 0.603 120.493 119.914 -0.040 0.000 2.343 447 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 447 V C 2.557 178.703 176.094 0.087 0.000 1.051 447 V CA 2.189 64.507 62.300 0.030 0.000 1.036 447 V CB -0.380 31.441 31.823 -0.003 0.000 0.654 447 V HN 0.512 nan 8.190 nan 0.000 0.451 448 E N 0.182 120.416 120.200 0.055 0.000 2.106 448 E HA -0.279 4.071 4.350 -0.000 0.000 0.192 448 E C 2.225 178.891 176.600 0.110 0.000 0.984 448 E CA 1.296 57.739 56.400 0.070 0.000 0.806 448 E CB 0.025 29.750 29.700 0.042 0.000 0.750 448 E HN 0.433 nan 8.360 nan 0.000 0.458 449 K N 0.891 121.359 120.400 0.114 0.000 2.026 449 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 449 K C 1.764 178.500 176.600 0.226 0.000 1.048 449 K CA 1.577 57.957 56.287 0.155 0.000 0.929 449 K CB -0.551 32.067 32.500 0.196 0.000 0.713 449 K HN 0.137 nan 8.250 nan 0.000 0.439 450 A N 0.653 123.629 122.820 0.259 0.000 1.902 450 A HA -0.103 4.216 4.320 -0.000 0.000 0.217 450 A C 2.293 180.033 177.584 0.259 0.000 1.181 450 A CA 1.717 53.910 52.037 0.259 0.000 0.623 450 A CB -0.666 18.338 19.000 0.007 0.000 0.818 450 A HN 0.360 nan 8.150 nan 0.000 0.443 451 I N -0.495 120.301 120.570 0.378 0.000 2.142 451 I HA -0.277 3.892 4.170 -0.000 0.000 0.240 451 I C 2.553 178.861 176.117 0.319 0.000 1.078 451 I CA 1.745 63.317 61.300 0.453 0.000 1.343 451 I CB -0.531 37.644 38.000 0.291 0.000 1.046 451 I HN 0.441 nan 8.210 nan 0.000 0.405 452 E N 0.949 121.264 120.200 0.192 0.000 2.058 452 E HA -0.234 4.115 4.350 -0.000 0.000 0.194 452 E C 2.282 178.943 176.600 0.102 0.000 0.997 452 E CA 1.461 57.938 56.400 0.128 0.000 0.801 452 E CB -0.147 29.604 29.700 0.084 0.000 0.746 452 E HN 0.465 nan 8.360 nan 0.000 0.450 453 I N 0.669 121.287 120.570 0.081 0.000 2.091 453 I HA -0.297 3.873 4.170 -0.000 0.000 0.239 453 I C 2.529 178.635 176.117 -0.017 0.000 1.061 453 I CA 0.879 62.190 61.300 0.017 0.000 1.317 453 I CB -0.260 37.739 38.000 -0.002 0.000 1.031 453 I HN 0.152 nan 8.210 nan 0.000 0.401 454 L N 0.887 122.075 121.223 -0.059 0.000 2.131 454 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 454 L C 2.598 179.464 176.870 -0.007 0.000 1.092 454 L CA 1.690 56.415 54.840 -0.192 0.000 0.759 454 L CB -0.836 40.863 42.059 -0.600 0.000 0.903 454 L HN 0.145 nan 8.230 nan 0.000 0.435 455 R N -0.441 120.173 120.500 0.191 0.000 2.075 455 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 455 R C 1.642 178.012 176.300 0.118 0.000 1.126 455 R CA 1.825 58.078 56.100 0.256 0.000 0.963 455 R CB -0.401 30.043 30.300 0.241 0.000 0.858 455 R HN 0.397 nan 8.270 nan 0.000 0.435 456 D N 0.604 121.046 