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 3jxi_1_A DATA FIRST_RESID 132 DATA SEQUENCE MKVFNRPILF DIVSRGSPDG LEGLLSFLLT HKKRLTDEEF REPSTGKTCL DATA SEQUENCE PKALLNLSAG RNDTIPILLD IAEKTGNMRE FINSPFRDVY YRGQTALHIA DATA SEQUENCE IERRCKHYVE LLVEKGADVH AQARGRFFQP KDEGGYFYFG ELPLSLAACT DATA SEQUENCE NQPHIVHYLT ENGHKQADLR RQDSRGNTVL HALVAIADNT RENTKFVTKM DATA SEQUENCE YDLLLIKCAK LFPDTNLEAL LNNDGLSPLM MAAKTGKIGI FQHIIRREIA DATA SEQUENCE DAA 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 132 M HA 0.000 nan 4.480 nan 0.000 0.227 132 M C 0.000 176.363 176.300 0.104 0.000 1.140 132 M CA 0.000 55.362 55.300 0.103 0.000 0.988 132 M CB 0.000 32.687 32.600 0.145 0.000 1.302 133 K N 1.747 122.225 120.400 0.131 0.000 2.248 133 K HA 0.658 4.977 4.320 -0.002 0.000 0.281 133 K C -1.528 175.053 176.600 -0.032 0.000 1.054 133 K CA -0.465 55.835 56.287 0.022 0.000 0.903 133 K CB 0.882 33.417 32.500 0.059 0.000 1.077 133 K HN 0.545 nan 8.250 nan 0.000 0.474 134 V N 5.430 125.190 119.914 -0.256 0.000 2.567 134 V HA 0.378 4.497 4.120 -0.002 0.000 0.289 134 V C -0.358 175.209 176.094 -0.878 0.000 1.049 134 V CA -0.414 61.596 62.300 -0.484 0.000 0.969 134 V CB 0.668 32.358 31.823 -0.220 0.000 0.995 134 V HN 0.553 nan 8.190 nan 0.000 0.471 135 F N 3.433 122.679 119.950 -1.174 0.000 2.532 135 F HA 0.638 5.165 4.527 -0.001 0.000 0.321 135 F C 0.266 175.978 175.800 -0.147 0.000 1.089 135 F CA -0.555 57.109 58.000 -0.561 0.000 0.926 135 F CB 2.087 40.776 39.000 -0.517 0.000 1.168 135 F HN 0.711 nan 8.300 nan 0.000 0.459 136 N N 0.072 118.913 118.700 0.236 0.000 3.278 136 N HA 0.409 5.148 4.740 -0.002 0.000 0.307 136 N C 0.249 175.966 175.510 0.345 0.000 1.551 136 N CA -1.071 52.132 53.050 0.255 0.000 0.794 136 N CB 0.869 39.369 38.487 0.021 0.000 1.770 136 N HN 0.449 nan 8.380 nan 0.000 0.612 137 R N -0.492 120.083 120.500 0.125 0.000 2.062 137 R HA 0.114 4.453 4.340 -0.002 0.000 0.229 137 R C -0.947 175.402 176.300 0.082 0.000 1.128 137 R CA 1.247 57.421 56.100 0.122 0.000 0.960 137 R CB -1.114 29.085 30.300 -0.167 0.000 0.855 137 R HN 0.524 nan 8.270 nan 0.000 0.432 138 P HA -0.114 nan 4.420 nan 0.000 0.219 138 P C 1.252 178.617 177.300 0.108 0.000 1.150 138 P CA 1.235 64.356 63.100 0.036 0.000 0.814 138 P CB -0.035 31.658 31.700 -0.012 0.000 0.787 139 I N -0.771 119.855 120.570 0.094 0.000 2.142 139 I HA -0.241 3.928 4.170 -0.002 0.000 0.240 139 I C 2.465 178.692 176.117 0.183 0.000 1.078 139 I CA 1.112 62.456 61.300 0.073 0.000 1.343 139 I CB -0.736 37.234 38.000 -0.050 0.000 1.046 139 I HN -0.104 nan 8.210 nan 0.000 0.405 140 L N 0.150 121.560 121.223 0.311 0.000 2.017 140 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 140 L C 2.183 179.233 176.870 0.300 0.000 1.073 140 L CA 2.005 57.047 54.840 0.336 0.000 0.745 140 L CB -0.650 41.642 42.059 0.389 0.000 0.894 140 L HN 0.034 nan 8.230 nan 0.000 0.432 141 F N -0.053 119.953 119.950 0.094 0.000 2.234 141 F HA -0.140 4.386 4.527 -0.002 0.000 0.299 141 F C 2.344 178.167 175.800 0.038 0.000 1.087 141 F CA 1.479 59.514 58.000 0.059 0.000 1.340 141 F CB -0.834 38.198 39.000 0.054 0.000 1.031 141 F HN 0.311 nan 8.300 nan 0.000 0.500 142 D N 0.166 120.691 120.400 0.208 0.000 2.117 142 D HA -0.160 4.479 4.640 -0.002 0.000 0.198 142 D C 2.242 178.583 176.300 0.068 0.000 0.982 142 D CA 1.235 55.300 54.000 0.109 0.000 0.828 142 D CB -0.110 40.738 40.800 0.080 0.000 0.967 142 D HN 0.247 nan 8.370 nan 0.000 0.464 143 I N 0.295 120.911 120.570 0.077 0.000 2.142 143 I HA -0.220 3.949 4.170 -0.002 0.000 0.240 143 I C 2.551 178.678 176.117 0.017 0.000 1.078 143 I CA 1.197 62.529 61.300 0.054 0.000 1.343 143 I CB -0.408 37.647 38.000 0.092 0.000 1.046 143 I HN 0.131 nan 8.210 nan 0.000 0.405 144 V N -1.138 118.769 119.914 -0.012 0.000 2.548 144 V HA -0.165 3.954 4.120 -0.002 0.000 0.249 144 V C 2.534 178.584 176.094 -0.073 0.000 1.055 144 V CA 1.885 64.141 62.300 -0.073 0.000 1.065 144 V CB -0.839 30.887 31.823 -0.162 0.000 0.681 144 V HN 0.530 nan 8.190 nan 0.000 0.462 145 S N 0.817 116.488 115.700 -0.049 0.000 2.402 145 S HA -0.130 4.339 4.470 -0.002 0.000 0.229 145 S C 2.142 176.736 174.600 -0.010 0.000 1.021 145 S CA 1.255 59.438 58.200 -0.028 0.000 0.974 145 S CB -0.693 62.512 63.200 0.008 0.000 0.800 145 S HN 0.656 nan 8.310 nan 0.000 0.484 146 R N 0.949 121.450 120.500 0.001 0.000 2.235 146 R HA 0.158 4.497 4.340 -0.002 0.000 0.213 146 R C 1.447 177.747 176.300 -0.001 0.000 1.059 146 R CA 0.475 56.578 56.100 0.004 0.000 0.997 146 R CB -0.659 29.648 30.300 0.011 0.000 0.884 146 R HN 0.628 nan 8.270 nan 0.000 0.462 147 G N 1.380 110.174 108.800 -0.010 0.000 2.272 147 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.280 147 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.280 147 G C -0.139 174.762 174.900 0.000 0.000 1.067 147 G CA 0.514 45.608 45.100 -0.010 0.000 0.902 147 G HN 0.293 nan 8.290 nan 0.000 0.500 148 S N 0.830 116.532 115.700 0.004 0.000 2.592 148 S HA 0.562 5.031 4.470 -0.002 0.000 0.305 148 S C 0.194 174.801 174.600 0.013 0.000 1.118 148 S CA -0.891 57.316 58.200 0.011 0.000 1.075 148 S CB 0.968 64.178 63.200 0.017 0.000 1.107 148 S HN 0.252 nan 8.310 nan 0.000 0.503 149 P HA -0.108 nan 4.420 nan 0.000 0.218 149 P C 0.655 177.964 177.300 0.014 0.000 1.148 149 P CA 1.094 64.198 63.100 0.007 0.000 0.822 149 P CB 0.139 31.843 31.700 0.008 0.000 0.784 150 D N -0.071 120.340 120.400 0.019 0.000 2.178 150 D HA -0.084 4.555 4.640 -0.002 0.000 0.201 150 D C 2.246 178.574 176.300 0.047 0.000 0.980 150 D CA 1.529 55.545 54.000 0.026 0.000 0.842 150 D CB -1.078 39.734 40.800 0.020 0.000 0.948 150 D HN 0.232 nan 8.370 nan 0.000 0.472 151 G N 0.113 108.946 108.800 0.055 0.000 2.598 151 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.215 151 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.215 151 G C 1.477 176.491 174.900 0.191 0.000 1.131 151 G CA -0.045 45.111 45.100 0.093 0.000 0.785 151 G HN 0.271 nan 8.290 nan 0.000 0.539 152 L N 0.866 122.157 121.223 0.112 0.000 2.554 152 L HA 0.123 4.462 4.340 -0.002 0.000 0.226 152 L C 1.242 178.125 176.870 0.022 0.000 1.137 152 L CA -0.137 54.728 54.840 0.041 0.000 0.863 152 L CB -0.331 41.697 42.059 -0.051 0.000 0.985 152 L HN 0.475 nan 8.230 nan 0.000 0.451 153 E N 0.664 120.920 120.200 0.092 0.000 2.529 153 E HA 0.063 4.413 4.350 -0.002 0.000 0.259 153 E C 1.078 177.782 176.600 0.174 0.000 0.966 153 E CA 0.542 56.995 56.400 0.089 0.000 0.937 153 E CB 0.350 30.096 29.700 0.078 0.000 0.923 153 E HN 0.267 nan 8.360 nan 0.000 0.468 154 G N 2.682 111.546 108.800 0.107 0.000 2.234 154 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.260 154 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.260 154 G C 0.527 175.472 174.900 0.075 0.000 0.987 154 G CA 0.331 45.535 45.100 0.173 0.000 0.625 154 G HN 0.570 nan 8.290 nan 0.000 0.532 155 L N 0.417 121.441 121.223 -0.333 0.000 2.017 155 L HA 0.202 4.541 4.340 -0.002 0.000 0.208 155 L C 2.596 179.282 176.870 -0.306 0.000 1.073 155 L CA 2.897 57.246 54.840 -0.819 0.000 0.745 155 L CB -0.701 40.718 42.059 -1.067 0.000 0.894 155 L HN 0.435 nan 8.230 nan 0.000 0.432 156 L N -0.750 120.352 121.223 -0.201 0.000 1.971 156 L HA -0.232 4.107 4.340 -0.002 0.000 0.215 156 L C 2.542 179.391 176.870 -0.035 0.000 1.072 156 L CA 2.318 57.086 54.840 -0.121 0.000 0.758 156 L CB -1.257 40.745 42.059 -0.095 0.000 0.889 156 L HN 0.341 nan 8.230 nan 0.000 0.433 157 S N -0.826 114.883 115.700 0.016 0.000 2.374 157 S HA -0.242 4.227 4.470 -0.002 0.000 0.227 157 S C 1.796 176.477 174.600 0.135 0.000 1.037 157 S CA 1.741 59.981 58.200 0.067 0.000 1.024 157 S CB -0.734 62.521 63.200 0.092 0.000 0.861 157 S HN 0.579 nan 8.310 nan 0.000 0.456 158 F N 2.134 122.122 119.950 0.063 0.000 2.102 158 F HA -0.060 4.467 4.527 -0.001 0.000 0.298 158 F C 1.839 177.747 175.800 0.180 0.000 1.105 158 F CA 1.260 59.371 58.000 0.185 0.000 1.239 158 F CB -0.411 38.705 39.000 0.193 0.000 0.991 158 F HN 0.089 nan 8.300 nan 0.000 0.474 159 L N -0.507 120.769 121.223 0.089 0.000 2.042 159 L HA -0.261 4.078 4.340 -0.002 0.000 0.210 159 L C 2.413 179.252 176.870 -0.052 0.000 1.076 159 L CA 0.707 55.536 54.840 -0.018 0.000 0.749 159 L CB -0.841 41.178 42.059 -0.067 0.000 0.893 159 L HN 0.228 nan 8.230 nan 0.000 0.432 160 L N -0.187 121.011 121.223 -0.041 0.000 2.005 160 L HA -0.174 4.165 4.340 -0.002 0.000 0.207 160 L C 2.959 179.785 176.870 -0.073 0.000 1.072 160 L CA 2.576 57.389 54.840 -0.046 0.000 0.744 160 L CB -1.557 40.483 42.059 -0.033 0.000 0.895 160 L HN 0.467 nan 8.230 nan 0.000 0.433 161 T N -3.785 110.713 114.554 -0.092 0.000 2.867 161 T HA -0.204 4.145 4.350 -0.002 0.000 0.268 161 T C 1.642 176.139 174.700 -0.338 0.000 1.057 161 T CA 1.430 63.419 62.100 -0.184 0.000 1.136 161 T CB -0.491 68.274 68.868 -0.172 0.000 0.874 161 T HN 0.413 nan 8.240 nan 0.000 0.466 162 H N 1.219 120.114 119.070 -0.291 0.000 2.539 162 H HA 0.420 4.975 4.556 -0.001 0.000 0.269 162 H C 0.424 175.660 175.328 -0.153 0.000 