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 1mmt_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 0.000 174.782 174.700 0.136 0.000 1.109 117 T CA 0.000 62.162 62.100 0.103 0.000 1.349 117 T CB 0.000 68.921 68.868 0.088 0.000 0.612 118 V N 5.547 125.557 119.914 0.159 0.000 2.461 118 V HA 0.459 4.613 4.120 0.056 0.000 0.275 118 V C -1.420 174.809 176.094 0.224 0.000 1.047 118 V CA -1.027 61.405 62.300 0.220 0.000 0.955 118 V CB 0.867 32.852 31.823 0.270 0.000 0.988 118 V HN 0.754 nan 8.190 nan 0.000 0.471 119 P HA 0.060 nan 4.420 nan 0.000 0.274 119 P C -0.542 176.982 177.300 0.373 0.000 1.231 119 P CA -0.625 62.642 63.100 0.278 0.000 0.790 119 P CB 0.762 32.609 31.700 0.245 0.000 0.951 120 W N 4.596 125.996 121.300 0.166 0.000 2.193 120 W HA 0.301 4.994 4.660 0.056 0.000 0.338 120 W C -0.816 175.853 176.519 0.249 0.000 1.310 120 W CA 0.359 57.766 57.345 0.104 0.000 1.243 120 W CB 0.046 29.532 29.460 0.044 0.000 1.165 120 W HN 0.344 nan 8.180 nan 0.000 0.566 121 F N 4.790 124.116 119.950 -1.040 0.000 2.619 121 F HA 0.621 5.182 4.527 0.056 0.000 0.308 121 F C -2.605 172.296 175.800 -1.498 0.000 1.097 121 F CA -3.509 53.912 58.000 -0.965 0.000 0.953 121 F CB 0.477 39.294 39.000 -0.305 0.000 1.287 121 F HN 0.126 nan 8.300 nan 0.000 0.446 122 P HA 0.222 nan 4.420 nan 0.000 0.268 122 P C -0.578 176.778 177.300 0.094 0.000 1.205 122 P CA -0.114 62.786 63.100 -0.332 0.000 0.771 122 P CB 1.608 33.378 31.700 0.117 0.000 0.858 123 R N 0.403 120.939 120.500 0.060 0.000 2.446 123 R HA 0.157 4.530 4.340 0.056 0.000 0.254 123 R C 0.612 177.133 176.300 0.369 0.000 0.918 123 R CA 0.336 56.570 56.100 0.222 0.000 1.069 123 R CB 0.594 30.890 30.300 -0.007 0.000 1.194 123 R HN 0.641 nan 8.270 nan 0.000 0.534 124 T N -3.928 110.759 114.554 0.221 0.000 2.883 124 T HA 0.365 4.749 4.350 0.056 0.000 0.296 124 T C 0.996 175.530 174.700 -0.278 0.000 1.117 124 T CA -0.807 61.371 62.100 0.129 0.000 1.006 124 T CB 1.573 70.452 68.868 0.018 0.000 1.191 124 T HN -0.152 nan 8.240 nan 0.000 0.508 125 I N 0.701 121.118 120.570 -0.256 0.000 2.286 125 I HA -0.190 4.013 4.170 0.056 0.000 0.248 125 I C 2.468 178.381 176.117 -0.340 0.000 1.115 125 I CA 1.374 62.419 61.300 -0.424 0.000 1.392 125 I CB -0.183 37.732 38.000 -0.141 0.000 1.065 125 I HN 0.688 nan 8.210 nan 0.000 0.418 126 Q N 0.413 119.999 119.800 -0.356 0.000 2.170 126 Q HA -0.209 4.164 4.340 0.056 0.000 0.203 126 Q C 1.898 177.782 176.000 -0.192 0.000 0.976 126 Q CA 1.218 56.713 55.803 -0.513 0.000 0.858 126 Q CB -0.230 28.060 28.738 -0.745 0.000 0.907 126 Q HN 0.450 nan 8.270 nan 0.000 0.433 127 E N -0.062 120.052 120.200 -0.144 0.000 2.268 127 E HA -0.102 4.281 4.350 0.056 0.000 0.195 127 E C 1.519 178.089 176.600 -0.051 0.000 0.995 127 E CA 0.354 56.760 56.400 0.009 0.000 0.836 127 E CB -0.057 29.732 29.700 0.149 0.000 0.763 127 E HN 0.348 nan 8.360 nan 0.000 0.491 128 L N 0.891 121.973 121.223 -0.236 0.000 2.187 128 L HA -0.210 4.164 4.340 0.056 0.000 0.213 128 L C 1.567 178.022 176.870 -0.692 0.000 1.100 128 L CA 0.800 55.345 54.840 -0.492 0.000 0.765 128 L CB -0.313 41.607 42.059 -0.233 0.000 0.904 128 L HN 0.051 nan 8.230 nan 0.000 0.437 129 D N -0.224 120.018 120.400 -0.263 0.000 2.309 129 D HA -0.178 4.496 4.640 0.056 0.000 0.212 129 D C 2.154 178.331 176.300 -0.206 0.000 0.968 129 D CA 0.617 54.529 54.000 -0.147 0.000 0.882 129 D CB -0.120 40.697 40.800 0.028 0.000 0.918 129 D HN 0.222 nan 8.370 nan 0.000 0.503 130 R N 0.250 120.592 120.500 -0.264 0.000 2.105 130 R HA -0.161 4.213 4.340 0.056 0.000 0.239 130 R C 1.377 177.616 176.300 -0.102 0.000 1.135 130 R CA 1.344 57.332 56.100 -0.186 0.000 0.967 130 R CB -0.166 30.010 30.300 -0.207 0.000 0.861 130 R HN 0.347 nan 8.270 nan 0.000 0.442 131 F N -2.417 117.579 119.950 0.076 0.000 2.678 131 F HA 0.557 5.117 4.527 0.055 0.000 0.305 131 F C 1.580 177.424 175.800 0.073 0.000 1.090 131 F CA -0.494 57.547 58.000 0.067 0.000 1.272 131 F CB -0.417 38.648 39.000 0.108 0.000 1.060 131 F HN -0.058 nan 8.300 nan 0.000 0.576 132 A N 1.527 124.360 122.820 0.021 0.000 1.997 132 A HA -0.247 4.107 4.320 0.056 0.000 0.221 132 A C 1.731 179.462 177.584 0.244 0.000 1.172 132 A CA 2.151 54.283 52.037 0.158 0.000 0.645 132 A CB -0.849 18.222 19.000 0.117 0.000 0.813 132 A HN 0.489 nan 8.150 nan 0.000 0.454 133 N N 0.116 118.943 118.700 0.212 0.000 2.322 133 N HA 0.023 4.797 4.740 0.056 0.000 0.194 133 N C -0.398 175.229 175.510 0.196 0.000 1.126 133 N CA 0.240 53.442 53.050 0.254 0.000 0.845 133 N CB 0.276 38.812 38.487 0.082 0.000 0.976 133 N HN 0.426 nan 8.380 nan 0.000 0.475 134 Q N 1.284 121.199 119.800 0.190 0.000 2.441 134 Q HA 0.257 4.631 4.340 0.056 0.000 0.234 134 Q C 0.068 176.154 176.000 0.145 0.000 1.078 134 Q CA -0.002 55.888 55.803 0.144 0.000 0.907 134 Q CB 0.865 29.691 28.738 0.146 0.000 1.269 134 Q HN 0.107 nan 8.270 nan 0.000 0.502 135 I N 2.850 123.502 120.570 0.137 0.000 2.577 135 I HA 0.482 4.685 4.170 0.056 0.000 0.305 135 I C 0.554 176.703 176.117 0.054 0.000 0.986 135 I CA -0.699 60.670 61.300 0.116 0.000 1.189 135 I CB 0.972 39.066 38.000 0.155 0.000 1.355 135 I HN 0.383 nan 8.210 nan 0.000 0.476 136 L N 2.624 123.854 121.223 0.012 0.000 2.161 136 L HA 0.768 5.141 4.340 0.056 0.000 0.248 136 L C -0.009 176.800 176.870 -0.103 0.000 1.088 136 L CA -0.607 54.206 54.840 -0.045 0.000 0.987 136 L CB 1.900 43.918 42.059 -0.068 0.000 1.563 136 L HN 0.803 nan 8.230 nan 0.000 0.472 137 S N -2.491 113.104 115.700 -0.175 0.000 2.636 137 S HA 0.396 4.900 4.470 0.056 0.000 0.268 137 S C -0.838 173.592 174.600 -0.282 0.000 1.159 137 S CA -0.666 57.389 58.200 -0.241 0.000 0.815 137 S CB 0.670 63.776 63.200 -0.156 0.000 1.130 137 S HN 0.490 nan 8.310 nan 0.000 0.471 138 Y N 0.986 121.274 120.300 -0.021 0.000 2.495 138 Y HA 0.388 4.971 4.550 0.055 0.000 0.293 138 Y C 1.841 177.708 175.900 -0.056 0.000 1.186 138 Y CA 0.140 58.231 58.100 -0.015 0.000 1.266 138 Y CB 0.010 38.492 38.460 0.036 0.000 1.101 138 Y HN 1.210 nan 8.280 nan 0.000 0.517 139 G N 1.018 109.816 108.800 -0.005 0.000 2.338 139 G HA2 -0.268 3.726 3.960 0.056 0.000 0.296 139 G HA3 -0.268 3.726 3.960 0.056 0.000 0.296 139 G C 0.617 175.486 174.900 -0.053 0.000 1.040 139 G CA 0.407 45.480 45.100 -0.045 0.000 1.004 139 G HN 0.546 nan 8.290 nan 0.000 0.509 140 A N -0.962 121.760 122.820 -0.162 0.000 2.430 140 A HA 0.573 4.927 4.320 0.056 0.000 0.243 140 A C 1.630 179.098 177.584 -0.193 0.000 1.254 140 A CA 1.124 53.112 52.037 -0.081 0.000 0.914 140 A CB 0.105 19.130 19.000 0.043 0.000 0.998 140 A HN 0.442 nan 8.150 nan 0.000 0.515 141 E N 0.292 120.274 120.200 -0.363 0.000 2.171 141 E HA -0.158 4.225 4.350 0.056 0.000 0.197 141 E C 1.121 177.736 176.600 0.025 0.000 0.997 141 E CA 1.275 57.540 56.400 -0.225 0.000 0.810 141 E CB -0.251 29.356 29.700 -0.155 0.000 0.738 141 E HN 0.672 nan 8.360 nan 0.000 0.467 142 L N 0.479 121.715 121.223 0.023 0.000 2.667 142 L HA 0.195 4.569 4.340 0.056 0.000 0.232 142 L C -0.153 176.760 176.870 0.072 0.000 1.138 142 L CA -0.423 54.447 54.840 0.050 0.000 0.921 142 L CB 0.112 42.185 42.059 0.023 0.000 1.180 142 L HN -0.086 nan 8.230 nan 0.000 0.487 143 D N 1.124 121.601 120.400 0.128 0.000 2.401 143 D HA 0.157 4.831 4.640 0.056 0.000 0.254 143 D C 1.058 177.404 176.300 0.077 0.000 1.192 143 D CA 0.213 54.295 54.000 0.137 0.000 0.885 143 D CB 1.809 42.804 40.800 0.326 0.000 1.147 143 D HN 0.115 nan 8.370 nan 0.000 0.478 144 A N 2.928 125.748 122.820 -0.000 0.000 2.168 144 A HA -0.127 4.226 4.320 0.056 0.000 0.215 144 A C 1.685 179.206 177.584 -0.104 0.000 1.152 144 A CA 0.831 52.846 52.037 -0.036 0.000 0.716 144 A CB -0.018 18.958 19.000 -0.040 0.000 0.794 144 A HN 0.560 nan 8.150 nan 0.000 0.465 145 D N -1.219 119.059 120.400 -0.202 0.000 2.348 145 D HA -0.035 4.639 4.640 0.056 0.000 0.211 145 D C 0.247 176.211 176.300 -0.560 0.000 0.998 145 D CA 0.582 54.337 54.000 -0.410 0.000 0.873 145 D CB -0.000 40.465 40.800 -0.558 0.000 0.925 145 D HN 0.472 nan 8.370 nan 0.000 0.524 146 H N -0.203 118.888 119.070 0.035 0.000 2.379 146 H HA 0.209 4.798 4.556 0.054 0.000 0.229 146 H C -1.823 173.479 175.328 -0.044 0.000 1.423 146 H CA -1.276 54.778 56.048 0.010 0.000 1.375 146 H CB 1.140 31.045 29.762 0.237 0.000 1.592 146 H HN 0.217 nan 8.280 nan 0.000 0.507 147 P HA -0.082 nan 4.420 nan 0.000 0.226 147 P C 1.714 178.829 177.300 -0.309 0.000 1.153 147 P CA 0.784 63.813 63.100 -0.119 0.000 0.777 147 P CB 0.061 31.685 31.700 -0.127 0.000 0.794 148 G N -0.053 108.371 108.800 -0.627 0.000 2.475 148 G HA2 -0.268 3.726 3.960 0.056 0.000 0.220 148 G HA3 -0.268 3.726 3.960 0.056 0.000 0.220 148 G C 1.180 175.586 174.900 -0.823 0.000 1.125 148 G CA 0.401 44.801 45.100 -1.167 0.000 0.755 148 G HN 0.151 nan 8.290 nan 0.000 0.565 149 F N 1.060 120.829 119.950 -0.301 0.000 2.171 149 F HA 0.072 4.634 4.527 0.059 0.000 0.300 149 F C 2.614 178.464 175.800 0.083 0.000 1.090 149 F CA 1.266 59.241 58.000 -0.042 0.000 1.293 149 F CB -0.137 38.887 39.000 0.041 0.000 1.013 149 F HN 0.098 nan 8.300 nan 0.000 0.486 150 K N -0.403 120.102 120.400 0.175 0.000 2.365 150 K HA -0.110 4.243 4.320 0.056 0.000 0.199 150 K C 0.437 177.115 176.600 0.130 0.000 1.045 150 K CA 0.462 56.831 56.287 0.137 0.000 0.962 150 K CB -0.312 32.235 32.500 0.078 0.000 0.759 150 K HN 0.038 nan 8.250 nan 0.000 0.469 151 D N 2.146 122.616 120.400 0.116 0.000 2.426 151 D HA -0.035 4.638 4.640 0.056 0.000 0.261 151 D C -1.404 175.040 176.300 0.241 0.000 1.245 151 D CA -1.528 52.579 54.000 0.179 0.000 0.917 151 D CB 1.130 42.086 40.800 0.260 0.000 1.123 151 D HN 0.018 nan 8.370 nan 0.000 0.508 152 P HA -0.165 nan 4.420 nan 0.000 0.216 152 P C 1.539 178.920 177.300 0.135 0.000 1.150 152 P CA 0.607 63.788 63.100 0.134 0.000 0.837 152 P CB 0.373 32.129 31.700 0.093 0.000 0.786 153 V N -0.791 119.215 119.914 0.153 0.000 2.358 153 V HA -0.236 3.918 4.120 0.056 0.000 0.246 153 V C 2.711 178.905 176.094 0.166 0.000 1.047 153 V CA 1.718 64.097 62.300 0.133 0.000 1.035 153 V CB -1.698 30.201 31.823 0.127 0.000 0.658 153 V HN -0.005 nan 8.190 nan 0.000 0.452 154 Y N 1.664 122.040 120.300 0.127 0.000 2.145 154 Y HA -0.226 4.344 4.550 0.033 0.000 0.286 154 Y C 2.712 178.689 175.900 0.128 0.000 1.145 154 Y CA 1.764 59.955 58.100 0.153 0.000 1.148 154 Y CB -0.278 38.336 38.460 0.257 0.000 0.981 154 Y HN 0.069 nan 8.280 nan 0.000 0.507 155 R N 0.242 120.805 120.500 0.105 0.000 2.091 155 R HA -0.166 4.208 4.340 0.056 0.000 0.238 155 R C 2.549 178.813 176.300 -0.060 0.000 1.136 155 R CA 1.315 57.409 56.100 -0.010 0.000 0.959 155 R CB -0.722 29.647 30.300 0.115 0.000 0.856 155 R HN 0.472 nan 8.270 nan 0.000 0.437 156 A N 1.056 123.871 122.820 -0.009 0.000 