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 1bp3_1_B DATA FIRST_RESID 202 DATA SEQUENCE LPPGKPEIFK cRSPNKETFT cWWRPGTDGX XXTNYSLTYH REGETLMHEc DATA SEQUENCE PDYITGGPNS cHFGKQYTSM WRTYIMMVNA TNXXXSSFSD ELYVDVTYIV DATA SEQUENCE QPDPPLELAV EVKQPEDRKP YLWIKWSPPT LIDLKTGWFT LLYEIRLKPE DATA SEQUENCE KAAEWEIHFA GQQTEFKILS LHPGQKYLVQ VRCKPDHGYW SAWSPATFIQ DATA SEQUENCE IPS 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 202 L HA 0.000 nan 4.340 nan 0.000 0.249 202 L C 0.000 176.898 176.870 0.047 0.000 1.165 202 L CA 0.000 54.870 54.840 0.049 0.000 0.813 202 L CB 0.000 42.092 42.059 0.055 0.000 0.961 203 P HA 0.134 nan 4.420 nan 0.000 0.210 203 P C -1.100 176.218 177.300 0.030 0.000 1.191 203 P CA 1.745 64.865 63.100 0.034 0.000 0.917 203 P CB -1.016 30.701 31.700 0.029 0.000 0.778 204 P HA 0.249 nan 4.420 nan 0.000 0.201 204 P C 0.367 177.677 177.300 0.017 0.000 1.038 204 P CA 0.936 64.041 63.100 0.009 0.000 0.756 204 P CB -0.879 30.818 31.700 -0.005 0.000 0.626 205 G N -1.589 107.227 108.800 0.026 0.000 2.662 205 G HA2 -0.095 3.869 3.960 0.006 0.000 0.686 205 G HA3 -0.095 3.869 3.960 0.006 0.000 0.686 205 G C -0.028 174.867 174.900 -0.009 0.000 1.271 205 G CA 0.070 45.203 45.100 0.055 0.000 0.816 205 G HN 0.502 nan 8.290 nan 0.000 0.608 206 K N -0.195 120.213 120.400 0.014 0.000 2.418 206 K HA 0.242 4.566 4.320 0.006 0.000 0.208 206 K C -1.816 174.808 176.600 0.040 0.000 1.261 206 K CA 0.607 56.833 56.287 -0.103 0.000 0.874 206 K CB 0.616 32.864 32.500 -0.419 0.000 1.451 206 K HN 0.517 nan 8.250 nan 0.000 0.466 207 P HA 0.222 nan 4.420 nan 0.000 0.294 207 P C -1.481 175.941 177.300 0.204 0.000 1.294 207 P CA -0.061 63.165 63.100 0.210 0.000 0.827 207 P CB 1.666 33.511 31.700 0.240 0.000 0.992 208 E N 2.610 122.968 120.200 0.263 0.000 2.191 208 E HA 0.398 4.751 4.350 0.006 0.000 0.274 208 E C -0.534 176.286 176.600 0.367 0.000 0.948 208 E CA -0.917 55.645 56.400 0.269 0.000 0.802 208 E CB 1.122 30.977 29.700 0.259 0.000 1.137 208 E HN 0.417 nan 8.360 nan 0.000 0.397 209 I N 6.597 127.333 120.570 0.276 0.000 2.282 209 I HA 0.089 4.262 4.170 0.006 0.000 0.290 209 I C 0.617 176.835 176.117 0.167 0.000 1.090 209 I CA -0.347 61.085 61.300 0.221 0.000 1.231 209 I CB 0.078 38.175 38.000 0.162 0.000 1.434 209 I HN 0.611 nan 8.210 nan 0.000 0.487 210 F N 5.324 125.395 119.950 0.201 0.000 2.604 210 F HA 0.179 4.710 4.527 0.006 0.000 0.298 210 F C 0.749 176.648 175.800 0.165 0.000 1.131 210 F CA -0.086 58.007 58.000 0.155 0.000 1.457 210 F CB -0.397 38.673 39.000 0.116 0.000 1.095 210 F HN 0.347 nan 8.300 nan 0.000 0.574 211 K N -1.158 119.128 120.400 -0.190 0.000 2.931 211 K HA 0.481 4.804 4.320 0.006 0.000 0.292 211 K C -2.106 174.486 176.600 -0.013 0.000 1.077 211 K CA -0.858 55.427 56.287 -0.004 0.000 0.829 211 K CB 0.552 33.132 32.500 0.133 0.000 1.488 211 K HN -0.005 nan 8.250 nan 0.000 0.358 212 c N 0.548 119.168 118.600 0.033 0.000 2.797 212 c HA 0.753 5.327 4.570 0.006 0.000 0.306 212 c C -1.295 172.828 174.090 0.055 0.000 1.207 212 c CA -0.765 55.546 56.329 -0.030 0.000 1.507 212 c CB 1.562 44.051 42.510 -0.034 0.000 2.028 212 c HN 0.715 nan 8.230 nan 0.000 0.475 213 R N 1.630 122.171 120.500 0.067 0.000 2.585 213 R HA 0.335 4.678 4.340 0.006 0.000 0.288 213 R C -1.112 175.261 176.300 0.123 0.000 1.194 213 R CA -0.150 56.023 56.100 0.122 0.000 1.006 213 R CB 1.708 32.148 30.300 0.233 0.000 1.229 213 R HN 0.785 nan 8.270 nan 0.000 0.412 214 S N 3.966 119.726 115.700 0.101 0.000 2.430 214 S HA 0.346 4.820 4.470 0.006 0.000 0.289 214 S C -1.259 173.414 174.600 0.123 0.000 1.143 214 S CA -1.446 56.822 58.200 0.114 0.000 1.067 214 S CB 0.906 64.138 63.200 0.052 0.000 0.964 214 S HN 0.345 nan 8.310 nan 0.000 0.485 215 P HA 0.033 nan 4.420 nan 0.000 0.234 215 P C -0.180 177.166 177.300 0.076 0.000 1.167 215 P CA 0.753 63.903 63.100 0.082 0.000 0.763 215 P CB -0.292 31.450 31.700 0.070 0.000 0.835 216 N N -2.206 116.591 118.700 0.161 0.000 2.278 216 N HA 0.013 4.756 4.740 0.006 0.000 0.239 216 N C -0.211 175.570 175.510 0.451 0.000 1.411 216 N CA -0.406 52.833 53.050 0.316 0.000 0.908 216 N CB -0.771 37.813 38.487 0.161 0.000 1.307 216 N HN -0.227 nan 8.380 nan 0.000 0.522 217 K N 0.027 120.599 120.400 0.286 0.000 3.125 217 K HA -0.207 4.116 4.320 0.006 0.000 0.268 217 K C -0.478 176.191 176.600 0.114 0.000 1.078 217 K CA 1.270 57.662 56.287 0.174 0.000 0.775 217 K CB -1.180 31.462 32.500 0.237 0.000 1.253 217 K HN 0.684 nan 8.250 nan 0.000 0.486 218 E N -1.553 118.680 120.200 0.055 0.000 2.629 218 E HA 0.057 4.411 4.350 0.006 0.000 0.203 218 E C -0.585 176.028 176.600 0.022 0.000 0.939 218 E CA 0.072 56.468 56.400 -0.007 0.000 1.439 218 E CB 1.169 30.837 29.700 -0.054 0.000 1.490 218 E HN 0.174 nan 8.360 nan 0.000 0.804 219 T N 0.342 114.933 114.554 0.062 0.000 2.885 219 T HA 0.513 4.867 4.350 0.006 0.000 0.322 219 T C -1.776 172.992 174.700 0.113 0.000 1.387 219 T CA -0.764 61.355 62.100 0.033 0.000 1.041 219 T CB 1.421 70.330 68.868 0.068 0.000 1.287 219 T HN 0.154 nan 8.240 nan 0.000 0.491 220 F N -0.936 118.874 119.950 -0.234 0.000 2.645 220 F HA 0.883 5.413 4.527 0.006 0.000 0.310 220 F C -0.880 174.777 175.800 -0.238 0.000 1.102 220 F CA -0.807 57.056 58.000 -0.228 0.000 0.952 220 F CB 1.393 40.203 39.000 -0.318 0.000 1.326 220 F HN 0.438 nan 8.300 nan 0.000 0.456 221 T N 1.487 115.945 114.554 -0.161 0.000 2.893 221 T HA 0.629 4.983 4.350 0.006 0.000 0.291 221 T C -1.376 172.860 174.700 -0.774 0.000 1.028 221 T CA -0.414 61.382 62.100 -0.506 0.000 0.995 221 T CB 1.522 70.095 68.868 -0.492 0.000 1.051 221 T HN 0.874 nan 8.240 nan 0.000 0.470 222 c N 2.374 120.500 118.600 -0.790 0.000 2.614 222 c HA 0.713 5.287 4.570 0.006 0.000 0.320 222 c C -1.004 172.535 174.090 -0.918 0.000 1.200 222 c CA -1.015 54.941 56.329 -0.621 0.000 1.700 222 c CB 1.138 43.583 42.510 -0.109 0.000 2.275 222 c HN 0.759 nan 8.230 nan 0.000 0.492 223 W N 2.258 123.348 121.300 -0.350 0.000 2.683 223 W HA 0.427 5.090 4.660 0.005 0.000 0.329 223 W C -0.654 175.511 176.519 -0.590 0.000 1.037 223 W CA -0.603 56.395 57.345 -0.578 0.000 1.232 223 W CB 1.112 30.147 29.460 -0.708 0.000 1.390 223 W HN 0.999 nan 8.180 nan 0.000 0.465 224 W N 1.914 123.199 121.300 -0.025 0.000 2.568 224 W HA 0.816 5.480 4.660 0.007 0.000 0.396 224 W C -0.678 176.025 176.519 0.307 0.000 1.554 224 W CA -1.380 56.006 57.345 0.068 0.000 1.605 224 W CB 0.343 29.833 29.460 0.051 0.000 1.543 224 W HN 0.195 nan 8.180 nan 0.000 0.692 225 R N 0.721 121.613 120.500 0.654 0.000 2.603 225 R HA 0.326 4.670 4.340 0.006 0.000 0.280 225 R C -3.014 173.518 176.300 0.387 0.000 1.185 225 R CA -2.093 54.286 56.100 0.466 