0.980 162 H CA -0.131 55.746 56.048 -0.284 0.000 1.152 162 H CB 0.023 29.455 29.762 -0.550 0.000 1.407 162 H HN 0.367 nan 8.280 nan 0.000 0.564 163 K N 0.750 121.125 120.400 -0.042 0.000 3.150 163 K HA -0.213 4.106 4.320 -0.002 0.000 0.267 163 K C -0.617 176.003 176.600 0.033 0.000 1.028 163 K CA 0.548 56.829 56.287 -0.011 0.000 0.753 163 K CB -1.075 31.416 32.500 -0.016 0.000 1.288 163 K HN 0.407 nan 8.250 nan 0.000 0.473 164 K N 0.346 120.778 120.400 0.052 0.000 2.258 164 K HA 0.581 4.901 4.320 -0.002 0.000 0.236 164 K C -0.020 176.636 176.600 0.094 0.000 1.008 164 K CA -0.972 55.396 56.287 0.134 0.000 0.869 164 K CB 1.648 34.323 32.500 0.292 0.000 1.171 164 K HN 0.070 nan 8.250 nan 0.000 0.447 165 R N 0.457 121.044 120.500 0.144 0.000 2.808 165 R HA 0.329 4.668 4.340 -0.002 0.000 0.272 165 R C 0.706 177.066 176.300 0.101 0.000 0.995 165 R CA -0.704 55.434 56.100 0.064 0.000 0.917 165 R CB 1.060 31.403 30.300 0.072 0.000 1.217 165 R HN 0.408 nan 8.270 nan 0.000 0.471 166 L N 0.540 121.729 121.223 -0.057 0.000 2.362 166 L HA -0.086 4.253 4.340 -0.002 0.000 0.219 166 L C 1.826 178.874 176.870 0.296 0.000 1.134 166 L CA 1.352 56.178 54.840 -0.023 0.000 0.807 166 L CB -0.351 41.458 42.059 -0.418 0.000 0.927 166 L HN 0.822 nan 8.230 nan 0.000 0.447 167 T N -5.282 109.443 114.554 0.285 0.000 3.100 167 T HA 0.046 4.395 4.350 -0.002 0.000 0.253 167 T C 0.549 175.391 174.700 0.236 0.000 1.118 167 T CA -0.408 61.865 62.100 0.287 0.000 1.058 167 T CB -0.298 68.712 68.868 0.237 0.000 0.953 167 T HN 0.029 nan 8.240 nan 0.000 0.515 168 D N 2.528 123.083 120.400 0.258 0.000 2.423 168 D HA 0.122 4.761 4.640 -0.002 0.000 0.238 168 D C 1.251 177.651 176.300 0.166 0.000 1.142 168 D CA -0.281 53.840 54.000 0.201 0.000 0.884 168 D CB 0.764 41.697 40.800 0.222 0.000 1.199 168 D HN 0.086 nan 8.370 nan 0.000 0.438 169 E N 1.535 121.785 120.200 0.084 0.000 2.118 169 E HA -0.228 4.121 4.350 -0.002 0.000 0.195 169 E C 1.667 178.253 176.600 -0.024 0.000 0.992 169 E CA 0.959 57.385 56.400 0.045 0.000 0.804 169 E CB -0.204 29.508 29.700 0.021 0.000 0.741 169 E HN 0.759 nan 8.360 nan 0.000 0.458 170 E N -0.253 119.873 120.200 -0.123 0.000 2.333 170 E HA -0.156 4.193 4.350 -0.002 0.000 0.198 170 E C 0.854 177.166 176.600 -0.480 0.000 1.007 170 E CA 0.742 56.948 56.400 -0.323 0.000 0.845 170 E CB -0.268 29.154 29.700 -0.463 0.000 0.766 170 E HN 0.196 nan 8.360 nan 0.000 0.507 171 F N 0.980 120.983 119.950 0.089 0.000 2.639 171 F HA 0.382 4.908 4.527 -0.002 0.000 0.302 171 F C 0.576 176.502 175.800 0.209 0.000 1.097 171 F CA -0.336 57.754 58.000 0.149 0.000 1.294 171 F CB 0.479 39.586 39.000 0.179 0.000 1.027 171 F HN -0.221 nan 8.300 nan 0.000 0.550 172 R N 0.203 120.835 120.500 0.220 0.000 2.778 172 R HA 0.302 4.641 4.340 -0.002 0.000 0.277 172 R C -0.225 176.091 176.300 0.027 0.000 0.977 172 R CA -0.902 55.321 56.100 0.205 0.000 0.950 172 R CB 1.675 32.081 30.300 0.177 0.000 1.165 172 R HN 0.038 nan 8.270 nan 0.000 0.474 173 E N 3.066 123.289 120.200 0.039 0.000 2.220 173 E HA 0.064 4.414 4.350 -0.002 0.000 0.272 173 E C -1.713 174.888 176.600 0.003 0.000 1.099 173 E CA -1.878 54.489 56.400 -0.054 0.000 0.907 173 E CB 0.860 30.586 29.700 0.043 0.000 1.022 173 E HN 0.237 nan 8.360 nan 0.000 0.428 174 P HA -0.187 nan 4.420 nan 0.000 0.218 174 P C 1.160 178.472 177.300 0.021 0.000 1.148 174 P CA 1.180 64.278 63.100 -0.003 0.000 0.822 174 P CB 0.212 31.896 31.700 -0.026 0.000 0.784 175 S N -1.878 113.835 115.700 0.021 0.000 2.428 175 S HA -0.087 4.382 4.470 -0.002 0.000 0.230 175 S C 1.684 176.327 174.600 0.072 0.000 1.014 175 S CA 1.740 59.963 58.200 0.037 0.000 0.957 175 S CB -1.490 61.727 63.200 0.029 0.000 0.784 175 S HN 0.312 nan 8.310 nan 0.000 0.499 176 T N -4.763 109.851 114.554 0.100 0.000 2.992 176 T HA 0.555 4.904 4.350 -0.002 0.000 0.255 176 T C 1.555 176.382 174.700 0.212 0.000 0.938 176 T CA 0.688 62.888 62.100 0.166 0.000 0.895 176 T CB 0.144 69.125 68.868 0.188 0.000 1.221 176 T HN 1.187 nan 8.240 nan 0.000 0.512 177 G N 1.913 110.811 108.800 0.164 0.000 2.176 177 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.253 177 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.253 177 G C -0.044 174.981 174.900 0.208 0.000 0.979 177 G CA 0.114 45.325 45.100 0.185 0.000 0.641 177 G HN 0.686 nan 8.290 nan 0.000 0.530 178 K N 2.102 122.600 120.400 0.162 0.000 2.416 178 K HA 0.421 4.740 4.320 -0.002 0.000 0.283 178 K C 1.393 178.107 176.600 0.190 0.000 1.037 178 K CA 0.567 56.874 56.287 0.035 0.000 0.995 178 K CB 0.609 33.033 32.500 -0.126 0.000 0.938 178 K HN 0.446 nan 8.250 nan 0.000 0.475 179 T N -1.211 113.420 114.554 0.129 0.000 2.771 179 T HA 0.025 4.374 4.350 -0.002 0.000 0.290 179 T C 1.648 176.377 174.700 0.048 0.000 1.005 179 T CA -0.541 61.695 62.100 0.226 0.000 0.944 179 T CB 0.565 69.539 68.868 0.177 0.000 1.147 179 T HN 0.819 nan 8.240 nan 0.000 0.534 180 C N -0.060 119.251 119.300 0.017 0.000 2.472 180 C HA 0.163 4.622 4.460 -0.002 0.000 0.278 180 C C 2.400 177.246 174.990 -0.239 0.000 1.447 180 C CA -0.027 58.758 59.018 -0.388 0.000 1.773 180 C CB -2.190 25.400 27.740 -0.249 0.000 1.793 180 C HN 0.790 nan 8.230 nan 0.000 0.544 181 L N 2.509 123.636 121.223 -0.159 0.000 2.005 181 L HA 0.124 4.463 4.340 -0.002 0.000 0.207 181 L C -0.367 176.342 176.870 -0.269 0.000 1.072 181 L CA 2.142 56.839 54.840 -0.238 0.000 0.744 181 L CB -1.601 40.161 42.059 -0.495 0.000 0.895 181 L HN 0.069 nan 8.230 nan 0.000 0.433 182 P HA -0.194 nan 4.420 nan 0.000 0.216 182 P C 1.413 178.541 177.300 -0.286 0.000 1.150 182 P CA 1.375 64.281 63.100 -0.324 0.000 0.837 182 P CB 0.000 31.320 31.700 -0.634 0.000 0.786 183 K N 0.277 120.483 120.400 -0.323 0.000 2.063 183 K HA -0.128 4.191 4.320 -0.002 0.000 0.208 183 K C 1.941 178.399 176.600 -0.237 0.000 1.048 183 K CA 1.802 57.906 56.287 -0.305 0.000 0.928 183 K CB -1.180 30.977 32.500 -0.572 0.000 0.713 183 K HN -0.025 nan 8.250 nan 0.000 0.442 184 A N 0.113 122.787 122.820 -0.243 0.000 1.898 184 A HA -0.042 4.277 4.320 -0.002 0.000 0.216 184 A C 2.136 179.610 177.584 -0.183 0.000 1.181 184 A CA 1.333 53.254 52.037 -0.194 0.000 0.620 184 A CB -0.499 18.385 19.000 -0.194 0.000 0.819 184 A HN 0.312 nan 8.150 nan 0.000 0.442 185 L N -0.775 120.326 121.223 -0.203 0.000 2.395 185 L HA 0.057 4.396 4.340 -0.002 0.000 0.218 185 L C 1.699 178.515 176.870 -0.090 0.000 1.130 185 L CA 0.368 55.099 54.840 -0.182 0.000 0.826 185 L CB -0.095 41.858 42.059 -0.177 0.000 0.941 185 L HN 0.328 nan 8.230 nan 0.000 0.451 186 L N -0.761 120.409 121.223 -0.088 0.000 2.592 186 L HA 0.104 4.444 4.340 -0.002 0.000 0.227 186 L C 0.155 177.006 176.870 -0.032 0.000 1.127 186 L CA 0.204 55.018 54.840 -0.043 0.000 0.884 186 L CB -0.009 42.024 42.059 -0.044 0.000 1.065 186 L HN 0.251 nan 8.230 nan 0.000 0.457 187 N N 0.916 119.588 118.700 -0.047 0.000 2.750 187 N HA 0.364 5.103 4.740 -0.002 0.000 0.253 187 N C -0.980 174.518 175.510 -0.021 0.000 1.408 187 N CA -0.103 52.929 53.050 -0.029 0.000 0.780 187 N CB 1.638 40.103 38.487 -0.037 0.000 1.191 187 N HN 0.083 nan 8.380 nan 0.000 0.511 188 L N 0.379 121.604 121.223 0.002 0.000 2.344 188 L HA 0.531 4.870 4.340 -0.002 0.000 0.272 188 L C 0.625 177.510 176.870 0.025 0.000 1.035 188 L CA -0.619 54.238 54.840 0.028 0.000 0.807 188 L CB 1.795 43.891 42.059 0.062 0.000 1.237 188 L HN 0.164 nan 8.230 nan 0.000 0.442 189 S N 1.578 117.296 115.700 0.030 0.000 2.756 189 S HA 0.591 5.060 4.470 -0.002 0.000 0.303 189 S C 0.106 174.717 174.600 0.018 0.000 1.135 189 S CA 0.140 58.351 58.200 0.019 0.000 1.066 189 S CB 1.104 64.312 63.200 0.013 0.000 1.008 189 S HN 1.001 nan 8.310 nan 0.000 0.482 190 A N 3.125 125.952 122.820 0.011 0.000 2.739 190 A HA 0.077 4.396 4.320 -0.002 0.000 0.296 190 A C 1.594 179.181 177.584 0.004 0.000 1.488 190 A CA 0.994 53.033 52.037 0.002 0.000 0.746 190 A CB -2.231 16.765 19.000 -0.008 0.000 1.047 190 A HN 2.692 nan 8.150 nan 0.000 0.477 191 G N -2.394 106.421 108.800 0.026 0.000 2.155 191 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.257 191 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.257 191 G C 0.088 175.056 174.900 0.113 0.000 0.983 191 G CA 1.024 46.152 45.100 0.047 0.000 0.676 191 G HN 1.358 nan 8.290 nan 0.000 0.528 192 R N -0.526 120.052 120.500 0.129 0.000 2.740 192 R HA 0.579 4.919 4.340 -0.002 0.000 0.273 192 R C -1.395 175.003 176.300 0.164 0.000 0.998 192 R CA -0.970 55.259 56.100 0.216 0.000 0.900 192 R CB 1.672 32.021 30.300 0.082 0.000 1.223 192 R HN 0.176 nan 8.270 nan 0.000 0.466 193 N N 1.464 120.273 118.700 0.181 0.000 2.581 193 N HA 0.125 4.864 4.740 -0.002 0.000 0.279 193 N C -0.842 174.701 175.510 0.054 0.000 1.124 193 N CA -0.164 52.911 53.050 0.042 0.000 0.833 193 N CB 1.112 39.564 38.487 -0.057 0.000 1.338 193 N HN 0.341 nan 8.380 nan 0.000 0.533 194 D N 0.806 121.239 120.400 0.055 0.000 2.363 194 D HA -0.055 4.584 4.640 -0.002 0.000 0.226 194 D C 1.643 177.959 176.300 0.027 0.000 1.020 194 D CA 0.775 