1.972 156 A HA -0.144 4.210 4.320 0.056 0.000 0.219 156 A C 1.984 179.531 177.584 -0.061 0.000 1.169 156 A CA 1.159 53.183 52.037 -0.022 0.000 0.635 156 A CB -0.244 18.757 19.000 0.003 0.000 0.810 156 A HN 0.085 nan 8.150 nan 0.000 0.446 157 R N -0.608 119.851 120.500 -0.067 0.000 2.073 157 R HA 0.009 4.383 4.340 0.056 0.000 0.229 157 R C 2.200 178.499 176.300 -0.002 0.000 1.120 157 R CA 0.864 56.935 56.100 -0.047 0.000 0.967 157 R CB -0.595 29.742 30.300 0.062 0.000 0.862 157 R HN 0.409 nan 8.270 nan 0.000 0.436 158 R N 1.176 121.594 120.500 -0.138 0.000 2.091 158 R HA -0.140 4.233 4.340 0.056 0.000 0.238 158 R C 2.099 178.359 176.300 -0.066 0.000 1.136 158 R CA 1.312 57.314 56.100 -0.163 0.000 0.959 158 R CB -0.496 29.561 30.300 -0.405 0.000 0.856 158 R HN 0.084 nan 8.270 nan 0.000 0.437 159 K N 1.449 121.804 120.400 -0.076 0.000 2.063 159 K HA -0.175 4.178 4.320 0.056 0.000 0.208 159 K C 2.004 178.566 176.600 -0.065 0.000 1.048 159 K CA 1.686 57.948 56.287 -0.041 0.000 0.928 159 K CB -0.162 32.323 32.500 -0.024 0.000 0.713 159 K HN 0.250 nan 8.250 nan 0.000 0.442 160 Q N -1.035 118.688 119.800 -0.128 0.000 2.050 160 Q HA -0.105 4.269 4.340 0.056 0.000 0.202 160 Q C 2.104 177.949 176.000 -0.257 0.000 0.980 160 Q CA 1.888 57.551 55.803 -0.233 0.000 0.840 160 Q CB -0.204 28.303 28.738 -0.385 0.000 0.898 160 Q HN 0.347 nan 8.270 nan 0.000 0.424 161 F N 0.324 120.222 119.950 -0.087 0.000 2.186 161 F HA -0.140 4.412 4.527 0.042 0.000 0.299 161 F C 2.389 178.104 175.800 -0.142 0.000 1.090 161 F CA 0.676 58.636 58.000 -0.068 0.000 1.307 161 F CB -0.255 38.770 39.000 0.041 0.000 1.019 161 F HN 0.082 nan 8.300 nan 0.000 0.489 162 A N 0.120 122.907 122.820 -0.055 0.000 1.902 162 A HA -0.195 4.158 4.320 0.056 0.000 0.217 162 A C 1.949 179.171 177.584 -0.603 0.000 1.181 162 A CA 2.014 53.795 52.037 -0.427 0.000 0.623 162 A CB -0.776 18.008 19.000 -0.360 0.000 0.818 162 A HN 0.253 nan 8.150 nan 0.000 0.443 163 D N 0.103 120.392 120.400 -0.185 0.000 2.149 163 D HA -0.134 4.539 4.640 0.056 0.000 0.198 163 D C 1.861 178.166 176.300 0.008 0.000 0.990 163 D CA 1.204 55.212 54.000 0.015 0.000 0.839 163 D CB -0.343 40.479 40.800 0.037 0.000 0.948 163 D HN 0.551 nan 8.370 nan 0.000 0.460 164 I N 1.150 121.698 120.570 -0.036 0.000 2.226 164 I HA -0.240 3.964 4.170 0.056 0.000 0.245 164 I C 2.502 178.653 176.117 0.057 0.000 1.100 164 I CA 1.016 62.326 61.300 0.017 0.000 1.374 164 I CB -0.206 37.801 38.000 0.013 0.000 1.057 164 I HN -0.076 nan 8.210 nan 0.000 0.413 165 A N 0.101 122.905 122.820 -0.026 0.000 1.969 165 A HA -0.195 4.159 4.320 0.056 0.000 0.218 165 A C 2.090 179.759 177.584 0.142 0.000 1.169 165 A CA 1.328 53.370 52.037 0.008 0.000 0.635 165 A CB -0.747 18.199 19.000 -0.089 0.000 0.810 165 A HN 0.372 nan 8.150 nan 0.000 0.445 166 Y N 0.718 121.081 120.300 0.106 0.000 2.242 166 Y HA -0.085 4.500 4.550 0.058 0.000 0.291 166 Y C 2.007 177.946 175.900 0.066 0.000 1.137 166 Y CA 0.973 59.120 58.100 0.079 0.000 1.181 166 Y CB -0.479 38.012 38.460 0.051 0.000 0.989 166 Y HN 0.342 nan 8.280 nan 0.000 0.527 167 N N -1.262 117.571 118.700 0.222 0.000 2.412 167 N HA -0.096 4.677 4.740 0.056 0.000 0.184 167 N C 0.139 175.703 175.510 0.091 0.000 1.101 167 N CA 0.097 53.219 53.050 0.120 0.000 0.881 167 N CB -0.325 38.211 38.487 0.082 0.000 0.969 167 N HN 0.291 nan 8.380 nan 0.000 0.459 168 Y N 2.056 122.373 120.300 0.028 0.000 2.379 168 Y HA 0.171 4.755 4.550 0.056 0.000 0.337 168 Y C 0.212 176.091 175.900 -0.035 0.000 1.238 168 Y CA 0.059 58.157 58.100 -0.003 0.000 1.405 168 Y CB 0.535 39.003 38.460 0.013 0.000 1.310 168 Y HN -0.197 nan 8.280 nan 0.000 0.569 169 R N 2.607 122.529 120.500 -0.964 0.000 2.698 169 R HA 0.152 4.525 4.340 0.056 0.000 0.275 169 R C -1.166 174.572 176.300 -0.936 0.000 1.001 169 R CA -1.142 54.522 56.100 -0.727 0.000 0.896 169 R CB 0.845 30.780 30.300 -0.608 0.000 1.218 169 R HN 1.010 nan 8.270 nan 0.000 0.462 170 H N -0.544 118.367 119.070 -0.265 0.000 3.177 170 H HA 0.119 4.709 4.556 0.057 0.000 0.313 170 H C 1.320 176.559 175.328 -0.150 0.000 0.983 170 H CA 1.058 57.034 56.048 -0.120 0.000 1.358 170 H CB 0.082 29.800 29.762 -0.074 0.000 1.294 170 H HN 0.904 nan 8.280 nan 0.000 0.587 171 G N 1.536 110.401 108.800 0.109 0.000 2.458 171 G HA2 -0.367 3.626 3.960 0.056 0.000 0.237 171 G HA3 -0.367 3.626 3.960 0.056 0.000 0.237 171 G C 0.410 175.324 174.900 0.024 0.000 1.113 171 G CA 0.299 45.449 45.100 0.082 0.000 0.655 171 G HN 0.901 nan 8.290 nan 0.000 0.513 172 Q N 2.262 121.963 119.800 -0.166 0.000 2.414 172 Q HA 0.291 4.665 4.340 0.056 0.000 0.288 172 Q C -1.992 174.100 176.000 0.154 0.000 1.086 172 Q CA -0.186 55.532 55.803 -0.142 0.000 0.943 172 Q CB 0.425 28.889 28.738 -0.457 0.000 1.282 172 Q HN 0.433 nan 8.270 nan 0.000 0.438 173 P HA 0.113 nan 4.420 nan 0.000 0.280 173 P C -0.639 176.809 177.300 0.246 0.000 1.244 173 P CA 0.052 63.254 63.100 0.170 0.000 0.784 173 P CB 0.538 32.293 31.700 0.093 0.000 0.913 174 I N 5.142 125.821 120.570 0.181 0.000 2.505 174 I HA 0.064 4.267 4.170 0.056 0.000 0.287 174 I C -1.784 174.376 176.117 0.072 0.000 1.104 174 I CA -1.791 59.559 61.300 0.083 0.000 1.387 174 I CB -0.286 37.689 38.000 -0.041 0.000 1.404 174 I HN 0.139 nan 8.210 nan 0.000 0.528 175 P HA 0.063 nan 4.420 nan 0.000 0.262 175 P C -0.608 176.705 177.300 0.021 0.000 1.182 175 P CA 0.059 63.187 63.100 0.047 0.000 0.761 175 P CB 0.384 32.111 31.700 0.045 0.000 0.795 176 R N 1.715 122.221 120.500 0.009 0.000 2.490 176 R HA 0.426 4.800 4.340 0.056 0.000 0.280 176 R C -0.364 175.911 176.300 -0.042 0.000 1.077 176 R CA -0.557 55.541 56.100 -0.002 0.000 1.065 176 R CB 0.541 30.841 30.300 0.001 0.000 1.003 176 R HN 0.251 nan 8.270 nan 0.000 0.470 177 V N 1.506 121.378 119.914 -0.070 0.000 2.864 177 V HA 0.227 4.381 4.120 0.056 0.000 0.314 177 V C -0.304 175.649 176.094 -0.235 0.000 1.073 177 V CA -0.822 61.361 62.300 -0.195 0.000 0.956 177 V CB 1.976 33.631 31.823 -0.279 0.000 1.023 177 V HN 0.737 nan 8.190 nan 0.000 0.435 178 E N 2.061 122.113 120.200 -0.245 0.000 2.073 178 E HA 0.385 4.769 4.350 0.056 0.000 0.269 178 E C -1.504 174.991 176.600 -0.175 0.000 0.917 178 E CA -0.458 55.859 56.400 -0.139 0.000 0.757 178 E CB 0.701 30.353 29.700 -0.080 0.000 1.111 178 E HN 0.604 nan 8.360 nan 0.000 0.410 179 Y N 2.877 123.196 120.300 0.031 0.000 2.326 179 Y HA 0.139 4.716 4.550 0.045 0.000 0.333 179 Y C 1.048 176.973 175.900 0.042 0.000 1.240 179 Y CA -0.213 57.928 58.100 0.068 0.000 1.365 179 Y CB 0.718 39.210 38.460 0.053 0.000 1.289 179 Y HN 0.383 nan 8.280 nan 0.000 0.548 180 M N 1.132 120.865 119.600 0.222 0.000 2.197 180 M HA 0.121 4.634 4.480 0.056 0.000 0.305 180 M C 1.168 177.545 176.300 0.129 0.000 1.162 180 M CA -0.575 54.804 55.300 0.132 0.000 1.099 180 M CB 0.614 33.279 32.600 0.109 0.000 1.430 180 M HN 0.651 nan 8.290 nan 0.000 0.481 181 E N 1.099 121.350 120.200 0.086 0.000 2.058 181 E HA -0.204 4.179 4.350 0.056 0.000 0.194 181 E C 1.685 178.332 176.600 0.078 0.000 0.997 181 E CA 1.830 58.274 56.400 0.073 0.000 0.801 181 E CB -0.264 29.467 29.700 0.052 0.000 0.746 181 E HN 0.628 nan 8.360 nan 0.000 0.450 182 E N 1.032 121.276 120.200 0.074 0.000 2.049 182 E HA -0.196 4.187 4.350 0.056 0.000 0.198 182 E C 2.029 178.681 176.600 0.086 0.000 1.007 182 E CA 1.559 57.997 56.400 0.063 0.000 0.809 182 E CB -0.152 29.572 29.700 0.040 0.000 0.749 182 E HN 0.373 nan 8.360 nan 0.000 0.450 183 E N 0.240 120.515 120.200 0.125 0.000 2.077 183 E HA -0.184 4.199 4.350 0.056 0.000 0.193 183 E C 2.005 178.672 176.600 0.111 0.000 0.989 183 E CA 1.047 57.536 56.400 0.149 0.000 0.800 183 E CB -0.087 29.772 29.700 0.265 0.000 0.746 183 E HN 0.162 nan 8.360 nan 0.000 0.452 184 K N 1.015 121.476 120.400 0.103 0.000 2.057 184 K HA -0.120 4.234 4.320 0.056 0.000 0.207 184 K C 2.079 178.761 176.600 0.136 0.000 1.049 184 K CA 1.085 57.422 56.287 0.085 0.000 0.931 184 K CB 0.003 32.543 32.500 0.067 0.000 0.714 184 K HN 0.001 nan 8.250 nan 0.000 0.440 185 K N 0.079 120.544 120.400 0.109 0.000 2.057 185 K HA -0.088 4.266 4.320 0.056 0.000 0.207 185 K C 2.203 178.874 176.600 0.117 0.000 1.049 185 K CA 1.584 57.931 56.287 0.101 0.000 0.931 185 K CB -0.187 32.358 32.500 0.074 0.000 0.714 185 K HN 0.098 nan 8.250 nan 0.000 0.440 186 T N 1.005 115.633 114.554 0.125 0.000 2.708 186 T HA -0.198 4.186 4.350 0.056 0.000 0.266 186 T C 1.247 176.041 174.700 0.156 0.000 1.037 186 T CA 1.198 63.376 62.100 0.130 0.000 1.146 186 T CB -0.286 68.654 68.868 0.120 0.000 0.865 186 T HN 0.463 nan 8.240 nan 0.000 0.435 187 W N 2.057 123.361 121.300 0.007 0.000 2.335 187 W HA -0.127 4.564 4.660 0.051 0.000 0.311 187 W C 2.300 178.864 176.519 0.075 0.000 1.213 187 W CA 1.391 58.739 57.345 0.004 0.000 1.274 187 W CB -0.979 28.413 29.460 -0.113 0.000 1.148 187 W HN 0.348 nan 8.180 nan 0.000 0.498 188 G N 0.421 109.327 108.800 0.176 0.000 2.440 188 G HA2 -0.291 3.703 3.960 0.056 0.000 0.218 188 G HA3 -0.291 3.703 3.960 0.056 0.000 0.218 188 G C 1.486 176.405 174.900 0.031 0.000 1.154 188 G CA 1.859 47.018 45.100 0.099 0.000 0.767 188 G HN 0.310 nan 8.290 nan 0.000 0.552 189 T N 0.680 115.257 114.554 0.038 0.000 2.708 189 T HA -0.100 4.284 4.350 0.056 0.000 0.266 189 T C 2.571 177.268 174.700 -0.004 0.000 1.037 189 T CA 1.259 63.369 62.100 0.017 0.000 1.146 189 T CB -0.273 68.641 68.868 0.078 0.000 0.865 189 T HN 0.059 nan 8.240 nan 0.000 0.435 190 V N 0.937 120.876 119.914 0.041 0.000 2.261 190 V HA -0.124 4.030 4.120 0.056 0.000 0.246 190 V C 1.954 177.959 176.094 -0.148 0.000 1.047 190 V CA 1.687 64.024 62.300 0.061 0.000 1.015 190 V CB -0.731 31.074 31.823 -0.030 0.000 0.642 190 V HN 0.405 nan 8.190 nan 0.000 0.446 191 F N 1.960 121.632 119.950 -0.464 0.000 2.046 191 F HA -0.282 4.278 4.527 0.055 0.000 0.297 191 F C 2.666 178.308 175.800 -0.264 0.000 1.123 191 F CA 2.604 60.331 58.000 -0.453 0.000 1.199 191 F CB -0.384 38.252 39.000 -0.607 0.000 0.972 191 F HN 0.167 nan 8.300 nan 0.000 0.474 192 K N -0.962 119.464 120.400 0.043 0.000 2.063 192 K HA -0.152 4.202 4.320 0.056 0.000 0.208 192 K C 1.790 178.237 176.600 -0.256 0.000 1.048 192 K CA 2.030 58.297 56.287 -0.034 0.000 0.928 192 K CB -1.136 31.379 32.500 0.024 0.000 0.713 192 K HN 0.239 nan 8.250 nan 0.000 0.442 193 T N 1.996 116.346 114.554 -0.340 0.000 2.737 193 T HA -0.018 4.365 4.350 0.056 0.000 0.265 193 T C 1.923 176.304 174.700 -0.531 0.000 1.038 193 T CA 1.232 63.036 62.100 -0.494 0.000 1.144 193 T CB -0.197 68.149 68.868 -0.870 0.000 0.866 193 T HN 0.123 nan 8.240 nan 0.000 0.434 194 L N 0.690 121.569 121.223 -0.573 0.000 2.093 194 L HA -0.061 4.313 4.340 0.056 0.000 0.208 194 L C 2.702 178.723 176.870 -1.414 0.000 1.085 