120.400 0.069 0.000 2.178 456 D HA -0.110 4.530 4.640 -0.000 0.000 0.202 456 D C 1.764 178.073 176.300 0.015 0.000 0.974 456 D CA 0.990 55.011 54.000 0.035 0.000 0.841 456 D CB -0.081 40.731 40.800 0.020 0.000 0.953 456 D HN 0.435 nan 8.370 nan 0.000 0.478 457 E N 0.231 120.431 120.200 -0.001 0.000 2.106 457 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 457 E C 2.295 178.888 176.600 -0.011 0.000 0.984 457 E CA 0.430 56.818 56.400 -0.020 0.000 0.806 457 E CB 0.065 29.733 29.700 -0.054 0.000 0.750 457 E HN 0.335 nan 8.360 nan 0.000 0.458 458 I N 1.181 121.758 120.570 0.013 0.000 2.315 458 I HA -0.222 3.947 4.170 -0.000 0.000 0.248 458 I C 2.274 178.399 176.117 0.015 0.000 1.117 458 I CA 1.031 62.347 61.300 0.027 0.000 1.404 458 I CB -0.246 37.809 38.000 0.092 0.000 1.071 458 I HN 0.090 nan 8.210 nan 0.000 0.419 459 E N 0.888 121.103 120.200 0.024 0.000 2.007 459 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 459 E C 2.354 178.949 176.600 -0.009 0.000 0.999 459 E CA 1.413 57.820 56.400 0.012 0.000 0.811 459 E CB -0.151 29.562 29.700 0.021 0.000 0.762 459 E HN 0.395 nan 8.360 nan 0.000 0.450 460 M N 0.655 120.250 119.600 -0.010 0.000 2.073 460 M HA -0.202 4.278 4.480 -0.000 0.000 0.258 460 M C 2.506 178.784 176.300 -0.038 0.000 1.070 460 M CA 1.372 56.661 55.300 -0.019 0.000 1.103 460 M CB -0.390 32.202 32.600 -0.013 0.000 1.321 460 M HN -0.011 nan 8.290 nan 0.000 0.405 461 S N 0.009 115.680 115.700 -0.048 0.000 2.423 461 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 461 S C 1.804 176.319 174.600 -0.142 0.000 1.014 461 S CA 0.985 59.130 58.200 -0.091 0.000 0.965 461 S CB -0.196 62.955 63.200 -0.083 0.000 0.785 461 S HN 0.401 nan 8.310 nan 0.000 0.495 462 M N 0.806 120.346 119.600 -0.100 0.000 2.132 462 M HA -0.090 4.390 4.480 -0.000 0.000 0.263 462 M C 2.325 178.573 176.300 -0.087 0.000 1.065 462 M CA 1.315 56.554 55.300 -0.101 0.000 1.122 462 M CB -0.181 32.388 32.600 -0.052 0.000 1.365 462 M HN 0.203 nan 8.290 nan 0.000 0.411 463 R N -0.055 120.410 120.500 -0.058 0.000 2.083 463 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 463 R C 1.922 178.190 176.300 -0.054 0.000 1.137 463 R CA 1.210 57.283 56.100 -0.044 0.000 0.951 463 R CB -0.601 29.682 30.300 -0.028 0.000 0.851 463 R HN 0.261 nan 8.270 nan 0.000 0.434 464 L N 0.661 121.844 121.223 -0.066 0.000 2.265 464 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 464 L C 2.097 178.910 176.870 -0.095 0.000 1.117 464 L CA 1.391 56.192 54.840 -0.066 0.000 0.782 464 L CB -0.569 41.455 42.059 -0.059 0.000 0.914 464 L HN 0.217 nan 8.230 nan 0.000 0.441 465 L