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 1hxn_1_A DATA FIRST_RESID 225 DATA SEQUENCE ESTRcDPDLV LSAMVSDNHG ATYVFSGSHY WRLDTNRDGW HSWPIAHQWP DATA SEQUENCE QGPSTVDAAF SWEDKLYLIQ DTKVYVFLTK GGYTLVNGYP KRLEKELGSP DATA SEQUENCE PVISLEAVDA AFVcPGSSRL HIMAGRRLWW LDLKSGAQAT WTELPWPHEK DATA SEQUENCE VDGALcMEKP LGPNScSTSG PNLYLIHGPN LYcYRHVDKL NAAKNLPQPQ DATA SEQUENCE RVSRLLGcTH 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 225 E HA 0.000 nan 4.350 nan 0.000 0.291 225 E C 0.000 176.576 176.600 -0.040 0.000 1.382 225 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 225 E CB 0.000 nan 29.700 nan 0.000 0.812 226 S N -0.779 114.901 115.700 -0.034 0.000 2.688 226 S HA 0.116 4.585 4.470 -0.002 0.000 0.248 226 S C 1.635 176.236 174.600 0.002 0.000 1.361 226 S CA 0.839 59.036 58.200 -0.005 0.000 0.979 226 S CB -0.510 62.705 63.200 0.026 0.000 0.947 226 S HN 1.081 nan 8.310 nan 0.000 0.545 227 T N 1.184 115.762 114.554 0.041 0.000 2.721 227 T HA -0.178 4.171 4.350 -0.002 0.000 0.268 227 T C 2.010 176.743 174.700 0.055 0.000 1.038 227 T CA 1.738 63.879 62.100 0.069 0.000 1.145 227 T CB -0.468 68.471 68.868 0.118 0.000 0.858 227 T HN 0.425 nan 8.240 nan 0.000 0.459 228 R N -0.019 120.499 120.500 0.030 0.000 2.136 228 R HA -0.151 4.188 4.340 -0.002 0.000 0.242 228 R C 2.030 178.152 176.300 -0.297 0.000 1.131 228 R CA 1.885 57.822 56.100 -0.272 0.000 0.937 228 R CB -0.633 29.425 30.300 -0.404 0.000 0.863 228 R HN 0.393 nan 8.270 nan 0.000 0.435 229 c N 0.132 118.601 118.600 -0.219 0.000 2.614 229 c HA 0.219 4.788 4.570 -0.002 0.000 0.299 229 c C 0.080 174.140 174.090 -0.051 0.000 1.293 229 c CA -1.084 55.121 56.329 -0.206 0.000 1.713 229 c CB -1.243 41.113 42.510 -0.257 0.000 1.890 229 c HN 0.324 nan 8.230 nan 0.000 0.602 230 D N 2.467 122.843 120.400 -0.041 0.000 2.382 230 D HA 0.122 4.760 4.640 -0.002 0.000 0.245 230 D C -0.940 175.364 176.300 0.006 0.000 1.120 230 D CA -0.831 53.167 54.000 -0.002 0.000 0.890 230 D CB 1.198 41.999 40.800 0.000 0.000 1.201 230 D HN 0.149 nan 8.370 nan 0.000 0.433 231 P HA -0.037 nan 4.420 nan 0.000 0.225 231 P C 0.145 177.442 177.300 -0.005 0.000 1.156 231 P CA 0.682 63.785 63.100 0.005 0.000 0.787 231 P CB 0.448 32.144 31.700 -0.007 0.000 0.802 232 D N -0.453 119.947 120.400 0.000 0.000 2.340 232 D HA 0.072 4.710 4.640 -0.002 0.000 0.217 232 D C 0.514 176.822 176.300 0.014 0.000 1.081 232 D CA -0.265 53.737 54.000 0.004 0.000 0.842 232 D CB -0.217 40.587 40.800 0.007 0.000 0.934 232 D HN 0.084 nan 8.370 nan 0.000 0.511 233 L N 1.336 122.567 121.223 0.013 0.000 2.513 233 L HA 0.093 4.431 4.340 -0.002 0.000 0.272 233 L C -0.680 176.214 176.870 0.039 0.000 1.187 233 L CA 0.326 55.187 54.840 0.035 0.000 0.895 233 L CB 0.813 42.881 42.059 0.016 0.000 1.147 233 L HN -0.302 nan 8.230 nan 0.000 0.483 234 V N 6.812 126.770 119.914 0.073 0.000 2.531 234 V HA 0.399 4.518 4.120 -0.002 0.000 0.301 234 V C 0.134 176.312 176.094 0.139 0.000 1.034 234 V CA -0.692 61.658 62.300 0.083 0.000 0.865 234 V CB 1.674 33.543 31.823 0.076 0.000 0.995 234 V HN 0.664 nan 8.190 nan 0.000 0.424 235 L N 3.391 124.706 121.223 0.154 0.000 2.421 235 L HA 0.467 4.806 4.340 -0.002 0.000 0.263 235 L C 1.134 178.134 176.870 0.217 0.000 1.122 235 L CA -0.039 54.931 54.840 0.216 0.000 0.804 235 L CB 1.761 43.946 42.059 0.209 0.000 1.150 235 L HN 0.836 nan 8.230 nan 0.000 0.457 236 S N -0.704 115.146 115.700 0.251 0.000 2.604 236 S HA 0.602 5.071 4.470 -0.002 0.000 0.235 236 S C 0.129 174.849 174.600 0.200 0.000 1.043 236 S CA 0.128 58.452 58.200 0.207 0.000 0.997 236 S CB 0.866 64.166 63.200 0.167 0.000 0.956 236 S HN 0.757 nan 8.310 nan 0.000 0.535 237 A N 1.072 124.060 122.820 0.281 0.000 2.583 237 A HA 0.721 5.039 4.320 -0.002 0.000 0.292 237 A C -1.714 176.128 177.584 0.430 0.000 1.045 237 A CA -0.953 51.246 52.037 0.270 0.000 0.672 237 A CB 0.682 19.718 19.000 0.060 0.000 1.283 237 A HN 0.330 nan 8.150 nan 0.000 0.419 238 M N 0.866 120.686 119.600 0.368 0.000 2.433 238 M HA 0.810 5.288 4.480 -0.002 0.000 0.290 238 M C -0.954 175.567 176.300 0.369 0.000 1.173 238 M CA -0.991 54.541 55.300 0.388 0.000 0.905 238 M CB 2.085 34.858 32.600 0.289 0.000 1.692 238 M HN 1.133 nan 8.290 nan 0.000 0.462 239 V N 0.501 120.655 119.914 0.400 0.000 3.167 239 V HA 0.755 4.873 4.120 -0.002 0.000 0.293 239 V C -1.904 174.413 176.094 0.373 0.000 1.379 239 V CA -0.162 62.358 62.300 0.367 0.000 1.019 239 V CB 2.736 34.761 31.823 0.336 0.000 1.115 239 V HN 0.984 nan 8.190 nan 0.000 0.442 240 S N 2.535 118.432 115.700 0.329 0.000 2.536 240 S HA 0.690 5.158 4.470 -0.002 0.000 0.287 240 S C -1.493 173.300 174.600 0.322 0.000 1.101 240 S CA -0.431 57.943 58.200 0.290 0.000 0.950 240 S CB 1.505 64.838 63.200 0.221 0.000 1.056 240 S HN 1.135 nan 8.310 nan 0.000 0.481 241 D N 2.131 122.740 120.400 0.348 0.000 2.229 241 D HA 0.220 4.858 4.640 -0.002 0.000 0.249 241 D C 0.987 177.471 176.300 0.307 0.000 1.027 241 D CA -0.655 53.572 54.000 0.378 0.000 0.923 