194 L CA 1.264 55.560 54.840 -0.906 0.000 0.755 194 L CB -0.422 41.122 42.059 -0.859 0.000 0.904 194 L HN 0.210 nan 8.230 nan 0.000 0.435 195 K N -0.443 119.305 120.400 -1.087 0.000 2.103 195 K HA -0.222 4.132 4.320 0.056 0.000 0.207 195 K C 2.382 178.699 176.600 -0.473 0.000 1.048 195 K CA 1.656 57.456 56.287 -0.811 0.000 0.930 195 K CB -0.058 32.142 32.500 -0.500 0.000 0.716 195 K HN 0.131 nan 8.250 nan 0.000 0.444 196 S N 0.528 115.988 115.700 -0.401 0.000 2.355 196 S HA -0.074 4.430 4.470 0.056 0.000 0.222 196 S C 1.913 176.368 174.600 -0.241 0.000 1.031 196 S CA 1.019 59.069 58.200 -0.251 0.000 0.993 196 S CB -0.234 62.829 63.200 -0.227 0.000 0.859 196 S HN 0.359 nan 8.310 nan 0.000 0.453 197 L N 0.170 121.173 121.223 -0.365 0.000 2.083 197 L HA -0.097 4.277 4.340 0.056 0.000 0.209 197 L C 2.425 179.232 176.870 -0.105 0.000 1.083 197 L CA 1.215 55.863 54.840 -0.320 0.000 0.752 197 L CB -0.772 40.973 42.059 -0.523 0.000 0.899 197 L HN 0.355 nan 8.230 nan 0.000 0.433 198 Y N 0.789 120.957 120.300 -0.221 0.000 2.193 198 Y HA -0.294 4.290 4.550 0.056 0.000 0.285 198 Y C 2.510 178.353 175.900 -0.095 0.000 1.166 198 Y CA 0.816 58.796 58.100 -0.200 0.000 1.181 198 Y CB -0.935 37.342 38.460 -0.305 0.000 0.976 198 Y HN 0.157 nan 8.280 nan 0.000 0.520 199 K N -0.726 119.724 120.400 0.082 0.000 2.113 199 K HA -0.178 4.176 4.320 0.056 0.000 0.208 199 K C 1.792 178.423 176.600 0.053 0.000 1.047 199 K CA 2.141 58.458 56.287 0.051 0.000 0.928 199 K CB -0.362 32.150 32.500 0.020 0.000 0.716 199 K HN 0.508 nan 8.250 nan 0.000 0.446 200 T N -3.847 110.762 114.554 0.091 0.000 2.975 200 T HA 0.129 4.513 4.350 0.056 0.000 0.257 200 T C 1.174 175.842 174.700 -0.052 0.000 1.003 200 T CA -0.104 62.015 62.100 0.031 0.000 0.932 200 T CB 0.063 68.944 68.868 0.021 0.000 1.087 200 T HN 0.135 nan 8.240 nan 0.000 0.512 201 H N 1.578 120.620 119.070 -0.048 0.000 2.681 201 H HA 0.701 5.292 4.556 0.057 0.000 0.268 201 H C 1.186 176.455 175.328 -0.097 0.000 0.967 201 H CA 0.157 56.163 56.048 -0.071 0.000 1.233 201 H CB 0.189 29.903 29.762 -0.080 0.000 1.445 201 H HN 0.531 nan 8.280 nan 0.000 0.494 202 A N 1.130 123.963 122.820 0.021 0.000 2.340 202 A HA 0.389 4.742 4.320 0.056 0.000 0.268 202 A C 0.651 178.179 177.584 -0.093 0.000 1.100 202 A CA -0.387 51.566 52.037 -0.140 0.000 0.803 202 A CB -0.127 18.682 19.000 -0.318 0.000 1.043 202 A HN 0.601 nan 8.150 nan 0.000 0.488 203 C N 1.280 120.509 119.300 -0.118 0.000 2.745 203 C HA 0.219 4.712 4.460 0.056 0.000 0.387 203 C C 1.496 176.450 174.990 -0.061 0.000 1.312 203 C CA -0.023 58.948 59.018 -0.079 0.000 2.204 203 C CB -0.952 26.702 27.740 -0.143 0.000 2.686 203 C HN 0.934 nan 8.230 nan 0.000 0.705 204 Y N 1.647 121.856 120.300 -0.151 0.000 2.114 204 Y HA -0.135 4.449 4.550 0.057 0.000 0.282 204 Y C 2.291 178.103 175.900 -0.147 0.000 1.165 204 Y CA 2.670 60.694 58.100 -0.126 0.000 1.148 204 Y CB -0.402 37.981 38.460 -0.128 0.000 0.972 204 Y HN 0.831 nan 8.280 nan 0.000 0.504 205 E N -0.656 119.391 120.200 -0.255 0.000 2.070 205 E HA -0.270 4.114 4.350 0.056 0.000 0.197 205 E C 1.983 178.381 176.600 -0.336 0.000 1.004 205 E CA 1.910 58.086 56.400 -0.374 0.000 0.805 205 E CB -0.847 28.471 29.700 -0.638 0.000 0.744 205 E HN 0.708 nan 8.360 nan 0.000 0.451 206 Y N 1.557 121.592 120.300 -0.442 0.000 2.114 206 Y HA -0.237 4.346 4.550 0.055 0.000 0.284 206 Y C 1.807 177.525 175.900 -0.304 0.000 1.143 206 Y CA 1.725 59.592 58.100 -0.390 0.000 1.135 206 Y CB -0.162 38.025 38.460 -0.455 0.000 0.980 206 Y HN 0.022 nan 8.280 nan 0.000 0.499 207 N N -0.716 117.908 118.700 -0.126 0.000 2.272 207 N HA -0.215 4.559 4.740 0.056 0.000 0.185 207 N C 1.547 176.962 175.510 -0.158 0.000 1.014 207 N CA 1.622 54.597 53.050 -0.125 0.000 0.870 207 N CB -0.551 37.897 38.487 -0.065 0.000 0.975 207 N HN 0.530 nan 8.380 nan 0.000 0.433 208 H N 0.069 118.915 119.070 -0.374 0.000 2.470 208 H HA 0.240 4.830 4.556 0.056 0.000 0.289 208 H C 1.920 177.104 175.328 -0.240 0.000 1.033 208 H CA 0.799 56.637 56.048 -0.350 0.000 1.331 208 H CB 0.119 29.556 29.762 -0.542 0.000 1.414 208 H HN 0.136 nan 8.280 nan 0.000 0.545 209 I N -1.268 119.127 120.570 -0.293 0.000 2.585 209 I HA -0.133 4.070 4.170 0.056 0.000 0.254 209 I C 1.696 177.628 176.117 -0.309 0.000 1.129 209 I CA 0.309 61.429 61.300 -0.300 0.000 1.455 209 I CB -0.220 37.599 38.000 -0.301 0.000 1.111 209 I HN 0.175 nan 8.210 nan 0.000 0.433 210 F N 2.829 122.463 119.950 -0.527 0.000 2.115 210 F HA -0.216 4.344 4.527 0.054 0.000 0.300 210 F C -0.602 175.042 175.800 -0.261 0.000 1.092 210 F CA 2.213 59.933 58.000 -0.466 0.000 1.245 210 F CB -1.298 37.424 39.000 -0.464 0.000 0.995 210 F HN 0.034 nan 8.300 nan 0.000 0.481 211 P HA -0.191 nan 4.420 nan 0.000 0.216 211 P C 1.858 179.079 177.300 -0.131 0.000 1.150 211 P CA 1.645 64.702 63.100 -0.073 0.000 0.837 211 P CB -0.119 31.552 31.700 -0.048 0.000 0.786 212 L N -1.705 119.439 121.223 -0.132 0.000 2.093 212 L HA -0.147 4.227 4.340 0.056 0.000 0.208 212 L C 2.412 179.214 176.870 -0.113 0.000 1.085 212 L CA 1.268 56.128 54.840 0.033 0.000 0.755 212 L CB -1.043 41.032 42.059 0.026 0.000 0.904 212 L HN -0.019 nan 8.230 nan 0.000 0.435 213 L N -0.370 120.574 121.223 -0.466 0.000 2.083 213 L HA -0.189 4.185 4.340 0.056 0.000 0.209 213 L C 2.531 178.977 176.870 -0.707 0.000 1.083 213 L CA 1.232 55.530 54.840 -0.904 0.000 0.752 213 L CB -0.423 40.770 42.059 -1.442 0.000 0.899 213 L HN 0.301 nan 8.230 nan 0.000 0.433 214 E N -0.047 119.840 120.200 -0.521 0.000 2.072 214 E HA -0.240 4.144 4.350 0.056 0.000 0.191 214 E C 2.112 178.577 176.600 -0.225 0.000 0.985 214 E CA 0.993 57.199 56.400 -0.322 0.000 0.801 214 E CB 0.067 29.691 29.700 -0.127 0.000 0.750 214 E HN 0.325 nan 8.360 nan 0.000 0.452 215 K N -0.147 120.122 120.400 -0.219 0.000 2.186 215 K HA -0.061 4.292 4.320 0.056 0.000 0.202 215 K C 0.884 177.167 176.600 -0.528 0.000 1.052 215 K CA 0.844 56.925 56.287 -0.343 0.000 0.965 215 K CB 0.267 32.481 32.500 -0.476 0.000 0.746 215 K HN 0.120 nan 8.250 nan 0.000 0.457 216 Y N -1.913 118.275 120.300 -0.187 0.000 2.481 216 Y HA 0.185 4.768 4.550 0.056 0.000 0.247 216 Y C 1.312 177.000 175.900 -0.354 0.000 1.151 216 Y CA -0.519 57.487 58.100 -0.156 0.000 1.238 216 Y CB 0.664 39.150 38.460 0.043 0.000 1.179 216 Y HN 0.092 nan 8.280 nan 0.000 0.524 217 C N -0.271 118.787 119.300 -0.402 0.000 3.525 217 C HA 0.533 5.026 4.460 0.056 0.000 0.289 217 C C 1.672 176.613 174.990 -0.081 0.000 1.496 217 C CA 0.547 59.332 59.018 -0.388 0.000 1.804 217 C CB -0.626 26.604 27.740 -0.850 0.000 2.708 217 C HN 0.768 nan 8.230 nan 0.000 0.642 218 G N 1.340 110.056 108.800 -0.140 0.000 2.176 218 G HA2 -0.256 3.738 3.960 0.056 0.000 0.252 218 G HA3 -0.256 3.738 3.960 0.056 0.000 0.252 218 G C -0.191 174.474 174.900 -0.392 0.000 1.024 218 G CA -0.104 44.883 45.100 -0.188 0.000 0.755 218 G HN 0.434 nan 8.290 nan 0.000 0.507 219 F N 2.668 122.193 119.950 -0.708 0.000 2.439 219 F HA 0.454 5.018 4.527 0.061 0.000 0.356 219 F C 1.034 176.374 175.800 -0.767 0.000 1.161 219 F CA -0.545 57.179 58.000 -0.461 0.000 1.151 219 F CB 0.215 39.068 39.000 -0.245 0.000 1.222 219 F HN 0.209 nan 8.300 nan 0.000 0.558 220 H N 1.050 119.923 119.070 -0.329 0.000 2.946 220 H HA 0.170 4.759 4.556 0.055 0.000 0.365 220 H C 0.843 175.682 175.328 -0.816 0.000 1.197 220 H CA -0.693 55.037 56.048 -0.530 0.000 1.131 220 H CB 1.444 31.087 29.762 -0.199 0.000 1.849 220 H HN 0.406 nan 8.280 nan 0.000 0.555 221 E N 0.261 120.159 120.200 -0.503 0.000 2.208 221 E HA -0.146 4.237 4.350 0.056 0.000 0.193 221 E C 0.235 176.878 176.600 0.072 0.000 0.988 221 E CA 1.484 57.768 56.400 -0.193 0.000 0.828 221 E CB -0.014 29.748 29.700 0.104 0.000 0.763 221 E HN 0.525 nan 8.360 nan 0.000 0.478 222 D N -0.100 120.319 120.400 0.033 0.000 2.722 222 D HA 0.157 4.831 4.640 0.056 0.000 0.239 222 D C -0.773 175.519 176.300 -0.014 0.000 1.249 222 D CA -0.596 53.423 54.000 0.031 0.000 0.830 222 D CB -0.475 40.326 40.800 0.002 0.000 1.025 222 D HN 0.152 nan 8.370 nan 0.000 0.486 223 N N 0.166 118.827 118.700 -0.066 0.000 2.839 223 N HA 0.176 4.949 4.740 0.056 0.000 0.258 223 N C -1.759 173.398 175.510 -0.588 0.000 1.150 223 N CA -0.372 52.553 53.050 -0.209 0.000 0.957 223 N CB 1.004 39.446 38.487 -0.076 0.000 1.560 223 N HN 0.011 nan 8.380 nan 0.000 0.588 224 I N 3.884 123.976 120.570 -0.797 0.000 2.363 224 I HA 0.293 4.497 4.170 0.056 0.000 0.292 224 I C -1.750 173.880 176.117 -0.811 0.000 1.075 224 I CA -1.680 58.812 61.300 -1.348 0.000 1.333 224 I CB 0.725 37.953 38.000 -1.288 0.000 1.415 224 I HN 0.385 nan 8.210 nan 0.000 0.502 225 P HA -0.034 nan 4.420 nan 0.000 0.264 225 P C -0.743 176.394 177.300 -0.271 0.000 1.183 225 P CA -0.077 62.742 63.100 -0.467 0.000 0.763 225 P CB 0.356 31.721 31.700 -0.559 0.000 0.807 226 Q N 2.225 121.959 119.800 -0.110 0.000 2.261 226 Q HA 0.168 4.541 4.340 0.056 0.000 0.252 226 Q C 1.416 177.418 176.000 0.004 0.000 0.915 226 Q CA -0.250 55.542 55.803 -0.019 0.000 0.915 226 Q CB 0.947 29.690 28.738 0.009 0.000 1.204 226 Q HN 0.474 nan 8.270 nan 0.000 0.421 227 L N 1.241 122.474 121.223 0.015 0.000 2.079 227 L HA -0.261 4.113 4.340 0.056 0.000 0.210 227 L C 2.034 178.934 176.870 0.050 0.000 1.081 227 L CA 1.302 56.158 54.840 0.026 0.000 0.752 227 L CB -0.238 41.813 42.059 -0.013 0.000 0.896 227 L HN 0.628 nan 8.230 nan 0.000 0.433 228 E N 0.712 120.938 120.200 0.044 0.000 2.077 228 E HA -0.222 4.162 4.350 0.056 0.000 0.193 228 E C 1.712 178.366 176.600 0.090 0.000 0.989 228 E CA 1.620 58.058 56.400 0.063 0.000 0.800 228 E CB -0.066 29.669 29.700 0.058 0.000 0.746 228 E HN 0.389 nan 8.360 nan 0.000 0.452 229 D N -0.518 119.934 120.400 0.086 0.000 2.144 229 D HA -0.098 4.576 4.640 0.056 0.000 0.200 229 D C 2.031 178.436 176.300 0.174 0.000 0.978 229 D CA 1.148 55.215 54.000 0.111 0.000 0.833 229 D CB -0.148 40.697 40.800 0.076 0.000 0.961 229 D HN 0.144 nan 8.370 nan 0.000 0.470 230 V N 0.826 120.846 119.914 0.176 0.000 2.427 230 V HA -0.197 3.956 4.120 0.056 0.000 0.248 230 V C 2.617 178.888 176.094 0.294 0.000 1.051 230 V CA 1.705 64.167 62.300 0.271 0.000 1.048 230 V CB -0.502 31.486 31.823 0.275 0.000 0.666 230 V HN 0.179 nan 8.190 nan 0.000 0.456 231 S N -0.935 114.889 115.700 0.206 0.000 2.368 231 S HA -0.226 4.278 4.470 0.056 0.000 0.225 231 S C 2.080 176.783 174.600 0.171 0.000 1.030 231 S CA 1.376 59.683 58.200 0.179 0.000 0.999 231 S CB -0.193 63.076 63.200 0.115 0.000 0.844 231 S HN 0.577 nan 8.310 nan 0.000 0.459 232 Q N -0.070 119.830 119.800 0.167 0.000 2.084 232 Q HA -0.068 4.306 4.340 0.056 0.000 0.202 232 Q C 1.856 177.957 176.000 0.168 0.000 0.978 232 Q CA 1.256 57.146 55.803 0.146 0.000 0.844 