N -1.101 120.032 121.223 -0.150 0.000 2.341 465 L HA 0.117 4.457 4.340 -0.000 0.000 0.214 465 L C 1.264 178.077 176.870 -0.096 0.000 1.115 465 L CA 0.742 55.473 54.840 -0.181 0.000 0.820 465 L CB -0.156 41.725 42.059 -0.297 0.000 0.944 465 L HN 0.513 nan 8.230 nan 0.000 0.452 466 G N 0.660 109.417 108.800 -0.071 0.000 2.164 466 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.212 466 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.212 466 G C -0.123 174.755 174.900 -0.036 0.000 1.031 466 G CA 0.074 45.149 45.100 -0.042 0.000 0.730 466 G HN 0.250 nan 8.290 nan 0.000 0.501 467 V N -3.174 116.714 119.914 -0.044 0.000 2.962 467 V HA 0.952 5.072 4.120 -0.000 0.000 0.313 467 V C 0.687 176.767 176.094 -0.023 0.000 1.099 467 V CA 0.312 62.594 62.300 -0.030 0.000 0.971 467 V CB 1.779 33.582 31.823 -0.034 0.000 1.028 467 V HN 0.980 nan 8.190 nan 0.000 0.430 468 T N -1.883 112.664 114.554 -0.011 0.000 3.040 468 T HA 0.440 4.789 4.350 -0.000 0.000 0.266 468 T C 0.497 175.200 174.700 0.004 0.000 1.005 468 T CA 0.484 62.581 62.100 -0.004 0.000 0.906 468 T CB -0.339 68.528 68.868 -0.001 0.000 1.082 468 T HN 1.602 nan 8.240 nan 0.000 0.531 469 S N -0.121 115.582 115.700 0.005 0.000 2.596 469 S HA 0.607 5.077 4.470 -0.000 0.000 0.270 469 S C 0.428 175.037 174.600 0.015 0.000 1.155 469 S CA -0.958 57.250 58.200 0.015 0.000 0.827 469 S CB 0.904 64.115 63.200 0.019 0.000 1.130 469 S HN -0.110 nan 8.310 nan 0.000 0.467 470 I N 1.239 121.823 120.570 0.024 0.000 2.286 470 I HA -0.078 4.092 4.170 -0.000 0.000 0.248 470 I C 2.813 178.946 176.117 0.026 0.000 1.115 470 I CA 1.893 63.210 61.300 0.028 0.000 1.392 470 I CB -2.005 36.016 38.000 0.035 0.000 1.065 470 I HN 0.902 nan 8.210 nan 0.000 0.418 471 A N 0.457 123.292 122.820 0.025 0.000 1.969 471 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 471 A C 2.137 179.731 177.584 0.018 0.000 1.169 471 A CA 1.225 53.276 52.037 0.022 0.000 0.635 471 A CB -0.575 18.439 19.000 0.023 0.000 0.810 471 A HN 0.476 nan 8.150 nan 0.000 0.445 472 E N -0.474 119.735 120.200 0.014 0.000 2.418 472 E HA 0.043 4.393 4.350 -0.000 0.000 0.197 472 E C -0.326 176.279 176.600 0.008 0.000 1.026 472 E CA -0.167 56.238 56.400 0.009 0.000 0.862 472 E CB -0.163 29.539 29.700 0.003 0.000 0.799 472 E HN 0.541 nan 8.360 nan 0.000 0.518 473 L N 2.481 123.711 121.223 0.012 0.000 2.433 473 L HA 0.118 4.457 4.340 -0.000 0.000 0.284 473 L C 0.227 177.115 176.870 0.029 0.000 1.120 473 L CA 0.361 55.211 54.840 0.016 0.000 0.879 473 L CB 0.134 42.207 42.059 0.023 0.000 1.232 473 L HN -0.082 nan 8.230 nan 0.000 0.454 474 K N 4.573 