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 1pah_1_A DATA FIRST_RESID 117 DATA SEQUENCE TVPWFPRTIQ ELDRFANQIL SYGAELDADH PGFKDPVYRA RRKQFADIAY DATA SEQUENCE NYRHGQPIPR VEYMEEEKKT WGTVFKTLKS LYKTHACYEY NHIFPLLEKY DATA SEQUENCE CGFHEDNIPQ LEDVSQFLQT CTGFRLRPVA GLLSSRDFLG GLAFRVFHCT DATA SEQUENCE QYIRHGSKPM YTPEPDICHE LLGHVPLFSD RSFAQFSQEI GLASLGAPDE DATA SEQUENCE YIEKLATIYW FTVEFGLCKQ GDSIKAYGAG LLSSFGELQY CLSEKPKLLP DATA SEQUENCE LELEKTAIQN YTVTEFQPLY YVAESFNDAK EKVRNFAATI PRPFSVRYDP DATA SEQUENCE YTQRIEVL 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 117 T HA 0.000 nan 4.350 nan 0.000 0.228 117 T C 0.000 174.779 174.700 0.132 0.000 1.109 117 T CA 0.000 62.161 62.100 0.103 0.000 1.349 117 T CB 0.000 68.929 68.868 0.101 0.000 0.612 118 V N 3.561 123.579 119.914 0.174 0.000 2.540 118 V HA 0.641 4.788 4.120 0.044 0.000 0.302 118 V C -1.950 174.300 176.094 0.259 0.000 1.035 118 V CA -1.463 60.982 62.300 0.242 0.000 0.873 118 V CB 1.964 34.006 31.823 0.365 0.000 0.992 118 V HN 0.813 nan 8.190 nan 0.000 0.428 119 P HA 0.075 nan 4.420 nan 0.000 0.271 119 P C -0.707 176.826 177.300 0.389 0.000 1.218 119 P CA -0.395 62.887 63.100 0.303 0.000 0.780 119 P CB 0.618 32.479 31.700 0.268 0.000 0.901 120 W N 4.976 126.377 121.300 0.168 0.000 2.223 120 W HA 0.319 5.005 4.660 0.043 0.000 0.334 120 W C -0.820 175.854 176.519 0.258 0.000 1.334 120 W CA 0.227 57.631 57.345 0.099 0.000 1.246 120 W CB -0.014 29.478 29.460 0.052 0.000 1.184 120 W HN 0.335 nan 8.180 nan 0.000 0.563 121 F N 5.423 124.848 119.950 -0.875 0.000 2.588 121 F HA 0.687 5.240 4.527 0.043 0.000 0.310 121 F C -2.510 172.448 175.800 -1.404 0.000 1.082 121 F CA -3.597 53.882 58.000 -0.869 0.000 0.929 121 F CB 0.558 39.394 39.000 -0.274 0.000 1.254 121 F HN 0.105 nan 8.300 nan 0.000 0.455 122 P HA 0.249 nan 4.420 nan 0.000 0.271 122 P C -0.512 176.774 177.300 -0.024 0.000 1.218 122 P CA -0.134 62.628 63.100 -0.563 0.000 0.780 122 P CB 1.643 33.104 31.700 -0.397 0.000 0.901 123 R N 0.044 120.529 120.500 -0.026 0.000 2.335 123 R HA 0.150 4.516 4.340 0.044 0.000 0.210 123 R C 0.660 177.125 176.300 0.274 0.000 0.892 123 R CA 0.509 56.691 56.100 0.136 0.000 1.048 123 R CB 0.406 30.681 30.300 -0.042 0.000 1.067 123 R HN 0.645 nan 8.270 nan 0.000 0.524 124 T N -3.747 110.904 114.554 0.162 0.000 2.906 124 T HA 0.285 4.661 4.350 0.044 0.000 0.295 124 T C 0.821 175.374 174.700 -0.245 0.000 1.075 124 T CA -0.828 61.359 62.100 0.144 0.000 1.005 124 T CB 1.660 70.538 68.868 0.018 0.000 1.136 124 T HN -0.033 nan 8.240 nan 0.000 0.498 125 I N 0.700 121.121 120.570 -0.249 0.000 2.361 125 I HA -0.160 4.036 4.170 0.044 0.000 0.251 125 I C 2.673 178.322 176.117 -0.780 0.000 1.133 125 I CA 1.490 62.364 61.300 -0.710 0.000 1.413 125 I CB -0.069 37.725 38.000 -0.343 0.000 1.073 125 I HN 0.897 nan 8.210 nan 0.000 0.424 126 Q N 0.484 119.966 119.800 -0.530 0.000 2.230 126 Q HA -0.248 4.119 4.340 0.044 0.000 0.202 126 Q C 1.883 177.715 176.000 -0.281 0.000 0.963 126 Q CA 1.283 56.865 55.803 -0.368 0.000 0.866 126 Q CB -0.015 28.634 28.738 -0.148 0.000 0.931 126 Q HN 0.530 nan 8.270 nan 0.000 0.452 127 E N 0.073 120.108 120.200 -0.276 0.000 2.401 127 E HA -0.139 4.237 4.350 0.044 0.000 0.199 127 E C 1.598 178.026 176.600 -0.287 0.000 1.023 127 E CA 0.324 56.632 56.400 -0.154 0.000 0.859 127 E CB 0.025 29.709 29.700 -0.026 0.000 0.780 127 E HN 0.452 nan 8.360 nan 0.000 0.523 128 L N 0.713 121.603 121.223 -0.555 0.000 2.362 128 L HA -0.165 4.201 4.340 0.044 0.000 0.219 128 L C 1.508 178.044 176.870 -0.556 0.000 1.134 128 L CA 0.500 54.826 54.840 -0.858 0.000 0.807 128 L CB -0.265 41.391 42.059 -0.671 0.000 0.927 128 L HN 0.060 nan 8.230 nan 0.000 0.447 129 D N 0.333 120.567 120.400 -0.277 0.000 2.265 129 D HA -0.141 4.525 4.640 0.044 0.000 0.208 129 D C 2.153 178.397 176.300 -0.093 0.000 0.977 129 D CA 0.766 54.686 54.000 -0.134 0.000 0.871 129 D CB 0.019 40.749 40.800 -0.117 0.000 0.925 129 D HN 0.287 nan 8.370 nan 0.000 0.485 130 R N -0.108 120.334 120.500 -0.095 0.000 2.235 130 R HA -0.026 4.340 4.340 0.044 0.000 0.213 130 R C 1.783 178.197 176.300 0.191 0.000 1.059 130 R CA 0.176 56.267 56.100 -0.015 0.000 0.997 130 R CB -0.463 29.774 30.300 -0.105 0.000 0.884 130 R HN 0.233 nan 8.270 nan 0.000 0.462 131 F N 1.645 121.639 119.950 0.074 0.000 2.216 131 F HA -0.034 4.519 4.527 0.043 0.000 0.300 131 F C 2.533 178.362 175.800 0.047 0.000 1.085 131 F CA 0.357 58.400 58.000 0.072 0.000 1.326 131 F CB -1.154 37.882 39.000 0.060 0.000 1.027 131 F HN 0.040 nan 8.300 nan 0.000 0.497 132 A N 0.281 123.233 122.820 0.221 0.000 2.076 132 A HA -0.199 4.147 4.320 0.044 0.000 0.220 132 A C 1.819 179.497 177.584 0.158 0.000 1.160 132 A CA 1.668 53.781 52.037 0.127 0.000 0.653 132 A CB -0.731 18.208 19.000 -0.102 0.000 0.801 132 A HN 0.379 nan 8.150 nan 0.000 0.455 133 N N 0.004 118.774 118.700 0.117 0.000 2.336 133 N HA -0.007 4.759 4.740 0.044 0.000 0.189 133 N C 0.115 175.693 175.510 0.113 0.000 1.113 133 N CA 0.531 53.658 53.050 0.130 0.000 0.858 133 N CB 0.260 38.782 38.487 0.058 0.000 0.970 133 N HN 0.831 nan 8.380 nan 0.000 0.471 134 Q N 0.446 120.316 119.800 0.115 0.000 2.227 134 Q HA 0.308 4.675 4.340 0.044 0.000 0.332 134 Q C -0.058 175.977 176.000 0.058 0.000 0.878 134 Q CA -0.278 55.572 55.803 0.077 0.000 1.120 134 Q CB 0.133 28.910 28.738 0.065 0.000 1.315 134 Q HN 0.273 nan 8.270 nan 0.000 0.414 135 I N -2.797 117.819 120.570 0.078 0.000 2.947 135 I HA 0.530 4.727 4.170 0.044 0.000 0.314 135 I C -0.342 175.801 176.117 0.044 0.000 1.028 135 I CA -1.689 59.647 61.300 0.060 0.000 1.077 135 I CB 0.943 38.996 38.000 0.089 0.000 1.274 135 I HN -0.001 nan 8.210 nan 0.000 0.485 136 L N 2.933 124.181 121.223 0.042 0.000 2.433 136 L HA 0.277 4.643 4.340 0.044 0.000 0.275 136 L C 0.968 177.817 176.870 -0.035 0.000 1.128 136 L CA 0.841 55.709 54.840 0.047 0.000 0.875 136 L CB 0.832 42.937 42.059 0.076 0.000 1.171 136 L HN 0.775 nan 8.230 nan 0.000 0.463 137 S N 3.949 119.547 115.700 -0.170 0.000 2.561 137 S HA 0.059 4.555 4.470 0.044 0.000 0.225 137 S C -0.337 173.802 174.600 -0.768 0.000 0.977 137 S CA 0.584 58.493 58.200 -0.483 0.000 0.926 137 S CB -0.359 62.455 63.200 -0.644 0.000 0.769 137 S HN 0.580 nan 8.310 nan 0.000 0.533 138 Y N 1.714 122.025 120.300 0.018 0.000 2.721 138 Y HA 0.528 5.104 4.550 0.043 0.000 0.328 138 Y C 0.988 176.902 175.900 0.023 0.000 1.003 138 Y CA -1.266 56.844 58.100 0.018 0.000 1.275 138 Y CB -0.019 38.453 38.460 0.020 0.000 1.097 138 Y HN 0.045 nan 8.280 nan 0.000 0.514 139 G N 0.741 109.570 108.800 0.050 0.000 2.630 139 G HA2 0.216 4.202 3.960 0.044 0.000 0.236 139 G HA3 0.216 4.202 3.960 0.044 0.000 0.236 139 G C 0.966 175.912 174.900 0.075 0.000 1.248 139 G CA 0.073 45.197 45.100 0.040 0.000 0.844 139 G HN 0.810 nan 8.290 nan 0.000 0.588 140 A N 0.309 123.181 122.820 0.088 0.000 2.070 140 A HA -0.052 4.295 4.320 0.044 0.000 0.220 140 A C 2.113 179.779 177.584 0.136 0.000 1.159 140 A CA 1.791 53.917 52.037 0.148 0.000 0.656 140 A CB -0.215 18.919 19.000 0.224 0.000 0.800 140 A HN 0.789 nan 8.150 nan 0.000 0.453 141 E N 0.606 120.767 120.200 -0.065 0.000 2.478 141 E HA -0.070 4.306 4.350 0.044 0.000 0.198 141 E C 1.252 177.891 176.600 0.064 0.000 1.046 141 E CA 0.591 56.794 56.400 -0.328 0.000 0.870 141 E CB -0.334 29.156 29.700 -0.351 0.000 0.818 141 E HN 0.660 nan 8.360 nan 0.000 0.527 142 L N 0.711 122.015 121.223 0.134 0.000 2.567 142 L HA 0.177 4.543 4.340 0.044 0.000 0.225 142 L C 0.128 177.097 176.870 0.165 0.000 1.119 142 L CA -0.146 54.854 54.840 0.267 0.000 0.871 142 L CB -0.032 42.150 42.059 0.205 0.000 1.036 142 L HN -0.139 nan 8.230 nan 0.000 0.459 143 D N 0.638 121.036 120.400 -0.004 0.000 2.308 143 D HA 0.216 4.882 4.640 0.044 0.000 0.251 143 D C 1.033 176.897 176.300 -0.727 0.000 1.127 143 D CA 0.154 54.009 54.000 -0.242 0.000 0.876 143 D CB 1.991 42.759 40.800 -0.054 0.000 1.176 143 D HN -0.006 nan 8.370 nan 0.000 0.446 144 A N 3.300 125.469 122.820 -1.085 0.000 2.084 144 A HA -0.204 4.143 4.320 0.044 0.000 0.221 144 A C 1.603 178.909 177.584 -0.463 0.000 1.161 144 A CA 1.584 52.846 52.037 -1.292 0.000 0.653 144 A CB -0.320 18.292 19.000 -0.647 0.000 0.802 144 A HN 0.729 nan 8.150 nan 0.000 0.457 145 D N -1.407 118.844 120.400 -0.249 0.000 2.323 145 D HA -0.113 4.554 4.640 0.044 0.000 0.209 145 D C 0.658 176.971 176.300 0.023 0.000 0.973 145 D CA 0.089 54.044 54.000 -0.075 0.000 0.874 145 D CB -0.553 40.222 40.800 -0.042 0.000 0.930 145 D HN 0.649 nan 8.370 nan 0.000 0.521 146 H N 1.547 120.601 119.070 -0.027 0.000 2.848 146 H HA 0.080 4.663 4.556 0.044 0.000 0.341 146 H C -1.517 173.842 175.328 0.052 0.000 1.060 146 H CA -0.996 55.093 56.048 0.068 0.000 1.444 146 H CB 1.525 31.354 29.762 0.112 0.000 1.446 146 H HN -0.223 nan 8.280 nan 0.000 0.583 147 P HA -0.095 nan 4.420 nan 0.000 0.218 147 P C 0.741 177.846 177.300 -0.325 0.000 1.146 147 P CA 1.726 64.769 63.100 -0.095 0.000 0.813 147 P CB 0.354 32.021 31.700 -0.055 0.000 0.778 148 G N -2.550 106.234 108.800 -0.027 0.000 3.502 148 G HA2 -0.034 3.953 3.960 0.044 0.000 0.267 148 G HA3 -0.034 3.953 3.960 0.044 0.000 0.267 148 G C 0.757 175.679 174.900 0.036 0.000 1.090 148 G CA -0.309 44.521 45.100 -0.451 0.000 0.795 148 G HN 0.079 nan 8.290 nan 0.000 0.535 149 F N 1.922 121.872 119.950 -0.001 0.000 2.095 149 F HA 0.003 4.560 4.527 0.051 0.000 0.298 149 F C 2.062 177.872 175.800 0.017 0.000 1.104 149 F CA 1.377 59.393 58.000 0.027 0.000 1.232 149 F CB 0.247 39.278 39.000 0.051 0.000 0.987 149 F HN 0.065 nan 8.300 nan 0.000 0.475 150 K N -0.206 120.132 120.400 -0.104 0.000 2.505 150 K HA -0.019 4.328 4.320 0.044 0.000 0.192 150 K C -0.233 176.308 176.600 -0.098 0.000 1.025 150 K CA 0.239 56.410 56.287 -0.193 0.000 1.086 150 K CB -0.199 32.271 32.500 -0.050 0.000 0.840 150 K HN 0.069 nan 8.250 nan 0.000 0.514 151 D N 1.060 121.438 120.400 -0.037 0.000 2.443 151 D HA 0.081 4.748 4.640 0.044 0.000 0.221 151 D C -1.691 174.663 176.300 0.092 0.000 1.097 151 D CA -2.546 51.500 54.000 0.077 0.000 0.865 151 D CB 1.349 42.276 40.800 0.211 0.000 1.034 151 D HN -0.084 nan 8.370 nan 0.000 0.511 152 P HA -0.151 nan 4.420 nan 0.000 0.218 152 P C 1.565 178.896 177.300 0.051 0.000 1.148 152 P CA 0.459 63.569 63.100 0.016 0.000 0.822 152 P CB 0.598 32.294 31.700 -0.007 0.000 0.784 153 V N -0.991 118.978 119.914 0.091 0.000 2.358 153 V HA -0.237 3.910 4.120 0.044 0.000 0.246 153 V C 2.618 178.790 176.094 0.131 0.000 1.047 153 V CA 1.627 63.984 62.300 0.094 0.000 1.035 153 V CB -1.459 30.429 31.823 0.108 0.000 0.658 153 V HN -0.029 nan 8.190 nan 0.000 0.452 154 Y N 1.188 121.550 120.300 0.104 0.000 2.145 154 Y HA -0.257 4.307 4.550 0.024 0.000 0.286 154 Y C 2.711 178.656 175.900 0.075 0.000 1.145 154 