0.000 1.039 225 R CB 1.151 31.724 30.300 0.454 0.000 1.247 225 R HN 0.147 nan 8.270 nan 0.000 0.413 226 P HA 0.170 nan 4.420 nan 0.000 0.266 226 P C 0.414 177.831 177.300 0.194 0.000 1.419 226 P CA 0.134 63.439 63.100 0.342 0.000 1.112 226 P CB 0.753 32.695 31.700 0.404 0.000 1.438 227 G N 2.221 111.109 108.800 0.147 0.000 3.088 227 G HA2 -0.049 3.914 3.960 0.006 0.000 0.212 227 G HA3 -0.049 3.914 3.960 0.006 0.000 0.212 227 G C 0.527 175.445 174.900 0.030 0.000 1.173 227 G CA 0.144 45.289 45.100 0.075 0.000 0.779 227 G HN 0.451 nan 8.290 nan 0.000 0.540 228 T N 1.183 115.758 114.554 0.035 0.000 2.814 228 T HA 0.267 4.621 4.350 0.006 0.000 0.297 228 T C -0.450 174.266 174.700 0.027 0.000 0.956 228 T CA -0.557 61.544 62.100 0.001 0.000 1.123 228 T CB 0.669 69.555 68.868 0.030 0.000 0.902 228 T HN 0.086 nan 8.240 nan 0.000 0.528 229 D N 4.558 124.958 120.400 0.001 0.000 2.781 229 D HA 0.373 5.016 4.640 0.006 0.000 0.254 229 D C 0.564 176.878 176.300 0.022 0.000 1.213 229 D CA -0.322 53.688 54.000 0.016 0.000 0.994 229 D CB 0.388 41.192 40.800 0.006 0.000 1.019 229 D HN 0.648 nan 8.370 nan 0.000 0.514 235 N N 1.985 120.674 118.700 -0.018 0.000 3.271 235 N HA 0.348 5.092 4.740 0.006 0.000 0.303 235 N C -1.071 174.172 175.510 -0.444 0.000 1.415 235 N CA -0.238 52.694 53.050 -0.195 0.000 1.159 235 N CB -0.370 37.986 38.487 -0.218 0.000 1.432 235 N HN 0.451 nan 8.380 nan 0.000 0.521 236 Y N -1.195 119.107 120.300 0.003 0.000 2.565 236 Y HA 0.489 5.043 4.550 0.006 0.000 0.330 236 Y C -0.496 175.340 175.900 -0.108 0.000 1.150 236 Y CA -1.015 57.054 58.100 -0.051 0.000 1.055 236 Y CB 1.671 40.126 38.460 -0.007 0.000 1.337 236 Y HN 0.148 nan 8.280 nan 0.000 0.457 237 S N 2.738 118.435 115.700 -0.004 0.000 2.536 237 S HA 0.713 5.187 4.470 0.006 0.000 0.271 237 S C -2.453 172.110 174.600 -0.062 0.000 1.134 237 S CA -0.573 57.640 58.200 0.020 0.000 0.897 237 S CB 1.177 64.389 63.200 0.021 0.000 1.094 237 S HN 0.642 nan 8.310 nan 0.000 0.473 238 L N 4.784 126.063 121.223 0.093 0.000 2.341 238 L HA 0.760 5.104 4.340 0.006 0.000 0.278 238 L C -0.576 176.366 176.870 0.119 0.000 1.005 238 L CA -0.087 54.763 54.840 0.017 0.000 0.818 238 L CB 1.461 43.522 42.059 0.004 0.000 1.259 238 L HN 1.031 nan 8.230 nan 0.000 0.418 239 T N 1.716 116.344 114.554 0.124 0.000 2.893 239 T HA 0.688 5.042 4.350 0.006 0.000 0.293 239 T C -0.761 174.090 174.700 0.251 0.000 1.027 239 T CA -0.592 61.593 62.100 0.142 0.000 0.988 239 T CB 1.856 70.760 68.868 0.060 0.000 1.043 239 T HN 0.505 nan 8.240 nan 0.000 0.461 240 Y N -0.321 120.099 120.300 0.200 0.000 2.609 240 Y HA 0.836 5.390 4.550 0.006 0.000 0.342 240 Y C -0.940 175.120 175.900 0.266 0.000 1.058 240 Y CA -1.536 56.691 58.100 0.210 0.000 1.055 240 Y CB 1.246 39.893 38.460 0.311 0.000 1.292 240 Y HN 1.071 nan 8.280 nan 0.000 0.476 241 H N -0.181 118.949 119.070 0.100 0.000 2.877 241 H HA 0.585 5.144 4.556 0.006 0.000 0.347 241 H C -0.740 174.610 175.328 0.038 0.000 1.042 241 H CA -1.381 54.662 56.048 -0.009 0.000 1.276 241 H CB 1.376 31.096 29.762 -0.069 0.000 1.681 241 H HN 0.895 nan 8.280 nan 0.000 0.521 242 R N 1.619 122.169 120.500 0.083 0.000 2.652 242 R HA 0.125 4.468 4.340 0.006 0.000 0.271 242 R C -0.098 176.188 176.300 -0.022 0.000 1.129 242 R CA -0.766 55.253 56.100 -0.136 0.000 1.200 242 R CB 0.510 30.672 30.300 -0.231 0.000 1.146 242 R HN 0.798 nan 8.270 nan 0.000 0.581 243 E N 0.393 120.575 120.200 -0.031 0.000 2.493 243 E HA 0.043 4.396 4.350 0.006 0.000 0.255 243 E C 0.475 177.111 176.600 0.060 0.000 0.999 243 E CA 1.577 58.003 56.400 0.043 0.000 0.934 243 E CB 0.100 29.837 29.700 0.063 0.000 0.940 243 E HN 0.754 nan 8.360 nan 0.000 0.473 244 G N 5.630 114.477 108.800 0.078 0.000 3.692 244 G HA2 -0.290 3.673 3.960 0.006 0.000 0.265 244 G HA3 -0.290 3.673 3.960 0.006 0.000 0.265 244 G C -0.398 174.551 174.900 0.081 0.000 1.733 244 G CA 0.020 45.162 45.100 0.071 0.000 1.144 244 G HN 0.643 nan 8.290 nan 0.000 0.602 245 E N 3.415 123.649 120.200 0.057 0.000 2.625 245 E HA -0.046 4.308 4.350 0.006 0.000 0.236 245 E C 1.989 178.598 176.600 0.016 0.000 1.197 245 E CA 1.257 57.678 56.400 0.035 0.000 0.961 245 E CB -1.157 28.568 29.700 0.042 0.000 1.090 245 E HN 1.167 nan 8.360 nan 0.000 0.463 246 T N -1.167 113.378 114.554 -0.014 0.000 3.316 246 T HA -0.310 4.044 4.350 0.006 0.000 0.238 246 T C 0.944 175.543 174.700 -0.169 0.000 0.981 246 T CA 1.290 63.342 62.100 -0.080 0.000 1.208 246 T CB -0.764 68.060 68.868 -0.074 0.000 0.763 246 T HN 0.226 nan 8.240 nan 0.000 0.529 247 L N 1.303 122.414 121.223 -0.186 0.000 2.514 247 L HA 0.248 4.591 4.340 0.006 0.000 0.280 247 L C 1.020 177.646 176.870 -0.406 0.000 1.223 247 L CA 0.397 55.053 54.840 -0.307 0.000 0.864 247 L CB -0.242 41.591 42.059 -0.377 0.000 1.118 247 L HN 0.221 nan 8.230 nan 0.000 0.494 248 M N 2.474 121.855 119.600 -0.366 0.000 2.267 248 M HA 0.401 4.885 4.480 0.006 0.000 0.303 248 M C -0.285 175.760 176.300 -0.425 0.000 1.164 248 M CA -0.155 54.969 55.300 -0.294 0.000 1.060 248 M CB 0.984 33.474 32.600 -0.183 0.000 1.455 248 M HN 0.456 nan 8.290 nan 0.000 0.483 249 H N -0.419 118.472 119.070 -0.299 0.000 3.029 249 H HA 0.289 4.849 4.556 0.006 0.000 0.358 249 H C -1.245 173.875 175.328 -0.347 0.000 1.129 249 H CA -0.690 55.093 56.048 -0.441 0.000 1.230 249 H CB 1.642 30.804 29.762 -1.000 0.000 1.827 249 H HN 0.541 nan 8.280 nan 0.000 0.530 250 E N 0.907 121.108 120.200 0.001 0.000 2.283 250 E HA 0.291 4.645 4.350 0.006 0.000 0.267 250 E C -0.179 176.496 176.600 0.125 0.000 1.045 250 E CA -0.555 55.890 56.400 0.074 0.000 0.884 250 E CB 1.168 30.922 29.700 0.091 0.000 1.106 250 E HN 0.583 nan 8.360 nan 0.000 0.408 251 c N 5.416 124.057 118.600 0.069 0.000 2.563 251 c HA 0.193 4.767 4.570 0.006 0.000 0.411 251 c C -1.276 172.570 174.090 -0.406 0.000 1.386 251 c CA -0.810 55.347 56.329 -0.286 0.000 1.703 251 c CB -0.048 42.058 42.510 -0.672 0.000 2.596 251 c HN 0.717 nan 8.230 nan 0.000 0.605 252 P HA 0.192 nan 4.420 nan 0.000 0.257 252 P C -0.489 176.523 177.300 -0.480 0.000 1.241 252 P CA 0.962 63.672 63.100 -0.650 0.000 0.816 252 P CB 0.123 31.039 31.700 -1.306 0.000 1.150 253 D N -0.557 119.555 120.400 -0.480 0.000 2.804 253 D HA 0.118 4.761 4.640 0.006 0.000 0.209 253 D C -1.269 174.873 176.300 -0.264 0.000 1.314 253 D CA -0.396 53.461 54.000 -0.238 0.000 0.894 253 D CB 0.701 41.421 40.800 -0.133 0.000 1.615 253 D HN -0.196 nan 8.370 nan 0.000 0.571 254 Y N 2.909 123.153 120.300 -0.093 0.000 2.706 254 Y HA 0.373 4.927 4.550 0.006 0.000 0.255 254 Y C 1.071 176.934 175.900 -0.061 0.000 1.163 254 Y CA -0.226 57.836 58.100 -0.064 0.000 1.174 254 Y CB 0.320 38.789 38.460 