232 Q CB -0.740 28.080 28.738 0.137 0.000 0.898 232 Q HN 0.708 nan 8.270 nan 0.000 0.426 233 F N 1.210 121.210 119.950 0.083 0.000 2.075 233 F HA -0.166 4.395 4.527 0.057 0.000 0.297 233 F C 2.068 177.910 175.800 0.071 0.000 1.113 233 F CA 1.106 59.148 58.000 0.069 0.000 1.218 233 F CB -0.361 38.682 39.000 0.073 0.000 0.984 233 F HN -0.033 nan 8.300 nan 0.000 0.472 234 L N -0.014 121.289 121.223 0.134 0.000 2.079 234 L HA -0.279 4.094 4.340 0.056 0.000 0.210 234 L C 2.548 179.426 176.870 0.013 0.000 1.081 234 L CA 1.608 56.484 54.840 0.060 0.000 0.752 234 L CB -0.814 41.391 42.059 0.243 0.000 0.896 234 L HN 0.284 nan 8.230 nan 0.000 0.433 235 Q N -0.708 119.119 119.800 0.045 0.000 2.096 235 Q HA -0.220 4.153 4.340 0.056 0.000 0.204 235 Q C 2.229 178.210 176.000 -0.031 0.000 0.982 235 Q CA 2.242 58.063 55.803 0.029 0.000 0.850 235 Q CB -0.268 28.496 28.738 0.044 0.000 0.901 235 Q HN 0.657 nan 8.270 nan 0.000 0.422 236 T N -2.514 111.985 114.554 -0.093 0.000 2.951 236 T HA -0.085 4.299 4.350 0.056 0.000 0.268 236 T C 2.067 176.655 174.700 -0.187 0.000 1.073 236 T CA 0.997 63.021 62.100 -0.128 0.000 1.134 236 T CB -0.463 68.322 68.868 -0.138 0.000 0.884 236 T HN 0.258 nan 8.240 nan 0.000 0.479 237 C N 1.974 121.105 119.300 -0.282 0.000 2.518 237 C HA 0.184 4.678 4.460 0.056 0.000 0.279 237 C C 2.754 177.698 174.990 -0.077 0.000 1.279 237 C CA 1.164 60.028 59.018 -0.257 0.000 1.703 237 C CB -0.646 26.866 27.740 -0.379 0.000 2.072 237 C HN 0.852 nan 8.230 nan 0.000 0.487 238 T N -4.583 109.976 114.554 0.007 0.000 3.253 238 T HA 0.400 4.783 4.350 0.056 0.000 0.299 238 T C 1.116 175.888 174.700 0.120 0.000 0.927 238 T CA 1.106 63.272 62.100 0.109 0.000 0.926 238 T CB 0.141 69.152 68.868 0.238 0.000 1.183 238 T HN 0.920 nan 8.240 nan 0.000 0.557 239 G N 1.107 109.949 108.800 0.069 0.000 2.179 239 G HA2 -0.237 3.756 3.960 0.056 0.000 0.260 239 G HA3 -0.237 3.756 3.960 0.056 0.000 0.260 239 G C -0.100 174.810 174.900 0.017 0.000 0.977 239 G CA -0.133 44.983 45.100 0.027 0.000 0.641 239 G HN 0.564 nan 8.290 nan 0.000 0.533 240 F N 1.821 121.765 119.950 -0.010 0.000 2.450 240 F HA 0.587 5.148 4.527 0.056 0.000 0.339 240 F C 1.385 177.182 175.800 -0.004 0.000 1.146 240 F CA 0.609 58.586 58.000 -0.039 0.000 1.267 240 F CB 0.683 39.634 39.000 -0.080 0.000 1.178 240 F HN 0.423 nan 8.300 nan 0.000 0.585 241 R N 3.275 123.859 120.500 0.140 0.000 2.771 241 R HA 0.697 5.071 4.340 0.056 0.000 0.274 241 R C -2.097 174.267 176.300 0.106 0.000 0.987 241 R CA -1.027 55.141 56.100 0.113 0.000 0.908 241 R CB 1.305 31.633 30.300 0.046 0.000 1.213 241 R HN 0.562 nan 8.270 nan 0.000 0.468 242 L N 1.523 122.791 121.223 0.075 0.000 2.357 242 L HA 0.565 4.939 4.340 0.056 0.000 0.273 242 L C 0.187 176.980 176.870 -0.129 0.000 1.080 242 L CA -1.074 53.755 54.840 -0.019 0.000 0.803 242 L CB 1.106 43.159 42.059 -0.010 0.000 1.174 242 L HN 0.519 nan 8.230 nan 0.000 0.443 243 R N 3.844 124.204 120.500 -0.233 0.000 2.507 243 R HA 0.359 4.733 4.340 0.056 0.000 0.298 243 R C -2.771 173.379 176.300 -0.250 0.000 1.087 243 R CA -2.112 53.825 56.100 -0.272 0.000 0.917 243 R CB 1.929 32.062 30.300 -0.278 0.000 1.173 243 R HN 0.234 nan 8.270 nan 0.000 0.472 244 P HA 0.044 nan 4.420 nan 0.000 0.267 244 P C -0.314 176.946 177.300 -0.066 0.000 1.205 244 P CA 0.004 62.964 63.100 -0.232 0.000 0.765 244 P CB 1.012 32.524 31.700 -0.314 0.000 0.828 245 V N -0.591 119.334 119.914 0.019 0.000 2.962 245 V HA 0.679 4.833 4.120 0.056 0.000 0.313 245 V C 1.290 177.434 176.094 0.085 0.000 1.099 245 V CA -0.547 61.813 62.300 0.100 0.000 0.971 245 V CB 1.226 33.165 31.823 0.194 0.000 1.028 245 V HN 0.450 nan 8.190 nan 0.000 0.430 246 A N 1.877 124.715 122.820 0.030 0.000 2.070 246 A HA 0.537 4.891 4.320 0.056 0.000 0.220 246 A C 1.373 179.053 177.584 0.161 0.000 1.159 246 A CA 1.844 53.862 52.037 -0.032 0.000 0.656 246 A CB -0.704 18.142 19.000 -0.256 0.000 0.800 246 A HN 2.298 nan 8.150 nan 0.000 0.453 247 G N -2.297 106.636 108.800 0.222 0.000 2.356 247 G HA2 0.398 4.392 3.960 0.056 0.000 0.281 247 G HA3 0.398 4.392 3.960 0.056 0.000 0.281 247 G C -1.129 173.892 174.900 0.202 0.000 1.246 247 G CA -0.312 44.963 45.100 0.291 0.000 0.889 247 G HN 0.619 nan 8.290 nan 0.000 0.486 248 L N 1.072 122.378 121.223 0.139 0.000 2.559 248 L HA 0.506 4.879 4.340 0.056 0.000 0.274 248 L C 0.111 177.014 176.870 0.056 0.000 1.205 248 L CA 0.229 55.100 54.840 0.052 0.000 0.907 248 L CB -0.211 41.770 42.059 -0.131 0.000 1.153 248 L HN 0.409 nan 8.230 nan 0.000 0.490 249 L N 3.768 125.046 121.223 0.091 0.000 2.358 249 L HA 0.536 4.910 4.340 0.056 0.000 0.268 249 L C 0.639 177.546 176.870 0.062 0.000 1.032 249 L CA -0.850 54.049 54.840 0.097 0.000 0.805 249 L CB 1.723 43.869 42.059 0.145 0.000 1.253 249 L HN 0.803 nan 8.230 nan 0.000 0.452 250 S N -0.459 115.264 115.700 0.038 0.000 2.589 250 S HA 0.066 4.570 4.470 0.056 0.000 0.265 250 S C 0.982 175.623 174.600 0.069 0.000 1.342 250 S CA -0.414 57.806 58.200 0.033 0.000 1.005 250 S CB 1.274 64.480 63.200 0.009 0.000 0.909 250 S HN 0.581 nan 8.310 nan 0.000 0.555 251 S N 0.845 116.596 115.700 0.085 0.000 2.382 251 S HA -0.109 4.395 4.470 0.056 0.000 0.228 251 S C 1.945 176.599 174.600 0.091 0.000 1.027 251 S CA 1.151 59.420 58.200 0.115 0.000 0.991 251 S CB -0.533 62.738 63.200 0.119 0.000 0.823 251 S HN 0.775 nan 8.310 nan 0.000 0.469 252 R N 1.192 121.716 120.500 0.040 0.000 2.073 252 R HA -0.146 4.228 4.340 0.056 0.000 0.234 252 R C 1.403 177.647 176.300 -0.093 0.000 1.134 252 R CA 1.927 58.027 56.100 0.001 0.000 0.952 252 R CB -0.336 29.968 30.300 0.007 0.000 0.850 252 R HN 0.268 nan 8.270 nan 0.000 0.433 253 D N -0.098 120.167 120.400 -0.225 0.000 2.097 253 D HA -0.174 4.500 4.640 0.056 0.000 0.197 253 D C 1.601 177.765 176.300 -0.227 0.000 0.984 253 D CA 1.079 54.716 54.000 -0.605 0.000 0.826 253 D CB -0.464 39.835 40.800 -0.835 0.000 0.973 253 D HN 0.190 nan 8.370 nan 0.000 0.460 254 F N 1.357 121.234 119.950 -0.122 0.000 2.095 254 F HA -0.141 4.419 4.527 0.056 0.000 0.298 254 F C 2.146 178.019 175.800 0.122 0.000 1.104 254 F CA 1.229 59.271 58.000 0.069 0.000 1.232 254 F CB -0.268 38.793 39.000 0.102 0.000 0.987 254 F HN -0.115 nan 8.300 nan 0.000 0.475 255 L N -0.367 120.930 121.223 0.124 0.000 2.093 255 L HA -0.123 4.251 4.340 0.056 0.000 0.208 255 L C 2.797 179.666 176.870 -0.001 0.000 1.085 255 L CA 1.194 56.044 54.840 0.017 0.000 0.755 255 L CB -1.575 40.499 42.059 0.025 0.000 0.904 255 L HN 0.332 nan 8.230 nan 0.000 0.435 256 G N -0.113 108.705 108.800 0.031 0.000 2.442 256 G HA2 -0.212 3.782 3.960 0.056 0.000 0.219 256 G HA3 -0.212 3.782 3.960 0.056 0.000 0.219 256 G C 1.597 176.660 174.900 0.272 0.000 1.141 256 G CA 0.763 45.937 45.100 0.123 0.000 0.763 256 G HN 0.486 nan 8.290 nan 0.000 0.554 257 G N 1.002 109.971 108.800 0.282 0.000 2.422 257 G HA2 -0.160 3.833 3.960 0.056 0.000 0.218 257 G HA3 -0.160 3.833 3.960 0.056 0.000 0.218 257 G C 1.767 176.748 174.900 0.135 0.000 1.146 257 G CA 0.721 46.040 45.100 0.366 0.000 0.769 257 G HN 0.438 nan 8.290 nan 0.000 0.547 258 L N 0.722 121.938 121.223 -0.013 0.000 2.187 258 L HA -0.094 4.280 4.340 0.056 0.000 0.213 258 L C 3.335 180.098 176.870 -0.178 0.000 1.100 258 L CA 0.774 55.580 54.840 -0.057 0.000 0.765 258 L CB -0.448 41.615 42.059 0.008 0.000 0.904 258 L HN 0.310 nan 8.230 nan 0.000 0.437 259 A N 0.095 122.807 122.820 -0.180 0.000 1.978 259 A HA -0.167 4.187 4.320 0.056 0.000 0.220 259 A C 1.614 178.654 177.584 -0.907 0.000 1.170 259 A CA 1.496 53.246 52.037 -0.478 0.000 0.636 259 A CB -0.586 18.112 19.000 -0.503 0.000 0.810 259 A HN 0.417 nan 8.150 nan 0.000 0.448 260 F N -1.146 118.473 119.950 -0.551 0.000 2.639 260 F HA 0.335 4.895 4.527 0.057 0.000 0.300 260 F C 0.818 176.272 175.800 -0.577 0.000 1.109 260 F CA -0.259 57.348 58.000 -0.656 0.000 1.335 260 F CB -0.025 38.812 39.000 -0.272 0.000 1.014 260 F HN 0.078 nan 8.300 nan 0.000 0.537 261 R N 0.270 120.394 120.500 -0.627 0.000 3.336 261 R HA -0.133 4.241 4.340 0.056 0.000 0.260 261 R C -1.171 174.543 176.300 -0.977 0.000 1.032 261 R CA 0.151 55.437 56.100 -1.356 0.000 0.693 261 R CB -2.191 27.383 30.300 -1.210 0.000 1.134 261 R HN 0.088 nan 8.270 nan 0.000 0.433 262 V N 1.765 121.422 119.914 -0.428 0.000 2.409 262 V HA 0.397 4.551 4.120 0.056 0.000 0.291 262 V C -0.219 175.831 176.094 -0.074 0.000 1.020 262 V CA -0.686 61.496 62.300 -0.196 0.000 0.848 262 V CB 1.569 33.276 31.823 -0.195 0.000 0.990 262 V HN 0.199 nan 8.190 nan 0.000 0.430 263 F N 5.075 124.925 119.950 -0.166 0.000 2.332 263 F HA 0.558 5.120 4.527 0.058 0.000 0.368 263 F C 0.208 175.959 175.800 -0.081 0.000 1.110 263 F CA -1.251 56.662 58.000 -0.145 0.000 1.087 263 F CB 0.413 39.319 39.000 -0.156 0.000 1.235 263 F HN 0.590 nan 8.300 nan 0.000 0.470 264 H N 5.299 124.371 119.070 0.003 0.000 2.944 264 H HA 0.277 4.866 4.556 0.055 0.000 0.278 264 H C -0.114 175.037 175.328 -0.293 0.000 1.083 264 H CA 0.351 56.376 56.048 -0.038 0.000 1.479 264 H CB 0.387 30.271 29.762 0.203 0.000 1.486 264 H HN 0.703 nan 8.280 nan 0.000 0.493 265 C N 4.579 123.639 119.300 -0.401 0.000 2.417 265 C HA 0.528 5.022 4.460 0.056 0.000 0.324 265 C C 0.806 175.676 174.990 -0.200 0.000 1.240 265 C CA -0.482 58.230 59.018 -0.510 0.000 1.632 265 C CB -0.140 27.194 27.740 -0.677 0.000 2.241 265 C HN 0.993 nan 8.230 nan 0.000 0.499 266 T N 2.236 116.696 114.554 -0.157 0.000 2.849 266 T HA 0.266 4.649 4.350 0.056 0.000 0.284 266 T C 0.316 174.860 174.700 -0.259 0.000 1.004 266 T CA -0.050 61.933 62.100 -0.195 0.000 1.021 266 T CB 1.268 69.870 68.868 -0.443 0.000 1.013 266 T HN 0.887 nan 8.240 nan 0.000 0.527 267 Q N -0.355 119.274 119.800 -0.286 0.000 2.211 267 Q HA 0.187 4.561 4.340 0.056 0.000 0.242 267 Q C -0.578 174.996 176.000 -0.710 0.000 0.825 267 Q CA -0.570 55.057 55.803 -0.293 0.000 0.951 267 Q CB 0.394 29.102 28.738 -0.050 0.000 1.130 267 Q HN 0.848 nan 8.270 nan 0.000 0.496 268 Y N -0.920 118.921 120.300 -0.765 0.000 2.326 268 Y HA 0.555 5.137 4.550 0.053 0.000 0.324 268 Y C -0.396 175.342 175.900 -0.269 0.000 1.291 268 Y CA -1.251 56.299 58.100 -0.918 0.000 1.348 268 Y CB 0.566 38.733 38.460 -0.488 0.000 1.294 268 Y HN -0.039 nan 8.280 nan 0.000 0.525 269 I N 2.549 123.172 120.570 0.088 0.000 2.693 269 I HA 0.408 4.612 4.170 0.056 0.000 0.303 269 I C -0.156 176.162 176.117 0.334 0.000 1.025 269 I CA -1.590 59.798 61.300 0.147 0.000 1.086 269 I CB 1.518 39.581 38.000 0.105 0.000 1.268 269 I HN 0.959 nan 8.210 nan 0.000 0.440 270 R N 4.931 125.583 120.500 0.254 0.000 2.811 270 R HA 0.045 4.419 4.340 0.056 0.000 0.265 270 R C -0.134 176.286 176.300 0.200 0.000 1.026 270 R CA -0.302 55.939 56.100 0.234 0.000 