54.811 54.000 0.059 0.000 0.892 194 D CB 0.197 41.022 40.800 0.042 0.000 0.900 194 D HN 0.706 nan 8.370 nan 0.000 0.531 195 T N -1.999 112.554 114.554 -0.002 0.000 2.995 195 T HA -0.029 4.320 4.350 -0.002 0.000 0.269 195 T C 2.142 176.827 174.700 -0.024 0.000 1.091 195 T CA 0.265 62.352 62.100 -0.022 0.000 1.128 195 T CB -0.211 68.632 68.868 -0.042 0.000 0.891 195 T HN 0.128 nan 8.240 nan 0.000 0.492 196 I N 2.040 122.592 120.570 -0.030 0.000 2.142 196 I HA -0.049 4.120 4.170 -0.002 0.000 0.240 196 I C -0.517 175.613 176.117 0.022 0.000 1.078 196 I CA 1.109 62.380 61.300 -0.049 0.000 1.343 196 I CB -0.935 36.929 38.000 -0.226 0.000 1.046 196 I HN 0.219 nan 8.210 nan 0.000 0.405 197 P HA -0.152 nan 4.420 nan 0.000 0.218 197 P C 1.805 179.116 177.300 0.018 0.000 1.149 197 P CA 1.192 64.328 63.100 0.059 0.000 0.817 197 P CB -0.066 31.682 31.700 0.081 0.000 0.785 198 I N -1.701 118.869 120.570 -0.001 0.000 2.315 198 I HA -0.172 3.997 4.170 -0.002 0.000 0.248 198 I C 1.853 177.925 176.117 -0.075 0.000 1.117 198 I CA 1.585 62.863 61.300 -0.036 0.000 1.404 198 I CB -0.813 37.164 38.000 -0.037 0.000 1.071 198 I HN -0.205 nan 8.210 nan 0.000 0.419 199 L N -0.020 121.163 121.223 -0.066 0.000 2.046 199 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 199 L C 2.587 179.377 176.870 -0.134 0.000 1.077 199 L CA 1.368 56.132 54.840 -0.127 0.000 0.747 199 L CB -0.762 41.296 42.059 -0.001 0.000 0.896 199 L HN 0.319 nan 8.230 nan 0.000 0.432 200 L N -0.346 120.892 121.223 0.025 0.000 2.046 200 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 200 L C 2.218 179.079 176.870 -0.014 0.000 1.077 200 L CA 1.584 56.465 54.840 0.069 0.000 0.747 200 L CB -0.565 41.548 42.059 0.090 0.000 0.896 200 L HN 0.320 nan 8.230 nan 0.000 0.432 201 D N 0.368 120.747 120.400 -0.036 0.000 2.117 201 D HA -0.169 4.470 4.640 -0.002 0.000 0.198 201 D C 2.218 178.466 176.300 -0.086 0.000 0.982 201 D CA 1.013 54.985 54.000 -0.046 0.000 0.828 201 D CB 0.090 40.868 40.800 -0.036 0.000 0.967 201 D HN 0.227 nan 8.370 nan 0.000 0.464 202 I N 0.549 121.036 120.570 -0.139 0.000 2.179 202 I HA -0.242 3.927 4.170 -0.002 0.000 0.242 202 I C 2.505 178.494 176.117 -0.213 0.000 1.088 202 I CA 1.059 62.247 61.300 -0.186 0.000 1.357 202 I CB -0.385 37.460 38.000 -0.258 0.000 1.051 202 I HN 0.088 nan 8.210 nan 0.000 0.409 203 A N 0.120 122.765 122.820 -0.292 0.000 1.940 203 A HA -0.291 4.028 4.320 -0.002 0.000 0.219 203 A C 2.297 179.824 177.584 -0.096 0.000 1.176 203 A CA 2.081 53.960 52.037 -0.264 0.000 0.631 203 A CB -0.657 18.153 19.000 -0.317 0.000 0.814 203 A HN 0.517 nan 8.150 nan 0.000 0.446 204 E N -0.250 119.914 120.200 -0.060 0.000 2.072 204 E HA -0.163 4.186 4.350 -0.002 0.000 0.191 204 E C 1.780 178.363 176.600 -0.029 0.000 0.985 204 E CA 1.220 57.608 56.400 -0.020 0.000 0.801 204 E CB -0.076 29.618 29.700 -0.010 0.000 0.750 204 E HN 0.606 nan 8.360 nan 0.000 0.452 205 K N -0.312 120.058 120.400 -0.050 0.000 2.432 205 K HA -0.030 4.289 4.320 -0.002 0.000 0.196 205 K C 1.371 177.943 176.600 -0.045 0.000 1.038 205 K CA 1.295 57.556 56.287 -0.044 0.000 0.986 205 K CB 0.250 32.720 32.500 -0.050 0.000 0.782 205 K HN 0.175 nan 8.250 nan 0.000 0.485 206 T N -2.601 111.918 114.554 -0.058 0.000 3.223 206 T HA 0.210 4.559 4.350 -0.002 0.000 0.259 206 T C 0.997 175.683 174.700 -0.023 0.000 1.015 206 T CA 0.018 62.089 62.100 -0.049 0.000 0.908 206 T CB 0.513 69.335 68.868 -0.076 0.000 1.054 206 T HN 0.224 nan 8.240 nan 0.000 0.567 207 G N 2.226 111.019 108.800 -0.012 0.000 2.305 207 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.287 207 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.287 207 G C 0.357 175.270 174.900 0.022 0.000 1.036 207 G CA 0.410 45.514 45.100 0.007 0.000 0.887 207 G HN 0.657 nan 8.290 nan 0.000 0.505 208 N N -1.177 117.536 118.700 0.021 0.000 2.184 208 N HA 0.196 4.935 4.740 -0.002 0.000 0.234 208 N C 1.796 177.367 175.510 0.102 0.000 1.282 208 N CA 0.083 53.164 53.050 0.052 0.000 0.877 208 N CB 0.034 38.533 38.487 0.021 0.000 1.184 208 N HN 0.454 nan 8.380 nan 0.000 0.510 209 M N 0.396 120.049 119.600 0.088 0.000 2.156 209 M HA -0.025 4.454 4.480 -0.002 0.000 0.264 209 M C 2.089 178.484 176.300 0.157 0.000 1.067 209 M CA 1.338 56.718 55.300 0.133 0.000 1.131 209 M CB 0.082 32.734 32.600 0.087 0.000 1.368 209 M HN 0.124 nan 8.290 nan 0.000 0.416 210 R N -0.149 120.417 120.500 0.111 0.000 2.075 210 R HA -0.164 4.175 4.340 -0.002 0.000 0.232 210 R C 1.885 178.244 176.300 0.099 0.000 1.126 210 R CA 1.766 57.923 56.100 0.094 0.000 0.963 210 R CB -0.199 30.147 30.300 0.076 0.000 0.858 210 R HN 0.371 nan 8.270 nan 0.000 0.435 211 E N -0.061 120.209 120.200 0.116 0.000 2.077 211 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 211 E C 1.523 178.217 176.600 0.156 0.000 0.989 211 E CA 1.281 57.754 56.400 0.122 0.000 0.800 211 E CB -0.289 29.485 29.700 0.124 0.000 0.746 211 E HN 0.283 nan 8.360 nan 0.000 0.452 212 F N 0.672 120.648 119.950 0.044 0.000 2.102 212 F HA -0.154 4.372 4.527 -0.002 0.000 0.298 212 F C 1.925 177.750 175.800 0.042 0.000 1.105 212 F CA 1.308 59.332 58.000 0.040 0.000 1.239 212 F CB 0.005 39.014 39.000 0.016 0.000 0.991 212 F HN -0.048 nan 8.300 nan 0.000 0.474 213 I N 0.493 121.022 120.570 -0.069 0.000 2.286 213 I HA -0.293 3.876 4.170 -0.002 0.000 0.248 213 I C 1.044 177.098 176.117 -0.104 0.000 1.115 213 I CA 1.173 62.386 61.300 -0.144 0.000 1.392 213 I CB -0.459 37.538 38.000 -0.005 0.000 1.065 213 I HN 0.234 nan 8.210 nan 0.000 0.418 214 N N 0.265 118.949 118.700 -0.027 0.000 2.230 214 N HA 0.028 4.767 4.740 -0.002 0.000 0.202 214 N C 0.439 175.972 175.510 0.039 0.000 1.119 214 N CA 0.103 53.161 53.050 0.014 0.000 0.851 214 N CB 0.400 38.908 38.487 0.036 0.000 0.990 214 N HN 0.017 nan 8.380 nan 0.000 0.497 215 S N 3.156 118.871 115.700 0.024 0.000 2.546 215 S HA 0.090 4.559 4.470 -0.002 0.000 0.290 215 S C -2.302 172.383 174.600 0.142 0.000 1.262 215 S CA -0.833 57.415 58.200 0.079 0.000 1.083 215 S CB 0.358 63.605 63.200 0.078 0.000 0.859 215 S HN 0.126 nan 8.310 nan 0.000 0.495 216 P HA 0.361 nan 4.420 nan 0.000 0.284 216 P C -0.845 176.585 177.300 0.216 0.000 1.253 216 P CA -0.495 62.673 63.100 0.114 0.000 0.800 216 P CB 0.624 32.351 31.700 0.046 0.000 0.961 217 F N 0.627 120.614 119.950 0.062 0.000 2.654 217 F HA 0.838 5.365 4.527 -0.001 0.000 0.334 217 F C -0.268 175.580 175.800 0.080 0.000 1.078 217 F CA -1.551 56.491 58.000 0.071 0.000 0.986 217 F CB 1.508 40.556 39.000 0.079 0.000 1.362 217 F HN 0.364 nan 8.300 nan 0.000 0.498 218 R N -0.013 120.620 120.500 0.221 0.000 2.771 218 R HA 0.712 5.051 4.340 -0.002 0.000 0.274 218 R C -1.934 174.502 176.300 0.228 0.000 0.987 218 R CA -0.750 55.424 56.100 0.123 0.000 0.908 218 R CB 2.247 32.592 30.300 0.074 0.000 1.213 218 R HN 0.793 nan 8.270 nan 0.000 0.468 219 D N 0.767 121.284 120.400 0.195 0.000 2.831 219 D HA 0.074 4.713 4.640 -0.002 0.000 0.240 219 D C 0.411 176.748 176.300 0.060 0.000 1.183 219 D CA -0.783 53.312 54.000 0.158 0.000 1.079 219 D CB 0.042 40.980 40.800 0.231 0.000 1.262 219 D HN 0.188 nan 8.370 nan 0.000 0.634 220 V N -0.991 118.875 119.914 -0.081 0.000 3.306 220 V HA -0.048 4.071 4.120 -0.002 0.000 0.264 220 V C 0.749 176.731 176.094 -0.187 0.000 1.149 220 V CA 1.186 63.389 62.300 -0.162 0.000 1.143 220 V CB -0.771 30.824 31.823 -0.380 0.000 0.767 220 V HN 0.443 nan 8.190 nan 0.000 0.476 221 Y N -1.581 118.740 120.300 0.035 0.000 2.500 221 Y HA 0.339 4.888 4.550 -0.002 0.000 0.284 221 Y C 0.335 175.906 175.900 -0.549 0.000 1.118 221 Y CA -0.538 57.430 58.100 -0.219 0.000 1.241 221 Y CB 0.165 38.423 38.460 -0.336 0.000 1.171 221 Y HN 0.280 nan 8.280 nan 0.000 0.540 222 Y N 0.103 120.482 120.300 0.131 0.000 2.562 222 Y HA 0.551 5.099 4.550 -0.002 0.000 0.345 222 Y C -0.247 175.598 175.900 -0.092 0.000 1.045 222 Y CA -2.056 56.012 58.100 -0.053 0.000 1.028 222 Y CB 1.462 39.880 38.460 -0.069 0.000 1.297 222 Y HN -0.253 nan 8.280 nan 0.000 0.463 223 R N -0.187 120.327 120.500 0.023 0.000 2.873 223 R HA 0.794 5.133 4.340 -0.002 0.000 0.264 223 R C 0.481 176.726 176.300 -0.090 0.000 1.026 223 R CA -0.597 55.477 56.100 -0.043 0.000 1.002 223 R CB 1.688 31.958 30.300 -0.050 0.000 1.174 223 R HN 1.026 nan 8.270 nan 0.000 0.488 224 G N 0.206 108.939 108.800 -0.112 0.000 2.184 224 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.264 224 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.264 224 G C -0.187 174.610 174.900 -0.172 0.000 0.975 224 G CA 0.438 45.477 45.100 -0.102 0.000 0.642 224 G HN 0.658 nan 8.290 nan 0.000 0.536 225 Q N 0.840 120.393 119.800 -0.411 0.000 2.395 225 Q HA 0.476 4.815 4.340 -0.002 0.000 0.271 225 Q C 0.762 176.505 176.000 -0.428 0.000 1.026 225 Q CA 0.939 56.384 55.803 -0.598 0.000 0.900 225 Q CB 0.647 28.748 28.738 -1.062 0.000 1.266 225 Q HN 0.645 nan 8.270 nan 0.000 0.430 226 T N -2.753 111.880 114.554 0.131 0.000 2.864 226 T HA 0.591 4.941 4.350 -0.002 0.000 0.289 226 T C 0.776 175.684 174.700 0.347 