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 5pah_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 0.000 174.785 174.700 0.142 0.000 1.109 117 T CA 0.000 62.164 62.100 0.107 0.000 1.349 117 T CB 0.000 68.929 68.868 0.102 0.000 0.612 118 V N 4.653 124.672 119.914 0.175 0.000 2.584 118 V HA 0.228 4.379 4.120 0.051 0.000 0.303 118 V C -1.383 174.870 176.094 0.264 0.000 1.035 118 V CA -0.344 62.101 62.300 0.243 0.000 1.172 118 V CB -0.068 31.973 31.823 0.363 0.000 0.896 118 V HN 0.735 nan 8.190 nan 0.000 0.486 119 P HA -0.004 nan 4.420 nan 0.000 0.271 119 P C -0.341 177.207 177.300 0.413 0.000 1.216 119 P CA -0.547 62.739 63.100 0.309 0.000 0.776 119 P CB 0.580 32.439 31.700 0.266 0.000 0.881 120 W N 5.634 127.047 121.300 0.189 0.000 2.209 120 W HA 0.266 4.956 4.660 0.050 0.000 0.344 120 W C -0.745 175.946 176.519 0.286 0.000 1.285 120 W CA 0.589 58.005 57.345 0.118 0.000 1.267 120 W CB -0.012 29.484 29.460 0.060 0.000 1.167 120 W HN 0.368 nan 8.180 nan 0.000 0.574 121 F N 4.007 123.366 119.950 -0.985 0.000 2.654 121 F HA 0.609 5.166 4.527 0.051 0.000 0.308 121 F C -2.592 172.284 175.800 -1.540 0.000 1.108 121 F CA -3.439 53.983 58.000 -0.964 0.000 0.957 121 F CB 0.410 39.227 39.000 -0.304 0.000 1.309 121 F HN 0.129 nan 8.300 nan 0.000 0.446 122 P HA 0.230 nan 4.420 nan 0.000 0.271 122 P C -0.523 176.737 177.300 -0.067 0.000 1.216 122 P CA -0.140 62.624 63.100 -0.559 0.000 0.771 122 P CB 1.625 33.112 31.700 -0.355 0.000 0.864 123 R N 0.632 121.078 120.500 -0.090 0.000 2.308 123 R HA 0.132 4.503 4.340 0.051 0.000 0.202 123 R C 0.821 177.254 176.300 0.222 0.000 0.898 123 R CA 0.532 56.684 56.100 0.086 0.000 1.046 123 R CB 0.380 30.632 30.300 -0.079 0.000 1.026 123 R HN 0.625 nan 8.270 nan 0.000 0.512 124 T N -3.418 111.205 114.554 0.115 0.000 2.901 124 T HA 0.296 4.676 4.350 0.051 0.000 0.293 124 T C 0.806 175.378 174.700 -0.213 0.000 1.084 124 T CA -0.833 61.330 62.100 0.106 0.000 1.008 124 T CB 1.823 70.686 68.868 -0.007 0.000 1.170 124 T HN -0.028 nan 8.240 nan 0.000 0.509 125 I N 0.607 121.046 120.570 -0.218 0.000 2.493 125 I HA -0.145 4.056 4.170 0.051 0.000 0.254 125 I C 2.164 177.848 176.117 -0.720 0.000 1.160 125 I CA 1.376 62.287 61.300 -0.649 0.000 1.445 125 I CB -0.022 37.761 38.000 -0.362 0.000 1.086 125 I HN 0.697 nan 8.210 nan 0.000 0.433 126 Q N 0.522 120.024 119.800 -0.497 0.000 2.230 126 Q HA -0.175 4.195 4.340 0.051 0.000 0.202 126 Q C 1.807 177.648 176.000 -0.265 0.000 0.963 126 Q CA 1.195 56.791 55.803 -0.344 0.000 0.866 126 Q CB -0.151 28.500 28.738 -0.145 0.000 0.931 126 Q HN 0.518 nan 8.270 nan 0.000 0.452 127 E N 0.240 120.282 120.200 -0.263 0.000 2.401 127 E HA -0.112 4.268 4.350 0.051 0.000 0.199 127 E C 1.309 177.724 176.600 -0.308 0.000 1.023 127 E CA 0.308 56.614 56.400 -0.158 0.000 0.859 127 E CB -0.093 29.604 29.700 -0.006 0.000 0.780 127 E HN 0.385 nan 8.360 nan 0.000 0.523 128 L N 0.969 121.864 121.223 -0.546 0.000 2.265 128 L HA -0.192 4.179 4.340 0.051 0.000 0.215 128 L C 1.517 178.072 176.870 -0.525 0.000 1.117 128 L CA 0.624 54.977 54.840 -0.811 0.000 0.782 128 L CB -0.363 41.321 42.059 -0.624 0.000 0.914 128 L HN 0.079 nan 8.230 nan 0.000 0.441 129 D N 0.216 120.459 120.400 -0.262 0.000 2.265 129 D HA -0.203 4.468 4.640 0.051 0.000 0.208 129 D C 2.157 178.395 176.300 -0.103 0.000 0.977 129 D CA 0.863 54.789 54.000 -0.123 0.000 0.871 129 D CB -0.127 40.612 40.800 -0.102 0.000 0.925 129 D HN 0.263 nan 8.370 nan 0.000 0.485 130 R N -0.231 120.187 120.500 -0.137 0.000 2.285 130 R HA -0.089 4.282 4.340 0.051 0.000 0.213 130 R C 1.456 177.843 176.300 0.144 0.000 1.068 130 R CA 0.454 56.522 56.100 -0.053 0.000 1.004 130 R CB -0.137 30.100 30.300 -0.105 0.000 0.873 130 R HN 0.020 nan 8.270 nan 0.000 0.467 131 F N 0.433 120.427 119.950 0.073 0.000 2.259 131 F HA 0.078 4.635 4.527 0.050 0.000 0.298 131 F C 2.410 178.242 175.800 0.053 0.000 1.088 131 F CA 0.420 58.462 58.000 0.070 0.000 1.358 131 F CB -1.105 37.934 39.000 0.065 0.000 1.040 131 F HN 0.111 nan 8.300 nan 0.000 0.505 132 A N 0.337 123.296 122.820 0.231 0.000 1.986 132 A HA -0.211 4.139 4.320 0.051 0.000 0.220 132 A C 1.599 179.290 177.584 0.179 0.000 1.171 132 A CA 1.713 53.843 52.037 0.155 0.000 0.640 132 A CB -0.830 18.148 19.000 -0.038 0.000 0.811 132 A HN 0.375 nan 8.150 nan 0.000 0.451 133 N N -0.077 118.699 118.700 0.128 0.000 2.389 133 N HA 0.110 4.881 4.740 0.051 0.000 0.237 133 N C -0.098 175.481 175.510 0.116 0.000 1.148 133 N CA 0.240 53.375 53.050 0.141 0.000 0.854 133 N CB 0.529 39.059 38.487 0.071 0.000 1.115 133 N HN 0.684 nan 8.380 nan 0.000 0.492 134 Q N 0.180 120.055 119.800 0.126 0.000 1.950 134 Q HA 0.224 4.595 4.340 0.051 0.000 0.207 134 Q C 0.031 176.068 176.000 0.062 0.000 0.813 134 Q CA -0.100 55.756 55.803 0.088 0.000 0.989 134 Q CB 0.878 29.671 28.738 0.092 0.000 1.241 134 Q HN 0.384 nan 8.270 nan 0.000 0.418 135 I N -2.284 118.333 120.570 0.078 0.000 2.797 135 I HA 0.408 4.608 4.170 0.051 0.000 0.310 135 I C 0.005 176.145 176.117 0.039 0.000 0.990 135 I CA -1.432 59.901 61.300 0.056 0.000 1.228 135 I CB 0.662 38.709 38.000 0.078 0.000 1.406 135 I HN -0.130 nan 8.210 nan 0.000 0.534 136 L N 3.348 124.593 121.223 0.036 0.000 2.433 136 L HA 0.215 4.585 4.340 0.051 0.000 0.275 136 L C 0.996 177.852 176.870 -0.022 0.000 1.128 136 L CA 0.805 55.670 54.840 0.042 0.000 0.875 136 L CB 0.690 42.787 42.059 0.063 0.000 1.171 136 L HN 0.773 nan 8.230 nan 0.000 0.463 137 S N 3.958 119.583 115.700 -0.125 0.000 2.489 137 S HA 0.030 4.530 4.470 0.051 0.000 0.228 137 S C -0.126 174.092 174.600 -0.637 0.000 0.995 137 S CA 0.764 58.714 58.200 -0.417 0.000 0.934 137 S CB -0.325 62.475 63.200 -0.667 0.000 0.771 137 S HN 0.618 nan 8.310 nan 0.000 0.522 138 Y N 1.986 122.295 120.300 0.016 0.000 2.854 138 Y HA 0.582 5.163 4.550 0.051 0.000 0.330 138 Y C 0.960 176.873 175.900 0.022 0.000 1.037 138 Y CA -1.092 57.017 58.100 0.016 0.000 1.263 138 Y CB 0.079 38.550 38.460 0.017 0.000 1.120 138 Y HN 0.075 nan 8.280 nan 0.000 0.532 139 G N 0.479 109.319 108.800 0.067 0.000 2.599 139 G HA2 0.351 4.342 3.960 0.051 0.000 0.264 139 G HA3 0.351 4.342 3.960 0.051 0.000 0.264 139 G C 0.981 175.925 174.900 0.074 0.000 1.200 139 G CA -0.134 45.001 45.100 0.058 0.000 0.896 139 G HN 0.715 nan 8.290 nan 0.000 0.536 140 A N -0.030 122.845 122.820 0.093 0.000 1.997 140 A HA -0.129 4.222 4.320 0.051 0.000 0.221 140 A C 2.109 179.766 177.584 0.122 0.000 1.172 140 A CA 2.114 54.245 52.037 0.157 0.000 0.645 140 A CB -0.326 18.826 19.000 0.254 0.000 0.813 140 A HN 0.756 nan 8.150 nan 0.000 0.454 141 E N 0.506 120.636 120.200 -0.117 0.000 2.478 141 E HA -0.075 4.306 4.350 0.051 0.000 0.198 141 E C 1.378 177.996 176.600 0.031 0.000 1.046 141 E CA 0.687 56.845 56.400 -0.403 0.000 0.870 141 E CB -0.447 29.020 29.700 -0.388 0.000 0.818 141 E HN 0.668 nan 8.360 nan 0.000 0.527 142 L N 0.919 122.208 121.223 0.110 0.000 2.591 142 L HA 0.130 4.500 4.340 0.051 0.000 0.228 142 L C 0.177 177.145 176.870 0.164 0.000 1.133 142 L CA -0.040 54.945 54.840 0.242 0.000 0.880 142 L CB -0.061 42.113 42.059 0.192 0.000 1.033 142 L HN -0.134 nan 8.230 nan 0.000 0.450 143 D N 0.238 120.652 120.400 0.023 0.000 2.255 143 D HA 0.211 4.881 4.640 0.051 0.000 0.249 143 D C 0.956 176.863 176.300 -0.655 0.000 1.078 143 D CA 0.113 53.985 54.000 -0.213 0.000 0.896 143 D CB 2.014 42.783 40.800 -0.052 0.000 1.194 143 D HN -0.041 nan 8.370 nan 0.000 0.429 144 A N 1.999 124.211 122.820 -1.013 0.000 2.070 144 A HA -0.198 4.153 4.320 0.051 0.000 0.220 144 A C 1.688 179.007 177.584 -0.442 0.000 1.159 144 A CA 1.278 52.537 52.037 -1.297 0.000 0.656 144 A CB -0.146 18.433 19.000 -0.700 0.000 0.800 144 A HN 0.502 nan 8.150 nan 0.000 0.453 145 D N -1.157 119.093 120.400 -0.249 0.000 2.269 145 D HA -0.087 4.584 4.640 0.051 0.000 0.208 145 D C 0.863 177.184 176.300 0.035 0.000 0.963 145 D CA 0.220 54.176 54.000 -0.073 0.000 0.864 145 D CB -0.321 40.449 40.800 -0.051 0.000 0.936 145 D HN 0.506 nan 8.370 nan 0.000 0.505 146 H N 0.042 119.111 119.070 -0.001 0.000 2.928 146 H HA 0.019 4.606 4.556 0.051 0.000 0.338 146 H C -1.630 173.740 175.328 0.069 0.000 1.047 146 H CA -0.906 55.194 56.048 0.087 0.000 1.435 146 H CB 1.513 31.354 29.762 0.132 0.000 1.428 146 H HN -0.028 nan 8.280 nan 0.000 0.590 147 P HA -0.081 nan 4.420 nan 0.000 0.218 147 P C 0.896 178.034 177.300 -0.270 0.000 1.146 147 P CA 1.645 64.712 63.100 -0.055 0.000 0.813 147 P CB 0.214 31.907 31.700 -0.012 0.000 0.778 148 G N -2.672 106.091 108.800 -0.062 0.000 3.393 148 G HA2 -0.056 3.935 3.960 0.051 0.000 0.255 148 G HA3 -0.056 3.935 3.960 0.051 0.000 0.255 148 G C 0.849 175.742 174.900 -0.011 0.000 1.097 148 G CA -0.302 44.501 45.100 -0.495 0.000 0.780 148 G HN 0.097 nan 8.290 nan 0.000 0.540 149 F N 2.050 121.997 119.950 -0.005 0.000 2.095 149 F HA -0.031 4.533 4.527 0.061 0.000 0.298 149 F C 2.187 177.993 175.800 0.010 0.000 1.104 149 F CA 1.502 59.517 58.000 0.025 0.000 1.232 149 F CB 0.262 39.294 39.000 0.052 0.000 0.987 149 F HN 0.075 nan 8.300 nan 0.000 0.475 150 K N -0.510 119.818 120.400 -0.119 0.000 2.444 150 K HA -0.026 4.325 4.320 0.051 0.000 0.193 150 K C -0.086 176.436 176.600 -0.131 0.000 1.024 150 K CA 0.279 56.436 56.287 -0.216 0.000 1.077 150 K CB -0.179 32.291 32.500 -0.050 0.000 0.833 150 K HN 0.098 nan 8.250 nan 0.000 0.517 151 D N 1.813 122.170 120.400 -0.072 0.000 2.428 151 D HA 0.062 4.732 4.640 0.051 0.000 0.221 151 D C -1.521 174.818 176.300 0.064 0.000 1.123 151 D CA -2.542 51.483 54.000 0.042 0.000 0.869 151 D CB 1.359 42.245 40.800 0.144 0.000 1.032 151 D HN -0.068 nan 8.370 nan 0.000 0.506 152 P HA -0.134 nan 4.420 nan 0.000 0.220 152 P C 1.467 178.793 177.300 0.044 0.000 1.148 152 P CA 0.335 63.437 63.100 0.005 0.000 0.803 152 P CB 0.667 32.356 31.700 -0.018 0.000 0.782 153 V N -0.708 119.260 119.914 0.089 0.000 2.323 153 V HA -0.233 3.917 4.120 0.051 0.000 0.244 153 V C 2.629 178.805 176.094 0.138 0.000 1.041 153 V CA 1.621 63.978 62.300 0.096 0.000 1.025 153 V CB -1.480 30.413 31.823 0.115 0.000 0.656 153 V HN -0.023 nan 8.190 nan 0.000 0.451 154 Y N 1.536 121.899 120.300 0.104 0.000 2.145 154 Y HA -0.288 4.279 4.550 0.029 0.000 0.286 154 Y C 2.721 178.667 175.900 0.076 0.000 1.145 154 Y CA 2.353 60.543 58.100 0.150 0.000 1.148 154 Y CB -0.269 38.349 38.460 0.265 0.000 0.981 154 Y HN 0.145 nan 8.280 nan 0.000 0.507 155 R N 0.729 121.280 120.500 0.085 0.000 2.091 155 R HA -0.176 4.195 4.340 0.051 0.000 0.238 155 R C 2.257 178.502 176.300 -0.090 0.000 1.136 155 R CA 1.829 57.907 56.100 -0.036 0.000 0.959 155 R CB -1.004 29.285 30.300 -0.019 0.000 0.856 155 R HN 0.402 nan 8.270 nan 0.000 0.437 156 A N 0.078 122.865 122.820 -0.056 0.000 1.930 156 A HA -0.101 4.250 4.320 0.051 0.000 0.217 156 A C 2.180 179.706 177.584 -0.096 0.000 1.175 156 A CA 1.514 53.511 52.037 -0.066 0.000 0.627 156 A CB -0.508 18.466 19.000 -0.044 0.000 0.815 156 A HN 0.330 nan 8.150 nan 0.000 0.443 157 R N -0.116 120.325 120.500 -0.100 0.000 2.081 157 R HA -0.052 4.318 4.340 0.051 0.000 0.235 157 R C 2.148 178.417 176.300 -0.053 0.000 1.131 157 R CA 1.460 57.499 56.100 -0.102 0.000 0.960 157 R CB -0.394 29.893 30.300 -0.021 0.000 0.856 157 R HN 0.356 nan 8.270 nan 0.000 0.436 158 R N 0.558 120.960 120.500 -0.164 0.000 2.096 158 R HA -0.078 4.293 4.340 0.051 0.000 0.235 158 R C 1.922 178.198 176.300 -0.039 0.000 1.127 158 R CA 1.062 57.080 56.100 -0.136 0.000 0.968 158 R CB -0.473 29.598 30.300 -0.381 0.000 0.861 158 R HN 0.105 nan 8.270 nan 0.000 0.440 159 K N 1.532 121.883 120.400 -0.081 0.000 2.097 159 K HA -0.153 4.198 4.320 0.051 0.000 0.205 159 K C 1.913 178.482 176.600 -0.052 0.000 1.050 159 K CA 1.409 57.657 56.287 -0.065 0.000 0.938 159 K CB -0.198 32.255 32.500 -0.078 0.000 0.718 159 K HN 0.285 nan 8.250 nan 0.000 0.442 160 Q N -1.050 118.691 119.800 -0.099 0.000 2.084 160 Q HA -0.131 4.240 4.340 0.051 0.000 0.202 160 Q C 1.865 177.773 176.000 -0.153 0.000 0.978 160 Q CA 1.568 57.267 55.803 -0.174 0.000 0.844 160 Q CB -0.157 28.400 28.738 -0.301 0.000 0.898 160 Q HN 0.215 nan 8.270 nan 0.000 0.426 161 F N 0.278 120.227 119.950 -0.001 0.000 2.234 161 F HA -0.017 4.538 4.527 0.047 0.000 0.299 161 F C 2.368 178.219 175.800 0.085 0.000 1.087 161 F CA 1.002 59.038 58.000 0.059 0.000 1.340 161 F CB -0.601 38.485 39.000 0.144 0.000 1.031 161 F HN 0.207 nan 8.300 nan 0.000 0.500 162 A N -0.181 122.773 122.820 0.223 0.000 1.933 162 A HA -0.169 4.182 4.320 0.051 0.000 0.218 162 A C 1.977 179.650 177.584 0.148 0.000 1.175 162 A CA 1.941 54.075 52.037 0.162 0.000 0.628 162 A CB -0.702 18.334 19.000 0.059 0.000 0.814 162 A HN 0.247 nan 8.150 nan 0.000 0.444 163 D N -0.011 120.442 120.400 0.088 0.000 2.144 163 D HA -0.084 4.587 4.640 0.051 0.000 0.200 163 D C 1.831 178.226 176.300 0.159 0.000 0.978 163 D CA 0.943 55.004 54.000 0.101 0.000 0.833 163 D CB -0.299 40.517 40.800 0.027 0.000 0.961 163 D HN 0.524 nan 8.370 nan 0.000 0.470 164 I N 1.277 121.927 120.570 0.133 0.000 2.179 164 I HA -0.272 3.929 4.170 0.051 0.000 0.242 164 I C 2.491 178.737 176.117 0.216 0.000 1.088 164 I CA 1.111 62.502 61.300 0.153 0.000 1.357 164 I CB -0.160 37.925 38.000 0.140 0.000 1.051 164 I HN -0.074 nan 8.210 nan 0.000 0.409 165 A N -0.068 122.892 122.820 0.233 0.000 1.902 165 A HA -0.286 4.065 4.320 0.051 0.000 0.217 165 A C 2.290 180.042 177.584 0.279 0.000 1.181 165 A CA 1.510 53.691 52.037 0.240 0.000 0.623 165 A CB -1.080 18.058 19.000 0.230 0.000 0.818 165 A HN 0.487 nan 8.150 nan 0.000 0.443 166 Y N 1.444 121.825 120.300 0.136 0.000 2.165 166 Y HA -0.205 4.376 4.550 0.052 0.000 0.286 166 Y C 1.876 177.838 175.900 0.104 0.000 1.155 166 Y CA 2.188 60.352 58.100 0.108 0.000 1.164 166 Y CB -0.100 38.400 38.460 0.066 0.000 0.978 166 Y HN 0.344 nan 8.280 nan 0.000 0.513 167 N N -1.140 117.645 118.700 0.140 0.000 2.398 167 N HA -0.109 4.662 4.740 0.051 0.000 0.188 167 N C -0.415 175.110 175.510 0.024 0.000 1.122 167 N CA 0.141 53.214 53.050 0.038 0.000 0.866 167 N CB -0.360 38.184 38.487 0.096 0.000 0.970 167 N HN 0.312 nan 8.380 nan 0.000 0.462 168 Y N 2.175 122.473 120.300 -0.004 0.000 2.411 168 Y HA 0.143 4.723 4.550 0.051 0.000 0.333 168 Y C 0.120 176.002 175.900 -0.029 0.000 1.186 168 Y CA 0.013 58.112 58.100 -0.003 0.000 1.381 168 Y CB 0.475 38.952 38.460 0.029 0.000 1.273 168 Y HN -0.209 nan 8.280 nan 0.000 0.546 169 R N 3.716 123.647 120.500 -0.949 0.000 2.686 169 R HA 0.156 4.526 4.340 0.051 0.000 0.283 169 R C -1.261 174.606 176.300 -0.721 0.000 0.978 169 R CA -1.319 54.438 56.100 -0.571 0.000 0.897 169 R CB 0.901 31.000 30.300 -0.335 0.000 1.192 169 R HN 0.904 nan 8.270 nan 0.000 0.457 170 H N 0.152 119.025 119.070 -0.328 0.000 3.092 170 H HA 0.093 4.679 4.556 0.051 0.000 0.332 170 H C 1.370 176.595 175.328 -0.172 0.000 1.029 170 H CA 2.520 58.472 56.048 -0.160 0.000 1.376 170 H CB 0.397 30.093 29.762 -0.111 0.000 1.329 170 H HN 0.874 nan 8.280 nan 0.000 0.598 171 G N 3.001 111.191 108.800 -1.016 0.000 2.284 171 G HA2 -0.290 3.701 3.960 0.051 0.000 0.247 171 G HA3 -0.290 3.701 3.960 0.051 0.000 0.247 171 G C 0.201 174.925 174.900 -0.292 0.000 1.012 171 G CA 0.422 45.157 45.100 -0.608 0.000 0.618 171 G HN 0.776 nan 8.290 nan 0.000 0.521 172 Q N 1.816 121.427 119.800 -0.315 0.000 2.306 172 Q HA 0.475 4.846 4.340 0.051 0.000 0.241 172 Q C -2.140 173.881 176.000 0.035 0.000 0.948 172 Q CA -1.477 54.215 55.803 -0.184 0.000 0.886 172 Q CB 1.064 29.618 28.738 -0.307 0.000 1.227 172 Q HN 0.350 nan 8.270 nan 0.000 0.457 173 P HA 0.101 nan 4.420 nan 0.000 0.275 173 P C -0.616 176.817 177.300 0.221 0.000 1.228 173 P CA 0.036 63.202 63.100 0.109 0.000 0.786 173 P CB 0.703 32.437 31.700 0.057 0.000 0.927 174 I N 3.912 124.593 120.570 0.185 0.000 2.533 174 I HA 0.101 4.302 4.170 0.051 0.000 0.284 174 I C -1.803 174.377 176.117 0.106 0.000 1.109 174 I CA -1.955 59.424 61.300 0.131 0.000 1.412 174 I CB 0.000 37.979 38.000 -0.035 0.000 1.396 174 I HN 0.167 nan 8.210 nan 0.000 0.543 175 P HA 0.090 nan 4.420 nan 0.000 0.266 175 P C -0.745 176.585 177.300 0.049 0.000 1.195 175 P CA 0.015 63.160 63.100 0.075 0.000 0.768 175 P CB 0.443 32.188 31.700 0.074 0.000 0.838 176 R N 1.292 121.808 120.500 0.027 0.000 2.459 176 R HA 0.559 4.929 4.340 0.051 0.000 0.281 176 R C -0.670 175.611 176.300 -0.032 0.000 1.050 176 R CA -0.760 55.348 56.100 0.014 0.000 1.055 176 R CB 0.858 31.166 30.300 0.013 0.000 1.045 176 R HN 0.235 nan 8.270 nan 0.000 0.495 177 V N 1.573 121.442 119.914 -0.076 0.000 2.735 177 V HA 0.181 4.332 4.120 0.051 0.000 0.310 177 V C -0.502 175.444 176.094 -0.246 0.000 1.061 177 V CA -0.811 61.362 62.300 -0.212 0.000 0.913 177 V CB 2.007 33.636 31.823 -0.323 0.000 1.005 177 V HN 0.728 nan 8.190 nan 0.000 0.428 178 E N 2.699 122.775 120.200 -0.207 0.000 2.089 178 E HA 0.360 4.741 4.350 0.051 0.000 0.284 178 E C -1.441 175.081 176.600 -0.131 0.000 1.023 178 E CA -0.387 55.951 56.400 -0.103 0.000 0.819 178 E CB 0.578 30.242 29.700 -0.060 0.000 1.076 178 E HN 0.572 nan 8.360 nan 0.000 0.396 179 Y N 3.217 123.540 120.300 0.037 0.000 2.304 179 Y HA 0.142 4.719 4.550 0.046 0.000 0.327 179 Y C 0.948 176.879 175.900 0.052 0.000 1.209 179 Y CA -0.266 57.877 58.100 0.073 0.000 1.299 179 Y CB 0.799 39.286 38.460 0.047 0.000 1.249 179 Y HN 0.420 nan 8.280 nan 0.000 0.519 180 M N 1.903 121.639 119.600 0.226 0.000 2.202 180 M HA 0.037 4.548 4.480 0.051 0.000 0.316 180 M C 1.255 177.639 176.300 0.140 0.000 1.138 180 M CA -0.245 55.142 55.300 0.145 0.000 1.151 180 M CB 0.587 33.267 32.600 0.132 0.000 1.422 180 M HN 0.685 nan 8.290 nan 0.000 0.471 181 E N 1.093 121.352 120.200 0.097 0.000 2.160 181 E HA -0.187 4.194 4.350 0.051 0.000 0.195 181 E C 1.609 178.261 176.600 0.086 0.000 0.991 181 E CA 1.625 58.074 56.400 0.082 0.000 0.810 181 E CB -0.147 29.589 29.700 0.060 0.000 0.742 181 E HN 0.596 nan 8.360 nan 0.000 0.466 182 E N 0.832 121.086 120.200 0.089 0.000 2.106 182 E HA -0.123 4.257 4.350 0.051 0.000 0.192 182 E C 1.948 178.609 176.600 0.101 0.000 0.984 182 E CA 0.879 57.326 56.400 0.079 0.000 0.806 182 E CB -0.077 29.665 29.700 0.069 0.000 0.750 182 E HN 0.372 nan 8.360 nan 0.000 0.458 183 E N 0.472 120.761 120.200 0.148 0.000 2.072 183 E HA -0.114 4.267 4.350 0.051 0.000 0.190 183 E C 1.863 178.545 176.600 0.136 0.000 0.982 183 E CA 0.864 57.373 56.400 0.180 0.000 0.803 183 E CB -0.022 29.855 29.700 0.296 0.000 0.755 183 E HN 0.125 nan 8.360 nan 0.000 0.453 184 K N 1.069 121.538 120.400 0.116 0.000 2.097 184 K HA -0.168 4.182 4.320 0.051 0.000 0.206 184 K C 2.155 178.847 176.600 0.153 0.000 1.049 184 K CA 1.078 57.428 56.287 0.105 0.000 0.933 184 K CB -0.038 32.507 32.500 0.075 0.000 0.717 184 K HN -0.053 nan 8.250 nan 0.000 0.442 185 K N 0.665 121.131 120.400 0.109 0.000 2.057 185 K HA -0.128 4.223 4.320 0.051 0.000 0.207 185 K C 1.861 178.509 176.600 0.080 0.000 1.049 185 K CA 1.782 58.118 56.287 0.082 0.000 0.931 185 K CB -0.044 32.490 32.500 0.056 0.000 0.714 185 K HN -0.006 nan 8.250 nan 0.000 0.440 186 T N 1.006 115.616 114.554 0.093 0.000 2.708 186 T HA -0.201 4.180 4.350 0.051 0.000 0.266 186 T C 1.230 175.992 174.700 0.104 0.000 1.037 186 T CA 1.358 63.508 62.100 0.083 0.000 1.146 186 T CB -0.430 68.498 68.868 0.099 0.000 0.865 186 T HN 0.500 nan 8.240 nan 0.000 0.435 187 W N 2.118 123.403 121.300 -0.026 0.000 2.333 187 W HA -0.172 4.516 4.660 0.048 0.000 0.316 187 W C 2.291 178.813 176.519 0.004 0.000 1.215 187 W CA 1.436 58.756 57.345 -0.042 0.000 1.278 187 W CB -1.000 28.376 29.460 -0.140 0.000 1.154 187 W HN 0.349 nan 8.180 nan 0.000 0.486 188 G N 0.492 109.297 108.800 0.008 0.000 2.440 188 G HA2 -0.311 3.680 3.960 0.051 0.000 0.218 188 G HA3 -0.311 3.680 3.960 0.051 0.000 0.218 188 G C 1.475 176.319 174.900 -0.094 0.000 1.154 188 G CA 1.936 46.991 45.100 -0.074 0.000 0.767 188 G HN 0.329 nan 8.290 nan 0.000 0.552 189 T N 0.716 115.229 114.554 -0.068 0.000 2.708 189 T HA -0.125 4.256 4.350 0.051 0.000 0.266 189 T C 2.567 177.184 174.700 -0.138 0.000 1.037 189 T CA 1.365 63.414 62.100 -0.085 0.000 1.146 189 T CB -0.329 68.503 68.868 -0.060 0.000 0.865 189 T HN 0.066 nan 8.240 nan 0.000 0.435 190 V N 0.959 120.779 119.914 -0.156 0.000 2.295 190 V HA -0.133 4.017 4.120 0.051 0.000 0.246 190 V C 1.983 177.931 176.094 -0.244 0.000 1.049 190 V CA 1.714 63.904 62.300 -0.184 0.000 1.024 190 V CB -0.758 30.969 31.823 -0.161 0.000 0.648 190 V HN 0.408 nan 8.190 nan 0.000 0.447 191 F N 1.067 120.691 119.950 -0.543 0.000 2.069 191 F HA -0.234 4.324 4.527 0.052 0.000 0.298 191 F C 2.419 178.051 175.800 -0.280 0.000 1.113 191 F CA 2.124 59.814 58.000 -0.516 0.000 1.214 191 F CB -0.208 38.317 39.000 -0.792 0.000 0.978 191 F HN 0.005 nan 8.300 nan 0.000 0.474 192 K N -0.798 119.551 120.400 -0.086 0.000 2.097 192 K HA -0.107 4.244 4.320 0.051 0.000 0.205 192 K C 1.932 178.402 176.600 -0.217 0.000 1.050 192 K CA 1.847 58.062 56.287 -0.121 0.000 0.938 192 K CB -0.422 32.046 32.500 -0.053 0.000 0.718 192 K HN 0.249 nan 8.250 nan 0.000 0.442 193 T N 1.496 115.905 114.554 -0.243 0.000 2.812 193 T HA -0.044 4.337 4.350 0.051 0.000 0.264 193 T C 1.796 176.356 174.700 -0.235 0.000 1.042 193 T CA 0.901 62.821 62.100 -0.301 0.000 1.140 193 T CB -0.096 68.518 68.868 -0.424 0.000 0.870 193 T HN 0.077 nan 8.240 nan 0.000 0.445 194 L N 0.628 121.679 121.223 -0.287 0.000 2.156 194 L HA 0.018 4.388 4.340 0.051 0.000 0.208 194 L C 2.666 179.016 