0.015 0.000 1.200 254 Y HN 0.304 nan 8.280 nan 0.000 0.544 255 I N -0.917 119.680 120.570 0.046 0.000 3.578 255 I HA -0.005 4.168 4.170 0.006 0.000 0.238 255 I C 1.116 177.203 176.117 -0.049 0.000 1.080 255 I CA 0.424 61.726 61.300 0.004 0.000 1.538 255 I CB -0.365 37.631 38.000 -0.006 0.000 1.477 255 I HN -0.034 nan 8.210 nan 0.000 0.464 256 T N 0.615 115.100 114.554 -0.114 0.000 4.216 256 T HA 0.315 4.668 4.350 0.006 0.000 0.221 256 T C 0.641 175.254 174.700 -0.146 0.000 0.939 256 T CA 0.417 62.406 62.100 -0.186 0.000 1.218 256 T CB -0.686 67.941 68.868 -0.402 0.000 1.266 256 T HN 0.656 nan 8.240 nan 0.000 0.917 257 G N -0.085 108.689 108.800 -0.044 0.000 3.765 257 G HA2 0.539 4.503 3.960 0.006 0.000 0.153 257 G HA3 0.539 4.503 3.960 0.006 0.000 0.153 257 G C 0.479 175.465 174.900 0.145 0.000 1.286 257 G CA 0.176 45.294 45.100 0.029 0.000 0.814 257 G HN 1.351 nan 8.290 nan 0.000 0.772 258 G N 0.253 109.085 108.800 0.054 0.000 2.662 258 G HA2 0.222 4.185 3.960 0.006 0.000 0.686 258 G HA3 0.222 4.185 3.960 0.006 0.000 0.686 258 G C -2.898 172.006 174.900 0.007 0.000 1.271 258 G CA -0.293 44.835 45.100 0.047 0.000 0.816 258 G HN 0.511 nan 8.290 nan 0.000 0.608 259 P HA 0.242 nan 4.420 nan 0.000 0.268 259 P C 0.114 177.299 177.300 -0.192 0.000 1.204 259 P CA 0.284 63.338 63.100 -0.077 0.000 0.768 259 P CB 0.368 32.041 31.700 -0.044 0.000 0.842 260 N N -0.785 117.659 118.700 -0.428 0.000 2.862 260 N HA -0.106 4.637 4.740 0.006 0.000 0.246 260 N C -0.540 174.285 175.510 -1.141 0.000 1.101 260 N CA 1.103 53.490 53.050 -1.105 0.000 0.679 260 N CB -2.015 35.960 38.487 -0.854 0.000 0.986 260 N HN 0.700 nan 8.380 nan 0.000 0.557 261 S N -1.673 113.523 115.700 -0.840 0.000 2.569 261 S HA 0.740 5.213 4.470 0.006 0.000 0.280 261 S C -0.431 173.911 174.600 -0.430 0.000 1.111 261 S CA -0.650 57.188 58.200 -0.604 0.000 0.887 261 S CB 3.052 66.080 63.200 -0.286 0.000 1.095 261 S HN 0.522 nan 8.310 nan 0.000 0.476 262 c N 3.043 121.386 118.600 -0.427 0.000 2.478 262 c HA 0.660 5.233 4.570 0.006 0.000 0.334 262 c C -0.632 173.096 174.090 -0.603 0.000 1.106 262 c CA -0.335 55.694 56.329 -0.500 0.000 1.363 262 c CB -0.951 41.297 42.510 -0.436 0.000 1.941 262 c HN 1.155 nan 8.230 nan 0.000 0.436 263 H N 4.090 122.773 119.070 -0.646 0.000 2.517 263 H HA 0.597 5.156 4.556 0.006 0.000 0.317 263 H C -1.138 173.771 175.328 -0.699 0.000 1.080 263 H CA -0.316 55.404 56.048 -0.546 0.000 1.301 263 H CB 0.465 30.029 29.762 -0.330 0.000 1.425 263 H HN 0.591 nan 8.280 nan 0.000 0.471 264 F N 4.728 123.974 119.950 -1.174 0.000 2.371 264 F HA 0.317 4.848 4.527 0.006 0.000 0.363 264 F C 1.271 176.562 175.800 -0.847 0.000 1.122 264 F CA 0.078 57.486 58.000 -0.987 0.000 1.129 264 F CB 1.026 39.232 39.000 -1.322 0.000 1.173 264 F HN 0.743 nan 8.300 nan 0.000 0.489 265 G N 3.219 111.934 108.800 -0.142 0.000 2.529 265 G HA2 0.077 4.041 3.960 0.006 0.000 0.234 265 G HA3 0.077 4.041 3.960 0.006 0.000 0.234 265 G C 1.100 176.042 174.900 0.071 0.000 1.527 265 G CA -0.338 44.812 45.100 0.083 0.000 1.062 265 G HN 0.468 nan 8.290 nan 0.000 0.558 266 K N -0.638 119.781 120.400 0.032 0.000 2.021 266 K HA -0.009 4.315 4.320 0.006 0.000 0.205 266 K C 2.470 178.979 176.600 -0.151 0.000 1.047 266 K CA 0.683 56.941 56.287 -0.047 0.000 0.943 266 K CB -0.400 32.075 32.500 -0.042 0.000 0.725 266 K HN 0.367 nan 8.250 nan 0.000 0.439 267 Q N 0.228 119.821 119.800 -0.344 0.000 2.234 267 Q HA -0.141 4.202 4.340 0.006 0.000 0.206 267 Q C 1.624 177.286 176.000 -0.564 0.000 0.980 267 Q CA 1.458 56.963 55.803 -0.497 0.000 0.869 267 Q CB -0.053 28.345 28.738 -0.568 0.000 0.912 267 Q HN 0.445 nan 8.270 nan 0.000 0.436 268 Y N -0.529 119.801 120.300 0.051 0.000 2.546 268 Y HA 0.072 4.625 4.550 0.006 0.000 0.287 268 Y C 0.686 176.673 175.900 0.145 0.000 1.158 268 Y CA 0.282 58.454 58.100 0.119 0.000 1.307 268 Y CB 0.258 38.800 38.460 0.137 0.000 1.036 268 Y HN -0.202 nan 8.280 nan 0.000 0.532 269 T N 0.227 114.852 114.554 0.118 0.000 2.749 269 T HA 0.472 4.826 4.350 0.006 0.000 0.287 269 T C -0.162 174.591 174.700 0.087 0.000 0.970 269 T CA -0.589 61.579 62.100 0.114 0.000 0.980 269 T CB 1.325 70.236 68.868 0.071 0.000 0.924 269 T HN -0.097 nan 8.240 nan 0.000 0.456 270 S N 2.796 118.578 115.700 0.138 0.000 2.561 270 S HA 0.529 5.002 4.470 0.006 0.000 0.303 270 S C -0.470 174.153 174.600 0.039 0.000 1.110 270 S CA -0.740 57.542 58.200 0.137 0.000 1.034 270 S CB 1.027 64.392 63.200 0.274 0.000 1.010 270 S HN 0.591 nan 8.310 nan 0.000 0.482 271 M N 3.908 123.486 119.600 -0.038 0.000 2.185 271 M HA 0.363 4.847 4.480 0.006 0.000 0.357 271 M C -0.674 175.592 176.300 -0.058 0.000 1.260 271 M CA 0.039 55.143 55.300 -0.327 0.000 1.124 271 M CB -0.219 32.029 32.600 -0.587 0.000 1.600 271 M HN 0.731 nan 8.290 nan 0.000 0.467 272 W N 4.560 125.871 121.300 0.019 0.000 5.432 272 W HA -0.224 4.440 4.660 0.006 0.000 0.413 272 W C -0.735 175.819 176.519 0.059 0.000 1.618 272 W CA 0.093 57.452 57.345 0.023 0.000 0.942 272 W CB -1.639 27.821 29.460 0.001 0.000 2.830 272 W HN 0.594 nan 8.180 nan 0.000 1.362 273 R N -0.639 119.991 120.500 0.217 0.000 2.566 273 R HA 0.437 4.780 4.340 0.006 0.000 0.271 273 R C 0.021 176.459 176.300 0.230 0.000 1.071 273 R CA -0.693 55.531 56.100 0.207 0.000 0.915 273 R CB 1.253 31.691 30.300 0.230 0.000 1.228 273 R HN -0.193 nan 8.270 nan 0.000 0.449 274 T N 2.292 116.944 114.554 0.164 0.000 2.889 274 T HA 0.447 4.801 4.350 0.006 0.000 0.291 274 T C -0.622 174.166 174.700 0.147 0.000 0.995 274 T CA 0.032 62.242 62.100 0.183 0.000 1.092 274 T CB 0.445 69.401 68.868 0.147 0.000 0.954 274 T HN 0.220 nan 8.240 nan 0.000 0.506 275 Y N 2.320 122.613 120.300 -0.012 0.000 2.328 275 Y HA 0.442 4.996 4.550 0.006 0.000 0.337 275 Y C -0.063 175.795 175.900 -0.071 0.000 0.966 275 Y CA -1.442 56.646 58.100 -0.020 0.000 1.136 275 Y CB 0.930 39.329 38.460 -0.101 0.000 1.170 275 Y HN 0.374 nan 8.280 nan 0.000 0.470 276 I N 6.291 126.802 120.570 -0.097 0.000 2.328 276 I HA 0.384 4.558 4.170 0.006 0.000 0.287 276 I C -0.265 175.745 176.117 -0.178 0.000 1.012 276 I CA -0.712 60.379 61.300 -0.349 0.000 1.195 276 I CB 0.258 37.760 38.000 -0.830 0.000 1.350 276 I HN 0.627 nan 8.210 nan 0.000 0.464 277 M N 5.923 125.465 119.600 -0.095 0.000 2.591 277 M HA 0.806 5.290 4.480 0.006 0.000 0.306 277 M C -0.905 175.394 176.300 -0.002 0.000 1.190 277 M CA -0.790 54.553 55.300 0.072 0.000 0.889 277 M CB 3.610 36.324 32.600 0.190 0.000 1.728 277 M HN 0.500 nan 8.290 nan 0.000 0.458 278 M N 2.436 122.067 119.600 0.051 0.000 2.294 278 M HA 0.503 4.987 4.480 0.006 0.000 0.280 278 M C -2.152 174.143 176.300 -0.008 0.000 1.085 278 M CA -0.682 54.631 