1.142 270 R CB 0.103 30.465 30.300 0.104 0.000 1.027 270 R HN 0.623 nan 8.270 nan 0.000 0.465 271 H N 0.840 119.889 119.070 -0.035 0.000 2.964 271 H HA -0.018 4.577 4.556 0.065 0.000 0.328 271 H C 1.056 176.367 175.328 -0.027 0.000 1.030 271 H CA 1.109 57.088 56.048 -0.115 0.000 1.445 271 H CB 1.138 30.626 29.762 -0.458 0.000 1.449 271 H HN 0.887 nan 8.280 nan 0.000 0.581 272 G N 2.736 111.411 108.800 -0.210 0.000 2.586 272 G HA2 -0.236 3.757 3.960 0.056 0.000 0.215 272 G HA3 -0.236 3.757 3.960 0.056 0.000 0.215 272 G C 1.524 176.470 174.900 0.076 0.000 1.128 272 G CA 0.696 45.774 45.100 -0.038 0.000 0.774 272 G HN 0.630 nan 8.290 nan 0.000 0.543 273 S N -1.061 114.794 115.700 0.258 0.000 2.461 273 S HA 0.124 4.628 4.470 0.056 0.000 0.228 273 S C 1.135 175.803 174.600 0.113 0.000 1.005 273 S CA 0.673 58.998 58.200 0.207 0.000 0.942 273 S CB 0.181 63.519 63.200 0.230 0.000 0.776 273 S HN 0.278 nan 8.310 nan 0.000 0.514 274 K N 1.765 122.224 120.400 0.099 0.000 3.098 274 K HA 0.310 4.664 4.320 0.056 0.000 0.170 274 K C -2.470 174.144 176.600 0.023 0.000 1.106 274 K CA -1.541 54.779 56.287 0.055 0.000 0.864 274 K CB 1.338 33.867 32.500 0.049 0.000 1.047 274 K HN 0.043 nan 8.250 nan 0.000 0.609 275 P HA -0.160 nan 4.420 nan 0.000 0.223 275 P C 1.090 178.209 177.300 -0.302 0.000 1.151 275 P CA 0.826 63.921 63.100 -0.007 0.000 0.787 275 P CB 0.048 31.838 31.700 0.150 0.000 0.788 276 M N -2.487 116.806 119.600 -0.512 0.000 2.374 276 M HA 0.064 4.577 4.480 0.056 0.000 0.264 276 M C 0.414 176.489 176.300 -0.374 0.000 1.067 276 M CA 1.279 55.897 55.300 -1.138 0.000 1.103 276 M CB -0.823 31.392 32.600 -0.642 0.000 1.402 276 M HN -0.075 nan 8.290 nan 0.000 0.444 277 Y N -1.394 118.777 120.300 -0.216 0.000 2.583 277 Y HA 0.495 5.079 4.550 0.057 0.000 0.330 277 Y C -1.731 174.178 175.900 0.015 0.000 1.185 277 Y CA -0.784 57.304 58.100 -0.020 0.000 1.107 277 Y CB 1.109 39.666 38.460 0.160 0.000 1.344 277 Y HN 0.087 nan 8.280 nan 0.000 0.463 278 T N 6.256 120.313 114.554 -0.829 0.000 2.956 278 T HA 0.422 4.806 4.350 0.056 0.000 0.312 278 T C -2.670 171.559 174.700 -0.786 0.000 1.151 278 T CA -1.716 60.047 62.100 -0.561 0.000 1.024 278 T CB 1.960 70.715 68.868 -0.189 0.000 1.140 278 T HN 0.451 nan 8.240 nan 0.000 0.473 279 P HA 0.100 nan 4.420 nan 0.000 0.220 279 P C 0.020 177.434 177.300 0.188 0.000 1.152 279 P CA 0.611 63.660 63.100 -0.084 0.000 0.812 279 P CB 0.233 31.975 31.700 0.070 0.000 0.792 280 E N 0.630 120.987 120.200 0.260 0.000 2.373 280 E HA 0.110 4.494 4.350 0.056 0.000 0.263 280 E C -2.024 174.710 176.600 0.223 0.000 1.073 280 E CA -2.093 54.517 56.400 0.350 0.000 0.894 280 E CB -0.367 29.611 29.700 0.464 0.000 1.008 280 E HN 0.197 nan 8.360 nan 0.000 0.420 281 P HA 0.045 nan 4.420 nan 0.000 0.238 281 P C -0.500 176.878 177.300 0.129 0.000 1.794 281 P CA -0.333 62.887 63.100 0.199 0.000 1.088 281 P CB 0.057 31.939 31.700 0.303 0.000 1.923 282 D N 1.825 122.265 120.400 0.067 0.000 2.414 282 D HA -0.012 4.662 4.640 0.056 0.000 0.259 282 D C 1.386 177.612 176.300 -0.124 0.000 1.269 282 D CA -0.710 53.159 54.000 -0.219 0.000 1.028 282 D CB 0.759 41.552 40.800 -0.011 0.000 1.093 282 D HN 0.131 nan 8.370 nan 0.000 0.545 283 I N -0.387 120.058 120.570 -0.209 0.000 2.286 283 I HA -0.280 3.924 4.170 0.056 0.000 0.248 283 I C 2.067 178.286 176.117 0.171 0.000 1.115 283 I CA 1.133 62.402 61.300 -0.052 0.000 1.392 283 I CB -0.005 37.919 38.000 -0.127 0.000 1.065 283 I HN 0.389 nan 8.210 nan 0.000 0.418 284 C N 0.165 119.593 119.300 0.213 0.000 2.413 284 C HA -0.240 4.253 4.460 0.056 0.000 0.276 284 C C 2.715 177.840 174.990 0.225 0.000 1.236 284 C CA 1.565 60.735 59.018 0.253 0.000 1.735 284 C CB -1.631 26.188 27.740 0.132 0.000 2.031 284 C HN 0.664 nan 8.230 nan 0.000 0.474 285 H N 1.267 120.409 119.070 0.120 0.000 2.353 285 H HA -0.094 4.495 4.556 0.055 0.000 0.300 285 H C 2.194 177.688 175.328 0.277 0.000 1.090 285 H CA 1.948 58.075 56.048 0.131 0.000 1.327 285 H CB -0.148 29.677 29.762 0.105 0.000 1.383 285 H HN 0.437 nan 8.280 nan 0.000 0.508 286 E N 0.485 120.832 120.200 0.245 0.000 2.031 286 E HA -0.136 4.248 4.350 0.056 0.000 0.193 286 E C 2.597 179.477 176.600 0.468 0.000 0.994 286 E CA 1.154 57.813 56.400 0.432 0.000 0.800 286 E CB -0.312 29.588 29.700 0.333 0.000 0.752 286 E HN 0.520 nan 8.360 nan 0.000 0.447 287 L N 0.270 121.727 121.223 0.390 0.000 2.044 287 L HA -0.080 4.294 4.340 0.056 0.000 0.205 287 L C 2.613 179.818 176.870 0.559 0.000 1.075 287 L CA 0.811 55.944 54.840 0.488 0.000 0.747 287 L CB -0.360 41.930 42.059 0.385 0.000 0.903 287 L HN 0.068 nan 8.230 nan 0.000 0.435 288 L N -0.979 120.508 121.223 0.440 0.000 2.270 288 L HA 0.048 4.421 4.340 0.056 0.000 0.210 288 L C 2.436 179.466 176.870 0.268 0.000 1.104 288 L CA 0.814 55.928 54.840 0.458 0.000 0.804 288 L CB -0.626 41.634 42.059 0.335 0.000 0.937 288 L HN 0.251 nan 8.230 nan 0.000 0.450 289 G N -1.692 107.131 108.800 0.039 0.000 2.486 289 G HA2 -0.094 3.900 3.960 0.056 0.000 0.210 289 G HA3 -0.094 3.900 3.960 0.056 0.000 0.210 289 G C 1.421 176.084 174.900 -0.395 0.000 1.168 289 G CA 0.010 44.952 45.100 -0.263 0.000 0.820 289 G HN 0.243 nan 8.290 nan 0.000 0.544 290 H N -0.338 118.600 119.070 -0.221 0.000 2.406 290 H HA 0.137 4.726 4.556 0.055 0.000 0.304 290 H C 2.893 178.025 175.328 -0.325 0.000 1.042 290 H CA 0.786 56.593 56.048 -0.401 0.000 1.360 290 H CB -0.064 29.447 29.762 -0.419 0.000 1.448 290 H HN 0.077 nan 8.280 nan 0.000 0.553 291 V N 2.051 122.095 119.914 0.218 0.000 2.278 291 V HA -0.228 3.925 4.120 0.056 0.000 0.251 291 V C -0.558 175.585 176.094 0.082 0.000 1.062 291 V CA 2.248 64.727 62.300 0.297 0.000 1.038 291 V CB -1.401 30.690 31.823 0.446 0.000 0.646 291 V HN 0.325 nan 8.190 nan 0.000 0.447 292 P HA -0.185 nan 4.420 nan 0.000 0.215 292 P C 1.887 179.041 177.300 -0.243 0.000 1.163 292 P CA 1.657 64.629 63.100 -0.213 0.000 0.894 292 P CB -0.100 31.381 31.700 -0.365 0.000 0.791 293 L N -3.215 117.777 121.223 -0.386 0.000 2.217 293 L HA -0.087 4.286 4.340 0.056 0.000 0.211 293 L C 2.137 178.843 176.870 -0.273 0.000 1.107 293 L CA 0.877 55.365 54.840 -0.587 0.000 0.783 293 L CB -0.770 40.446 42.059 -1.405 0.000 0.919 293 L HN -0.089 nan 8.230 nan 0.000 0.442 294 F N 0.231 120.071 119.950 -0.183 0.000 2.546 294 F HA -0.126 4.434 4.527 0.055 0.000 0.298 294 F C 2.713 178.454 175.800 -0.098 0.000 1.120 294 F CA 0.964 58.838 58.000 -0.210 0.000 1.456 294 F CB -0.680 38.025 39.000 -0.492 0.000 1.088 294 F HN 0.135 nan 8.300 nan 0.000 0.572 295 S N -1.727 114.043 115.700 0.116 0.000 2.593 295 S HA -0.019 4.484 4.470 0.056 0.000 0.217 295 S C 0.376 175.004 174.600 0.047 0.000 0.966 295 S CA -0.269 57.971 58.200 0.065 0.000 0.914 295 S CB -0.533 62.706 63.200 0.066 0.000 0.776 295 S HN 0.277 nan 8.310 nan 0.000 0.523 296 D N 0.852 121.308 120.400 0.094 0.000 2.249 296 D HA 0.345 5.019 4.640 0.056 0.000 0.246 296 D C 1.213 177.631 176.300 0.196 0.000 1.114 296 D CA -0.625 53.447 54.000 0.119 0.000 0.854 296 D CB 1.022 41.901 40.800 0.131 0.000 1.132 296 D HN 0.003 nan 8.370 nan 0.000 0.461 297 R N 1.863 122.450 120.500 0.145 0.000 2.094 297 R HA -0.163 4.211 4.340 0.056 0.000 0.239 297 R C 1.973 178.390 176.300 0.195 0.000 1.137 297 R CA 1.524 57.716 56.100 0.153 0.000 0.943 297 R CB -0.475 29.884 30.300 0.098 0.000 0.850 297 R HN 0.467 nan 8.270 nan 0.000 0.433 298 S N 0.059 115.874 115.700 0.192 0.000 2.356 298 S HA -0.174 4.330 4.470 0.056 0.000 0.223 298 S C 1.713 176.478 174.600 0.275 0.000 1.032 298 S CA 1.207 59.525 58.200 0.197 0.000 1.005 298 S CB -0.278 63.023 63.200 0.169 0.000 0.867 298 S HN 0.348 nan 8.310 nan 0.000 0.449 299 F N 2.091 122.164 119.950 0.206 0.000 2.186 299 F HA 0.060 4.621 4.527 0.056 0.000 0.299 299 F C 2.267 178.289 175.800 0.371 0.000 1.090 299 F CA 1.104 59.275 58.000 0.285 0.000 1.307 299 F CB -0.698 38.443 39.000 0.235 0.000 1.019 299 F HN 0.280 nan 8.300 nan 0.000 0.489 300 A N -0.195 122.904 122.820 0.465 0.000 1.877 300 A HA -0.284 4.070 4.320 0.056 0.000 0.216 300 A C 2.207 180.027 177.584 0.393 0.000 1.186 300 A CA 1.882 54.215 52.037 0.494 0.000 0.620 300 A CB -1.062 18.233 19.000 0.492 0.000 0.822 300 A HN 0.575 nan 8.150 nan 0.000 0.443 301 Q N -1.668 118.288 119.800 0.260 0.000 2.124 301 Q HA -0.183 4.191 4.340 0.056 0.000 0.202 301 Q C 1.851 177.925 176.000 0.124 0.000 0.977 301 Q CA 1.810 57.710 55.803 0.161 0.000 0.850 301 Q CB -0.284 28.534 28.738 0.132 0.000 0.901 301 Q HN 0.701 nan 8.270 nan 0.000 0.429 302 F N 0.660 120.591 119.950 -0.031 0.000 2.102 302 F HA -0.191 4.369 4.527 0.056 0.000 0.298 302 F C 2.146 177.883 175.800 -0.105 0.000 1.105 302 F CA 1.915 59.844 58.000 -0.119 0.000 1.239 302 F CB -0.681 38.161 39.000 -0.263 0.000 0.991 302 F HN -0.023 nan 8.300 nan 0.000 0.474 303 S N 0.168 115.628 115.700 -0.400 0.000 2.359 303 S HA -0.324 4.180 4.470 0.056 0.000 0.224 303 S C 2.020 176.556 174.600 -0.106 0.000 1.035 303 S CA 1.586 59.611 58.200 -0.293 0.000 1.018 303 S CB -0.686 62.663 63.200 0.248 0.000 0.876 303 S HN 0.655 nan 8.310 nan 0.000 0.448 304 Q N 0.805 120.611 119.800 0.010 0.000 2.124 304 Q HA -0.169 4.205 4.340 0.056 0.000 0.202 304 Q C 2.010 177.914 176.000 -0.160 0.000 0.977 304 Q CA 1.331 57.072 55.803 -0.103 0.000 0.850 304 Q CB -0.098 28.559 28.738 -0.134 0.000 0.901 304 Q HN 0.590 nan 8.270 nan 0.000 0.429 305 E N 0.440 120.555 120.200 -0.141 0.000 2.038 305 E HA -0.210 4.174 4.350 0.056 0.000 0.195 305 E C 2.147 178.654 176.600 -0.155 0.000 1.000 305 E CA 1.660 57.982 56.400 -0.130 0.000 0.803 305 E CB -0.331 29.323 29.700 -0.076 0.000 0.750 305 E HN 0.665 nan 8.360 nan 0.000 0.448 306 I N -2.152 118.287 120.570 -0.218 0.000 2.394 306 I HA -0.028 4.175 4.170 0.056 0.000 0.251 306 I C 2.279 178.328 176.117 -0.114 0.000 1.136 306 I CA 1.524 62.732 61.300 -0.154 0.000 1.425 306 I CB -0.595 37.291 38.000 -0.192 0.000 1.079 306 I HN -0.040 nan 8.210 nan 0.000 0.425 307 G N 2.073 110.795 108.800 -0.131 0.000 2.402 307 G HA2 -0.118 3.876 3.960 0.056 0.000 0.216 307 G HA3 -0.118 3.876 3.960 0.056 0.000 0.216 307 G C 1.712 176.522 174.900 -0.150 0.000 1.162 307 G CA 0.769 45.802 45.100 -0.112 0.000 0.777 307 G HN 0.413 nan 8.290 nan 0.000 0.539 308 L N 0.663 121.770 121.223 -0.194 0.000 2.083 308 L HA -0.045 4.329 4.340 0.056 0.000 0.209 308 L C 3.286 180.038 176.870 -0.197 0.000 1.083 308 L CA 0.962 55.672 54.840 -0.216 0.000 0.752 308 L CB -0.244 41.693 42.059 -0.203 0.000 0.899 308 L HN 0.313 nan 8.230 nan 0.000 0.433 309 A N -0.588 122.129 122.820 -0.171 0.000 2.119 309 A HA -0.128 4.225 4.320 0.056 0.000 0.217 309 A C 2.436 179.908 177.584 -0.186 0.000 1.153 309 A CA 1.414 53.339 52.037 -0.187 0.000 