176.870 -0.867 0.000 1.095 194 L CA 1.040 55.621 54.840 -0.433 0.000 0.770 194 L CB -0.390 41.431 42.059 -0.396 0.000 0.914 194 L HN 0.186 nan 8.230 nan 0.000 0.439 195 K N 0.305 120.279 120.400 -0.709 0.000 2.160 195 K HA -0.216 4.134 4.320 0.051 0.000 0.206 195 K C 2.258 178.550 176.600 -0.514 0.000 1.047 195 K CA 1.694 57.574 56.287 -0.677 0.000 0.930 195 K CB -0.023 32.155 32.500 -0.538 0.000 0.720 195 K HN 0.383 nan 8.250 nan 0.000 0.450 196 S N 0.336 115.811 115.700 -0.376 0.000 2.442 196 S HA -0.104 4.396 4.470 0.051 0.000 0.236 196 S C 1.770 176.195 174.600 -0.291 0.000 1.007 196 S CA 0.871 58.926 58.200 -0.242 0.000 0.965 196 S CB -0.292 62.828 63.200 -0.135 0.000 0.773 196 S HN 0.327 nan 8.310 nan 0.000 0.504 197 L N -0.972 119.959 121.223 -0.487 0.000 2.477 197 L HA 0.195 4.566 4.340 0.051 0.000 0.220 197 L C 1.986 178.652 176.870 -0.340 0.000 1.106 197 L CA 0.318 54.852 54.840 -0.510 0.000 0.851 197 L CB -0.484 41.120 42.059 -0.758 0.000 0.994 197 L HN 0.205 nan 8.230 nan 0.000 0.462 198 Y N 0.681 120.799 120.300 -0.303 0.000 2.224 198 Y HA -0.248 4.331 4.550 0.050 0.000 0.289 198 Y C 2.630 178.426 175.900 -0.174 0.000 1.146 198 Y CA 0.963 58.872 58.100 -0.318 0.000 1.182 198 Y CB -0.636 37.560 38.460 -0.439 0.000 0.983 198 Y HN 0.120 nan 8.280 nan 0.000 0.524 199 K N 0.199 120.613 120.400 0.024 0.000 2.152 199 K HA -0.171 4.180 4.320 0.051 0.000 0.206 199 K C 1.669 178.287 176.600 0.029 0.000 1.048 199 K CA 1.982 58.283 56.287 0.023 0.000 0.933 199 K CB -0.125 32.377 32.500 0.005 0.000 0.721 199 K HN 0.487 nan 8.250 nan 0.000 0.447 200 T N -3.510 111.077 114.554 0.055 0.000 3.015 200 T HA 0.083 4.464 4.350 0.051 0.000 0.250 200 T C 1.210 175.900 174.700 -0.016 0.000 1.057 200 T CA 0.188 62.312 62.100 0.040 0.000 1.066 200 T CB -0.083 68.833 68.868 0.080 0.000 0.959 200 T HN 0.244 nan 8.240 nan 0.000 0.488 201 H N 1.567 120.564 119.070 -0.121 0.000 2.681 201 H HA 0.702 5.290 4.556 0.052 0.000 0.268 201 H C 1.185 176.425 175.328 -0.147 0.000 0.967 201 H CA -0.106 55.854 56.048 -0.148 0.000 1.233 201 H CB 0.001 29.643 29.762 -0.200 0.000 1.445 201 H HN 0.549 nan 8.280 nan 0.000 0.494 202 A N 1.060 123.865 122.820 -0.025 0.000 2.322 202 A HA 0.387 4.738 4.320 0.051 0.000 0.269 202 A C 0.625 178.183 177.584 -0.042 0.000 1.094 202 A CA -0.318 51.630 52.037 -0.148 0.000 0.807 202 A CB -0.073 18.672 19.000 -0.425 0.000 1.047 202 A HN 0.591 nan 8.150 nan 0.000 0.487 203 C N 1.087 120.389 119.300 0.003 0.000 2.700 203 C HA 0.263 4.754 4.460 0.051 0.000 0.397 203 C C 1.476 176.535 174.990 0.115 0.000 1.301 203 C CA -0.089 58.976 59.018 0.079 0.000 2.219 203 C CB -1.015 26.804 27.740 0.132 0.000 2.699 203 C HN 0.941 nan 8.230 nan 0.000 0.669 204 Y N 1.728 122.045 120.300 0.028 0.000 2.151 204 Y HA -0.169 4.412 4.550 0.052 0.000 0.284 204 Y C 2.221 178.182 175.900 0.102 0.000 1.166 204 Y CA 2.647 60.775 58.100 0.047 0.000 1.163 204 Y CB -0.368 38.088 38.460 -0.007 0.000 0.974 204 Y HN 0.834 nan 8.280 nan 0.000 0.511 205 E N -0.824 119.385 120.200 0.015 0.000 2.118 205 E HA -0.244 4.137 4.350 0.051 0.000 0.195 205 E C 1.885 178.457 176.600 -0.047 0.000 0.992 205 E CA 1.655 58.052 56.400 -0.006 0.000 0.804 205 E CB -0.705 29.105 29.700 0.183 0.000 0.741 205 E HN 0.708 nan 8.360 nan 0.000 0.458 206 Y N 1.509 121.733 120.300 -0.127 0.000 2.133 206 Y HA -0.188 4.392 4.550 0.050 0.000 0.287 206 Y C 1.776 177.587 175.900 -0.148 0.000 1.134 206 Y CA 1.603 59.602 58.100 -0.167 0.000 1.133 206 Y CB -0.111 38.210 38.460 -0.231 0.000 0.987 206 Y HN 0.022 nan 8.280 nan 0.000 0.502 207 N N -0.792 117.951 118.700 0.072 0.000 2.244 207 N HA -0.212 4.558 4.740 0.051 0.000 0.183 207 N C 1.726 177.191 175.510 -0.075 0.000 1.016 207 N CA 1.560 54.621 53.050 0.018 0.000 0.866 207 N CB -0.641 37.851 38.487 0.007 0.000 0.980 207 N HN 0.540 nan 8.380 nan 0.000 0.430 208 H N 0.523 119.397 119.070 -0.326 0.000 2.353 208 H HA 0.015 4.602 4.556 0.051 0.000 0.300 208 H C 1.842 177.087 175.328 -0.137 0.000 1.090 208 H CA 1.270 57.134 56.048 -0.306 0.000 1.327 208 H CB -0.131 29.328 29.762 -0.505 0.000 1.383 208 H HN 0.090 nan 8.280 nan 0.000 0.508 209 I N -0.755 119.677 120.570 -0.230 0.000 3.228 209 I HA -0.012 4.189 4.170 0.051 0.000 0.279 209 I C 1.634 177.595 176.117 -0.261 0.000 1.221 209 I CA 0.300 61.450 61.300 -0.250 0.000 1.458 209 I CB -0.462 37.455 38.000 -0.139 0.000 1.105 209 I HN 0.226 nan 8.210 nan 0.000 0.445 210 F N 2.563 122.289 119.950 -0.375 0.000 2.091 210 F HA -0.175 4.382 4.527 0.050 0.000 0.299 210 F C -0.601 175.058 175.800 -0.235 0.000 1.103 210 F CA 2.110 59.895 58.000 -0.358 0.000 1.228 210 F CB -1.558 37.285 39.000 -0.262 0.000 0.984 210 F HN 0.127 nan 8.300 nan 0.000 0.477 211 P HA -0.183 nan 4.420 nan 0.000 0.216 211 P C 1.957 179.174 177.300 -0.138 0.000 1.150 211 P CA 1.585 64.656 63.100 -0.047 0.000 0.837 211 P CB -0.117 31.583 31.700 0.000 0.000 0.786 212 L N -1.691 119.448 121.223 -0.141 0.000 2.093 212 L HA -0.144 4.227 4.340 0.051 0.000 0.208 212 L C 2.365 179.066 176.870 -0.282 0.000 1.085 212 L CA 1.223 56.051 54.840 -0.018 0.000 0.755 212 L CB -0.921 41.221 42.059 0.137 0.000 0.904 212 L HN 0.004 nan 8.230 nan 0.000 0.435 213 L N -0.446 120.372 121.223 -0.675 0.000 2.093 213 L HA -0.185 4.186 4.340 0.051 0.000 0.208 213 L C 2.514 179.002 176.870 -0.637 0.000 1.085 213 L CA 1.201 55.400 54.840 -1.068 0.000 0.755 213 L CB -0.450 40.549 42.059 -1.766 0.000 0.904 213 L HN 0.269 nan 8.230 nan 0.000 0.435 214 E N 0.289 120.216 120.200 -0.454 0.000 2.051 214 E HA -0.235 4.145 4.350 0.051 0.000 0.192 214 E C 2.197 178.713 176.600 -0.141 0.000 0.991 214 E CA 1.303 57.622 56.400 -0.134 0.000 0.799 214 E CB 0.017 29.712 29.700 -0.008 0.000 0.748 214 E HN 0.444 nan 8.360 nan 0.000 0.449 215 K N -0.122 120.139 120.400 -0.233 0.000 2.031 215 K HA -0.107 4.243 4.320 0.051 0.000 0.205 215 K C 1.744 178.044 176.600 -0.499 0.000 1.049 215 K CA 1.304 57.350 56.287 -0.401 0.000 0.939 215 K CB -0.047 32.088 32.500 -0.609 0.000 0.717 215 K HN 0.188 nan 8.250 nan 0.000 0.438 216 Y N -1.238 118.970 120.300 -0.153 0.000 2.478 216 Y HA 0.077 4.657 4.550 0.050 0.000 0.261 216 Y C 1.644 177.469 175.900 -0.126 0.000 1.127 216 Y CA -0.161 57.876 58.100 -0.105 0.000 1.288 216 Y CB 0.310 38.759 38.460 -0.018 0.000 1.084 216 Y HN 0.029 nan 8.280 nan 0.000 0.530 217 C N -0.588 118.669 119.300 -0.071 0.000 3.183 217 C HA 0.548 5.039 4.460 0.051 0.000 0.285 217 C C 1.767 176.827 174.990 0.117 0.000 1.313 217 C CA 0.189 59.213 59.018 0.009 0.000 1.711 217 C CB -0.395 27.302 27.740 -0.072 0.000 2.135 217 C HN 0.778 nan 8.230 nan 0.000 0.651 218 G N 1.072 109.910 108.800 0.064 0.000 2.160 218 G HA2 -0.259 3.732 3.960 0.051 0.000 0.244 218 G HA3 -0.259 3.732 3.960 0.051 0.000 0.244 218 G C -0.190 174.783 174.900 0.122 0.000 1.022 218 G CA -0.408 44.720 45.100 0.047 0.000 0.741 218 G HN 0.394 nan 8.290 nan 0.000 0.508 219 F N 1.352 121.244 119.950 -0.096 0.000 2.490 219 F HA 0.571 5.131 4.527 0.056 0.000 0.357 219 F C 0.844 176.636 175.800 -0.014 0.000 1.166 219 F CA -0.074 57.923 58.000 -0.004 0.000 1.116 219 F CB 0.115 39.085 39.000 -0.049 0.000 1.171 219 F HN 0.445 nan 8.300 nan 0.000 0.576 220 H N 0.224 119.131 119.070 -0.272 0.000 3.014 220 H HA 0.274 4.860 4.556 0.050 0.000 0.337 220 H C 0.582 175.565 175.328 -0.575 0.000 1.320 220 H CA -0.662 55.156 56.048 -0.384 0.000 1.128 220 H CB 1.210 30.913 29.762 -0.099 0.000 1.862 220 H HN 0.441 nan 8.280 nan 0.000 0.536 221 E N 0.600 120.215 120.200 -0.975 0.000 2.153 221 E HA -0.134 4.247 4.350 0.051 0.000 0.194 221 E C 0.221 176.827 176.600 0.010 0.000 0.988 221 E CA 1.308 57.444 56.400 -0.441 0.000 0.811 221 E CB 0.219 29.748 29.700 -0.285 0.000 0.746 221 E HN 0.498 nan 8.360 nan 0.000 0.466 222 D N 0.209 120.732 120.400 0.206 0.000 2.349 222 D HA 0.055 4.726 4.640 0.051 0.000 0.214 222 D C -0.230 176.133 176.300 0.104 0.000 1.063 222 D CA 0.267 54.395 54.000 0.212 0.000 0.847 222 D CB 0.087 41.041 40.800 0.257 0.000 0.933 222 D HN 0.027 nan 8.370 nan 0.000 0.513 223 N N 0.336 119.048 118.700 0.021 0.000 2.336 223 N HA 0.246 5.017 4.740 0.051 0.000 0.290 223 N C -1.471 173.682 175.510 -0.596 0.000 1.058 223 N CA -0.473 52.468 53.050 -0.181 0.000 0.865 223 N CB 1.795 40.215 38.487 -0.112 0.000 1.581 223 N HN -0.230 nan 8.380 nan 0.000 0.480 224 I N 3.868 123.971 120.570 -0.778 0.000 2.337 224 I HA 0.307 4.508 4.170 0.051 0.000 0.291 224 I C -1.843 173.803 176.117 -0.785 0.000 1.046 224 I CA -1.839 58.682 61.300 -1.298 0.000 1.324 224 I CB 1.085 38.262 38.000 -1.373 0.000 1.409 224 I HN 0.426 nan 8.210 nan 0.000 0.494 225 P HA -0.008 nan 4.420 nan 0.000 0.267 225 P C -0.889 176.283 177.300 -0.214 0.000 1.200 225 P CA -0.196 62.669 63.100 -0.392 0.000 0.772 225 P CB 0.388 31.841 31.700 -0.412 0.000 0.855 226 Q N 1.960 121.726 119.800 -0.056 0.000 2.261 226 Q HA 0.185 4.555 4.340 0.051 0.000 0.252 226 Q C 1.382 177.407 176.000 0.042 0.000 0.915 226 Q CA -0.326 55.497 55.803 0.032 0.000 0.915 226 Q CB 0.984 29.751 28.738 0.048 0.000 1.204 226 Q HN 0.465 nan 8.270 nan 0.000 0.421 227 L N 1.108 122.365 121.223 0.057 0.000 2.079 227 L HA -0.256 4.114 4.340 0.051 0.000 0.210 227 L C 2.068 178.980 176.870 0.070 0.000 1.081 227 L CA 1.317 56.195 54.840 0.062 0.000 0.752 227 L CB -0.251 41.833 42.059 0.042 0.000 0.896 227 L HN 0.645 nan 8.230 nan 0.000 0.433 228 E N 0.766 121.003 120.200 0.060 0.000 2.085 228 E HA -0.236 4.145 4.350 0.051 0.000 0.194 228 E C 1.724 178.374 176.600 0.085 0.000 0.994 228 E CA 1.711 58.151 56.400 0.066 0.000 0.801 228 E CB -0.091 29.645 29.700 0.061 0.000 0.743 228 E HN 0.389 nan 8.360 nan 0.000 0.453 229 D N -0.587 119.865 120.400 0.086 0.000 2.144 229 D HA -0.100 4.571 4.640 0.051 0.000 0.200 229 D C 2.022 178.412 176.300 0.150 0.000 0.978 229 D CA 1.081 55.144 54.000 0.106 0.000 0.833 229 D CB -0.111 40.742 40.800 0.089 0.000 0.961 229 D HN 0.147 nan 8.370 nan 0.000 0.470 230 V N 0.746 120.751 119.914 0.150 0.000 2.358 230 V HA -0.190 3.961 4.120 0.051 0.000 0.246 230 V C 2.622 178.850 176.094 0.223 0.000 1.047 230 V CA 1.655 64.075 62.300 0.200 0.000 1.035 230 V CB -0.493 31.460 31.823 0.216 0.000 0.658 230 V HN 0.179 nan 8.190 nan 0.000 0.452 231 S N -0.927 114.874 115.700 0.168 0.000 2.368 231 S HA -0.245 4.256 4.470 0.051 0.000 0.225 231 S C 2.082 176.766 174.600 0.140 0.000 1.030 231 S CA 1.487 59.778 58.200 0.151 0.000 0.999 231 S CB -0.213 63.048 63.200 0.102 0.000 0.844 231 S HN 0.578 nan 8.310 nan 0.000 0.459 232 Q N -0.143 119.735 119.800 0.129 0.000 2.084 232 Q HA -0.085 4.285 4.340 0.051 0.000 0.202 232 Q C 1.870 177.931 176.000 0.100 0.000 0.978 232 Q CA 1.326 57.187 55.803 0.097 