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 2izw_1_A DATA FIRST_RESID 58 DATA SEQUENCE QYGDITPAKN SGSLVRVTSS ATAGTEVSGT VLFNVRNATE LPWLSGQGSR DATA SEQUENCE YSKYRVRYAH FTWEPIVGSN TNGEVAMAML YDVADVTSIT IERLMQTRGG DATA SEQUENCE TWGPIWSPTR KRLSYDPEHA SLPWYLSGVS SGAAAGNIQT PFQIAWAAQS DATA SEQUENCE SLVSTTLGRI MAEYLVELTD PVDVTINQ 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 58 Q HA 0.000 nan 4.340 nan 0.000 0.214 58 Q C 0.000 176.101 176.000 0.169 0.000 1.003 58 Q CA 0.000 55.868 55.803 0.109 0.000 1.022 58 Q CB 0.000 28.783 28.738 0.075 0.000 1.108 59 Y N 2.081 122.403 120.300 0.035 0.000 2.480 59 Y HA 0.406 4.956 4.550 -0.000 0.000 0.338 59 Y C 1.282 177.209 175.900 0.044 0.000 1.220 59 Y CA 2.037 60.162 58.100 0.041 0.000 1.430 59 Y CB 1.041 39.524 38.460 0.038 0.000 1.311 59 Y HN 0.863 nan 8.280 nan 0.000 0.575 60 G N 3.902 112.434 108.800 -0.447 0.000 2.205 60 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.261 60 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.261 60 G C 0.848 175.675 174.900 -0.123 0.000 0.980 60 G CA 0.592 45.442 45.100 -0.416 0.000 0.632 60 G HN 0.620 nan 8.290 nan 0.000 0.533 61 D N 0.031 120.409 120.400 -0.036 0.000 2.312 61 D HA 0.219 4.859 4.640 -0.000 0.000 0.211 61 D C 1.074 177.368 176.300 -0.010 0.000 0.964 61 D CA 0.805 54.801 54.000 -0.007 0.000 0.877 61 D CB 0.242 41.049 40.800 0.011 0.000 0.924 61 D HN 0.534 nan 8.370 nan 0.000 0.515 62 I N 0.273 120.852 120.570 0.014 0.000 2.500 62 I HA 0.148 4.318 4.170 -0.000 0.000 0.286 62 I C -0.678 175.450 176.117 0.018 0.000 1.063 62 I CA -0.344 60.983 61.300 0.045 0.000 1.062 62 I CB 2.259 40.359 38.000 0.167 0.000 1.223 62 I HN -0.337 nan 8.210 nan 0.000 0.435 63 T N 7.525 122.039 114.554 -0.066 0.000 2.771 63 T HA 0.423 4.772 4.350 -0.000 0.000 0.281 63 T C -2.591 172.098 174.700 -0.019 0.000 0.982 63 T CA -1.335 60.718 62.100 -0.078 0.000 0.978 63 T CB 1.565 70.317 68.868 -0.194 0.000 0.930 63 T HN 0.333 nan 8.240 nan 0.000 0.447 64 P HA 0.532 nan 4.420 nan 0.000 0.296 64 P C -1.582 175.789 177.300 0.118 0.000 1.306 64 P CA -0.755 62.403 63.100 0.097 0.000 0.818 64 P CB 1.180 32.951 31.700 0.118 0.000 0.969 65 A N 3.993 126.908 122.820 0.160 0.000 2.328 65 A HA 0.422 4.742 4.320 -0.000 0.000 0.318 65 A C -0.047 177.701 177.584 0.274 0.000 1.347 65 A CA -0.682 51.522 52.037 0.278 0.000 0.842 65 A CB 0.396 19.582 19.000 0.311 0.000 1.148 65 A HN 0.488 nan 8.150 nan 0.000 0.499 66 K N 2.949 123.434 120.400 0.142 0.000 2.265 66 K HA 0.512 4.832 4.320 -0.000 0.000 0.267 66 K C -0.901 175.511 176.600 -0.312 0.000 0.994 66 K CA -0.399 55.839 56.287 -0.081 0.000 0.860 66 K CB 0.657 33.136 32.500 -0.035 0.000 1.099 66 K HN 0.776 nan 8.250 nan 0.000 0.448 67 N N 0.833 119.087 118.700 -0.743 0.000 3.441 67 N HA 0.308 5.048 4.740 -0.000 0.000 0.313 67 N C -1.739 173.129 175.510 -1.071 0.000 1.526 67 N CA -0.229 52.293 53.050 -0.880 0.000 0.871 67 N CB 1.459 39.267 38.487 -1.132 0.000 1.779 67 N HN 0.617 nan 8.380 nan 0.000 0.529 68 S N -1.294 114.013 115.700 -0.654 0.000 2.903 68 S HA 0.989 5.459 4.470 -0.000 0.000 0.314 68 S C -0.081 174.483 174.600 -0.060 0.000 1.177 68 S CA -0.045 57.965 58.200 -0.317 0.000 0.859 68 S CB 1.331 64.407 63.200 -0.206 0.000 1.265 68 S HN 1.266 nan 8.310 nan 0.000 0.584 69 G N -0.090 108.729 108.800 0.031 0.000 2.350 69 G HA2 0.395 4.355 3.960 -0.000 0.000 0.304 69 G HA3 0.395 4.355 3.960 -0.000 0.000 0.304 69 G C -1.199 173.752 174.900 0.085 0.000 1.421 69 G CA -0.183 44.956 45.100 0.064 0.000 0.934 69 G HN 1.226 nan 8.290 nan 0.000 0.632 70 S N -0.561 115.171 115.700 0.054 0.000 2.475 70 S HA 0.576 5.046 4.470 -0.000 0.000 0.281 70 S C 1.428 176.065 174.600 0.062 0.000 1.198 70 S CA -0.645 57.578 58.200 0.038 0.000 1.063 70 S CB 0.697 63.894 63.200 -0.005 0.000 0.972 70 S HN 0.553 nan 8.310 nan 0.000 0.486 71 L N 4.628 125.900 121.223 0.082 0.000 2.062 71 L HA 0.314 4.654 4.340 -0.000 0.000 0.202 71 L C 0.138 177.024 176.870 0.026 0.000 1.079 71 L CA 0.538 55.425 54.840 0.079 0.000 0.755 71 L CB -0.092 42.045 42.059 0.132 0.000 0.913 71 L HN 0.421 nan 8.230 nan 0.000 0.445 72 V N -1.054 118.852 119.914 -0.014 0.000 3.078 72 V HA 0.385 4.505 4.120 -0.000 0.000 0.311 72 V C -0.763 175.269 176.094 -0.103 0.000 1.138 72 V CA -0.765 61.501 62.300 -0.058 0.000 1.007 72 V CB 2.597 34.361 31.823 -0.099 0.000 1.045 72 V HN 0.154 nan 8.190 nan 0.000 0.432 73 R N 1.285 121.733 120.500 -0.085 0.000 2.310 73 R HA 0.697 5.037 4.340 -0.000 0.000 0.324 73 R C -1.424 174.827 176.300 -0.081 0.000 0.955 73 R CA -0.351 55.702 56.100 -0.079 0.000 0.830 73 R CB 1.740 32.016 30.300 -0.040 0.000 1.154 73 R HN 0.543 nan 8.270 nan 0.000 0.458 74 V N 3.892 123.763 119.914 -0.072 0.000 2.432 74 V HA 0.280 4.400 4.120 -0.000 0.000 0.275 74 V C 0.049 176.189 176.094 0.076 0.000 1.043 74 V CA -0.202 62.056 62.300 -0.071 0.000 0.925 74 V CB 1.638 33.368 31.823 -0.156 0.000 0.985 74 V HN 0.771 nan 8.190 nan 0.000 0.466 75 T N 3.674 118.286 114.554 0.098 0.000 2.823 75 T HA 0.297 4.647 4.350 -0.000 0.000 0.279 75 T C 0.254 175.031 174.700 0.128 0.000 0.998 75 T CA -0.186 61.979 62.100 0.108 0.000 0.994 75 T CB 1.582 70.502 68.868 0.088 0.000 0.960 75 T HN 0.708 nan 8.240 nan 0.000 0.448 76 S N 2.022 117.790 115.700 0.112 0.000 2.549 76 S HA 0.103 4.573 4.470 -0.000 0.000 0.278 76 S C 0.716 175.371 174.600 0.091 0.000 1.344 76 S CA -0.185 58.076 58.200 0.102 0.000 1.025 76 S CB 0.321 63.574 63.200 0.087 0.000 0.851 76 S HN 0.740 nan 8.310 nan 0.000 0.530 77 S N 1.687 117.435 115.700 0.080 0.000 2.603 77 S HA 0.507 4.977 4.470 -0.000 0.000 0.268 77 S C 1.259 175.890 174.600 0.052 0.000 1.317 77 S CA -0.206 58.033 58.200 0.065 0.000 1.012 77 S CB 0.819 64.051 63.200 0.053 0.000 0.926 77 S HN 0.909 nan 8.310 nan 0.000 0.539 78 A N 2.912 125.758 122.820 0.043 0.000 1.972 78 A HA 0.087 4.407 4.320 -0.000 0.000 0.219 78 A C 1.098 178.701 177.584 0.031 0.000 1.169 78 A CA 1.291 53.349 52.037 0.035 0.000 0.635 78 A CB -0.803 18.215 19.000 0.030 0.000 0.810 78 A HN 0.747 nan 8.150 nan 0.000 0.446 79 T N 1.373 115.944 114.554 0.029 0.000 2.753 79 T HA 0.565 4.915 4.350 -0.000 0.000 0.297 79 T C 0.191 174.908 174.700 0.028 0.000 0.981 79 T CA 0.059 62.174 62.100 0.025 0.000 0.956 