55.300 0.021 0.000 0.969 278 M CB 2.271 34.891 32.600 0.032 0.000 1.770 278 M HN 0.691 nan 8.290 nan 0.000 0.485 279 V N 4.134 124.010 119.914 -0.063 0.000 2.530 279 V HA 0.260 4.383 4.120 0.006 0.000 0.282 279 V C 0.267 176.298 176.094 -0.105 0.000 1.048 279 V CA -0.428 61.741 62.300 -0.218 0.000 0.997 279 V CB 1.149 32.703 31.823 -0.448 0.000 0.987 279 V HN 0.868 nan 8.190 nan 0.000 0.477 280 N N 3.638 122.275 118.700 -0.105 0.000 2.699 280 N HA 0.476 5.220 4.740 0.006 0.000 0.232 280 N C -0.594 174.878 175.510 -0.063 0.000 1.027 280 N CA -0.249 52.769 53.050 -0.053 0.000 0.920 280 N CB 1.131 39.595 38.487 -0.039 0.000 1.148 280 N HN 0.841 nan 8.380 nan 0.000 0.509 281 A N 2.514 125.311 122.820 -0.038 0.000 2.285 281 A HA 0.460 4.783 4.320 0.006 0.000 0.310 281 A C -0.171 177.345 177.584 -0.113 0.000 1.266 281 A CA -0.584 51.390 52.037 -0.105 0.000 0.832 281 A CB 0.575 19.540 19.000 -0.059 0.000 1.163 281 A HN 0.510 nan 8.150 nan 0.000 0.499 282 T N 0.411 114.863 114.554 -0.171 0.000 2.840 282 T HA 0.723 5.077 4.350 0.006 0.000 0.287 282 T C -0.709 173.909 174.700 -0.137 0.000 0.991 282 T CA -0.628 61.382 62.100 -0.149 0.000 0.964 282 T CB 1.017 69.804 68.868 -0.134 0.000 0.954 282 T HN 0.751 nan 8.240 nan 0.000 0.438 288 S N 4.529 119.790 115.700 -0.732 0.000 2.448 288 S HA 0.853 5.327 4.470 0.006 0.000 0.320 288 S C -0.791 173.296 174.600 -0.856 0.000 1.071 288 S CA -0.232 57.648 58.200 -0.534 0.000 1.113 288 S CB -0.089 62.905 63.200 -0.344 0.000 0.972 288 S HN 0.480 nan 8.310 nan 0.000 0.465 289 F N 2.030 121.959 119.950 -0.034 0.000 2.814 289 F HA 0.840 5.371 4.527 0.006 0.000 0.353 289 F C 0.701 176.494 175.800 -0.012 0.000 1.177 289 F CA -0.604 57.388 58.000 -0.013 0.000 1.036 289 F CB 1.726 40.727 39.000 0.002 0.000 1.455 289 F HN 0.598 nan 8.300 nan 0.000 0.520 290 S N -1.133 114.707 115.700 0.234 0.000 2.669 290 S HA 0.508 4.982 4.470 0.006 0.000 0.266 290 S C -2.140 172.528 174.600 0.113 0.000 1.149 290 S CA -0.919 57.352 58.200 0.119 0.000 0.842 290 S CB 2.563 65.804 63.200 0.068 0.000 1.160 290 S HN 0.766 nan 8.310 nan 0.000 0.487 291 D N -0.050 120.397 120.400 0.078 0.000 2.792 291 D HA 0.523 5.167 4.640 0.006 0.000 0.335 291 D C -1.381 174.945 176.300 0.044 0.000 1.353 291 D CA -0.406 53.638 54.000 0.073 0.000 0.839 291 D CB 1.762 42.615 40.800 0.087 0.000 1.396 291 D HN 0.522 nan 8.370 nan 0.000 0.479 292 E N -0.452 119.763 120.200 0.025 0.000 2.321 292 E HA 0.539 4.892 4.350 0.006 0.000 0.281 292 E C -2.020 174.486 176.600 -0.157 0.000 0.910 292 E CA -0.758 55.604 56.400 -0.063 0.000 0.770 292 E CB 2.196 31.858 29.700 -0.062 0.000 1.225 292 E HN 0.395 nan 8.360 nan 0.000 0.417 293 L N 3.882 124.928 121.223 -0.294 0.000 2.422 293 L HA 0.542 4.886 4.340 0.006 0.000 0.264 293 L C -2.061 174.524 176.870 -0.475 0.000 0.984 293 L CA -0.490 54.180 54.840 -0.284 0.000 0.819 293 L CB 1.478 43.508 42.059 -0.048 0.000 1.330 293 L HN 0.496 nan 8.230 nan 0.000 0.410 294 Y N 4.346 124.665 120.300 0.032 0.000 2.369 294 Y HA 0.611 5.164 4.550 0.006 0.000 0.337 294 Y C -0.154 175.747 175.900 0.003 0.000 0.961 294 Y CA -0.936 57.175 58.100 0.018 0.000 1.186 294 Y CB 1.601 40.065 38.460 0.007 0.000 1.139 294 Y HN 0.368 nan 8.280 nan 0.000 0.494 295 V N 4.437 124.398 119.914 0.080 0.000 2.409 295 V HA 0.459 4.583 4.120 0.006 0.000 0.291 295 V C -0.970 175.066 176.094 -0.096 0.000 1.020 295 V CA -0.449 61.824 62.300 -0.044 0.000 0.848 295 V CB 1.252 32.980 31.823 -0.158 0.000 0.990 295 V HN 0.724 nan 8.190 nan 0.000 0.430 296 D N 5.504 125.863 120.400 -0.069 0.000 2.392 296 D HA 0.247 4.891 4.640 0.006 0.000 0.228 296 D C 1.147 177.363 176.300 -0.140 0.000 1.074 296 D CA -0.159 53.822 54.000 -0.031 0.000 0.838 296 D CB 2.280 43.149 40.800 0.115 0.000 1.067 296 D HN 0.436 nan 8.370 nan 0.000 0.511 297 V N 2.547 122.238 119.914 -0.371 0.000 2.324 297 V HA -0.293 3.830 4.120 0.006 0.000 0.250 297 V C 2.327 178.216 176.094 -0.342 0.000 1.060 297 V CA 1.828 63.836 62.300 -0.487 0.000 1.042 297 V CB -0.883 30.568 31.823 -0.619 0.000 0.650 297 V HN 0.565 nan 8.190 nan 0.000 0.450 298 T N -0.775 113.540 114.554 -0.398 0.000 2.897 298 T HA -0.189 4.165 4.350 0.006 0.000 0.271 298 T C 1.191 175.542 174.700 -0.581 0.000 1.084 298 T CA 1.694 63.443 62.100 -0.584 0.000 1.123 298 T CB -0.387 67.950 68.868 -0.885 0.000 0.865 298 T HN 0.670 nan 8.240 nan 0.000 0.496 299 Y N 0.260 120.463 120.300 -0.161 0.000 2.636 299 Y HA 0.467 5.021 4.550 0.006 0.000 0.260 299 Y C 1.389 177.242 175.900 -0.078 0.000 1.177 299 Y CA -1.069 56.945 58.100 -0.144 0.000 1.209 299 Y CB -0.414 37.966 38.460 -0.132 0.000 1.166 299 Y HN 0.288 nan 8.280 nan 0.000 0.531 300 I N -3.457 117.163 120.570 0.084 0.000 4.081 300 I HA 0.337 4.511 4.170 0.006 0.000 0.333 300 I C -0.565 175.717 176.117 0.275 0.000 1.413 300 I CA -0.165 61.281 61.300 0.242 0.000 1.110 300 I CB 0.246 38.250 38.000 0.007 0.000 1.082 300 I HN -0.246 nan 8.210 nan 0.000 0.402 301 V N 2.715 122.750 119.914 0.203 0.000 2.572 301 V HA 0.202 4.326 4.120 0.006 0.000 0.291 301 V C -0.021 176.248 176.094 0.293 0.000 1.039 301 V CA 0.259 62.677 62.300 0.198 0.000 1.055 301 V CB 0.785 32.705 31.823 0.162 0.000 0.969 301 V HN 0.518 nan 8.190 nan 0.000 0.482 302 Q N 6.698 126.608 119.800 0.182 0.000 2.309 302 Q HA 0.407 4.751 4.340 0.006 0.000 0.254 302 Q C -2.791 173.229 176.000 0.032 0.000 0.938 302 Q CA -1.399 54.475 55.803 0.118 0.000 0.789 302 Q CB 3.194 31.966 28.738 0.057 0.000 1.313 302 Q HN 0.549 nan 8.270 nan 0.000 0.438 303 P HA 0.345 nan 4.420 nan 0.000 0.284 303 P C -0.838 176.423 177.300 -0.065 0.000 1.292 303 P CA -0.393 62.657 63.100 -0.083 0.000 0.800 303 P CB 1.061 32.650 31.700 -0.184 0.000 1.188 304 D N -0.097 120.264 120.400 -0.066 0.000 2.294 304 D HA 0.313 4.957 4.640 0.006 0.000 0.250 304 D C -2.082 174.192 176.300 -0.043 0.000 1.058 304 D CA -1.362 52.612 54.000 -0.044 0.000 0.950 304 D CB -0.091 40.691 40.800 -0.029 0.000 1.158 304 D HN 0.213 nan 8.370 nan 0.000 0.453 305 P HA 0.190 nan 4.420 nan 0.000 0.269 305 P C -2.566 174.754 177.300 0.033 0.000 1.215 305 P CA -1.018 62.078 63.100 -0.006 0.000 0.780 305 P CB -0.385 31.319 31.700 0.006 0.000 0.898 306 P HA 0.256 nan 4.420 nan 0.000 0.274 306 P C -0.652 176.715 177.300 0.111 0.000 1.246 306 P CA -0.095 63.092 63.100 0.144 0.000 0.795 306 P CB 0.417 32.260 31.700 0.238 0.000 1.006 307 L N 0.368 121.669 121.223 0.130 0.000 2.334 307 L HA 0.537 4.880 4.340 0.006 0.000 0.276 307 L C 0.381 177.315 176.870 0.107 0.000 1.014 307 L CA 0.358 55.259 54.840 0.101 0.000 0.815 307 L CB 0.531 42.636 42.059 0.076 0.000 1.268 307 L HN 0.649 nan 8.230 nan 0.000 0.428 308 