0.000 0.844 232 Q CB -0.724 28.067 28.738 0.089 0.000 0.898 232 Q HN 0.719 nan 8.270 nan 0.000 0.426 233 F N 1.302 121.262 119.950 0.017 0.000 2.095 233 F HA -0.204 4.354 4.527 0.052 0.000 0.298 233 F C 2.071 177.871 175.800 0.000 0.000 1.104 233 F CA 1.182 59.172 58.000 -0.017 0.000 1.232 233 F CB -0.276 38.710 39.000 -0.023 0.000 0.987 233 F HN -0.027 nan 8.300 nan 0.000 0.475 234 L N -0.098 121.228 121.223 0.171 0.000 2.042 234 L HA -0.275 4.096 4.340 0.051 0.000 0.210 234 L C 2.538 179.428 176.870 0.033 0.000 1.076 234 L CA 1.581 56.487 54.840 0.111 0.000 0.749 234 L CB -0.888 41.310 42.059 0.231 0.000 0.893 234 L HN 0.261 nan 8.230 nan 0.000 0.432 235 Q N -0.685 119.136 119.800 0.035 0.000 2.096 235 Q HA -0.199 4.172 4.340 0.051 0.000 0.204 235 Q C 2.128 178.095 176.000 -0.056 0.000 0.982 235 Q CA 2.131 57.939 55.803 0.008 0.000 0.850 235 Q CB -0.209 28.539 28.738 0.017 0.000 0.901 235 Q HN 0.489 nan 8.270 nan 0.000 0.422 236 T N -0.372 114.101 114.554 -0.134 0.000 2.951 236 T HA -0.104 4.276 4.350 0.051 0.000 0.268 236 T C 1.870 176.437 174.700 -0.222 0.000 1.073 236 T CA 0.889 62.876 62.100 -0.189 0.000 1.134 236 T CB -0.133 68.568 68.868 -0.278 0.000 0.884 236 T HN 0.373 nan 8.240 nan 0.000 0.479 237 C N 1.419 120.557 119.300 -0.270 0.000 2.522 237 C HA 0.104 4.594 4.460 0.051 0.000 0.280 237 C C 2.588 177.551 174.990 -0.045 0.000 1.303 237 C CA 1.104 60.003 59.018 -0.199 0.000 1.709 237 C CB -0.675 26.927 27.740 -0.231 0.000 2.071 237 C HN 0.752 nan 8.230 nan 0.000 0.492 238 T N -4.549 110.021 114.554 0.027 0.000 3.186 238 T HA 0.397 4.778 4.350 0.051 0.000 0.292 238 T C 1.141 175.898 174.700 0.095 0.000 0.915 238 T CA 1.033 63.196 62.100 0.105 0.000 0.902 238 T CB 0.087 69.101 68.868 0.244 0.000 1.192 238 T HN 0.892 nan 8.240 nan 0.000 0.563 239 G N 1.130 109.961 108.800 0.052 0.000 2.159 239 G HA2 -0.230 3.760 3.960 0.051 0.000 0.256 239 G HA3 -0.230 3.760 3.960 0.051 0.000 0.256 239 G C -0.126 174.759 174.900 -0.026 0.000 0.977 239 G CA -0.198 44.906 45.100 0.006 0.000 0.652 239 G HN 0.560 nan 8.290 nan 0.000 0.531 240 F N 1.622 121.567 119.950 -0.008 0.000 2.450 240 F HA 0.616 5.173 4.527 0.050 0.000 0.339 240 F C 1.294 177.082 175.800 -0.021 0.000 1.146 240 F CA 0.546 58.519 58.000 -0.045 0.000 1.267 240 F CB 0.717 39.663 39.000 -0.089 0.000 1.178 240 F HN 0.448 nan 8.300 nan 0.000 0.585 241 R N 3.330 123.891 120.500 0.101 0.000 2.836 241 R HA 0.789 5.160 4.340 0.051 0.000 0.269 241 R C -2.193 174.181 176.300 0.122 0.000 1.010 241 R CA -0.995 55.169 56.100 0.107 0.000 0.930 241 R CB 1.398 31.733 30.300 0.058 0.000 1.218 241 R HN 0.618 nan 8.270 nan 0.000 0.473 242 L N 1.235 122.516 121.223 0.097 0.000 2.334 242 L HA 0.683 5.054 4.340 0.051 0.000 0.270 242 L C -0.161 176.661 176.870 -0.080 0.000 1.018 242 L CA -1.246 53.637 54.840 0.071 0.000 0.811 242 L CB 1.784 43.914 42.059 0.120 0.000 1.271 242 L HN 0.763 nan 8.230 nan 0.000 0.443 243 R N 0.884 121.274 120.500 -0.184 0.000 2.651 243 R HA 0.573 4.944 4.340 0.051 0.000 0.278 243 R C -3.048 173.099 176.300 -0.254 0.000 1.010 243 R CA -1.888 54.001 56.100 -0.353 0.000 0.896 243 R CB 1.773 31.887 30.300 -0.311 0.000 1.211 243 R HN 0.218 nan 8.270 nan 0.000 0.456 244 P HA 0.013 nan 4.420 nan 0.000 0.271 244 P C -0.720 176.609 177.300 0.050 0.000 1.216 244 P CA -0.304 62.737 63.100 -0.098 0.000 0.771 244 P CB 1.559 33.197 31.700 -0.103 0.000 0.864 245 V N 2.972 122.954 119.914 0.115 0.000 2.604 245 V HA 0.472 4.623 4.120 0.051 0.000 0.305 245 V C 1.173 177.390 176.094 0.205 0.000 1.043 245 V CA -0.209 62.207 62.300 0.194 0.000 0.888 245 V CB 1.477 33.429 31.823 0.216 0.000 0.995 245 V HN 0.729 nan 8.190 nan 0.000 0.429 246 A N 5.152 128.103 122.820 0.218 0.000 1.827 246 A HA 0.309 4.659 4.320 0.051 0.000 0.215 246 A C 1.288 178.995 177.584 0.206 0.000 1.212 246 A CA 1.845 54.011 52.037 0.215 0.000 0.624 246 A CB -1.035 18.089 19.000 0.207 0.000 0.853 246 A HN 1.429 nan 8.150 nan 0.000 0.450 247 G N -2.526 106.367 108.800 0.156 0.000 3.259 247 G HA2 0.478 4.468 3.960 0.051 0.000 0.178 247 G HA3 0.478 4.468 3.960 0.051 0.000 0.178 247 G C -0.844 174.122 174.900 0.111 0.000 1.129 247 G CA -0.545 44.636 45.100 0.134 0.000 0.816 247 G HN 0.253 nan 8.290 nan 0.000 0.634 248 L N 1.763 123.033 121.223 0.080 0.000 2.369 248 L HA 0.380 4.751 4.340 0.051 0.000 0.279 248 L C 0.081 176.966 176.870 0.026 0.000 1.108 248 L CA 0.149 55.020 54.840 0.052 0.000 0.852 248 L CB 0.157 42.247 42.059 0.051 0.000 1.169 248 L HN 0.254 nan 8.230 nan 0.000 0.452 249 L N 2.988 124.211 121.223 0.001 0.000 2.399 249 L HA 0.259 4.630 4.340 0.051 0.000 0.266 249 L C 0.990 177.835 176.870 -0.041 0.000 1.114 249 L CA -0.379 54.432 54.840 -0.048 0.000 0.804 249 L CB 1.597 43.594 42.059 -0.104 0.000 1.146 249 L HN 0.718 nan 8.230 nan 0.000 0.451 250 S N 0.408 116.066 115.700 -0.071 0.000 2.584 250 S HA 0.041 4.542 4.470 0.051 0.000 0.270 250 S C 1.071 175.660 174.600 -0.017 0.000 1.346 250 S CA -0.462 57.717 58.200 -0.035 0.000 1.018 250 S CB 1.253 64.431 63.200 -0.036 0.000 0.899 250 S HN 0.610 nan 8.310 nan 0.000 0.542 251 S N 0.932 116.644 115.700 0.021 0.000 2.383 251 S HA -0.137 4.364 4.470 0.051 0.000 0.229 251 S C 1.944 176.578 174.600 0.056 0.000 1.030 251 S CA 1.261 59.497 58.200 0.060 0.000 1.002 251 S CB -0.544 62.696 63.200 0.067 0.000 0.829 251 S HN 0.779 nan 8.310 nan 0.000 0.467 252 R N 1.160 121.674 120.500 0.023 0.000 2.083 252 R HA -0.149 4.222 4.340 0.051 0.000 0.237 252 R C 1.324 177.578 176.300 -0.077 0.000 1.137 252 R CA 1.940 58.051 56.100 0.018 0.000 0.951 252 R CB -0.302 30.032 30.300 0.056 0.000 0.851 252 R HN 0.302 nan 8.270 nan 0.000 0.434 253 D N -0.324 119.904 120.400 -0.287 0.000 2.149 253 D HA -0.145 4.525 4.640 0.051 0.000 0.201 253 D C 1.586 177.558 176.300 -0.546 0.000 0.972 253 D CA 0.841 54.333 54.000 -0.846 0.000 0.835 253 D CB -0.351 39.478 40.800 -1.618 0.000 0.966 253 D HN 0.195 nan 8.370 nan 0.000 0.476 254 F N 1.677 121.410 119.950 -0.361 0.000 2.075 254 F HA -0.119 4.438 4.527 0.050 0.000 0.297 254 F C 2.120 177.901 175.800 -0.032 0.000 1.113 254 F CA 1.221 59.096 58.000 -0.208 0.000 1.218 254 F CB -0.322 38.558 39.000 -0.200 0.000 0.984 254 F HN -0.149 nan 8.300 nan 0.000 0.472 255 L N -0.215 120.935 121.223 -0.122 0.000 2.093 255 L HA -0.105 4.266 4.340 0.051 0.000 0.208 255 L C 2.810 179.664 176.870 -0.027 0.000 1.085 255 L CA 1.174 55.969 54.840 -0.075 0.000 0.755 255 L CB -1.700 40.391 42.059 0.054 0.000 0.904 255 L HN 0.345 nan 8.230 nan 0.000 0.435 256 G N 0.139 108.966 108.800 0.046 0.000 2.469 256 G HA2 -0.239 3.752 3.960 0.051 0.000 0.220 256 G HA3 -0.239 3.752 3.960 0.051 0.000 0.220 256 G C 1.595 176.671 174.900 0.293 0.000 1.136 256 G CA 0.834 46.050 45.100 0.194 0.000 0.759 256 G HN 0.494 nan 8.290 nan 0.000 0.562 257 G N 0.917 109.876 108.800 0.266 0.000 2.442 257 G HA2 -0.161 3.829 3.960 0.051 0.000 0.219 257 G HA3 -0.161 3.829 3.960 0.051 0.000 0.219 257 G C 1.772 176.754 174.900 0.136 0.000 1.141 257 G CA 0.747 46.006 45.100 0.265 0.000 0.763 257 G HN 0.450 nan 8.290 nan 0.000 0.554 258 L N 0.680 121.923 121.223 0.034 0.000 2.127 258 L HA -0.088 4.283 4.340 0.051 0.000 0.211 258 L C 3.348 180.158 176.870 -0.100 0.000 1.089 258 L CA 0.822 55.680 54.840 0.030 0.000 0.757 258 L CB -0.428 41.691 42.059 0.099 0.000 0.899 258 L HN 0.303 nan 8.230 nan 0.000 0.434 259 A N -0.060 122.690 122.820 -0.116 0.000 2.024 259 A HA -0.177 4.174 4.320 0.051 0.000 0.220 259 A C 1.677 178.718 177.584 -0.906 0.000 1.164 259 A CA 1.522 53.310 52.037 -0.416 0.000 0.643 259 A CB -0.622 18.125 19.000 -0.422 0.000 0.806 259 A HN 0.413 nan 8.150 nan 0.000 0.451 260 F N -1.316 118.290 119.950 -0.573 0.000 2.693 260 F HA 0.314 4.872 4.527 0.052 0.000 0.303 260 F C 0.906 176.321 175.800 -0.642 0.000 1.097 260 F CA -0.087 57.461 58.000 -0.754 0.000 1.330 260 F CB -0.018 38.741 39.000 -0.401 0.000 1.067 260 F HN 0.096 nan 8.300 nan 0.000 0.565 261 R N 0.161 120.299 120.500 -0.602 0.000 3.422 261 R HA -0.128 4.243 4.340 0.051 0.000 0.267 261 R C -1.219 174.506 176.300 -0.958 0.000 1.074 261 R CA 0.139 55.493 56.100 -1.244 0.000 0.718 261 R CB -2.228 27.349 30.300 -1.205 0.000 1.157 261 R HN 0.061 nan 8.270 nan 0.000 0.440 262 V N 1.573 121.264 119.914 -0.371 0.000 2.409 262 V HA 0.379 4.529 4.120 0.051 0.000 0.291 262 V C -0.248 175.871 176.094 0.041 0.000 1.020 262 V CA -0.618 61.598 62.300 -0.140 0.000 0.848 262 V CB 1.467 33.206 31.823 -0.140 0.000 0.990 262 V HN 0.197 nan 8.190 nan 0.000 0.430 263 F N 4.836 124.756 119.950 -0.050 0.000 2.361 263 F HA 0.552 5.109 4.527 0.051 0.000 0.364 263 F C 0.415 176.223 175.800 0.014 0.000 1.120 263 F CA -0.680 57.299 58.000 -0.035 0.000 1.102 263 F CB 0.463 39.357 39.000 -0.176 0.000 1.183 263 F HN 0.580 nan 8.300 nan 0.000 0.476 264 H N 4.882 123.664 119.070 -0.480 0.000 2.899 264 H HA 0.282 4.868 4.556 0.050 0.000 0.303 264 H C -0.343 174.600 175.328 -0.642 0.000 1.042 264 H CA 0.383 56.238 56.048 -0.322 0.000 1.479 264 H CB 0.624 30.346 29.762 -0.066 0.000 1.493 264 H HN 0.688 nan 8.280 nan 0.000 0.534 265 C N 4.423 123.624 119.300 -0.164 0.000 2.408 265 C HA 0.445 4.936 4.460 0.051 0.000 0.321 265 C C 0.426 175.411 174.990 -0.009 0.000 1.245 265 C CA -0.565 58.419 59.018 -0.056 0.000 1.523 265 C CB -0.153 27.655 27.740 0.114 0.000 2.178 265 C HN 1.004 nan 8.230 nan 0.000 0.488 266 T N 2.350 116.884 114.554 -0.032 0.000 2.913 266 T HA 0.218 4.599 4.350 0.051 0.000 0.297 266 T C 0.384 174.926 174.700 -0.263 0.000 1.029 266 T CA -0.028 61.945 62.100 -0.211 0.000 1.104 266 T CB 1.319 69.862 68.868 -0.541 0.000 0.964 266 T HN 0.893 nan 8.240 nan 0.000 0.532 267 Q N 0.760 120.363 119.800 -0.329 0.000 2.280 267 Q HA 0.151 4.522 4.340 0.051 0.000 0.228 267 Q C -0.376 175.207 176.000 -0.694 0.000 0.857 267 Q CA -0.519 55.108 55.803 -0.292 0.000 0.939 267 Q CB 0.319 29.029 28.738 -0.048 0.000 1.114 267 Q HN 0.876 nan 8.270 nan 0.000 0.514 268 Y N -0.751 119.137 120.300 -0.686 0.000 2.295 268 Y HA 0.517 5.096 4.550 0.048 0.000 0.331 268 Y C -0.333 175.439 175.900 -0.214 0.000 1.311 268 Y CA -1.404 56.187 58.100 -0.848 0.000 1.430 268 Y CB 0.412 38.598 38.460 -0.458 0.000 1.339 268 Y HN -0.019 nan 8.280 nan 0.000 0.552 269 I N 2.086 122.787 120.570 0.218 0.000 2.693 269 I HA 0.411 4.612 4.170 0.051 0.000 0.303 269 I C -0.067 176.366 176.117 0.527 0.000 1.025 269 I CA -1.554 59.917 61.300 0.285 0.000 1.086 269 I CB 1.437 39.564 38.000 0.211 0.000 1.268 269 I HN 0.942 nan 8.210 nan 0.000 0.440 270 R N 4.930 125.677 120.500 0.411 0.000 2.811 270 R HA 0.053 4.424 4.340 0.051 0.000 0.265 270 R C -0.131 176.359 176.300 0.318 0.000 1.026 270 R CA -0.307 56.026 