241 D CB 0.357 41.469 40.800 0.520 0.000 1.174 241 D HN 0.563 nan 8.370 nan 0.000 0.443 242 N N 0.776 119.652 118.700 0.293 0.000 2.396 242 N HA -0.301 4.437 4.740 -0.002 0.000 0.191 242 N C 0.639 176.205 175.510 0.093 0.000 1.015 242 N CA 1.594 54.752 53.050 0.179 0.000 0.893 242 N CB -0.689 37.879 38.487 0.136 0.000 0.956 242 N HN 0.515 nan 8.380 nan 0.000 0.445 243 H N -1.914 117.220 119.070 0.106 0.000 2.553 243 H HA 0.341 4.896 4.556 -0.002 0.000 0.265 243 H C 1.529 176.893 175.328 0.060 0.000 0.964 243 H CA 0.572 56.660 56.048 0.066 0.000 1.156 243 H CB 0.447 30.236 29.762 0.045 0.000 1.411 243 H HN 0.435 nan 8.280 nan 0.000 0.558 244 G N -0.525 108.382 108.800 0.178 0.000 2.184 244 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.206 244 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.206 244 G C 0.381 175.328 174.900 0.078 0.000 0.995 244 G CA -0.100 45.068 45.100 0.112 0.000 0.651 244 G HN 0.619 nan 8.290 nan 0.000 0.511 245 A N 0.838 123.716 122.820 0.096 0.000 2.404 245 A HA 0.672 4.990 4.320 -0.002 0.000 0.273 245 A C 0.532 178.035 177.584 -0.135 0.000 1.144 245 A CA 1.004 53.008 52.037 -0.055 0.000 0.806 245 A CB 0.335 19.346 19.000 0.017 0.000 1.080 245 A HN 0.691 nan 8.150 nan 0.000 0.509 246 T N 3.062 117.461 114.554 -0.258 0.000 2.771 246 T HA 0.569 4.918 4.350 -0.002 0.000 0.281 246 T C -1.046 173.486 174.700 -0.279 0.000 0.982 246 T CA 0.185 62.208 62.100 -0.129 0.000 0.978 246 T CB 0.331 69.198 68.868 -0.002 0.000 0.930 246 T HN 0.443 nan 8.240 nan 0.000 0.447 247 Y N 0.843 121.246 120.300 0.170 0.000 2.485 247 Y HA 0.666 5.215 4.550 -0.002 0.000 0.345 247 Y C -0.219 175.741 175.900 0.101 0.000 0.998 247 Y CA -1.148 57.012 58.100 0.100 0.000 1.059 247 Y CB 1.755 40.170 38.460 -0.075 0.000 1.234 247 Y HN 0.311 nan 8.280 nan 0.000 0.461 248 V N 3.899 123.971 119.914 0.263 0.000 2.531 248 V HA 0.452 4.570 4.120 -0.002 0.000 0.301 248 V C -1.116 175.128 176.094 0.249 0.000 1.034 248 V CA -1.007 61.476 62.300 0.306 0.000 0.865 248 V CB 1.295 33.312 31.823 0.322 0.000 0.995 248 V HN 0.529 nan 8.190 nan 0.000 0.424 249 F N 2.394 122.548 119.950 0.339 0.000 2.458 249 F HA 0.636 5.162 4.527 -0.003 0.000 0.330 249 F C 0.680 176.640 175.800 0.266 0.000 1.082 249 F CA -0.490 57.682 58.000 0.286 0.000 0.995 249 F CB 2.104 41.187 39.000 0.139 0.000 1.170 249 F HN 0.363 nan 8.300 nan 0.000 0.478 250 S N 1.635 117.581 115.700 0.411 0.000 2.279 250 S HA 0.529 4.998 4.470 -0.002 0.000 0.176 250 S C 0.329 175.067 174.600 0.229 0.000 1.554 250 S CA 0.126 58.504 58.200 0.296 0.000 1.242 250 S CB -0.262 63.115 63.200 0.295 0.000 1.163 250 S HN 1.222 nan 8.310 nan 0.000 0.449 251 G N 3.543 112.472 108.800 0.215 0.000 2.675 251 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.312 251 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.312 251 G C 1.131 176.146 174.900 0.191 0.000 1.186 251 G CA 0.992 46.190 45.100 0.164 0.000 0.965 251 G HN 1.740 nan 8.290 nan 0.000 0.548 252 S N 0.778 116.617 115.700 0.231 0.000 2.577 252 S HA 0.517 4.985 4.470 -0.002 0.000 0.219 252 S C 0.628 175.368 174.600 0.233 0.000 0.962 252 S CA 0.914 59.256 58.200 0.238 0.000 0.921 252 S CB 0.110 63.445 63.200 0.224 0.000 0.789 252 S HN 0.913 nan 8.310 nan 0.000 0.497 253 H N -0.141 118.972 119.070 0.072 0.000 2.907 253 H HA 0.702 5.256 4.556 -0.002 0.000 0.361 253 H C -0.881 174.439 175.328 -0.014 0.000 1.194 253 H CA -0.800 55.211 56.048 -0.063 0.000 1.152 253 H CB 1.249 30.809 29.762 -0.337 0.000 1.867 253 H HN 0.387 nan 8.280 nan 0.000 0.561 254 Y N -2.260 117.930 120.300 -0.182 0.000 2.655 254 Y HA 0.620 5.168 4.550 -0.003 0.000 0.336 254 Y C -1.884 173.851 175.900 -0.275 0.000 1.154 254 Y CA -1.412 56.538 58.100 -0.250 0.000 1.055 254 Y CB 1.514 39.701 38.460 -0.456 0.000 1.295 254 Y HN 0.472 nan 8.280 nan 0.000 0.465 255 W N 1.400 122.863 121.300 0.272 0.000 2.950 255 W HA 0.576 5.235 4.660 -0.001 0.000 0.340 255 W C -0.833 175.946 176.519 0.433 0.000 1.139 255 W CA -0.998 56.516 57.345 0.283 0.000 1.188 255 W CB 2.657 32.280 29.460 0.273 0.000 1.426 255 W HN 0.563 nan 8.180 nan 0.000 0.531 256 R N 2.907 123.780 120.500 0.622 0.000 2.288 256 R HA 0.326 4.665 4.340 -0.002 0.000 0.326 256 R C 0.745 177.115 176.300 0.118 0.000 0.959 256 R CA -0.201 56.079 56.100 0.300 0.000 0.834 256 R CB 0.638 31.108 30.300 0.284 0.000 1.157 256 R HN 0.534 nan 8.270 nan 0.000 0.470 257 L N 2.678 123.931 121.223 0.050 0.000 2.416 257 L HA 0.068 4.407 4.340 -0.002 0.000 0.216 257 L C 1.287 178.110 176.870 -0.079 0.000 1.098 257 L CA 0.280 55.118 54.840 -0.004 0.000 0.840 257 L CB -0.154 41.964 42.059 0.099 0.000 0.981 257 L HN 0.581 nan 8.230 nan 0.000 0.462 258 D N -0.123 120.222 120.400 -0.092 0.000 2.352 258 D HA -0.028 4.611 4.640 -0.002 0.000 0.236 258 D C 0.973 177.226 176.300 -0.078 0.000 1.148 258 D CA 0.175 54.130 54.000 -0.076 0.000 0.844 258 D CB -0.026 40.735 40.800 -0.065 0.000 0.933 258 D HN 0.138 nan 8.370 nan 0.000 0.507 259 T N 0.354 