E N 3.398 123.647 120.200 0.081 0.000 2.313 308 E HA -0.221 4.132 4.350 0.006 0.000 0.190 308 E C -0.609 176.039 176.600 0.080 0.000 1.406 308 E CA 0.714 57.153 56.400 0.065 0.000 0.668 308 E CB -2.329 27.395 29.700 0.041 0.000 1.135 308 E HN 0.518 nan 8.360 nan 0.000 0.375 309 L N 0.540 121.820 121.223 0.095 0.000 2.536 309 L HA 0.581 4.925 4.340 0.006 0.000 0.282 309 L C 0.965 177.873 176.870 0.063 0.000 1.147 309 L CA 0.642 55.550 54.840 0.114 0.000 0.936 309 L CB 0.378 42.505 42.059 0.112 0.000 1.279 309 L HN 0.971 nan 8.230 nan 0.000 0.461 310 A N 5.840 128.672 122.820 0.020 0.000 2.316 310 A HA 0.591 4.915 4.320 0.006 0.000 0.311 310 A C -0.162 177.382 177.584 -0.066 0.000 1.339 310 A CA -0.538 51.477 52.037 -0.037 0.000 0.960 310 A CB 0.045 18.993 19.000 -0.087 0.000 1.152 310 A HN 0.496 nan 8.150 nan 0.000 0.547 311 V N 1.976 121.880 119.914 -0.017 0.000 2.997 311 V HA 0.648 4.771 4.120 0.006 0.000 0.311 311 V C 0.242 176.356 176.094 0.033 0.000 1.066 311 V CA -0.455 61.845 62.300 -0.000 0.000 1.039 311 V CB 1.573 33.397 31.823 0.001 0.000 1.081 311 V HN 0.981 nan 8.190 nan 0.000 0.467 312 E N 0.734 120.998 120.200 0.106 0.000 2.506 312 E HA 0.403 4.757 4.350 0.006 0.000 0.308 312 E C -2.002 174.706 176.600 0.180 0.000 0.931 312 E CA -0.439 56.068 56.400 0.179 0.000 0.800 312 E CB 2.102 32.030 29.700 0.380 0.000 1.292 312 E HN 0.539 nan 8.360 nan 0.000 0.401 313 V N 4.267 124.218 119.914 0.062 0.000 2.439 313 V HA 0.590 4.714 4.120 0.006 0.000 0.282 313 V C -0.596 175.455 176.094 -0.072 0.000 1.039 313 V CA -0.015 62.280 62.300 -0.009 0.000 0.913 313 V CB 1.379 33.164 31.823 -0.063 0.000 0.983 313 V HN 0.714 nan 8.190 nan 0.000 0.460 314 K N 3.932 124.196 120.400 -0.226 0.000 2.238 314 K HA 0.651 4.975 4.320 0.006 0.000 0.239 314 K C -1.076 175.213 176.600 -0.519 0.000 0.987 314 K CA -0.709 55.332 56.287 -0.410 0.000 0.857 314 K CB 1.589 33.730 32.500 -0.599 0.000 1.154 314 K HN 0.622 nan 8.250 nan 0.000 0.439 315 Q N 2.485 122.051 119.800 -0.391 0.000 2.533 315 Q HA 0.359 4.703 4.340 0.006 0.000 0.251 315 Q C -2.543 173.323 176.000 -0.224 0.000 0.966 315 Q CA -1.986 53.642 55.803 -0.292 0.000 0.714 315 Q CB 1.204 29.835 28.738 -0.177 0.000 1.284 315 Q HN 0.403 nan 8.270 nan 0.000 0.478 316 P HA 0.194 nan 4.420 nan 0.000 0.285 316 P C 0.511 177.764 177.300 -0.079 0.000 1.259 316 P CA -0.286 62.742 63.100 -0.120 0.000 0.794 316 P CB 1.597 33.256 31.700 -0.069 0.000 0.940 317 E N 2.035 122.199 120.200 -0.060 0.000 2.517 317 E HA -0.339 4.014 4.350 0.006 0.000 0.251 317 E C 0.654 177.231 176.600 -0.037 0.000 0.990 317 E CA 2.578 58.951 56.400 -0.044 0.000 1.133 317 E CB -0.114 29.566 29.700 -0.033 0.000 1.088 317 E HN 0.501 nan 8.360 nan 0.000 0.516 318 D N -0.950 119.433 120.400 -0.028 0.000 2.394 318 D HA 0.055 4.698 4.640 0.006 0.000 0.226 318 D C 1.001 177.288 176.300 -0.021 0.000 0.990 318 D CA -0.074 53.912 54.000 -0.022 0.000 0.902 318 D CB 0.066 40.856 40.800 -0.016 0.000 1.038 318 D HN 0.071 nan 8.370 nan 0.000 0.499 319 R N 1.380 121.869 120.500 -0.018 0.000 3.016 319 R HA 0.026 4.370 4.340 0.006 0.000 0.285 319 R C 0.743 177.029 176.300 -0.023 0.000 1.041 319 R CA 0.157 56.252 56.100 -0.010 0.000 1.196 319 R CB 0.589 30.891 30.300 0.004 0.000 1.160 319 R HN -0.131 nan 8.270 nan 0.000 0.530 320 K N 1.197 121.592 120.400 -0.008 0.000 2.230 320 K HA 0.127 4.451 4.320 0.006 0.000 0.253 320 K C -2.163 174.402 176.600 -0.058 0.000 1.008 320 K CA -1.184 55.096 56.287 -0.013 0.000 0.910 320 K CB 0.370 32.885 32.500 0.025 0.000 0.994 320 K HN 0.403 nan 8.250 nan 0.000 0.495 321 P HA 0.120 nan 4.420 nan 0.000 0.287 321 P C -1.334 175.914 177.300 -0.086 0.000 1.281 321 P CA -0.126 62.880 63.100 -0.157 0.000 0.781 321 P CB 0.300 31.929 31.700 -0.118 0.000 0.903 322 Y N 1.768 122.032 120.300 -0.061 0.000 2.524 322 Y HA 0.603 5.156 4.550 0.005 0.000 0.344 322 Y C -0.378 175.495 175.900 -0.046 0.000 1.012 322 Y CA -2.002 56.059 58.100 -0.065 0.000 1.068 322 Y CB 0.243 38.663 38.460 -0.067 0.000 1.249 322 Y HN 0.173 nan 8.280 nan 0.000 0.468 323 L N 1.023 122.415 121.223 0.282 0.000 2.540 323 L HA 0.229 4.573 4.340 0.006 0.000 0.215 323 L C -0.992 176.175 176.870 0.494 0.000 1.204 323 L CA -0.302 54.683 54.840 0.242 0.000 0.841 323 L CB 0.612 42.707 42.059 0.061 0.000 1.420 323 L HN 0.866 nan 8.230 nan 0.000 0.519 324 W N 2.104 123.466 121.300 0.103 0.000 2.533 324 W HA 0.369 5.031 4.660 0.004 0.000 0.293 324 W C -1.354 175.214 176.519 0.082 0.000 1.052 324 W CA -0.746 56.657 57.345 0.097 0.000 1.118 324 W CB 0.449 29.990 29.460 0.134 0.000 0.972 324 W HN -0.020 nan 8.180 nan 0.000 0.300 325 I N 4.771 125.181 120.570 -0.266 0.000 2.577 325 I HA 0.584 4.758 4.170 0.006 0.000 0.305 325 I C 0.018 175.778 176.117 -0.594 0.000 0.986 325 I CA -0.948 60.197 61.300 -0.257 0.000 1.189 325 I CB 1.310 39.439 38.000 0.216 0.000 1.355 325 I HN 0.404 nan 8.210 nan 0.000 0.476 326 K N 3.105 123.237 120.400 -0.447 0.000 2.551 326 K HA 0.632 4.955 4.320 0.006 0.000 0.269 326 K C -1.693 174.764 176.600 -0.238 0.000 0.949 326 K CA -0.750 55.160 56.287 -0.628 0.000 0.849 326 K CB 2.622 34.686 32.500 -0.726 0.000 1.411 326 K HN 0.809 nan 8.250 nan 0.000 0.432 327 W N 0.081 121.247 121.300 -0.224 0.000 3.892 327 W HA 0.688 5.351 4.660 0.005 0.000 0.394 327 W C -1.460 174.969 176.519 -0.150 0.000 1.293 327 W CA -0.419 56.827 57.345 -0.165 0.000 1.172 327 W CB 0.164 29.535 29.460 -0.150 0.000 1.623 327 W HN 0.933 nan 8.180 nan 0.000 0.633 328 S N -0.249 115.611 115.700 0.267 0.000 2.606 328 S HA 0.408 4.882 4.470 0.006 0.000 0.290 328 S C -3.009 171.759 174.600 0.279 0.000 1.103 328 S CA -1.229 57.061 58.200 0.151 0.000 0.870 328 S CB 1.229 64.461 63.200 0.054 0.000 1.077 328 S HN 0.530 nan 8.310 nan 0.000 0.448 329 P HA 0.284 nan 4.420 nan 0.000 0.269 329 P C -2.543 174.840 177.300 0.139 0.000 1.217 329 P CA -0.772 62.500 63.100 0.288 0.000 0.783 329 P CB -0.829 30.990 31.700 0.199 0.000 0.898 330 P HA -0.007 nan 4.420 nan 0.000 0.274 330 P C 1.207 178.504 177.300 -0.005 0.000 1.237 330 P CA -0.022 63.091 63.100 0.021 0.000 0.793 330 P CB 0.269 31.956 31.700 -0.021 0.000 0.977 331 T N 1.948 116.500 114.554 -0.004 0.000 2.516 331 T HA -0.237 4.116 4.350 0.006 0.000 0.261 331 T C 1.871 176.555 174.700 -0.027 0.000 1.130 331 T CA 2.980 65.075 62.100 -0.007 0.000 1.193 331 T CB -1.241 67.626 68.868 -0.001 0.000 0.864 331 T HN 0.364 nan 8.240 nan 0.000 0.410 332 L N 0.505 121.704 121.223 -0.039 0.000 2.171 332 L HA 0.038 4.382 4.340 0.006 0.000 0.216 332 L C 0.833 177.657 176.870 -0.077 0.000 1.084 332 L CA 1.155 55.967 54.840 -0.047 0.000 0.771 332 L CB -1.422 40.612 42.059 -0.041 0.000 0.890 332 L HN 0.290 nan 8.230 nan 0.000 0.437 333 I N 1.718 122.204 120.570 -0.140 0.000 2.312 333 I HA 0.260 4.433 4.170 0.006 0.000 0.290 333 I C -0.284 175.790 176.117 -0.072 0.000 1.008 333 I CA -0.560 60.612 61.300 -0.213 0.000 1.226 333 I CB 0.761 38.442 38.000 -0.531 0.000 1.371 333 I HN 0.214 nan 8.210 nan 0.000 0.468 334 D N 6.875 127.285 120.400 0.016 0.000 2.427 334 D HA 0.173 4.817 4.640 0.006 0.000 0.226 334 D C 0.455 176.840 176.300 0.142 0.000 1.076 334 D CA -0.419 53.620 54.000 0.065 0.000 0.849 334 D CB 1.676 42.506 40.800 0.049 0.000 1.052 334 D HN 0.354 nan 8.370 nan 0.000 0.515 335 L N 4.786 126.083 121.223 0.124 0.000 2.270 335 L HA -0.083 4.260 4.340 0.006 0.000 0.210 335 L C 2.660 179.607 176.870 0.129 0.000 1.104 335 L CA 0.680 55.614 54.840 0.157 0.000 0.804 335 L CB -0.214 41.922 42.059 0.129 0.000 0.937 335 L HN 0.488 nan 8.230 nan 0.000 0.450 336 K N -1.087 119.369 120.400 0.094 0.000 2.071 336 K HA -0.230 4.093 4.320 0.006 0.000 0.217 336 K C 0.457 177.108 176.600 0.085 0.000 1.054 336 K CA 2.145 58.477 56.287 0.076 0.000 0.937 336 K CB -1.070 31.463 32.500 0.055 0.000 0.719 336 K HN 0.172 nan 8.250 nan 0.000 0.454 337 T N 1.122 115.736 114.554 0.100 0.000 3.350 337 T HA 0.283 4.636 4.350 0.006 0.000 0.246 337 T C 0.077 174.877 174.700 0.167 0.000 1.284 337 T CA -0.042 62.122 62.100 0.107 0.000 1.329 337 T CB 0.874 69.787 68.868 0.074 0.000 1.033 337 T HN 0.515 nan 8.240 nan 0.000 0.632 338 G N 1.189 110.099 108.800 0.184 0.000 2.113 338 G HA2 -0.251 3.712 3.960 0.006 0.000 0.259 338 G HA3 -0.251 3.712 3.960 0.006 0.000 0.259 338 G C 1.025 176.070 174.900 0.242 0.000 0.734 338 G CA 0.157 45.380 45.100 0.206 0.000 0.919 338 G HN 0.795 nan 8.290 nan 0.000 0.431 339 W N -0.902 120.422 121.300 0.039 0.000 2.468 339 W HA 0.095 4.758 4.660 0.006 0.000 0.262 339 W C -0.160 176.151 176.519 -0.347 0.000 1.241 339 W CA 0.247 57.508 57.345 -0.140 0.000 1.232 339 W CB 0.047 29.421 29.460 -0.143 0.000 1.124 339 W HN 0.270 nan 8.180 nan 0.000 0.597 340 F N -0.691 119.324 119.950 0.108 0.000 2.631 340 F HA 0.334 4.865 4.527 0.007 0.000 0.328 340 F C 0.039 175.839 175.800 -0.000 0.000 1.067 340 F CA -0.619 57.389 58.000 0.013 0.000 0.969 340 F CB 1.724 40.748 39.000 0.039 0.000 1.332 340 F HN -0.591 nan 8.300 nan 0.000 0.490 341 T N 2.803 117.493 114.554 0.227 0.000 2.965 341 T HA 0.509 4.863 4.350 0.006 0.000 0.306 341 T C -0.635 174.105 174.700 0.066 0.000 0.991 341 T CA -0.550 61.616 62.100 0.111 0.000 1.001 341 T CB 0.706 69.593 68.868 0.031 0.000 0.984 341 T HN 0.272 nan 8.240 nan 0.000 0.446 342 L N 2.982 124.221 121.223 0.028 0.000 2.399 342 L HA 0.666 5.010 4.340 0.006 0.000 0.265 342 L C -0.685 176.088 176.870 -0.162 0.000 1.089 342 L CA -1.085 53.661 54.840 -0.157 0.000 0.802 342 L CB 1.068 42.999 42.059 -0.212 0.000 1.180 342 L HN 0.434 nan 8.230 nan 0.000 0.454 343 L N 1.969 122.991 121.223 -0.335 0.000 2.446 343 L HA 0.410 4.753 4.340 0.006 0.000 0.268 343 L C -1.015 175.714 176.870 -0.236 0.000 0.975 343 L CA 0.041 54.759 54.840 -0.203 0.000 0.848 343 L CB 1.377 43.348 42.059 -0.147 0.000 1.225 343 L HN 0.262 nan 8.230 nan 0.000 0.410 344 Y N 1.490 121.728 120.300 -0.103 0.000 2.403 344 Y HA 0.674 5.228 4.550 0.006 0.000 0.323 344 Y C 0.267 176.066 175.900 -0.168 0.000 1.226 344 Y CA -0.419 57.628 58.100 -0.088 0.000 1.235 344 Y CB 1.723 40.149 38.460 -0.056 0.000 1.248 344 Y HN 0.473 nan 8.280 nan 0.000 0.489 345 E N 1.241 121.445 120.200 0.006 0.000 2.390 345 E HA 0.583 4.936 4.350 0.006 0.000 0.277 345 E C -1.958 174.571 176.600 -0.117 0.000 0.939 345 E CA -0.660 55.694 56.400 -0.078 0.000 0.769 345 E CB 1.683 31.323 29.700 -0.100 0.000 1.251 345 E HN 0.391 nan 8.360 nan 0.000 0.450 346 I N 2.643 123.157 120.570 -0.092 0.000 2.647 346 I HA 0.470 4.644 4.170 0.006 0.000 0.295 346 I C -0.502 175.608 176.117 -0.011 0.000 1.078 346 I CA -0.686 60.563 61.300 -0.084 0.000 1.048 346 I CB 1.668 39.582 38.000 -0.144 0.000 1.239 346 I HN 0.649 nan 8.210 nan 0.000 0.421 347 R N 5.207 125.652 120.500 -0.093 0.000 2.744 347 R HA 0.914 5.258 4.340 0.006 0.000 0.279 347 R C -1.997 174.501 176.300 0.330 0.000 0.977 347 R CA -0.889 55.180 56.100 -0.051 0.000 0.906 347 R CB 2.147 32.083 30.300 -0.606 0.000 1.197 347 R HN 0.303 nan 8.270 nan 0.000 0.463 348 L N -0.411 121.087 121.223 0.458 0.000 2.493 348 L HA 0.631 4.975 4.340 0.006 0.000 0.265 348 L C -1.000 175.928 176.870 0.096 0.000 0.954 348 L CA -1.115 53.929 54.840 0.339 0.000 0.844 348 L CB 1.602 43.822 42.059 0.268 0.000 1.302 348 L HN 0.916 nan 8.230 nan 0.000 0.405 349 K N 2.188 122.382 120.400 -0.343 0.000 2.513 349 K HA 0.733 5.057 4.320 0.006 0.000 0.251 349 K C -3.155 173.180 176.600 -0.441 0.000 0.939 349 K CA -1.378 54.582 56.287 -0.544 0.000 0.793 349 K CB 3.473 35.321 32.500 -1.087 0.000 1.241 349 K HN 0.506 nan 8.250 nan 0.000 0.431 350 P HA 0.053 nan 4.420 nan 0.000 0.278 350 P C 0.303 177.332 177.300 -0.451 0.000 1.238 350 P CA -0.046 62.519 63.100 -0.892 0.000 0.794 350 P CB 1.556 32.465 31.700 -1.320 0.000 0.955 351 E N 3.621 123.645 120.200 -0.294 0.000 2.241 351 E HA -0.317 4.037 4.350 0.006 0.000 0.244 351 E C 1.898 178.393 176.600 -0.175 0.000 1.070 351 E CA 3.023 59.332 56.400 -0.152 0.000 0.998 351 E CB -0.927 28.743 29.700 -0.050 0.000 0.879 351 E HN 0.644 nan 8.360 nan 0.000 0.501 352 K N 0.450 120.753 120.400 -0.162 0.000 2.000 352 K HA -0.139 4.185 4.320 0.006 0.000 0.218 352 K C 0.892 177.400 176.600 -0.153 0.000 1.053 352 K CA 1.536 57.744 56.287 -0.132 0.000 0.946 352 K CB -0.904 31.533 32.500 -0.105 0.000 0.723 352 K HN 0.252 nan 8.250 nan 0.000 0.446 353 A N 0.793 123.497 122.820 -0.193 0.000 2.644 353 A HA 0.130 4.454 4.320 0.006 0.000 0.225 353 A C 1.141 178.606 177.584 -0.197 0.000 1.122 353 A CA 0.772 52.689 52.037 -0.200 0.000 0.876 353 A CB -0.394 18.450 19.000 -0.261 0.000 0.972 353 A HN 0.722 nan 8.150 nan 0.000 0.494 354 A N 2.011 124.744 122.820 -0.144 0.000 2.478 354 A HA 0.343 4.666 4.320 0.006 0.000 0.210 354 A C 0.772 178.298 177.584 -0.096 0.000 1.728 354 A CA 0.970 52.949 52.037 -0.097 0.000 0.622 354 A CB -0.732 18.237 19.000 -0.052 0.000 1.231 354 A HN 0.904 nan 8.150 nan 0.000 0.497 355 E N -1.342 118.834 120.200 -0.040 0.000 2.345 355 E HA 0.325 4.678 4.350 0.006 0.000 0.259 355 E C -1.155 175.448 176.600 0.005 0.000 1.117 355 E CA -0.575 55.853 56.400 0.046 0.000 0.913 355 E CB 0.370 30.109 29.700 0.065 0.000 1.057 355 E HN 0.557 nan 8.360 nan 0.000 0.432 356 W N 0.614 121.865 121.300 -0.082 0.000 2.166 356 W HA 0.254 4.917 4.660 0.005 0.000 0.364 356 W C 0.007 176.478 176.519 -0.080 0.000 1.344 356 W CA -0.339 56.947 