56.100 0.388 0.000 1.142 270 R CB 0.094 30.520 30.300 0.209 0.000 1.027 270 R HN 0.651 nan 8.270 nan 0.000 0.465 271 H N 0.544 119.617 119.070 0.005 0.000 2.848 271 H HA -0.012 4.567 4.556 0.039 0.000 0.341 271 H C 1.075 176.389 175.328 -0.024 0.000 1.060 271 H CA 0.944 56.844 56.048 -0.247 0.000 1.444 271 H CB 1.203 30.670 29.762 -0.491 0.000 1.446 271 H HN 0.879 nan 8.280 nan 0.000 0.583 272 G N 2.629 111.151 108.800 -0.465 0.000 2.498 272 G HA2 -0.273 3.717 3.960 0.051 0.000 0.219 272 G HA3 -0.273 3.717 3.960 0.051 0.000 0.219 272 G C 1.653 176.485 174.900 -0.113 0.000 1.119 272 G CA 0.722 45.693 45.100 -0.215 0.000 0.766 272 G HN 0.656 nan 8.290 nan 0.000 0.552 273 S N -0.326 115.344 115.700 -0.050 0.000 2.447 273 S HA 0.049 4.550 4.470 0.051 0.000 0.233 273 S C 1.105 175.772 174.600 0.113 0.000 1.006 273 S CA 0.729 59.010 58.200 0.134 0.000 0.957 273 S CB 0.075 63.464 63.200 0.315 0.000 0.773 273 S HN 0.322 nan 8.310 nan 0.000 0.507 274 K N 1.676 122.156 120.400 0.133 0.000 2.827 274 K HA 0.281 4.632 4.320 0.051 0.000 0.186 274 K C -2.458 174.216 176.600 0.123 0.000 1.093 274 K CA -1.714 54.650 56.287 0.128 0.000 0.993 274 K CB 1.868 34.484 32.500 0.193 0.000 1.199 274 K HN 0.118 nan 8.250 nan 0.000 0.598 275 P HA -0.158 nan 4.420 nan 0.000 0.219 275 P C 0.695 178.026 177.300 0.051 0.000 1.146 275 P CA 1.160 64.289 63.100 0.049 0.000 0.808 275 P CB 0.211 31.918 31.700 0.011 0.000 0.779 276 M N -2.187 117.454 119.600 0.068 0.000 2.453 276 M HA 0.185 4.696 4.480 0.051 0.000 0.239 276 M C 0.008 176.411 176.300 0.172 0.000 1.151 276 M CA -0.353 54.991 55.300 0.074 0.000 0.989 276 M CB -0.711 31.902 32.600 0.022 0.000 1.548 276 M HN -0.075 nan 8.290 nan 0.000 0.479 277 Y N -0.393 119.930 120.300 0.038 0.000 2.421 277 Y HA 0.555 5.135 4.550 0.049 0.000 0.339 277 Y C -1.043 174.885 175.900 0.047 0.000 0.996 277 Y CA -0.885 57.242 58.100 0.045 0.000 1.046 277 Y CB 1.754 40.228 38.460 0.022 0.000 1.226 277 Y HN -0.041 nan 8.280 nan 0.000 0.445 278 T N 7.661 121.744 114.554 -0.786 0.000 3.032 278 T HA 0.392 4.772 4.350 0.051 0.000 0.312 278 T C -2.641 171.594 174.700 -0.775 0.000 1.078 278 T CA -1.575 60.127 62.100 -0.664 0.000 1.028 278 T CB 1.656 70.418 68.868 -0.176 0.000 1.091 278 T HN 0.573 nan 8.240 nan 0.000 0.457 279 P HA 0.229 nan 4.420 nan 0.000 0.257 279 P C -0.226 177.051 177.300 -0.039 0.000 1.325 279 P CA 0.114 63.066 63.100 -0.247 0.000 0.850 279 P CB 0.062 31.702 31.700 -0.100 0.000 1.324 280 E N -0.639 119.550 120.200 -0.019 0.000 2.429 280 E HA 0.466 4.846 4.350 0.051 0.000 0.280 280 E C -3.233 173.408 176.600 0.067 0.000 1.068 280 E CA -2.438 54.015 56.400 0.089 0.000 0.837 280 E CB 0.481 30.308 29.700 0.212 0.000 1.357 280 E HN -0.225 nan 8.360 nan 0.000 0.455 281 P HA 0.133 nan 4.420 nan 0.000 0.275 281 P C -1.111 176.271 177.300 0.136 0.000 1.228 281 P CA 0.301 63.438 63.100 0.063 0.000 0.786 281 P CB 0.770 32.572 31.700 0.169 0.000 0.927 282 D N 0.998 121.464 120.400 0.110 0.000 2.744 282 D HA 0.109 4.779 4.640 0.051 0.000 0.304 282 D C 0.831 177.122 176.300 -0.015 0.000 1.179 282 D CA -0.768 53.189 54.000 -0.072 0.000 1.024 282 D CB 0.721 41.614 40.800 0.156 0.000 1.453 282 D HN 0.226 nan 8.370 nan 0.000 0.529 283 I N 0.329 120.842 120.570 -0.096 0.000 2.361 283 I HA -0.205 3.996 4.170 0.051 0.000 0.251 283 I C 1.900 178.124 176.117 0.179 0.000 1.133 283 I CA 1.090 62.386 61.300 -0.006 0.000 1.413 283 I CB 0.061 37.991 38.000 -0.118 0.000 1.073 283 I HN 0.413 nan 8.210 nan 0.000 0.424 284 C N -0.002 119.450 119.300 0.254 0.000 2.432 284 C HA -0.203 4.288 4.460 0.051 0.000 0.277 284 C C 2.690 177.841 174.990 0.267 0.000 1.249 284 C CA 1.357 60.569 59.018 0.324 0.000 1.725 284 C CB -1.629 26.234 27.740 0.206 0.000 2.028 284 C HN 0.657 nan 8.230 nan 0.000 0.477 285 H N 1.499 120.660 119.070 0.153 0.000 2.353 285 H HA -0.105 4.481 4.556 0.050 0.000 0.300 285 H C 2.167 177.637 175.328 0.236 0.000 1.090 285 H CA 1.999 58.134 56.048 0.145 0.000 1.327 285 H CB -0.114 29.727 29.762 0.130 0.000 1.383 285 H HN 0.408 nan 8.280 nan 0.000 0.508 286 E N 0.611 120.957 120.200 0.243 0.000 2.051 286 E HA -0.135 4.246 4.350 0.051 0.000 0.192 286 E C 2.601 179.352 176.600 0.250 0.000 0.991 286 E CA 1.160 57.751 56.400 0.317 0.000 0.799 286 E CB -0.359 29.557 29.700 0.360 0.000 0.748 286 E HN 0.539 nan 8.360 nan 0.000 0.449 287 L N 0.218 121.592 121.223 0.251 0.000 2.072 287 L HA -0.067 4.304 4.340 0.051 0.000 0.205 287 L C 2.575 179.695 176.870 0.416 0.000 1.079 287 L CA 0.759 55.787 54.840 0.312 0.000 0.752 287 L CB -0.340 41.806 42.059 0.145 0.000 0.906 287 L HN 0.060 nan 8.230 nan 0.000 0.436 288 L N -1.038 120.391 121.223 0.344 0.000 2.307 288 L HA 0.071 4.442 4.340 0.051 0.000 0.211 288 L C 2.425 179.421 176.870 0.210 0.000 1.099 288 L CA 0.754 55.820 54.840 0.377 0.000 0.816 288 L CB -0.593 41.657 42.059 0.319 0.000 0.952 288 L HN 0.233 nan 8.230 nan 0.000 0.455 289 G N -1.459 107.334 108.800 -0.011 0.000 2.524 289 G HA2 -0.094 3.897 3.960 0.051 0.000 0.210 289 G HA3 -0.094 3.897 3.960 0.051 0.000 0.210 289 G C 1.408 176.060 174.900 -0.413 0.000 1.187 289 G CA 0.006 44.934 45.100 -0.287 0.000 0.825 289 G HN 0.224 nan 8.290 nan 0.000 0.558 290 H N -0.144 118.732 119.070 -0.324 0.000 2.344 290 H HA 0.095 4.681 4.556 0.050 0.000 0.307 290 H C 2.931 177.971 175.328 -0.480 0.000 1.057 290 H CA 0.974 56.724 56.048 -0.496 0.000 1.373 290 H CB -0.307 29.158 29.762 -0.494 0.000 1.421 290 H HN 0.077 nan 8.280 nan 0.000 0.532 291 V N 1.868 121.785 119.914 0.005 0.000 2.278 291 V HA -0.222 3.928 4.120 0.051 0.000 0.251 291 V C -0.580 175.454 176.094 -0.100 0.000 1.062 291 V CA 2.242 64.582 62.300 0.067 0.000 1.038 291 V CB -1.349 30.601 31.823 0.211 0.000 0.646 291 V HN 0.345 nan 8.190 nan 0.000 0.447 292 P HA -0.107 nan 4.420 nan 0.000 0.218 292 P C 1.846 178.922 177.300 -0.373 0.000 1.149 292 P CA 1.092 63.956 63.100 -0.393 0.000 0.817 292 P CB -0.011 31.195 31.700 -0.823 0.000 0.785 293 L N -2.277 118.617 121.223 -0.550 0.000 2.109 293 L HA -0.038 4.332 4.340 0.051 0.000 0.207 293 L C 1.926 178.446 176.870 -0.584 0.000 1.086 293 L CA 1.639 55.980 54.840 -0.832 0.000 0.760 293 L CB -1.578 39.493 42.059 -1.647 0.000 0.910 293 L HN -0.010 nan 8.230 nan 0.000 0.437 294 F N 0.106 119.839 119.950 -0.362 0.000 2.583 294 F HA -0.085 4.472 4.527 0.050 0.000 0.297 294 F C 2.473 178.207 175.800 -0.111 0.000 1.131 294 F CA 0.466 58.286 58.000 -0.300 0.000 1.467 294 F CB -0.912 37.725 39.000 -0.604 0.000 1.097 294 F HN 0.021 nan 8.300 nan 0.000 0.586 295 S N -1.571 114.169 115.700 0.068 0.000 2.528 295 S HA -0.065 4.435 4.470 0.051 0.000 0.219 295 S C 0.440 175.094 174.600 0.089 0.000 0.985 295 S CA -0.013 58.239 58.200 0.087 0.000 0.914 295 S CB -0.318 62.935 63.200 0.088 0.000 0.776 295 S HN 0.313 nan 8.310 nan 0.000 0.526 296 D N 0.765 121.222 120.400 0.094 0.000 2.225 296 D HA 0.253 4.923 4.640 0.051 0.000 0.248 296 D C 1.066 177.479 176.300 0.188 0.000 1.096 296 D CA -0.472 53.611 54.000 0.138 0.000 0.863 296 D CB 0.791 41.679 40.800 0.147 0.000 1.156 296 D HN -0.122 nan 8.370 nan 0.000 0.450 297 R N 2.145 122.742 120.500 0.161 0.000 2.073 297 R HA -0.135 4.236 4.340 0.051 0.000 0.234 297 R C 1.533 177.939 176.300 0.177 0.000 1.134 297 R CA 1.576 57.771 56.100 0.158 0.000 0.952 297 R CB -0.077 30.289 30.300 0.111 0.000 0.850 297 R HN 0.459 nan 8.270 nan 0.000 0.433 298 S N 0.263 116.079 115.700 0.194 0.000 2.368 298 S HA -0.151 4.350 4.470 0.051 0.000 0.225 298 S C 1.448 176.174 174.600 0.210 0.000 1.030 298 S CA 1.280 59.607 58.200 0.212 0.000 0.999 298 S CB -0.387 62.970 63.200 0.262 0.000 0.844 298 S HN 0.382 nan 8.310 nan 0.000 0.459 299 F N 2.537 122.496 119.950 0.014 0.000 2.171 299 F HA -0.088 4.470 4.527 0.051 0.000 0.300 299 F C 2.280 178.108 175.800 0.046 0.000 1.090 299 F CA 0.891 58.745 58.000 -0.244 0.000 1.293 299 F CB -0.615 38.031 39.000 -0.591 0.000 1.013 299 F HN 0.173 nan 8.300 nan 0.000 0.486 300 A N -0.024 122.924 122.820 0.213 0.000 1.877 300 A HA -0.240 4.111 4.320 0.051 0.000 0.216 300 A C 2.134 179.863 177.584 0.241 0.000 1.186 300 A CA 1.888 54.131 52.037 0.343 0.000 0.620 300 A CB -0.865 18.402 19.000 0.444 0.000 0.822 300 A HN 0.577 nan 8.150 nan 0.000 0.443 301 Q N -1.764 118.132 119.800 0.160 0.000 2.084 301 Q HA -0.152 4.219 4.340 0.051 0.000 0.202 301 Q C 1.944 177.994 176.000 0.083 0.000 0.978 301 Q CA 1.582 57.452 55.803 0.112 0.000 0.844 301 Q CB -0.364 28.442 28.738 0.114 0.000 0.898 301 Q HN 0.743 nan 8.270 nan 0.000 0.426 302 F N 1.436 121.329 119.950 -0.096 0.000 2.065 302 F HA -0.257 4.300 4.527 0.051 0.000 0.298 302 F C 2.175 177.877 175.800 -0.163 0.000 1.112 302 F CA 1.813 59.719 58.000 -0.156 0.000 1.212 302 F CB -0.554 38.275 39.000 -0.285 0.000 0.975 302 F HN -0.112 nan 8.300 nan 0.000 0.476 303 S N -0.012 115.325 115.700 -0.604 0.000 2.370 303 S HA -0.313 4.188 4.470 0.051 0.000 0.226 303 S C 2.008 176.523 174.600 -0.141 0.000 1.033 303 S CA 1.487 59.416 58.200 -0.452 0.000 1.011 303 S CB -0.638 62.566 63.200 0.007 0.000 0.852 303 S HN 0.651 nan 8.310 nan 0.000 0.457 304 Q N 0.677 120.463 119.800 -0.023 0.000 2.124 304 Q HA -0.196 4.174 4.340 0.051 0.000 0.202 304 Q C 2.011 177.957 176.000 -0.090 0.000 0.977 304 Q CA 1.442 57.215 55.803 -0.050 0.000 0.850 304 Q CB -0.108 28.592 28.738 -0.064 0.000 0.901 304 Q HN 0.380 nan 8.270 nan 0.000 0.429 305 E N 0.525 120.675 120.200 -0.082 0.000 2.110 305 E HA -0.148 4.232 4.350 0.051 0.000 0.193 305 E C 1.697 178.268 176.600 -0.047 0.000 0.988 305 E CA 1.217 57.591 56.400 -0.043 0.000 0.804 305 E CB -0.185 29.524 29.700 0.015 0.000 0.745 305 E HN 0.497 nan 8.360 nan 0.000 0.458 306 I N -0.423 120.079 120.570 -0.113 0.000 2.179 306 I HA -0.194 4.006 4.170 0.051 0.000 0.242 306 I C 2.347 178.467 176.117 0.005 0.000 1.088 306 I CA 1.249 62.524 61.300 -0.041 0.000 1.357 306 I CB -0.625 37.330 38.000 -0.074 0.000 1.051 306 I HN 0.248 nan 8.210 nan 0.000 0.409 307 G N 0.951 109.740 108.800 -0.018 0.000 2.442 307 G HA2 -0.200 3.790 3.960 0.051 0.000 0.219 307 G HA3 -0.200 3.790 3.960 0.051 0.000 0.219 307 G C 1.725 176.588 174.900 -0.061 0.000 1.141 307 G CA 0.541 45.627 45.100 -0.023 0.000 0.763 307 G HN 0.265 nan 8.290 nan 0.000 0.554 308 L N 0.557 121.726 121.223 -0.091 0.000 2.093 308 L HA 0.020 4.391 4.340 0.051 0.000 0.208 308 L C 3.347 180.171 176.870 -0.075 0.000 1.085 308 L CA 0.868 55.642 54.840 -0.110 0.000 0.755 308 L CB -0.281 41.718 42.059 -0.100 0.000 0.904 308 L HN 0.292 nan 8.230 nan 0.000 0.435 309 A N -0.214 122.591 122.820 -0.024 0.000 2.019 309 A HA -0.200 4.151 4.320 0.051 0.000 0.219 309 A C 2.502 180.081 177.584 -0.007 0.000 1.164 309 A CA 1.808 53.847 