0.692 309 A CB -0.383 18.525 19.000 -0.152 0.000 0.799 309 A HN 0.501 nan 8.150 nan 0.000 0.458 310 S N -0.445 115.173 115.700 -0.137 0.000 2.478 310 S HA 0.188 4.692 4.470 0.056 0.000 0.222 310 S C 0.653 175.171 174.600 -0.135 0.000 1.008 310 S CA -0.310 57.833 58.200 -0.094 0.000 0.928 310 S CB -0.681 62.500 63.200 -0.032 0.000 0.781 310 S HN 0.370 nan 8.310 nan 0.000 0.518 311 L N 2.618 123.713 121.223 -0.214 0.000 2.628 311 L HA 0.217 4.591 4.340 0.056 0.000 0.274 311 L C 1.584 178.157 176.870 -0.496 0.000 1.209 311 L CA 0.717 55.342 54.840 -0.358 0.000 0.930 311 L CB -0.586 41.176 42.059 -0.494 0.000 1.183 311 L HN 0.575 nan 8.230 nan 0.000 0.492 312 G N 2.570 111.199 108.800 -0.285 0.000 2.187 312 G HA2 -0.280 3.713 3.960 0.056 0.000 0.261 312 G HA3 -0.280 3.713 3.960 0.056 0.000 0.261 312 G C 0.445 175.382 174.900 0.061 0.000 1.000 312 G CA 0.249 45.354 45.100 0.008 0.000 0.718 312 G HN 0.967 nan 8.290 nan 0.000 0.519 313 A N -0.036 122.767 122.820 -0.028 0.000 2.322 313 A HA 0.751 5.105 4.320 0.056 0.000 0.269 313 A C -1.428 176.216 177.584 0.100 0.000 1.094 313 A CA -1.081 50.944 52.037 -0.020 0.000 0.807 313 A CB 0.545 19.512 19.000 -0.054 0.000 1.047 313 A HN 0.186 nan 8.150 nan 0.000 0.487 314 P HA 0.071 nan 4.420 nan 0.000 0.269 314 P C 0.040 177.456 177.300 0.192 0.000 1.209 314 P CA 0.133 63.357 63.100 0.206 0.000 0.776 314 P CB 0.568 32.449 31.700 0.302 0.000 0.876 315 D N 1.948 122.425 120.400 0.128 0.000 2.218 315 D HA -0.198 4.476 4.640 0.056 0.000 0.204 315 D C 1.558 177.900 176.300 0.069 0.000 0.976 315 D CA 1.106 55.166 54.000 0.099 0.000 0.853 315 D CB 0.017 40.862 40.800 0.075 0.000 0.939 315 D HN 0.447 nan 8.370 nan 0.000 0.481 316 E N -0.587 119.618 120.200 0.008 0.000 2.204 316 E HA -0.231 4.152 4.350 0.056 0.000 0.195 316 E C 1.537 178.043 176.600 -0.158 0.000 0.990 316 E CA 0.968 57.301 56.400 -0.112 0.000 0.821 316 E CB -0.809 28.753 29.700 -0.230 0.000 0.750 316 E HN 0.524 nan 8.360 nan 0.000 0.477 317 Y N 0.630 120.984 120.300 0.091 0.000 2.397 317 Y HA 0.044 4.628 4.550 0.056 0.000 0.292 317 Y C 2.497 178.492 175.900 0.158 0.000 1.115 317 Y CA 0.209 58.384 58.100 0.125 0.000 1.208 317 Y CB 0.105 38.590 38.460 0.042 0.000 1.046 317 Y HN -0.056 nan 8.280 nan 0.000 0.552 318 I N 0.263 120.975 120.570 0.238 0.000 2.179 318 I HA -0.222 3.981 4.170 0.056 0.000 0.242 318 I C 2.011 178.233 176.117 0.175 0.000 1.088 318 I CA 1.468 62.878 61.300 0.183 0.000 1.357 318 I CB -0.930 37.147 38.000 0.129 0.000 1.051 318 I HN 0.269 nan 8.210 nan 0.000 0.409 319 E N 0.752 121.036 120.200 0.139 0.000 2.153 319 E HA -0.227 4.157 4.350 0.056 0.000 0.194 319 E C 2.080 178.774 176.600 0.157 0.000 0.988 319 E CA 0.903 57.381 56.400 0.130 0.000 0.811 319 E CB -0.299 29.450 29.700 0.081 0.000 0.746 319 E HN 0.482 nan 8.360 nan 0.000 0.466 320 K N 0.617 121.116 120.400 0.164 0.000 2.057 320 K HA -0.121 4.233 4.320 0.056 0.000 0.206 320 K C 2.150 178.848 176.600 0.165 0.000 1.050 320 K CA 0.667 57.052 56.287 0.163 0.000 0.935 320 K CB -0.101 32.530 32.500 0.219 0.000 0.715 320 K HN 0.029 nan 8.250 nan 0.000 0.439 321 L N 1.010 122.409 121.223 0.294 0.000 2.093 321 L HA -0.031 4.342 4.340 0.056 0.000 0.208 321 L C 2.148 179.184 176.870 0.276 0.000 1.085 321 L CA 2.000 57.031 54.840 0.318 0.000 0.755 321 L CB -0.735 41.557 42.059 0.389 0.000 0.904 321 L HN 0.225 nan 8.230 nan 0.000 0.435 322 A N -1.505 121.466 122.820 0.253 0.000 1.902 322 A HA -0.200 4.153 4.320 0.056 0.000 0.217 322 A C 2.266 180.054 177.584 0.340 0.000 1.181 322 A CA 2.289 54.495 52.037 0.280 0.000 0.623 322 A CB -1.196 17.938 19.000 0.225 0.000 0.818 322 A HN 0.507 nan 8.150 nan 0.000 0.443 323 T N 0.209 114.942 114.554 0.298 0.000 2.777 323 T HA -0.066 4.318 4.350 0.056 0.000 0.266 323 T C 1.793 176.706 174.700 0.355 0.000 1.040 323 T CA 1.461 63.767 62.100 0.343 0.000 1.141 323 T CB -0.373 68.719 68.868 0.374 0.000 0.868 323 T HN 0.424 nan 8.240 nan 0.000 0.444 324 I N -0.189 120.531 120.570 0.251 0.000 2.226 324 I HA -0.170 4.033 4.170 0.056 0.000 0.245 324 I C 2.226 178.529 176.117 0.310 0.000 1.100 324 I CA 1.398 62.816 61.300 0.198 0.000 1.374 324 I CB -0.358 37.612 38.000 -0.050 0.000 1.057 324 I HN 0.221 nan 8.210 nan 0.000 0.413 325 Y N 0.778 121.213 120.300 0.226 0.000 2.128 325 Y HA -0.334 4.250 4.550 0.055 0.000 0.284 325 Y C 2.474 178.520 175.900 0.243 0.000 1.154 325 Y CA 1.827 60.083 58.100 0.260 0.000 1.149 325 Y CB -0.363 38.264 38.460 0.279 0.000 0.976 325 Y HN 0.261 nan 8.280 nan 0.000 0.505 326 W N -0.003 121.388 121.300 0.152 0.000 2.335 326 W HA -0.292 4.401 4.660 0.054 0.000 0.311 326 W C 1.245 177.696 176.519 -0.114 0.000 1.213 326 W CA 1.839 59.116 57.345 -0.112 0.000 1.274 326 W CB -0.772 28.289 29.460 -0.666 0.000 1.148 326 W HN 0.156 nan 8.180 nan 0.000 0.498 327 F N 0.759 120.872 119.950 0.272 0.000 2.802 327 F HA -0.079 4.483 4.527 0.058 0.000 0.300 327 F C 2.217 178.100 175.800 0.138 0.000 1.168 327 F CA 1.686 59.838 58.000 0.253 0.000 1.433 327 F CB -0.578 38.612 39.000 0.318 0.000 1.115 327 F HN -0.174 nan 8.300 nan 0.000 0.582 328 T N -5.157 109.508 114.554 0.185 0.000 3.463 328 T HA 0.070 4.453 4.350 0.056 0.000 0.203 328 T C 1.787 176.409 174.700 -0.130 0.000 0.955 328 T CA 0.593 62.768 62.100 0.125 0.000 1.230 328 T CB -0.755 68.256 68.868 0.239 0.000 1.392 328 T HN -0.188 nan 8.240 nan 0.000 0.361 329 V N 2.616 122.453 119.914 -0.129 0.000 2.380 329 V HA -0.143 4.011 4.120 0.056 0.000 0.251 329 V C 2.809 178.619 176.094 -0.473 0.000 1.063 329 V CA 2.155 64.297 62.300 -0.265 0.000 1.055 329 V CB -0.774 30.643 31.823 -0.676 0.000 0.657 329 V HN 0.533 nan 8.190 nan 0.000 0.455 330 E N -1.188 118.691 120.200 -0.536 0.000 2.099 330 E HA 0.069 4.452 4.350 0.056 0.000 0.191 330 E C 1.061 176.976 176.600 -1.142 0.000 0.962 330 E CA 0.927 56.863 56.400 -0.775 0.000 0.826 330 E CB 0.108 29.332 29.700 -0.793 0.000 0.788 330 E HN 0.666 nan 8.360 nan 0.000 0.461 331 F N 0.346 119.988 119.950 -0.512 0.000 2.810 331 F HA 0.348 4.908 4.527 0.055 0.000 0.353 331 F C 0.799 176.492 175.800 -0.179 0.000 1.227 331 F CA -0.547 57.269 58.000 -0.307 0.000 1.210 331 F CB 1.061 39.943 39.000 -0.196 0.000 1.039 331 F HN -0.167 nan 8.300 nan 0.000 0.509 332 G N 1.194 109.761 108.800 -0.388 0.000 2.476 332 G HA2 0.589 4.583 3.960 0.056 0.000 0.269 332 G HA3 0.589 4.583 3.960 0.056 0.000 0.269 332 G C -0.701 173.876 174.900 -0.538 0.000 1.195 332 G CA -0.240 44.588 45.100 -0.454 0.000 0.843 332 G HN 0.144 nan 8.290 nan 0.000 0.545 333 L N 0.133 121.342 121.223 -0.024 0.000 2.341 333 L HA 0.663 5.037 4.340 0.056 0.000 0.267 333 L C 0.038 177.110 176.870 0.336 0.000 1.009 333 L CA -0.919 53.973 54.840 0.086 0.000 0.819 333 L CB 2.307 44.353 42.059 -0.022 0.000 1.323 333 L HN 0.814 nan 8.230 nan 0.000 0.425 334 C N -0.684 118.778 119.300 0.271 0.000 3.086 334 C HA 0.540 5.034 4.460 0.056 0.000 0.311 334 C C -0.695 174.343 174.990 0.079 0.000 1.260 334 C CA -1.407 57.720 59.018 0.181 0.000 1.426 334 C CB 1.680 29.500 27.740 0.133 0.000 1.826 334 C HN 0.796 nan 8.230 nan 0.000 0.474 335 K N 1.338 121.764 120.400 0.044 0.000 2.249 335 K HA 0.423 4.776 4.320 0.056 0.000 0.280 335 K C -0.433 176.166 176.600 -0.002 0.000 1.033 335 K CA 0.220 56.514 56.287 0.011 0.000 0.946 335 K CB 0.910 33.412 32.500 0.004 0.000 1.005 335 K HN 0.807 nan 8.250 nan 0.000 0.469 336 Q N 2.114 121.904 119.800 -0.017 0.000 2.695 336 Q HA 0.270 4.644 4.340 0.056 0.000 0.246 336 Q C -0.010 175.962 176.000 -0.047 0.000 0.961 336 Q CA -0.035 55.748 55.803 -0.034 0.000 0.708 336 Q CB 0.875 29.598 28.738 -0.026 0.000 1.282 336 Q HN 0.879 nan 8.270 nan 0.000 0.482 337 G N 3.154 111.923 108.800 -0.052 0.000 2.523 337 G HA2 -0.279 3.715 3.960 0.056 0.000 0.271 337 G HA3 -0.279 3.715 3.960 0.056 0.000 0.271 337 G C -0.011 174.865 174.900 -0.040 0.000 1.146 337 G CA 0.236 45.305 45.100 -0.052 0.000 0.961 337 G HN 0.652 nan 8.290 nan 0.000 0.549 338 D N 1.535 121.912 120.400 -0.039 0.000 2.424 338 D HA 0.360 5.034 4.640 0.056 0.000 0.220 338 D C 1.186 177.464 176.300 -0.037 0.000 1.150 338 D CA 0.971 54.950 54.000 -0.034 0.000 0.831 338 D CB 0.469 41.250 40.800 -0.032 0.000 0.981 338 D HN 0.689 nan 8.370 nan 0.000 0.500 339 S N -0.252 115.423 115.700 -0.041 0.000 2.726 339 S HA 0.658 5.162 4.470 0.056 0.000 0.308 339 S C -0.351 174.222 174.600 -0.044 0.000 1.115 339 S CA -0.794 57.376 58.200 -0.049 0.000 0.965 339 S CB 2.174 65.339 63.200 -0.058 0.000 1.145 339 S HN -0.126 nan 8.310 nan 0.000 0.532 340 I N 1.473 122.008 120.570 -0.058 0.000 2.465 340 I HA 0.571 4.775 4.170 0.056 0.000 0.291 340 I C -0.348 175.729 176.117 -0.067 0.000 1.014 340 I CA -0.678 60.593 61.300 -0.048 0.000 1.093 340 I CB 1.687 39.654 38.000 -0.054 0.000 1.267 340 I HN 0.648 nan 8.210 nan 0.000 0.431 341 K N 3.603 123.984 120.400 -0.031 0.000 2.350 341 K HA 0.842 5.196 4.320 0.056 0.000 0.241 341 K C -0.706 175.884 176.600 -0.018 0.000 0.994 341 K CA -0.807 55.457 56.287 -0.038 0.000 0.839 341 K CB 2.669 35.157 32.500 -0.019 0.000 1.244 341 K HN 0.643 nan 8.250 nan 0.000 0.443 342 A N 1.045 123.824 122.820 -0.068 0.000 2.305 342 A HA 0.534 4.888 4.320 0.056 0.000 0.322 342 A C -0.309 177.209 177.584 -0.110 0.000 1.187 342 A CA -0.395 51.563 52.037 -0.132 0.000 0.825 342 A CB 0.102 18.976 19.000 -0.209 0.000 1.164 342 A HN 0.856 nan 8.150 nan 0.000 0.498 343 Y N 0.846 121.039 120.300 -0.177 0.000 2.448 343 Y HA 0.478 5.062 4.550 0.057 0.000 0.257 343 Y C 0.891 176.651 175.900 -0.233 0.000 1.089 343 Y CA -0.341 57.652 58.100 -0.179 0.000 1.245 343 Y CB -0.405 38.105 38.460 0.084 0.000 1.282 343 Y HN 0.633 nan 8.280 nan 0.000 0.529 344 G N 1.328 109.682 108.800 -0.743 0.000 2.365 344 G HA2 0.339 4.333 3.960 0.056 0.000 0.249 344 G HA3 0.339 4.333 3.960 0.056 0.000 0.249 344 G C 0.904 175.418 174.900 -0.643 0.000 1.288 344 G CA 0.101 44.770 45.100 -0.719 0.000 0.887 344 G HN 0.626 nan 8.290 nan 0.000 0.524 345 A N 2.359 124.775 122.820 -0.673 0.000 2.019 345 A HA 0.029 4.383 4.320 0.056 0.000 0.219 345 A C 2.548 179.836 177.584 -0.493 0.000 1.164 345 A CA 2.118 53.748 52.037 -0.680 0.000 0.644 345 A CB -0.482 17.828 19.000 -1.150 0.000 0.805 345 A HN 0.960 nan 8.150 nan 0.000 0.449 346 G N -0.610 107.738 108.800 -0.754 0.000 2.448 346 G HA2 -0.002 3.991 3.960 0.056 0.000 0.218 346 G HA3 -0.002 3.991 3.960 0.056 0.000 0.218 346 G C 1.469 176.059 174.900 -0.516 0.000 1.135 346 G CA 0.851 45.425 45.100 -0.877 0.000 0.784 346 G HN 0.446 nan 8.290 nan 0.000 0.543 347 L N -0.302 120.610 121.223 -0.518 0.000 2.127 347 L HA 0.200 4.574 4.340 0.056 0.000 0.203 347 L C 2.581 179.320 176.870 -0.218 0.000 1.080 347 L CA 0.255 54.945 54.840 -0.250 