124.992 120.400 0.032 0.000 2.395 474 K HA 0.433 4.753 4.320 -0.000 0.000 0.245 474 K C -1.753 174.880 176.600 0.055 0.000 1.017 474 K CA -1.671 54.639 56.287 0.039 0.000 0.852 474 K CB 1.999 34.517 32.500 0.029 0.000 1.311 474 K HN 0.076 nan 8.250 nan 0.000 0.452 475 P HA -0.202 nan 4.420 nan 0.000 0.223 475 P C 0.554 177.897 177.300 0.072 0.000 1.151 475 P CA 1.387 64.529 63.100 0.070 0.000 0.787 475 P CB 0.088 31.822 31.700 0.056 0.000 0.788 476 D N 0.127 120.560 120.400 0.056 0.000 2.354 476 D HA -0.140 4.500 4.640 -0.000 0.000 0.216 476 D C 1.244 177.584 176.300 0.067 0.000 0.970 476 D CA 0.618 54.650 54.000 0.053 0.000 0.905 476 D CB -0.344 40.479 40.800 0.038 0.000 0.903 476 D HN 0.132 nan 8.370 nan 0.000 0.508 477 L N 0.248 121.518 121.223 0.079 0.000 2.592 477 L HA 0.285 4.625 4.340 -0.000 0.000 0.227 477 L C 0.514 177.499 176.870 0.192 0.000 1.127 477 L CA 0.258 55.157 54.840 0.098 0.000 0.884 477 L CB -0.027 42.062 42.059 0.050 0.000 1.065 477 L HN 0.067 nan 8.230 nan 0.000 0.457 478 L N -0.873 120.454 121.223 0.173 0.000 2.346 478 L HA 0.394 4.734 4.340 -0.000 0.000 0.274 478 L C -0.640 176.311 176.870 0.134 0.000 1.007 478 L CA -0.771 54.185 54.840 0.194 0.000 0.818 478 L CB 2.008 44.163 42.059 0.160 0.000 1.284 478 L HN -0.145 nan 8.230 nan 0.000 0.424 479 D N 2.699 123.179 120.400 0.133 0.000 2.443 479 D HA 0.312 4.951 4.640 -0.000 0.000 0.221 479 D C 0.097 176.446 176.300 0.081 0.000 1.097 479 D CA -0.179 53.881 54.000 0.100 0.000 0.865 479 D CB 0.805 41.673 40.800 0.113 0.000 1.034 479 D HN 0.368 nan 8.370 nan 0.000 0.511 480 L N 2.816 124.075 121.223 0.059 0.000 2.791 480 L HA 0.116 4.455 4.340 -0.000 0.000 0.239 480 L C 1.900 178.787 176.870 0.030 0.000 1.203 480 L CA -0.113 54.754 54.840 0.045 0.000 1.002 480 L CB -0.098 41.986 42.059 0.041 0.000 1.295 480 L HN 0.369 nan 8.230 nan 0.000 0.504 481 S N -1.658 114.056 115.700 0.023 0.000 2.447 481 S HA -0.114 4.356 4.470 -0.000 0.000 0.233 481 S C 1.538 176.138 174.600 -0.000 0.000 1.006 481 S CA 1.129 59.333 58.200 0.007 0.000 0.957 481 S CB -0.463 62.734 63.200 -0.004 0.000 0.773 481 S HN 0.518 nan 8.310 nan 0.000 0.507 482 T N -1.449 113.108 114.554 0.005 0.000 3.252 482 T HA 0.383 4.733 4.350 -0.000 0.000 0.286 482 T C 1.097 175.808 174.700 0.018 0.000 1.013 482 T CA -0.501 61.600 62.100 0.002 0.000 0.914 482 T CB 0.115 68.973 68.868 -0.017 0.000 1.131 482 T HN 0.210 nan 8.240 nan 0.000 0.529 483 L N 0.785 122.020 121.223 0.019 0.000 2.191 483 L HA 0.103 4.442 4.340 -0.000 0.000 0.212 483 L C 1.046 177.919 176.870 0.006 0.000 1.103 483 L CA 1.584 56.433 54.840 0.014 