114.847 114.554 -0.103 0.000 2.334 259 T HA -0.117 4.231 4.350 -0.002 0.000 0.224 259 T C 1.807 176.464 174.700 -0.072 0.000 1.464 259 T CA 3.026 65.073 62.100 -0.088 0.000 1.331 259 T CB -0.737 68.045 68.868 -0.143 0.000 0.874 259 T HN 0.631 nan 8.240 nan 0.000 0.385 260 N N -1.008 117.634 118.700 -0.096 0.000 2.482 260 N HA 0.384 5.123 4.740 -0.002 0.000 0.317 260 N C 0.858 176.309 175.510 -0.099 0.000 1.084 260 N CA 1.025 54.031 53.050 -0.073 0.000 1.911 260 N CB -0.173 38.286 38.487 -0.047 0.000 2.221 260 N HN 1.007 nan 8.380 nan 0.000 1.173 261 R N 0.596 121.015 120.500 -0.135 0.000 2.100 261 R HA 0.255 4.594 4.340 -0.002 0.000 0.147 261 R C -0.961 175.252 176.300 -0.145 0.000 0.827 261 R CA 0.366 56.362 56.100 -0.173 0.000 0.681 261 R CB -1.900 28.337 30.300 -0.105 0.000 1.298 261 R HN 0.458 nan 8.270 nan 0.000 0.368 262 D N 1.052 121.366 120.400 -0.144 0.000 3.057 262 D HA 0.449 5.088 4.640 -0.002 0.000 0.246 262 D C 1.182 177.450 176.300 -0.052 0.000 1.238 262 D CA 1.284 55.252 54.000 -0.053 0.000 0.949 262 D CB 0.170 40.986 40.800 0.028 0.000 1.086 262 D HN 1.389 nan 8.370 nan 0.000 0.487 263 G N 0.430 109.166 108.800 -0.106 0.000 2.806 263 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.236 263 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.236 263 G C -0.028 174.816 174.900 -0.093 0.000 1.387 263 G CA -0.294 44.779 45.100 -0.044 0.000 0.884 263 G HN 0.452 nan 8.290 nan 0.000 0.560 264 W N 0.136 121.489 121.300 0.088 0.000 2.159 264 W HA 0.428 5.087 4.660 -0.002 0.000 0.375 264 W C 0.789 177.440 176.519 0.219 0.000 0.794 264 W CA -0.652 56.772 57.345 0.131 0.000 2.716 264 W CB 0.277 29.750 29.460 0.022 0.000 1.583 264 W HN 0.786 nan 8.180 nan 0.000 0.702 265 H N 1.144 120.295 119.070 0.134 0.000 2.803 265 H HA 0.235 4.790 4.556 -0.002 0.000 0.330 265 H C 0.534 175.577 175.328 -0.474 0.000 1.057 265 H CA 0.249 56.157 56.048 -0.234 0.000 1.458 265 H CB 1.045 30.456 29.762 -0.586 0.000 1.470 265 H HN -0.006 nan 8.280 nan 0.000 0.560 266 S N 4.593 119.657 115.700 -1.060 0.000 2.480 266 S HA 0.347 4.816 4.470 -0.002 0.000 0.286 266 S C -0.929 172.846 174.600 -1.375 0.000 1.180 266 S CA -0.827 56.544 58.200 -1.382 0.000 1.075 266 S CB 0.482 62.765 63.200 -1.528 0.000 0.996 266 S HN 0.604 nan 8.310 nan 0.000 0.487 267 W N 2.754 123.418 121.300 -1.059 0.000 2.639 267 W HA 0.525 5.184 4.660 -0.002 0.000 0.347 267 W C -2.354 173.666 176.519 -0.832 0.000 1.067 267 W CA -2.452 54.342 57.345 -0.919 0.000 1.218 267 W CB 1.067 29.880 29.460 -1.077 0.000 1.393 267 W HN 0.489 nan 8.180 nan 0.000 0.557 268 P HA 0.147 nan 4.420 nan 0.000 0.279 268 P C 0.638 178.023 177.300 0.141 0.000 1.239 268 P CA -0.013 62.824 63.100 -0.438 0.000 0.789 268 P CB 1.261 32.800 31.700 -0.268 0.000 0.933 269 I N 2.301 123.016 120.570 0.243 0.000 2.185 269 I HA -0.352 3.817 4.170 -0.002 0.000 0.246 269 I C 2.407 178.777 176.117 0.422 0.000 1.088 269 I CA 2.281 63.873 61.300 0.485 0.000 1.347 269 I CB -0.710 37.444 38.000 0.257 0.000 1.041 269 I HN 0.386 nan 8.210 nan 0.000 0.415 270 A N -0.593 122.370 122.820 0.239 0.000 2.076 270 A HA -0.293 4.026 4.320 -0.002 0.000 0.220 270 A C 2.232 179.897 177.584 0.135 0.000 1.160 270 A CA 1.603 53.745 52.037 0.174 0.000 0.653 270 A CB -1.115 17.956 19.000 0.118 0.000 0.801 270 A HN 0.591 nan 8.150 nan 0.000 0.455 271 H N -0.901 118.231 119.070 0.102 0.000 2.357 271 H HA -0.165 4.390 4.556 -0.002 0.000 0.296 271 H C 1.802 177.017 175.328 -0.188 0.000 1.108 271 H CA 2.264 58.292 56.048 -0.033 0.000 1.273 271 H CB 0.186 29.912 29.762 -0.059 0.000 1.367 271 H HN 0.642 nan 8.280 nan 0.000 0.498 272 Q N -1.633 117.972 119.800 -0.325 0.000 2.280 272 Q HA 0.039 4.377 4.340 -0.002 0.000 0.244 272 Q C -0.060 175.432 176.000 -0.847 0.000 0.847 272 Q CA -0.240 55.104 55.803 -0.766 0.000 0.945 272 Q CB 1.096 29.114 28.738 -1.199 0.000 1.115 272 Q HN 0.389 nan 8.270 nan 0.000 0.513 273 W N 1.868 123.032 121.300 -0.227 0.000 1.817 273 W HA 0.266 4.924 4.660 -0.002 0.000 0.289 273 W C -2.073 174.433 176.519 -0.022 0.000 0.841 273 W CA -1.890 55.292 57.345 -0.271 0.000 2.216 273 W CB 0.606 29.707 29.460 -0.599 0.000 2.396 273 W HN 0.101 nan 8.180 nan 0.000 0.421 274 P HA -0.256 nan 4.420 nan 0.000 0.225 274 P C 0.568 177.975 177.300 0.180 0.000 1.154 274 P CA 2.382 65.556 63.100 0.125 0.000 0.933 274 P CB 0.272 32.021 31.700 0.081 0.000 0.790 275 Q N -0.650 119.312 119.800 0.270 0.000 2.206 275 Q HA 0.393 4.732 4.340 -0.002 0.000 0.265 275 Q C 0.973 177.167 176.000 0.323 0.000 0.866 275 Q CA -0.335 55.615 55.803 0.246 0.000 1.073 275 Q CB 0.693 29.548 28.738 0.195 0.000 1.165 275 Q HN 0.175 nan 8.270 nan 0.000 0.465 276 G N 2.047 111.030 108.800 0.305 0.000 2.543 276 G HA2 0.407 4.366 3.960 -0.002 0.000 0.267 276 G HA3 0.407 4.366 3.960 -0.002 0.000 0.267 276 G C -2.412 172.309 174.900 -0.298 0.000 1.406 276 G CA -0.931 44.210 45.100 0.067 0.000 1.048 276 G HN 0.016 nan 8.290 nan 0.000 0.548 277 P HA 0.231 nan 4.420 nan 