0.000 1.082 226 T CA -0.392 61.865 62.100 0.260 0.000 1.009 226 T CB 1.319 70.273 68.868 0.144 0.000 1.234 226 T HN 0.529 nan 8.240 nan 0.000 0.526 227 A N 0.257 123.204 122.820 0.211 0.000 1.948 227 A HA -0.028 4.291 4.320 -0.002 0.000 0.220 227 A C 2.114 179.730 177.584 0.052 0.000 1.177 227 A CA 1.879 53.967 52.037 0.084 0.000 0.636 227 A CB -1.093 17.867 19.000 -0.066 0.000 0.815 227 A HN 0.816 nan 8.150 nan 0.000 0.449 228 L N -0.623 120.603 121.223 0.006 0.000 2.027 228 L HA -0.126 4.213 4.340 -0.002 0.000 0.206 228 L C 2.195 179.027 176.870 -0.062 0.000 1.074 228 L CA 2.505 57.309 54.840 -0.059 0.000 0.745 228 L CB -1.125 40.852 42.059 -0.137 0.000 0.898 228 L HN 0.575 nan 8.230 nan 0.000 0.433 229 H N -0.678 118.391 119.070 -0.000 0.000 2.319 229 H HA -0.200 4.355 4.556 -0.002 0.000 0.297 229 H C 2.259 177.574 175.328 -0.022 0.000 1.097 229 H CA 2.424 58.448 56.048 -0.041 0.000 1.285 229 H CB -0.241 29.487 29.762 -0.056 0.000 1.368 229 H HN 0.345 nan 8.280 nan 0.000 0.495 230 I N 0.264 120.943 120.570 0.182 0.000 2.179 230 I HA -0.286 3.883 4.170 -0.002 0.000 0.242 230 I C 2.733 178.888 176.117 0.064 0.000 1.088 230 I CA 0.974 62.350 61.300 0.127 0.000 1.357 230 I CB -0.478 37.601 38.000 0.131 0.000 1.051 230 I HN 0.339 nan 8.210 nan 0.000 0.409 231 A N 0.974 123.824 122.820 0.050 0.000 1.978 231 A HA -0.161 4.158 4.320 -0.002 0.000 0.220 231 A C 2.281 179.886 177.584 0.035 0.000 1.170 231 A CA 1.518 53.589 52.037 0.057 0.000 0.636 231 A CB -0.711 18.328 19.000 0.065 0.000 0.810 231 A HN 0.409 nan 8.150 nan 0.000 0.448 232 I N -0.606 119.967 120.570 0.005 0.000 2.235 232 I HA -0.188 3.981 4.170 -0.002 0.000 0.241 232 I C 2.540 178.636 176.117 -0.035 0.000 1.085 232 I CA 1.551 62.838 61.300 -0.022 0.000 1.378 232 I CB -0.356 37.613 38.000 -0.051 0.000 1.076 232 I HN 0.502 nan 8.210 nan 0.000 0.415 233 E N 1.730 121.906 120.200 -0.040 0.000 2.085 233 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 233 E C 2.097 178.685 176.600 -0.019 0.000 0.994 233 E CA 1.529 57.900 56.400 -0.049 0.000 0.801 233 E CB -0.202 29.471 29.700 -0.045 0.000 0.743 233 E HN 0.195 nan 8.360 nan 0.000 0.453 234 R N 0.470 120.975 120.500 0.008 0.000 2.307 234 R HA 0.138 4.477 4.340 -0.002 0.000 0.199 234 R C 0.340 176.648 176.300 0.014 0.000 1.000 234 R CA 0.809 56.919 56.100 0.018 0.000 1.023 234 R CB -0.432 29.893 30.300 0.042 0.000 0.908 234 R HN 0.303 nan 8.270 nan 0.000 0.473 235 R N -1.196 119.306 120.500 0.003 0.000 3.654 235 R HA -0.143 4.196 4.340 -0.002 0.000 0.302 235 R C -0.476 175.830 176.300 0.011 0.000 1.166 235 R CA 0.729 56.827 56.100 -0.005 0.000 0.810 235 R CB -2.861 27.427 30.300 -0.019 0.000 1.323 235 R HN 0.183 nan 8.270 nan 0.000 0.478 236 C N 1.205 120.524 119.300 0.033 0.000 2.170 236 C HA 0.219 4.678 4.460 -0.002 0.000 0.339 236 C C 1.959 176.950 174.990 0.003 0.000 1.056 236 C CA -0.645 58.399 59.018 0.043 0.000 1.535 236 C CB 0.093 27.925 27.740 0.154 0.000 1.785 236 C HN 0.551 nan 8.230 nan 0.000 0.440 237 K N 2.047 122.426 120.400 -0.034 0.000 2.152 237 K HA -0.217 4.102 4.320 -0.002 0.000 0.206 237 K C 2.121 178.615 176.600 -0.177 0.000 1.048 237 K CA 1.697 57.927 56.287 -0.095 0.000 0.933 237 K CB -0.340 32.116 32.500 -0.073 0.000 0.721 237 K HN 0.930 nan 8.250 nan 0.000 0.447 238 H N -0.773 118.142 119.070 -0.258 0.000 2.357 238 H HA -0.150 4.405 4.556 -0.002 0.000 0.301 238 H C 1.338 176.477 175.328 -0.314 0.000 1.082 238 H CA 1.836 57.677 56.048 -0.344 0.000 1.342 238 H CB 0.063 29.553 29.762 -0.453 0.000 1.389 238 H HN 0.257 nan 8.280 nan 0.000 0.511 239 Y N 0.315 120.515 120.300 -0.167 0.000 2.314 239 Y HA -0.100 4.449 4.550 -0.001 0.000 0.293 239 Y C 2.967 178.758 175.900 -0.182 0.000 1.129 239 Y CA 0.663 58.653 58.100 -0.183 0.000 1.201 239 Y CB -0.622 37.808 38.460 -0.050 0.000 0.999 239 Y HN 0.007 nan 8.280 nan 0.000 0.541 240 V N 0.241 120.134 119.914 -0.036 0.000 2.287 240 V HA -0.308 3.811 4.120 -0.002 0.000 0.248 240 V C 2.070 178.078 176.094 -0.144 0.000 1.053 240 V CA 2.172 64.430 62.300 -0.071 0.000 1.027 240 V CB -0.513 31.264 31.823 -0.078 0.000 0.646 240 V HN 0.412 nan 8.190 nan 0.000 0.447 241 E N -0.232 119.745 120.200 -0.371 0.000 2.028 241 E HA -0.201 4.148 4.350 -0.002 0.000 0.191 241 E C 2.299 178.786 176.600 -0.188 0.000 0.988 241 E CA 1.326 57.450 56.400 -0.461 0.000 0.799 241 E CB -0.256 29.074 29.700 -0.616 0.000 0.755 241 E HN 0.476 nan 8.360 nan 0.000 0.447 242 L N 1.046 122.121 121.223 -0.248 0.000 2.021 242 L HA -0.259 4.080 4.340 -0.002 0.000 0.215 242 L C 2.298 179.124 176.870 -0.073 0.000 1.074 242 L CA 1.436 56.178 54.840 -0.163 0.000 0.760 242 L CB -0.155 41.810 42.059 -0.156 0.000 0.889 242 L HN 0.221 nan 8.230 nan 0.000 0.433 243 L N -1.547 119.651 121.223 -0.042 0.000 2.095 243 L HA -0.167 4.172 4.340 -0.002 0.000 0.204 243 L C 2.468 179.337 176.870 -0.002 0.000 1.080 243 L CA 0.605 55.435 54.840 -0.017 0.000 0.759 243 L CB -0.394 41.656 42.059 -0.015 0.000 0.914 243 L HN 0.081 nan 8.230 nan 0.000 0.439 244 V N 0.039 119.973 119.914 0.033 0.000 2.287 244 V HA -0.308 3.811 4.120 -0.002 0.000 0.248 244 V C 2.324 178.427 176.094 0.016 0.000 1.053 244 V CA 1.888 64.241 62.300 0.088 0.000 1.027 244 V CB -0.536 31.423 31.823 0.228 0.000 0.646 244 V HN 0.454 nan 8.190 nan 0.000 0.447 245 E N -0.191 119.957 120.200 -0.087 0.000 2.160 245 E HA -0.223 4.126 4.350 -0.002 0.000 0.195 245 E C 1.818 178.142 176.600 -0.461 0.000 0.991 245 E CA 1.116 57.290 56.400 -0.377 0.000 0.810 245 E CB -0.082 29.497 29.700 -0.200 0.000 0.742 245 E HN 0.568 nan 8.360 nan 0.000 0.466 246 K N -1.094 119.201 120.400 -0.175 0.000 2.397 246 K HA 0.161 4.481 4.320 -0.002 0.000 0.202 246 K C 0.447 177.057 176.600 0.016 0.000 1.022 246 K CA 0.438 56.681 56.287 -0.073 0.000 1.141 246 K CB 1.381 33.866 32.500 -0.025 0.000 0.857 246 K HN 0.186 nan 8.250 nan 0.000 0.514 247 G N 1.255 110.085 108.800 0.051 0.000 2.141 247 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.164 247 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.164 247 G C 0.121 175.064 174.900 0.073 0.000 1.009 247 G CA -0.252 44.918 45.100 0.118 0.000 0.677 247 G HN 0.369 nan 8.290 nan 0.000 0.508 248 A N 0.263 123.111 122.820 0.045 0.000 2.565 248 A HA 0.420 4.739 4.320 -0.002 0.000 0.237 248 A C 0.627 178.219 177.584 0.013 0.000 1.053 248 A CA 0.849 52.896 52.037 0.017 0.000 0.755 248 A CB 0.276 19.274 19.000 -0.004 0.000 0.980 248 A HN 0.601 nan 8.150 nan 0.000 0.506 249 D N 2.270 122.671 120.400 0.002 0.000 2.349 249 D HA 0.159 4.798 4.640 -0.002 0.000 0.266 249 D C 1.265 177.526 176.300 -0.065 0.000 1.293 249 D CA 0.384 54.382 54.000 -0.003 0.000 0.926 249 D CB 0.611 41.427 40.800 0.027 0.000 1.090 249 D HN 0.390 nan 8.370 nan 0.000 0.502 250 V N 2.393 122.225 119.914 -0.136 0.000 3.461 250 V HA 0.031 4.150 4.120 -0.002 0.000 0.267 250 V C 0.934 176.804 176.094 -0.373 0.000 1.186 250 V CA 0.850 62.987 62.300 -0.271 0.000 1.154 250 V CB -0.537 31.086 31.823 -0.333 0.000 0.802 250 V HN 0.526 nan 8.190 nan 0.000 0.474 251 H N 0.746 119.812 119.070 -0.007 0.000 2.512 251 H HA 0.642 5.197 4.556 -0.002 0.000 0.276 251 H C 1.053 176.397 175.328 0.026 0.000 1.126 251 H CA 0.043 56.096 56.048 0.009 0.000 1.060 251 H CB 0.446 30.215 29.762 0.012 0.000 1.646 251 H HN 0.556 nan 8.280 nan 0.000 0.571 252 A N 1.286 124.160 122.820 0.090 0.000 2.511 252 A HA 0.155 4.475 4.320 -0.002 0.000 0.242 252 A C 0.344 178.068 177.584 0.232 0.000 1.069 252 A CA -0.003 52.110 52.037 0.127 0.000 0.763 252 A CB 0.340 19.396 19.000 0.094 0.000 1.001 252 A HN 0.388 nan 8.150 nan 0.000 0.498 253 Q N 0.832 120.741 119.800 0.182 0.000 2.347 253 Q HA 0.502 4.841 4.340 -0.002 0.000 0.262 253 Q C -0.292 175.727 176.000 0.032 0.000 0.980 253 Q CA -0.386 55.497 55.803 0.133 0.000 0.867 253 Q CB 1.838 30.615 28.738 0.065 0.000 1.242 253 Q HN 0.822 nan 8.270 nan 0.000 0.453 254 A N 4.120 126.875 122.820 -0.107 0.000 2.391 254 A HA 0.343 4.662 4.320 -0.002 0.000 0.316 254 A C -0.353 177.137 177.584 -0.155 0.000 1.381 254 A CA -0.402 51.447 52.037 -0.313 0.000 0.998 254 A CB 0.081 18.639 19.000 -0.736 0.000 1.147 254 A HN 0.688 nan 8.150 nan 0.000 0.545 255 R N 1.702 122.160 120.500 -0.071 0.000 2.349 255 R HA 0.462 4.802 4.340 -0.002 0.000 0.299 255 R C 0.798 177.018 176.300 -0.133 0.000 1.027 255 R CA 0.084 56.140 56.100 -0.072 0.000 0.958 255 R CB 1.475 31.736 30.300 -0.065 0.000 1.047 255 R HN 0.735 nan 8.270 nan 0.000 0.468 256 G N 2.476 111.042 108.800 -0.389 0.000 2.406 256 G HA2 0.131 4.091 3.960 -0.002 0.000 0.251 256 G HA3 0.131 4.091 3.960 -0.002 0.000 0.251 256 G C -0.322 174.234 174.900 -0.574 0.000 1.271 256 G CA -0.520 43.931 45.100 -1.082 0.000 0.859 256 G HN 0.469 nan 8.290 nan 0.000 0.540 257 R N 0.407 120.639 120.500 -0.447 0.000 2.540 257 R HA 0.583 4.922 4.340 -0.002 0.000 0.287 257 R C -0.691 175.560 176.300 -0.081 0.000 0.980 257 R CA -0.455 55.471 56.100 -0.291 0.000 0.966 257 R CB 1.485 31.615 30.300 -0.284 0.000 1.106 