57.345 -0.099 0.000 1.471 356 W CB 0.603 29.946 29.460 -0.195 0.000 1.220 356 W HN 0.382 nan 8.180 nan 0.000 0.666 357 E N 1.633 121.950 120.200 0.195 0.000 2.220 357 E HA 0.325 4.678 4.350 0.006 0.000 0.256 357 E C -0.918 175.640 176.600 -0.070 0.000 0.881 357 E CA -0.484 55.948 56.400 0.052 0.000 0.766 357 E CB 1.162 30.918 29.700 0.094 0.000 1.187 357 E HN 0.185 nan 8.360 nan 0.000 0.419 358 I N 2.320 122.776 120.570 -0.190 0.000 2.331 358 I HA 0.324 4.497 4.170 0.006 0.000 0.292 358 I C -0.308 175.547 176.117 -0.437 0.000 0.998 358 I CA -0.657 60.509 61.300 -0.224 0.000 1.267 358 I CB 0.334 38.288 38.000 -0.076 0.000 1.386 358 I HN 0.446 nan 8.210 nan 0.000 0.476 359 H N 5.048 124.151 119.070 0.056 0.000 2.489 359 H HA 0.332 4.891 4.556 0.006 0.000 0.343 359 H C -0.989 174.309 175.328 -0.049 0.000 1.086 359 H CA -0.531 55.534 56.048 0.029 0.000 1.198 359 H CB 2.065 31.841 29.762 0.023 0.000 1.490 359 H HN 0.543 nan 8.280 nan 0.000 0.504 360 F N 2.810 122.770 119.950 0.017 0.000 2.404 360 F HA 0.391 4.923 4.527 0.007 0.000 0.359 360 F C 0.794 176.582 175.800 -0.021 0.000 1.134 360 F CA -0.565 57.448 58.000 0.021 0.000 1.160 360 F CB 0.448 39.502 39.000 0.090 0.000 1.186 360 F HN 0.708 nan 8.300 nan 0.000 0.526 361 A N 4.810 127.365 122.820 -0.441 0.000 2.066 361 A HA 0.390 4.714 4.320 0.006 0.000 0.218 361 A C 1.705 179.168 177.584 -0.201 0.000 1.157 361 A CA 0.974 52.840 52.037 -0.286 0.000 0.670 361 A CB -1.309 17.687 19.000 -0.008 0.000 0.804 361 A HN 1.573 nan 8.150 nan 0.000 0.453 362 G N -0.796 107.550 108.800 -0.756 0.000 2.512 362 G HA2 -0.356 3.608 3.960 0.006 0.000 0.254 362 G HA3 -0.356 3.608 3.960 0.006 0.000 0.254 362 G C 0.554 175.401 174.900 -0.088 0.000 1.199 362 G CA 0.387 45.172 45.100 -0.526 0.000 0.941 362 G HN 0.629 nan 8.290 nan 0.000 0.569 363 Q N 0.052 119.891 119.800 0.066 0.000 2.415 363 Q HA 0.127 4.471 4.340 0.006 0.000 0.206 363 Q C 0.468 176.557 176.000 0.148 0.000 0.946 363 Q CA 0.435 56.324 55.803 0.143 0.000 0.951 363 Q CB -0.059 28.749 28.738 0.116 0.000 1.026 363 Q HN 0.426 nan 8.270 nan 0.000 0.510 364 Q N 0.634 120.502 119.800 0.114 0.000 2.340 364 Q HA 0.093 4.437 4.340 0.006 0.000 0.259 364 Q C 0.233 176.187 176.000 -0.077 0.000 0.964 364 Q CA 0.031 55.850 55.803 0.028 0.000 0.900 364 Q CB 1.833 30.606 28.738 0.059 0.000 1.228 364 Q HN 0.280 nan 8.270 nan 0.000 0.449 365 T N -0.417 113.900 114.554 -0.395 0.000 3.308 365 T HA 0.014 4.368 4.350 0.006 0.000 0.255 365 T C 0.425 173.988 174.700 -1.894 0.000 1.162 365 T CA 0.255 61.636 62.100 -1.197 0.000 1.031 365 T CB -0.069 68.266 68.868 -0.887 0.000 0.973 365 T HN 0.566 nan 8.240 nan 0.000 0.544 366 E N -0.386 119.163 120.200 -1.086 0.000 2.392 366 E HA 0.681 5.035 4.350 0.006 0.000 0.269 366 E C -1.657 174.870 176.600 -0.123 0.000 0.924 366 E CA -1.211 54.728 56.400 -0.768 0.000 0.784 366 E CB 1.847 31.324 29.700 -0.372 0.000 1.292 366 E HN 0.161 nan 8.360 nan 0.000 0.447 367 F N 0.056 119.880 119.950 -0.211 0.000 2.769 367 F HA 0.422 4.952 4.527 0.005 0.000 0.313 367 F C -1.798 174.079 175.800 0.129 0.000 1.146 367 F CA -0.599 57.441 58.000 0.066 0.000 0.934 367 F CB 1.901 41.054 39.000 0.256 0.000 1.283 367 F HN 0.467 nan 8.300 nan 0.000 0.443 368 K N 4.709 124.886 120.400 -0.372 0.000 2.471 368 K HA 0.668 4.991 4.320 0.006 0.000 0.252 368 K C -1.716 174.596 176.600 -0.481 0.000 0.938 368 K CA -0.653 55.435 56.287 -0.332 0.000 0.796 368 K CB 2.525 34.749 32.500 -0.460 0.000 1.161 368 K HN 0.383 nan 8.250 nan 0.000 0.425 369 I N 4.408 124.884 120.570 -0.156 0.000 2.437 369 I HA 0.222 4.396 4.170 0.006 0.000 0.279 369 I C -0.211 175.880 176.117 -0.044 0.000 1.028 369 I CA -0.304 60.938 61.300 -0.097 0.000 1.142 369 I CB 0.934 38.953 38.000 0.031 0.000 1.266 369 I HN 0.399 nan 8.210 nan 0.000 0.461 370 L N 3.950 125.135 121.223 -0.063 0.000 2.470 370 L HA 0.327 4.671 4.340 0.006 0.000 0.243 370 L C 0.919 177.819 176.870 0.050 0.000 1.227 370 L CA -0.540 54.314 54.840 0.023 0.000 0.824 370 L CB 0.028 42.078 42.059 -0.016 0.000 1.175 370 L HN 0.652 nan 8.230 nan 0.000 0.503 371 S N 0.621 116.368 115.700 0.077 0.000 3.527 371 S HA -0.129 4.345 4.470 0.006 0.000 0.409 371 S C -0.562 174.128 174.600 0.151 0.000 0.900 371 S CA 0.123 58.388 58.200 0.108 0.000 1.320 371 S CB -1.488 61.779 63.200 0.112 0.000 0.915 371 S HN 0.380 nan 8.310 nan 0.000 0.575 372 L N 3.811 125.086 121.223 0.086 0.000 2.345 372 L HA 0.354 4.698 4.340 0.006 0.000 0.274 372 L C 0.775 177.640 176.870 -0.007 0.000 0.999 372 L CA -0.790 54.040 54.840 -0.016 0.000 0.849 372 L CB 0.797 42.770 42.059 -0.143 0.000 1.220 372 L HN 0.523 nan 8.230 nan 0.000 0.422 373 H N 2.208 121.334 119.070 0.093 0.000 2.955 373 H HA 0.117 4.678 4.556 0.007 0.000 0.290 373 H C -2.249 173.126 175.328 0.079 0.000 1.047 373 H CA -2.377 53.718 56.048 0.079 0.000 1.484 373 H CB 0.371 30.183 29.762 0.083 0.000 1.501 373 H HN 0.338 nan 8.280 nan 0.000 0.521 374 P HA -0.254 nan 4.420 nan 0.000 0.226 374 P C 1.834 179.183 177.300 0.081 0.000 1.154 374 P CA 2.787 65.926 63.100 0.064 0.000 0.918 374 P CB -0.244 31.488 31.700 0.053 0.000 0.790 375 G N -2.326 106.551 108.800 0.129 0.000 2.527 375 G HA2 -0.188 3.775 3.960 0.006 0.000 0.219 375 G HA3 -0.188 3.775 3.960 0.006 0.000 0.219 375 G C 0.836 175.815 174.900 0.131 0.000 1.117 375 G CA 0.569 45.745 45.100 0.126 0.000 0.759 375 G HN 0.334 nan 8.290 nan 0.000 0.556 376 Q N -1.491 118.394 119.800 0.143 0.000 2.496 376 Q HA 0.661 5.004 4.340 0.006 0.000 0.286 376 Q C -0.440 175.602 176.000 0.070 0.000 1.103 376 Q CA -0.392 55.452 55.803 0.068 0.000 0.813 376 Q CB 1.394 30.162 28.738 0.050 0.000 1.444 376 Q HN 0.162 nan 8.270 nan 0.000 0.443 377 K N 1.007 121.426 120.400 0.032 0.000 2.259 377 K HA 0.739 5.063 4.320 0.006 0.000 0.252 377 K C -1.629 174.996 176.600 0.042 0.000 0.936 377 K CA -0.409 55.964 56.287 0.143 0.000 0.810 377 K CB 1.101 33.822 32.500 0.369 0.000 1.143 377 K HN 0.511 nan 8.250 nan 0.000 0.427 378 Y N -0.163 120.117 120.300 -0.034 0.000 2.633 378 Y HA 0.754 5.308 4.550 0.006 0.000 0.339 378 Y C -0.541 175.367 175.900 0.014 0.000 1.045 378 Y CA -1.708 56.369 58.100 -0.039 0.000 1.098 378 Y CB 1.844 40.255 38.460 -0.081 0.000 1.296 378 Y HN 0.430 nan 8.280 nan 0.000 0.494 379 L N 1.142 122.472 121.223 0.179 0.000 2.346 379 L HA 0.798 5.141 4.340 0.006 0.000 0.274 379 L C -0.915 176.091 176.870 0.226 0.000 1.007 379 L CA -0.790 54.150 54.840 0.165 0.000 0.818 379 L CB 1.932 44.014 42.059 0.037 0.000 1.284 379 L HN 0.442 nan 8.230 nan 0.000 0.424 380 V N 3.182 123.254 119.914 0.263 0.000 2.808 380 V HA 0.616 4.740 4.120 0.006 0.000 0.308 380 V C -1.450 174.747 