0.000 0.276 277 P C 0.475 177.666 177.300 -0.182 0.000 1.252 277 P CA -0.257 62.550 63.100 -0.489 0.000 0.802 277 P CB 1.676 33.004 31.700 -0.620 0.000 1.035 278 S N -0.524 115.137 115.700 -0.065 0.000 2.387 278 S HA -0.007 4.462 4.470 -0.002 0.000 0.226 278 S C 1.120 175.720 174.600 -0.000 0.000 1.026 278 S CA 1.288 59.485 58.200 -0.004 0.000 0.972 278 S CB -0.565 62.653 63.200 0.030 0.000 0.814 278 S HN 0.832 nan 8.310 nan 0.000 0.477 279 T N -1.121 113.415 114.554 -0.030 0.000 2.883 279 T HA 0.701 5.049 4.350 -0.002 0.000 0.296 279 T C -0.997 173.636 174.700 -0.112 0.000 1.117 279 T CA -0.845 61.246 62.100 -0.015 0.000 1.006 279 T CB 1.916 70.803 68.868 0.031 0.000 1.191 279 T HN -0.141 nan 8.240 nan 0.000 0.508 280 V N 2.024 121.852 119.914 -0.142 0.000 2.487 280 V HA 0.395 4.514 4.120 -0.002 0.000 0.298 280 V C -0.239 175.768 176.094 -0.144 0.000 1.028 280 V CA -0.617 61.505 62.300 -0.298 0.000 0.860 280 V CB 1.716 33.064 31.823 -0.792 0.000 0.991 280 V HN 1.022 nan 8.190 nan 0.000 0.427 281 D N 2.742 123.091 120.400 -0.086 0.000 2.355 281 D HA 0.445 5.083 4.640 -0.002 0.000 0.206 281 D C 0.552 176.873 176.300 0.035 0.000 1.010 281 D CA 1.017 55.025 54.000 0.012 0.000 0.875 281 D CB 1.295 42.125 40.800 0.049 0.000 0.966 281 D HN 0.697 nan 8.370 nan 0.000 0.512 282 A N -0.211 122.600 122.820 -0.015 0.000 2.597 282 A HA 0.747 5.065 4.320 -0.002 0.000 0.292 282 A C -1.726 175.851 177.584 -0.011 0.000 1.057 282 A CA -0.191 51.877 52.037 0.052 0.000 0.674 282 A CB 1.425 20.507 19.000 0.136 0.000 1.278 282 A HN 0.072 nan 8.150 nan 0.000 0.416 283 A N 0.343 123.210 122.820 0.079 0.000 2.574 283 A HA 0.960 5.279 4.320 -0.002 0.000 0.297 283 A C -0.977 176.764 177.584 0.262 0.000 1.062 283 A CA -0.123 51.929 52.037 0.025 0.000 0.686 283 A CB 0.793 19.690 19.000 -0.172 0.000 1.285 283 A HN 2.248 nan 8.150 nan 0.000 0.403 284 F N -0.348 119.663 119.950 0.101 0.000 2.711 284 F HA 0.876 5.402 4.527 -0.002 0.000 0.313 284 F C -0.331 175.614 175.800 0.243 0.000 1.141 284 F CA -0.397 57.681 58.000 0.131 0.000 0.941 284 F CB 1.349 40.355 39.000 0.011 0.000 1.349 284 F HN 0.919 nan 8.300 nan 0.000 0.464 285 S N 0.174 116.159 115.700 0.476 0.000 2.548 285 S HA 0.731 5.200 4.470 -0.002 0.000 0.286 285 S C -2.153 172.813 174.600 0.610 0.000 1.098 285 S CA -0.408 58.075 58.200 0.470 0.000 0.930 285 S CB 2.041 65.465 63.200 0.373 0.000 1.070 285 S HN 1.212 nan 8.310 nan 0.000 0.480 286 W N 2.463 124.000 121.300 0.395 0.000 3.042 286 W HA 0.537 5.195 4.660 -0.002 0.000 0.337 286 W C -0.045 176.636 176.519 0.269 0.000 1.086 286 W CA -0.409 57.122 57.345 0.309 0.000 1.236 286 W CB 0.586 30.225 29.460 0.298 0.000 1.381 286 W HN 1.120 nan 8.180 nan 0.000 0.472 287 E N 1.476 121.593 120.200 -0.139 0.000 3.132 287 E HA -0.336 4.012 4.350 -0.002 0.000 0.362 287 E C 0.252 176.845 176.600 -0.011 0.000 1.473 287 E CA 2.233 58.489 56.400 -0.239 0.000 1.471 287 E CB -0.852 28.502 29.700 -0.576 0.000 1.727 287 E HN 0.619 nan 8.360 nan 0.000 0.509 288 D N 1.567 121.960 120.400 -0.012 0.000 2.559 288 D HA 0.238 4.876 4.640 -0.002 0.000 0.234 288 D C -0.475 175.894 176.300 0.114 0.000 1.226 288 D CA 0.115 54.160 54.000 0.074 0.000 0.830 288 D CB 0.162 40.985 40.800 0.038 0.000 1.028 288 D HN 0.106 nan 8.370 nan 0.000 0.492 289 K N 0.436 120.926 120.400 0.149 0.000 2.316 289 K HA 0.459 4.778 4.320 -0.002 0.000 0.251 289 K C -1.150 175.588 176.600 0.230 0.000 0.934 289 K CA -0.910 55.452 56.287 0.126 0.000 0.802 289 K CB 2.745 35.261 32.500 0.027 0.000 1.171 289 K HN -0.023 nan 8.250 nan 0.000 0.426 290 L N 4.101 125.404 121.223 0.134 0.000 2.333 290 L HA 0.457 4.795 4.340 -0.002 0.000 0.280 290 L C -1.561 175.285 176.870 -0.041 0.000 1.004 290 L CA -0.605 54.326 54.840 0.150 0.000 0.820 290 L CB 0.773 42.926 42.059 0.157 0.000 1.247 290 L HN 0.618 nan 8.230 nan 0.000 0.416 291 Y N 5.025 125.111 120.300 -0.357 0.000 2.341 291 Y HA 0.523 5.072 4.550 -0.002 0.000 0.337 291 Y C 0.016 175.658 175.900 -0.431 0.000 1.014 291 Y CA -0.814 56.980 58.100 -0.511 0.000 1.111 291 Y CB 1.641 39.353 38.460 -1.246 0.000 1.194 291 Y HN 0.344 nan 8.280 nan 0.000 0.462 292 L N 5.443 126.586 121.223 -0.133 0.000 2.333 292 L HA 0.607 4.946 4.340 -0.002 0.000 0.280 292 L C -0.837 176.002 176.870 -0.052 0.000 1.004 292 L CA -0.681 54.009 54.840 -0.249 0.000 0.820 292 L CB 1.667 43.451 42.059 -0.458 0.000 1.247 292 L HN 0.531 nan 8.230 nan 0.000 0.416 293 I N 3.104 123.637 120.570 -0.063 0.000 2.404 293 I HA 0.363 4.532 4.170 -0.002 0.000 0.293 293 I C -0.311 175.815 176.117 0.015 0.000 0.992 293 I CA -0.259 61.079 61.300 0.063 0.000 1.149 293 I CB 1.919 39.988 38.000 0.115 0.000 1.315 293 I HN 0.582 nan 8.210 nan 0.000 0.446 294 Q N 6.091 125.944 119.800 0.089 0.000 2.290 294 Q HA 0.243 4.581 4.340 -0.002 0.000 0.269 294 Q C -0.770 175.288 176.000 0.097 0.000 1.016 294 Q CA -0.419 55.420 55.803 0.060 0.000 0.754 294 Q CB 1.291 30.060 28.738 0.053 0.000 1.247 294 Q HN 0.774 nan 8.270 nan 