257 R HN 0.613 nan 8.270 nan 0.000 0.480 258 F N -1.399 118.331 119.950 -0.367 0.000 2.613 258 F HA 0.522 5.048 4.527 -0.001 0.000 0.314 258 F C -0.586 174.880 175.800 -0.557 0.000 1.075 258 F CA -1.141 56.713 58.000 -0.243 0.000 0.945 258 F CB 0.993 39.990 39.000 -0.006 0.000 1.310 258 F HN 0.337 nan 8.300 nan 0.000 0.467 259 F N -0.487 119.565 119.950 0.169 0.000 2.767 259 F HA 0.307 4.833 4.527 -0.000 0.000 0.323 259 F C 0.568 176.436 175.800 0.112 0.000 1.091 259 F CA -0.243 57.791 58.000 0.055 0.000 1.192 259 F CB 0.298 39.311 39.000 0.022 0.000 1.056 259 F HN 0.331 nan 8.300 nan 0.000 0.571 260 Q N 1.053 121.053 119.800 0.333 0.000 2.227 260 Q HA 0.255 4.594 4.340 -0.002 0.000 0.245 260 Q C -1.588 174.559 176.000 0.245 0.000 0.926 260 Q CA -1.983 53.958 55.803 0.231 0.000 0.895 260 Q CB 0.690 29.528 28.738 0.167 0.000 1.230 260 Q HN -0.064 nan 8.270 nan 0.000 0.450 261 P HA -0.196 nan 4.420 nan 0.000 0.219 261 P C -0.430 176.955 177.300 0.141 0.000 1.158 261 P CA 1.851 65.028 63.100 0.129 0.000 0.895 261 P CB 0.344 32.087 31.700 0.073 0.000 0.792 262 K N -0.425 120.015 120.400 0.066 0.000 2.270 262 K HA 0.203 4.523 4.320 -0.002 0.000 0.255 262 K C -0.619 175.873 176.600 -0.180 0.000 0.936 262 K CA -1.057 55.189 56.287 -0.069 0.000 0.809 262 K CB 0.204 32.659 32.500 -0.076 0.000 1.131 262 K HN -0.193 nan 8.250 nan 0.000 0.427 263 D N 3.279 123.298 120.400 -0.636 0.000 2.660 263 D HA -0.122 4.517 4.640 -0.002 0.000 0.253 263 D C 0.666 176.829 176.300 -0.229 0.000 1.256 263 D CA 0.461 54.028 54.000 -0.722 0.000 0.914 263 D CB 0.740 40.945 40.800 -0.992 0.000 1.137 263 D HN 0.559 nan 8.370 nan 0.000 0.542 264 E N 3.454 123.639 120.200 -0.024 0.000 2.482 264 E HA -0.008 4.341 4.350 -0.002 0.000 0.196 264 E C 1.223 177.799 176.600 -0.040 0.000 1.047 264 E CA 0.599 57.000 56.400 0.002 0.000 0.869 264 E CB -0.454 29.297 29.700 0.085 0.000 0.836 264 E HN 0.635 nan 8.360 nan 0.000 0.520 265 G N 0.781 109.517 108.800 -0.107 0.000 2.198 265 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.257 265 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.257 265 G C 0.832 175.593 174.900 -0.231 0.000 1.042 265 G CA 0.323 45.234 45.100 -0.316 0.000 0.791 265 G HN 0.565 nan 8.290 nan 0.000 0.502 266 G N -0.565 108.240 108.800 0.008 0.000 2.534 266 G HA2 0.318 4.277 3.960 -0.002 0.000 0.217 266 G HA3 0.318 4.277 3.960 -0.002 0.000 0.217 266 G C 0.747 175.773 174.900 0.210 0.000 1.128 266 G CA 0.998 46.205 45.100 0.178 0.000 0.784 266 G HN 1.175 nan 8.290 nan 0.000 0.542 267 Y N -1.867 118.507 120.300 0.123 0.000 2.320 267 Y HA 0.657 5.206 4.550 -0.002 0.000 0.324 267 Y C -0.330 175.646 175.900 0.126 0.000 1.190 267 Y CA -3.501 54.580 58.100 -0.030 0.000 1.215 267 Y CB 0.554 38.847 38.460 -0.278 0.000 1.221 267 Y HN -0.089 nan 8.280 nan 0.000 0.486 268 F N 4.950 124.999 119.950 0.165 0.000 2.494 268 F HA 0.180 4.706 4.527 -0.002 0.000 0.369 268 F C -0.724 175.367 175.800 0.485 0.000 1.098 268 F CA -1.201 56.963 58.000 0.272 0.000 1.154 268 F CB -0.432 38.750 39.000 0.304 0.000 1.103 268 F HN 0.591 nan 8.300 nan 0.000 0.549 269 Y N 8.905 129.034 120.300 -0.284 0.000 2.436 269 Y HA 0.266 4.815 4.550 -0.002 0.000 0.343 269 Y C -0.309 175.238 175.900 -0.588 0.000 1.008 269 Y CA -1.067 56.852 58.100 -0.302 0.000 1.241 269 Y CB 0.190 38.540 38.460 -0.183 0.000 1.153 269 Y HN 0.559 nan 8.280 nan 0.000 0.521 270 F N 2.640 122.035 119.950 -0.925 0.000 2.775 270 F HA 0.520 5.046 4.527 -0.002 0.000 0.313 270 F C 0.972 176.365 175.800 -0.680 0.000 1.121 270 F CA -0.601 56.944 58.000 -0.758 0.000 1.206 270 F CB 0.285 39.033 39.000 -0.420 0.000 1.052 270 F HN 0.617 nan 8.300 nan 0.000 0.524 271 G N 0.722 108.661 108.800 -1.435 0.000 2.137 271 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.237 271 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.237 271 G C 0.389 175.097 174.900 -0.319 0.000 1.002 271 G CA 0.389 45.043 45.100 -0.744 0.000 0.702 271 G HN 0.507 nan 8.290 nan 0.000 0.515 272 E N -2.443 117.425 120.200 -0.552 0.000 5.235 272 E HA -0.294 4.055 4.350 -0.002 0.000 0.181 272 E C 1.047 177.779 176.600 0.221 0.000 1.139 272 E CA 1.801 58.063 56.400 -0.230 0.000 1.955 272 E CB -0.995 28.666 29.700 -0.065 0.000 1.828 272 E HN 0.675 nan 8.360 nan 0.000 0.385 273 L N 0.426 121.795 121.223 0.243 0.000 2.399 273 L HA 0.191 4.530 4.340 -0.002 0.000 0.265 273 L C -1.558 175.470 176.870 0.263 0.000 1.089 273 L CA -1.758 53.240 54.840 0.263 0.000 0.802 273 L CB 0.324 42.491 42.059 0.180 0.000 1.180 273 L HN -0.185 nan 8.230 nan 0.000 0.454 274 P HA -0.194 nan 4.420 nan 0.000 0.215 274 P C 1.516 178.819 177.300 0.005 0.000 1.157 274 P CA 0.913 63.983 63.100 -0.051 0.000 0.868 274 P CB 0.215 31.811 31.700 -0.173 0.000 0.788 275 L N -0.624 120.615 121.223 0.028 0.000 2.017 275 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 275 L C 2.173 179.079 176.870 0.060 0.000 1.073 275 L CA 2.027 56.890 54.840 0.038 0.000 0.745 275 L CB -1.408 40.681 42.059 0.050 0.000 0.894 275 L HN -0.129 nan 8.230 nan 0.000 0.432 276 S N -0.473 115.286 115.700 0.097 0.000 2.383 276 S HA -0.193 4.276 4.470 -0.002 0.000 0.229 276 S C 1.824 176.509 174.600 0.141 0.000 1.030 276 S CA 1.534 59.803 58.200 0.116 0.000 1.002 276 S CB -0.608 62.661 63.200 0.116 0.000 0.829 276 S HN 0.435 nan 8.310 nan 0.000 0.467 277 L N 1.901 123.198 121.223 0.123 0.000 2.046 277 L HA -0.030 4.309 4.340 -0.002 0.000 0.208 277 L C 2.349 179.184 176.870 -0.058 0.000 1.077 277 L CA 1.902 56.670 54.840 -0.120 0.000 0.747 277 L CB -1.083 40.739 42.059 -0.394 0.000 0.896 277 L HN 0.250 nan 8.230 nan 0.000 0.432 278 A N -0.684 122.122 122.820 -0.023 0.000 1.898 278 A HA -0.064 4.255 4.320 -0.002 0.000 0.216 278 A C 2.443 180.033 177.584 0.010 0.000 1.181 278 A CA 1.743 53.770 52.037 -0.017 0.000 0.620 278 A CB -1.116 17.880 19.000 -0.007 0.000 0.819 278 A HN 0.563 nan 8.150 nan 0.000 0.442 279 A N -0.895 121.953 122.820 0.047 0.000 1.858 279 A HA -0.184 4.135 4.320 -0.002 0.000 0.216 279 A C 2.238 179.949 177.584 0.211 0.000 1.190 279 A CA 1.725 53.822 52.037 0.100 0.000 0.617 279 A CB -1.276 17.777 19.000 0.089 0.000 0.827 279 A HN 0.617 nan 8.150 nan 0.000 0.443 280 C N -0.279 119.149 119.300 0.214 0.000 2.456 280 C HA 0.028 4.487 4.460 -0.002 0.000 0.279 280 C C 2.414 177.604 174.990 0.333 0.000 1.427 280 C CA 1.308 60.533 59.018 0.345 0.000 1.778 280 C CB -1.380 26.540 27.740 0.300 0.000 1.842 280 C HN 0.761 nan 8.230 nan 0.000 0.531 281 T N -2.413 112.214 114.554 0.123 0.000 3.186 281 T HA 0.142 4.491 4.350 -0.002 0.000 0.257 281 T C 0.384 174.971 174.700 -0.189 0.000 1.029 281 T CA -0.007 62.079 62.100 -0.024 0.000 0.916 281 T CB -0.871 67.973 68.868 -0.040 0.000 1.041 281 T HN 0.655 nan 8.240 nan 0.000 0.562 282 N N 1.492 120.049 118.700 -0.239 0.000 2.696 282 N HA -0.175 4.564 4.740 -0.002 0.000 0.256 282 N C -0.847 174.530 175.510 -0.222 0.000 1.031 282 N CA 0.182 53.008 53.050 -0.373 0.000 0.730 282 N CB -0.538 37.434 38.487 -0.859 0.000 0.894 282 N HN 0.687 nan 8.380 nan 0.000 0.544 283 Q N -0.141 119.580 119.800 -0.133 0.000 2.849 283 Q HA 0.197 4.536 4.340 -0.002 0.000 0.289 283 Q C -1.762 174.170 176.000 -0.114 0.000 1.012 283 Q CA -1.593 54.139 55.803 -0.119 0.000 0.899 283 Q CB 1.275 29.971 28.738 -0.070 0.000 1.235 283 Q HN 0.367 nan 8.270 nan 0.000 0.457 284 P HA -0.196 nan 4.420 nan 0.000 0.220 284 P C 0.708 177.953 177.300 -0.092 0.000 1.148 284 P CA 1.322 64.301 63.100 -0.202 0.000 0.803 284 P CB 0.323 31.911 31.700 -0.187 0.000 0.782 285 H N -0.483 118.622 119.070 0.057 0.000 2.389 285 H HA 0.059 4.614 4.556 -0.002 0.000 0.299 285 H C 2.211 177.618 175.328 0.132 0.000 1.081 285 H CA 0.711 56.845 56.048 0.143 0.000 1.345 285 H CB -0.848 28.968 29.762 0.091 0.000 1.393 285 H HN 0.191 nan 8.280 nan 0.000 0.520 286 I N -0.180 120.496 120.570 0.177 0.000 2.353 286 I HA -0.176 3.993 4.170 -0.002 0.000 0.248 286 I C 2.330 178.522 176.117 0.125 0.000 1.119 286 I CA 0.475 61.863 61.300 0.148 0.000 1.417 286 I CB -0.122 37.918 38.000 0.066 0.000 1.078 286 I HN 0.007 nan 8.210 nan 0.000 0.421 287 V N 0.707 120.635 119.914 0.024 0.000 2.295 287 V HA -0.304 3.815 4.120 -0.002 0.000 0.246 287 V C 2.543 178.626 176.094 -0.018 0.000 1.049 287 V CA 1.875 64.150 62.300 -0.043 0.000 1.024 287 V CB -0.898 30.839 31.823 -0.143 0.000 0.648 287 V HN 0.416 nan 8.190 nan 0.000 0.447 288 H N -1.403 117.731 119.070 0.106 0.000 2.319 288 H HA -0.204 4.352 4.556 -0.002 0.000 0.299 288 H C 2.169 177.546 175.328 0.082 0.000 1.092 288 H CA 2.298 58.403 56.048 0.094 0.000 1.302 288 H CB -0.613 29.225 29.762 0.127 0.000 1.373 288 H HN 0.573 nan 8.280 nan 0.000 0.497 289 Y N 1.367 121.760 120.300 0.155 0.000 2.128 289 Y HA -0.198 4.351 4.550 -0.001 0.000 0.284 289 Y C 2.580 178.511 175.900 0.051 0.000 1.154 289 Y CA 1.237 59.385 58.100 0.080 0.000 1.149 289 Y CB -0.674 37.817 38.460 0.052 0.000 0.976 289 Y HN 0.021 nan 8.280 nan 0.000 0.505 290 L N -0.479 120.748 121.223 0.007 0.000 