Y CA 2.112 60.300 58.100 0.146 0.000 1.148 154 Y CB -0.221 38.398 38.460 0.266 0.000 0.981 154 Y HN 0.061 nan 8.280 nan 0.000 0.507 155 R N 0.336 120.893 120.500 0.095 0.000 2.103 155 R HA -0.191 4.176 4.340 0.044 0.000 0.242 155 R C 2.428 178.681 176.300 -0.079 0.000 1.142 155 R CA 1.661 57.750 56.100 -0.019 0.000 0.960 155 R CB -0.988 29.310 30.300 -0.004 0.000 0.858 155 R HN 0.471 nan 8.270 nan 0.000 0.439 156 A N -0.169 122.619 122.820 -0.052 0.000 1.898 156 A HA -0.149 4.197 4.320 0.044 0.000 0.216 156 A C 2.128 179.650 177.584 -0.103 0.000 1.181 156 A CA 1.632 53.629 52.037 -0.066 0.000 0.620 156 A CB -0.441 18.533 19.000 -0.043 0.000 0.819 156 A HN 0.220 nan 8.150 nan 0.000 0.442 157 R N -0.214 120.219 120.500 -0.111 0.000 2.081 157 R HA -0.044 4.322 4.340 0.044 0.000 0.235 157 R C 2.200 178.433 176.300 -0.111 0.000 1.131 157 R CA 1.450 57.469 56.100 -0.135 0.000 0.960 157 R CB -0.373 29.888 30.300 -0.066 0.000 0.856 157 R HN 0.373 nan 8.270 nan 0.000 0.436 158 R N 0.565 120.950 120.500 -0.192 0.000 2.081 158 R HA -0.071 4.296 4.340 0.044 0.000 0.235 158 R C 1.962 178.231 176.300 -0.052 0.000 1.131 158 R CA 0.998 57.009 56.100 -0.149 0.000 0.960 158 R CB -0.477 29.608 30.300 -0.360 0.000 0.856 158 R HN 0.123 nan 8.270 nan 0.000 0.436 159 K N 1.417 121.763 120.400 -0.090 0.000 2.097 159 K HA -0.174 4.173 4.320 0.044 0.000 0.206 159 K C 1.941 178.503 176.600 -0.062 0.000 1.049 159 K CA 1.310 57.555 56.287 -0.070 0.000 0.933 159 K CB -0.093 32.360 32.500 -0.079 0.000 0.717 159 K HN 0.284 nan 8.250 nan 0.000 0.442 160 Q N -0.970 118.758 119.800 -0.120 0.000 2.084 160 Q HA -0.138 4.229 4.340 0.044 0.000 0.202 160 Q C 1.913 177.811 176.000 -0.170 0.000 0.978 160 Q CA 1.511 57.197 55.803 -0.195 0.000 0.844 160 Q CB -0.109 28.425 28.738 -0.340 0.000 0.898 160 Q HN 0.174 nan 8.270 nan 0.000 0.426 161 F N 0.172 120.123 119.950 0.002 0.000 2.186 161 F HA -0.048 4.506 4.527 0.045 0.000 0.299 161 F C 2.340 178.194 175.800 0.089 0.000 1.090 161 F CA 1.014 59.053 58.000 0.065 0.000 1.307 161 F CB -0.715 38.377 39.000 0.153 0.000 1.019 161 F HN 0.193 nan 8.300 nan 0.000 0.489 162 A N -0.143 122.813 122.820 0.228 0.000 1.933 162 A HA -0.183 4.163 4.320 0.044 0.000 0.218 162 A C 1.985 179.664 177.584 0.159 0.000 1.175 162 A CA 2.014 54.152 52.037 0.167 0.000 0.628 162 A CB -0.769 18.266 19.000 0.059 0.000 0.814 162 A HN 0.252 nan 8.150 nan 0.000 0.444 163 D N -0.018 120.439 120.400 0.095 0.000 2.144 163 D HA -0.095 4.571 4.640 0.044 0.000 0.200 163 D C 1.813 178.211 176.300 0.164 0.000 0.978 163 D CA 1.020 55.083 54.000 0.105 0.000 0.833 163 D CB -0.320 40.497 40.800 0.028 0.000 0.961 163 D HN 0.528 nan 8.370 nan 0.000 0.470 164 I N 1.024 121.678 120.570 0.141 0.000 2.226 164 I HA -0.253 3.944 4.170 0.044 0.000 0.245 164 I C 2.428 178.676 176.117 0.218 0.000 1.100 164 I CA 1.070 62.465 61.300 0.158 0.000 1.374 164 I CB -0.149 37.941 38.000 0.150 0.000 1.057 164 I HN -0.071 nan 8.210 nan 0.000 0.413 165 A N -0.131 122.832 122.820 0.239 0.000 1.898 165 A HA -0.269 4.077 4.320 0.044 0.000 0.216 165 A C 2.283 180.036 177.584 0.282 0.000 1.181 165 A CA 1.363 53.547 52.037 0.246 0.000 0.620 165 A CB -1.011 18.133 19.000 0.240 0.000 0.819 165 A HN 0.479 nan 8.150 nan 0.000 0.442 166 Y N 1.321 121.706 120.300 0.142 0.000 2.207 166 Y HA -0.172 4.405 4.550 0.044 0.000 0.287 166 Y C 1.793 177.756 175.900 0.105 0.000 1.156 166 Y CA 2.078 60.245 58.100 0.112 0.000 1.182 166 Y CB -0.029 38.472 38.460 0.069 0.000 0.979 166 Y HN 0.330 nan 8.280 nan 0.000 0.521 167 N N -1.084 117.711 118.700 0.157 0.000 2.398 167 N HA -0.103 4.663 4.740 0.044 0.000 0.188 167 N C -0.536 174.997 175.510 0.039 0.000 1.122 167 N CA 0.103 53.185 53.050 0.053 0.000 0.866 167 N CB -0.345 38.202 38.487 0.100 0.000 0.970 167 N HN 0.287 nan 8.380 nan 0.000 0.462 168 Y N 1.741 122.041 120.300 0.001 0.000 2.511 168 Y HA 0.169 4.745 4.550 0.044 0.000 0.332 168 Y C 0.183 176.067 175.900 -0.026 0.000 1.177 168 Y CA -0.084 58.017 58.100 0.001 0.000 1.422 168 Y CB 0.330 38.809 38.460 0.033 0.000 1.271 168 Y HN -0.202 nan 8.280 nan 0.000 0.550 169 R N 3.427 123.397 120.500 -0.884 0.000 2.686 169 R HA 0.237 4.603 4.340 0.044 0.000 0.286 169 R C -1.392 174.415 176.300 -0.821 0.000 0.969 169 R CA -1.024 54.721 56.100 -0.591 0.000 0.898 169 R CB 0.593 30.684 30.300 -0.348 0.000 1.183 169 R HN 0.840 nan 8.270 nan 0.000 0.456 170 H N 1.109 119.921 119.070 -0.431 0.000 3.038 170 H HA 0.223 4.806 4.556 0.044 0.000 0.338 170 H C 1.199 176.398 175.328 -0.214 0.000 1.041 170 H CA 2.231 58.132 56.048 -0.245 0.000 1.394 170 H CB 0.569 30.243 29.762 -0.145 0.000 1.357 170 H HN 0.771 nan 8.280 nan 0.000 0.600 171 G N 2.965 111.175 108.800 -0.983 0.000 2.217 171 G HA2 -0.265 3.721 3.960 0.044 0.000 0.246 171 G HA3 -0.265 3.721 3.960 0.044 0.000 0.246 171 G C 0.135 174.865 174.900 -0.284 0.000 0.990 171 G CA 0.320 45.056 45.100 -0.606 0.000 0.627 171 G HN 0.755 nan 8.290 nan 0.000 0.522 172 Q N 1.456 121.084 119.800 -0.286 0.000 2.227 172 Q HA 0.506 4.872 4.340 0.044 0.000 0.245 172 Q C -2.212 173.841 176.000 0.089 0.000 0.926 172 Q CA -1.768 53.955 55.803 -0.134 0.000 0.895 172 Q CB 1.567 30.170 28.738 -0.226 0.000 1.230 172 Q HN 0.286 nan 8.270 nan 0.000 0.450 173 P HA 0.092 nan 4.420 nan 0.000 0.275 173 P C -0.647 176.783 177.300 0.216 0.000 1.228 173 P CA 0.040 63.213 63.100 0.122 0.000 0.786 173 P CB 0.643 32.381 31.700 0.064 0.000 0.927 174 I N 3.890 124.544 120.570 0.140 0.000 2.533 174 I HA 0.098 4.294 4.170 0.044 0.000 0.284 174 I C -1.776 174.382 176.117 0.068 0.000 1.109 174 I CA -1.989 59.342 61.300 0.051 0.000 1.412 174 I CB -0.177 37.754 38.000 -0.116 0.000 1.396 174 I HN 0.170 nan 8.210 nan 0.000 0.543 175 P HA 0.072 nan 4.420 nan 0.000 0.264 175 P C -0.648 176.676 177.300 0.040 0.000 1.183 175 P CA 0.046 63.184 63.100 0.064 0.000 0.763 175 P CB 0.420 32.163 31.700 0.072 0.000 0.807 176 R N 1.427 121.939 120.500 0.021 0.000 2.459 176 R HA 0.553 4.919 4.340 0.044 0.000 0.281 176 R C -0.599 175.680 176.300 -0.034 0.000 1.050 176 R CA -0.636 55.468 56.100 0.007 0.000 1.055 176 R CB 0.840 31.143 30.300 0.004 0.000 1.045 176 R HN 0.237 nan 8.270 nan 0.000 0.495 177 V N 1.826 121.692 119.914 -0.080 0.000 2.789 177 V HA 0.189 4.335 4.120 0.044 0.000 0.311 177 V C -0.541 175.392 176.094 -0.268 0.000 1.073 177 V CA -0.775 61.401 62.300 -0.207 0.000 0.921 177 V CB 1.990 33.646 31.823 -0.277 0.000 1.009 177 V HN 0.723 nan 8.190 nan 0.000 0.426 178 E N 2.842 122.912 120.200 -0.217 0.000 2.105 178 E HA 0.317 4.694 4.350 0.044 0.000 0.285 178 E C -1.444 175.061 176.600 -0.160 0.000 1.055 178 E CA -0.363 55.962 56.400 -0.124 0.000 0.843 178 E CB 0.575 30.234 29.700 -0.069 0.000 1.067 178 E HN 0.571 nan 8.360 nan 0.000 0.398 179 Y N 3.026 123.344 120.300 0.030 0.000 2.304 179 Y HA 0.124 4.696 4.550 0.037 0.000 0.327 179 Y C 0.980 176.907 175.900 0.045 0.000 1.209 179 Y CA -0.171 57.966 58.100 0.061 0.000 1.299 179 Y CB 0.764 39.243 38.460 0.033 0.000 1.249 179 Y HN 0.418 nan 8.280 nan 0.000 0.519 180 M N 2.012 121.745 119.600 0.221 0.000 2.198 180 M HA 0.030 4.537 4.480 0.044 0.000 0.315 180 M C 1.314 177.698 176.300 0.140 0.000 1.134 180 M CA -0.232 55.153 55.300 0.141 0.000 1.171 180 M CB 0.573 33.249 32.600 0.127 0.000 1.413 180 M HN 0.685 nan 8.290 nan 0.000 0.467 181 E N 1.216 121.474 120.200 0.097 0.000 2.058 181 E HA -0.201 4.175 4.350 0.044 0.000 0.194 181 E C 1.684 178.338 176.600 0.089 0.000 0.997 181 E CA 1.779 58.229 56.400 0.083 0.000 0.801 181 E CB -0.215 29.522 29.700 0.062 0.000 0.746 181 E HN 0.612 nan 8.360 nan 0.000 0.450 182 E N 0.969 121.221 120.200 0.088 0.000 2.085 182 E HA -0.181 4.196 4.350 0.044 0.000 0.194 182 E C 2.028 178.690 176.600 0.103 0.000 0.994 182 E CA 1.301 57.749 56.400 0.080 0.000 0.801 182 E CB -0.170 29.574 29.700 0.073 0.000 0.743 182 E HN 0.381 nan 8.360 nan 0.000 0.453 183 E N 0.242 120.532 120.200 0.149 0.000 2.072 183 E HA -0.155 4.221 4.350 0.044 0.000 0.191 183 E C 1.952 178.633 176.600 0.135 0.000 0.985 183 E CA 0.955 57.464 56.400 0.180 0.000 0.801 183 E CB -0.034 29.843 29.700 0.294 0.000 0.750 183 E HN 0.097 nan 8.360 nan 0.000 0.452 184 K N 0.946 121.418 120.400 0.119 0.000 2.097 184 K HA -0.113 4.233 4.320 0.044 0.000 0.206 184 K C 1.991 178.684 176.600 0.155 0.000 1.049 184 K CA 1.025 57.377 56.287 0.107 0.000 0.933 184 K CB 0.096 32.646 32.500 0.084 0.000 0.717 184 K HN -0.055 nan 8.250 nan 0.000 0.442 185 K N -0.197 120.270 120.400 0.112 0.000 2.032 185 K HA -0.120 4.226 4.320 0.044 0.000 0.209 185 K C 2.129 178.780 176.600 0.084 0.000 1.048 185 K CA 1.877 58.215 56.287 0.085 0.000 0.927 185 K CB -0.199 32.336 32.500 0.059 0.000 0.712 185 K HN 0.135 nan 8.250 nan 0.000 0.441 186 T N 0.845 115.457 114.554 0.096 0.000 2.684 186 T HA -0.209 4.167 4.350 0.044 0.000 0.267 186 T C 1.246 176.007 174.700 0.103 0.000 1.036 186 T CA 1.314 63.466 62.100 0.087 0.000 1.148 186 T CB -0.347 68.584 68.868 0.105 0.000 0.863 186 T HN 0.478 nan 8.240 nan 0.000 0.436 187 W N 2.154 123.437 121.300 -0.028 0.000 2.335 187 W HA -0.141 4.544 4.660 0.041 0.000 0.311 187 W C 2.268 178.787 176.519 -0.000 0.000 1.213 187 W CA 1.310 58.628 57.345 -0.046 0.000 1.274 187 W CB -0.942 28.431 29.460 -0.146 0.000 1.148 187 W HN 0.349 nan 8.180 nan 0.000 0.498 188 G N 0.529 109.351 108.800 0.038 0.000 2.440 188 G HA2 -0.294 3.692 3.960 0.044 0.000 0.218 188 G HA3 -0.294 3.692 3.960 0.044 0.000 0.218 188 G C 1.475 176.325 174.900 -0.082 0.000 1.154 188 G CA 1.841 46.914 45.100 -0.045 0.000 0.767 188 G HN 0.316 nan 8.290 nan 0.000 0.552 189 T N 0.745 115.261 114.554 -0.064 0.000 2.708 189 T HA -0.110 4.266 4.350 0.044 0.000 0.266 189 T C 2.585 177.203 174.700 -0.136 0.000 1.037 189 T CA 1.325 63.375 62.100 -0.083 0.000 1.146 189 T CB -0.317 68.516 68.868 -0.059 0.000 0.865 189 T HN 0.063 nan 8.240 nan 0.000 0.435 190 V N 1.054 120.875 119.914 -0.155 0.000 2.295 190 V HA -0.138 4.008 4.120 0.044 0.000 0.246 190 V C 1.985 177.934 176.094 -0.242 0.000 1.049 190 V CA 1.696 63.885 62.300 -0.186 0.000 1.024 190 V CB -0.775 30.946 31.823 -0.170 0.000 0.648 190 V HN 0.394 nan 8.190 nan 0.000 0.447 191 F N 1.144 120.772 119.950 -0.538 0.000 2.046 191 F HA -0.254 4.300 4.527 0.045 0.000 0.297 191 F C 2.487 178.130 175.800 -0.262 0.000 1.123 191 F CA 2.448 60.151 58.000 -0.494 0.000 1.199 191 F CB -0.271 38.309 39.000 -0.700 0.000 0.972 191 F HN -0.036 nan 8.300 nan 0.000 0.474 192 K N -0.420 119.943 120.400 -0.062 0.000 2.063 192 K HA -0.143 4.204 4.320 0.044 0.000 0.208 192 K C 1.974 178.446 176.600 -0.212 0.000 1.048 192 K CA 2.149 58.371 56.287 -0.108 0.000 0.928 192 K CB -0.617 31.857 32.500 -0.042 0.000 0.713 192 K HN 0.281 nan 8.250 nan 0.000 0.442 193 T N 0.740 