0.000 0.451 295 D N 1.347 121.793 120.400 0.076 0.000 4.072 295 D HA -0.256 4.383 4.640 -0.002 0.000 0.146 295 D C 0.485 176.835 176.300 0.083 0.000 0.777 295 D CA 2.757 56.803 54.000 0.076 0.000 1.099 295 D CB -0.978 39.863 40.800 0.069 0.000 0.497 295 D HN 0.739 nan 8.370 nan 0.000 0.483 296 T N -1.435 113.164 114.554 0.076 0.000 3.129 296 T HA 0.391 4.740 4.350 -0.002 0.000 0.267 296 T C 0.459 175.205 174.700 0.077 0.000 1.018 296 T CA -0.254 61.888 62.100 0.069 0.000 0.903 296 T CB 0.664 69.555 68.868 0.038 0.000 1.067 296 T HN 0.142 nan 8.240 nan 0.000 0.549 297 K N 1.452 121.914 120.400 0.104 0.000 2.138 297 K HA 0.669 4.988 4.320 -0.002 0.000 0.263 297 K C -0.994 175.708 176.600 0.170 0.000 0.965 297 K CA -0.792 55.554 56.287 0.098 0.000 0.868 297 K CB 2.302 34.867 32.500 0.108 0.000 1.083 297 K HN 0.002 nan 8.250 nan 0.000 0.443 298 V N 2.863 122.850 119.914 0.122 0.000 2.555 298 V HA 0.372 4.491 4.120 -0.002 0.000 0.302 298 V C -1.143 175.012 176.094 0.102 0.000 1.038 298 V CA -1.004 61.412 62.300 0.194 0.000 0.887 298 V CB 0.755 32.708 31.823 0.218 0.000 0.991 298 V HN 0.563 nan 8.190 nan 0.000 0.434 299 Y N 2.275 122.547 120.300 -0.047 0.000 2.364 299 Y HA 0.694 5.243 4.550 -0.002 0.000 0.340 299 Y C -0.066 175.576 175.900 -0.432 0.000 0.975 299 Y CA -1.003 56.980 58.100 -0.195 0.000 1.089 299 Y CB 2.140 40.556 38.460 -0.073 0.000 1.192 299 Y HN 0.376 nan 8.280 nan 0.000 0.454 300 V N 5.075 124.526 119.914 -0.773 0.000 2.448 300 V HA 0.477 4.596 4.120 -0.002 0.000 0.295 300 V C -0.860 174.817 176.094 -0.696 0.000 1.025 300 V CA -1.003 60.766 62.300 -0.885 0.000 0.859 300 V CB 1.075 32.068 31.823 -1.383 0.000 0.988 300 V HN 0.491 nan 8.190 nan 0.000 0.431 301 F N 3.709 123.484 119.950 -0.292 0.000 2.538 301 F HA 0.624 5.149 4.527 -0.002 0.000 0.325 301 F C 0.016 175.807 175.800 -0.016 0.000 1.066 301 F CA -0.753 57.214 58.000 -0.054 0.000 0.946 301 F CB 1.737 40.818 39.000 0.136 0.000 1.199 301 F HN 0.207 nan 8.300 nan 0.000 0.473 302 L N 1.256 122.603 121.223 0.207 0.000 2.325 302 L HA 0.384 4.723 4.340 -0.002 0.000 0.279 302 L C 0.677 177.664 176.870 0.195 0.000 1.054 302 L CA -0.316 54.606 54.840 0.136 0.000 0.804 302 L CB 1.768 43.866 42.059 0.065 0.000 1.200 302 L HN 0.842 nan 8.230 nan 0.000 0.436 303 T N -1.910 112.740 114.554 0.160 0.000 3.258 303 T HA 0.142 4.491 4.350 -0.002 0.000 0.263 303 T C 1.108 175.801 174.700 -0.013 0.000 0.983 303 T CA -0.625 61.525 62.100 0.083 0.000 0.907 303 T CB 0.119 69.113 68.868 0.210 0.000 1.096 303 T HN 0.346 nan 8.240 nan 0.000 0.556 304 K N 2.863 123.260 120.400 -0.005 0.000 1.970 304 K HA 0.087 4.406 4.320 -0.002 0.000 0.225 304 K C 1.513 178.062 176.600 -0.085 0.000 1.045 304 K CA 1.616 57.896 56.287 -0.012 0.000 1.002 304 K CB -0.964 31.529 32.500 -0.013 0.000 0.743 304 K HN 0.531 nan 8.250 nan 0.000 0.445 305 G N -0.607 108.116 108.800 -0.128 0.000 4.876 305 G HA2 0.503 4.461 3.960 -0.002 0.000 0.304 305 G HA3 0.503 4.461 3.960 -0.002 0.000 0.304 305 G C -0.518 174.239 174.900 -0.238 0.000 1.396 305 G CA 0.160 45.153 45.100 -0.178 0.000 0.978 305 G HN 0.533 nan 8.290 nan 0.000 0.565 306 G N 0.175 108.744 108.800 -0.386 0.000 2.640 306 G HA2 0.031 3.989 3.960 -0.002 0.000 0.686 306 G HA3 0.031 3.989 3.960 -0.002 0.000 0.686 306 G C -0.720 173.946 174.900 -0.389 0.000 1.229 306 G CA -1.207 43.609 45.100 -0.474 0.000 0.796 306 G HN 0.486 nan 8.290 nan 0.000 0.654 307 Y N 0.908 121.120 120.300 -0.146 0.000 2.496 307 Y HA 0.482 5.030 4.550 -0.002 0.000 0.334 307 Y C 1.430 177.432 175.900 0.171 0.000 1.080 307 Y CA 0.391 58.493 58.100 0.003 0.000 1.355 307 Y CB 0.898 39.251 38.460 -0.179 0.000 1.193 307 Y HN 0.609 nan 8.280 nan 0.000 0.523 308 T N 3.075 117.856 114.554 0.379 0.000 2.812 308 T HA 0.400 4.749 4.350 -0.002 0.000 0.282 308 T C -0.541 174.269 174.700 0.183 0.000 0.990 308 T CA -0.919 61.335 62.100 0.258 0.000 0.960 308 T CB 1.463 70.393 68.868 0.103 0.000 0.948 308 T HN 0.428 nan 8.240 nan 0.000 0.438 309 L N 3.845 125.087 121.223 0.032 0.000 2.499 309 L HA 0.270 4.609 4.340 -0.002 0.000 0.273 309 L C -0.002 176.754 176.870 -0.191 0.000 1.195 309 L CA 0.148 54.757 54.840 -0.386 0.000 0.882 309 L CB 0.411 42.297 42.059 -0.288 0.000 1.133 309 L HN 0.578 nan 8.230 nan 0.000 0.483 310 V N 5.240 125.006 119.914 -0.246 0.000 2.686 310 V HA 0.080 4.198 4.120 -0.002 0.000 0.295 310 V C 0.632 176.803 176.094 0.129 0.000 1.055 310 V CA -0.614 61.665 62.300 -0.035 0.000 1.050 310 V CB 0.950 32.734 31.823 -0.065 0.000 0.984 310 V HN 0.825 nan 8.190 nan 0.000 0.482 311 N N 3.012 121.759 118.700 0.078 0.000 2.359 311 N HA 0.130 4.868 4.740 -0.002 0.000 0.261 311 N C 1.050 176.559 175.510 -0.003 0.000 1.267 311 N CA 1.573 54.642 53.050 0.032 0.000 0.864 311 N CB 0.799 39.294 38.487 0.013 0.000 1.063 311 N HN 1.046 nan 8.380 nan 0.000 0.474 312 G N 1.910 110.656 108.800 -0.090 0.000 2.194 312 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.236 312 