52.037 0.003 0.000 0.644 309 A CB -0.556 18.502 19.000 0.097 0.000 0.805 309 A HN 0.513 nan 8.150 nan 0.000 0.449 310 S N -0.355 115.346 115.700 0.001 0.000 2.461 310 S HA 0.129 4.629 4.470 0.051 0.000 0.228 310 S C 0.695 175.260 174.600 -0.060 0.000 1.005 310 S CA -0.138 58.070 58.200 0.014 0.000 0.942 310 S CB -0.728 62.499 63.200 0.046 0.000 0.776 310 S HN 0.385 nan 8.310 nan 0.000 0.514 311 L N 2.519 123.642 121.223 -0.167 0.000 2.562 311 L HA 0.314 4.684 4.340 0.051 0.000 0.271 311 L C 1.602 178.189 176.870 -0.471 0.000 1.167 311 L CA 0.520 55.109 54.840 -0.419 0.000 0.917 311 L CB -0.539 41.118 42.059 -0.669 0.000 1.187 311 L HN 0.540 nan 8.230 nan 0.000 0.482 312 G N 2.434 111.071 108.800 -0.271 0.000 2.166 312 G HA2 -0.284 3.707 3.960 0.051 0.000 0.260 312 G HA3 -0.284 3.707 3.960 0.051 0.000 0.260 312 G C 0.444 175.362 174.900 0.030 0.000 0.986 312 G CA 0.162 45.314 45.100 0.086 0.000 0.683 312 G HN 0.948 nan 8.290 nan 0.000 0.527 313 A N 0.207 123.014 122.820 -0.021 0.000 2.371 313 A HA 0.704 5.055 4.320 0.051 0.000 0.257 313 A C -1.356 176.280 177.584 0.087 0.000 1.089 313 A CA -0.857 51.169 52.037 -0.018 0.000 0.794 313 A CB 0.451 19.463 19.000 0.021 0.000 1.029 313 A HN 0.197 nan 8.150 nan 0.000 0.488 314 P HA 0.078 nan 4.420 nan 0.000 0.269 314 P C 0.058 177.484 177.300 0.210 0.000 1.215 314 P CA -0.245 62.964 63.100 0.181 0.000 0.780 314 P CB 0.552 32.396 31.700 0.239 0.000 0.898 315 D N 1.836 122.326 120.400 0.149 0.000 2.133 315 D HA -0.205 4.466 4.640 0.051 0.000 0.195 315 D C 1.649 178.005 176.300 0.093 0.000 0.997 315 D CA 1.395 55.464 54.000 0.116 0.000 0.840 315 D CB -0.204 40.648 40.800 0.086 0.000 0.947 315 D HN 0.587 nan 8.370 nan 0.000 0.452 316 E N 0.369 120.605 120.200 0.059 0.000 2.204 316 E HA -0.207 4.174 4.350 0.051 0.000 0.195 316 E C 1.792 178.295 176.600 -0.161 0.000 0.990 316 E CA 0.873 57.236 56.400 -0.062 0.000 0.821 316 E CB -0.789 28.831 29.700 -0.132 0.000 0.750 316 E HN 0.455 nan 8.360 nan 0.000 0.477 317 Y N 0.718 121.068 120.300 0.083 0.000 2.420 317 Y HA 0.030 4.610 4.550 0.051 0.000 0.292 317 Y C 2.418 178.403 175.900 0.141 0.000 1.119 317 Y CA 0.226 58.399 58.100 0.121 0.000 1.229 317 Y CB 0.016 38.528 38.460 0.086 0.000 1.026 317 Y HN -0.039 nan 8.280 nan 0.000 0.554 318 I N 0.297 121.006 120.570 0.231 0.000 2.208 318 I HA -0.267 3.934 4.170 0.051 0.000 0.245 318 I C 2.463 178.673 176.117 0.154 0.000 1.097 318 I CA 1.532 62.938 61.300 0.177 0.000 1.363 318 I CB -0.917 37.163 38.000 0.133 0.000 1.051 318 I HN 0.325 nan 8.210 nan 0.000 0.413 319 E N 1.379 121.648 120.200 0.115 0.000 2.110 319 E HA -0.218 4.163 4.350 0.051 0.000 0.193 319 E C 2.092 178.772 176.600 0.134 0.000 0.988 319 E CA 1.149 57.610 56.400 0.102 0.000 0.804 319 E CB 0.146 29.877 29.700 0.052 0.000 0.745 319 E HN 0.470 nan 8.360 nan 0.000 0.458 320 K N 0.064 120.544 120.400 0.133 0.000 2.057 320 K HA -0.075 4.276 4.320 0.051 0.000 0.206 320 K C 2.404 179.112 176.600 0.179 0.000 1.050 320 K CA 0.994 57.379 56.287 0.163 0.000 0.935 320 K CB -0.111 32.530 32.500 0.234 0.000 0.715 320 K HN 0.132 nan 8.250 nan 0.000 0.439 321 L N 0.444 121.804 121.223 0.228 0.000 2.093 321 L HA -0.150 4.221 4.340 0.051 0.000 0.208 321 L C 2.532 179.551 176.870 0.249 0.000 1.085 321 L CA 0.954 55.923 54.840 0.216 0.000 0.755 321 L CB -0.492 41.707 42.059 0.233 0.000 0.904 321 L HN 0.202 nan 8.230 nan 0.000 0.435 322 A N -0.519 122.442 122.820 0.235 0.000 1.930 322 A HA -0.176 4.174 4.320 0.051 0.000 0.217 322 A C 2.364 180.165 177.584 0.361 0.000 1.175 322 A CA 2.219 54.413 52.037 0.261 0.000 0.627 322 A CB -0.790 18.324 19.000 0.190 0.000 0.815 322 A HN 0.364 nan 8.150 nan 0.000 0.443 323 T N 0.149 114.897 114.554 0.324 0.000 2.821 323 T HA -0.032 4.349 4.350 0.051 0.000 0.267 323 T C 1.775 176.734 174.700 0.433 0.000 1.046 323 T CA 1.361 63.697 62.100 0.393 0.000 1.139 323 T CB -0.349 68.754 68.868 0.391 0.000 0.871 323 T HN 0.412 nan 8.240 nan 0.000 0.454 324 I N 0.112 120.870 120.570 0.314 0.000 2.226 324 I HA -0.179 4.022 4.170 0.051 0.000 0.245 324 I C 2.235 178.579 176.117 0.378 0.000 1.100 324 I CA 1.370 62.833 61.300 0.272 0.000 1.374 324 I CB -0.339 37.712 38.000 0.085 0.000 1.057 324 I HN 0.233 nan 8.210 nan 0.000 0.413 325 Y N 0.826 121.281 120.300 0.257 0.000 2.165 325 Y HA -0.329 4.252 4.550 0.050 0.000 0.286 325 Y C 2.404 178.472 175.900 0.279 0.000 1.155 325 Y CA 1.713 59.977 58.100 0.273 0.000 1.164 325 Y CB -0.483 38.150 38.460 0.289 0.000 0.978 325 Y HN 0.304 nan 8.280 nan 0.000 0.513 326 W N 0.166 121.608 121.300 0.237 0.000 2.358 326 W HA -0.270 4.420 4.660 0.050 0.000 0.303 326 W C 0.905 177.329 176.519 -0.159 0.000 1.208 326 W CA 1.702 59.006 57.345 -0.069 0.000 1.274 326 W CB -0.760 28.379 29.460 -0.536 0.000 1.138 326 W HN 0.169 nan 8.180 nan 0.000 0.515 327 F N 1.002 121.143 119.950 0.318 0.000 2.811 327 F HA -0.040 4.519 4.527 0.053 0.000 0.301 327 F C 2.170 178.088 175.800 0.196 0.000 1.151 327 F CA 1.632 59.809 58.000 0.294 0.000 1.412 327 F CB -0.489 38.739 39.000 0.380 0.000 1.113 327 F HN -0.165 nan 8.300 nan 0.000 0.579 328 T N -5.308 109.396 114.554 0.250 0.000 3.463 328 T HA 0.070 4.451 4.350 0.051 0.000 0.203 328 T C 1.782 176.535 174.700 0.087 0.000 0.955 328 T CA 0.625 62.908 62.100 0.306 0.000 1.230 328 T CB -0.727 68.504 68.868 0.605 0.000 1.392 328 T HN -0.194 nan 8.240 nan 0.000 0.361 329 V N 2.503 122.457 119.914 0.067 0.000 2.380 329 V HA -0.138 4.013 4.120 0.051 0.000 0.251 329 V C 2.848 178.690 176.094 -0.420 0.000 1.063 329 V CA 2.199 64.435 62.300 -0.106 0.000 1.055 329 V CB -0.756 30.748 31.823 -0.531 0.000 0.657 329 V HN 0.516 nan 8.190 nan 0.000 0.455 330 E N -1.244 118.611 120.200 -0.576 0.000 2.127 330 E HA 0.073 4.454 4.350 0.051 0.000 0.191 330 E C 1.280 177.119 176.600 -1.268 0.000 0.964 330 E CA 0.887 56.785 56.400 -0.837 0.000 0.832 330 E CB 0.132 29.324 29.700 -0.847 0.000 0.790 330 E HN 0.656 nan 8.360 nan 0.000 0.465 331 F N 0.246 119.850 119.950 -0.577 0.000 2.764 331 F HA 0.336 4.893 4.527 0.050 0.000 0.310 331 F C 0.915 176.563 175.800 -0.253 0.000 1.124 331 F CA -0.457 57.310 58.000 -0.388 0.000 1.252 331 F CB 0.931 39.736 39.000 -0.325 0.000 1.010 331 F HN -0.177 nan 8.300 nan 0.000 0.518 332 G N 1.127 109.645 108.800 -0.470 0.000 2.467 332 G HA2 0.443 4.434 3.960 0.051 0.000 0.257 332 G HA3 0.443 4.434 3.960 0.051 0.000 0.257 332 G C -0.831 173.641 174.900 -0.714 0.000 1.227 332 G CA -0.088 44.648 45.100 -0.607 0.000 0.835 332 G HN -0.027 nan 8.290 nan 0.000 0.556 333 L N 0.893 122.026 121.223 -0.150 0.000 2.334 333 L HA 0.657 5.027 4.340 0.051 0.000 0.273 333 L C 0.458 177.510 176.870 0.303 0.000 1.013 333 L CA -1.183 53.657 54.840 0.000 0.000 0.816 333 L CB 1.482 43.518 42.059 -0.038 0.000 1.278 333 L HN 0.829 nan 8.230 nan 0.000 0.431 334 C N 0.820 120.270 119.300 0.250 0.000 2.712 334 C HA 0.620 5.111 4.460 0.051 0.000 0.308 334 C C -0.224 174.752 174.990 -0.023 0.000 1.201 334 C CA -1.429 57.657 59.018 0.114 0.000 1.554 334 C CB 1.607 29.324 27.740 -0.039 0.000 2.117 334 C HN 0.853 nan 8.230 nan 0.000 0.480 335 K N 1.650 122.006 120.400 -0.074 0.000 2.298 335 K HA 0.349 4.700 4.320 0.051 0.000 0.280 335 K C -0.500 176.027 176.600 -0.121 0.000 1.032 335 K CA 0.367 56.604 56.287 -0.084 0.000 0.958 335 K CB 0.597 33.050 32.500 -0.077 0.000 0.978 335 K HN 0.880 nan 8.250 nan 0.000 0.472 336 Q N 3.098 122.838 119.800 -0.100 0.000 2.374 336 Q HA 0.272 4.642 4.340 0.051 0.000 0.250 336 Q C -0.147 175.798 176.000 -0.091 0.000 0.918 336 Q CA 0.078 55.817 55.803 -0.106 0.000 0.778 336 Q CB 1.272 29.962 28.738 -0.079 0.000 1.328 336 Q HN 0.909 nan 8.270 nan 0.000 0.445 337 G N 3.696 112.437 108.800 -0.099 0.000 2.556 337 G HA2 -0.312 3.678 3.960 0.051 0.000 0.283 337 G HA3 -0.312 3.678 3.960 0.051 0.000 0.283 337 G C -0.028 174.829 174.900 -0.072 0.000 1.177 337 G CA 0.426 45.474 45.100 -0.086 0.000 0.978 337 G HN 0.717 nan 8.290 nan 0.000 0.554 338 D N 0.896 121.258 120.400 -0.063 0.000 2.388 338 D HA 0.438 5.108 4.640 0.051 0.000 0.221 338 D C 0.884 177.149 176.300 -0.060 0.000 1.133 338 D CA 0.915 54.880 54.000 -0.057 0.000 0.831 338 D CB 0.773 41.543 40.800 -0.050 0.000 0.962 338 D HN 0.379 nan 8.370 nan 0.000 0.502 339 S N -0.182 115.479 115.700 -0.066 0.000 2.767 339 S HA 0.627 5.127 4.470 0.051 0.000 0.300 339 S C -0.768 173.788 174.600 -0.073 0.000 1.123 339 S CA -0.626 57.531 58.200 -0.072 0.000 0.992 339 S CB 1.063 64.218 63.200 -0.076 0.000 1.138 339 S HN -0.115 nan 8.310 nan 0.000 0.550 340 I N 2.383 122.903 120.570 -0.084 0.000 2.545 340 I HA 0.579 4.780 4.170 0.051 0.000 0.292 340 I C -0.477 175.583 176.117 -0.095 0.000 1.040 340 I CA -0.727 60.526 61.300 -0.079 0.000 1.068 340 I CB 1.774 39.723 38.000 -0.084 0.000 1.251 340 I HN 0.568 nan 8.210 nan 0.000 0.424 341 K N 3.194 123.554 120.400 -0.067 0.000 2.482 341 K HA 0.768 5.119 4.320 0.051 0.000 0.257 341 K C -0.866 175.709 176.600 -0.041 0.000 0.969 341 K CA -0.769 55.478 56.287 -0.067 0.000 0.842 341 K CB 2.792 35.274 32.500 -0.030 0.000 1.359 341 K HN 0.656 nan 8.250 nan 0.000 0.441 342 A N 1.077 123.844 122.820 -0.088 0.000 2.327 342 A HA 0.494 4.845 4.320 0.051 0.000 0.283 342 A C -0.188 177.365 177.584 -0.050 0.000 1.127 342 A CA -0.118 51.832 52.037 -0.144 0.000 0.810 342 A CB -0.088 18.771 19.000 -0.235 0.000 1.066 342 A HN 0.857 nan 8.150 nan 0.000 0.492 343 Y N 0.439 120.661 120.300 -0.130 0.000 2.540 343 Y HA 0.465 5.046 4.550 0.051 0.000 0.257 343 Y C 0.819 176.567 175.900 -0.254 0.000 1.090 343 Y CA -0.340 57.686 58.100 -0.122 0.000 1.242 343 Y CB -0.457 38.083 38.460 0.132 0.000 1.325 343 Y HN 0.648 nan 8.280 nan 0.000 0.544 344 G N 1.364 109.734 108.800 -0.717 0.000 2.378 344 G HA2 0.377 4.368 3.960 0.051 0.000 0.255 344 G HA3 0.377 4.368 3.960 0.051 0.000 0.255 344 G C 0.882 175.387 174.900 -0.659 0.000 1.270 344 G CA 0.097 44.756 45.100 -0.735 0.000 0.876 344 G HN 0.611 nan 8.290 nan 0.000 0.521 345 A N 2.589 124.973 122.820 -0.726 0.000 1.940 345 A HA 0.013 4.364 4.320 0.051 0.000 0.219 345 A C 2.595 179.835 177.584 -0.573 0.000 1.176 345 A CA 2.196 53.760 52.037 -0.788 0.000 0.631 345 A CB -0.676 17.416 19.000 -1.513 0.000 0.814 345 A HN 0.985 nan 8.150 nan 0.000 0.446 346 G N -0.705 107.665 108.800 -0.717 0.000 2.471 346 G HA2 -0.026 3.965 3.960 0.051 0.000 0.219 346 G HA3 -0.026 3.965 3.960 0.051 0.000 0.219 346 G C 1.482 176.083 174.900 -0.498 0.000 1.125 346 G CA 0.910 45.611 45.100 -0.664 0.000 0.775 346 G HN 0.443 nan 8.290 nan 0.000 0.548 347 L N -0.395 120.489 121.223 -0.566 0.000 2.127 347 L HA 0.208 4.578 4.340 0.051 0.000 0.203 347 L C 2.610 179.338 176.870 -0.237 0.000 1.080 347 L CA 0.243 