115.153 114.554 -0.236 0.000 2.821 193 T HA -0.065 4.311 4.350 0.044 0.000 0.267 193 T C 1.675 176.240 174.700 -0.225 0.000 1.046 193 T CA 1.113 63.034 62.100 -0.299 0.000 1.139 193 T CB -0.085 68.528 68.868 -0.425 0.000 0.871 193 T HN 0.099 nan 8.240 nan 0.000 0.454 194 L N 0.351 121.404 121.223 -0.282 0.000 2.179 194 L HA 0.082 4.449 4.340 0.044 0.000 0.208 194 L C 2.690 179.009 176.870 -0.918 0.000 1.096 194 L CA 0.927 55.516 54.840 -0.419 0.000 0.779 194 L CB -0.318 41.515 42.059 -0.376 0.000 0.922 194 L HN 0.142 nan 8.230 nan 0.000 0.443 195 K N 0.185 120.106 120.400 -0.797 0.000 2.160 195 K HA -0.209 4.138 4.320 0.044 0.000 0.206 195 K C 2.247 178.505 176.600 -0.569 0.000 1.047 195 K CA 1.739 57.552 56.287 -0.790 0.000 0.930 195 K CB 0.006 32.154 32.500 -0.586 0.000 0.720 195 K HN 0.395 nan 8.250 nan 0.000 0.450 196 S N 0.771 116.236 115.700 -0.392 0.000 2.400 196 S HA -0.143 4.353 4.470 0.044 0.000 0.232 196 S C 1.893 176.326 174.600 -0.280 0.000 1.025 196 S CA 1.010 59.064 58.200 -0.243 0.000 0.993 196 S CB -0.414 62.708 63.200 -0.131 0.000 0.808 196 S HN 0.291 nan 8.310 nan 0.000 0.478 197 L N -0.728 120.223 121.223 -0.452 0.000 2.341 197 L HA 0.081 4.448 4.340 0.044 0.000 0.214 197 L C 2.321 179.003 176.870 -0.314 0.000 1.115 197 L CA 0.570 55.120 54.840 -0.484 0.000 0.820 197 L CB -0.578 41.038 42.059 -0.739 0.000 0.944 197 L HN 0.201 nan 8.230 nan 0.000 0.452 198 Y N 1.536 121.653 120.300 -0.304 0.000 2.097 198 Y HA -0.289 4.287 4.550 0.043 0.000 0.282 198 Y C 2.665 178.453 175.900 -0.187 0.000 1.152 198 Y CA 1.070 58.971 58.100 -0.332 0.000 1.136 198 Y CB -0.914 37.269 38.460 -0.461 0.000 0.975 198 Y HN 0.239 nan 8.280 nan 0.000 0.498 199 K N -0.126 120.286 120.400 0.020 0.000 2.160 199 K HA -0.183 4.163 4.320 0.044 0.000 0.206 199 K C 1.565 178.178 176.600 0.022 0.000 1.047 199 K CA 2.126 58.423 56.287 0.017 0.000 0.930 199 K CB -1.155 31.347 32.500 0.003 0.000 0.720 199 K HN 0.507 nan 8.250 nan 0.000 0.450 200 T N -2.800 111.783 114.554 0.049 0.000 3.015 200 T HA 0.099 4.475 4.350 0.044 0.000 0.250 200 T C 1.220 175.896 174.700 -0.041 0.000 1.057 200 T CA 0.284 62.403 62.100 0.032 0.000 1.066 200 T CB -0.079 68.829 68.868 0.067 0.000 0.959 200 T HN 0.306 nan 8.240 nan 0.000 0.488 201 H N 1.401 120.397 119.070 -0.123 0.000 2.681 201 H HA 0.699 5.282 4.556 0.045 0.000 0.268 201 H C 1.181 176.418 175.328 -0.153 0.000 0.967 201 H CA -0.100 55.859 56.048 -0.149 0.000 1.233 201 H CB 0.034 29.677 29.762 -0.197 0.000 1.445 201 H HN 0.538 nan 8.280 nan 0.000 0.494 202 A N 1.169 123.966 122.820 -0.037 0.000 2.371 202 A HA 0.371 4.717 4.320 0.044 0.000 0.257 202 A C 0.700 178.251 177.584 -0.055 0.000 1.089 202 A CA -0.279 51.657 52.037 -0.169 0.000 0.794 202 A CB -0.148 18.572 19.000 -0.467 0.000 1.029 202 A HN 0.603 nan 8.150 nan 0.000 0.488 203 C N 1.270 120.567 119.300 -0.006 0.000 2.700 203 C HA 0.278 4.764 4.460 0.044 0.000 0.397 203 C C 1.518 176.572 174.990 0.105 0.000 1.301 203 C CA -0.119 58.941 59.018 0.070 0.000 2.219 203 C CB -0.911 26.904 27.740 0.126 0.000 2.699 203 C HN 0.932 nan 8.230 nan 0.000 0.669 204 Y N 1.789 122.100 120.300 0.018 0.000 2.069 204 Y HA -0.198 4.378 4.550 0.045 0.000 0.278 204 Y C 2.304 178.257 175.900 0.088 0.000 1.175 204 Y CA 2.762 60.883 58.100 0.035 0.000 1.134 204 Y CB -0.518 37.934 38.460 -0.013 0.000 0.965 204 Y HN 0.844 nan 8.280 nan 0.000 0.498 205 E N -0.958 119.245 120.200 0.005 0.000 2.130 205 E HA -0.275 4.101 4.350 0.044 0.000 0.196 205 E C 1.947 178.518 176.600 -0.048 0.000 0.998 205 E CA 1.771 58.154 56.400 -0.027 0.000 0.806 205 E CB -0.697 29.102 29.700 0.166 0.000 0.738 205 E HN 0.711 nan 8.360 nan 0.000 0.459 206 Y N 1.462 121.684 120.300 -0.130 0.000 2.133 206 Y HA -0.195 4.381 4.550 0.043 0.000 0.287 206 Y C 1.781 177.584 175.900 -0.163 0.000 1.134 206 Y CA 1.598 59.592 58.100 -0.176 0.000 1.133 206 Y CB -0.099 38.216 38.460 -0.241 0.000 0.987 206 Y HN 0.025 nan 8.280 nan 0.000 0.502 207 N N -0.726 118.020 118.700 0.078 0.000 2.244 207 N HA -0.220 4.546 4.740 0.044 0.000 0.183 207 N C 1.768 177.227 175.510 -0.085 0.000 1.016 207 N CA 1.646 54.703 53.050 0.011 0.000 0.866 207 N CB -0.695 37.785 38.487 -0.010 0.000 0.980 207 N HN 0.621 nan 8.380 nan 0.000 0.430 208 H N 0.263 119.132 119.070 -0.336 0.000 2.387 208 H HA 0.022 4.604 4.556 0.044 0.000 0.299 208 H C 1.910 177.146 175.328 -0.154 0.000 1.090 208 H CA 1.317 57.178 56.048 -0.312 0.000 1.332 208 H CB -0.080 29.381 29.762 -0.502 0.000 1.386 208 H HN 0.062 nan 8.280 nan 0.000 0.516 209 I N -0.622 119.840 120.570 -0.180 0.000 3.228 209 I HA -0.015 4.181 4.170 0.044 0.000 0.279 209 I C 1.620 177.583 176.117 -0.256 0.000 1.221 209 I CA 0.268 61.440 61.300 -0.214 0.000 1.458 209 I CB -0.432 37.524 38.000 -0.072 0.000 1.105 209 I HN 0.269 nan 8.210 nan 0.000 0.445 210 F N 2.655 122.372 119.950 -0.389 0.000 2.087 210 F HA -0.200 4.352 4.527 0.043 0.000 0.299 210 F C -0.601 175.056 175.800 -0.238 0.000 1.100 210 F CA 2.140 59.914 58.000 -0.376 0.000 1.226 210 F CB -1.549 37.297 39.000 -0.258 0.000 0.983 210 F HN 0.135 nan 8.300 nan 0.000 0.479 211 P HA -0.188 nan 4.420 nan 0.000 0.216 211 P C 1.979 179.232 177.300 -0.079 0.000 1.150 211 P CA 1.650 64.755 63.100 0.008 0.000 0.837 211 P CB -0.178 31.534 31.700 0.021 0.000 0.786 212 L N -1.764 119.374 121.223 -0.142 0.000 2.141 212 L HA -0.117 4.249 4.340 0.044 0.000 0.209 212 L C 2.462 179.162 176.870 -0.283 0.000 1.094 212 L CA 1.104 55.893 54.840 -0.084 0.000 0.763 212 L CB -0.874 41.157 42.059 -0.047 0.000 0.908 212 L HN -0.022 nan 8.230 nan 0.000 0.437 213 L N -0.447 120.385 121.223 -0.652 0.000 2.056 213 L HA -0.175 4.191 4.340 0.044 0.000 0.207 213 L C 2.524 179.037 176.870 -0.595 0.000 1.078 213 L CA 1.181 55.394 54.840 -1.045 0.000 0.749 213 L CB -0.397 40.626 42.059 -1.727 0.000 0.901 213 L HN 0.262 nan 8.230 nan 0.000 0.433 214 E N 0.009 119.957 120.200 -0.421 0.000 2.077 214 E HA -0.254 4.122 4.350 0.044 0.000 0.193 214 E C 2.159 178.756 176.600 -0.004 0.000 0.989 214 E CA 1.253 57.607 56.400 -0.076 0.000 0.800 214 E CB 0.069 29.795 29.700 0.043 0.000 0.746 214 E HN 0.349 nan 8.360 nan 0.000 0.452 215 K N -0.221 120.186 120.400 0.012 0.000 1.991 215 K HA -0.107 4.240 4.320 0.044 0.000 0.207 215 K C 1.857 178.439 176.600 -0.030 0.000 1.045 215 K CA 1.247 57.550 56.287 0.027 0.000 0.937 215 K CB -0.005 32.575 32.500 0.133 0.000 0.720 215 K HN 0.096 nan 8.250 nan 0.000 0.438 216 Y N -1.039 119.213 120.300 -0.080 0.000 2.490 216 Y HA -0.012 4.564 4.550 0.043 0.000 0.285 216 Y C 1.923 177.784 175.900 -0.064 0.000 1.117 216 Y CA 0.054 58.138 58.100 -0.026 0.000 1.262 216 Y CB 0.042 38.564 38.460 0.103 0.000 1.043 216 Y HN 0.117 nan 8.280 nan 0.000 0.553 217 C N -1.025 118.273 119.300 -0.003 0.000 3.038 217 C HA 0.535 5.021 4.460 0.044 0.000 0.279 217 C C 1.781 176.832 174.990 0.101 0.000 1.276 217 C CA 0.291 59.319 59.018 0.017 0.000 1.697 217 C CB -0.559 27.124 27.740 -0.094 0.000 2.032 217 C HN 0.759 nan 8.230 nan 0.000 0.636 218 G N 0.983 109.827 108.800 0.073 0.000 2.198 218 G HA2 -0.264 3.722 3.960 0.044 0.000 0.257 218 G HA3 -0.264 3.722 3.960 0.044 0.000 0.257 218 G C -0.199 174.770 174.900 0.115 0.000 1.042 218 G CA -0.420 44.712 45.100 0.054 0.000 0.791 218 G HN 0.408 nan 8.290 nan 0.000 0.502 219 F N 1.442 121.337 119.950 -0.092 0.000 2.494 219 F HA 0.556 5.113 4.527 0.049 0.000 0.351 219 F C 0.822 176.575 175.800 -0.078 0.000 1.205 219 F CA -0.073 57.902 58.000 -0.043 0.000 1.125 219 F CB 0.165 39.106 39.000 -0.098 0.000 1.268 219 F HN 0.450 nan 8.300 nan 0.000 0.593 220 H N 0.239 119.125 119.070 -0.308 0.000 3.037 220 H HA 0.287 4.869 4.556 0.042 0.000 0.355 220 H C 0.609 175.624 175.328 -0.521 0.000 1.263 220 H CA -0.728 55.086 56.048 -0.389 0.000 1.129 220 H CB 1.243 30.952 29.762 -0.088 0.000 1.861 220 H HN 0.421 nan 8.280 nan 0.000 0.546 221 E N 0.885 120.480 120.200 -1.009 0.000 2.209 221 E HA -0.143 4.234 4.350 0.044 0.000 0.196 221 E C 0.198 176.772 176.600 -0.044 0.000 0.993 221 E CA 1.472 57.599 56.400 -0.456 0.000 0.819 221 E CB 0.143 29.669 29.700 -0.289 0.000 0.745 221 E HN 0.514 nan 8.360 nan 0.000 0.477 222 D N 0.043 120.526 120.400 0.138 0.000 2.328 222 D HA 0.077 4.743 4.640 0.044 0.000 0.221 222 D C -0.392 175.992 176.300 0.140 0.000 1.072 222 D CA 0.264 54.403 54.000 0.232 0.000 0.850 222 D CB -0.013 40.968 40.800 0.301 0.000 0.922 222 D HN 0.056 nan 8.370 nan 0.000 0.516 223 N N 0.286 119.025 118.700 0.066 0.000 2.425 223 N HA 0.230 4.996 4.740 0.044 0.000 0.289 223 N C -1.538 173.638 175.510 -0.556 0.000 1.074 223 N CA -0.434 52.528 53.050 -0.146 0.000 0.905 223 N CB 1.573 40.014 38.487 -0.077 0.000 1.586 223 N HN -0.221 nan 8.380 nan 0.000 0.490 224 I N 3.957 124.068 120.570 -0.766 0.000 2.352 224 I HA 0.312 4.508 4.170 0.044 0.000 0.290 224 I C -1.808 173.831 176.117 -0.797 0.000 1.036 224 I CA -1.849 58.632 61.300 -1.366 0.000 1.336 224 I CB 1.035 38.210 38.000 -1.375 0.000 1.407 224 I HN 0.407 nan 8.210 nan 0.000 0.497 225 P HA -0.005 nan 4.420 nan 0.000 0.267 225 P C -0.894 176.268 177.300 -0.231 0.000 1.200 225 P CA -0.212 62.644 63.100 -0.407 0.000 0.772 225 P CB 0.388 31.836 31.700 -0.420 0.000 0.855 226 Q N 1.895 121.651 119.800 -0.075 0.000 2.267 226 Q HA 0.190 4.556 4.340 0.044 0.000 0.255 226 Q C 1.407 177.417 176.000 0.018 0.000 0.923 226 Q CA -0.370 55.437 55.803 0.007 0.000 0.925 226 Q CB 1.062 29.816 28.738 0.027 0.000 1.195 226 Q HN 0.460 nan 8.270 nan 0.000 0.417 227 L N 1.261 122.501 121.223 0.029 0.000 2.081 227 L HA -0.275 4.091 4.340 0.044 0.000 0.212 227 L C 2.092 178.991 176.870 0.048 0.000 1.080 227 L CA 1.384 56.246 54.840 0.037 0.000 0.754 227 L CB -0.261 41.807 42.059 0.015 0.000 0.893 227 L HN 0.640 nan 8.230 nan 0.000 0.433 228 E N 0.754 120.978 120.200 0.040 0.000 2.058 228 E HA -0.239 4.138 4.350 0.044 0.000 0.194 228 E C 1.726 178.371 176.600 0.074 0.000 0.997 228 E CA 1.753 58.183 56.400 0.050 0.000 0.801 228 E CB -0.101 29.627 29.700 0.047 0.000 0.746 228 E HN 0.372 nan 8.360 nan 0.000 0.450 229 D N -0.506 119.939 120.400 0.075 0.000 2.097 229 D HA -0.121 4.546 4.640 0.044 0.000 0.195 229 D C 2.054 178.439 176.300 0.141 0.000 0.989 229 D CA 1.431 55.491 54.000 0.100 0.000 0.827 229 D CB -0.265 40.581 40.800 0.077 0.000 0.966 229 D HN 0.149 nan 8.370 nan 0.000 0.456 230 V N 0.658 120.650 119.914 0.129 0.000 2.427 230 V HA -0.198 3.948 4.120 0.044 0.000 0.248 230 V C 2.605 178.821 176.094 0.203 0.000 1.051 230 V CA 1.649 64.049 62.300 0.166 0.000 1.048 230 V CB -0.488 31.437 31.823 0.170 0.000 0.666 230 V HN 0.168 nan 8.190 nan 0.000 0.456 231 S N -0.844 114.948 115.700 0.153 0.000 2.356 231 S HA -0.246 4.251 4.470 0.044 0.000 0.223 231 S C 2.104 176.791 174.600 0.146 0.000 1.032 