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.236 312 G C -0.330 174.302 174.900 -0.447 0.000 0.987 312 G CA -0.075 44.872 45.100 -0.255 0.000 0.635 312 G HN 0.558 nan 8.290 nan 0.000 0.520 313 Y N 2.063 122.251 120.300 -0.185 0.000 2.403 313 Y HA 0.599 5.148 4.550 -0.002 0.000 0.323 313 Y C -1.261 174.432 175.900 -0.345 0.000 1.226 313 Y CA -1.709 56.223 58.100 -0.280 0.000 1.235 313 Y CB 1.254 39.519 38.460 -0.327 0.000 1.248 313 Y HN 0.048 nan 8.280 nan 0.000 0.489 314 P HA 0.333 nan 4.420 nan 0.000 0.279 314 P C -1.472 175.666 177.300 -0.269 0.000 1.276 314 P CA -0.672 62.178 63.100 -0.417 0.000 0.801 314 P CB 1.609 32.650 31.700 -1.098 0.000 1.127 315 K N 0.154 120.468 120.400 -0.143 0.000 2.443 315 K HA 0.448 4.767 4.320 -0.002 0.000 0.251 315 K C 0.089 176.664 176.600 -0.042 0.000 0.972 315 K CA -0.955 55.251 56.287 -0.136 0.000 0.833 315 K CB 2.177 34.569 32.500 -0.180 0.000 1.317 315 K HN 0.329 nan 8.250 nan 0.000 0.441 316 R N 0.880 121.357 120.500 -0.039 0.000 2.679 316 R HA -0.023 4.315 4.340 -0.002 0.000 0.268 316 R C 1.401 177.722 176.300 0.035 0.000 1.044 316 R CA -0.159 55.938 56.100 -0.005 0.000 1.105 316 R CB 0.217 30.506 30.300 -0.018 0.000 0.989 316 R HN 0.466 nan 8.270 nan 0.000 0.447 317 L N 3.292 124.551 121.223 0.059 0.000 2.046 317 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 317 L C 2.052 178.977 176.870 0.091 0.000 1.077 317 L CA 1.904 56.806 54.840 0.103 0.000 0.747 317 L CB -0.377 41.750 42.059 0.113 0.000 0.896 317 L HN 0.749 nan 8.230 nan 0.000 0.432 318 E N -1.122 119.098 120.200 0.033 0.000 2.153 318 E HA -0.277 4.072 4.350 -0.002 0.000 0.194 318 E C 2.030 178.643 176.600 0.021 0.000 0.988 318 E CA 1.208 57.611 56.400 0.004 0.000 0.811 318 E CB -0.444 29.223 29.700 -0.056 0.000 0.746 318 E HN 0.487 nan 8.360 nan 0.000 0.466 319 K N 0.135 120.545 120.400 0.018 0.000 2.211 319 K HA -0.071 4.248 4.320 -0.002 0.000 0.203 319 K C 1.995 178.626 176.600 0.051 0.000 1.050 319 K CA 0.930 57.224 56.287 0.013 0.000 0.945 319 K CB 0.206 32.695 32.500 -0.018 0.000 0.732 319 K HN 0.124 nan 8.250 nan 0.000 0.451 320 E N 0.030 120.289 120.200 0.099 0.000 2.127 320 E HA 0.027 4.376 4.350 -0.002 0.000 0.191 320 E C 1.566 178.252 176.600 0.143 0.000 0.964 320 E CA 0.788 57.282 56.400 0.158 0.000 0.832 320 E CB 0.418 30.266 29.700 0.247 0.000 0.790 320 E HN 0.218 nan 8.360 nan 0.000 0.465 321 L N -0.743 120.569 121.223 0.148 0.000 2.858 321 L HA 0.324 4.663 4.340 -0.002 0.000 0.251 321 L C 1.055 178.089 176.870 0.273 0.000 1.149 321 L CA 0.147 55.069 54.840 0.136 0.000 0.955 321 L CB 0.683 42.801 42.059 0.099 0.000 1.289 321 L HN 0.099 nan 8.230 nan 0.000 0.542 322 G N 0.692 109.610 108.800 0.197 0.000 2.584 322 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.229 322 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.229 322 G C -0.431 174.450 174.900 -0.032 0.000 1.320 322 G CA -0.117 45.066 45.100 0.138 0.000 0.891 322 G HN 0.270 nan 8.290 nan 0.000 0.573 323 S N 0.450 115.882 115.700 -0.446 0.000 2.556 323 S HA 0.813 5.282 4.470 -0.002 0.000 0.271 323 S C -2.907 170.766 174.600 -1.544 0.000 1.135 323 S CA -0.046 57.511 58.200 -1.071 0.000 0.858 323 S CB 2.284 65.137 63.200 -0.578 0.000 1.114 323 S HN 0.770 nan 8.310 nan 0.000 0.468 324 P HA 0.321 nan 4.420 nan 0.000 0.274 324 P C -2.226 174.707 177.300 -0.612 0.000 1.237 324 P CA -1.126 61.234 63.100 -1.233 0.000 0.793 324 P CB -0.163 30.779 31.700 -1.264 0.000 0.977 325 P HA -0.146 nan 4.420 nan 0.000 0.210 325 P C 1.486 178.690 177.300 -0.159 0.000 1.189 325 P CA 1.554 64.533 63.100 -0.202 0.000 0.920 325 P CB -0.597 31.039 31.700 -0.106 0.000 0.782 326 V N -1.201 118.655 119.914 -0.097 0.000 3.623 326 V HA 0.081 4.200 4.120 -0.002 0.000 0.271 326 V C 0.973 177.026 176.094 -0.069 0.000 1.248 326 V CA 0.992 63.254 62.300 -0.063 0.000 1.156 326 V CB -0.570 nan 31.823 nan 0.000 0.870 326 V HN -0.060 nan 8.190 nan 0.000 0.453 327 I N -0.457 120.038 120.570 -0.125 0.000 2.646 327 I HA 0.469 4.638 4.170 -0.002 0.000 0.299 327 I C -0.498 175.499 176.117 -0.199 0.000 1.036 327 I CA -0.350 60.879 61.300 -0.117 0.000 1.074 327 I CB 1.752 39.719 38.000 -0.056 0.000 1.258 327 I HN 0.045 nan 8.210 nan 0.000 0.430 328 S N 6.010 121.627 115.700 -0.137 0.000 2.520 328 S HA 0.579 5.047 4.470 -0.002 0.000 0.324 328 S C -0.525 174.007 174.600 -0.114 0.000 1.069 328 S CA -0.570 57.542 58.200 -0.148 0.000 1.121 328 S CB 0.100 63.241 63.200 -0.098 0.000 0.971 328 S HN 0.391 nan 8.310 nan 0.000 0.463 329 L N 4.402 125.533 121.223 -0.155 0.000 2.397 329 L HA 0.418 4.757 4.340 -0.002 0.000 0.271 329 L C 1.300 178.152 176.870 -0.030 0.000 1.148 329 L CA -0.283 54.510 54.840 -0.078 0.000 0.825 329 L CB 0.580 42.579 42.059 -0.100 0.000 1.117 329 L HN 0.607 nan 8.230 nan 0.000 0.456 330 E N 1.643 121.850 120.200 0.012 0.000 2.434 330 E HA 0.330 4.679 4.350 -0.002 0.000 0.207 330 E C -0.146 176.482 176.600 0.048 0.000 0.929 330 E CA 0.178 56.593 56.400 0.024 0.000 1.001 330 E CB 1.288 31.004 