79 T CB 1.111 69.991 68.868 0.019 0.000 0.936 79 T HN 0.558 nan 8.240 nan 0.000 0.463 80 A N 2.502 125.340 122.820 0.029 0.000 2.561 80 A HA 0.475 4.795 4.320 -0.000 0.000 0.234 80 A C 1.700 179.301 177.584 0.029 0.000 1.055 80 A CA 0.491 52.547 52.037 0.032 0.000 0.756 80 A CB -0.778 18.240 19.000 0.030 0.000 0.986 80 A HN 1.652 nan 8.150 nan 0.000 0.505 81 G N 1.639 110.459 108.800 0.033 0.000 2.267 81 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 81 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 81 G C 0.601 175.515 174.900 0.023 0.000 0.998 81 G CA 0.817 45.933 45.100 0.028 0.000 0.620 81 G HN 1.269 nan 8.290 nan 0.000 0.529 82 T N 1.669 116.237 114.554 0.024 0.000 2.918 82 T HA 0.449 4.799 4.350 -0.000 0.000 0.302 82 T C 0.368 175.083 174.700 0.025 0.000 1.045 82 T CA 0.031 62.142 62.100 0.019 0.000 1.114 82 T CB 1.420 70.299 68.868 0.018 0.000 0.965 82 T HN 0.391 nan 8.240 nan 0.000 0.540 83 E N 1.167 121.374 120.200 0.013 0.000 2.331 83 E HA 0.385 4.735 4.350 -0.000 0.000 0.272 83 E C -0.820 175.790 176.600 0.018 0.000 1.036 83 E CA -0.475 55.934 56.400 0.014 0.000 0.864 83 E CB 0.918 30.611 29.700 -0.011 0.000 1.035 83 E HN 0.251 nan 8.360 nan 0.000 0.408 84 V N 2.777 122.722 119.914 0.052 0.000 2.487 84 V HA 0.310 4.430 4.120 -0.000 0.000 0.298 84 V C -0.087 175.972 176.094 -0.058 0.000 1.028 84 V CA -0.653 61.686 62.300 0.066 0.000 0.860 84 V CB 1.393 33.344 31.823 0.214 0.000 0.991 84 V HN 0.752 nan 8.190 nan 0.000 0.427 85 S N 3.048 118.561 115.700 -0.312 0.000 2.677 85 S HA 1.030 5.500 4.470 -0.000 0.000 0.304 85 S C -0.187 173.692 174.600 -1.201 0.000 1.108 85 S CA -0.147 57.599 58.200 -0.757 0.000 0.944 85 S CB 2.401 65.338 63.200 -0.437 0.000 1.127 85 S HN 1.440 nan 8.310 nan 0.000 0.511 86 G N -0.615 107.116 108.800 -1.782 0.000 2.559 86 G HA2 0.601 4.561 3.960 -0.000 0.000 0.291 86 G HA3 0.601 4.561 3.960 -0.000 0.000 0.291 86 G C -1.278 173.082 174.900 -0.899 0.000 1.424 86 G CA -0.085 44.272 45.100 -1.239 0.000 0.786 86 G HN 1.240 nan 8.290 nan 0.000 0.485 87 T N -1.529 112.885 114.554 -0.234 0.000 3.032 87 T HA 0.576 4.926 4.350 -0.000 0.000 0.312 87 T C -1.488 173.258 174.700 0.077 0.000 1.078 87 T CA -0.406 61.656 62.100 -0.064 0.000 1.028 87 T CB 1.612 70.416 68.868 -0.107 0.000 1.091 87 T HN 0.933 nan 8.240 nan 0.000 0.457 88 V N 5.815 125.788 119.914 0.097 0.000 2.448 88 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 88 V C -0.093 175.966 176.094 -0.059 0.000 1.025 88 V CA -1.074 61.255 62.300 0.047 0.000 0.859 88 V CB 1.634 33.506 31.823 0.082 0.000 0.988 88 V HN 0.802 nan 8.190 nan 0.000 0.431 89 L N 4.540 125.709 121.223 -0.091 0.000 2.360 89 L HA 0.350 4.690 4.340 -0.000 0.000 0.276 89 L C -0.338 176.387 176.870 -0.241 0.000 1.121 89 L CA 0.332 55.076 54.840 -0.159 0.000 0.845 89 L CB 0.573 42.554 42.059 -0.129 0.000 1.143 89 L HN 0.637 nan 8.230 nan 0.000 0.452 90 F N 6.703 126.334 119.950 -0.533 0.000 2.350 90 F HA 0.324 4.851 4.527 -0.000 0.000 0.365 90 F C 0.317 175.816 175.800 -0.502 0.000 1.122 90 F CA -0.372 57.248 58.000 -0.633 0.000 1.139 90 F CB 0.214 38.456 39.000 -1.262 0.000 1.220 90 F HN 0.658 nan 8.300 nan 0.000 0.499 91 N N 3.226 121.526 118.700 -0.667 0.000 2.927 91 N HA 0.114 4.854 4.740 -0.000 0.000 0.248 91 N C -0.069 175.069 175.510 -0.621 0.000 1.443 91 N CA -0.425 52.355 53.050 -0.450 0.000 0.870 91 N CB 1.445 39.804 38.487 -0.214 0.000 1.444 91 N HN 0.341 nan 8.380 nan 0.000 0.519 92 V N -2.215 117.276 119.914 -0.705 0.000 3.141 92 V HA 0.136 4.256 4.120 -0.000 0.000 0.265 92 V C 0.889 176.758 176.094 -0.375 0.000 1.126 92 V CA 0.839 62.779 62.300 -0.600 0.000 1.141 92 V CB -0.889 30.494 31.823 -0.733 0.000 0.743 92 V HN 0.563 nan 8.190 nan 0.000 0.492 93 R N 1.672 121.989 120.500 -0.305 0.000 2.865 93 R HA 0.329 4.669 4.340 -0.000 0.000 0.370 93 R C 0.078 176.274 176.300 -0.174 0.000 1.168 93 R CA -0.091 55.890 56.100 -0.198 0.000 1.058 93 R CB -0.120 30.098 30.300 -0.137 0.000 1.419 93 R HN 0.386 nan 8.270 nan 0.000 0.580 94 N N 1.240 119.811 118.700 -0.215 0.000 2.955 94 N HA 0.141 4.881 4.740 -0.000 0.000 0.242 94 N C 0.651 176.078 175.510 -0.138 0.000 1.123 94 N CA -0.039 52.904 53.050 -0.178 0.000 0.949 94 N CB 1.243 39.590 38.487 -0.234 0.000 1.214 94 N HN 0.259 nan 8.380 nan 0.000 0.504 95 A N 2.033 124.793 122.820 -0.101 0.000 1.978 95 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 95 A C 1.942 179.497 177.584 -0.049 0.000 1.170 95 A CA 1.842 53.836 52.037 -0.072 0.000 0.636 95 A CB -0.452 18.513 19.000 -0.059 0.000 0.810 95 A HN 0.577 nan 8.150 nan 0.000 0.448 96 T N -0.165 114.361 114.554 -0.047 0.000 2.668 96 T HA -0.102 4.248 4.350 -0.000 0.000 0.262 96 T C 1.675 176.364 174.700 -0.019 0.000 1.045 96 T CA 1.870 63.955 62.100 -0.026 0.000 1.152 96 T CB -0.190 68.667 68.868 -0.019 0.000 0.864 96 T HN 0.691 nan 8.240 nan 0.000 0.419 97 E N 0.025 120.203 120.200 -0.037 0.000 2.431 97 E HA 0.288 4.638 4.350 -0.000 0.000 0.200 97 E C 0.295 176.876 176.600 -0.033 0.000 0.995 97 E CA 0.147 56.533 56.400 -0.022 0.000 0.915 97 E CB 0.431 30.122 29.700 -0.015 0.000 0.930 97 E HN 0.302 nan 8.360 nan 0.000 0.496 98 L N 1.069 122.239 121.223 -0.089 0.000 2.732 98 L HA 0.301 4.641 4.340 -0.000 0.000 0.246 98 L C -2.168 174.667 176.870 -0.058 0.000 1.407 98 L CA -1.331 53.445 54.840 -0.107 0.000 0.861 98 L CB 1.124 42.983 42.059 -0.333 0.000 1.161 98 L HN -0.050 nan 8.230 nan 0.000 0.510 99 P HA -0.209 nan 4.420 nan 0.000 0.213 99 P C 1.420 178.752 177.300 0.052 0.000 1.170 99 P CA 1.187 64.301 63.100 0.024 0.000 0.898 99 P CB 0.160 31.894 31.700 0.056 0.000 0.787 100 W N 0.274 121.565 121.300 -0.015 0.000 2.318 100 W HA -0.221 4.439 4.660 -0.000 0.000 0.313 100 W C 2.073 178.593 176.519 0.002 0.000 1.221 100 W CA 1.329 58.682 57.345 0.012 0.000 1.266 100 W CB -1.127 28.367 29.460 0.056 0.000 1.150 100 W HN -0.178 nan 8.180 nan 0.000 0.496 101 L N 0.610 121.939 121.223 0.177 0.000 2.083 101 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 101 L C 2.549 179.288 176.870 -0.219 0.000 1.083 101 L CA 2.469 57.285 54.840 -0.040 0.000 0.752 101 L CB -1.225 40.761 42.059 -0.122 0.000 0.899 101 L HN -0.116 nan 8.230 nan 0.000 0.433 102 S N -0.351 115.236 115.700 -0.188 0.000 2.387 102 S HA -0.184 4.286 4.470 -0.000 0.000 0.230 102 S C 1.888 176.374 174.600 -0.190 0.000 1.035 102 S CA 1.151 59.239 58.200 -0.186 0.000 1.014 102 S CB -0.975 62.141 63.200 -0.141 0.000 0.836 102 S HN 0.690 nan 8.310 nan 0.000 0.466 103 G N 0.594 109.249 108.800 -0.241 0.000 2.498 103 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.219 103 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.219 103 G C 1.417 176.177 174.900 -0.232 0.000 1.119 103 G CA 0.441 45.393 45.100 -0.247 0.000 0.766 103 G HN 0.366 nan 8.290 nan 0.000 0.552 104 Q N 0.055 119.708 119.800 -0.246 0.000 2.178 104 Q HA 0.078 4.418 4.340 -0.000 0.000 0.195 104 Q C 2.853 178.854 176.000 0.001 0.000 0.960 104 Q CA 1.045 56.783 55.803 -0.109 0.000 0.843 104 Q CB -1.072 27.573 28.738 -0.156 0.000 0.927 104 Q HN 0.346 nan 8.270 nan 0.000 0.487 105 G N 2.013 110.752 108.800 -0.102 0.000 2.505 105 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.220 105 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.220 105 G C 1.649 176.518 174.900 -0.050 0.000 1.145 105 G CA 1.976 47.010 45.100 -0.109 0.000 0.761 105 G HN 0.490 nan 8.290 nan 0.000 0.571 106 S N 0.996 116.646 115.700 -0.083 0.000 2.440 106 S HA -0.159 4.311 4.470 -0.000 0.000 0.238 106 S C 1.922 176.472 174.600 -0.083 0.000 1.010 106 S CA 1.456 59.609 58.200 -0.079 0.000 0.972 106 S CB -0.241 62.902 63.200 -0.095 0.000 0.774 106 S HN 0.724 nan 8.310 nan 0.000 0.501 107 R N -0.751 119.690 120.500 -0.098 0.000 2.586 107 R HA 0.405 4.745 4.340 -0.000 0.000 0.336 107 R C -1.120 174.934 176.300 -0.411 0.000 1.060 107 R CA -0.524 55.438 56.100 -0.230 0.000 1.079 107 R CB -0.217 29.905 30.300 -0.297 0.000 1.317 107 R HN 0.437 nan 8.270 nan 0.000 0.568 108 Y N -0.759 119.515 120.300 -0.043 0.000 2.492 108 Y HA 0.277 4.827 4.550 -0.000 0.000 0.346 108 Y C 0.901 176.808 175.900 0.011 0.000 0.997 108 Y CA -0.746 57.344 58.100 -0.016 0.000 1.025 108 Y CB 2.733 41.197 38.460 0.007 0.000 1.263 108 Y HN -0.124 nan 8.280 nan 0.000 0.454 109 S N 1.429 117.228 115.700 0.164 0.000 2.371 109 S HA 0.005 4.475 4.470 -0.000 0.000 0.224 109 S C 0.122 174.831 174.600 0.181 0.000 1.029 109 S CA 1.089 59.359 58.200 0.117 0.000 0.978 109 S CB 0.019 63.251 63.200 0.053 0.000 0.833 109 S HN 0.503 nan 8.310 nan 0.000 0.466 110 K N -0.615 119.907 120.400 0.202 0.000 2.378 110 K HA 0.644 4.964 4.320 -0.000 0.000 0.244 110 K C -1.184 175.707 176.600 0.485 0.000 1.039 110 K CA -0.920 55.547 56.287 0.300 0.000 0.863 110 K CB 2.057 34.625 32.500 0.114 0.000 1.326 110 K HN 0.334 nan 8.250 nan 0.000 0.460 111 Y N -1.904 118.676 120.300 0.466 0.000 2.779 111 Y HA 0.546 5.096 4.550 -0.000 0.000 0.340 111 Y C -2.012 174.215 175.900 0.544 0.000 1.252 111 Y CA -1.456 56.959 58.100 0.524 0.000 1.072 111 Y CB 1.234 39.849 38.460 0.258 0.000 1.343 111 Y HN 0.679 nan 8.280 nan 0.000 0.450 112 R N 0.619 121.210 120.500 0.152 0.000 2.664 112 R HA 0.722 5.062 4.340 -0.000 0.000 0.266 112 R C -2.451 173.929 176.300 0.134 0.000 1.046 112 R CA -1.094 54.950 56.100 -0.093 0.000 0.885 112 R CB 1.854 31.882 30.300 -0.454 0.000 1.254 112 R HN 0.571 nan 8.270 nan 0.000 0.465 113 V N 3.269 123.293 119.914 0.184 0.000 2.406 113 V HA 0.201 4.321 4.120 -0.000 0.000 0.272 113 V C 1.314 177.545 176.094 0.228 0.000 1.043 113 V CA -0.467 61.979 62.300 0.243 0.000 0.915 113 V CB 1.054 32.987 31.823 0.184 0.000 0.988 113 V HN 0.837 nan 8.190 nan 0.000 0.466 114 R N 4.821 125.401 120.500 0.133 0.000 2.055 114 R HA 0.038 4.378 4.340 -0.000 0.000 0.226 114 R C 0.101 176.514 176.300 0.189 0.000 1.135 114 R CA 1.357 57.527 56.100 0.117 0.000 0.959 114 R CB 0.138 30.492 30.300 0.091 0.000 0.854 114 R HN 0.790 nan 8.270 nan 0.000 0.431 115 Y N -3.357 116.989 120.300 0.076 0.000 2.565 115 Y HA 0.710 5.260 4.550 -0.000 0.000 0.330 115 Y C -1.983 173.802 175.900 -0.191 0.000 1.150 115 Y CA -1.604 56.457 58.100 -0.065 0.000 1.055 115 Y CB 0.758 39.158 38.460 -0.100 0.000 1.337 115 Y HN 0.070 nan 8.280 nan 0.000 0.457 116 A N 2.992 125.675 122.820 -0.228 0.000 2.465 116 A HA 0.717 5.037 4.320 -0.000 0.000 0.292 116 A C -2.156 174.989 177.584 -0.731 0.000 1.041 116 A CA -0.659 51.108 52.037 -0.450 0.000 0.718 116 A CB 0.999 19.785 19.000 -0.356 0.000 1.266 116 A HN 0.860 nan 8.150 nan 0.000 0.403 117 H N 1.636 120.452 119.070 -0.423 0.000 2.547 117 H HA 0.588 5.144 4.556 -0.000 0.000 0.342 117 H C -1.500 173.456 175.328 -0.621 0.000 1.048 117 H CA -0.463 55.374 56.048 -0.351 0.000 1.204 117 H CB 1.269 30.963 29.762 -0.114 0.000 1.493 117 H HN 0.521 nan 8.280 nan 0.000 0.511 118 F N 1.191 121.268 119.950 0.212 0.000 2.480 118 F HA 0.510 5.037 4.527 -0.000 0.000 0.329 118 F C 0.788 176.673 175.800 0.142 0.000 1.091 118 F CA -0.597 57.510 58.000 0.178 0.000 0.972 118 F CB 2.226 41.333 39.000 0.178 0.000 1.150 118 F HN 0.434 nan 8.300 nan 0.000 0.467 119 T N -2.067 112.660 114.554 0.290 0.000 2.841 119 T HA 0.323 4.673 4.350 -0.000 0.000 0.296 119 T C -1.644 173.210 174.700 0.257 0.000 1.166 119 T CA -0.937 61.290 62.100 0.211 0.000 1.007 119 T CB 1.882 70.814 68.868 0.106 0.000 1.253 119 T HN 0.742 nan 8.240 nan 0.000 0.511 120 W N 1.667 122.978 121.300 0.019 0.000 2.390 120 W HA 0.580 5.240 4.660 -0.000 0.000 0.312 120 W C -1.007 175.503 176.519 -0.016 0.000 1.123 120 W CA -0.526 56.815 57.345 -0.007 0.000 1.202 120 W CB 1.478 30.924 29.460 -0.023 0.000 1.251 120 W HN 0.871 nan 8.180 nan 0.000 0.511 121 E N 7.837 127.454 120.200 -0.971 0.000 2.141 121 E HA 0.428 4.778 4.350 -0.000 0.000 0.259 121 E C -2.660 173.229 176.600 -1.185 0.000 0.883 121 E CA -2.644 53.264 56.400 -0.820 0.000 0.744 121 E CB 1.578 30.993 29.700 -0.475 0.000 1.150 121 E HN 0.020 nan 8.360 nan 0.000 0.420 122 P HA 0.265 nan 4.420 nan 0.000 0.274 122 P C -0.052 177.134 177.300 -0.190 0.000 1.231 122 P CA -0.081 62.800 63.100 -0.364 0.000 0.790 122 P CB 0.984 32.690 31.700 0.011 0.000 0.951 123 I N 0.074 120.605 120.570 -0.065 0.000 4.592 123 I HA 0.055 4.225 4.170 -0.000 0.000 0.329 123 I C 0.545 176.688 176.117 0.044 0.000 1.309 123 I CA -0.028 61.255 61.300 -0.029 0.000 1.243 123 I CB 0.686 38.662 38.000 -0.041 0.000 1.241 123 I HN 0.128 nan 8.210 nan 0.000 0.434 124 V N -0.637 119.343 119.914 0.109 0.000 2.997 124 V HA 0.780 4.900 4.120 -0.000 0.000 