0.000 0.768 347 L CB -0.286 41.608 42.059 -0.275 0.000 0.924 347 L HN 0.112 nan 8.230 nan 0.000 0.444 348 L N -0.179 120.861 121.223 -0.305 0.000 2.456 348 L HA -0.106 4.268 4.340 0.056 0.000 0.224 348 L C 2.185 179.014 176.870 -0.070 0.000 1.148 348 L CA 0.974 55.657 54.840 -0.262 0.000 0.825 348 L CB -0.335 41.374 42.059 -0.584 0.000 0.937 348 L HN 0.359 nan 8.230 nan 0.000 0.450 349 S N -3.696 111.968 115.700 -0.060 0.000 2.540 349 S HA 0.072 4.575 4.470 0.056 0.000 0.222 349 S C 0.858 175.454 174.600 -0.006 0.000 1.008 349 S CA -0.370 57.843 58.200 0.022 0.000 0.939 349 S CB 0.461 63.735 63.200 0.124 0.000 0.865 349 S HN 0.152 nan 8.310 nan 0.000 0.499 350 S N 1.766 117.448 115.700 -0.031 0.000 2.528 350 S HA 0.430 4.934 4.470 0.056 0.000 0.303 350 S C 0.570 175.129 174.600 -0.068 0.000 1.123 350 S CA -0.997 57.172 58.200 -0.051 0.000 1.138 350 S CB -0.466 62.782 63.200 0.080 0.000 0.984 350 S HN 0.403 nan 8.310 nan 0.000 0.474 351 F N 3.586 123.494 119.950 -0.070 0.000 2.333 351 F HA 0.228 4.788 4.527 0.054 0.000 0.300 351 F C 1.695 177.449 175.800 -0.076 0.000 1.083 351 F CA 0.948 58.865 58.000 -0.139 0.000 1.395 351 F CB -1.023 37.870 39.000 -0.179 0.000 1.056 351 F HN 0.547 nan 8.300 nan 0.000 0.529 352 G N 0.226 108.964 108.800 -0.103 0.000 2.404 352 G HA2 -0.226 3.768 3.960 0.056 0.000 0.214 352 G HA3 -0.226 3.768 3.960 0.056 0.000 0.214 352 G C 1.554 176.344 174.900 -0.183 0.000 1.189 352 G CA 0.661 45.819 45.100 0.096 0.000 0.789 352 G HN 0.492 nan 8.290 nan 0.000 0.533 353 E N -0.469 119.415 120.200 -0.527 0.000 2.274 353 E HA -0.004 4.379 4.350 0.056 0.000 0.194 353 E C 2.304 178.737 176.600 -0.278 0.000 0.996 353 E CA 0.037 55.881 56.400 -0.928 0.000 0.840 353 E CB -0.064 29.235 29.700 -0.668 0.000 0.772 353 E HN 0.282 nan 8.360 nan 0.000 0.491 354 L N 1.098 122.223 121.223 -0.164 0.000 2.093 354 L HA -0.184 4.190 4.340 0.056 0.000 0.208 354 L C 1.959 178.778 176.870 -0.084 0.000 1.085 354 L CA 1.778 56.541 54.840 -0.128 0.000 0.755 354 L CB -0.321 41.640 42.059 -0.162 0.000 0.904 354 L HN 0.127 nan 8.230 nan 0.000 0.435 355 Q N -1.980 117.773 119.800 -0.078 0.000 2.046 355 Q HA -0.255 4.118 4.340 0.056 0.000 0.200 355 Q C 2.158 178.216 176.000 0.097 0.000 0.975 355 Q CA 2.088 57.898 55.803 0.012 0.000 0.836 355 Q CB -0.483 28.285 28.738 0.050 0.000 0.896 355 Q HN 0.643 nan 8.270 nan 0.000 0.428 356 Y N 1.103 121.357 120.300 -0.077 0.000 2.181 356 Y HA -0.293 4.292 4.550 0.058 0.000 0.288 356 Y C 2.496 178.396 175.900 -0.001 0.000 1.146 356 Y CA 1.458 59.538 58.100 -0.033 0.000 1.164 356 Y CB -0.600 37.787 38.460 -0.122 0.000 0.982 356 Y HN 0.410 nan 8.280 nan 0.000 0.515 357 C N 0.128 119.428 119.300 0.001 0.000 2.410 357 C HA -0.106 4.388 4.460 0.056 0.000 0.281 357 C C 2.022 176.844 174.990 -0.280 0.000 1.318 357 C CA 0.888 59.743 59.018 -0.272 0.000 1.776 357 C CB -1.722 25.666 27.740 -0.587 0.000 1.942 357 C HN 0.593 nan 8.230 nan 0.000 0.508 358 L N 1.988 123.122 121.223 -0.148 0.000 2.769 358 L HA 0.195 4.568 4.340 0.056 0.000 0.240 358 L C 1.436 178.241 176.870 -0.109 0.000 1.163 358 L CA 0.163 54.924 54.840 -0.132 0.000 0.962 358 L CB -0.298 41.682 42.059 -0.132 0.000 1.258 358 L HN 0.560 nan 8.230 nan 0.000 0.513 359 S N -0.797 114.826 115.700 -0.128 0.000 2.623 359 S HA 0.124 4.627 4.470 0.056 0.000 0.278 359 S C 1.122 175.648 174.600 -0.123 0.000 1.148 359 S CA -0.497 57.644 58.200 -0.098 0.000 1.028 359 S CB 0.810 63.971 63.200 -0.064 0.000 1.145 359 S HN 0.278 nan 8.310 nan 0.000 0.523 360 E N 0.305 120.455 120.200 -0.084 0.000 2.489 360 E HA 0.047 4.430 4.350 0.056 0.000 0.193 360 E C 1.088 177.640 176.600 -0.080 0.000 1.057 360 E CA 0.245 56.603 56.400 -0.070 0.000 0.866 360 E CB -0.288 29.391 29.700 -0.036 0.000 0.916 360 E HN 0.684 nan 8.360 nan 0.000 0.500 361 K N 1.553 121.878 120.400 -0.125 0.000 1.991 361 K HA 0.064 4.418 4.320 0.056 0.000 0.207 361 K C -1.030 175.493 176.600 -0.128 0.000 1.045 361 K CA 0.672 56.905 56.287 -0.090 0.000 0.937 361 K CB -1.412 31.091 32.500 0.005 0.000 0.720 361 K HN 0.278 nan 8.250 nan 0.000 0.438 362 P HA -0.021 nan 4.420 nan 0.000 0.271 362 P C -1.080 176.183 177.300 -0.062 0.000 1.233 362 P CA 0.120 63.121 63.100 -0.164 0.000 0.789 362 P CB 0.664 32.249 31.700 -0.192 0.000 0.951 363 K N 1.608 121.984 120.400 -0.040 0.000 2.156 363 K HA 0.457 4.811 4.320 0.056 0.000 0.271 363 K C -0.798 175.772 176.600 -0.050 0.000 0.995 363 K CA -0.658 55.599 56.287 -0.050 0.000 0.890 363 K CB 0.441 32.902 32.500 -0.066 0.000 1.073 363 K HN 0.417 nan 8.250 nan 0.000 0.454 364 L N 5.582 126.777 121.223 -0.046 0.000 2.329 364 L HA 0.564 4.938 4.340 0.056 0.000 0.279 364 L C -0.681 176.136 176.870 -0.089 0.000 1.014 364 L CA -1.024 53.789 54.840 -0.044 0.000 0.814 364 L CB 1.416 43.471 42.059 -0.005 0.000 1.257 364 L HN 0.570 nan 8.230 nan 0.000 0.424 365 L N 2.845 123.984 121.223 -0.140 0.000 2.393 365 L HA 0.551 4.925 4.340 0.056 0.000 0.260 365 L C -2.538 174.368 176.870 0.061 0.000 1.002 365 L CA -1.950 52.836 54.840 -0.090 0.000 0.818 365 L CB 2.995 44.926 42.059 -0.214 0.000 1.369 365 L HN 0.279 nan 8.230 nan 0.000 0.412 366 P HA 0.058 nan 4.420 nan 0.000 0.271 366 P C -0.674 176.767 177.300 0.234 0.000 1.216 366 P CA -0.396 62.785 63.100 0.135 0.000 0.771 366 P CB 0.537 32.285 31.700 0.080 0.000 0.864 367 L N 4.084 125.425 121.223 0.196 0.000 2.562 367 L HA 0.080 4.453 4.340 0.056 0.000 0.271 367 L C -0.055 176.815 176.870 0.001 0.000 1.167 367 L CA 1.101 56.013 54.840 0.120 0.000 0.917 367 L CB -0.769 41.352 42.059 0.103 0.000 1.187 367 L HN 0.365 nan 8.230 nan 0.000 0.482 368 E N 5.323 125.449 120.200 -0.124 0.000 2.409 368 E HA 0.145 4.528 4.350 0.056 0.000 0.259 368 E C 0.696 177.178 176.600 -0.196 0.000 0.932 368 E CA -0.341 55.998 56.400 -0.102 0.000 0.809 368 E CB 1.172 30.850 29.700 -0.037 0.000 1.341 368 E HN 0.669 nan 8.360 nan 0.000 0.405 369 L N 1.678 122.813 121.223 -0.147 0.000 2.034 369 L HA -0.289 4.085 4.340 0.056 0.000 0.217 369 L C 2.057 178.838 176.870 -0.148 0.000 1.077 369 L CA 1.315 56.051 54.840 -0.172 0.000 0.769 369 L CB -0.339 41.658 42.059 -0.104 0.000 0.890 369 L HN 0.566 nan 8.230 nan 0.000 0.435 370 E N 0.407 120.568 120.200 -0.064 0.000 2.171 370 E HA -0.228 4.155 4.350 0.056 0.000 0.197 370 E C 2.121 178.691 176.600 -0.050 0.000 0.997 370 E CA 1.466 57.850 56.400 -0.025 0.000 0.810 370 E CB -0.071 29.634 29.700 0.008 0.000 0.738 370 E HN 0.577 nan 8.360 nan 0.000 0.467 371 K N -0.575 119.770 120.400 -0.092 0.000 2.168 371 K HA 0.068 4.422 4.320 0.056 0.000 0.201 371 K C 2.295 178.790 176.600 -0.175 0.000 1.049 371 K CA 0.900 57.139 56.287 -0.080 0.000 0.974 371 K CB -0.014 32.471 32.500 -0.026 0.000 0.792 371 K HN -0.043 nan 8.250 nan 0.000 0.463 372 T N 1.731 116.019 114.554 -0.444 0.000 2.652 372 T HA -0.190 4.194 4.350 0.056 0.000 0.267 372 T C 2.078 176.656 174.700 -0.204 0.000 1.039 372 T CA 1.627 63.285 62.100 -0.736 0.000 1.153 372 T CB -0.362 67.935 68.868 -0.952 0.000 0.863 372 T HN 0.304 nan 8.240 nan 0.000 0.428 373 A N 1.478 124.212 122.820 -0.143 0.000 2.024 373 A HA -0.025 4.329 4.320 0.056 0.000 0.220 373 A C 2.155 179.770 177.584 0.052 0.000 1.164 373 A CA 1.463 53.475 52.037 -0.042 0.000 0.643 373 A CB -0.875 18.026 19.000 -0.165 0.000 0.806 373 A HN 0.791 nan 8.150 nan 0.000 0.451 374 I N -3.618 116.972 120.570 0.032 0.000 3.976 374 I HA 0.282 4.485 4.170 0.056 0.000 0.337 374 I C 0.449 176.622 176.117 0.094 0.000 1.359 374 I CA -0.382 60.952 61.300 0.056 0.000 1.098 374 I CB 0.029 38.046 38.000 0.028 0.000 1.027 374 I HN 0.108 nan 8.210 nan 0.000 0.394 375 Q N 2.896 122.785 119.800 0.149 0.000 2.293 375 Q HA 0.310 4.684 4.340 0.056 0.000 0.251 375 Q C -0.523 175.701 176.000 0.373 0.000 0.930 375 Q CA -0.054 55.880 55.803 0.218 0.000 0.893 375 Q CB 0.793 29.616 28.738 0.141 0.000 1.215 375 Q HN 0.377 nan 8.270 nan 0.000 0.425 376 N N 2.552 121.396 118.700 0.241 0.000 2.483 376 N HA 0.295 5.069 4.740 0.056 0.000 0.269 376 N C -0.887 174.784 175.510 0.268 0.000 1.209 376 N CA 0.009 53.124 53.050 0.108 0.000 0.969 376 N CB 0.722 39.210 38.487 0.002 0.000 1.173 376 N HN 0.614 nan 8.380 nan 0.000 0.475 377 Y N -3.023 117.281 120.300 0.007 0.000 2.609 377 Y HA 0.475 5.058 4.550 0.055 0.000 0.336 377 Y C -0.398 175.369 175.900 -0.222 0.000 1.129 377 Y CA -1.214 56.825 58.100 -0.101 0.000 1.040 377 Y CB 0.786 39.014 38.460 -0.387 0.000 1.310 377 Y HN 0.337 nan 8.280 nan 0.000 0.460 378 T N 0.584 115.171 114.554 0.056 0.000 2.928 378 T HA 0.518 4.902 4.350 0.056 0.000 0.284 378 T C 0.284 174.982 174.700 -0.003 0.000 1.008 378 T CA -0.012 62.069 62.100 -0.032 0.000 1.057 378 T CB 1.048 69.899 68.868 -0.028 0.000 1.018 378 T HN 1.255 nan 8.240 nan 0.000 0.493 379 V N 1.103 120.960 119.914 -0.095 0.000 3.432 379 V HA 0.334 4.488 4.120 0.056 0.000 0.298 379 V C 1.264 177.314 176.094 -0.073 0.000 1.464 379 V CA 0.556 62.723 62.300 -0.222 0.000 1.046 379 V CB -0.268 31.208 31.823 -0.578 0.000 0.887 379 V HN 0.969 nan 8.190 nan 0.000 0.441 380 T N -3.497 111.097 114.554 0.067 0.000 3.058 380 T HA 0.448 4.832 4.350 0.056 0.000 0.278 380 T C 0.206 175.055 174.700 0.249 0.000 0.974 380 T CA -0.069 62.147 62.100 0.194 0.000 0.893 380 T CB 0.646 69.625 68.868 0.185 0.000 1.138 380 T HN 0.421 nan 8.240 nan 0.000 0.529 381 E N 0.363 120.610 120.200 0.078 0.000 2.449 381 E HA 0.424 4.808 4.350 0.056 0.000 0.278 381 E C -0.961 175.538 176.600 -0.168 0.000 0.992 381 E CA -1.067 55.207 56.400 -0.210 0.000 0.807 381 E CB 1.082 30.665 29.700 -0.196 0.000 1.350 381 E HN 0.298 nan 8.360 nan 0.000 0.462 382 F N 1.306 120.944 119.950 -0.520 0.000 2.595 382 F HA -0.051 4.509 4.527 0.055 0.000 0.359 382 F C 1.485 177.081 175.800 -0.339 0.000 1.147 382 F CA -0.254 57.450 58.000 -0.493 0.000 1.341 382 F CB 0.500 38.946 39.000 -0.923 0.000 1.104 382 F HN -0.044 nan 8.300 nan 0.000 0.603 383 Q N 4.850 124.599 119.800 -0.085 0.000 2.311 383 Q HA 0.044 4.417 4.340 0.056 0.000 0.272 383 Q C -1.456 174.466 176.000 -0.130 0.000 1.012 383 Q CA -1.594 54.079 55.803 -0.217 0.000 0.891 383 Q CB 0.614 29.034 28.738 -0.529 0.000 1.201 383 Q HN 0.339 nan 8.270 nan 0.000 0.391 384 P HA -0.013 nan 4.420 nan 0.000 0.231 384 P C -0.006 177.247 177.300 -0.079 0.000 1.168 384 P CA 0.472 63.586 63.100 0.023 0.000 0.779 384 P CB 0.597 32.306 31.700 0.016 0.000 0.844 385 L N -0.820 120.279 121.223 -0.207 0.000 2.445 385 L HA 0.552 4.926 4.340 0.056 0.000 0.262 385 L C -1.648 175.008 176.870 -0.357 0.000 0.974 385 L CA -1.244 53.448 54.840 -0.247 0.000 0.822 385 L CB 1.896 43.846 42.059 -0.182 0.000 1.339 385 L HN -0.257 nan 8.230 nan 0.000 0.409 386 Y N 2.670 122.928 120.300 -0.070 0.000 2.512 