29.700 0.026 0.000 1.016 330 E HN 0.677 nan 8.360 nan 0.000 0.502 331 A N 0.012 122.873 122.820 0.068 0.000 2.609 331 A HA 0.642 4.960 4.320 -0.002 0.000 0.291 331 A C -1.294 176.362 177.584 0.120 0.000 1.096 331 A CA -0.489 51.602 52.037 0.089 0.000 0.684 331 A CB 1.677 20.730 19.000 0.088 0.000 1.282 331 A HN -0.082 nan 8.150 nan 0.000 0.412 332 V N 0.794 120.788 119.914 0.133 0.000 2.823 332 V HA 0.418 4.537 4.120 -0.002 0.000 0.312 332 V C -0.428 175.762 176.094 0.160 0.000 1.072 332 V CA -0.374 62.026 62.300 0.167 0.000 0.937 332 V CB 2.162 34.087 31.823 0.170 0.000 1.013 332 V HN 1.003 nan 8.190 nan 0.000 0.430 333 D N 2.104 122.613 120.400 0.182 0.000 2.379 333 D HA 0.434 5.073 4.640 -0.002 0.000 0.218 333 D C 0.359 176.771 176.300 0.186 0.000 1.006 333 D CA 1.086 55.195 54.000 0.180 0.000 0.893 333 D CB 1.190 42.109 40.800 0.199 0.000 1.019 333 D HN 0.658 nan 8.370 nan 0.000 0.503 334 A N -0.236 122.697 122.820 0.189 0.000 2.612 334 A HA 0.768 5.087 4.320 -0.002 0.000 0.293 334 A C -1.685 175.998 177.584 0.165 0.000 1.075 334 A CA -0.160 51.997 52.037 0.199 0.000 0.680 334 A CB 1.652 20.795 19.000 0.238 0.000 1.279 334 A HN 0.093 nan 8.150 nan 0.000 0.411 335 A N 0.134 123.071 122.820 0.194 0.000 2.594 335 A HA 0.963 5.281 4.320 -0.002 0.000 0.295 335 A C -1.120 176.600 177.584 0.226 0.000 1.071 335 A CA -0.159 51.934 52.037 0.093 0.000 0.685 335 A CB 0.955 20.022 19.000 0.112 0.000 1.285 335 A HN 2.268 nan 8.150 nan 0.000 0.405 336 F N -0.754 119.180 119.950 -0.026 0.000 2.678 336 F HA 0.762 5.288 4.527 -0.002 0.000 0.308 336 F C -1.753 174.026 175.800 -0.036 0.000 1.118 336 F CA -1.136 56.882 58.000 0.029 0.000 0.959 336 F CB 1.206 40.236 39.000 0.051 0.000 1.305 336 F HN 0.412 nan 8.300 nan 0.000 0.443 337 V N 2.032 122.119 119.914 0.287 0.000 2.525 337 V HA 0.395 4.514 4.120 -0.002 0.000 0.299 337 V C -0.375 175.908 176.094 0.315 0.000 1.034 337 V CA -0.814 61.597 62.300 0.185 0.000 0.863 337 V CB 1.355 33.242 31.823 0.107 0.000 0.999 337 V HN 1.165 nan 8.190 nan 0.000 0.423 338 c N 6.234 125.012 118.600 0.297 0.000 2.534 338 c HA 0.413 4.982 4.570 -0.002 0.000 0.385 338 c C -1.999 172.190 174.090 0.165 0.000 1.264 338 c CA -0.932 55.518 56.329 0.202 0.000 2.342 338 c CB 0.525 43.119 42.510 0.139 0.000 2.564 338 c HN 0.645 nan 8.230 nan 0.000 0.603 339 P HA 0.231 nan 4.420 nan 0.000 0.265 339 P C 0.535 177.898 177.300 0.105 0.000 1.193 339 P CA 1.464 64.640 63.100 0.127 0.000 0.765 339 P CB 0.168 31.926 31.700 0.096 0.000 0.823 340 G N 0.922 109.792 108.800 0.117 0.000 2.198 340 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.257 340 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.257 340 G C 0.119 175.077 174.900 0.097 0.000 1.042 340 G CA 0.267 45.424 45.100 0.096 0.000 0.791 340 G HN 0.795 nan 8.290 nan 0.000 0.502 341 S N -1.488 114.294 115.700 0.137 0.000 2.588 341 S HA 0.781 5.250 4.470 -0.002 0.000 0.275 341 S C 0.755 175.447 174.600 0.153 0.000 1.130 341 S CA 0.672 58.929 58.200 0.095 0.000 0.855 341 S CB 1.613 64.846 63.200 0.054 0.000 1.116 341 S HN 1.416 nan 8.310 nan 0.000 0.472 342 S N 1.845 117.575 115.700 0.051 0.000 2.701 342 S HA 0.388 4.857 4.470 -0.002 0.000 0.242 342 S C 0.201 174.599 174.600 -0.336 0.000 1.025 342 S CA -0.495 57.657 58.200 -0.080 0.000 1.016 342 S CB -0.043 63.223 63.200 0.109 0.000 0.977 342 S HN 0.602 nan 8.310 nan 0.000 0.546 343 R N 1.605 121.957 120.500 -0.246 0.000 2.248 343 R HA 0.376 4.715 4.340 -0.002 0.000 0.328 343 R C -1.003 175.043 176.300 -0.424 0.000 1.067 343 R CA -0.500 55.406 56.100 -0.322 0.000 0.924 343 R CB 0.741 30.807 30.300 -0.390 0.000 1.013 343 R HN 0.324 nan 8.270 nan 0.000 0.454 344 L N 3.826 124.705 121.223 -0.573 0.000 2.292 344 L HA 0.272 4.610 4.340 -0.002 0.000 0.284 344 L C -0.895 175.494 176.870 -0.802 0.000 1.065 344 L CA -0.259 54.138 54.840 -0.738 0.000 0.806 344 L CB 0.838 42.328 42.059 -0.949 0.000 1.175 344 L HN 0.503 nan 8.230 nan 0.000 0.431 345 H N 5.018 123.581 119.070 -0.845 0.000 2.459 345 H HA 0.653 5.208 4.556 -0.002 0.000 0.332 345 H C -0.819 174.101 175.328 -0.680 0.000 1.094 345 H CA -0.214 55.339 56.048 -0.824 0.000 1.224 345 H CB 1.670 30.624 29.762 -1.346 0.000 1.449 345 H HN 0.688 nan 8.280 nan 0.000 0.484 346 I N 2.989 123.366 120.570 -0.321 0.000 2.582 346 I HA 0.432 4.601 4.170 -0.002 0.000 0.292 346 I C -1.353 174.807 176.117 0.071 0.000 1.066 346 I CA -0.557 60.660 61.300 -0.138 0.000 1.053 346 I CB 1.133 39.006 38.000 -0.213 0.000 1.241 346 I HN 0.552 nan 8.210 nan 0.000 0.421 347 M N 6.837 126.496 119.600 0.098 0.000 2.464 347 M HA 0.800 5.278 4.480 -0.002 0.000 0.308 347 M C -1.086 175.361 176.300 0.246 0.000 1.127 347 M CA -0.403 54.946 55.300 0.081 0.000 0.913 347 M CB 2.348 34.945 32.600 -0.006 0.000 1.689 347 M HN 0.591 nan 8.290 nan 0.000 0.445 348 A N 2.235 125.222 122.820 0.279 0.000 2.429 348 A HA 0.820 5.138 4.320 -0.002 0.000 0.289 348 A C 0.086 177.811 177.584 0.234 0.000 1.043 348 A CA -0.016 