0.311 124 V C 0.638 176.823 176.094 0.152 0.000 1.066 124 V CA -0.528 61.854 62.300 0.136 0.000 1.039 124 V CB 0.849 32.785 31.823 0.187 0.000 1.081 124 V HN 0.088 nan 8.190 nan 0.000 0.467 125 G N 0.954 109.814 108.800 0.099 0.000 2.476 125 G HA2 0.376 4.336 3.960 -0.000 0.000 0.269 125 G HA3 0.376 4.336 3.960 -0.000 0.000 0.269 125 G C 0.959 175.857 174.900 -0.004 0.000 1.195 125 G CA 0.101 45.227 45.100 0.044 0.000 0.843 125 G HN 1.611 nan 8.290 nan 0.000 0.545 126 S N 0.553 116.147 115.700 -0.177 0.000 2.520 126 S HA -0.177 4.293 4.470 -0.000 0.000 0.249 126 S C 1.569 175.643 174.600 -0.876 0.000 0.983 126 S CA 1.293 59.019 58.200 -0.790 0.000 0.958 126 S CB -0.335 62.374 63.200 -0.819 0.000 0.750 126 S HN 0.697 nan 8.310 nan 0.000 0.527 127 N N 1.830 120.309 118.700 -0.367 0.000 2.395 127 N HA -0.038 4.702 4.740 -0.000 0.000 0.175 127 N C 0.965 176.416 175.510 -0.099 0.000 1.029 127 N CA 0.884 53.797 53.050 -0.227 0.000 0.897 127 N CB -1.011 37.403 38.487 -0.121 0.000 0.991 127 N HN 0.648 nan 8.380 nan 0.000 0.441 128 T N 0.887 115.435 114.554 -0.010 0.000 2.937 128 T HA 0.038 4.388 4.350 -0.000 0.000 0.316 128 T C 0.191 175.005 174.700 0.191 0.000 1.079 128 T CA -0.252 61.913 62.100 0.108 0.000 1.131 128 T CB 0.610 69.577 68.868 0.166 0.000 1.000 128 T HN 0.018 nan 8.240 nan 0.000 0.549 129 N N 1.168 119.959 118.700 0.150 0.000 2.477 129 N HA 0.741 5.481 4.740 -0.000 0.000 0.284 129 N C 0.474 176.070 175.510 0.144 0.000 1.182 129 N CA 0.285 53.429 53.050 0.157 0.000 0.949 129 N CB 1.554 40.099 38.487 0.098 0.000 1.204 129 N HN 1.271 nan 8.380 nan 0.000 0.526 130 G N -0.074 108.798 108.800 0.120 0.000 2.408 130 G HA2 0.102 4.062 3.960 -0.000 0.000 0.682 130 G HA3 0.102 4.062 3.960 -0.000 0.000 0.682 130 G C -1.638 173.283 174.900 0.035 0.000 1.303 130 G CA -0.640 44.502 45.100 0.069 0.000 0.966 130 G HN 0.822 nan 8.290 nan 0.000 0.560 131 E N -2.203 117.982 120.200 -0.025 0.000 2.430 131 E HA 0.738 5.088 4.350 -0.000 0.000 0.279 131 E C -0.448 176.053 176.600 -0.164 0.000 1.003 131 E CA -0.755 55.592 56.400 -0.089 0.000 0.801 131 E CB 2.225 31.895 29.700 -0.049 0.000 1.313 131 E HN 1.780 nan 8.360 nan 0.000 0.459 132 V N -1.885 117.868 119.914 -0.268 0.000 3.103 132 V HA 1.022 5.142 4.120 -0.000 0.000 0.318 132 V C -0.505 175.522 176.094 -0.112 0.000 1.114 132 V CA -0.330 61.760 62.300 -0.350 0.000 1.020 132 V CB 1.168 32.436 31.823 -0.926 0.000 1.085 132 V HN 1.121 nan 8.190 nan 0.000 0.446 133 A N 2.581 125.386 122.820 -0.024 0.000 2.589 133 A HA 0.916 5.236 4.320 -0.000 0.000 0.296 133 A C -1.071 176.607 177.584 0.157 0.000 1.062 133 A CA -0.683 51.427 52.037 0.121 0.000 0.686 133 A CB 1.838 20.921 19.000 0.138 0.000 1.282 133 A HN 1.004 nan 8.150 nan 0.000 0.404 134 M N 0.495 120.200 119.600 0.176 0.000 2.575 134 M HA 0.794 5.274 4.480 -0.000 0.000 0.284 134 M C -0.304 176.084 176.300 0.146 0.000 1.253 134 M CA -0.310 55.095 55.300 0.175 0.000 0.861 134 M CB 2.634 35.339 32.600 0.175 0.000 1.733 134 M HN 1.492 nan 8.290 nan 0.000 0.462 135 A N 1.651 124.537 122.820 0.110 0.000 2.564 135 A HA 0.890 5.210 4.320 -0.000 0.000 0.291 135 A C -1.909 175.697 177.584 0.036 0.000 1.102 135 A CA -0.807 51.285 52.037 0.092 0.000 0.660 135 A CB 1.871 20.933 19.000 0.103 0.000 1.283 135 A HN 0.817 nan 8.150 nan 0.000 0.430 136 M N 1.319 120.934 119.600 0.025 0.000 2.268 136 M HA 0.510 4.990 4.480 -0.000 0.000 0.344 136 M C -1.228 174.979 176.300 -0.156 0.000 1.106 136 M CA -0.266 54.969 55.300 -0.108 0.000 1.010 136 M CB 1.289 33.776 32.600 -0.188 0.000 1.649 136 M HN 0.579 nan 8.290 nan 0.000 0.443 137 L N 2.740 123.815 121.223 -0.246 0.000 2.342 137 L HA 0.422 4.762 4.340 -0.000 0.000 0.271 137 L C -1.168 175.516 176.870 -0.310 0.000 1.008 137 L CA -0.651 54.111 54.840 -0.130 0.000 0.818 137 L CB 1.715 43.754 42.059 -0.034 0.000 1.296 137 L HN 0.700 nan 8.230 nan 0.000 0.427 138 Y N -0.199 120.170 120.300 0.116 0.000 2.699 138 Y HA 0.343 4.893 4.550 -0.000 0.000 0.282 138 Y C -0.474 175.487 175.900 0.102 0.000 1.058 138 Y CA -0.732 57.452 58.100 0.140 0.000 1.194 138 Y CB 0.483 39.036 38.460 0.156 0.000 1.193 138 Y HN 0.346 nan 8.280 nan 0.000 0.562 139 D N -0.522 119.972 120.400 0.156 0.000 2.591 139 D HA 0.185 4.824 4.640 -0.000 0.000 0.222 139 D C 0.612 176.945 176.300 0.056 0.000 1.360 139 D CA -0.162 53.905 54.000 0.112 0.000 0.967 139 D CB 1.884 42.747 40.800 0.105 0.000 1.456 139 D HN -0.025 nan 8.370 nan 0.000 0.588 140 V N 3.061 123.002 119.914 0.044 0.000 2.453 140 V HA -0.245 3.875 4.120 -0.000 0.000 0.252 140 V C 2.500 178.601 176.094 0.011 0.000 1.068 140 V CA 2.336 64.645 62.300 0.015 0.000 1.070 140 V CB -0.815 31.018 31.823 0.018 0.000 0.664 140 V HN 0.674 nan 8.190 nan 0.000 0.461 141 A N -0.142 122.692 122.820 0.023 0.000 1.883 141 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 141 A C 1.108 178.696 177.584 0.006 0.000 1.186 141 A CA 1.390 53.437 52.037 0.016 0.000 0.624 141 A CB -0.533 18.481 19.000 0.024 0.000 0.822 141 A HN 0.552 nan 8.150 nan 0.000 0.444 142 D N 0.278 120.684 120.400 0.011 0.000 2.349 142 D HA 0.279 4.919 4.640 -0.000 0.000 0.266 142 D C 0.660 176.947 176.300 -0.022 0.000 1.293 142 D CA 0.825 54.825 54.000 -0.001 0.000 0.926 142 D CB 1.078 41.886 40.800 0.013 0.000 1.090 142 D HN 0.422 nan 8.370 nan 0.000 0.502 143 V N -0.440 119.453 119.914 -0.035 0.000 3.432 143 V HA 0.166 4.286 4.120 -0.000 0.000 0.290 143 V C 0.357 176.406 176.094 -0.074 0.000 1.591 143 V CA -0.188 62.076 62.300 -0.060 0.000 1.069 143 V CB 0.285 32.077 31.823 -0.051 0.000 0.892 143 V HN 0.284 nan 8.190 nan 0.000 0.436 144 T N -0.360 114.159 114.554 -0.058 0.000 2.938 144 T HA 0.589 4.939 4.350 -0.000 0.000 0.285 144 T C 0.627 175.290 174.700 -0.062 0.000 1.028 144 T CA 0.211 62.275 62.100 -0.060 0.000 1.005 144 T CB 1.387 70.231 68.868 -0.041 0.000 1.157 144 T HN 0.563 nan 8.240 nan 0.000 0.550 145 S N -0.437 115.226 115.700 -0.062 0.000 3.521 145 S HA -0.147 4.323 4.470 -0.000 0.000 0.328 145 S C 0.271 174.830 174.600 -0.068 0.000 1.165 145 S CA 0.141 58.308 58.200 -0.056 0.000 0.941 145 S CB -1.921 61.255 63.200 -0.039 0.000 0.951 145 S HN 0.619 nan 8.310 nan 0.000 0.539 146 I N 2.210 122.720 120.570 -0.100 0.000 2.416 146 I HA 0.384 4.554 4.170 -0.000 0.000 0.288 146 I C 0.831 176.881 176.117 -0.112 0.000 1.051 146 I CA 0.417 61.646 61.300 -0.118 0.000 1.375 146 I CB 1.099 38.984 38.000 -0.192 0.000 1.407 146 I HN 0.389 nan 8.210 nan 0.000 0.516 147 T N 4.316 118.821 114.554 -0.080 0.000 2.889 147 T HA 0.369 4.719 4.350 -0.000 0.000 0.315 147 T C 1.124 175.796 174.700 -0.047 0.000 1.291 147 T CA -0.827 61.233 62.100 -0.066 0.000 1.028 147 T CB 1.359 70.195 68.868 -0.054 0.000 1.235 147 T HN 0.257 nan 8.240 nan 0.000 0.491 148 I N 1.507 122.053 120.570 -0.040 0.000 2.065 148 I HA -0.217 3.953 4.170 -0.000 0.000 0.236 148 I C 2.512 178.599 176.117 -0.051 0.000 1.028 148 I CA 2.139 63.420 61.300 -0.032 0.000 1.299 148 I CB -1.389 36.584 38.000 -0.045 0.000 1.015 148 I HN 0.941 nan 8.210 nan 0.000 0.396 149 E N 0.348 120.505 120.200 -0.071 0.000 2.169 149 E HA -0.266 4.084 4.350 -0.000 0.000 0.202 149 E C 2.335 178.897 176.600 -0.064 0.000 1.016 149 E CA 1.807 58.155 56.400 -0.087 0.000 0.817 149 E CB 0.012 29.668 29.700 -0.073 0.000 0.736 149 E HN 0.403 nan 8.360 nan 0.000 0.462 150 R N -0.510 119.966 120.500 -0.041 0.000 2.075 150 R HA 0.011 4.351 4.340 -0.000 0.000 0.226 150 R C 2.495 178.797 176.300 0.003 0.000 1.114 150 R CA 0.883 56.970 56.100 -0.022 0.000 0.972 150 R CB -0.184 30.102 30.300 -0.024 0.000 0.869 150 R HN 0.216 nan 8.270 nan 0.000 0.437 151 L N 0.561 121.792 121.223 0.014 0.000 2.191 151 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 151 L C 2.379 179.315 176.870 0.110 0.000 1.103 151 L CA 1.130 56.006 54.840 0.060 0.000 0.769 151 L CB -0.333 41.770 42.059 0.073 0.000 0.908 151 L HN 0.252 nan 8.230 nan 0.000 0.438 152 M N -0.332 119.304 119.600 0.061 0.000 2.374 152 M HA -0.178 4.302 4.480 -0.000 0.000 0.264 152 M C 1.265 177.609 176.300 0.072 0.000 1.067 152 M CA 1.330 56.658 55.300 0.046 0.000 1.103 152 M CB -0.231 32.215 32.600 -0.257 0.000 1.402 152 M HN 0.390 nan 8.290 nan 0.000 0.444 153 Q N -0.273 119.553 119.800 0.043 0.000 2.225 153 Q HA 0.268 4.608 4.340 -0.000 0.000 0.259 153 Q C -0.623 175.418 176.000 0.069 0.000 0.872 153 Q CA -0.221 55.610 55.803 0.047 0.000 1.042 153 Q CB 0.232 28.975 28.738 0.009 0.000 1.142 153 Q HN 0.011 nan 8.270 nan 0.000 0.463 154 T N 0.524 115.140 114.554 0.103 0.000 2.893 154 T HA 0.307 4.657 4.350 -0.000 0.000 0.291 154 T C -0.484 174.296 174.700 0.133 0.000 1.028 154 T CA -0.792 61.371 62.100 0.106 0.000 0.995 154 T CB 1.622 70.547 68.868 0.095 0.000 1.051 154 T HN 0.145 nan 8.240 nan 0.000 0.470 155 R N 1.408 121.989 120.500 0.136 0.000 2.486 155 R HA 0.067 4.407 4.340 -0.000 0.000 0.304 155 R C 1.390 177.777 176.300 0.147 0.000 0.913 155 R CA 1.403 57.592 56.100 0.147 0.000 1.124 155 R CB -0.852 29.567 30.300 0.199 0.000 0.891 155 R HN 1.179 nan 8.270 nan 0.000 0.410 156 G N 2.472 111.343 108.800 0.119 0.000 2.159 156 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.256 156 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.256 156 G C 0.594 175.540 174.900 0.077 0.000 0.977 156 G CA 0.239 45.395 45.100 0.092 0.000 0.652 156 G HN 0.953 nan 8.290 nan 0.000 0.531 157 G N 0.263 109.148 108.800 0.140 0.000 2.150 157 G HA2 0.459 4.419 3.960 -0.000 0.000 0.250 157 G HA3 0.459 4.419 3.960 -0.000 0.000 0.250 157 G C 0.273 175.147 174.900 -0.044 0.000 1.179 157 G CA 1.271 46.502 45.100 0.217 0.000 0.934 157 G HN 0.719 nan 8.290 nan 0.000 0.453 158 T N 2.000 116.520 114.554 -0.057 0.000 2.924 158 T HA 0.757 5.106 4.350 -0.000 0.000 0.291 158 T C -0.568 174.082 174.700 -0.082 0.000 1.045 158 T CA -0.239 61.615 62.100 -0.410 0.000 1.015 158 T CB 1.590 70.340 68.868 -0.197 0.000 1.103 158 T HN 0.929 nan 8.240 nan 0.000 0.496 159 W N -1.010 120.280 121.300 -0.017 0.000 2.799 159 W HA 0.733 5.393 4.660 -0.000 0.000 0.416 159 W C -0.484 175.980 176.519 -0.092 0.000 1.108 159 W CA -0.781 56.525 57.345 -0.065 0.000 1.169 159 W CB 0.273 29.700 29.460 -0.055 0.000 1.471 159 W HN 1.114 nan 8.180 nan 0.000 0.586 160 G N -0.487 108.456 108.800 0.238 0.000 2.361 160 G HA2 0.390 4.350 3.960 -0.000 0.000 0.305 160 G HA3 0.390 4.350 3.960 -0.000 0.000 0.305 160 G C -3.341 171.490 174.900 -0.115 0.000 1.367 160 G CA -1.048 44.090 45.100 0.063 0.000 0.951 160 G HN 0.348 nan 8.290 nan 0.000 0.615 161 P HA 0.241 nan 4.420 nan 0.000 0.266 161 P C 1.289 178.339 177.300 -0.415 0.000 1.193 161 P CA -0.274 62.610 63.100 -0.360 0.000 0.770 161 P CB 0.498 31.780 31.700 -0.696 0.000 0.836 162 I N 1.716 122.177 120.570 -0.182 0.000 2.361 162 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 162 I C 1.840 178.129 176.117 0.287 0.000 1.133 162 I CA 1.300 62.618 61.300 0.030 0.000 1.413 162 I CB -0.560 37.531 38.000 0.153 0.000 1.073 162 I HN 0.587 nan 8.210 nan 0.000 0.424 163 W N 0.441 121.880 121.300 0.232 0.000 2.905 163 W HA 0.200 4.860 4.660 -0.000 0.000 0.251 163 W C 0.963 177.594 176.519 0.187 0.000 1.305 163 W CA -0.128 57.335 57.345 0.198 0.000 1.465 163 W CB -0.915 28.616 29.460 0.118 0.000 1.122 163 W HN -0.021 nan 8.180 nan 0.000 0.659 164 S N 2.645 118.041 115.700 -0.507 0.000 2.499 164 S HA 0.424 4.894 4.470 -0.000 0.000 0.279 164 S C -2.426 172.159 174.600 -0.025 0.000 1.219 164 S CA -1.463 56.502 58.200 -0.391 0.000 1.062 164 S CB 1.095 63.762 63.200 -0.889 0.000 0.978 164 S HN -0.296 nan 8.310 nan 0.000 0.489 165 P HA 0.126 nan 4.420 nan 0.000 0.271 165 P C -0.349 176.974 177.300 0.038 0.000 1.226 165 P CA -0.145 62.981 63.100 0.044 0.000 0.765 165 P CB 0.222 31.924 31.700 0.003 0.000 0.835 166 T N 2.613 117.226 114.554 0.098 0.000 2.891 166 T HA -0.018 4.332 4.350 -0.000 0.000 0.296 166 T C 1.287 175.970 174.700 -0.029 0.000 1.025 166 T CA -0.345 61.773 62.100 0.029 0.000 1.149 166 T CB 0.564 69.469 68.868 0.063 0.000 1.007 166 T HN 0.264 nan 8.240 nan 0.000 0.528 167 R N 3.240 123.694 120.500 -0.076 0.000 2.054 167 R HA 0.060 4.400 4.340 -0.000 0.000 0.223 167 R C 0.994 177.236 176.300 -0.096 0.000 1.176 167 R CA 1.052 57.104 56.100 -0.081 0.000 0.934 167 R CB -0.744 29.501 30.300 -0.092 0.000 0.828 167 R HN 0.866 nan 8.270 nan 0.000 0.441 168 K N 2.208 122.521 120.400 -0.145 0.000 2.202 168 K HA 0.245 4.565 4.320 -0.000 0.000 0.264 168 K C -0.370 176.163 176.600 -0.112 0.000 1.010 168 K CA -0.428 55.774 56.287 -0.143 0.000 0.940 168 K CB 0.712 33.092 