176.094 0.170 0.000 1.099 380 V CA -0.300 62.156 62.300 0.261 0.000 0.920 380 V CB 2.159 34.081 31.823 0.165 0.000 1.014 380 V HN 0.864 nan 8.190 nan 0.000 0.425 381 Q N 4.536 124.368 119.800 0.053 0.000 2.397 381 Q HA 0.765 5.108 4.340 0.006 0.000 0.275 381 Q C -1.325 174.677 176.000 0.003 0.000 1.090 381 Q CA -0.753 55.029 55.803 -0.035 0.000 0.809 381 Q CB 3.037 31.636 28.738 -0.231 0.000 1.362 381 Q HN 0.586 nan 8.270 nan 0.000 0.431 382 V N 1.369 121.314 119.914 0.052 0.000 3.046 382 V HA 0.848 4.972 4.120 0.006 0.000 0.316 382 V C -1.110 175.008 176.094 0.040 0.000 1.104 382 V CA -0.554 61.670 62.300 -0.126 0.000 1.006 382 V CB 2.122 33.634 31.823 -0.519 0.000 1.058 382 V HN 0.908 nan 8.190 nan 0.000 0.440 383 R N 3.707 124.151 120.500 -0.093 0.000 2.716 383 R HA 0.750 5.093 4.340 0.006 0.000 0.271 383 R C -1.698 174.554 176.300 -0.079 0.000 1.028 383 R CA -0.138 55.854 56.100 -0.179 0.000 0.883 383 R CB 1.290 31.187 30.300 -0.671 0.000 1.250 383 R HN 1.228 nan 8.270 nan 0.000 0.465 384 C N 0.373 119.607 119.300 -0.109 0.000 2.994 384 C HA 0.882 5.346 4.460 0.006 0.000 0.305 384 C C -1.381 173.449 174.990 -0.266 0.000 1.251 384 C CA -0.810 58.019 59.018 -0.316 0.000 1.478 384 C CB 1.808 29.126 27.740 -0.702 0.000 1.922 384 C HN 1.086 nan 8.230 nan 0.000 0.472 385 K N 1.504 121.576 120.400 -0.548 0.000 2.525 385 K HA 0.742 5.066 4.320 0.006 0.000 0.254 385 K C -3.308 172.997 176.600 -0.491 0.000 0.934 385 K CA -1.055 54.830 56.287 -0.671 0.000 0.802 385 K CB 2.460 34.114 32.500 -1.410 0.000 1.295 385 K HN 0.506 nan 8.250 nan 0.000 0.433 386 P HA 0.053 nan 4.420 nan 0.000 0.280 386 P C -0.108 177.073 177.300 -0.198 0.000 1.244 386 P CA -0.024 63.019 63.100 -0.095 0.000 0.784 386 P CB 1.174 32.967 31.700 0.154 0.000 0.913 387 D N 2.107 122.400 120.400 -0.177 0.000 2.569 387 D HA -0.266 4.378 4.640 0.006 0.000 0.191 387 D C 0.541 176.547 176.300 -0.490 0.000 1.042 387 D CA 1.928 55.752 54.000 -0.293 0.000 0.873 387 D CB -0.267 40.412 40.800 -0.202 0.000 0.946 387 D HN 0.518 nan 8.370 nan 0.000 0.467 388 H N -1.409 117.538 119.070 -0.205 0.000 2.467 388 H HA 0.481 5.040 4.556 0.006 0.000 0.275 388 H C 0.725 175.902 175.328 -0.250 0.000 1.131 388 H CA 0.223 56.158 56.048 -0.188 0.000 0.989 388 H CB 0.425 30.104 29.762 -0.139 0.000 1.696 388 H HN 0.136 nan 8.280 nan 0.000 0.574 389 G N -0.400 108.239 108.800 -0.267 0.000 3.135 389 G HA2 0.297 4.261 3.960 0.006 0.000 0.159 389 G HA3 0.297 4.261 3.960 0.006 0.000 0.159 389 G C -1.234 173.353 174.900 -0.522 0.000 1.244 389 G CA -0.422 44.469 45.100 -0.348 0.000 0.965 389 G HN 0.049 nan 8.290 nan 0.000 0.599 390 Y N -0.771 119.431 120.300 -0.162 0.000 2.334 390 Y HA 0.451 5.005 4.550 0.006 0.000 0.328 390 Y C 0.048 175.802 175.900 -0.243 0.000 1.130 390 Y CA -0.746 57.258 58.100 -0.159 0.000 1.163 390 Y CB 0.975 39.408 38.460 -0.046 0.000 1.207 390 Y HN 0.453 nan 8.280 nan 0.000 0.471 391 W N 1.988 123.329 121.300 0.068 0.000 2.137 391 W HA 0.293 4.956 4.660 0.005 0.000 0.344 391 W C 0.577 177.014 176.519 -0.138 0.000 1.286 391 W CA -0.061 57.215 57.345 -0.116 0.000 1.240 391 W CB 0.592 29.938 29.460 -0.190 0.000 1.141 391 W HN 0.583 nan 8.180 nan 0.000 0.579 392 S N 1.601 117.346 115.700 0.076 0.000 2.694 392 S HA 0.815 5.289 4.470 0.006 0.000 0.278 392 S C -0.035 174.467 174.600 -0.164 0.000 1.152 392 S CA -0.982 57.182 58.200 -0.060 0.000 1.010 392 S CB 0.843 63.985 63.200 -0.096 0.000 1.104 392 S HN 0.653 nan 8.310 nan 0.000 0.547 393 A N -0.637 122.099 122.820 -0.139 0.000 2.287 393 A HA 0.512 4.836 4.320 0.006 0.000 0.273 393 A C -0.791 176.690 177.584 -0.171 0.000 1.091 393 A CA -0.841 51.110 52.037 -0.144 0.000 0.817 393 A CB -0.208 18.759 19.000 -0.055 0.000 1.069 393 A HN 0.785 nan 8.150 nan 0.000 0.492 394 W N 1.328 122.566 121.300 -0.103 0.000 2.287 394 W HA 0.404 5.067 4.660 0.005 0.000 0.313 394 W C 1.227 177.686 176.519 -0.099 0.000 1.267 394 W CA 0.410 57.666 57.345 -0.148 0.000 1.201 394 W CB 1.021 30.339 29.460 -0.238 0.000 1.196 394 W HN 0.873 nan 8.180 nan 0.000 0.536 395 S N 4.314 120.120 115.700 0.177 0.000 2.587 395 S HA 0.291 4.765 4.470 0.006 0.000 0.260 395 S C -2.208 172.455 174.600 0.105 0.000 1.353 395 S CA -1.202 57.059 58.200 0.103 0.000 0.995 395 S CB 0.410 63.658 63.200 0.079 0.000 0.912 395 S HN 0.219 nan 8.310 nan 0.000 0.568 396 P HA 0.322 nan 4.420 nan 0.000 0.276 396 P C -0.913 176.442 177.300 0.092 0.000 1.230 396 P CA -0.333 62.815 63.100 0.079 0.000 0.776 396 P CB 0.361 32.102 31.700 0.068 0.000 0.888 397 A N 3.178 126.063 122.820 0.108 0.000 2.491 397 A HA 0.272 4.595 4.320 0.006 0.000 0.261 397 A C 0.357 178.036 177.584 0.159 0.000 1.101 397 A CA 0.304 52.433 52.037 0.153 0.000 0.772 397 A CB -0.699 18.427 19.000 0.211 0.000 1.043 397 A HN 0.480 nan 8.150 nan 0.000 0.501 398 T N 4.714 119.362 114.554 0.156 0.000 3.005 398 T HA 0.332 4.686 4.350 0.006 0.000 0.323 398 T C -0.012 174.790 174.700 0.170 0.000 1.131 398 T CA -0.036 62.152 62.100 0.146 0.000 0.977 398 T CB -0.800 68.126 68.868 0.096 0.000 1.055 398 T HN 0.510 nan 8.240 nan 0.000 0.562 399 F N 4.325 124.317 119.950 0.070 0.000 2.490 399 F HA 0.637 5.167 4.527 0.005 0.000 0.336 399 F C -0.210 175.631 175.800 0.067 0.000 1.178 399 F CA -0.671 57.370 58.000 0.067 0.000 1.301 399 F CB 0.369 39.396 39.000 0.046 0.000 1.175 399 F HN 0.432 nan 8.300 nan 0.000 0.593 400 I N 1.505 121.372 120.570 -1.172 0.000 3.263 400 I HA 0.269 4.443 4.170 0.006 0.000 0.314 400 I C -1.854 173.762 176.117 -0.834 0.000 1.269 400 I CA -1.023 59.670 61.300 -1.012 0.000 0.942 400 I CB 2.365 40.149 38.000 -0.360 0.000 1.305 400 I HN 0.764 nan 8.210 nan 0.000 0.474 401 Q N 3.266 122.813 119.800 -0.422 0.000 2.285 401 Q HA 0.551 4.895 4.340 0.006 0.000 0.269 401 Q C -1.852 174.105 176.000 -0.072 0.000 1.030 401 Q CA -0.409 55.313 55.803 -0.134 0.000 0.788 401 Q CB 1.712 30.414 28.738 -0.059 0.000 1.266 401 Q HN 0.454 nan 8.270 nan 0.000 0.438 402 I N 6.170 126.729 120.570 -0.018 0.000 2.575 402 I HA 0.335 4.509 4.170 0.006 0.000 0.285 402 I C -1.656 174.447 176.117 -0.024 0.000 1.085 402 I CA -1.583 59.690 61.300 -0.046 0.000 1.403 402 I CB 0.279 38.239 38.000 -0.066 0.000 1.409 402 I HN 0.654 nan 8.210 nan 0.000 0.557 403 P HA 0.280 nan 4.420 nan 0.000 0.333 403 P C -0.561 176.732 177.300 -0.011 0.000 1.343 403 P CA -0.095 62.990 63.100 -0.025 0.000 0.761 403 P CB 0.539 32.215 31.700 -0.039 0.000 1.701 404 S N 0.000 115.692 115.700 -0.013 0.000 2.498 404 S HA 0.000 4.474 4.470 0.006 0.000 0.327 404 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 404 S CB 0.000 63.206 63.200 0.010 0.000 0.593 404 S HN 0.000 nan 8.310 nan 0.000 0.517