386 Y HA 0.566 5.149 4.550 0.055 0.000 0.348 386 Y C -1.226 174.535 175.900 -0.232 0.000 0.990 386 Y CA -0.504 57.596 58.100 -0.001 0.000 1.033 386 Y CB 2.040 40.533 38.460 0.056 0.000 1.259 386 Y HN 0.433 nan 8.280 nan 0.000 0.461 387 Y N 1.123 121.571 120.300 0.245 0.000 2.330 387 Y HA 0.528 5.111 4.550 0.056 0.000 0.336 387 Y C -0.377 175.609 175.900 0.143 0.000 1.036 387 Y CA -0.967 57.196 58.100 0.106 0.000 1.125 387 Y CB 1.374 39.846 38.460 0.020 0.000 1.194 387 Y HN 0.212 nan 8.280 nan 0.000 0.469 388 V N 4.080 124.129 119.914 0.225 0.000 2.370 388 V HA 0.630 4.784 4.120 0.056 0.000 0.279 388 V C 0.173 176.364 176.094 0.162 0.000 1.029 388 V CA -0.902 61.500 62.300 0.170 0.000 0.870 388 V CB 0.878 32.757 31.823 0.094 0.000 0.984 388 V HN 0.886 nan 8.190 nan 0.000 0.451 389 A N 3.533 126.455 122.820 0.170 0.000 2.293 389 A HA 0.556 4.910 4.320 0.056 0.000 0.302 389 A C 1.080 178.694 177.584 0.050 0.000 1.119 389 A CA -0.435 51.662 52.037 0.100 0.000 0.823 389 A CB 0.479 19.524 19.000 0.074 0.000 1.097 389 A HN 0.790 nan 8.150 nan 0.000 0.491 390 E N 0.344 120.555 120.200 0.019 0.000 2.160 390 E HA -0.078 4.306 4.350 0.056 0.000 0.195 390 E C 0.633 177.228 176.600 -0.009 0.000 0.991 390 E CA 1.588 57.990 56.400 0.003 0.000 0.810 390 E CB -0.221 29.476 29.700 -0.007 0.000 0.742 390 E HN 0.803 nan 8.360 nan 0.000 0.466 391 S N -2.201 113.482 115.700 -0.028 0.000 2.595 391 S HA 0.208 4.712 4.470 0.056 0.000 0.270 391 S C 0.246 174.791 174.600 -0.091 0.000 1.145 391 S CA -0.670 57.511 58.200 -0.031 0.000 0.825 391 S CB -0.010 63.172 63.200 -0.030 0.000 1.107 391 S HN 0.000 nan 8.310 nan 0.000 0.461 392 F N 2.203 122.000 119.950 -0.256 0.000 2.161 392 F HA -0.057 4.504 4.527 0.056 0.000 0.300 392 F C 1.931 177.522 175.800 -0.349 0.000 1.089 392 F CA 2.049 59.782 58.000 -0.445 0.000 1.282 392 F CB -0.223 38.566 39.000 -0.352 0.000 1.010 392 F HN 0.646 nan 8.300 nan 0.000 0.485 393 N N 0.485 119.082 118.700 -0.172 0.000 2.142 393 N HA -0.188 4.586 4.740 0.056 0.000 0.186 393 N C 1.481 176.834 175.510 -0.262 0.000 1.023 393 N CA 1.587 54.497 53.050 -0.233 0.000 0.852 393 N CB -0.647 37.797 38.487 -0.072 0.000 0.998 393 N HN 0.378 nan 8.380 nan 0.000 0.424 394 D N 0.664 120.952 120.400 -0.185 0.000 2.178 394 D HA -0.006 4.667 4.640 0.056 0.000 0.201 394 D C 1.750 177.943 176.300 -0.178 0.000 0.980 394 D CA 0.976 54.892 54.000 -0.140 0.000 0.842 394 D CB 0.007 40.758 40.800 -0.081 0.000 0.948 394 D HN 0.230 nan 8.370 nan 0.000 0.472 395 A N 0.468 123.123 122.820 -0.274 0.000 1.877 395 A HA -0.195 4.158 4.320 0.056 0.000 0.216 395 A C 2.119 179.502 177.584 -0.336 0.000 1.186 395 A CA 1.651 53.532 52.037 -0.260 0.000 0.620 395 A CB -0.465 18.319 19.000 -0.360 0.000 0.822 395 A HN 0.182 nan 8.150 nan 0.000 0.443 396 K N -0.631 119.396 120.400 -0.623 0.000 2.063 396 K HA -0.198 4.155 4.320 0.056 0.000 0.208 396 K C 2.129 178.536 176.600 -0.321 0.000 1.048 396 K CA 1.655 57.432 56.287 -0.849 0.000 0.928 396 K CB -0.119 31.750 32.500 -1.051 0.000 0.713 396 K HN 0.521 nan 8.250 nan 0.000 0.442 397 E N 1.422 121.498 120.200 -0.207 0.000 2.051 397 E HA -0.168 4.216 4.350 0.056 0.000 0.192 397 E C 1.566 178.171 176.600 0.008 0.000 0.991 397 E CA 1.633 57.995 56.400 -0.065 0.000 0.799 397 E CB 0.118 29.780 29.700 -0.064 0.000 0.748 397 E HN 0.135 nan 8.360 nan 0.000 0.449 398 K N -0.458 119.938 120.400 -0.006 0.000 2.032 398 K HA -0.112 4.242 4.320 0.056 0.000 0.209 398 K C 2.120 178.800 176.600 0.133 0.000 1.048 398 K CA 1.564 57.880 56.287 0.050 0.000 0.927 398 K CB -0.207 32.305 32.500 0.020 0.000 0.712 398 K HN 0.045 nan 8.250 nan 0.000 0.441 399 V N 1.255 121.265 119.914 0.160 0.000 2.427 399 V HA -0.221 3.933 4.120 0.056 0.000 0.248 399 V C 2.369 178.673 176.094 0.349 0.000 1.051 399 V CA 1.629 64.106 62.300 0.295 0.000 1.048 399 V CB -0.523 31.547 31.823 0.410 0.000 0.666 399 V HN 0.319 nan 8.190 nan 0.000 0.456 400 R N 0.443 121.136 120.500 0.322 0.000 2.075 400 R HA -0.160 4.214 4.340 0.056 0.000 0.232 400 R C 2.218 178.604 176.300 0.144 0.000 1.126 400 R CA 1.797 58.041 56.100 0.241 0.000 0.963 400 R CB -0.222 30.212 30.300 0.223 0.000 0.858 400 R HN 0.518 nan 8.270 nan 0.000 0.435 401 N N 0.323 119.102 118.700 0.133 0.000 2.120 401 N HA -0.192 4.582 4.740 0.056 0.000 0.188 401 N C 1.477 177.048 175.510 0.102 0.000 1.024 401 N CA 1.293 54.397 53.050 0.090 0.000 0.852 401 N CB -0.494 38.042 38.487 0.081 0.000 1.003 401 N HN 0.228 nan 8.380 nan 0.000 0.424 402 F N 1.717 121.696 119.950 0.048 0.000 2.146 402 F HA -0.033 4.528 4.527 0.056 0.000 0.298 402 F C 2.182 178.004 175.800 0.038 0.000 1.096 402 F CA 1.326 59.357 58.000 0.051 0.000 1.275 402 F CB -0.360 38.687 39.000 0.079 0.000 1.008 402 F HN 0.024 nan 8.300 nan 0.000 0.480 403 A N 0.707 123.581 122.820 0.090 0.000 1.940 403 A HA -0.134 4.220 4.320 0.056 0.000 0.219 403 A C 2.327 179.793 177.584 -0.198 0.000 1.176 403 A CA 1.767 53.776 52.037 -0.047 0.000 0.631 403 A CB -1.604 17.436 19.000 0.067 0.000 0.814 403 A HN 0.549 nan 8.150 nan 0.000 0.446 404 A N -0.551 122.183 122.820 -0.144 0.000 2.172 404 A HA 0.034 4.387 4.320 0.056 0.000 0.216 404 A C 2.154 179.603 177.584 -0.224 0.000 1.154 404 A CA 1.969 53.912 52.037 -0.157 0.000 0.701 404 A CB -0.976 17.970 19.000 -0.089 0.000 0.789 404 A HN 0.791 nan 8.150 nan 0.000 0.465 405 T N -2.490 111.876 114.554 -0.315 0.000 3.081 405 T HA 0.286 4.670 4.350 0.056 0.000 0.250 405 T C 0.586 175.014 174.700 -0.454 0.000 1.100 405 T CA -0.202 61.697 62.100 -0.335 0.000 1.038 405 T CB -0.577 68.106 68.868 -0.308 0.000 0.962 405 T HN 0.282 nan 8.240 nan 0.000 0.516 406 I N 4.934 125.186 120.570 -0.529 0.000 2.680 406 I HA 0.148 4.352 4.170 0.056 0.000 0.286 406 I C -1.762 173.994 176.117 -0.601 0.000 1.144 406 I CA -1.670 59.248 61.300 -0.637 0.000 1.370 406 I CB 0.233 37.967 38.000 -0.442 0.000 1.420 406 I HN 0.177 nan 8.210 nan 0.000 0.540 407 P HA 0.250 nan 4.420 nan 0.000 0.275 407 P C -1.070 175.972 177.300 -0.432 0.000 1.227 407 P CA -0.307 62.497 63.100 -0.493 0.000 0.781 407 P CB 0.863 32.312 31.700 -0.417 0.000 0.906 408 R N 1.937 122.217 120.500 -0.366 0.000 2.634 408 R HA 0.370 4.744 4.340 0.056 0.000 0.263 408 R C -2.586 173.544 176.300 -0.283 0.000 1.060 408 R CA -1.632 54.243 56.100 -0.375 0.000 0.898 408 R CB 0.159 30.029 30.300 -0.717 0.000 1.253 408 R HN 0.143 nan 8.270 nan 0.000 0.461 409 P HA 0.021 nan 4.420 nan 0.000 0.269 409 P C -0.984 176.467 177.300 0.251 0.000 1.376 409 P CA 0.510 63.678 63.100 0.114 0.000 0.775 409 P CB -0.382 31.436 31.700 0.196 0.000 1.345 410 F N -4.235 115.689 119.950 -0.042 0.000 2.807 410 F HA 0.639 5.199 4.527 0.056 0.000 0.316 410 F C -1.209 174.552 175.800 -0.066 0.000 1.162 410 F CA -1.345 56.634 58.000 -0.035 0.000 0.910 410 F CB 0.238 39.237 39.000 -0.002 0.000 1.314 410 F HN -0.435 nan 8.300 nan 0.000 0.454 411 S N 0.512 116.267 115.700 0.091 0.000 2.600 411 S HA 0.869 5.372 4.470 0.056 0.000 0.300 411 S C -0.945 173.726 174.600 0.119 0.000 1.087 411 S CA -0.448 57.736 58.200 -0.027 0.000 0.965 411 S CB 2.051 65.236 63.200 -0.025 0.000 1.089 411 S HN 1.199 nan 8.310 nan 0.000 0.496 412 V N 0.528 120.457 119.914 0.024 0.000 2.769 412 V HA 0.836 4.989 4.120 0.056 0.000 0.312 412 V C -0.664 175.443 176.094 0.021 0.000 1.061 412 V CA -1.008 61.330 62.300 0.064 0.000 0.931 412 V CB 1.718 33.553 31.823 0.020 0.000 1.010 412 V HN 0.892 nan 8.190 nan 0.000 0.433 413 R N 2.458 122.985 120.500 0.045 0.000 2.538 413 R HA 0.488 4.862 4.340 0.056 0.000 0.292 413 R C -2.247 174.090 176.300 0.062 0.000 1.008 413 R CA -0.640 55.481 56.100 0.035 0.000 0.896 413 R CB 1.958 32.272 30.300 0.024 0.000 1.187 413 R HN 0.930 nan 8.270 nan 0.000 0.440 414 Y N 3.207 123.448 120.300 -0.098 0.000 2.326 414 Y HA 0.278 4.861 4.550 0.056 0.000 0.337 414 Y C -0.771 175.081 175.900 -0.080 0.000 1.023 414 Y CA -0.731 57.289 58.100 -0.132 0.000 1.143 414 Y CB 1.343 39.670 38.460 -0.222 0.000 1.183 414 Y HN 0.555 nan 8.280 nan 0.000 0.485 415 D N 8.879 128.900 120.400 -0.630 0.000 2.443 415 D HA 0.243 4.916 4.640 0.056 0.000 0.221 415 D C -1.933 173.899 176.300 -0.780 0.000 1.097 415 D CA -2.510 51.211 54.000 -0.465 0.000 0.865 415 D CB 1.743 42.420 40.800 -0.204 0.000 1.034 415 D HN 0.371 nan 8.370 nan 0.000 0.511 416 P HA -0.162 nan 4.420 nan 0.000 0.220 416 P C 0.978 178.025 177.300 -0.421 0.000 1.148 416 P CA 0.931 63.695 63.100 -0.561 0.000 0.803 416 P CB 0.118 31.559 31.700 -0.432 0.000 0.782 417 Y N 0.853 121.053 120.300 -0.166 0.000 2.314 417 Y HA -0.071 4.513 4.550 0.056 0.000 0.293 417 Y C 2.602 178.448 175.900 -0.091 0.000 1.129 417 Y CA 1.790 59.832 58.100 -0.096 0.000 1.201 417 Y CB -0.869 37.545 38.460 -0.076 0.000 0.999 417 Y HN 0.111 nan 8.280 nan 0.000 0.541 418 T N -3.949 110.604 114.554 -0.002 0.000 2.985 418 T HA 0.082 4.466 4.350 0.056 0.000 0.254 418 T C 0.531 175.206 174.700 -0.041 0.000 1.021 418 T CA -0.040 62.051 62.100 -0.014 0.000 0.957 418 T CB -0.012 68.848 68.868 -0.014 0.000 1.047 418 T HN 0.295 nan 8.240 nan 0.000 0.511 419 Q N 0.783 120.493 119.800 -0.150 0.000 2.463 419 Q HA -0.162 4.212 4.340 0.056 0.000 0.299 419 Q C -0.531 175.580 176.000 0.185 0.000 1.353 419 Q CA 0.460 56.251 55.803 -0.019 0.000 0.828 419 Q CB -1.321 27.520 28.738 0.171 0.000 1.157 419 Q HN 0.626 nan 8.270 nan 0.000 0.436 420 R N 0.106 120.597 120.500 -0.016 0.000 2.750 420 R HA 0.566 4.939 4.340 0.056 0.000 0.281 420 R C -0.263 176.107 176.300 0.118 0.000 0.972 420 R CA -1.119 55.072 56.100 0.152 0.000 0.912 420 R CB 1.365 31.705 30.300 0.066 0.000 1.187 420 R HN 0.032 nan 8.270 nan 0.000 0.464 421 I N 2.263 122.965 120.570 0.220 0.000 2.428 421 I HA 0.172 4.376 4.170 0.056 0.000 0.289 421 I C 0.152 176.337 176.117 0.114 0.000 1.019 421 I CA -0.093 61.307 61.300 0.168 0.000 1.351 421 I CB 1.304 39.432 38.000 0.213 0.000 1.412 421 I HN 0.516 nan 8.210 nan 0.000 0.513 422 E N 5.107 125.359 120.200 0.087 0.000 2.113 422 E HA 0.374 4.758 4.350 0.056 0.000 0.273 422 E C -0.960 175.699 176.600 0.098 0.000 0.924 422 E CA -0.611 55.829 56.400 0.067 0.000 0.764 422 E CB 2.149 31.870 29.700 0.036 0.000 1.104 422 E HN 0.258 nan 8.360 nan 0.000 0.406 423 V N 5.621 125.594 119.914 0.098 0.000 2.408 423 V HA 0.218 4.372 4.120 0.056 0.000 0.267 423 V C 0.197 176.353 176.094 0.103 0.000 1.047 423 V CA -0.181 62.197 62.300 0.129 0.000 0.937 423 V CB -0.058 31.795 31.823 0.050 0.000 0.999 423 V HN 0.551 nan 8.190 nan 0.000 0.472 424 L N 0.000 121.306 121.223 0.138 0.000 2.949 424 L HA 0.000 4.374 4.340 0.056 0.000 0.249 424 L CA 0.000 54.898 54.840 0.096 0.000 0.813 424 L CB 0.000 42.098 42.059 0.064 0.000 0.961 424 L HN 0.000 nan 8.230 nan 0.000 0.502