2.046 290 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 290 L C 2.535 179.328 176.870 -0.128 0.000 1.077 290 L CA 2.071 56.862 54.840 -0.081 0.000 0.747 290 L CB -0.905 41.166 42.059 0.020 0.000 0.896 290 L HN 0.423 nan 8.230 nan 0.000 0.432 291 T N -4.418 110.104 114.554 -0.052 0.000 3.043 291 T HA -0.038 4.311 4.350 -0.002 0.000 0.263 291 T C 1.393 176.063 174.700 -0.050 0.000 1.094 291 T CA 0.638 62.728 62.100 -0.017 0.000 1.127 291 T CB 0.034 68.927 68.868 0.041 0.000 0.905 291 T HN 0.364 nan 8.240 nan 0.000 0.490 292 E N 1.150 121.297 120.200 -0.089 0.000 2.511 292 E HA 0.172 4.521 4.350 -0.002 0.000 0.209 292 E C 0.169 176.682 176.600 -0.146 0.000 0.986 292 E CA -0.402 55.948 56.400 -0.082 0.000 0.974 292 E CB 0.229 29.917 29.700 -0.019 0.000 1.030 292 E HN 0.777 nan 8.360 nan 0.000 0.490 293 N N -0.526 117.991 118.700 -0.305 0.000 2.415 293 N HA 0.025 4.764 4.740 -0.002 0.000 0.248 293 N C 1.044 176.465 175.510 -0.148 0.000 1.271 293 N CA 0.324 53.169 53.050 -0.343 0.000 0.913 293 N CB 0.818 38.784 38.487 -0.868 0.000 1.129 293 N HN -0.068 nan 8.380 nan 0.000 0.444 294 G N -1.394 107.375 108.800 -0.052 0.000 2.920 294 G HA2 -0.141 3.819 3.960 -0.002 0.000 0.208 294 G HA3 -0.141 3.819 3.960 -0.002 0.000 0.208 294 G C 0.872 175.797 174.900 0.041 0.000 1.159 294 G CA 0.389 45.489 45.100 -0.001 0.000 0.784 294 G HN 0.845 nan 8.290 nan 0.000 0.535 295 H N -0.887 118.150 119.070 -0.054 0.000 2.393 295 H HA 0.407 4.962 4.556 -0.001 0.000 0.301 295 H C 0.201 175.509 175.328 -0.034 0.000 1.019 295 H CA 0.634 56.666 56.048 -0.025 0.000 1.311 295 H CB 0.728 30.493 29.762 0.005 0.000 1.475 295 H HN -0.058 nan 8.280 nan 0.000 0.572 296 K N 1.138 121.530 120.400 -0.014 0.000 2.616 296 K HA 0.171 4.490 4.320 -0.002 0.000 0.255 296 K C -1.583 174.974 176.600 -0.073 0.000 0.995 296 K CA -0.336 55.916 56.287 -0.058 0.000 0.860 296 K CB 1.882 34.386 32.500 0.007 0.000 1.264 296 K HN 0.429 nan 8.250 nan 0.000 0.451 297 Q N 1.470 121.231 119.800 -0.066 0.000 2.256 297 Q HA 0.556 4.895 4.340 -0.002 0.000 0.257 297 Q C -0.309 175.656 176.000 -0.058 0.000 0.936 297 Q CA -0.832 54.929 55.803 -0.070 0.000 0.903 297 Q CB 1.825 30.543 28.738 -0.033 0.000 1.263 297 Q HN 0.615 nan 8.270 nan 0.000 0.440 298 A N 2.235 124.990 122.820 -0.108 0.000 2.450 298 A HA 0.074 4.393 4.320 -0.002 0.000 0.255 298 A C -0.353 177.303 177.584 0.120 0.000 1.096 298 A CA -0.313 51.649 52.037 -0.125 0.000 0.778 298 A CB 0.205 19.126 19.000 -0.131 0.000 1.031 298 A HN 0.667 nan 8.150 nan 0.000 0.494 299 D N 2.509 123.112 120.400 0.338 0.000 2.325 299 D HA 0.215 4.854 4.640 -0.002 0.000 0.251 299 D C 1.095 177.500 176.300 0.176 0.000 1.196 299 D CA -0.132 54.024 54.000 0.260 0.000 0.866 299 D CB 0.489 41.390 40.800 0.169 0.000 1.101 299 D HN 0.438 nan 8.370 nan 0.000 0.476 300 L N 3.434 124.758 121.223 0.168 0.000 2.189 300 L HA -0.182 4.157 4.340 -0.002 0.000 0.214 300 L C 2.150 179.033 176.870 0.021 0.000 1.097 300 L CA 1.167 56.073 54.840 0.109 0.000 0.764 300 L CB -0.131 42.033 42.059 0.175 0.000 0.900 300 L HN 0.380 nan 8.230 nan 0.000 0.436 301 R N -0.822 119.635 120.500 -0.071 0.000 2.299 301 R HA 0.007 4.346 4.340 -0.002 0.000 0.197 301 R C 0.776 177.024 176.300 -0.087 0.000 0.971 301 R CA -0.305 55.719 56.100 -0.127 0.000 1.030 301 R CB -0.087 30.039 30.300 -0.290 0.000 0.932 301 R HN 0.061 nan 8.270 nan 0.000 0.477 302 R N 2.013 122.478 120.500 -0.058 0.000 2.570 302 R HA -0.013 4.326 4.340 -0.002 0.000 0.277 302 R C -0.592 175.696 176.300 -0.021 0.000 1.039 302 R CA 0.865 56.921 56.100 -0.073 0.000 1.065 302 R CB 0.368 30.639 30.300 -0.047 0.000 0.964 302 R HN 0.073 nan 8.270 nan 0.000 0.428 303 Q N 1.949 121.726 119.800 -0.037 0.000 2.342 303 Q HA 0.233 4.572 4.340 -0.002 0.000 0.267 303 Q C -0.725 175.270 176.000 -0.009 0.000 1.038 303 Q CA -1.025 54.772 55.803 -0.011 0.000 0.832 303 Q CB 2.012 30.733 28.738 -0.028 0.000 1.323 303 Q HN 0.758 nan 8.270 nan 0.000 0.448 304 D N -0.199 120.210 120.400 0.015 0.000 2.507 304 D HA 0.015 4.654 4.640 -0.002 0.000 0.280 304 D C 0.924 177.232 176.300 0.013 0.000 1.219 304 D CA -0.191 53.826 54.000 0.028 0.000 1.085 304 D CB 0.127 40.962 40.800 0.059 0.000 1.134 304 D HN 0.458 nan 8.370 nan 0.000 0.583 305 S N -1.297 114.416 115.700 0.023 0.000 2.474 305 S HA -0.122 4.347 4.470 -0.002 0.000 0.235 305 S C 1.374 175.965 174.600 -0.014 0.000 0.997 305 S CA 0.395 58.597 58.200 0.003 0.000 0.949 305 S CB -0.429 62.775 63.200 0.006 0.000 0.766 305 S HN 0.485 nan 8.310 nan 0.000 0.517 306 R N 0.527 121.021 120.500 -0.011 0.000 2.334 306 R HA 0.285 4.624 4.340 -0.002 0.000 0.216 306 R C 1.476 177.721 176.300 -0.091 0.000 0.905 306 R CA 0.375 56.441 56.100 -0.057 0.000 1.064 306 R CB -0.139 30.113 30.300 -0.080 0.000 1.046 306 R HN 0.560 nan 8.270 nan 0.000 0.508 307 G N 1.656 110.411 108.800 -0.075 0.000 2.148 307 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.254 307 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.254 307 G C -0.261 174.522 174.900 -0.194 0.000 0.981 307 G CA -0.128 44.906 45.100 -0.110 0.000 0.670 307 G HN 0.268 nan 8.290 nan 0.000 0.528 308 N N 1.478 120.085 118.700 -0.155 0.000 2.458 308 N HA 0.462 5.201 4.740 -0.002 0.000 0.270 308 N C 0.994 176.548 175.510 0.074 0.000 1.102 308 N CA 0.743 53.702 53.050 -0.151 0.000 0.967 308 N CB 1.234 39.761 38.487 0.066 0.000 1.078 308 N HN 0.617 nan 8.380 nan 0.000 0.471 309 T N -1.941 112.782 114.554 0.282 0.000 2.770 309 T HA 0.104 4.453 4.350 -0.002 0.000 0.281 309 T C 1.465 176.255 174.700 0.149 0.000 0.981 309 T CA -0.653 61.564 62.100 0.196 0.000 0.955 309 T CB 0.519 69.493 68.868 0.176 0.000 1.060 309 T HN 0.117 nan 8.240 nan 0.000 0.531 310 V N 0.792 120.747 119.914 0.069 0.000 2.469 310 V HA -0.091 4.028 4.120 -0.002 0.000 0.251 310 V C 2.345 178.449 176.094 0.015 0.000 1.064 310 V CA 1.816 64.141 62.300 0.041 0.000 1.066 310 V CB -1.063 30.771 31.823 0.019 0.000 0.667 310 V HN 0.778 nan 8.190 nan 0.000 0.461 311 L N -1.021 120.163 121.223 -0.065 0.000 2.109 311 L HA -0.106 4.233 4.340 -0.002 0.000 0.207 311 L C 2.631 179.519 176.870 0.030 0.000 1.086 311 L CA 1.591 56.336 54.840 -0.159 0.000 0.760 311 L CB -1.056 40.733 42.059 -0.450 0.000 0.910 311 L HN 0.418 nan 8.230 nan 0.000 0.437 312 H N 0.165 119.282 119.070 0.077 0.000 2.353 312 H HA -0.086 4.469 4.556 -0.002 0.000 0.300 312 H C 2.322 177.726 175.328 0.127 0.000 1.090 312 H CA 1.560 57.676 56.048 0.114 0.000 1.327 312 H CB 0.059 29.881 29.762 0.100 0.000 1.383 312 H HN 0.348 nan 8.280 nan 0.000 0.508 313 A N 1.048 124.001 122.820 0.222 0.000 1.972 313 A HA -0.091 4.228 4.320 -0.002 0.000 0.219 313 A C 2.666 180.306 177.584 0.094 0.000 1.169 313 A CA 0.837 52.937 52.037 0.105 0.000 0.635 313 A CB -0.782 18.200 19.000 -0.030 0.000 0.810 313 A HN 0.256 nan 8.150 nan 0.000 0.446 314 L N -0.662 120.627 121.223 0.109 0.000 2.141 314 L HA -0.137 4.202 4.340 -0.002 0.000 0.209 314 L C 2.454 179.375 176.870 0.086 0.000 1.094 314 L CA 0.763 55.662 54.840 0.097 0.000 0.763 314 L CB -0.362 41.774 42.059 0.128 0.000 0.908 314 L HN 0.246 nan 8.230 nan 0.000 0.437 315 V N -0.147 119.846 119.914 0.131 0.000 2.358 315 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 315 V C 2.743 178.896 176.094 0.099 0.000 1.047 315 V CA 1.655 64.018 62.300 0.105 0.000 1.035 315 V CB -0.816 31.087 31.823 0.132 0.000 0.658 315 V HN 0.476 nan 8.190 nan 0.000 0.452 316 A N 1.066 123.971 122.820 0.142 0.000 1.892 316 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 316 A C 2.139 179.793 177.584 0.116 0.000 1.188 316 A CA 2.415 54.544 52.037 0.155 0.000 0.631 316 A CB -0.662 18.527 19.000 0.314 0.000 0.822 316 A HN 0.746 nan 8.150 nan 0.000 0.447 317 I N -2.570 118.062 120.570 0.103 0.000 2.761 317 I HA 0.332 4.501 4.170 -0.002 0.000 0.261 317 I C 1.245 177.420 176.117 0.098 0.000 1.198 317 I CA 0.383 61.770 61.300 0.145 0.000 1.482 317 I CB -0.453 37.681 38.000 0.224 0.000 1.100 317 I HN 0.195 nan 8.210 nan 0.000 0.445 318 A N 3.032 125.867 122.820 0.025 0.000 2.553 318 A HA 0.119 4.438 4.320 -0.002 0.000 0.258 318 A C -0.108 177.487 177.584 0.019 0.000 1.069 318 A CA 0.425 52.448 52.037 -0.022 0.000 0.767 318 A CB -0.825 18.154 19.000 -0.035 0.000 0.997 318 A HN 0.723 nan 8.150 nan 0.000 0.512 319 D N 1.410 121.823 120.400 0.021 0.000 2.549 319 D HA 0.251 4.890 4.640 -0.002 0.000 0.270 319 D C 0.259 176.562 176.300 0.005 0.000 1.181 319 D CA -0.827 53.189 54.000 0.026 0.000 1.070 319 D CB 0.448 41.275 40.800 0.045 0.000 1.154 319 D HN 0.233 nan 8.370 nan 0.000 0.602 320 N N -1.163 117.542 118.700 0.009 0.000 2.235 320 N HA 0.059 4.798 4.740 -0.002 0.000 0.209 320 N C -0.162 175.352 175.510 0.007 0.000 1.122 320 N CA 0.081 53.133 53.050 0.003 0.000 0.845 320 N CB 0.200 38.690 38.487 0.005 0.000 1.004 320 N HN 0.662 nan 8.380 nan 0.000 0.499 321 T N -1.186 113.376 114.554 0.014 0.000 2.856 321 T HA 0.085 4.434 4.350 -0.002 0.000 0.306 321 T C 1.548 176.259 174.700 0.017 0.000 