0.000 0.769 483 L CB -0.298 41.769 42.059 0.012 0.000 0.908 483 L HN 0.191 nan 8.230 nan 0.000 0.438 484 K N 0.117 120.522 120.400 0.007 0.000 2.498 484 K HA 0.259 4.578 4.320 -0.000 0.000 0.207 484 K C 0.544 177.149 176.600 0.008 0.000 1.033 484 K CA 0.246 56.537 56.287 0.006 0.000 1.138 484 K CB 0.583 33.087 32.500 0.007 0.000 0.860 484 K HN 0.166 nan 8.250 nan 0.000 0.490 485 A N 1.927 124.752 122.820 0.009 0.000 3.135 485 A HA 0.091 4.411 4.320 -0.000 0.000 0.253 485 A C 0.323 177.914 177.584 0.013 0.000 1.638 485 A CA -0.192 51.850 52.037 0.009 0.000 1.295 485 A CB -0.530 18.473 19.000 0.006 0.000 1.106 485 A HN 0.111 nan 8.150 nan 0.000 0.648 486 R N 1.874 122.382 120.500 0.014 0.000 2.296 486 R HA 0.229 4.568 4.340 -0.000 0.000 0.327 486 R C -0.244 176.071 176.300 0.025 0.000 1.137 486 R CA 0.321 56.432 56.100 0.019 0.000 1.020 486 R CB 0.087 30.400 30.300 0.023 0.000 1.110 486 R HN 0.560 nan 8.270 nan 0.000 0.499 487 T N -0.867 113.701 114.554 0.023 0.000 2.936 487 T HA 0.522 4.872 4.350 -0.000 0.000 0.282 487 T C -0.099 174.619 174.700 0.031 0.000 1.003 487 T CA -0.726 61.388 62.100 0.022 0.000 1.005 487 T CB 2.091 70.967 68.868 0.014 0.000 1.097 487 T HN 0.151 nan 8.240 nan 0.000 0.532 488 V N 1.297 121.227 119.914 0.028 0.000 2.595 488 V HA 0.540 4.660 4.120 -0.000 0.000 0.269 488 V C 0.892 176.997 176.094 0.019 0.000 0.982 488 V CA -0.853 61.466 62.300 0.032 0.000 0.873 488 V CB 0.893 32.741 31.823 0.042 0.000 1.051 488 V HN 1.336 nan 8.190 nan 0.000 0.466 489 G N 2.199 111.008 108.800 0.015 0.000 2.716 489 G HA2 0.397 4.357 3.960 -0.000 0.000 0.251 489 G HA3 0.397 4.357 3.960 -0.000 0.000 0.251 489 G C 0.225 175.128 174.900 0.005 0.000 1.224 489 G CA 0.272 45.376 45.100 0.006 0.000 0.891 489 G HN 1.115 nan 8.290 nan 0.000 0.561 490 V N -0.146 119.767 119.914 -0.003 0.000 2.732 490 V HA 0.498 4.618 4.120 -0.000 0.000 0.297 490 V C -1.788 174.305 176.094 -0.001 0.000 1.060 490 V CA -1.635 60.663 62.300 -0.004 0.000 1.038 490 V CB 0.486 32.301 31.823 -0.013 0.000 1.003 490 V HN 0.609 nan 8.190 nan 0.000 0.481 491 P HA 0.056 nan 4.420 nan 0.000 0.264 491 P C -0.347 176.957 177.300 0.007 0.000 1.173 491 P CA 0.444 63.549 63.100 0.009 0.000 0.761 491 P CB 0.033 31.739 31.700 0.010 0.000 0.794 492 N N 2.010 120.719 118.700 0.015 0.000 2.441 492 N HA -0.057 4.683 4.740 -0.000 0.000 0.251 492 N C -0.235 175.291 175.510 0.027 0.000 1.242 492 N CA 0.181 53.243 53.050 0.021 0.000 0.898 492 N CB 0.253 38.759 38.487 0.032 0.000 1.100 492 N HN 0.258 nan 8.380 nan 0.000 0.443 493 D N 3.380 123.800 120.400 0.034 0.000 2.453 493 D HA -0.000 4.640 4.640 -0.000 0.000 0.223 493 D C 1.331 177.687 176.300 0.094 0.000 1.183 493 D CA -0.267 53.765 54.000 0.053 0.000 0.933 493 D CB 0.383 41.206 40.800 0.039 0.000 1.038 493 D HN 0.473 nan 8.370 nan 0.000 0.513 494 V N 4.185 124.141 119.914 0.071 0.000 2.407 494 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 494 V C 1.909 178.051 176.094 0.080 0.000 1.055 494 V CA 1.306 63.648 62.300 0.070 0.000 1.049 494 V CB -0.404 31.448 31.823 0.049 0.000 0.662 494 V HN 0.528 nan 8.190 nan 0.000 0.455 495 L N -1.344 119.931 121.223 0.086 0.000 2.072 495 L HA -0.061 4.279 4.340 -0.000 0.000 0.205 495 L C 2.615 179.544 176.870 0.098 0.000 1.079 495 L CA 2.253 57.140 54.840 0.079 0.000 0.752 495 L CB -0.809 41.293 42.059 0.072 0.000 0.906 495 L HN 0.482 nan 8.230 nan 0.000 0.436 496 Y N 1.450 121.767 120.300 0.028 0.000 2.181 496 Y HA -0.259 4.291 4.550 -0.000 0.000 0.288 496 Y C 2.115 178.051 175.900 0.060 0.000 1.146 496 Y CA 2.127 60.246 58.100 0.032 0.000 1.164 496 Y CB -0.263 38.198 38.460 0.002 0.000 0.982 496 Y HN 0.229 nan 8.280 nan 0.000 0.515 497 N N -0.599 118.223 118.700 0.204 0.000 2.446 497 N HA -0.068 4.672 4.740 -0.000 0.000 0.179 497 N C 1.506 177.084 175.510 0.114 0.000 1.054 497 N CA 0.672 53.819 53.050 0.162 0.000 0.905 497 N CB 0.000 38.593 38.487 0.177 0.000 0.973 497 N HN 0.340 nan 8.380 nan 0.000 0.448 498 E N 0.874 121.116 120.200 0.070 0.000 2.051 498 E HA -0.025 4.324 4.350 -0.000 0.000 0.189 498 E C 1.762 178.371 176.600 0.014 0.000 0.979 498 E CA 0.609 57.034 56.400 0.043 0.000 0.803 498 E CB -0.366 29.354 29.700 0.034 0.000 0.761 498 E HN 0.060 nan 8.360 nan 0.000 0.451 499 V N 0.029 119.937 119.914 -0.010 0.000 2.667 499 V HA -0.081 4.039 4.120 -0.000 0.000 0.252 499 V C 0.389 176.450 176.094 -0.056 0.000 1.065 499 V CA 1.005 63.280 62.300 -0.041 0.000 1.083 499 V CB -0.488 31.302 31.823 -0.054 0.000 0.692 499 V HN 0.414 nan 8.190 nan 0.000 0.468 500 Y N 2.546 122.730 120.300 -0.193 0.000 2.526 500 Y HA 0.243 4.793 4.550 -0.000 0.000 0.330 500 Y C 0.372 176.215 175.900 -0.096 0.000 1.156 500 Y CA -0.269 57.717 58.100 -0.191 0.000 1.419 500 Y CB 0.236 38.547 38.460 -0.250 0.000 1.250 500 Y HN 0.372 nan 8.280 nan 0.000 0.540 501 E N 4.663 124.363 120.200 -0.833 0.000 2.133 501 E HA 0.383 4.733 4.350 -0.000 0.000 0.274 501 E C -0.074 175.900 176.600 -1.043 0.000 0.930 501 E CA -0.667 55.333 56.400 -0.667 0.000 0.770 501 E CB 1.241 30.726 29.700 -0.359 0.000 1.104 501 E HN 0.914 nan 8.360 nan 0.000 0.403 502 G N 3.596 111.997 108.800 -0.665 0.000 2.562 502 G HA2 0.336 4.296 3.960 -0.000 0.000 0.275 502 