54.904 54.840 -0.297 0.000 0.768 347 L CB -0.246 41.612 42.059 -0.334 0.000 0.924 347 L HN 0.119 nan 8.230 nan 0.000 0.444 348 L N -0.293 120.761 121.223 -0.281 0.000 2.456 348 L HA -0.102 4.269 4.340 0.051 0.000 0.224 348 L C 1.946 178.795 176.870 -0.035 0.000 1.148 348 L CA 0.982 55.704 54.840 -0.197 0.000 0.825 348 L CB -0.306 41.543 42.059 -0.351 0.000 0.937 348 L HN 0.350 nan 8.230 nan 0.000 0.450 349 S N -3.373 112.300 115.700 -0.045 0.000 2.593 349 S HA 0.114 4.615 4.470 0.051 0.000 0.236 349 S C 0.554 175.189 174.600 0.058 0.000 0.991 349 S CA -0.476 57.757 58.200 0.055 0.000 0.963 349 S CB 0.489 63.778 63.200 0.148 0.000 0.865 349 S HN 0.146 nan 8.310 nan 0.000 0.488 350 S N 0.744 116.453 115.700 0.014 0.000 2.669 350 S HA 0.472 4.973 4.470 0.051 0.000 0.315 350 S C 0.186 174.800 174.600 0.022 0.000 1.106 350 S CA -0.826 57.406 58.200 0.053 0.000 1.107 350 S CB 0.153 63.396 63.200 0.071 0.000 0.990 350 S HN 0.332 nan 8.310 nan 0.000 0.471 351 F N 5.003 124.902 119.950 -0.084 0.000 2.126 351 F HA 0.063 4.622 4.527 0.052 0.000 0.299 351 F C 1.949 177.684 175.800 -0.108 0.000 1.096 351 F CA 2.391 60.309 58.000 -0.136 0.000 1.255 351 F CB -0.422 38.506 39.000 -0.121 0.000 0.997 351 F HN 0.690 nan 8.300 nan 0.000 0.479 352 G N -1.024 107.850 108.800 0.123 0.000 2.396 352 G HA2 -0.196 3.795 3.960 0.051 0.000 0.214 352 G HA3 -0.196 3.795 3.960 0.051 0.000 0.214 352 G C 1.503 176.227 174.900 -0.293 0.000 1.166 352 G CA 0.578 45.724 45.100 0.076 0.000 0.793 352 G HN 0.443 nan 8.290 nan 0.000 0.533 353 E N -0.459 119.442 120.200 -0.498 0.000 2.216 353 E HA -0.007 4.374 4.350 0.051 0.000 0.192 353 E C 2.313 178.713 176.600 -0.333 0.000 0.988 353 E CA 0.087 55.996 56.400 -0.817 0.000 0.834 353 E CB -0.050 29.296 29.700 -0.590 0.000 0.772 353 E HN 0.285 nan 8.360 nan 0.000 0.479 354 L N 1.217 122.265 121.223 -0.291 0.000 2.046 354 L HA -0.209 4.162 4.340 0.051 0.000 0.208 354 L C 2.020 178.763 176.870 -0.212 0.000 1.077 354 L CA 1.812 56.490 54.840 -0.269 0.000 0.747 354 L CB -0.312 41.542 42.059 -0.341 0.000 0.896 354 L HN 0.125 nan 8.230 nan 0.000 0.432 355 Q N -2.019 117.589 119.800 -0.320 0.000 2.079 355 Q HA -0.243 4.128 4.340 0.051 0.000 0.200 355 Q C 2.160 178.139 176.000 -0.036 0.000 0.974 355 Q CA 1.919 57.606 55.803 -0.194 0.000 0.840 355 Q CB -0.396 28.143 28.738 -0.331 0.000 0.898 355 Q HN 0.670 nan 8.270 nan 0.000 0.430 356 Y N 0.872 121.057 120.300 -0.193 0.000 2.242 356 Y HA -0.264 4.317 4.550 0.052 0.000 0.291 356 Y C 2.443 178.307 175.900 -0.059 0.000 1.137 356 Y CA 1.454 59.494 58.100 -0.100 0.000 1.181 356 Y CB -0.478 37.868 38.460 -0.190 0.000 0.989 356 Y HN 0.377 nan 8.280 nan 0.000 0.527 357 C N -0.082 119.134 119.300 -0.139 0.000 2.432 357 C HA 0.010 4.501 4.460 0.051 0.000 0.282 357 C C 1.897 176.699 174.990 -0.314 0.000 1.388 357 C CA 0.424 59.254 59.018 -0.315 0.000 1.777 357 C CB -1.680 25.685 27.740 -0.626 0.000 1.882 357 C HN 0.573 nan 8.230 nan 0.000 0.520 358 L N 2.213 123.298 121.223 -0.231 0.000 2.700 358 L HA 0.198 4.569 4.340 0.051 0.000 0.234 358 L C 1.305 178.063 176.870 -0.188 0.000 1.156 358 L CA 0.061 54.770 54.840 -0.218 0.000 0.946 358 L CB -0.344 41.551 42.059 -0.273 0.000 1.216 358 L HN 0.527 nan 8.230 nan 0.000 0.493 359 S N -1.248 114.334 115.700 -0.196 0.000 2.690 359 S HA 0.143 4.644 4.470 0.051 0.000 0.285 359 S C 0.987 175.495 174.600 -0.154 0.000 1.135 359 S CA -0.492 57.617 58.200 -0.152 0.000 1.020 359 S CB 1.022 64.148 63.200 -0.123 0.000 1.159 359 S HN 0.365 nan 8.310 nan 0.000 0.534 360 E N 0.008 120.145 120.200 -0.106 0.000 2.481 360 E HA 0.029 4.410 4.350 0.051 0.000 0.195 360 E C 1.266 177.816 176.600 -0.084 0.000 1.047 360 E CA 0.011 56.362 56.400 -0.082 0.000 0.867 360 E CB -0.063 29.608 29.700 -0.049 0.000 0.858 360 E HN 0.443 nan 8.360 nan 0.000 0.513 361 K N 1.356 121.685 120.400 -0.118 0.000 2.001 361 K HA 0.032 4.382 4.320 0.051 0.000 0.208 361 K C -0.994 175.561 176.600 -0.075 0.000 1.048 361 K CA 0.583 56.828 56.287 -0.071 0.000 0.932 361 K CB -1.473 31.034 32.500 0.012 0.000 0.715 361 K HN 0.363 nan 8.250 nan 0.000 0.437 362 P HA 0.046 nan 4.420 nan 0.000 0.272 362 P C -0.727 176.559 177.300 -0.024 0.000 1.223 362 P CA -0.019 63.050 63.100 -0.051 0.000 0.784 362 P CB 0.674 32.387 31.700 0.021 0.000 0.923 363 K N 1.799 122.179 120.400 -0.033 0.000 2.234 363 K HA 0.341 4.691 4.320 0.051 0.000 0.282 363 K C -0.932 175.632 176.600 -0.060 0.000 1.039 363 K CA -0.603 55.653 56.287 -0.052 0.000 0.928 363 K CB 0.251 32.709 32.500 -0.070 0.000 1.039 363 K HN 0.244 nan 8.250 nan 0.000 0.470 364 L N 5.496 126.691 121.223 -0.048 0.000 2.307 364 L HA 0.497 4.868 4.340 0.051 0.000 0.284 364 L C -0.718 176.097 176.870 -0.091 0.000 1.023 364 L CA -0.337 54.477 54.840 -0.044 0.000 0.810 364 L CB 1.428 43.485 42.059 -0.004 0.000 1.231 364 L HN 0.615 nan 8.230 nan 0.000 0.423 365 L N 4.815 125.944 121.223 -0.157 0.000 2.388 365 L HA 0.640 5.010 4.340 0.051 0.000 0.264 365 L C -2.284 174.603 176.870 0.028 0.000 0.998 365 L CA -1.820 52.951 54.840 -0.115 0.000 0.817 365 L CB 2.680 44.590 42.059 -0.249 0.000 1.338 365 L HN 0.415 nan 8.230 nan 0.000 0.414 366 P HA 0.022 nan 4.420 nan 0.000 0.271 366 P C -0.650 176.812 177.300 0.270 0.000 1.216 366 P CA -0.468 62.715 63.100 0.139 0.000 0.776 366 P CB 1.237 32.988 31.700 0.085 0.000 0.881 367 L N 3.187 124.552 121.223 0.236 0.000 2.500 367 L HA 0.088 4.459 4.340 0.051 0.000 0.272 367 L C 0.107 177.019 176.870 0.071 0.000 1.149 367 L CA 1.019 55.967 54.840 0.181 0.000 0.897 367 L CB -0.660 41.480 42.059 0.134 0.000 1.178 367 L HN 0.338 nan 8.230 nan 0.000 0.473 368 E N 5.294 125.490 120.200 -0.007 0.000 2.316 368 E HA 0.167 4.547 4.350 0.051 0.000 0.254 368 E C 0.586 177.134 176.600 -0.086 0.000 0.902 368 E CA -0.363 56.035 56.400 -0.003 0.000 0.801 368 E CB 1.297 31.025 29.700 0.046 0.000 1.270 368 E HN 0.686 nan 8.360 nan 0.000 0.414 369 L N 1.741 122.927 121.223 -0.061 0.000 2.079 369 L HA -0.198 4.173 4.340 0.051 0.000 0.210 369 L C 2.279 179.080 176.870 -0.115 0.000 1.081 369 L CA 1.401 56.148 54.840 -0.155 0.000 0.752 369 L CB -0.227 41.715 42.059 -0.195 0.000 0.896 369 L HN 0.650 nan 8.230 nan 0.000 0.433 370 E N 0.347 120.584 120.200 0.062 0.000 2.153 370 E HA -0.260 4.120 4.350 0.051 0.000 0.194 370 E C 2.217 178.853 176.600 0.061 0.000 0.988 370 E CA 1.262 57.751 56.400 0.148 0.000 0.811 370 E CB 0.195 29.985 29.700 0.149 0.000 0.746 370 E HN 0.342 nan 8.360 nan 0.000 0.466 371 K N -0.592 119.810 120.400 0.002 0.000 2.078 371 K HA -0.032 4.319 4.320 0.051 0.000 0.203 371 K C 2.089 178.627 176.600 -0.103 0.000 1.043 371 K CA 1.324 57.609 56.287 -0.003 0.000 0.960 371 K CB 0.077 32.598 32.500 0.035 0.000 0.761 371 K HN -0.008 nan 8.250 nan 0.000 0.448 372 T N 1.257 115.606 114.554 -0.341 0.000 2.759 372 T HA -0.152 4.229 4.350 0.051 0.000 0.269 372 T C 1.826 176.423 174.700 -0.171 0.000 1.042 372 T CA 1.362 63.098 62.100 -0.606 0.000 1.140 372 T CB -0.313 68.031 68.868 -0.873 0.000 0.864 372 T HN 0.380 nan 8.240 nan 0.000 0.455 373 A N 1.499 124.248 122.820 -0.118 0.000 2.076 373 A HA -0.024 4.326 4.320 0.051 0.000 0.220 373 A C 2.105 179.741 177.584 0.087 0.000 1.160 373 A CA 1.400 53.426 52.037 -0.018 0.000 0.653 373 A CB -0.784 18.166 19.000 -0.083 0.000 0.801 373 A HN 0.783 nan 8.150 nan 0.000 0.455 374 I N -3.800 116.815 120.570 0.076 0.000 4.082 374 I HA 0.264 4.464 4.170 0.051 0.000 0.337 374 I C 0.496 176.684 176.117 0.118 0.000 1.352 374 I CA -0.457 60.898 61.300 0.091 0.000 1.097 374 I CB -0.131 37.907 38.000 0.064 0.000 1.048 374 I HN 0.108 nan 8.210 nan 0.000 0.393 375 Q N 3.239 123.132 119.800 0.155 0.000 2.337 375 Q HA 0.195 4.566 4.340 0.051 0.000 0.270 375 Q C -0.413 175.787 176.000 0.334 0.000 1.002 375 Q CA 0.502 56.425 55.803 0.199 0.000 0.888 375 Q CB 0.529 29.333 28.738 0.110 0.000 1.222 375 Q HN 0.355 nan 8.270 nan 0.000 0.400 376 N N 2.628 121.458 118.700 0.216 0.000 2.513 376 N HA 0.311 5.082 4.740 0.051 0.000 0.274 376 N C -1.009 174.664 175.510 0.271 0.000 1.189 376 N CA -0.008 53.111 53.050 0.116 0.000 0.975 376 N CB 0.762 39.248 38.487 -0.001 0.000 1.157 376 N HN 0.621 nan 8.380 nan 0.000 0.465 377 Y N -2.772 117.542 120.300 0.023 0.000 2.625 377 Y HA 0.548 5.128 4.550 0.050 0.000 0.338 377 Y C -0.607 175.201 175.900 -0.154 0.000 1.123 377 Y CA -1.040 57.047 58.100 -0.021 0.000 1.046 377 Y CB 0.984 39.325 38.460 -0.198 0.000 1.299 377 Y HN 0.192 nan 8.280 nan 0.000 0.464 378 T N 0.974 115.585 114.554 0.095 0.000 2.912 378 T HA 0.414 4.794 4.350 0.051 0.000 0.288 378 T C 0.494 175.260 174.700 0.110 0.000 1.030 378 T CA -0.264 61.837 62.100 0.000 0.000 1.020 378 T CB 1.502 70.371 68.868 0.001 0.000 1.056 378 T HN 1.031 nan 8.240 nan 0.000 0.480 379 V N 0.831 120.787 119.914 0.070 0.000 3.647 379 V HA 0.187 4.337 4.120 0.051 0.000 0.279 379 V C 1.725 177.933 176.094 0.189 0.000 1.314 379 V CA 1.075 63.499 62.300 0.206 0.000 1.125 379 V CB -0.711 31.221 31.823 0.183 0.000 0.907 379 V HN 0.963 nan 8.190 nan 0.000 0.434 380 T N -2.270 112.351 114.554 0.111 0.000 3.037 380 T HA 0.315 4.696 4.350 0.051 0.000 0.251 380 T C 0.596 175.344 174.700 0.080 0.000 1.079 380 T CA 0.256 62.418 62.100 0.103 0.000 1.067 380 T CB 0.132 69.035 68.868 0.059 0.000 0.948 380 T HN 0.656 nan 8.240 nan 0.000 0.496 381 E N -0.038 120.196 120.200 0.057 0.000 2.412 381 E HA 0.552 4.932 4.350 0.051 0.000 0.255 381 E C -1.070 175.601 176.600 0.119 0.000 0.933 381 E CA -1.272 55.125 56.400 -0.006 0.000 0.823 381 E CB 0.821 30.474 29.700 -0.078 0.000 1.352 381 E HN 0.016 nan 8.360 nan 0.000 0.406 382 F N 1.803 121.670 119.950 -0.139 0.000 2.518 382 F HA 0.032 4.588 4.527 0.050 0.000 0.359 382 F C 0.988 176.695 175.800 -0.156 0.000 1.118 382 F CA -0.426 57.445 58.000 -0.216 0.000 1.287 382 F CB 0.051 38.659 39.000 -0.653 0.000 1.132 382 F HN 0.098 nan 8.300 nan 0.000 0.587 383 Q N 5.234 125.068 119.800 0.057 0.000 2.300 383 Q HA 0.051 4.421 4.340 0.051 0.000 0.280 383 Q C -1.373 174.574 176.000 -0.089 0.000 1.033 383 Q CA -1.294 54.446 55.803 -0.106 0.000 0.903 383 Q CB 0.431 28.926 28.738 -0.404 0.000 1.195 383 Q HN 0.334 nan 8.270 nan 0.000 0.386 384 P HA -0.031 nan 4.420 nan 0.000 0.225 384 P C 0.235 177.471 177.300 -0.106 0.000 1.156 384 P CA 0.874 63.982 63.100 0.015 0.000 0.787 384 P CB 0.568 32.281 31.700 0.021 0.000 0.802 385 L N -2.028 119.040 121.223 -0.257 0.000 2.434 385 L HA 0.599 4.970 4.340 0.051 0.000 0.260 385 L C -1.873 174.709 176.870 -0.480 0.000 0.983 385 L CA -1.141 53.504 54.840 -0.324 0.000 0.820 385 L CB 1.993 43.916 42.059 -0.228 0.000 1.361 385 L HN -0.303 nan 8.230 nan 0.000 0.410 386 Y N 1.550 121.809 120.300 -0.068 0.000 