1.062 321 T CA -0.513 61.599 62.100 0.020 0.000 1.083 321 T CB 1.606 70.492 68.868 0.031 0.000 0.984 321 T HN 0.165 nan 8.240 nan 0.000 0.542 322 R N 1.047 121.560 120.500 0.022 0.000 2.119 322 R HA -0.044 4.295 4.340 -0.002 0.000 0.222 322 R C 1.274 177.591 176.300 0.030 0.000 1.088 322 R CA 1.054 57.165 56.100 0.020 0.000 0.984 322 R CB -0.357 29.955 30.300 0.021 0.000 0.884 322 R HN 0.717 nan 8.270 nan 0.000 0.447 323 E N 1.015 121.245 120.200 0.051 0.000 2.158 323 E HA -0.102 4.247 4.350 -0.002 0.000 0.191 323 E C 1.624 178.309 176.600 0.141 0.000 0.982 323 E CA 0.531 56.983 56.400 0.087 0.000 0.823 323 E CB -0.380 29.372 29.700 0.088 0.000 0.766 323 E HN 0.471 nan 8.360 nan 0.000 0.468 324 N N 1.039 119.799 118.700 0.100 0.000 2.080 324 N HA -0.120 4.619 4.740 -0.002 0.000 0.189 324 N C 1.595 177.013 175.510 -0.153 0.000 1.036 324 N CA 1.699 54.771 53.050 0.037 0.000 0.846 324 N CB 0.006 38.513 38.487 0.033 0.000 1.015 324 N HN -0.023 nan 8.380 nan 0.000 0.423 325 T N 1.271 115.771 114.554 -0.091 0.000 2.699 325 T HA -0.175 4.174 4.350 -0.002 0.000 0.268 325 T C 1.827 176.446 174.700 -0.135 0.000 1.036 325 T CA 1.561 63.589 62.100 -0.120 0.000 1.147 325 T CB -0.202 68.630 68.868 -0.059 0.000 0.862 325 T HN 0.301 nan 8.240 nan 0.000 0.446 326 K N 0.781 121.151 120.400 -0.050 0.000 2.001 326 K HA -0.120 4.199 4.320 -0.002 0.000 0.214 326 K C 1.935 178.544 176.600 0.015 0.000 1.050 326 K CA 1.943 58.227 56.287 -0.004 0.000 0.934 326 K CB -0.470 32.067 32.500 0.062 0.000 0.718 326 K HN 0.577 nan 8.250 nan 0.000 0.443 327 F N -1.240 118.696 119.950 -0.024 0.000 2.270 327 F HA 0.030 4.556 4.527 -0.002 0.000 0.295 327 F C 1.587 177.381 175.800 -0.010 0.000 1.087 327 F CA 0.309 58.300 58.000 -0.015 0.000 1.365 327 F CB -0.516 38.482 39.000 -0.004 0.000 1.056 327 F HN -0.204 nan 8.300 nan 0.000 0.506 328 V N 1.041 120.462 119.914 -0.822 0.000 2.287 328 V HA -0.306 3.813 4.120 -0.002 0.000 0.248 328 V C 2.514 178.477 176.094 -0.219 0.000 1.053 328 V CA 2.598 64.528 62.300 -0.617 0.000 1.027 328 V CB -1.097 30.389 31.823 -0.562 0.000 0.646 328 V HN 0.545 nan 8.190 nan 0.000 0.447 329 T N -0.759 113.627 114.554 -0.279 0.000 2.720 329 T HA -0.250 4.099 4.350 -0.002 0.000 0.268 329 T C 1.964 176.536 174.700 -0.213 0.000 1.037 329 T CA 2.009 63.861 62.100 -0.413 0.000 1.144 329 T CB -0.178 68.324 68.868 -0.610 0.000 0.864 329 T HN 0.515 nan 8.240 nan 0.000 0.444 330 K N -0.038 120.317 120.400 -0.075 0.000 2.103 330 K HA 0.000 4.319 4.320 -0.002 0.000 0.204 330 K C 2.262 178.914 176.600 0.086 0.000 1.052 330 K CA 1.015 57.321 56.287 0.031 0.000 0.945 330 K CB -0.142 32.398 32.500 0.067 0.000 0.722 330 K HN 0.164 nan 8.250 nan 0.000 0.443 331 M N -0.099 119.567 119.600 0.110 0.000 2.236 331 M HA -0.060 4.419 4.480 -0.002 0.000 0.266 331 M C 1.705 178.073 176.300 0.113 0.000 1.070 331 M CA 1.304 56.678 55.300 0.123 0.000 1.137 331 M CB -0.468 32.248 32.600 0.194 0.000 1.378 331 M HN 0.233 nan 8.290 nan 0.000 0.426 332 Y N 1.078 121.370 120.300 -0.013 0.000 2.097 332 Y HA -0.296 4.253 4.550 -0.002 0.000 0.282 332 Y C 1.834 177.750 175.900 0.027 0.000 1.152 332 Y CA 2.469 60.566 58.100 -0.005 0.000 1.136 332 Y CB -0.463 37.976 38.460 -0.035 0.000 0.975 332 Y HN 0.311 nan 8.280 nan 0.000 0.498 333 D N 0.118 120.707 120.400 0.315 0.000 2.117 333 D HA -0.212 4.427 4.640 -0.002 0.000 0.198 333 D C 2.385 178.764 176.300 0.132 0.000 0.982 333 D CA 1.372 55.521 54.000 0.248 0.000 0.828 333 D CB -0.800 40.142 40.800 0.235 0.000 0.967 333 D HN 0.482 nan 8.370 nan 0.000 0.464 334 L N 0.313 121.599 121.223 0.104 0.000 2.021 334 L HA -0.232 4.107 4.340 -0.002 0.000 0.215 334 L C 2.187 179.087 176.870 0.050 0.000 1.074 334 L CA 1.365 56.252 54.840 0.078 0.000 0.760 334 L CB -0.190 41.907 42.059 0.063 0.000 0.889 334 L HN 0.018 nan 8.230 nan 0.000 0.433 335 L N -0.821 120.409 121.223 0.011 0.000 2.109 335 L HA -0.204 4.135 4.340 -0.002 0.000 0.207 335 L C 2.503 179.359 176.870 -0.023 0.000 1.086 335 L CA 0.774 55.602 54.840 -0.020 0.000 0.760 335 L CB -0.401 41.615 42.059 -0.071 0.000 0.910 335 L HN 0.324 nan 8.230 nan 0.000 0.437 336 L N -0.259 120.936 121.223 -0.047 0.000 2.012 336 L HA -0.278 4.061 4.340 -0.002 0.000 0.210 336 L C 2.500 179.390 176.870 0.033 0.000 1.073 336 L CA 1.676 56.506 54.840 -0.017 0.000 0.748 336 L CB -0.212 41.861 42.059 0.023 0.000 0.891 336 L HN 0.257 nan 8.230 nan 0.000 0.431 337 I N -0.780 119.819 120.570 0.048 0.000 2.142 337 I HA -0.318 3.851 4.170 -0.002 0.000 0.240 337 I C 2.669 178.813 176.117 0.046 0.000 1.078 337 I CA 1.061 62.391 61.300 0.050 0.000 1.343 337 I CB -0.434 37.601 38.000 0.059 0.000 1.046 337 I HN 0.222 nan 8.210 nan 0.000 0.405 338 K N 0.361 120.793 120.400 0.053 0.000 2.059 338 K HA -0.297 4.022 4.320 -0.002 0.000 0.212 338 K C 2.309 178.937 176.600 0.048 0.000 1.050 338 K CA 2.064 58.382 56.287 0.051 0.000 0.927 338 K CB -0.747 31.793 32.500 0.067 0.000 0.714 338 K HN 0.436 nan 8.250 nan 0.000 0.447 339 C N 0.216 119.566 119.300 0.085 0.000 2.453 339 C HA 0.001 4.460 4.460 -0.002 0.000 0.277 339 C C 2.780 177.857 174.990 0.145 0.000 1.262 339 C CA 1.158 60.281 59.018 0.174 0.000 1.718 339 C CB -0.962 26.869 27.740 0.152 0.000 2.031 339 C HN 0.540 nan 8.230 nan 0.000 0.480 340 A N 0.192 123.062 122.820 0.083 0.000 1.969 340 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 340 A C 2.202 179.801 177.584 0.026 0.000 1.169 340 A CA 1.914 53.989 52.037 0.063 0.000 0.635 340 A CB -0.654 18.374 19.000 0.047 0.000 0.810 340 A HN 0.799 nan 8.150 nan 0.000 0.445 341 K N -0.062 120.339 120.400 0.001 0.000 1.985 341 K HA -0.067 4.252 4.320 -0.002 0.000 0.210 341 K C 1.794 178.324 176.600 -0.116 0.000 1.047 341 K CA 1.637 57.900 56.287 -0.040 0.000 0.932 341 K CB -0.355 32.124 32.500 -0.035 0.000 0.716 341 K HN 0.421 nan 8.250 nan 0.000 0.439 342 L N -0.457 120.635 121.223 -0.219 0.000 2.109 342 L HA 0.003 4.343 4.340 -0.002 0.000 0.207 342 L C 0.428 176.883 176.870 -0.693 0.000 1.086 342 L CA 0.604 55.108 54.840 -0.559 0.000 0.760 342 L CB 0.071 41.589 42.059 -0.902 0.000 0.910 342 L HN 0.123 nan 8.230 nan 0.000 0.437 343 F N -0.388 119.565 119.950 0.005 0.000 2.531 343 F HA 0.315 4.841 4.527 -0.002 0.000 0.333 343 F C -1.663 174.139 175.800 0.003 0.000 1.292 343 F CA -2.292 55.710 58.000 0.003 0.000 1.184 343 F CB 0.133 39.135 39.000 0.003 0.000 1.426 343 F HN -0.171 nan 8.300 nan 0.000 0.559 344 P HA -0.117 nan 4.420 nan 0.000 0.222 344 P C 0.596 177.944 177.300 0.079 0.000 1.147 344 P CA 1.244 64.389 63.100 0.074 0.000 0.790 344 P CB 0.387 32.108 31.700 0.036 0.000 0.780 345 D N -0.418 120.040 120.400 0.097 0.000 2.363 345 D HA -0.015 4.624 4.640 -0.002 0.000 0.226 345 D C 0.923 177.260 176.300 0.062 0.000 1.020 345 D CA 0.913 54.956 54.000 0.071 0.000 0.892 345 D CB -0.252 40.589 40.800 0.068 0.000 0.900 345 D HN 0.271 nan 8.370 nan 0.000 0.531 346 T N -1.423 113.181 114.554 0.082 0.000 2.848 346 T HA 0.240 4.589 4.350 -0.002 0.000 0.285 346 T C -0.675 174.054 174.700 0.047 0.000 0.995 346 T CA -1.002 61.126 62.100 0.047 0.000 0.970 346 T CB 1.471 70.340 68.868 0.002 0.000 0.976 346 T HN -0.124 nan 8.240 nan 0.000 0.441 347 N N 4.941 123.657 118.700 0.027 0.000 2.406 347 N HA 0.193 4.932 4.740 -0.002 0.000 0.251 347 N C 1.259 176.773 175.510 0.008 0.000 1.069 347 N CA -0.657 52.407 53.050 0.023 0.000 0.947 347 N CB 0.595 39.095 38.487 0.022 0.000 1.111 347 N HN 0.639 nan 8.380 nan 0.000 0.497 348 L N 3.685 124.908 121.223 -0.000 0.000 2.083 348 L HA -0.139 4.200 4.340 -0.002 0.000 0.209 348 L C 1.712 178.553 176.870 -0.049 0.000 1.083 348 L CA 1.577 56.399 54.840 -0.031 0.000 0.752 348 L CB -0.187 41.840 42.059 -0.054 0.000 0.899 348 L HN 0.744 nan 8.230 nan 0.000 0.433 349 E N -1.015 119.165 120.200 -0.033 0.000 2.502 349 E HA -0.001 4.348 4.350 -0.002 0.000 0.194 349 E C 1.597 178.202 176.600 0.008 0.000 1.062 349 E CA 0.586 56.976 56.400 -0.016 0.000 0.867 349 E CB 0.099 29.849 29.700 0.083 0.000 0.888 349 E HN 0.404 nan 8.360 nan 0.000 0.510 350 A N 1.415 124.243 122.820 0.014 0.000 2.030 350 A HA 0.163 4.482 4.320 -0.002 0.000 0.215 350 A C 1.170 178.779 177.584 0.042 0.000 1.164 350 A CA -0.127 51.927 52.037 0.027 0.000 0.697 350 A CB -0.152 18.861 19.000 0.022 0.000 0.827 350 A HN 0.188 nan 8.150 nan 0.000 0.457 351 L N 1.056 122.306 121.223 0.044 0.000 2.453 351 L HA 0.260 4.599 4.340 -0.002 0.000 0.272 351 L C -0.550 176.434 176.870 0.190 0.000 1.182 351 L CA 0.043 54.930 54.840 0.078 0.000 0.858 351 L CB 0.414 42.507 42.059 0.057 0.000 1.120 351 L HN 0.220 nan 8.230 nan 0.000 0.474 352 L N 3.203 124.515 121.223 0.150 0.000 2.329 352 L HA 0.346 4.685 4.340 -0.002 0.000 0.279 352 L C 0.123 177.019 176.870 0.044 0.000 1.014 352 L CA -0.905 54.027 54.840 0.154 0.000 0.814 352 L CB 1.729 43.833 42.059 0.075 0.000 1.257 352 L HN 0.693 nan 8.230 nan 0.000 0.424 353 N N 1.503 120.146 118.700 -0.094 0.000 2.285 353 N HA -0.001 4.738 4.740 -0.002 0.000 0.262 353 N C 0.194 175.639 