231 S CA 1.515 59.799 58.200 0.141 0.000 1.005 231 S CB -0.231 63.023 63.200 0.091 0.000 0.867 231 S HN 0.578 nan 8.310 nan 0.000 0.449 232 Q N -0.130 119.752 119.800 0.136 0.000 2.135 232 Q HA -0.107 4.260 4.340 0.044 0.000 0.204 232 Q C 1.853 177.933 176.000 0.133 0.000 0.981 232 Q CA 1.374 57.247 55.803 0.117 0.000 0.856 232 Q CB -0.717 28.088 28.738 0.112 0.000 0.902 232 Q HN 0.720 nan 8.270 nan 0.000 0.425 233 F N 0.872 120.842 119.950 0.034 0.000 2.113 233 F HA -0.139 4.415 4.527 0.045 0.000 0.297 233 F C 2.028 177.831 175.800 0.005 0.000 1.103 233 F CA 0.962 58.963 58.000 0.002 0.000 1.248 233 F CB -0.156 38.837 39.000 -0.012 0.000 0.999 233 F HN -0.034 nan 8.300 nan 0.000 0.475 234 L N -0.127 121.246 121.223 0.250 0.000 2.083 234 L HA -0.244 4.122 4.340 0.044 0.000 0.209 234 L C 2.492 179.406 176.870 0.073 0.000 1.083 234 L CA 1.413 56.356 54.840 0.171 0.000 0.752 234 L CB -0.808 41.397 42.059 0.242 0.000 0.899 234 L HN 0.245 nan 8.230 nan 0.000 0.433 235 Q N -0.645 119.192 119.800 0.063 0.000 2.084 235 Q HA -0.219 4.147 4.340 0.044 0.000 0.202 235 Q C 2.219 178.201 176.000 -0.030 0.000 0.978 235 Q CA 2.202 58.023 55.803 0.030 0.000 0.844 235 Q CB -0.208 28.550 28.738 0.034 0.000 0.898 235 Q HN 0.597 nan 8.270 nan 0.000 0.426 236 T N -2.719 111.776 114.554 -0.099 0.000 3.072 236 T HA -0.048 4.329 4.350 0.044 0.000 0.266 236 T C 1.850 176.436 174.700 -0.189 0.000 1.127 236 T CA 0.808 62.819 62.100 -0.148 0.000 1.107 236 T CB -0.248 68.500 68.868 -0.200 0.000 0.910 236 T HN 0.255 nan 8.240 nan 0.000 0.513 237 C N 1.624 120.798 119.300 -0.210 0.000 2.568 237 C HA 0.266 4.752 4.460 0.044 0.000 0.284 237 C C 2.736 177.706 174.990 -0.034 0.000 1.338 237 C CA 0.933 59.849 59.018 -0.170 0.000 1.724 237 C CB -0.250 27.372 27.740 -0.197 0.000 2.131 237 C HN 0.829 nan 8.230 nan 0.000 0.513 238 T N -4.048 110.529 114.554 0.038 0.000 3.087 238 T HA 0.395 4.772 4.350 0.044 0.000 0.283 238 T C 1.168 175.926 174.700 0.096 0.000 0.956 238 T CA 1.086 63.252 62.100 0.109 0.000 0.894 238 T CB 0.284 69.295 68.868 0.238 0.000 1.160 238 T HN 0.905 nan 8.240 nan 0.000 0.532 239 G N 1.120 109.953 108.800 0.056 0.000 2.159 239 G HA2 -0.231 3.755 3.960 0.044 0.000 0.256 239 G HA3 -0.231 3.755 3.960 0.044 0.000 0.256 239 G C -0.158 174.732 174.900 -0.017 0.000 0.977 239 G CA -0.165 44.942 45.100 0.011 0.000 0.652 239 G HN 0.556 nan 8.290 nan 0.000 0.531 240 F N 1.457 121.394 119.950 -0.021 0.000 2.418 240 F HA 0.661 5.214 4.527 0.043 0.000 0.341 240 F C 1.154 176.930 175.800 -0.039 0.000 1.120 240 F CA 0.249 58.208 58.000 -0.068 0.000 1.232 240 F CB 0.807 39.732 39.000 -0.125 0.000 1.175 240 F HN 0.437 nan 8.300 nan 0.000 0.569 241 R N 4.025 124.598 120.500 0.121 0.000 2.774 241 R HA 0.755 5.121 4.340 0.044 0.000 0.272 241 R C -2.239 174.132 176.300 0.119 0.000 1.000 241 R CA -0.949 55.218 56.100 0.112 0.000 0.906 241 R CB 1.346 31.681 30.300 0.058 0.000 1.227 241 R HN 0.637 nan 8.270 nan 0.000 0.468 242 L N 1.214 122.492 121.223 0.093 0.000 2.334 242 L HA 0.668 5.034 4.340 0.044 0.000 0.272 242 L C 0.021 176.841 176.870 -0.083 0.000 1.020 242 L CA -1.120 53.753 54.840 0.055 0.000 0.812 242 L CB 1.650 43.771 42.059 0.103 0.000 1.264 242 L HN 0.642 nan 8.230 nan 0.000 0.439 243 R N 2.519 122.911 120.500 -0.180 0.000 2.574 243 R HA 0.458 4.824 4.340 0.044 0.000 0.288 243 R C -2.809 173.343 176.300 -0.246 0.000 1.004 243 R CA -1.626 54.292 56.100 -0.304 0.000 0.895 243 R CB 2.700 32.831 30.300 -0.281 0.000 1.191 243 R HN 0.286 nan 8.270 nan 0.000 0.444 244 P HA 0.034 nan 4.420 nan 0.000 0.275 244 P C -0.925 176.402 177.300 0.045 0.000 1.227 244 P CA -0.234 62.796 63.100 -0.117 0.000 0.781 244 P CB 1.560 33.182 31.700 -0.130 0.000 0.906 245 V N 2.877 122.859 119.914 0.113 0.000 2.495 245 V HA 0.468 4.614 4.120 0.044 0.000 0.298 245 V C 1.097 177.324 176.094 0.221 0.000 1.031 245 V CA -0.226 62.196 62.300 0.202 0.000 0.871 245 V CB 1.345 33.300 31.823 0.219 0.000 0.988 245 V HN 0.744 nan 8.190 nan 0.000 0.432 246 A N 5.281 128.243 122.820 0.236 0.000 1.819 246 A HA 0.391 4.737 4.320 0.044 0.000 0.215 246 A C 1.267 178.977 177.584 0.211 0.000 1.226 246 A CA 1.444 53.622 52.037 0.234 0.000 0.608 246 A CB -1.057 18.088 19.000 0.241 0.000 0.877 246 A HN 1.213 nan 8.150 nan 0.000 0.452 247 G N -1.949 106.948 108.800 0.162 0.000 3.122 247 G HA2 0.486 4.473 3.960 0.044 0.000 0.180 247 G HA3 0.486 4.473 3.960 0.044 0.000 0.180 247 G C -0.821 174.153 174.900 0.123 0.000 1.279 247 G CA -0.531 44.646 45.100 0.128 0.000 0.987 247 G HN 0.501 nan 8.290 nan 0.000 0.589 248 L N 0.663 121.940 121.223 0.090 0.000 2.361 248 L HA 0.442 4.808 4.340 0.044 0.000 0.278 248 L C -0.044 176.849 176.870 0.038 0.000 1.113 248 L CA -0.090 54.790 54.840 0.066 0.000 0.849 248 L CB 0.427 42.523 42.059 0.062 0.000 1.155 248 L HN 0.239 nan 8.230 nan 0.000 0.452 249 L N 3.574 124.806 121.223 0.014 0.000 2.399 249 L HA 0.452 4.818 4.340 0.044 0.000 0.265 249 L C 0.632 177.477 176.870 -0.042 0.000 1.089 249 L CA -0.606 54.213 54.840 -0.035 0.000 0.802 249 L CB 1.662 43.682 42.059 -0.065 0.000 1.180 249 L HN 0.779 nan 8.230 nan 0.000 0.454 250 S N 0.206 115.861 115.700 -0.075 0.000 2.600 250 S HA 0.082 4.578 4.470 0.044 0.000 0.265 250 S C 1.029 175.610 174.600 -0.032 0.000 1.325 250 S CA -0.528 57.646 58.200 -0.044 0.000 1.002 250 S CB 1.421 64.594 63.200 -0.044 0.000 0.921 250 S HN 0.599 nan 8.310 nan 0.000 0.554 251 S N 0.615 116.314 115.700 -0.002 0.000 2.370 251 S HA -0.125 4.372 4.470 0.044 0.000 0.226 251 S C 1.988 176.614 174.600 0.043 0.000 1.033 251 S CA 1.267 59.482 58.200 0.025 0.000 1.011 251 S CB -0.547 62.674 63.200 0.035 0.000 0.852 251 S HN 0.767 nan 8.310 nan 0.000 0.457 252 R N 0.983 121.496 120.500 0.020 0.000 2.083 252 R HA -0.139 4.227 4.340 0.044 0.000 0.237 252 R C 1.480 177.749 176.300 -0.052 0.000 1.137 252 R CA 1.953 58.068 56.100 0.024 0.000 0.951 252 R CB -0.331 30.000 30.300 0.051 0.000 0.851 252 R HN 0.274 nan 8.270 nan 0.000 0.434 253 D N -0.263 119.996 120.400 -0.234 0.000 2.117 253 D HA -0.161 4.505 4.640 0.044 0.000 0.198 253 D C 1.578 177.610 176.300 -0.447 0.000 0.982 253 D CA 0.999 54.560 54.000 -0.732 0.000 0.828 253 D CB -0.356 39.715 40.800 -1.214 0.000 0.967 253 D HN 0.198 nan 8.370 nan 0.000 0.464 254 F N 1.050 120.799 119.950 -0.334 0.000 2.102 254 F HA -0.186 4.366 4.527 0.043 0.000 0.298 254 F C 1.957 177.750 175.800 -0.011 0.000 1.105 254 F CA 0.958 58.846 58.000 -0.187 0.000 1.239 254 F CB -0.111 38.785 39.000 -0.173 0.000 0.991 254 F HN -0.133 nan 8.300 nan 0.000 0.474 255 L N 0.736 122.004 121.223 0.075 0.000 2.046 255 L HA -0.047 4.319 4.340 0.044 0.000 0.208 255 L C 2.831 179.726 176.870 0.042 0.000 1.077 255 L CA 1.850 56.717 54.840 0.045 0.000 0.747 255 L CB -2.032 40.081 42.059 0.090 0.000 0.896 255 L HN 0.312 nan 8.230 nan 0.000 0.432 256 G N -0.843 108.015 108.800 0.097 0.000 2.469 256 G HA2 -0.253 3.734 3.960 0.044 0.000 0.220 256 G HA3 -0.253 3.734 3.960 0.044 0.000 0.220 256 G C 1.643 176.723 174.900 0.300 0.000 1.136 256 G CA 0.813 46.039 45.100 0.211 0.000 0.759 256 G HN 0.516 nan 8.290 nan 0.000 0.562 257 G N 0.779 109.766 108.800 0.311 0.000 2.432 257 G HA2 -0.139 3.847 3.960 0.044 0.000 0.219 257 G HA3 -0.139 3.847 3.960 0.044 0.000 0.219 257 G C 1.754 176.724 174.900 0.117 0.000 1.135 257 G CA 0.649 45.913 45.100 0.274 0.000 0.767 257 G HN 0.447 nan 8.290 nan 0.000 0.550 258 L N 0.573 121.820 121.223 0.040 0.000 2.191 258 L HA -0.072 4.295 4.340 0.044 0.000 0.212 258 L C 3.332 180.126 176.870 -0.127 0.000 1.103 258 L CA 0.766 55.615 54.840 0.015 0.000 0.769 258 L CB -0.356 41.758 42.059 0.092 0.000 0.908 258 L HN 0.312 nan 8.230 nan 0.000 0.438 259 A N -0.143 122.597 122.820 -0.133 0.000 2.024 259 A HA -0.170 4.177 4.320 0.044 0.000 0.220 259 A C 1.656 178.704 177.584 -0.893 0.000 1.164 259 A CA 1.460 53.250 52.037 -0.412 0.000 0.643 259 A CB -0.577 18.184 19.000 -0.398 0.000 0.806 259 A HN 0.405 nan 8.150 nan 0.000 0.451 260 F N -1.245 118.333 119.950 -0.621 0.000 2.660 260 F HA 0.316 4.870 4.527 0.044 0.000 0.302 260 F C 0.904 176.281 175.800 -0.705 0.000 1.103 260 F CA -0.107 57.398 58.000 -0.824 0.000 1.340 260 F CB 0.053 38.792 39.000 -0.435 0.000 1.048 260 F HN 0.088 nan 8.300 nan 0.000 0.551 261 R N 0.199 120.294 120.500 -0.674 0.000 3.422 261 R HA -0.131 4.235 4.340 0.044 0.000 0.267 261 R C -1.168 174.472 176.300 -1.100 0.000 1.074 261 R CA 0.158 55.430 56.100 -1.381 0.000 0.718 261 R CB -2.223 27.333 30.300 -1.240 0.000 1.157 261 R HN 0.072 nan 8.270 nan 0.000 0.440 262 V N 1.431 121.079 119.914 -0.443 0.000 2.448 262 V HA 0.480 4.626 4.120 0.044 0.000 0.295 262 V C -0.273 175.819 176.094 -0.004 0.000 1.025 262 V CA -0.647 61.546 62.300 -0.177 0.000 0.859 262 V CB 1.698 33.409 31.823 -0.186 0.000 0.988 262 V HN 0.192 nan 8.190 nan 0.000 0.431 263 F N 4.501 124.385 119.950 -0.109 0.000 2.426 263 F HA 0.523 5.076 4.527 0.043 0.000 0.348 263 F C 0.306 176.039 175.800 -0.111 0.000 1.124 263 F CA -0.530 57.399 58.000 -0.118 0.000 1.008 263 F CB 0.830 39.718 39.000 -0.187 0.000 1.139 263 F HN 0.528 nan 8.300 nan 0.000 0.452 264 H N 5.880 124.566 119.070 -0.639 0.000 2.742 264 H HA 0.371 4.952 4.556 0.043 0.000 0.302 264 H C -0.214 174.766 175.328 -0.580 0.000 1.069 264 H CA -0.001 55.819 56.048 -0.380 0.000 1.446 264 H CB 0.969 30.651 29.762 -0.134 0.000 1.462 264 H HN 0.805 nan 8.280 nan 0.000 0.499 265 C N 2.704 121.887 119.300 -0.194 0.000 2.797 265 C HA 0.476 4.963 4.460 0.044 0.000 0.306 265 C C 0.786 175.768 174.990 -0.013 0.000 1.207 265 C CA -0.866 58.100 59.018 -0.088 0.000 1.507 265 C CB 0.875 28.698 27.740 0.139 0.000 2.028 265 C HN 0.900 nan 8.230 nan 0.000 0.475 266 T N 0.822 115.351 114.554 -0.041 0.000 2.900 266 T HA 0.243 4.619 4.350 0.044 0.000 0.307 266 T C 0.372 174.899 174.700 -0.288 0.000 1.065 266 T CA 0.243 62.201 62.100 -0.236 0.000 1.105 266 T CB 1.155 69.664 68.868 -0.598 0.000 0.979 266 T HN 0.975 nan 8.240 nan 0.000 0.544 267 Q N 0.607 120.185 119.800 -0.371 0.000 2.316 267 Q HA 0.163 4.530 4.340 0.044 0.000 0.235 267 Q C -0.326 175.214 176.000 -0.766 0.000 0.863 267 Q CA -0.473 55.109 55.803 -0.369 0.000 0.939 267 Q CB 0.332 28.974 28.738 -0.159 0.000 1.108 267 Q HN 0.879 nan 8.270 nan 0.000 0.522 268 Y N -0.845 119.025 120.300 -0.717 0.000 2.295 268 Y HA 0.523 5.097 4.550 0.041 0.000 0.331 268 Y C -0.384 175.414 175.900 -0.170 0.000 1.311 268 Y CA -1.457 56.190 58.100 -0.754 0.000 1.430 268 Y CB 0.424 38.659 38.460 -0.375 0.000 1.339 268 Y HN -0.040 nan 8.280 nan 0.000 0.552 269 I N 2.282 123.007 120.570 0.258 0.000 2.693 269 I HA 0.421 4.618 4.170 0.044 0.000 0.303 269 I C -0.058 176.381 176.117 0.536 0.000 1.025 269 I CA -1.495 59.984 61.300 0.299 0.000 1.086 269 