2.545 386 Y HA 0.563 5.143 4.550 0.051 0.000 0.348 386 Y C -1.074 174.694 175.900 -0.219 0.000 1.002 386 Y CA -0.623 57.486 58.100 0.015 0.000 1.039 386 Y CB 1.965 40.467 38.460 0.070 0.000 1.271 386 Y HN 0.398 nan 8.280 nan 0.000 0.467 387 Y N 0.598 121.058 120.300 0.266 0.000 2.342 387 Y HA 0.577 5.158 4.550 0.051 0.000 0.334 387 Y C -0.320 175.682 175.900 0.170 0.000 1.067 387 Y CA -0.990 57.197 58.100 0.145 0.000 1.128 387 Y CB 1.352 39.868 38.460 0.095 0.000 1.200 387 Y HN 0.213 nan 8.280 nan 0.000 0.464 388 V N 3.597 123.660 119.914 0.249 0.000 2.370 388 V HA 0.669 4.819 4.120 0.051 0.000 0.283 388 V C 0.061 176.255 176.094 0.167 0.000 1.023 388 V CA -0.963 61.444 62.300 0.180 0.000 0.857 388 V CB 0.961 32.838 31.823 0.091 0.000 0.985 388 V HN 0.894 nan 8.190 nan 0.000 0.443 389 A N 3.604 126.530 122.820 0.177 0.000 2.304 389 A HA 0.578 4.929 4.320 0.051 0.000 0.301 389 A C 0.974 178.537 177.584 -0.035 0.000 1.132 389 A CA -0.442 51.638 52.037 0.071 0.000 0.819 389 A CB 0.557 19.586 19.000 0.049 0.000 1.094 389 A HN 0.828 nan 8.150 nan 0.000 0.492 390 E N 0.460 120.621 120.200 -0.066 0.000 2.107 390 E HA 0.001 4.381 4.350 0.051 0.000 0.191 390 E C 0.448 176.938 176.600 -0.184 0.000 0.982 390 E CA 1.504 57.846 56.400 -0.097 0.000 0.809 390 E CB -0.060 29.599 29.700 -0.068 0.000 0.756 390 E HN 0.828 nan 8.360 nan 0.000 0.459 391 S N -1.734 113.819 115.700 -0.246 0.000 2.645 391 S HA 0.202 4.703 4.470 0.051 0.000 0.268 391 S C 0.059 174.457 174.600 -0.338 0.000 1.110 391 S CA -0.745 57.214 58.200 -0.401 0.000 0.823 391 S CB -0.278 62.772 63.200 -0.250 0.000 1.091 391 S HN -0.101 nan 8.310 nan 0.000 0.466 392 F N 1.544 121.338 119.950 -0.259 0.000 2.259 392 F HA 0.162 4.720 4.527 0.052 0.000 0.298 392 F C 2.236 177.910 175.800 -0.210 0.000 1.088 392 F CA 1.077 58.870 58.000 -0.345 0.000 1.358 392 F CB -1.357 37.531 39.000 -0.187 0.000 1.040 392 F HN 0.663 nan 8.300 nan 0.000 0.505 393 N N -0.036 118.694 118.700 0.049 0.000 2.142 393 N HA -0.208 4.563 4.740 0.051 0.000 0.186 393 N C 1.444 176.964 175.510 0.018 0.000 1.023 393 N CA 1.223 54.302 53.050 0.047 0.000 0.852 393 N CB -0.209 38.294 38.487 0.028 0.000 0.998 393 N HN 0.223 nan 8.380 nan 0.000 0.424 394 D N 0.540 120.923 120.400 -0.029 0.000 2.117 394 D HA -0.027 4.643 4.640 0.051 0.000 0.198 394 D C 1.896 178.186 176.300 -0.017 0.000 0.982 394 D CA 1.047 55.034 54.000 -0.021 0.000 0.828 394 D CB -0.003 40.772 40.800 -0.042 0.000 0.967 394 D HN 0.241 nan 8.370 nan 0.000 0.464 395 A N 0.541 123.302 122.820 -0.097 0.000 1.933 395 A HA -0.201 4.150 4.320 0.051 0.000 0.218 395 A C 2.114 179.750 177.584 0.086 0.000 1.175 395 A CA 1.708 53.665 52.037 -0.134 0.000 0.628 395 A CB -0.681 17.959 19.000 -0.601 0.000 0.814 395 A HN 0.257 nan 8.150 nan 0.000 0.444 396 K N -0.553 119.932 120.400 0.141 0.000 2.063 396 K HA -0.197 4.154 4.320 0.051 0.000 0.208 396 K C 1.844 178.559 176.600 0.191 0.000 1.048 396 K CA 1.557 58.027 56.287 0.305 0.000 0.928 396 K CB -0.115 32.523 32.500 0.229 0.000 0.713 396 K HN 0.354 nan 8.250 nan 0.000 0.442 397 E N 1.031 121.304 120.200 0.122 0.000 2.077 397 E HA -0.168 4.212 4.350 0.051 0.000 0.193 397 E C 1.902 178.571 176.600 0.114 0.000 0.989 397 E CA 1.306 57.765 56.400 0.098 0.000 0.800 397 E CB 0.005 29.744 29.700 0.065 0.000 0.746 397 E HN 0.331 nan 8.360 nan 0.000 0.452 398 K N 0.212 120.684 120.400 0.120 0.000 2.097 398 K HA -0.079 4.272 4.320 0.051 0.000 0.206 398 K C 2.194 178.910 176.600 0.195 0.000 1.049 398 K CA 0.942 57.311 56.287 0.137 0.000 0.933 398 K CB -0.041 32.523 32.500 0.108 0.000 0.717 398 K HN -0.057 nan 8.250 nan 0.000 0.442 399 V N 1.150 121.197 119.914 0.222 0.000 2.358 399 V HA -0.230 3.920 4.120 0.051 0.000 0.246 399 V C 2.357 178.585 176.094 0.224 0.000 1.047 399 V CA 1.641 64.089 62.300 0.246 0.000 1.035 399 V CB -0.447 31.520 31.823 0.239 0.000 0.658 399 V HN 0.305 nan 8.190 nan 0.000 0.452 400 R N 0.345 120.942 120.500 0.161 0.000 2.091 400 R HA -0.186 4.185 4.340 0.051 0.000 0.238 400 R C 2.176 178.537 176.300 0.101 0.000 1.136 400 R CA 1.948 58.114 56.100 0.110 0.000 0.959 400 R CB -0.216 30.136 30.300 0.086 0.000 0.856 400 R HN 0.543 nan 8.270 nan 0.000 0.437 401 N N 0.074 118.847 118.700 0.122 0.000 2.142 401 N HA -0.172 4.599 4.740 0.051 0.000 0.186 401 N C 1.460 177.036 175.510 0.111 0.000 1.023 401 N CA 1.102 54.211 53.050 0.098 0.000 0.852 401 N CB -0.491 38.056 38.487 0.101 0.000 0.998 401 N HN 0.185 nan 8.380 nan 0.000 0.424 402 F N 1.926 121.906 119.950 0.049 0.000 2.134 402 F HA -0.069 4.489 4.527 0.051 0.000 0.299 402 F C 2.175 177.994 175.800 0.031 0.000 1.097 402 F CA 1.199 59.232 58.000 0.055 0.000 1.264 402 F CB -0.300 38.751 39.000 0.084 0.000 1.001 402 F HN 0.032 nan 8.300 nan 0.000 0.479 403 A N 0.356 123.228 122.820 0.087 0.000 1.972 403 A HA -0.075 4.275 4.320 0.051 0.000 0.219 403 A C 2.371 179.861 177.584 -0.157 0.000 1.169 403 A CA 1.534 53.551 52.037 -0.034 0.000 0.635 403 A CB -1.500 17.522 19.000 0.035 0.000 0.810 403 A HN 0.492 nan 8.150 nan 0.000 0.446 404 A N -0.300 122.450 122.820 -0.115 0.000 2.019 404 A HA -0.084 4.266 4.320 0.051 0.000 0.219 404 A C 2.268 179.739 177.584 -0.190 0.000 1.164 404 A CA 2.228 54.191 52.037 -0.124 0.000 0.644 404 A CB -1.102 17.859 19.000 -0.065 0.000 0.805 404 A HN 0.825 nan 8.150 nan 0.000 0.449 405 T N -2.446 111.944 114.554 -0.274 0.000 3.129 405 T HA 0.333 4.714 4.350 0.051 0.000 0.251 405 T C 0.514 174.961 174.700 -0.423 0.000 1.117 405 T CA -0.182 61.735 62.100 -0.304 0.000 1.034 405 T CB -0.543 68.137 68.868 -0.313 0.000 0.968 405 T HN 0.280 nan 8.240 nan 0.000 0.526 406 I N 4.114 124.378 120.570 -0.510 0.000 2.452 406 I HA 0.235 4.436 4.170 0.051 0.000 0.287 406 I C -1.898 173.884 176.117 -0.558 0.000 1.079 406 I CA -2.477 58.383 61.300 -0.733 0.000 1.387 406 I CB 0.844 38.487 38.000 -0.593 0.000 1.404 406 I HN 0.022 nan 8.210 nan 0.000 0.522 407 P HA 0.138 nan 4.420 nan 0.000 0.266 407 P C -0.754 176.339 177.300 -0.344 0.000 1.419 407 P CA 0.139 63.027 63.100 -0.354 0.000 1.112 407 P CB 0.064 31.620 31.700 -0.241 0.000 1.438 408 R N 4.198 124.464 120.500 -0.391 0.000 2.670 408 R HA 0.372 4.743 4.340 0.051 0.000 0.289 408 R C -1.767 174.237 176.300 -0.493 0.000 0.965 408 R CA -1.830 53.935 56.100 -0.559 0.000 0.899 408 R CB 2.044 31.819 30.300 -0.876 0.000 1.173 408 R HN 0.251 nan 8.270 nan 0.000 0.456 409 P HA 0.068 nan 4.420 nan 0.000 0.249 409 P C -1.166 176.139 177.300 0.009 0.000 1.593 409 P CA 0.313 63.338 63.100 -0.125 0.000 0.896 409 P CB -0.114 31.608 31.700 0.038 0.000 1.581 410 F N -4.262 115.680 119.950 -0.012 0.000 3.194 410 F HA 0.667 5.225 4.527 0.051 0.000 0.327 410 F C -1.438 174.346 175.800 -0.028 0.000 1.141 410 F CA -1.438 56.560 58.000 -0.004 0.000 0.862 410 F CB 0.242 39.261 39.000 0.031 0.000 1.447 410 F HN -0.319 nan 8.300 nan 0.000 0.479 411 S N 0.076 116.016 115.700 0.400 0.000 2.568 411 S HA 0.896 5.397 4.470 0.051 0.000 0.293 411 S C -1.361 173.386 174.600 0.245 0.000 1.089 411 S CA -0.269 58.060 58.200 0.216 0.000 0.945 411 S CB 1.777 65.036 63.200 0.099 0.000 1.077 411 S HN 1.495 nan 8.310 nan 0.000 0.485 412 V N 1.432 121.426 119.914 0.134 0.000 2.914 412 V HA 0.827 4.977 4.120 0.051 0.000 0.314 412 V C -0.975 175.138 176.094 0.032 0.000 1.084 412 V CA -0.917 61.428 62.300 0.074 0.000 0.963 412 V CB 1.824 33.662 31.823 0.025 0.000 1.025 412 V HN 0.903 nan 8.190 nan 0.000 0.432 413 R N 1.642 122.159 120.500 0.027 0.000 2.626 413 R HA 0.482 4.853 4.340 0.051 0.000 0.274 413 R C -2.088 174.242 176.300 0.050 0.000 1.031 413 R CA -0.646 55.471 56.100 0.029 0.000 0.898 413 R CB 2.597 32.909 30.300 0.020 0.000 1.222 413 R HN 0.879 nan 8.270 nan 0.000 0.455 414 Y N 1.579 121.806 120.300 -0.122 0.000 2.323 414 Y HA 0.236 4.817 4.550 0.051 0.000 0.331 414 Y C -0.569 175.275 175.900 -0.094 0.000 1.092 414 Y CA -0.911 57.087 58.100 -0.171 0.000 1.150 414 Y CB 1.236 39.546 38.460 -0.250 0.000 1.200 414 Y HN 0.501 nan 8.280 nan 0.000 0.472 415 D N 8.232 128.225 120.400 -0.678 0.000 2.460 415 D HA 0.310 4.981 4.640 0.051 0.000 0.232 415 D C -2.046 173.799 176.300 -0.759 0.000 1.079 415 D CA -2.647 51.079 54.000 -0.455 0.000 0.864 415 D CB 1.580 42.259 40.800 -0.202 0.000 1.048 415 D HN 0.337 nan 8.370 nan 0.000 0.523 416 P HA -0.167 nan 4.420 nan 0.000 0.222 416 P C 0.836 177.915 177.300 -0.368 0.000 1.147 416 P CA 0.856 63.648 63.100 -0.513 0.000 0.790 416 P CB 0.130 31.639 31.700 -0.318 0.000 0.780 417 Y N 1.222 121.408 120.300 -0.190 0.000 2.263 417 Y HA -0.084 4.497 4.550 0.052 0.000 0.292 417 Y C 2.544 178.380 175.900 -0.108 0.000 1.130 417 Y CA 2.078 60.109 58.100 -0.114 0.000 1.179 417 Y CB -1.211 37.194 38.460 -0.092 0.000 0.998 417 Y HN 0.110 nan 8.280 nan 0.000 0.532 418 T N -3.775 110.781 114.554 0.002 0.000 3.044 418 T HA 0.130 4.511 4.350 0.051 0.000 0.260 418 T C 0.376 175.048 174.700 -0.047 0.000 1.019 418 T CA -0.105 61.986 62.100 -0.015 0.000 0.921 418 T CB -0.043 68.815 68.868 -0.016 0.000 1.053 418 T HN 0.298 nan 8.240 nan 0.000 0.533 419 Q N 0.751 120.461 119.800 -0.150 0.000 2.463 419 Q HA -0.161 4.209 4.340 0.051 0.000 0.299 419 Q C -0.516 175.558 176.000 0.124 0.000 1.353 419 Q CA 0.481 56.265 55.803 -0.032 0.000 0.828 419 Q CB -1.241 27.567 28.738 0.117 0.000 1.157 419 Q HN 0.637 nan 8.270 nan 0.000 0.436 420 R N -0.036 120.433 120.500 -0.052 0.000 2.837 420 R HA 0.585 4.956 4.340 0.051 0.000 0.271 420 R C -0.390 175.945 176.300 0.057 0.000 0.993 420 R CA -1.143 55.019 56.100 0.104 0.000 0.931 420 R CB 1.377 31.694 30.300 0.029 0.000 1.206 420 R HN 0.018 nan 8.270 nan 0.000 0.474 421 I N 2.148 122.805 120.570 0.145 0.000 2.396 421 I HA 0.189 4.389 4.170 0.051 0.000 0.292 421 I C 0.266 176.412 176.117 0.048 0.000 0.999 421 I CA -0.219 61.138 61.300 0.094 0.000 1.310 421 I CB 1.338 39.414 38.000 0.128 0.000 1.404 421 I HN 0.399 nan 8.210 nan 0.000 0.496 422 E N 5.426 125.638 120.200 0.021 0.000 2.156 422 E HA 0.345 4.726 4.350 0.051 0.000 0.279 422 E C -0.876 175.732 176.600 0.013 0.000 0.965 422 E CA -0.662 55.741 56.400 0.006 0.000 0.789 422 E CB 2.658 32.356 29.700 -0.005 0.000 1.098 422 E HN 0.196 nan 8.360 nan 0.000 0.397 423 V N 5.335 125.242 119.914 -0.011 0.000 2.364 423 V HA 0.269 4.420 4.120 0.051 0.000 0.272 423 V C 0.482 176.576 176.094 0.001 0.000 1.036 423 V CA -0.348 61.929 62.300 -0.039 0.000 0.880 423 V CB 0.422 32.141 31.823 -0.173 0.000 0.991 423 V HN 0.467 nan 8.190 nan 0.000 0.460 424 L N 0.000 121.258 121.223 0.058 0.000 2.949 424 L HA 0.000 4.371 4.340 0.051 0.000 0.249 424 L CA 0.000 54.878 54.840 0.064 0.000 0.813 424 L CB 0.000 42.094 42.059 0.059 0.000 0.961 424 L HN 0.000 nan 8.230 nan 0.000 0.502