32.500 -0.200 0.000 0.983 168 K HN 0.004 nan 8.250 nan 0.000 0.475 169 R N 0.953 121.411 120.500 -0.069 0.000 2.856 169 R HA 0.503 4.843 4.340 -0.000 0.000 0.258 169 R C -1.009 175.323 176.300 0.053 0.000 1.066 169 R CA -1.223 54.879 56.100 0.003 0.000 1.045 169 R CB 0.415 30.717 30.300 0.003 0.000 1.178 169 R HN 0.486 nan 8.270 nan 0.000 0.499 170 L N 0.575 121.894 121.223 0.160 0.000 2.264 170 L HA 0.456 4.796 4.340 -0.000 0.000 0.289 170 L C -1.050 176.005 176.870 0.309 0.000 1.044 170 L CA 0.321 55.292 54.840 0.219 0.000 0.807 170 L CB 1.420 43.649 42.059 0.284 0.000 1.192 170 L HN 0.706 nan 8.230 nan 0.000 0.425 171 S N 3.636 119.472 115.700 0.227 0.000 2.566 171 S HA 0.456 4.926 4.470 -0.000 0.000 0.298 171 S C -1.235 173.441 174.600 0.126 0.000 1.083 171 S CA -0.393 57.943 58.200 0.226 0.000 0.978 171 S CB 1.243 64.600 63.200 0.261 0.000 1.073 171 S HN 0.491 nan 8.310 nan 0.000 0.491 172 Y N 3.302 123.517 120.300 -0.142 0.000 2.309 172 Y HA 0.303 4.853 4.550 -0.000 0.000 0.327 172 Y C -0.284 175.528 175.900 -0.147 0.000 1.172 172 Y CA -1.334 56.577 58.100 -0.317 0.000 1.280 172 Y CB 0.522 38.666 38.460 -0.526 0.000 1.234 172 Y HN 0.646 nan 8.280 nan 0.000 0.512 173 D N 6.634 126.613 120.400 -0.702 0.000 2.477 173 D HA 0.253 4.893 4.640 -0.000 0.000 0.239 173 D C -2.598 173.085 176.300 -1.028 0.000 1.102 173 D CA -2.244 51.374 54.000 -0.637 0.000 0.901 173 D CB 1.448 42.123 40.800 -0.209 0.000 1.026 173 D HN 0.309 nan 8.370 nan 0.000 0.515 174 P HA -0.106 nan 4.420 nan 0.000 0.221 174 P C 0.884 177.945 177.300 -0.397 0.000 1.150 174 P CA 0.952 63.666 63.100 -0.643 0.000 0.800 174 P CB 0.352 31.848 31.700 -0.339 0.000 0.787 175 E N -0.969 118.935 120.200 -0.494 0.000 2.219 175 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 175 E C 0.663 176.998 176.600 -0.442 0.000 0.998 175 E CA 1.238 57.341 56.400 -0.495 0.000 0.818 175 E CB -1.047 28.243 29.700 -0.684 0.000 0.741 175 E HN 0.596 nan 8.360 nan 0.000 0.477 176 H N -0.586 118.391 119.070 -0.156 0.000 2.469 176 H HA 0.512 5.068 4.556 -0.000 0.000 0.286 176 H C -0.261 175.045 175.328 -0.037 0.000 1.106 176 H CA -0.371 55.609 56.048 -0.113 0.000 1.055 176 H CB 0.515 30.179 29.762 -0.164 0.000 1.618 176 H HN 0.111 nan 8.280 nan 0.000 0.559 177 A N 0.661 123.529 122.820 0.080 0.000 2.531 177 A HA 0.017 4.337 4.320 -0.000 0.000 0.236 177 A C 1.301 178.986 177.584 0.169 0.000 1.062 177 A CA 0.129 52.312 52.037 0.243 0.000 0.760 177 A CB 0.300 19.437 19.000 0.229 0.000 0.995 177 A HN 0.474 nan 8.150 nan 0.000 0.501 178 S N -0.053 115.800 115.700 0.255 0.000 2.481 178 S HA 0.146 4.616 4.470 -0.000 0.000 0.231 178 S C 0.197 174.787 174.600 -0.016 0.000 0.996 178 S CA 1.392 59.671 58.200 0.131 0.000 0.942 178 S CB -0.846 62.481 63.200 0.211 0.000 0.768 178 S HN 0.937 nan 8.310 nan 0.000 0.520 179 L N -3.294 117.833 121.223 -0.160 0.000 2.612 179 L HA 0.518 4.858 4.340 -0.000 0.000 0.256 179 L C -2.433 174.213 176.870 -0.374 0.000 0.949 179 L CA -1.583 53.078 54.840 -0.299 0.000 0.867 179 L CB 0.438 42.274 42.059 -0.372 0.000 1.417 179 L HN -0.289 nan 8.230 nan 0.000 0.414 180 P HA -0.158 nan 4.420 nan 0.000 0.216 180 P C -0.593 176.354 177.300 -0.590 0.000 1.157 180 P CA 1.702 64.608 63.100 -0.324 0.000 0.880 180 P CB 0.030 31.672 31.700 -0.097 0.000 0.791 181 W N -1.528 119.649 121.300 -0.205 0.000 2.830 181 W HA 0.410 5.070 4.660 -0.000 0.000 0.335 181 W C -0.560 175.789 176.519 -0.283 0.000 1.043 181 W CA -0.786 56.457 57.345 -0.170 0.000 1.239 181 W CB 0.809 30.229 29.460 -0.067 0.000 1.378 181 W HN -0.182 nan 8.180 nan 0.000 0.456 182 Y N 2.561 122.822 120.300 -0.064 0.000 2.307 182 Y HA 0.446 4.996 4.550 -0.000 0.000 0.324 182 Y C 0.800 176.744 175.900 0.074 0.000 1.238 182 Y CA -0.610 57.423 58.100 -0.112 0.000 1.280 182 Y CB 0.722 38.954 38.460 -0.380 0.000 1.248 182 Y HN 0.056 nan 8.280 nan 0.000 0.508 183 L N 1.737 123.153 121.223 0.321 0.000 2.371 183 L HA 0.204 4.544 4.340 -0.000 0.000 0.272 183 L C 0.525 177.633 176.870 0.397 0.000 1.124 183 L CA -0.432 54.591 54.840 0.305 0.000 0.816 183 L CB 1.109 43.282 42.059 0.190 0.000 1.129 183 L HN 0.591 nan 8.230 nan 0.000 0.448 184 S N 2.245 118.137 115.700 0.319 0.000 3.869 184 S HA 0.480 4.950 4.470 -0.000 0.000 0.241 184 S C 0.054 174.714 174.600 0.100 0.000 1.363 184 S CA -0.477 57.834 58.200 0.185 0.000 0.894 184 S CB -0.575 62.705 63.200 0.134 0.000 1.519 184 S HN 0.789 nan 8.310 nan 0.000 0.470 185 G N 0.691 109.550 108.800 0.097 0.000 2.818 185 G HA2 0.572 4.532 3.960 -0.000 0.000 0.286 185 G HA3 0.572 4.532 3.960 -0.000 0.000 0.286 185 G C 0.145 175.061 174.900 0.027 0.000 1.364 185 G CA -0.256 44.877 45.100 0.056 0.000 0.938 185 G HN 1.071 nan 8.290 nan 0.000 0.490 186 V N -3.077 116.846 119.914 0.015 0.000 3.337 186 V HA 0.375 4.495 4.120 -0.000 0.000 0.307 186 V C 0.623 176.720 176.094 0.006 0.000 1.505 186 V CA 0.004 62.304 62.300 -0.000 0.000 1.072 186 V CB -0.032 31.782 31.823 -0.015 0.000 0.929 186 V HN 0.442 nan 8.190 nan 0.000 0.455 187 S N 3.046 118.756 115.700 0.018 0.000 2.558 187 S HA 0.347 4.817 4.470 -0.000 0.000 0.291 187 S C 0.818 175.427 174.600 0.016 0.000 1.306 187 S CA 0.665 58.875 58.200 0.017 0.000 1.056 187 S CB 0.598 63.813 63.200 0.026 0.000 0.836 187 S HN 1.016 nan 8.310 nan 0.000 0.504 188 S N 1.691 117.398 115.700 0.012 0.000 2.669 188 S HA 0.862 5.332 4.470 -0.000 0.000 0.270 188 S C 0.433 175.042 174.600 0.015 0.000 1.225 188 S CA -0.150 58.056 58.200 0.010 0.000 0.991 188 S CB 0.961 64.164 63.200 0.005 0.000 0.987 188 S HN 1.564 nan 8.310 nan 0.000 0.552 189 G N -0.667 108.142 108.800 0.014 0.000 2.539 189 G HA2 0.417 4.377 3.960 -0.000 0.000 0.686 189 G HA3 0.417 4.377 3.960 -0.000 0.000 0.686 189 G C 0.365 175.279 174.900 0.023 0.000 1.258 189 G CA -0.177 44.934 45.100 0.017 0.000 0.846 189 G HN 1.373 nan 8.290 nan 0.000 0.647 190 A N 0.737 123.572 122.820 0.024 0.000 1.835 190 A HA 0.379 4.699 4.320 -0.000 0.000 0.215 190 A C 2.998 180.608 177.584 0.044 0.000 1.199 190 A CA 3.674 55.730 52.037 0.031 0.000 0.615 190 A CB -1.161 17.856 19.000 0.029 0.000 0.838 190 A HN 2.567 nan 8.150 nan 0.000 0.444 191 A N -0.068 122.778 122.820 0.044 0.000 1.849 191 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 191 A C 