I CB 1.427 39.554 38.000 0.211 0.000 1.268 269 I HN 0.943 nan 8.210 nan 0.000 0.440 270 R N 4.959 125.710 120.500 0.419 0.000 2.861 270 R HA 0.077 4.443 4.340 0.044 0.000 0.268 270 R C -0.077 176.440 176.300 0.361 0.000 1.027 270 R CA -0.347 55.999 56.100 0.410 0.000 1.163 270 R CB 0.074 30.504 30.300 0.218 0.000 1.060 270 R HN 0.647 nan 8.270 nan 0.000 0.483 271 H N 0.074 119.170 119.070 0.042 0.000 2.848 271 H HA -0.015 4.562 4.556 0.034 0.000 0.341 271 H C 1.060 176.388 175.328 0.000 0.000 1.060 271 H CA 0.932 56.847 56.048 -0.221 0.000 1.444 271 H CB 1.195 30.707 29.762 -0.418 0.000 1.446 271 H HN 0.873 nan 8.280 nan 0.000 0.583 272 G N 2.515 111.051 108.800 -0.441 0.000 2.559 272 G HA2 -0.254 3.733 3.960 0.044 0.000 0.216 272 G HA3 -0.254 3.733 3.960 0.044 0.000 0.216 272 G C 1.638 176.485 174.900 -0.090 0.000 1.126 272 G CA 0.658 45.642 45.100 -0.193 0.000 0.778 272 G HN 0.649 nan 8.290 nan 0.000 0.543 273 S N -0.111 115.587 115.700 -0.003 0.000 2.402 273 S HA 0.048 4.544 4.470 0.044 0.000 0.229 273 S C 1.110 175.782 174.600 0.121 0.000 1.021 273 S CA 0.685 58.979 58.200 0.158 0.000 0.974 273 S CB 0.076 63.484 63.200 0.347 0.000 0.800 273 S HN 0.310 nan 8.310 nan 0.000 0.484 274 K N 1.717 122.204 120.400 0.144 0.000 2.753 274 K HA 0.291 4.637 4.320 0.044 0.000 0.185 274 K C -2.508 174.172 176.600 0.134 0.000 1.071 274 K CA -1.772 54.595 56.287 0.133 0.000 0.999 274 K CB 1.903 34.518 32.500 0.193 0.000 1.244 274 K HN 0.131 nan 8.250 nan 0.000 0.594 275 P HA -0.139 nan 4.420 nan 0.000 0.219 275 P C 0.760 178.093 177.300 0.054 0.000 1.146 275 P CA 1.108 64.241 63.100 0.055 0.000 0.808 275 P CB 0.194 31.903 31.700 0.016 0.000 0.779 276 M N -2.153 117.486 119.600 0.064 0.000 2.505 276 M HA 0.169 4.676 4.480 0.044 0.000 0.230 276 M C 0.184 176.585 176.300 0.169 0.000 1.153 276 M CA -0.443 54.900 55.300 0.070 0.000 0.997 276 M CB -1.068 31.545 32.600 0.022 0.000 1.606 276 M HN -0.058 nan 8.290 nan 0.000 0.481 277 Y N -0.680 119.641 120.300 0.035 0.000 2.477 277 Y HA 0.578 5.153 4.550 0.042 0.000 0.347 277 Y C -0.992 174.935 175.900 0.045 0.000 0.981 277 Y CA -0.883 57.242 58.100 0.042 0.000 1.033 277 Y CB 1.841 40.312 38.460 0.018 0.000 1.245 277 Y HN -0.052 nan 8.280 nan 0.000 0.455 278 T N 7.611 121.639 114.554 -0.877 0.000 3.295 278 T HA 0.327 4.704 4.350 0.044 0.000 0.331 278 T C -2.643 171.597 174.700 -0.766 0.000 1.142 278 T CA -1.308 60.362 62.100 -0.717 0.000 1.078 278 T CB 1.429 70.184 68.868 -0.188 0.000 1.150 278 T HN 0.564 nan 8.240 nan 0.000 0.465 279 P HA 0.193 nan 4.420 nan 0.000 0.249 279 P C -0.104 177.173 177.300 -0.037 0.000 1.229 279 P CA 0.297 63.249 63.100 -0.246 0.000 0.788 279 P CB 0.082 31.722 31.700 -0.099 0.000 1.072 280 E N -0.891 119.298 120.200 -0.019 0.000 2.437 280 E HA 0.487 4.864 4.350 0.044 0.000 0.280 280 E C -3.239 173.401 176.600 0.067 0.000 1.044 280 E CA -2.518 53.935 56.400 0.089 0.000 0.826 280 E CB 0.680 30.507 29.700 0.212 0.000 1.358 280 E HN -0.238 nan 8.360 nan 0.000 0.459 281 P HA 0.170 nan 4.420 nan 0.000 0.275 281 P C -1.135 176.247 177.300 0.138 0.000 1.228 281 P CA 0.207 63.339 63.100 0.053 0.000 0.786 281 P CB 0.748 32.547 31.700 0.166 0.000 0.927 282 D N 0.873 121.343 120.400 0.116 0.000 2.652 282 D HA 0.103 4.769 4.640 0.044 0.000 0.285 282 D C 0.907 177.198 176.300 -0.014 0.000 1.173 282 D CA -0.797 53.164 54.000 -0.065 0.000 0.981 282 D CB 0.661 41.555 40.800 0.157 0.000 1.440 282 D HN 0.211 nan 8.370 nan 0.000 0.485 283 I N 0.400 120.905 120.570 -0.109 0.000 2.335 283 I HA -0.262 3.934 4.170 0.044 0.000 0.251 283 I C 1.925 178.157 176.117 0.192 0.000 1.129 283 I CA 1.446 62.739 61.300 -0.012 0.000 1.402 283 I CB 0.050 37.968 38.000 -0.135 0.000 1.069 283 I HN 0.453 nan 8.210 nan 0.000 0.424 284 C N -0.086 119.376 119.300 0.268 0.000 2.429 284 C HA -0.205 4.282 4.460 0.044 0.000 0.277 284 C C 2.694 177.839 174.990 0.258 0.000 1.262 284 C CA 1.385 60.596 59.018 0.323 0.000 1.733 284 C CB -1.628 26.226 27.740 0.191 0.000 2.010 284 C HN 0.681 nan 8.230 nan 0.000 0.483 285 H N 1.446 120.602 119.070 0.143 0.000 2.353 285 H HA -0.098 4.484 4.556 0.043 0.000 0.300 285 H C 2.171 177.622 175.328 0.206 0.000 1.090 285 H CA 1.985 58.107 56.048 0.124 0.000 1.327 285 H CB -0.124 29.705 29.762 0.112 0.000 1.383 285 H HN 0.413 nan 8.280 nan 0.000 0.508 286 E N 0.693 121.026 120.200 0.221 0.000 2.031 286 E HA -0.143 4.233 4.350 0.044 0.000 0.193 286 E C 2.597 179.337 176.600 0.234 0.000 0.994 286 E CA 1.232 57.813 56.400 0.302 0.000 0.800 286 E CB -0.406 29.515 29.700 0.368 0.000 0.752 286 E HN 0.538 nan 8.360 nan 0.000 0.447 287 L N 0.262 121.632 121.223 0.246 0.000 2.072 287 L HA -0.082 4.284 4.340 0.044 0.000 0.205 287 L C 2.565 179.686 176.870 0.418 0.000 1.079 287 L CA 0.802 55.832 54.840 0.316 0.000 0.752 287 L CB -0.328 41.840 42.059 0.183 0.000 0.906 287 L HN 0.055 nan 8.230 nan 0.000 0.436 288 L N -1.209 120.219 121.223 0.342 0.000 2.416 288 L HA 0.108 4.474 4.340 0.044 0.000 0.216 288 L C 2.375 179.375 176.870 0.217 0.000 1.098 288 L CA 0.676 55.751 54.840 0.392 0.000 0.840 288 L CB -0.517 41.748 42.059 0.343 0.000 0.981 288 L HN 0.228 nan 8.230 nan 0.000 0.462 289 G N -1.530 107.258 108.800 -0.020 0.000 2.570 289 G HA2 -0.082 3.904 3.960 0.044 0.000 0.209 289 G HA3 -0.082 3.904 3.960 0.044 0.000 0.209 289 G C 1.390 176.025 174.900 -0.441 0.000 1.168 289 G CA -0.032 44.895 45.100 -0.289 0.000 0.831 289 G HN 0.193 nan 8.290 nan 0.000 0.564 290 H N 0.089 118.951 119.070 -0.348 0.000 2.306 290 H HA 0.083 4.665 4.556 0.043 0.000 0.307 290 H C 2.940 177.961 175.328 -0.512 0.000 1.061 290 H CA 1.088 56.823 56.048 -0.521 0.000 1.359 290 H CB -0.440 29.019 29.762 -0.505 0.000 1.407 290 H HN 0.061 nan 8.280 nan 0.000 0.517 291 V N 1.901 121.795 119.914 -0.033 0.000 2.233 291 V HA -0.254 3.893 4.120 0.044 0.000 0.252 291 V C -0.499 175.511 176.094 -0.140 0.000 1.063 291 V CA 2.545 64.862 62.300 0.028 0.000 1.032 291 V CB -1.510 30.408 31.823 0.158 0.000 0.645 291 V HN 0.361 nan 8.190 nan 0.000 0.446 292 P HA -0.144 nan 4.420 nan 0.000 0.216 292 P C 1.840 178.907 177.300 -0.389 0.000 1.150 292 P CA 1.279 64.120 63.100 -0.431 0.000 0.843 292 P CB -0.068 31.101 31.700 -0.886 0.000 0.787 293 L N -2.438 118.453 121.223 -0.553 0.000 2.156 293 L HA -0.052 4.314 4.340 0.044 0.000 0.208 293 L C 2.008 178.529 176.870 -0.582 0.000 1.095 293 L CA 1.628 55.974 54.840 -0.824 0.000 0.770 293 L CB -1.680 39.400 42.059 -1.632 0.000 0.914 293 L HN -0.029 nan 8.230 nan 0.000 0.439 294 F N 0.296 120.030 119.950 -0.360 0.000 2.641 294 F HA -0.094 4.458 4.527 0.043 0.000 0.298 294 F C 2.636 178.363 175.800 -0.121 0.000 1.146 294 F CA 0.797 58.620 58.000 -0.294 0.000 1.464 294 F CB -0.926 37.746 39.000 -0.546 0.000 1.101 294 F HN 0.195 nan 8.300 nan 0.000 0.585 295 S N -1.828 113.912 115.700 0.067 0.000 2.562 295 S HA -0.039 4.457 4.470 0.044 0.000 0.221 295 S C 0.435 175.082 174.600 0.078 0.000 0.975 295 S CA -0.169 58.086 58.200 0.092 0.000 0.918 295 S CB -0.460 62.806 63.200 0.111 0.000 0.772 295 S HN 0.292 nan 8.310 nan 0.000 0.531 296 D N 0.645 121.091 120.400 0.077 0.000 2.198 296 D HA 0.367 5.033 4.640 0.044 0.000 0.245 296 D C 1.164 177.566 176.300 0.170 0.000 1.079 296 D CA -0.674 53.393 54.000 0.110 0.000 0.854 296 D CB 1.050 41.920 40.800 0.118 0.000 1.148 296 D HN -0.029 nan 8.370 nan 0.000 0.456 297 R N 1.758 122.343 120.500 0.142 0.000 2.091 297 R HA -0.125 4.242 4.340 0.044 0.000 0.238 297 R C 1.859 178.265 176.300 0.177 0.000 1.136 297 R CA 1.189 57.377 56.100 0.146 0.000 0.959 297 R CB -0.207 30.151 30.300 0.097 0.000 0.856 297 R HN 0.392 nan 8.270 nan 0.000 0.437 298 S N 0.168 115.990 115.700 0.203 0.000 2.356 298 S HA -0.142 4.355 4.470 0.044 0.000 0.223 298 S C 1.501 176.257 174.600 0.260 0.000 1.032 298 S CA 1.144 59.489 58.200 0.243 0.000 1.005 298 S CB -0.231 63.156 63.200 0.311 0.000 0.867 298 S HN 0.283 nan 8.310 nan 0.000 0.449 299 F N 2.220 122.185 119.950 0.026 0.000 2.146 299 F HA -0.015 4.539 4.527 0.044 0.000 0.298 299 F C 2.241 178.072 175.800 0.053 0.000 1.096 299 F CA 1.026 58.894 58.000 -0.220 0.000 1.275 299 F CB -0.669 37.932 39.000 -0.664 0.000 1.008 299 F HN 0.187 nan 8.300 nan 0.000 0.480 300 A N -0.030 122.939 122.820 0.249 0.000 1.908 300 A HA -0.276 4.070 4.320 0.044 0.000 0.218 300 A C 2.145 179.876 177.584 0.246 0.000 1.181 300 A CA 2.060 54.311 52.037 0.357 0.000 0.627 300 A CB -0.944 18.322 19.000 0.443 0.000 0.818 300 A HN 0.587 nan 8.150 nan 0.000 0.445 301 Q N -1.955 117.947 119.800 0.169 0.000 2.079 301 Q HA -0.139 4.227 4.340 0.044 0.000 0.200 301 Q C 1.931 177.992 176.000 0.102 0.000 0.974 301 Q CA 1.571 57.447 55.803 0.123 0.000 0.840 301 Q CB -0.310 28.503 28.738 0.125 0.000 0.898 301 Q HN 0.760 nan 8.270 nan 0.000 0.430 302 F N 1.044 120.946 119.950 -0.080 0.000 2.069 302 F HA -0.230 4.324 4.527 0.044 0.000 0.298 302 F C 2.179 177.887 175.800 -0.154 0.000 1.113 302 F CA 1.744 59.662 58.000 -0.137 0.000 1.214 302 F CB -0.661 38.189 39.000 -0.250 0.000 0.978 302 F HN -0.113 nan 8.300 nan 0.000 0.474 303 S N -0.020 115.304 115.700 -0.627 0.000 2.370 303 S HA -0.299 4.197 4.470 0.044 0.000 0.226 303 S C 2.029 176.539 174.600 -0.149 0.000 1.033 303 S CA 1.510 59.414 58.200 -0.494 0.000 1.011 303 S CB -0.575 62.562 63.200 -0.104 0.000 0.852 303 S HN 0.626 nan 8.310 nan 0.000 0.457 304 Q N 0.365 120.146 119.800 -0.032 0.000 2.170 304 Q HA -0.167 4.199 4.340 0.044 0.000 0.203 304 Q C 1.966 177.916 176.000 -0.083 0.000 0.976 304 Q CA 1.199 56.967 55.803 -0.059 0.000 0.858 304 Q CB -0.046 28.645 28.738 -0.078 0.000 0.907 304 Q HN 0.311 nan 8.270 nan 0.000 0.433 305 E N 0.562 120.725 120.200 -0.063 0.000 2.110 305 E HA -0.132 4.244 4.350 0.044 0.000 0.193 305 E C 1.688 178.275 176.600 -0.021 0.000 0.988 305 E CA 1.038 57.427 56.400 -0.017 0.000 0.804 305 E CB -0.148 29.586 29.700 0.056 0.000 0.745 305 E HN 0.447 nan 8.360 nan 0.000 0.458 306 I N -0.447 120.072 120.570 -0.085 0.000 2.226 306 I HA -0.191 4.005 4.170 0.044 0.000 0.245 306 I C 2.304 178.428 176.117 0.011 0.000 1.100 306 I CA 1.202 62.486 61.300 -0.026 0.000 1.374 306 I CB -0.565 37.395 38.000 -0.066 0.000 1.057 306 I HN 0.217 nan 8.210 nan 0.000 0.413 307 G N 1.021 109.811 108.800 -0.017 0.000 2.440 307 G HA2 -0.213 3.774 3.960 0.044 0.000 0.218 307 G HA3 -0.213 3.774 3.960 0.044 0.000 0.218 307 G C 1.705 176.570 174.900 -0.059 0.000 1.154 307 G CA 0.605 45.692 45.100 -0.022 0.000 0.767 307 G HN 0.273 nan 8.290 nan 0.000 0.552 308 L N 0.622 121.795 121.223 -0.083 0.000 2.156 308 L HA 0.081 4.447 4.340 0.044 0.000 0.208 308 L C 3.299 180.130 176.870 -0.064 0.000 1.095 308 L CA 0.778 55.558 54.840 -0.100 0.000 0.770 308 L CB -0.234 41.773 42.059 -0.087 0.000 0.914 308 L HN 0.277 