G HA3 0.336 4.296 3.960 -0.000 0.000 0.275 502 G C -1.977 172.824 174.900 -0.165 0.000 1.196 502 G CA -0.850 44.038 45.100 -0.354 0.000 0.908 502 G HN 0.309 nan 8.290 nan 0.000 0.524 503 P HA 0.280 nan 4.420 nan 0.000 0.271 503 P C -0.036 177.246 177.300 -0.029 0.000 1.238 503 P CA 0.056 63.142 63.100 -0.023 0.000 0.794 503 P CB 0.559 32.271 31.700 0.020 0.000 0.959 504 T N -2.101 112.437 114.554 -0.027 0.000 2.900 504 T HA 0.599 4.949 4.350 -0.000 0.000 0.303 504 T C -0.411 174.274 174.700 -0.026 0.000 1.142 504 T CA -0.988 61.096 62.100 -0.027 0.000 1.007 504 T CB 0.566 69.414 68.868 -0.033 0.000 1.156 504 T HN 0.100 nan 8.240 nan 0.000 0.490 505 L N 1.705 122.912 121.223 -0.027 0.000 2.397 505 L HA 0.382 4.722 4.340 -0.000 0.000 0.271 505 L C 0.788 177.622 176.870 -0.059 0.000 1.148 505 L CA -0.739 54.077 54.840 -0.041 0.000 0.825 505 L CB 0.468 42.505 42.059 -0.037 0.000 1.117 505 L HN 0.745 nan 8.230 nan 0.000 0.456 506 T N 2.457 116.962 114.554 -0.082 0.000 2.784 506 T HA 0.081 4.431 4.350 -0.000 0.000 0.291 506 T C 0.256 174.861 174.700 -0.158 0.000 0.942 506 T CA -0.373 61.666 62.100 -0.101 0.000 1.161 506 T CB -0.181 68.625 68.868 -0.104 0.000 0.885 506 T HN 0.613 nan 8.240 nan 0.000 0.534 507 E N 3.086 123.222 120.200 -0.106 0.000 2.369 507 E HA 0.298 4.648 4.350 -0.000 0.000 0.255 507 E C -0.588 175.940 176.600 -0.120 0.000 1.172 507 E CA -0.709 55.641 56.400 -0.084 0.000 0.932 507 E CB 0.477 30.190 29.700 0.022 0.000 1.040 507 E HN 0.389 nan 8.360 nan 0.000 0.454 508 F N 0.334 120.280 119.950 -0.006 0.000 2.403 508 F HA 0.135 4.662 4.527 -0.000 0.000 0.320 508 F C 1.020 176.816 175.800 -0.006 0.000 1.176 508 F CA -0.283 57.714 58.000 -0.005 0.000 1.206 508 F CB 0.577 39.574 39.000 -0.005 0.000 1.235 508 F HN 0.473 nan 8.300 nan 0.000 0.565 509 E N 0.770 121.096 120.200 0.210 0.000 2.360 509 E HA 0.018 4.368 4.350 -0.000 0.000 0.269 509 E C 0.397 177.056 176.600 0.099 0.000 1.022 509 E CA -0.007 56.460 56.400 0.111 0.000 0.887 509 E CB 0.629 30.378 29.700 0.083 0.000 0.990 509 E HN 0.504 nan 8.360 nan 0.000 0.426 510 D N 2.519 122.956 120.400 0.062 0.000 2.117 510 D HA -0.026 4.614 4.640 -0.000 0.000 0.198 510 D C 0.296 176.611 176.300 0.025 0.000 0.982 510 D CA 1.213 55.237 54.000 0.040 0.000 0.828 510 D CB 0.106 40.923 40.800 0.027 0.000 0.967 510 D HN 0.327 nan 8.370 nan 0.000 0.464 511 A N 0.000 122.835 122.820 0.025 0.000 2.254 511 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 511 A CA 0.000 52.046 52.037 0.016 0.000 0.836 511 A CB 0.000 19.005 19.000 0.009 0.000 0.831 511 A HN 0.000 nan 8.150 nan 0.000 0.486