2.566 180.188 177.584 0.063 0.000 1.202 191 A CA 2.870 54.939 52.037 0.054 0.000 0.629 191 A CB -1.400 17.627 19.000 0.044 0.000 0.834 191 A HN 1.340 nan 8.150 nan 0.000 0.447 192 A N -0.903 121.948 122.820 0.052 0.000 1.997 192 A HA -0.003 4.317 4.320 -0.000 0.000 0.221 192 A C 2.337 179.963 177.584 0.070 0.000 1.172 192 A CA 2.265 54.337 52.037 0.058 0.000 0.645 192 A CB -1.331 17.694 19.000 0.042 0.000 0.813 192 A HN 0.859 nan 8.150 nan 0.000 0.454 193 G N -0.640 108.197 108.800 0.060 0.000 2.396 193 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.214 193 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.214 193 G C 1.374 176.325 174.900 0.086 0.000 1.166 193 G CA 0.720 45.855 45.100 0.057 0.000 0.793 193 G HN 0.547 nan 8.290 nan 0.000 0.533 194 N N 0.528 119.291 118.700 0.104 0.000 2.381 194 N HA 0.015 4.755 4.740 -0.000 0.000 0.182 194 N C 2.016 177.674 175.510 0.246 0.000 1.025 194 N CA 0.499 53.641 53.050 0.153 0.000 0.888 194 N CB 0.090 38.661 38.487 0.140 0.000 0.965 194 N HN 0.323 nan 8.380 nan 0.000 0.438 195 I N 0.709 121.402 120.570 0.205 0.000 3.059 195 I HA -0.130 4.040 4.170 -0.000 0.000 0.270 195 I C 1.456 177.777 176.117 0.340 0.000 1.238 195 I CA 0.748 62.188 61.300 0.234 0.000 1.478 195 I CB 0.133 38.214 38.000 0.135 0.000 1.097 195 I HN 0.064 nan 8.210 nan 0.000 0.455 196 Q N -0.842 119.121 119.800 0.271 0.000 2.350 196 Q HA 0.152 4.492 4.340 -0.000 0.000 0.225 196 Q C 0.040 176.176 176.000 0.226 0.000 0.878 196 Q CA 0.382 56.352 55.803 0.278 0.000 0.935 196 Q CB 1.024 29.863 28.738 0.167 0.000 1.099 196 Q HN 0.170 nan 8.270 nan 0.000 0.527 197 T N 2.315 116.921 114.554 0.086 0.000 2.847 197 T HA 0.176 4.526 4.350 -0.000 0.000 0.291 197 T C -2.128 172.366 174.700 -0.343 0.000 0.998 197 T CA -1.452 60.579 62.100 -0.116 0.000 0.967 197 T CB 1.797 70.607 68.868 -0.098 0.000 0.954 197 T HN -0.059 nan 8.240 nan 0.000 0.441 198 P HA 0.002 nan 4.420 nan 0.000 0.220 198 P C 0.041 177.359 177.300 0.029 0.000 1.148 198 P CA 0.982 63.651 63.100 -0.719 0.000 0.803 198 P CB -0.037 31.234 31.700 -0.716 0.000 0.782 199 F N -3.471 116.321 119.950 -0.264 0.000 2.944 199 F HA 0.604 5.131 4.527 -0.000 0.000 0.324 199 F C -1.995 173.665 175.800 -0.232 0.000 1.151 199 F CA -1.340 56.479 58.000 -0.301 0.000 0.883 199 F CB 0.199 38.895 39.000 -0.506 0.000 1.341 199 F HN -0.356 nan 8.300 nan 0.000 0.456 200 Q N 1.329 121.043 119.800 -0.144 0.000 2.456 200 Q HA 0.699 5.039 4.340 -0.000 0.000 0.283 200 Q C -1.563 174.389 176.000 -0.079 0.000 1.084 200 Q CA -0.871 54.831 55.803 -0.168 0.000 0.801 200 Q CB 2.807 31.474 28.738 -0.118 0.000 1.434 200 Q HN 0.603 nan 8.270 nan 0.000 0.419 201 I N 1.427 121.937 120.570 -0.100 0.000 2.321 201 I HA 0.655 4.825 4.170 -0.000 0.000 0.291 201 I C -0.373 175.772 176.117 0.046 0.000 0.998 201 I CA -0.690 60.564 61.300 -0.076 0.000 1.227 201 I CB 0.583 38.475 38.000 -0.179 0.000 1.368 201 I HN 0.720 nan 8.210 nan 0.000 0.466 202 A N 8.636 131.473 122.820 0.029 0.000 2.306 202 A HA 0.840 5.160 4.320 -0.000 0.000 0.314 202 A C -0.780 176.865 177.584 0.100 0.000 1.164 202 A CA -0.477 51.550 52.037 -0.018 0.000 0.822 202 A CB 1.065 20.036 19.000 -0.049 0.000 1.130 202 A HN 0.824 nan 8.150 nan 0.000 0.496 203 W N -0.454 120.841 121.300 -0.009 0.000 3.118 203 W HA 0.759 5.419 4.660 -0.000 0.000 0.328 203 W C -0.986 175.521 176.519 -0.019 0.000 1.239 203 W CA -0.671 56.670 57.345 -0.008 0.000 1.176 203 W CB 1.317 30.783 29.460 0.010 0.000 1.433 203 W HN 1.275 nan 8.180 nan 0.000 0.562 204 A N 1.247 124.220 122.820 0.256 0.000 2.574 204 A HA 0.933 5.253 4.320 -0.000 0.000 0.297 204 A C -1.628 176.073 177.584 0.195 0.000 1.062 204 A CA -0.205 51.892 52.037 0.100 0.000 0.686 204 A CB 1.307 20.282 19.000 -0.043 0.000 1.285 204 A HN 1.786 nan 8.150 nan 0.000 0.403 205 A N 0.980 123.908 122.820 0.180 0.000 2.606 205 A HA 0.894 5.214 4.320 -0.000 0.000 0.293 205 A C -1.321 176.299 177.584 0.060 0.000 1.082 205 A CA -0.349 51.725 52.037 0.061 0.000 0.685 205 A CB 1.779 20.776 19.000 -0.005 0.000 1.284 205 A HN 2.147 nan 8.150 nan 0.000 0.408 206 Q N -0.277 119.535 119.800 0.021 0.000 2.391 206 Q HA 0.816 5.156 4.340 -0.000 0.000 0.279 206 Q C -0.882 175.141 176.000 0.039 0.000 1.028 206 Q CA -0.238 55.587 55.803 0.036 0.000 0.836 206 Q CB 1.636 30.387 28.738 0.021 0.000 1.414 206 Q HN 1.427 nan 8.270 nan 0.000 0.397 207 S N 0.148 115.881 115.700 0.055 0.000 2.550 207 S HA 0.538 5.008 4.470 -0.000 0.000 0.270 207 S C 0.136 174.773 174.600 0.062 0.000 1.145 207 S CA -0.021 58.220 58.200 0.068 0.000 0.852 207 S CB 1.295 64.549 63.200 0.090 0.000 1.119 207 S HN 1.065 nan 8.310 nan 0.000 0.465 208 S N 2.584 118.323 115.700 0.064 0.000 2.423 208 S HA 0.069 4.539 4.470 -0.000 0.000 0.231 208 S C 0.788 175.419 174.600 0.052 0.000 1.014 208 S CA 0.531 58.763 58.200 0.053 0.000 0.965 208 S CB -0.664 62.568 63.200 0.052 0.000 0.785 208 S HN 0.502 nan 8.310 nan 0.000 0.495 209 L N 1.778 123.039 121.223 0.063 0.000 2.476 209 L HA 0.354 4.694 4.340 -0.000 0.000 0.264 209 L C -0.007 176.897 176.870 0.056 0.000 1.224 209 L CA 0.052 54.928 54.840 0.060 0.000 0.821 209 L CB 0.654 42.756 42.059 0.072 0.000 1.101 209 L HN 0.084 nan 8.230 nan 0.000 0.488 210 V N 0.554 120.497 119.914 0.049 0.000 2.487 210 V HA 0.286 4.406 4.120 -0.000 0.000 0.298 210 V C 0.334 176.457 176.094 0.048 0.000 1.028 210 V CA -0.713 61.615 62.300 0.046 0.000 0.860 210 V CB 1.395 33.240 31.823 0.037 0.000 0.991 210 V HN 0.823 nan 8.190 nan 0.000 0.427 211 S N 2.499 118.231 115.700 0.053 0.000 3.462 211 S HA -0.168 4.302 4.470 -0.000 0.000 0.370 211 S C 0.547 175.179 174.600 0.054 0.000 1.028 211 S CA 1.276 59.508 58.200 0.054 0.000 1.119 211 S CB -1.263 61.963 63.200 0.044 0.000 0.906 211 S HN 1.148 nan 8.310 nan 0.000 0.471 212 T N -1.514 113.077 114.554 0.062 0.000 2.945 212 T HA 0.596 4.946 4.350 -0.000 0.000 0.286 212 T C 0.007 174.751 174.700 0.074 0.000 1.025 212 T CA -0.795 61.342 62.100 0.061 0.000 1.039 212 T CB 1.647 70.552 68.868 0.062 0.000 1.068 212 T HN 0.028 nan 8.240 nan 0.000 0.497 213 T N 3.187 117.780 114.554 0.065 0.000 2.723 213 T HA 0.245 4.595 4.350 -0.000 0.000 0.297 213 T C 1.021 175.778 174.700 0.095 0.000 0.925 213 T CA -0.522 61.621 62.100 0.071 0.000 1.030 