nan 8.230 nan 0.000 0.439 309 A N -0.212 122.602 122.820 -0.010 0.000 2.070 309 A HA -0.185 4.161 4.320 0.044 0.000 0.220 309 A C 2.444 180.033 177.584 0.009 0.000 1.159 309 A CA 1.880 53.932 52.037 0.025 0.000 0.656 309 A CB -0.479 18.594 19.000 0.121 0.000 0.800 309 A HN 0.517 nan 8.150 nan 0.000 0.453 310 S N -0.833 114.868 115.700 0.002 0.000 2.503 310 S HA 0.259 4.756 4.470 0.044 0.000 0.217 310 S C 0.567 175.127 174.600 -0.068 0.000 0.999 310 S CA -0.377 57.832 58.200 0.015 0.000 0.914 310 S CB -0.551 62.682 63.200 0.056 0.000 0.782 310 S HN 0.351 nan 8.310 nan 0.000 0.520 311 L N 2.827 123.939 121.223 -0.184 0.000 2.654 311 L HA 0.264 4.630 4.340 0.044 0.000 0.271 311 L C 1.528 178.084 176.870 -0.525 0.000 1.169 311 L CA 0.728 55.275 54.840 -0.489 0.000 0.947 311 L CB -0.616 41.005 42.059 -0.731 0.000 1.232 311 L HN 0.593 nan 8.230 nan 0.000 0.486 312 G N 2.560 111.211 108.800 -0.249 0.000 2.155 312 G HA2 -0.276 3.710 3.960 0.044 0.000 0.257 312 G HA3 -0.276 3.710 3.960 0.044 0.000 0.257 312 G C 0.423 175.363 174.900 0.066 0.000 0.983 312 G CA 0.140 45.339 45.100 0.164 0.000 0.676 312 G HN 0.922 nan 8.290 nan 0.000 0.528 313 A N 0.309 123.129 122.820 0.000 0.000 2.371 313 A HA 0.736 5.082 4.320 0.044 0.000 0.257 313 A C -1.404 176.237 177.584 0.094 0.000 1.089 313 A CA -0.972 51.061 52.037 -0.007 0.000 0.794 313 A CB 0.530 19.544 19.000 0.024 0.000 1.029 313 A HN 0.187 nan 8.150 nan 0.000 0.488 314 P HA 0.085 nan 4.420 nan 0.000 0.269 314 P C 0.103 177.526 177.300 0.205 0.000 1.215 314 P CA -0.267 62.938 63.100 0.176 0.000 0.780 314 P CB 0.527 32.356 31.700 0.215 0.000 0.898 315 D N 1.769 122.259 120.400 0.151 0.000 2.149 315 D HA -0.222 4.444 4.640 0.044 0.000 0.194 315 D C 1.626 177.987 176.300 0.103 0.000 1.001 315 D CA 1.484 55.556 54.000 0.120 0.000 0.849 315 D CB -0.190 40.664 40.800 0.090 0.000 0.939 315 D HN 0.610 nan 8.370 nan 0.000 0.449 316 E N 0.045 120.294 120.200 0.080 0.000 2.265 316 E HA -0.202 4.174 4.350 0.044 0.000 0.196 316 E C 1.740 178.282 176.600 -0.097 0.000 0.996 316 E CA 0.841 57.225 56.400 -0.026 0.000 0.832 316 E CB -0.639 29.003 29.700 -0.097 0.000 0.756 316 E HN 0.456 nan 8.360 nan 0.000 0.491 317 Y N 0.639 120.990 120.300 0.085 0.000 2.448 317 Y HA 0.043 4.619 4.550 0.044 0.000 0.289 317 Y C 2.391 178.374 175.900 0.139 0.000 1.114 317 Y CA 0.227 58.399 58.100 0.121 0.000 1.235 317 Y CB 0.122 38.633 38.460 0.084 0.000 1.045 317 Y HN -0.032 nan 8.280 nan 0.000 0.554 318 I N 0.247 120.957 120.570 0.233 0.000 2.286 318 I HA -0.253 3.943 4.170 0.044 0.000 0.248 318 I C 2.386 178.591 176.117 0.146 0.000 1.115 318 I CA 1.508 62.912 61.300 0.172 0.000 1.392 318 I CB -0.819 37.259 38.000 0.130 0.000 1.065 318 I HN 0.323 nan 8.210 nan 0.000 0.418 319 E N 1.235 121.505 120.200 0.116 0.000 2.106 319 E HA -0.196 4.180 4.350 0.044 0.000 0.192 319 E C 2.095 178.770 176.600 0.125 0.000 0.984 319 E CA 1.010 57.469 56.400 0.099 0.000 0.806 319 E CB 0.170 29.904 29.700 0.057 0.000 0.750 319 E HN 0.468 nan 8.360 nan 0.000 0.458 320 K N 0.091 120.568 120.400 0.128 0.000 2.097 320 K HA -0.055 4.291 4.320 0.044 0.000 0.205 320 K C 2.374 179.070 176.600 0.160 0.000 1.050 320 K CA 0.755 57.136 56.287 0.155 0.000 0.938 320 K CB -0.057 32.578 32.500 0.225 0.000 0.718 320 K HN 0.115 nan 8.250 nan 0.000 0.442 321 L N 0.458 121.801 121.223 0.200 0.000 2.093 321 L HA -0.148 4.219 4.340 0.044 0.000 0.208 321 L C 2.539 179.532 176.870 0.205 0.000 1.085 321 L CA 0.959 55.906 54.840 0.178 0.000 0.755 321 L CB -0.486 41.695 42.059 0.204 0.000 0.904 321 L HN 0.196 nan 8.230 nan 0.000 0.435 322 A N -0.552 122.383 122.820 0.191 0.000 1.933 322 A HA -0.190 4.156 4.320 0.044 0.000 0.218 322 A C 2.335 180.093 177.584 0.289 0.000 1.175 322 A CA 2.274 54.433 52.037 0.204 0.000 0.628 322 A CB -0.813 18.270 19.000 0.138 0.000 0.814 322 A HN 0.379 nan 8.150 nan 0.000 0.444 323 T N -0.017 114.693 114.554 0.260 0.000 2.904 323 T HA 0.006 4.383 4.350 0.044 0.000 0.267 323 T C 1.720 176.659 174.700 0.397 0.000 1.059 323 T CA 1.277 63.565 62.100 0.314 0.000 1.137 323 T CB -0.304 68.771 68.868 0.345 0.000 0.879 323 T HN 0.427 nan 8.240 nan 0.000 0.467 324 I N -0.043 120.701 120.570 0.289 0.000 2.353 324 I HA -0.106 4.090 4.170 0.044 0.000 0.248 324 I C 2.194 178.527 176.117 0.361 0.000 1.119 324 I CA 1.101 62.554 61.300 0.254 0.000 1.417 324 I CB -0.290 37.745 38.000 0.057 0.000 1.078 324 I HN 0.215 nan 8.210 nan 0.000 0.421 325 Y N 0.913 121.351 120.300 0.230 0.000 2.128 325 Y HA -0.333 4.243 4.550 0.043 0.000 0.284 325 Y C 2.445 178.503 175.900 0.262 0.000 1.154 325 Y CA 1.744 59.989 58.100 0.242 0.000 1.149 325 Y CB -0.473 38.135 38.460 0.246 0.000 0.976 325 Y HN 0.273 nan 8.280 nan 0.000 0.505 326 W N 0.265 121.686 121.300 0.200 0.000 2.338 326 W HA -0.295 4.390 4.660 0.042 0.000 0.304 326 W C 1.016 177.463 176.519 -0.120 0.000 1.212 326 W CA 1.898 59.192 57.345 -0.085 0.000 1.264 326 W CB -0.739 28.368 29.460 -0.588 0.000 1.142 326 W HN 0.182 nan 8.180 nan 0.000 0.512 327 F N 0.811 120.956 119.950 0.325 0.000 2.811 327 F HA -0.042 4.513 4.527 0.045 0.000 0.301 327 F C 2.118 178.039 175.800 0.202 0.000 1.151 327 F CA 1.584 59.763 58.000 0.299 0.000 1.412 327 F CB -0.462 38.744 39.000 0.344 0.000 1.113 327 F HN -0.183 nan 8.300 nan 0.000 0.579 328 T N -5.209 109.505 114.554 0.266 0.000 3.463 328 T HA 0.071 4.447 4.350 0.044 0.000 0.203 328 T C 1.770 176.526 174.700 0.093 0.000 0.955 328 T CA 0.588 62.880 62.100 0.321 0.000 1.230 328 T CB -0.727 68.516 68.868 0.625 0.000 1.392 328 T HN -0.183 nan 8.240 nan 0.000 0.361 329 V N 2.458 122.407 119.914 0.058 0.000 2.380 329 V HA -0.124 4.023 4.120 0.044 0.000 0.251 329 V C 2.854 178.712 176.094 -0.393 0.000 1.063 329 V CA 2.092 64.337 62.300 -0.093 0.000 1.055 329 V CB -0.755 30.772 31.823 -0.493 0.000 0.657 329 V HN 0.488 nan 8.190 nan 0.000 0.455 330 E N -1.030 118.842 120.200 -0.548 0.000 2.075 330 E HA 0.064 4.440 4.350 0.044 0.000 0.190 330 E C 1.258 177.142 176.600 -1.193 0.000 0.969 330 E CA 0.982 56.907 56.400 -0.793 0.000 0.815 330 E CB 0.073 29.283 29.700 -0.817 0.000 0.776 330 E HN 0.653 nan 8.360 nan 0.000 0.457 331 F N 0.210 119.845 119.950 -0.524 0.000 2.805 331 F HA 0.346 4.899 4.527 0.043 0.000 0.317 331 F C 0.902 176.566 175.800 -0.226 0.000 1.146 331 F CA -0.461 57.334 58.000 -0.341 0.000 1.265 331 F CB 0.909 39.753 39.000 -0.260 0.000 0.992 331 F HN -0.168 nan 8.300 nan 0.000 0.511 332 G N 0.895 109.428 108.800 -0.445 0.000 2.503 332 G HA2 0.458 4.445 3.960 0.044 0.000 0.257 332 G HA3 0.458 4.445 3.960 0.044 0.000 0.257 332 G C -1.035 173.484 174.900 -0.634 0.000 1.214 332 G CA -0.061 44.687 45.100 -0.586 0.000 0.839 332 G HN 0.015 nan 8.290 nan 0.000 0.559 333 L N 0.463 121.624 121.223 -0.103 0.000 2.354 333 L HA 0.695 5.061 4.340 0.044 0.000 0.269 333 L C 0.252 177.304 176.870 0.304 0.000 1.005 333 L CA -0.837 54.019 54.840 0.026 0.000 0.819 333 L CB 1.854 43.890 42.059 -0.039 0.000 1.311 333 L HN 0.881 nan 8.230 nan 0.000 0.423 334 C N -0.098 119.344 119.300 0.236 0.000 2.898 334 C HA 0.630 5.117 4.460 0.044 0.000 0.304 334 C C -0.510 174.467 174.990 -0.021 0.000 1.237 334 C CA -1.431 57.650 59.018 0.105 0.000 1.529 334 C CB 1.790 29.506 27.740 -0.040 0.000 2.021 334 C HN 0.773 nan 8.230 nan 0.000 0.474 335 K N 1.569 121.928 120.400 -0.069 0.000 2.298 335 K HA 0.374 4.720 4.320 0.044 0.000 0.280 335 K C -0.525 176.005 176.600 -0.116 0.000 1.032 335 K CA 0.369 56.607 56.287 -0.081 0.000 0.958 335 K CB 0.902 33.355 32.500 -0.077 0.000 0.978 335 K HN 0.830 nan 8.250 nan 0.000 0.472 336 Q N 1.427 121.169 119.800 -0.096 0.000 2.275 336 Q HA 0.288 4.655 4.340 0.044 0.000 0.258 336 Q C -0.040 175.906 176.000 -0.090 0.000 0.960 336 Q CA 0.011 55.752 55.803 -0.102 0.000 0.801 336 Q CB 1.464 30.157 28.738 -0.075 0.000 1.302 336 Q HN 0.855 nan 8.270 nan 0.000 0.433 337 G N 3.649 112.388 108.800 -0.101 0.000 2.591 337 G HA2 -0.308 3.678 3.960 0.044 0.000 0.298 337 G HA3 -0.308 3.678 3.960 0.044 0.000 0.298 337 G C 0.032 174.887 174.900 -0.074 0.000 1.195 337 G CA 0.430 45.478 45.100 -0.088 0.000 0.989 337 G HN 0.727 nan 8.290 nan 0.000 0.551 338 D N 0.934 121.295 120.400 -0.065 0.000 2.424 338 D HA 0.443 5.109 4.640 0.044 0.000 0.220 338 D C 0.675 176.938 176.300 -0.061 0.000 1.150 338 D CA 0.842 54.807 54.000 -0.058 0.000 0.831 338 D CB 0.720 41.489 40.800 -0.051 0.000 0.981 338 D HN 0.322 nan 8.370 nan 0.000 0.500 339 S N -0.252 115.407 115.700 -0.067 0.000 2.766 339 S HA 0.690 5.186 4.470 0.044 0.000 0.307 339 S C -0.516 174.039 174.600 -0.075 0.000 1.121 339 S CA -0.530 57.626 58.200 -0.073 0.000 0.980 339 S CB 1.341 64.494 63.200 -0.078 0.000 1.159 339 S HN -0.025 nan 8.310 nan 0.000 0.546 340 I N 1.972 122.491 120.570 -0.086 0.000 2.498 340 I HA 0.508 4.704 4.170 0.044 0.000 0.290 340 I C -0.580 175.477 176.117 -0.099 0.000 1.032 340 I CA -0.683 60.568 61.300 -0.081 0.000 1.073 340 I CB 1.819 39.770 38.000 -0.081 0.000 1.251 340 I HN 0.405 nan 8.210 nan 0.000 0.426 341 K N 4.007 124.366 120.400 -0.068 0.000 2.443 341 K HA 0.783 5.129 4.320 0.044 0.000 0.251 341 K C -0.981 175.597 176.600 -0.036 0.000 0.972 341 K CA -0.855 55.393 56.287 -0.065 0.000 0.833 341 K CB 2.394 34.876 32.500 -0.031 0.000 1.317 341 K HN 0.593 nan 8.250 nan 0.000 0.441 342 A N 1.194 123.967 122.820 -0.079 0.000 2.309 342 A HA 0.485 4.831 4.320 0.044 0.000 0.298 342 A C -0.214 177.348 177.584 -0.036 0.000 1.165 342 A CA -0.233 51.727 52.037 -0.127 0.000 0.821 342 A CB -0.069 18.799 19.000 -0.219 0.000 1.102 342 A HN 0.865 nan 8.150 nan 0.000 0.500 343 Y N 0.657 120.889 120.300 -0.113 0.000 2.540 343 Y HA 0.473 5.049 4.550 0.044 0.000 0.257 343 Y C 0.833 176.586 175.900 -0.245 0.000 1.090 343 Y CA -0.383 57.648 58.100 -0.114 0.000 1.242 343 Y CB -0.470 38.066 38.460 0.126 0.000 1.325 343 Y HN 0.639 nan 8.280 nan 0.000 0.544 344 G N 1.321 109.707 108.800 -0.689 0.000 2.365 344 G HA2 0.352 4.338 3.960 0.044 0.000 0.249 344 G HA3 0.352 4.338 3.960 0.044 0.000 0.249 344 G C 0.872 175.391 174.900 -0.635 0.000 1.288 344 G CA 0.107 44.778 45.100 -0.715 0.000 0.887 344 G HN 0.619 nan 8.290 nan 0.000 0.524 345 A N 2.399 124.796 122.820 -0.705 0.000 1.972 345 A HA 0.054 4.400 4.320 0.044 0.000 0.219 345 A C 2.559 179.787 177.584 -0.593 0.000 1.169 345 A CA 2.092 53.654 52.037 -0.791 0.000 0.635 345 A CB -0.534 17.593 19.000 -1.455 0.000 0.810 345 A HN 0.946 nan 8.150 nan 0.000 0.446 346 G N -0.568 107.772 108.800 -0.766 0.000 2.448 346 G HA2 -0.018 3.968 3.960 0.044 0.000 0.218 346 G HA3 -0.018 3.968 3.960 0.044 0.000 0.218 346 G C 1.488 176.066 174.900 -0.537 0.000 1.135 346 G CA 0.880 45.518 45.100 -0.770 0.000 0.784 346 G HN 0.436 nan 8.290 nan 0.000 0.543 347 L N -0.307 120.566 121.223 -0.584 0.000 2.127 347 L HA 0.204 4.571 4.340 0.044 0.000 0.203 347 L C 2.601 179.326 176.870 -0.243 0.000 1.080 347 L CA 0.265 54.921 54.840 -0.307 0.000 0.768 347 L CB -0.255 41.608 42.059 -0.326 0.000 0.924 347 L HN 0.119 nan 8.230 nan 0.000 0.444 348 L N -0.340 120.713 121.223 -0.283 0.000 2.456 348 L HA -0.085 4.282 4.340 0.044 0.000 0.224 348 L C 1.970 178.816 176.870 -0.039 0.000 1.148 348 L CA 0.929 55.650 54.840 -0.197 0.000 0.825 348 L CB -0.300 41.553 42.059 -0.344 0.000 0.937 348 L HN 0.340 nan 8.230 nan 0.000 0.450 349 S N -3.330 112.337 115.700 -0.054 0.000 2.593 349 S HA 0.132 4.629 4.470 0.044 0.000 0.236 349 S C 0.488 175.120 174.600 0.053 0.000 0.991 349 S CA -0.531 57.696 58.200 0.045 0.000 0.963 349 S CB 0.508 63.778 63.200 0.116 0.000 0.865 349 S HN 0.114 nan 8.310 nan 0.000 0.488 350 S N 0.635 116.342 115.700 0.011 0.000 2.733 350 S HA 0.495 4.992 4.470 0.044 0.000 0.307 350 S C 0.114 174.733 174.600 0.033 0.000 1.127 350 S CA -0.782 57.453 58.200 0.058 0.000 1.097 350 S CB 0.181 63.424 63.200 0.071 0.000 1.003 350 S HN 0.350 nan 8.310 nan 0.000 0.477 351 F N 5.078 124.987 119.950 -0.068 0.000 2.095 351 F HA 0.045 4.599 4.527 0.045 0.000 0.298 351 F C 2.045 177.806 175.800 -0.065 0.000 1.104 351 F CA 2.511 60.443 58.000 -0.114 0.000 1.232 351 F CB -0.619 38.323 39.000 -0.097 0.000 0.987 351 F HN 0.692 nan 8.300 nan 0.000 0.475 352 G N -0.786 108.139 108.800 0.208 0.000 2.453 352 G HA2 -0.281 3.705 3.960 0.044 0.000 0.215 352 G HA3 -0.281 3.705 3.960 0.044 0.000 0.215 352 G C 1.557 176.386 174.900 -0.119 0.000 1.201 352 G CA 0.798 46.036 45.100 0.230 0.000 0.784 352 G HN 0.439 nan 8.290 nan 0.000 0.545 353 E N -0.477 119.460 120.200 -0.438 0.000 2.204 353 E HA -0.058 4.318 4.350 0.044 0.000 0.194 353 E C 2.371 178.777 176.600 -0.324 0.000 0.989 353 E CA 0.271 56.176 56.400 -0.824 0.000 0.824 353 E CB -0.094 29.225 29.700 -0.636 0.000 0.756 353 E HN 0.310 nan 8.360 nan 0.000 0.477 354 L N 0.976 122.032 121.223 -0.279 0.000 2.141 354 L HA -0.184 4.182 4.340 0.044 0.000 0.209 354 L C 1.937 178.669 176.870 -0.231 0.000 1.094 354 L CA 1.718 56.396 54.840 -0.271 0.000 0.763 354 L CB -0.150 41.708 42.059 -0.336 0.000 0.908 354 L HN 0.089 nan 8.230 nan 0.000 0.437 355 Q N -2.203 117.408 119.800 -0.314 0.000 2.137 355 Q HA -0.188 4.178 4.340 0.044 0.000 0.198 355 Q C 2.048 178.034 176.000 -0.023 0.000 0.960 355 Q CA 1.506 57.188 55.803 -0.202 0.000 0.847 355 Q CB -0.208 28.330 28.738 -0.333 0.000 0.915 355 Q HN 0.663 nan 8.270 nan 0.000 0.448 356 Y N 0.830 121.029 120.300 -0.169 0.000 2.163 356 Y HA -0.257 4.320 4.550 0.044 0.000 0.288 356 Y C 2.494 178.363 175.900 -0.052 0.000 1.136 356 Y CA 1.490 59.544 58.100 -0.078 0.000 1.147 356 Y CB -0.665 37.714 38.460 -0.135 0.000 0.987 356 Y HN 0.341 nan 8.280 nan 0.000 0.509 357 C N 0.496 119.662 119.300 -0.224 0.000 2.409 357 C HA -0.078 4.408 4.460 0.044 0.000 0.284 357 C C 1.782 176.553 174.990 -0.365 0.000 1.354 357 C CA 0.754 59.526 59.018 -0.411 0.000 1.787 357 C CB -1.823 25.517 27.740 -0.668 0.000 1.900 357 C HN 0.591 nan 8.230 nan 0.000 0.520 358 L N 1.948 123.021 121.223 -0.250 0.000 2.965 358 L HA 0.231 4.598 4.340 0.044 0.000 0.254 358 L C 1.113 177.874 176.870 -0.181 0.000 1.220 358 L CA 0.044 54.753 54.840 -0.218 0.000 1.023 358 L CB -0.224 41.686 42.059 -0.247 0.000 1.355 358 L HN 0.531 nan 8.230 nan 0.000 0.545 359 S N -1.720 113.865 115.700 -0.193 0.000 2.745 359 S HA 0.179 4.676 4.470 0.044 0.000 0.292 359 S C 1.051 175.567 174.600 -0.139 0.000 1.127 359 S CA -0.478 57.640 58.200 -0.136 0.000 1.007 359 S CB 1.237 64.379 63.200 -0.096 0.000 1.165 359 S HN 0.374 nan 8.310 nan 0.000 0.544 360 E N 0.465 120.612 120.200 -0.088 0.000 2.358 360 E HA -0.083 4.293 4.350 0.044 0.000 0.195 360 E C 1.322 177.883 176.600 -0.065 0.000 1.010 360 E CA 0.370 56.730 56.400 -0.067 0.000 0.856 360 E CB -0.199 29.479 29.700 -0.037 0.000 0.795 360 E HN 0.588 nan 8.360 nan 0.000 0.504 361 K N 1.262 121.616 120.400 -0.077 0.000 2.002 361 K HA -0.006 4.340 4.320 0.044 0.000 0.209 361 K C -0.997 175.575 176.600 -0.048 0.000 1.048 361 K CA 0.643 56.913 56.287 -0.028 0.000 0.930 361 K CB -1.779 30.774 32.500 0.088 0.000 0.714 361 K HN 0.344 nan 8.250 nan 0.000 0.438 362 P HA 0.026 nan 4.420 nan 0.000 0.272 362 P C -0.751 176.533 177.300 -0.026 0.000 1.230 362 P CA -0.029 63.032 63.100 -0.064 0.000 0.788 362 P CB 0.547 32.238 31.700 -0.015 0.000 0.949 363 K N 1.785 122.164 120.400 -0.034 0.000 2.211 363 K HA 0.401 4.747 4.320 0.044 0.000 0.275 363 K C -1.107 175.455 176.600 -0.065 0.000 1.024 363 K CA -0.435 55.821 56.287 -0.052 0.000 0.887 363 K CB 0.118 32.577 32.500 -0.067 0.000 1.084 363 K HN 0.159 nan 8.250 nan 0.000 0.463 364 L N 5.807 126.999 121.223 -0.052 0.000 2.287 364 L HA 0.478 4.844 4.340 0.044 0.000 0.287 364 L C -0.778 176.028 176.870 -0.107 0.000 1.022 364 L CA -0.302 54.508 54.840 -0.051 0.000 0.814 364 L CB 1.023 43.078 42.059 -0.008 0.000 1.217 364 L HN 0.665 nan 8.230 nan 0.000 0.420 365 L N 4.727 125.822 121.223 -0.214 0.000 2.322 365 L HA 0.666 5.033 4.340 0.044 0.000 0.269 365 L C -2.224 174.628 176.870 -0.029 0.000 1.012 365 L CA -1.959 52.774 54.840 -0.180 0.000 0.815 365 L CB 2.071 43.915 42.059 -0.358 0.000 1.295 365 L HN 0.377 nan 8.230 nan 0.000 0.438 366 P HA 0.138 nan 4.420 nan 0.000 0.278 366 P C -0.668 176.792 177.300 0.266 0.000 1.238 366 P CA -0.610 62.569 63.100 0.131 0.000 0.794 366 P CB 0.757 32.503 31.700 0.077 0.000 0.955 367 L N 3.046 124.414 121.223 0.242 0.000 2.615 367 L HA 0.058 4.425 4.340 0.044 0.000 0.271 367 L C -0.017 176.906 176.870 0.088 0.000 1.183 367 L CA 1.218 56.173 54.840 0.192 0.000 0.933 367 L CB -0.874 41.262 42.059 0.129 0.000 1.199 367 L HN 0.359 nan 8.230 nan 0.000 0.487 368 E N 4.905 125.115 120.200 0.017 0.000 2.502 368 E HA 0.093 4.469 4.350 0.044 0.000 0.261 368 E C 0.407 176.970 176.600 -0.062 0.000 0.974 368 E CA -0.538 55.871 56.400 0.016 0.000 0.795 368 E CB 1.254 30.994 29.700 0.066 0.000 1.385 368 E HN 0.515 nan 8.360 nan 0.000 0.400 369 L N 1.881 123.077 121.223 -0.044 0.000 2.129 369 L HA -0.225 4.142 4.340 0.044 0.000 0.212 369 L C 2.157 179.015 176.870 -0.020 0.000 1.087 369 L CA 1.775 56.546 54.840 -0.115 0.000 0.757 369 L CB -0.398 41.574 42.059 -0.145 0.000 0.896 369 L HN 0.611 nan 8.230 nan 0.000 0.434 370 E N -0.564 119.706 120.200 0.117 0.000 2.058 370 E HA -0.281 4.095 4.350 0.044 0.000 0.194 370 E C 2.223 178.879 176.600 0.094 0.000 0.997 370 E CA 1.522 58.026 56.400 0.173 0.000 0.801 370 E CB 0.023 29.804 29.700 0.135 0.000 0.746 370 E HN 0.385 nan 8.360 nan 0.000 0.450 371 K N -0.169 120.251 120.400 0.034 0.000 2.128 371 K HA -0.046 4.300 4.320 0.044 0.000 0.202 371 K C 2.100 178.653 176.600 -0.079 0.000 1.050 371 K CA 1.230 57.529 56.287 0.020 0.000 0.966 371 K CB -0.004 32.536 32.500 0.067 0.000 0.759 371 K HN 0.003 nan 8.250 nan 0.000 0.454 372 T N 1.400 115.772 114.554 -0.302 0.000 2.699 372 T HA -0.153 4.223 4.350 0.044 0.000 0.268 372 T C 1.863 176.451 174.700 -0.186 0.000 1.036 372 T CA 1.554 63.277 62.100 -0.629 0.000 1.147 372 T CB -0.305 68.045 68.868 -0.863 0.000 0.862 372 T HN 0.408 nan 8.240 nan 0.000 0.446 373 A N 0.357 123.119 122.820 -0.097 0.000 2.019 373 A HA 0.068 4.414 4.320 0.044 0.000 0.219 373 A C 2.162 179.805 177.584 0.098 0.000 1.164 373 A CA 1.035 53.080 52.037 0.014 0.000 0.644 373 A CB -0.544 18.448 19.000 -0.014 0.000 0.805 373 A HN 0.569 nan 8.150 nan 0.000 0.449 374 I N -1.365 119.253 120.570 0.080 0.000 3.860 374 I HA 0.036 4.232 4.170 0.044 0.000 0.319 374 I C 0.700 176.883 176.117 0.111 0.000 1.279 374 I CA -0.070 61.282 61.300 0.087 0.000 1.220 374 I CB 0.100 38.140 38.000 0.067 0.000 1.027 374 I HN 0.285 nan 8.210 nan 0.000 0.428 375 Q N 1.867 121.751 119.800 0.139 0.000 2.361 375 Q HA 0.067 4.433 4.340 0.044 0.000 0.276 375 Q C -0.518 175.682 176.000 0.334 0.000 1.022 375 Q CA 0.802 56.723 55.803 0.196 0.000 0.898 375 Q CB 0.442 29.232 28.738 0.088 0.000 1.246 375 Q HN 0.181 nan 8.270 nan 0.000 0.410 376 N N 2.122 120.969 118.700 0.244 0.000 2.492 376 N HA 0.400 5.166 4.740 0.044 0.000 0.289 376 N C -1.116 174.561 175.510 0.278 0.000 1.133 376 N CA -0.180 52.949 53.050 0.130 0.000 0.961 376 N CB 1.040 39.527 38.487 -0.000 0.000 1.186 376 N HN 0.583 nan 8.380 nan 0.000 0.493 377 Y N -2.746 117.576 120.300 0.036 0.000 2.615 377 Y HA 0.592 5.167 4.550 0.043 0.000 0.341 377 Y C -0.301 175.521 175.900 -0.130 0.000 1.089 377 Y CA -1.149 56.939 58.100 -0.019 0.000 1.049 377 Y CB 0.392 38.707 38.460 -0.240 0.000 1.296 377 Y HN 0.328 nan 8.280 nan 0.000 0.470 378 T N -0.651 113.952 114.554 0.081 0.000 2.944 378 T HA 0.448 4.824 4.350 0.044 0.000 0.284 378 T C 0.217 175.008 174.700 0.152 0.000 1.010 378 T CA -0.131 61.981 62.100 0.020 0.000 1.025 378 T CB 1.827 70.721 68.868 0.044 0.000 1.079 378 T HN 1.298 nan 8.240 nan 0.000 0.516 379 V N -0.849 119.131 119.914 0.111 0.000 3.398 379 V HA 0.207 4.354 4.120 0.044 0.000 0.298 379 V C 0.965 177.185 176.094 0.210 0.000 1.496 379 V CA 0.582 63.024 62.300 0.237 0.000 1.044 379 V CB -0.077 31.836 31.823 0.151 0.000 0.880 379 V HN 1.021 nan 8.190 nan 0.000 0.443 380 T N -0.517 114.117 114.554 0.132 0.000 2.969 380 T HA 0.299 4.675 4.350 0.044 0.000 0.250 380 T C 0.510 175.264 174.700 0.091 0.000 1.021 380 T CA 0.333 62.503 62.100 0.117 0.000 1.003 380 T CB 0.698 69.605 68.868 0.065 0.000 1.040 380 T HN 0.474 nan 8.240 nan 0.000 0.492 381 E N 0.196 120.439 120.200 0.072 0.000 2.281 381 E HA 0.514 4.890 4.350 0.044 0.000 0.257 381 E C -0.967 175.719 176.600 0.144 0.000 0.971 381 E CA -1.566 54.844 56.400 0.016 0.000 0.839 381 E CB 0.490 30.169 29.700 -0.035 0.000 1.238 381 E HN -0.095 nan 8.360 nan 0.000 0.412 382 F N 1.407 121.286 119.950 -0.118 0.000 2.496 382 F HA 0.145 4.698 4.527 0.043 0.000 0.344 382 F C 0.987 176.721 175.800 -0.111 0.000 1.155 382 F CA -0.185 57.711 58.000 -0.173 0.000 1.302 382 F CB 0.204 38.850 39.000 -0.591 0.000 1.159 382 F HN 0.256 nan 8.300 nan 0.000 0.595 383 Q N 4.453 124.311 119.800 0.097 0.000 2.297 383 Q HA 0.120 4.486 4.340 0.044 0.000 0.267 383 Q C -1.468 174.483 176.000 -0.081 0.000 1.006 383 Q CA -1.524 54.222 55.803 -0.096 0.000 0.896 383 Q CB 0.680 29.175 28.738 -0.406 0.000 1.186 383 Q HN 0.285 nan 8.270 nan 0.000 0.392 384 P HA -0.031 nan 4.420 nan 0.000 0.229 384 P C 0.035 177.271 177.300 -0.107 0.000 1.160 384 P CA 0.714 63.826 63.100 0.019 0.000 0.777 384 P CB 0.329 32.047 31.700 0.029 0.000 0.814 385 L N -3.704 117.360 121.223 -0.266 0.000 2.506 385 L HA 0.674 5.040 4.340 0.044 0.000 0.257 385 L C -1.693 174.906 176.870 -0.451 0.000 0.964 385 L CA -1.291 53.354 54.840 -0.324 0.000 0.836 385 L CB 1.523 43.446 42.059 -0.227 0.000 1.384 385 L HN -0.338 nan 8.230 