175.510 -0.109 0.000 1.299 353 N CA -0.268 52.627 53.050 -0.258 0.000 0.930 353 N CB 0.102 38.291 38.487 -0.496 0.000 1.157 353 N HN 0.512 nan 8.380 nan 0.000 0.532 354 N N -1.540 117.095 118.700 -0.110 0.000 2.571 354 N HA -0.047 4.692 4.740 -0.002 0.000 0.189 354 N C -0.342 175.134 175.510 -0.055 0.000 1.154 354 N CA 0.248 53.257 53.050 -0.069 0.000 0.907 354 N CB 0.002 38.449 38.487 -0.066 0.000 0.977 354 N HN 0.496 nan 8.380 nan 0.000 0.449 355 D N -0.080 120.285 120.400 -0.058 0.000 2.340 355 D HA 0.067 4.706 4.640 -0.002 0.000 0.220 355 D C 1.314 177.606 176.300 -0.014 0.000 1.039 355 D CA 0.268 54.247 54.000 -0.036 0.000 0.866 355 D CB 0.091 40.869 40.800 -0.036 0.000 0.913 355 D HN 0.294 nan 8.370 nan 0.000 0.523 356 G N 0.800 109.596 108.800 -0.008 0.000 2.147 356 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.244 356 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.244 356 G C 0.041 174.967 174.900 0.044 0.000 1.005 356 G CA -0.084 45.024 45.100 0.014 0.000 0.713 356 G HN 0.323 nan 8.290 nan 0.000 0.515 357 L N 1.459 122.724 121.223 0.072 0.000 2.322 357 L HA 0.617 4.956 4.340 -0.002 0.000 0.281 357 L C 1.210 178.228 176.870 0.246 0.000 1.014 357 L CA -0.531 54.384 54.840 0.124 0.000 0.815 357 L CB 1.857 43.983 42.059 0.112 0.000 1.247 357 L HN 0.363 nan 8.230 nan 0.000 0.421 358 S N 2.075 117.882 115.700 0.178 0.000 2.596 358 S HA 0.244 4.713 4.470 -0.002 0.000 0.260 358 S C -1.975 172.668 174.600 0.071 0.000 1.336 358 S CA -0.916 57.364 58.200 0.134 0.000 0.993 358 S CB 0.605 63.849 63.200 0.074 0.000 0.923 358 S HN 0.423 nan 8.310 nan 0.000 0.567 359 P HA -0.043 nan 4.420 nan 0.000 0.217 359 P C 1.679 179.031 177.300 0.086 0.000 1.150 359 P CA 0.347 63.386 63.100 -0.102 0.000 0.832 359 P CB -0.067 31.587 31.700 -0.076 0.000 0.787 360 L N -1.335 119.950 121.223 0.103 0.000 1.989 360 L HA -0.181 4.158 4.340 -0.002 0.000 0.211 360 L C 2.160 179.172 176.870 0.236 0.000 1.071 360 L CA 2.217 57.153 54.840 0.159 0.000 0.749 360 L CB -1.096 41.025 42.059 0.103 0.000 0.890 360 L HN -0.094 nan 8.230 nan 0.000 0.431 361 M N -1.634 118.064 119.600 0.163 0.000 2.200 361 M HA -0.148 4.331 4.480 -0.002 0.000 0.265 361 M C 2.298 178.649 176.300 0.085 0.000 1.066 361 M CA 1.659 57.036 55.300 0.129 0.000 1.127 361 M CB -0.969 31.691 32.600 0.100 0.000 1.379 361 M HN 0.462 nan 8.290 nan 0.000 0.420 362 M N 0.293 119.960 119.600 0.111 0.000 2.108 362 M HA -0.185 4.295 4.480 -0.002 0.000 0.261 362 M C 2.149 178.486 176.300 0.062 0.000 1.066 362 M CA 2.117 57.475 55.300 0.097 0.000 1.107 362 M CB -0.221 32.485 32.600 0.177 0.000 1.356 362 M HN 0.210 nan 8.290 nan 0.000 0.406 363 A N 0.223 123.097 122.820 0.091 0.000 1.908 363 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 363 A C 2.285 179.835 177.584 -0.058 0.000 1.181 363 A CA 2.122 54.201 52.037 0.070 0.000 0.627 363 A CB -1.203 17.895 19.000 0.164 0.000 0.818 363 A HN 0.694 nan 8.150 nan 0.000 0.445 364 A N -0.480 122.249 122.820 -0.153 0.000 1.929 364 A HA -0.091 4.228 4.320 -0.002 0.000 0.216 364 A C 2.106 179.546 177.584 -0.240 0.000 1.176 364 A CA 1.853 53.619 52.037 -0.451 0.000 0.628 364 A CB -0.384 18.278 19.000 -0.564 0.000 0.816 364 A HN 0.557 nan 8.150 nan 0.000 0.444 365 K N -0.082 120.246 120.400 -0.119 0.000 2.148 365 K HA -0.105 4.214 4.320 -0.002 0.000 0.204 365 K C 1.363 177.918 176.600 -0.075 0.000 1.050 365 K CA 1.748 57.986 56.287 -0.082 0.000 0.942 365 K CB -0.143 32.332 32.500 -0.041 0.000 0.724 365 K HN 0.568 nan 8.250 nan 0.000 0.446 366 T N -3.354 111.161 114.554 -0.065 0.000 3.145 366 T HA 0.262 4.611 4.350 -0.002 0.000 0.255 366 T C 0.957 175.624 174.700 -0.056 0.000 1.039 366 T CA 0.072 62.143 62.100 -0.050 0.000 0.928 366 T CB 0.630 69.484 68.868 -0.024 0.000 1.029 366 T HN 0.305 nan 8.240 nan 0.000 0.554 367 G N 2.331 111.076 108.800 -0.091 0.000 2.160 367 G HA2 -0.238 3.722 3.960 -0.002 0.000 0.251 367 G HA3 -0.238 3.722 3.960 -0.002 0.000 0.251 367 G C 0.074 174.939 174.900 -0.059 0.000 1.008 367 G CA -0.271 44.775 45.100 -0.090 0.000 0.724 367 G HN 0.486 nan 8.290 nan 0.000 0.514 368 K N 0.575 120.948 120.400 -0.045 0.000 2.278 368 K HA 0.416 4.735 4.320 -0.002 0.000 0.237 368 K C 1.795 178.416 176.600 0.036 0.000 1.229 368 K CA -0.597 55.690 56.287 -0.001 0.000 1.155 368 K CB -0.308 32.203 32.500 0.018 0.000 1.590 368 K HN 0.448 nan 8.250 nan 0.000 0.290 369 I N 0.171 120.756 120.570 0.024 0.000 2.151 369 I HA -0.332 3.837 4.170 -0.002 0.000 0.243 369 I C 2.229 178.418 176.117 0.120 0.000 1.080 369 I CA 1.859 63.206 61.300 0.079 0.000 1.339 369 I CB -0.256 37.769 38.000 0.041 0.000 1.039 369 I HN 0.573 nan 8.210 nan 0.000 0.409 370 G N 0.701 109.535 108.800 0.058 0.000 2.433 370 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.216 370 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.216 370 G C 1.626 176.544 174.900 0.030 0.000 1.186 370 G CA 0.874 45.995 45.100 0.035 0.000 0.779 370 G HN 0.308 nan 8.290 nan 0.000 0.543 371 I N -0.353 120.220 120.570 0.006 0.000 2.315 371 I HA 0.057 4.226 4.170 -0.002 0.000 0.248 371 I C 2.294 178.411 176.117 -0.000 0.000 1.117 371 I CA 0.352 61.619 61.300 -0.056 0.000 1.404 371 I CB -0.483 37.452 38.000 -0.108 0.000 1.071 371 I HN 0.172 nan 8.210 nan 0.000 0.419 372 F N 1.325 121.232 119.950 -0.073 0.000 2.069 372 F HA -0.276 4.250 4.527 -0.002 0.000 0.298 372 F C 2.506 178.278 175.800 -0.046 0.000 1.113 372 F CA 2.117 60.081 58.000 -0.059 0.000 1.214 372 F CB -0.562 38.416 39.000 -0.037 0.000 0.978 372 F HN 0.163 nan 8.300 nan 0.000 0.474 373 Q N -1.351 118.462 119.800 0.021 0.000 2.170 373 Q HA -0.263 4.076 4.340 -0.002 0.000 0.203 373 Q C 2.076 177.999 176.000 -0.128 0.000 0.976 373 Q CA 1.726 57.475 55.803 -0.089 0.000 0.858 373 Q CB -0.488 28.272 28.738 0.037 0.000 0.907 373 Q HN 0.633 nan 8.270 nan 0.000 0.433 374 H N 0.732 119.711 119.070 -0.153 0.000 2.293 374 H HA -0.102 4.453 4.556 -0.001 0.000 0.300 374 H C 1.828 177.033 175.328 -0.205 0.000 1.082 374 H CA 1.861 57.813 56.048 -0.159 0.000 1.308 374 H CB -0.093 29.572 29.762 -0.161 0.000 1.375 374 H HN 0.132 nan 8.280 nan 0.000 0.495 375 I N 0.062 120.493 120.570 -0.231 0.000 2.163 375 I HA -0.269 3.900 4.170 -0.002 0.000 0.243 375 I C 2.048 177.983 176.117 -0.305 0.000 1.085 375 I CA 0.846 61.980 61.300 -0.277 0.000 1.347 375 I CB -0.215 37.624 38.000 -0.268 0.000 1.044 375 I HN 0.377 nan 8.210 nan 0.000 0.408 376 I N 0.554 120.886 120.570 -0.397 0.000 2.226 376 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 376 I C 2.669 178.632 176.117 -0.257 0.000 1.100 376 I CA 1.511 62.587 61.300 -0.374 0.000 1.374 376 I CB -1.050 36.635 38.000 -0.525 0.000 1.057 376 I HN 0.258 nan 8.210 nan 0.000 0.413 377 R N 0.814 121.160 120.500 -0.258 0.000 2.096 377 R HA -0.185 4.154 4.340 -0.002 0.000 0.235 377 R C 2.460 178.629 176.300 -0.218 0.000 1.127 377 R CA 1.336 57.310 56.100 -0.210 0.000 0.968 377 R CB -0.190 29.990 30.300 -0.199 0.000 0.861 377 R HN 0.190 nan 8.270 nan 0.000 0.440 378 R N 0.510 120.835 120.500 -0.292 0.000 2.092 378 R HA -0.125 4.214 4.340 -0.002 0.000 0.231 378 R C 1.639 177.859 176.300 -0.134 0.000 1.119 378 R CA 1.946 57.910 56.100 -0.227 0.000 0.970 378 R CB -0.017 30.129 30.300 -0.257 0.000 0.864 378 R HN 0.338 nan 8.270 nan 0.000 0.440 379 E N 0.150 120.271 120.200 -0.132 0.000 2.106 379 E HA -0.153 4.196 4.350 -0.002 0.000 0.192 379 E C 1.964 178.519 176.600 -0.076 0.000 0.984 379 E CA 1.334 57.681 56.400 -0.089 0.000 0.806 379 E CB -0.036 29.609 29.700 -0.092 0.000 0.750 379 E HN 0.425 nan 8.360 nan 0.000 0.458 380 I N 1.028 121.544 120.570 -0.090 0.000 2.315 380 I HA -0.250 3.919 4.170 -0.002 0.000 0.248 380 I C 2.506 178.589 176.117 -0.058 0.000 1.117 380 I CA 0.814 62.073 61.300 -0.069 0.000 1.404 380 I CB -0.276 37.680 38.000 -0.073 0.000 1.071 380 I HN 0.092 nan 8.210 nan 0.000 0.419 381 A N 0.723 123.502 122.820 -0.068 0.000 1.858 381 A HA -0.226 4.093 4.320 -0.002 0.000 0.216 381 A C 1.851 179.411 177.584 -0.039 0.000 1.190 381 A CA 2.098 54.103 52.037 -0.053 0.000 0.617 381 A CB -0.616 18.346 19.000 -0.064 0.000 0.827 381 A HN 0.324 nan 8.150 nan 0.000 0.443 382 D N -0.298 120.078 120.400 -0.041 0.000 2.348 382 D HA 0.151 4.790 4.640 -0.002 0.000 0.216 382 D C 1.808 178.095 176.300 -0.021 0.000 0.970 382 D CA 1.058 55.043 54.000 -0.026 0.000 0.889 382 D CB -0.079 40.708 40.800 -0.022 0.000 0.912 382 D HN 0.446 nan 8.370 nan 0.000 0.524 383 A N 0.250 123.054 122.820 -0.026 0.000 2.030 383 A HA 0.449 4.768 4.320 -0.002 0.000 0.215 383 A C 1.476 179.049 177.584 -0.019 0.000 1.164 383 A CA 0.636 52.660 52.037 -0.021 0.000 0.697 383 A CB -0.129 18.856 19.000 -0.025 0.000 0.827 383 A HN 0.212 nan 8.150 nan 0.000 0.457 384 A N 0.000 122.807 122.820 -0.022 0.000 2.254 384 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 384 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 384 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 384 A HN 0.000 nan 8.150 nan 0.000 0.486