213 T CB 0.291 69.182 68.868 0.039 0.000 0.905 213 T HN 0.360 nan 8.240 nan 0.000 0.502 214 L N 3.037 124.355 121.223 0.159 0.000 2.044 214 L HA 0.338 4.678 4.340 -0.000 0.000 0.205 214 L C 1.596 178.610 176.870 0.240 0.000 1.075 214 L CA 1.287 56.282 54.840 0.259 0.000 0.747 214 L CB -0.904 41.371 42.059 0.360 0.000 0.903 214 L HN 0.864 nan 8.230 nan 0.000 0.435 215 G N -1.876 107.004 108.800 0.134 0.000 2.341 215 G HA2 0.482 4.442 3.960 -0.000 0.000 0.299 215 G HA3 0.482 4.442 3.960 -0.000 0.000 0.299 215 G C -1.336 173.284 174.900 -0.466 0.000 1.274 215 G CA -0.943 43.895 45.100 -0.436 0.000 0.853 215 G HN -0.012 nan 8.290 nan 0.000 0.493 216 R N -1.042 119.029 120.500 -0.715 0.000 2.854 216 R HA 0.715 5.055 4.340 -0.000 0.000 0.271 216 R C -0.724 175.393 176.300 -0.306 0.000 0.996 216 R CA -0.868 55.016 56.100 -0.360 0.000 0.961 216 R CB 2.409 32.567 30.300 -0.236 0.000 1.182 216 R HN 0.355 nan 8.270 nan 0.000 0.479 217 I N 2.705 123.235 120.570 -0.067 0.000 2.321 217 I HA 0.267 4.436 4.170 -0.000 0.000 0.291 217 I C -0.216 175.960 176.117 0.098 0.000 0.998 217 I CA -0.603 60.748 61.300 0.085 0.000 1.227 217 I CB 1.293 39.338 38.000 0.074 0.000 1.368 217 I HN 0.321 nan 8.210 nan 0.000 0.466 218 M N 4.990 124.667 119.600 0.128 0.000 2.409 218 M HA 0.627 5.107 4.480 -0.000 0.000 0.329 218 M C -0.159 176.288 176.300 0.244 0.000 1.180 218 M CA -0.514 54.864 55.300 0.130 0.000 1.053 218 M CB 1.634 34.258 32.600 0.041 0.000 1.586 218 M HN 0.603 nan 8.290 nan 0.000 0.461 219 A N 2.120 125.062 122.820 0.204 0.000 2.422 219 A HA 0.719 5.039 4.320 -0.000 0.000 0.302 219 A C -1.122 176.517 177.584 0.091 0.000 1.041 219 A CA -0.688 51.443 52.037 0.155 0.000 0.708 219 A CB 1.457 20.751 19.000 0.491 0.000 1.257 219 A HN 0.813 nan 8.150 nan 0.000 0.414 220 E N 1.058 121.234 120.200 -0.041 0.000 2.218 220 E HA 0.563 4.913 4.350 -0.000 0.000 0.263 220 E C -1.580 174.995 176.600 -0.042 0.000 0.879 220 E CA -0.437 55.929 56.400 -0.058 0.000 0.762 220 E CB 1.886 31.618 29.700 0.054 0.000 1.166 220 E HN 0.681 nan 8.360 nan 0.000 0.415 221 Y N 0.672 120.912 120.300 -0.100 0.000 2.677 221 Y HA 0.745 5.295 4.550 -0.000 0.000 0.334 221 Y C -1.633 173.954 175.900 -0.521 0.000 1.154 221 Y CA -1.619 56.292 58.100 -0.315 0.000 1.070 221 Y CB 1.298 39.760 38.460 0.004 0.000 1.294 221 Y HN 0.333 nan 8.280 nan 0.000 0.475 222 L N 2.457 123.366 121.223 -0.523 0.000 2.482 222 L HA 0.707 5.047 4.340 -0.000 0.000 0.269 222 L C -1.872 174.985 176.870 -0.022 0.000 0.967 222 L CA -0.792 53.821 54.840 -0.379 0.000 0.851 222 L CB 1.503 43.104 42.059 -0.764 0.000 1.242 222 L HN 0.705 nan 8.230 nan 0.000 0.404 223 V N 4.427 124.449 119.914 0.180 0.000 2.656 223 V HA 0.507 4.627 4.120 -0.000 0.000 0.307 223 V C -0.280 175.931 176.094 0.196 0.000 1.051 223 V CA -0.739 61.701 62.300 0.233 0.000 0.893 223 V CB 2.344 34.345 31.823 0.296 0.000 0.999 223 V HN 0.698 nan 8.190 nan 0.000 0.426 224 E N 4.499 124.831 120.200 0.221 0.000 2.134 224 E HA 0.604 4.954 4.350 -0.000 0.000 0.278 224 E C -1.324 175.473 176.600 0.329 0.000 0.959 224 E CA -0.491 56.047 56.400 0.229 0.000 0.783 224 E CB 1.897 31.743 29.700 0.242 0.000 1.095 224 E HN 0.419 nan 8.360 nan 0.000 0.399 225 L N 1.937 123.211 121.223 0.085 0.000 2.334 225 L HA 0.650 4.990 4.340 -0.000 0.000 0.270 225 L C 0.203 176.939 176.870 -0.223 0.000 1.018 225 L CA -0.426 54.359 54.840 -0.092 0.000 0.811 225 L CB 2.055 43.730 42.059 -0.640 0.000 1.271 225 L HN 0.445 nan 8.230 nan 0.000 0.443 226 T N -1.239 113.230 114.554 -0.141 0.000 2.802 226 T HA 0.347 4.697 4.350 -0.000 0.000 0.311 226 T C -1.947 172.811 174.700 0.097 0.000 1.405 226 T CA -0.482 61.551 62.100 -0.111 0.000 1.016 226 T CB 0.914 69.516 68.868 -0.444 0.000 1.352 226 T HN 0.684 nan 8.240 nan 0.000 0.498 227 D N 2.020 122.466 120.400 0.076 0.000 3.187 227 D HA -0.078 4.562 4.640 -0.000 0.000 0.244 227 D C -2.439 173.920 176.300 0.098 0.000 1.114 227 D CA 0.288 54.318 54.000 0.050 0.000 0.920 227 D CB -0.485 40.298 40.800 -0.028 0.000 0.970 227 D HN 0.502 nan 8.370 nan 0.000 0.418 228 P HA 0.066 nan 4.420 nan 0.000 0.266 228 P C -0.069 177.114 177.300 -0.195 0.000 1.193 228 P CA -0.022 62.900 63.100 -0.297 0.000 0.770 228 P CB 0.957 32.455 31.700 -0.337 0.000 0.836 229 V N 1.100 120.867 119.914 -0.245 0.000 2.932 229 V HA 0.175 4.295 4.120 -0.000 0.000 0.307 229 V C -0.157 175.846 176.094 -0.152 0.000 1.147 229 V CA -0.837 61.376 62.300 -0.144 0.000 0.951 229 V CB 1.933 33.704 31.823 -0.087 0.000 1.031 229 V HN 0.533 nan 8.190 nan 0.000 0.426 230 D N 2.069 122.403 120.400 -0.109 0.000 2.450 230 D HA 0.125 4.765 4.640 -0.000 0.000 0.247 230 D C 1.083 177.330 176.300 -0.089 0.000 1.162 230 D CA 0.210 54.151 54.000 -0.097 0.000 0.879 230 D CB 1.666 42.423 40.800 -0.071 0.000 1.163 230 D HN 0.264 nan 8.370 nan 0.000 0.472 231 V N 3.356 123.213 119.914 -0.095 0.000 2.324 231 V HA -0.310 3.810 4.120 -0.000 0.000 0.250 231 V C 2.368 178.425 176.094 -0.062 0.000 1.060 231 V CA 2.380 64.630 62.300 -0.083 0.000 1.042 231 V CB -1.147 30.625 31.823 -0.085 0.000 0.650 231 V HN 0.725 nan 8.190 nan 0.000 0.450 232 T N 0.427 114.948 114.554 -0.055 0.000 2.746 232 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 232 T C 1.843 176.521 174.700 -0.037 0.000 1.039 232 T CA 1.889 63.963 62.100 -0.043 0.000 1.142 232 T CB -0.291 68.553 68.868 -0.039 0.000 0.866 232 T HN 0.389 nan 8.240 nan 0.000 0.444 233 I N 1.143 121.690 120.570 -0.039 0.000 2.202 233 I HA -0.067 4.103 4.170 -0.000 0.000 0.242 233 I C 1.249 177.349 176.117 -0.028 0.000 1.091 233 I CA 0.552 61.833 61.300 -0.032 0.000 1.368 233 I CB -0.422 37.558 38.000 -0.033 0.000 1.058 233 I HN 0.162 nan 8.210 nan 0.000 0.410 234 N N 2.440 121.119 118.700 -0.035 0.000 2.406 234 N HA 0.085 4.825 4.740 -0.000 0.000 0.269 234 N C -0.756 174.738 175.510 -0.027 0.000 1.210 234 N CA 0.684 53.718 53.050 -0.027 0.000 0.966 234 N CB 0.083 38.548 38.487 -0.035 0.000 1.293 234 N HN 0.323 nan 8.380 nan 0.000 0.491 235 Q N 0.000 119.790 119.800 -0.017 0.000 2.315 235 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 235 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 235 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 235 Q HN 0.000 nan 8.270 nan 0.000 0.481