nan 0.000 0.410 386 Y N 0.741 121.007 120.300 -0.057 0.000 2.570 386 Y HA 0.666 5.242 4.550 0.043 0.000 0.345 386 Y C -1.111 174.669 175.900 -0.198 0.000 1.014 386 Y CA -0.662 57.458 58.100 0.032 0.000 1.063 386 Y CB 2.006 40.510 38.460 0.073 0.000 1.272 386 Y HN 0.452 nan 8.280 nan 0.000 0.477 387 Y N 0.556 121.015 120.300 0.265 0.000 2.341 387 Y HA 0.579 5.155 4.550 0.043 0.000 0.337 387 Y C -0.398 175.603 175.900 0.168 0.000 1.014 387 Y CA -1.029 57.154 58.100 0.139 0.000 1.111 387 Y CB 1.454 39.967 38.460 0.089 0.000 1.194 387 Y HN 0.215 nan 8.280 nan 0.000 0.462 388 V N 3.664 123.721 119.914 0.238 0.000 2.394 388 V HA 0.690 4.837 4.120 0.044 0.000 0.282 388 V C 0.087 176.279 176.094 0.164 0.000 1.031 388 V CA -0.945 61.461 62.300 0.176 0.000 0.881 388 V CB 1.006 32.879 31.823 0.085 0.000 0.982 388 V HN 0.885 nan 8.190 nan 0.000 0.451 389 A N 3.359 126.282 122.820 0.171 0.000 2.303 389 A HA 0.624 4.970 4.320 0.044 0.000 0.317 389 A C 0.927 178.489 177.584 -0.037 0.000 1.149 389 A CA -0.435 51.641 52.037 0.065 0.000 0.822 389 A CB 0.671 19.699 19.000 0.048 0.000 1.131 389 A HN 0.794 nan 8.150 nan 0.000 0.493 390 E N 0.475 120.633 120.200 -0.070 0.000 2.107 390 E HA -0.001 4.376 4.350 0.044 0.000 0.191 390 E C 0.642 177.133 176.600 -0.183 0.000 0.982 390 E CA 1.566 57.907 56.400 -0.099 0.000 0.809 390 E CB -0.089 29.567 29.700 -0.073 0.000 0.756 390 E HN 0.841 nan 8.360 nan 0.000 0.459 391 S N -1.965 113.591 115.700 -0.239 0.000 2.627 391 S HA 0.244 4.740 4.470 0.044 0.000 0.268 391 S C 0.113 174.510 174.600 -0.338 0.000 1.130 391 S CA -0.720 57.251 58.200 -0.381 0.000 0.819 391 S CB -0.252 62.800 63.200 -0.246 0.000 1.100 391 S HN -0.124 nan 8.310 nan 0.000 0.465 392 F N 1.727 121.530 119.950 -0.245 0.000 2.259 392 F HA 0.125 4.679 4.527 0.044 0.000 0.298 392 F C 2.394 178.066 175.800 -0.214 0.000 1.088 392 F CA 0.804 58.616 58.000 -0.314 0.000 1.358 392 F CB -1.144 37.781 39.000 -0.125 0.000 1.040 392 F HN 0.545 nan 8.300 nan 0.000 0.505 393 N N 0.447 119.175 118.700 0.047 0.000 2.142 393 N HA -0.191 4.575 4.740 0.044 0.000 0.186 393 N C 1.665 177.174 175.510 -0.001 0.000 1.023 393 N CA 1.582 54.656 53.050 0.039 0.000 0.852 393 N CB -0.603 37.899 38.487 0.024 0.000 0.998 393 N HN 0.336 nan 8.380 nan 0.000 0.424 394 D N 0.391 120.762 120.400 -0.049 0.000 2.097 394 D HA -0.032 4.634 4.640 0.044 0.000 0.195 394 D C 1.817 178.085 176.300 -0.053 0.000 0.989 394 D CA 1.403 55.376 54.000 -0.045 0.000 0.827 394 D CB -0.057 40.706 40.800 -0.063 0.000 0.966 394 D HN 0.216 nan 8.370 nan 0.000 0.456 395 A N 0.595 123.323 122.820 -0.153 0.000 1.940 395 A HA -0.235 4.111 4.320 0.044 0.000 0.219 395 A C 2.126 179.684 177.584 -0.044 0.000 1.176 395 A CA 1.884 53.774 52.037 -0.244 0.000 0.631 395 A CB -0.760 17.788 19.000 -0.753 0.000 0.814 395 A HN 0.299 nan 8.150 nan 0.000 0.446 396 K N -0.703 119.725 120.400 0.046 0.000 2.057 396 K HA -0.199 4.147 4.320 0.044 0.000 0.207 396 K C 1.817 178.519 176.600 0.171 0.000 1.049 396 K CA 1.565 58.013 56.287 0.269 0.000 0.931 396 K CB -0.127 32.507 32.500 0.223 0.000 0.714 396 K HN 0.314 nan 8.250 nan 0.000 0.440 397 E N 1.193 121.453 120.200 0.101 0.000 2.077 397 E HA -0.155 4.221 4.350 0.044 0.000 0.193 397 E C 1.890 178.551 176.600 0.102 0.000 0.989 397 E CA 1.284 57.734 56.400 0.085 0.000 0.800 397 E CB -0.015 29.717 29.700 0.053 0.000 0.746 397 E HN 0.308 nan 8.360 nan 0.000 0.452 398 K N 0.077 120.537 120.400 0.099 0.000 2.103 398 K HA -0.093 4.253 4.320 0.044 0.000 0.207 398 K C 2.146 178.854 176.600 0.181 0.000 1.048 398 K CA 1.073 57.431 56.287 0.119 0.000 0.930 398 K CB -0.051 32.500 32.500 0.085 0.000 0.716 398 K HN -0.049 nan 8.250 nan 0.000 0.444 399 V N 0.738 120.775 119.914 0.205 0.000 2.358 399 V HA -0.217 3.929 4.120 0.044 0.000 0.246 399 V C 2.263 178.495 176.094 0.231 0.000 1.047 399 V CA 1.554 63.998 62.300 0.239 0.000 1.035 399 V CB -0.423 31.555 31.823 0.259 0.000 0.658 399 V HN 0.262 nan 8.190 nan 0.000 0.452 400 R N 0.340 120.942 120.500 0.170 0.000 2.094 400 R HA -0.201 4.165 4.340 0.044 0.000 0.239 400 R C 2.328 178.698 176.300 0.117 0.000 1.137 400 R CA 2.163 58.337 56.100 0.122 0.000 0.943 400 R CB -0.312 30.044 30.300 0.094 0.000 0.850 400 R HN 0.543 nan 8.270 nan 0.000 0.433 401 N N -0.063 118.714 118.700 0.128 0.000 2.084 401 N HA -0.198 4.568 4.740 0.044 0.000 0.190 401 N C 1.515 177.099 175.510 0.123 0.000 1.030 401 N CA 1.256 54.368 53.050 0.104 0.000 0.849 401 N CB -0.527 38.022 38.487 0.103 0.000 1.012 401 N HN 0.168 nan 8.380 nan 0.000 0.423 402 F N 1.783 121.764 119.950 0.052 0.000 2.126 402 F HA -0.138 4.415 4.527 0.044 0.000 0.299 402 F C 2.167 177.991 175.800 0.040 0.000 1.096 402 F CA 1.437 59.474 58.000 0.061 0.000 1.255 402 F CB -0.310 38.744 39.000 0.089 0.000 0.997 402 F HN 0.049 nan 8.300 nan 0.000 0.479 403 A N 0.339 123.274 122.820 0.192 0.000 2.019 403 A HA -0.067 4.279 4.320 0.044 0.000 0.219 403 A C 2.349 179.870 177.584 -0.106 0.000 1.164 403 A CA 1.461 53.528 52.037 0.050 0.000 0.644 403 A CB -1.488 17.563 19.000 0.085 0.000 0.805 403 A HN 0.515 nan 8.150 nan 0.000 0.449 404 A N -0.317 122.456 122.820 -0.079 0.000 2.019 404 A HA -0.087 4.259 4.320 0.044 0.000 0.219 404 A C 2.253 179.732 177.584 -0.176 0.000 1.164 404 A CA 2.204 54.179 52.037 -0.103 0.000 0.644 404 A CB -1.062 17.907 19.000 -0.052 0.000 0.805 404 A HN 0.832 nan 8.150 nan 0.000 0.449 405 T N -2.536 111.858 114.554 -0.266 0.000 3.107 405 T HA 0.353 4.729 4.350 0.044 0.000 0.249 405 T C 0.448 174.891 174.700 -0.428 0.000 1.096 405 T CA -0.231 61.683 62.100 -0.310 0.000 1.012 405 T CB -0.552 68.112 68.868 -0.340 0.000 0.977 405 T HN 0.268 nan 8.240 nan 0.000 0.527 406 I N 4.016 124.290 120.570 -0.493 0.000 2.396 406 I HA 0.248 4.444 4.170 0.044 0.000 0.289 406 I C -1.928 173.845 176.117 -0.573 0.000 1.056 406 I CA -2.584 58.276 61.300 -0.733 0.000 1.365 406 I CB 0.958 38.641 38.000 -0.527 0.000 1.407 406 I HN 0.019 nan 8.210 nan 0.000 0.509 407 P HA 0.103 nan 4.420 nan 0.000 0.263 407 P C -0.639 176.456 177.300 -0.343 0.000 1.345 407 P CA 0.227 63.111 63.100 -0.360 0.000 1.119 407 P CB 0.036 31.586 31.700 -0.251 0.000 1.363 408 R N 4.319 124.594 120.500 -0.375 0.000 2.561 408 R HA 0.308 4.674 4.340 0.044 0.000 0.297 408 R C -1.510 174.494 176.300 -0.493 0.000 0.969 408 R CA -1.769 54.016 56.100 -0.526 0.000 0.879 408 R CB 2.054 31.920 30.300 -0.725 0.000 1.178 408 R HN 0.196 nan 8.270 nan 0.000 0.445 409 P HA -0.031 nan 4.420 nan 0.000 0.244 409 P C -0.695 176.581 177.300 -0.040 0.000 1.211 409 P CA 0.787 63.797 63.100 -0.150 0.000 0.760 409 P CB 0.012 31.735 31.700 0.039 0.000 0.961 410 F N -3.613 116.336 119.950 -0.002 0.000 2.985 410 F HA 0.727 5.280 4.527 0.044 0.000 0.322 410 F C -0.943 174.844 175.800 -0.021 0.000 1.187 410 F CA -1.700 56.303 58.000 0.005 0.000 0.910 410 F CB 0.470 39.496 39.000 0.044 0.000 1.411 410 F HN -0.366 nan 8.300 nan 0.000 0.492 411 S N 0.399 116.306 115.700 0.344 0.000 2.536 411 S HA 0.857 5.353 4.470 0.044 0.000 0.298 411 S C -1.215 173.543 174.600 0.263 0.000 1.083 411 S CA -0.350 57.965 58.200 0.192 0.000 0.995 411 S CB 1.510 64.760 63.200 0.084 0.000 1.058 411 S HN 1.371 nan 8.310 nan 0.000 0.488 412 V N 2.116 122.126 119.914 0.160 0.000 2.919 412 V HA 0.844 4.991 4.120 0.044 0.000 0.316 412 V C -0.492 175.625 176.094 0.038 0.000 1.077 412 V CA -0.962 61.393 62.300 0.091 0.000 0.977 412 V CB 1.719 33.556 31.823 0.023 0.000 1.039 412 V HN 0.987 nan 8.190 nan 0.000 0.441 413 R N 1.653 122.168 120.500 0.026 0.000 2.604 413 R HA 0.442 4.808 4.340 0.044 0.000 0.270 413 R C -2.375 173.947 176.300 0.036 0.000 1.052 413 R CA -0.634 55.481 56.100 0.024 0.000 0.902 413 R CB 2.325 32.637 30.300 0.020 0.000 1.233 413 R HN 0.917 nan 8.270 nan 0.000 0.455 414 Y N 2.196 122.419 120.300 -0.129 0.000 2.323 414 Y HA 0.296 4.873 4.550 0.044 0.000 0.331 414 Y C -0.761 175.076 175.900 -0.104 0.000 1.092 414 Y CA -0.732 57.259 58.100 -0.182 0.000 1.150 414 Y CB 1.450 39.750 38.460 -0.267 0.000 1.200 414 Y HN 0.586 nan 8.280 nan 0.000 0.472 415 D N 8.248 128.239 120.400 -0.682 0.000 2.472 415 D HA 0.322 4.988 4.640 0.044 0.000 0.234 415 D C -2.049 173.786 176.300 -0.775 0.000 1.088 415 D CA -2.675 51.039 54.000 -0.477 0.000 0.882 415 D CB 1.568 42.233 40.800 -0.226 0.000 1.037 415 D HN 0.299 nan 8.370 nan 0.000 0.520 416 P HA -0.173 nan 4.420 nan 0.000 0.219 416 P C 0.955 178.035 177.300 -0.368 0.000 1.146 416 P CA 0.953 63.750 63.100 -0.505 0.000 0.808 416 P CB 0.105 31.596 31.700 -0.349 0.000 0.779 417 Y N 1.054 121.241 120.300 -0.187 0.000 2.181 417 Y HA -0.130 4.447 4.550 0.044 0.000 0.288 417 Y C 2.560 178.396 175.900 -0.105 0.000 1.146 417 Y CA 2.221 60.253 58.100 -0.113 0.000 1.164 417 Y CB -1.472 36.932 38.460 -0.093 0.000 0.982 417 Y HN 0.127 nan 8.280 nan 0.000 0.515 418 T N -4.018 110.538 114.554 0.004 0.000 3.010 418 T HA 0.115 4.491 4.350 0.044 0.000 0.257 418 T C 0.382 175.048 174.700 -0.056 0.000 1.020 418 T CA 0.072 62.162 62.100 -0.018 0.000 0.938 418 T CB 0.034 68.892 68.868 -0.018 0.000 1.049 418 T HN 0.329 nan 8.240 nan 0.000 0.522 419 Q N 0.615 120.303 119.800 -0.185 0.000 2.470 419 Q HA -0.142 4.224 4.340 0.044 0.000 0.294 419 Q C -0.514 175.541 176.000 0.092 0.000 1.356 419 Q CA 0.394 56.146 55.803 -0.084 0.000 0.805 419 Q CB -1.446 27.364 28.738 0.120 0.000 1.157 419 Q HN 0.605 nan 8.270 nan 0.000 0.431 420 R N 0.133 120.561 120.500 -0.119 0.000 2.795 420 R HA 0.573 4.939 4.340 0.044 0.000 0.275 420 R C -0.452 175.857 176.300 0.015 0.000 0.981 420 R CA -1.095 55.045 56.100 0.067 0.000 0.917 420 R CB 1.392 31.698 30.300 0.011 0.000 1.202 420 R HN 0.046 nan 8.270 nan 0.000 0.469 421 I N 2.360 123.002 120.570 0.120 0.000 2.365 421 I HA 0.170 4.366 4.170 0.044 0.000 0.291 421 I C 0.240 176.383 176.117 0.043 0.000 1.004 421 I CA -0.061 61.280 61.300 0.068 0.000 1.311 421 I CB 1.406 39.465 38.000 0.097 0.000 1.401 421 I HN 0.422 nan 8.210 nan 0.000 0.491 422 E N 5.671 125.882 120.200 0.017 0.000 2.134 422 E HA 0.297 4.674 4.350 0.044 0.000 0.278 422 E C -0.912 175.700 176.600 0.019 0.000 0.959 422 E CA -0.599 55.806 56.400 0.008 0.000 0.783 422 E CB 2.460 32.159 29.700 -0.003 0.000 1.095 422 E HN 0.208 nan 8.360 nan 0.000 0.399 423 V N 5.877 125.789 119.914 -0.003 0.000 2.368 423 V HA 0.245 4.392 4.120 0.044 0.000 0.266 423 V C 0.359 176.468 176.094 0.024 0.000 1.045 423 V CA -0.249 62.037 62.300 -0.024 0.000 0.899 423 V CB 0.092 31.816 31.823 -0.164 0.000 1.006 423 V HN 0.443 nan 8.190 nan 0.000 0.470 424 L N 0.000 121.276 121.223 0.088 0.000 2.949 424 L HA 0.000 4.366 4.340 0.044 0.000 0.249 424 L CA 0.000 54.891 54.840 0.086 0.000 0.813 424 L CB 0.000 42.099 42.059 0.066 0.000 0.961 424 L HN 0.000 nan 8.230 nan 0.000 0.502