52.197 52.037 0.294 0.000 0.722 348 A CB 0.649 19.887 19.000 0.397 0.000 1.243 348 A HN 1.268 nan 8.150 nan 0.000 0.415 349 G N 2.571 111.493 108.800 0.203 0.000 2.566 349 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.280 349 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.280 349 G C 0.755 175.779 174.900 0.206 0.000 1.225 349 G CA 0.678 45.875 45.100 0.162 0.000 0.966 349 G HN 1.921 nan 8.290 nan 0.000 0.560 350 R N 0.771 121.367 120.500 0.161 0.000 2.391 350 R HA 0.253 4.591 4.340 -0.002 0.000 0.249 350 R C 0.263 176.803 176.300 0.401 0.000 0.957 350 R CA -0.050 56.181 56.100 0.219 0.000 1.093 350 R CB 0.147 30.486 30.300 0.065 0.000 1.156 350 R HN 0.389 nan 8.270 nan 0.000 0.526 351 R N 1.215 121.805 120.500 0.150 0.000 2.589 351 R HA 0.415 4.754 4.340 -0.002 0.000 0.293 351 R C -0.940 174.918 176.300 -0.736 0.000 0.963 351 R CA -1.167 54.718 56.100 -0.359 0.000 0.905 351 R CB 1.774 31.599 30.300 -0.793 0.000 1.144 351 R HN 0.101 nan 8.270 nan 0.000 0.459 352 L N 1.926 122.496 121.223 -1.088 0.000 2.385 352 L HA 0.626 4.965 4.340 -0.002 0.000 0.273 352 L C -1.492 174.921 176.870 -0.762 0.000 0.990 352 L CA -0.384 53.831 54.840 -1.043 0.000 0.821 352 L CB 1.688 42.821 42.059 -1.545 0.000 1.279 352 L HN 0.516 nan 8.230 nan 0.000 0.412 353 W N 4.792 125.950 121.300 -0.236 0.000 2.902 353 W HA 0.507 5.167 4.660 -0.001 0.000 0.346 353 W C -1.157 175.192 176.519 -0.284 0.000 1.139 353 W CA -0.809 56.424 57.345 -0.187 0.000 1.139 353 W CB 1.899 31.332 29.460 -0.045 0.000 1.439 353 W HN 0.707 nan 8.180 nan 0.000 0.558 354 W N 2.405 123.573 121.300 -0.220 0.000 2.936 354 W HA 0.716 5.375 4.660 -0.002 0.000 0.338 354 W C -1.990 174.213 176.519 -0.527 0.000 1.121 354 W CA -1.318 55.665 57.345 -0.603 0.000 1.209 354 W CB 0.850 29.866 29.460 -0.739 0.000 1.420 354 W HN 0.411 nan 8.180 nan 0.000 0.516 355 L N 0.774 121.778 121.223 -0.364 0.000 2.479 355 L HA 0.616 4.955 4.340 -0.002 0.000 0.255 355 L C -1.172 175.577 176.870 -0.201 0.000 1.026 355 L CA -0.874 53.644 54.840 -0.537 0.000 0.842 355 L CB 2.068 43.573 42.059 -0.924 0.000 1.444 355 L HN 0.309 nan 8.230 nan 0.000 0.409 356 D N 0.740 121.039 120.400 -0.168 0.000 2.317 356 D HA 0.367 5.005 4.640 -0.002 0.000 0.234 356 D C 0.716 176.849 176.300 -0.278 0.000 1.112 356 D CA -0.154 53.777 54.000 -0.115 0.000 0.840 356 D CB 1.566 42.371 40.800 0.009 0.000 1.078 356 D HN 0.704 nan 8.370 nan 0.000 0.486 357 L N 3.297 124.236 121.223 -0.473 0.000 2.265 357 L HA -0.103 4.236 4.340 -0.002 0.000 0.215 357 L C 2.080 178.727 176.870 -0.373 0.000 1.117 357 L CA 0.834 55.280 54.840 -0.655 0.000 0.782 357 L CB -0.103 41.069 42.059 -1.478 0.000 0.914 357 L HN 0.373 nan 8.230 nan 0.000 0.441 358 K N -0.589 119.710 120.400 -0.168 0.000 2.362 358 K HA -0.036 4.283 4.320 -0.002 0.000 0.200 358 K C 1.648 178.279 176.600 0.051 0.000 1.046 358 K CA 0.835 57.167 56.287 0.076 0.000 0.952 358 K CB 0.073 32.643 32.500 0.117 0.000 0.753 358 K HN 0.170 nan 8.250 nan 0.000 0.466 359 S N 0.152 115.843 115.700 -0.016 0.000 2.577 359 S HA 0.155 4.624 4.470 -0.002 0.000 0.219 359 S C 0.874 175.477 174.600 0.004 0.000 0.962 359 S CA 0.112 58.310 58.200 -0.003 0.000 0.921 359 S CB 0.556 63.740 63.200 -0.026 0.000 0.789 359 S HN 0.581 nan 8.310 nan 0.000 0.497 360 G N 2.378 111.185 108.800 0.012 0.000 2.602 360 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.306 360 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.306 360 G C 1.037 175.955 174.900 0.029 0.000 1.301 360 G CA 0.140 45.265 45.100 0.042 0.000 0.974 360 G HN 0.752 nan 8.290 nan 0.000 0.547 361 A N -1.532 121.315 122.820 0.046 0.000 2.172 361 A HA 0.115 4.434 4.320 -0.002 0.000 0.216 361 A C 2.197 179.799 177.584 0.031 0.000 1.154 361 A CA 2.401 54.465 52.037 0.046 0.000 0.701 361 A CB -0.268 18.751 19.000 0.033 0.000 0.789 361 A HN 0.658 nan 8.150 nan 0.000 0.465 362 Q N -0.017 119.793 119.800 0.017 0.000 2.444 362 Q HA 0.392 4.731 4.340 -0.002 0.000 0.206 362 Q C 0.804 176.802 176.000 -0.003 0.000 0.948 362 Q CA 0.553 56.358 55.803 0.003 0.000 0.946 362 Q CB -0.463 28.275 28.738 0.001 0.000 1.027 362 Q HN 0.592 nan 8.270 nan 0.000 0.513 363 A N 0.526 123.345 122.820 -0.002 0.000 2.531 363 A HA 0.230 4.549 4.320 -0.002 0.000 0.236 363 A C 0.094 177.689 177.584 0.018 0.000 1.062 363 A CA 0.141 52.150 52.037 -0.047 0.000 0.760 363 A CB 0.267 19.181 19.000 -0.144 0.000 0.995 363 A HN 0.146 nan 8.150 nan 0.000 0.501 364 T N 3.036 117.543 114.554 -0.078 0.000 2.767 364 T HA 0.373 4.722 4.350 -0.002 0.000 0.288 364 T C -0.837 173.776 174.700 -0.144 0.000 0.963 364 T CA 0.187 62.250 62.100 -0.062 0.000 1.019 364 T CB 0.155 68.936 68.868 -0.144 0.000 0.923 364 T HN 0.521 nan 8.240 nan 0.000 0.468 365 W N 2.600 123.660 121.300 -0.400 0.000 2.338 365 W HA 0.424 5.083 4.660 -0.003 0.000 0.307 365 W C 0.378 176.706 176.519 -0.317 0.000 1.167 365 W CA -0.692 56.386 57.345 -0.446 0.000 1.208 365 W CB 0.339 29.432 29.460 -0.612 0.000 1.228 365 W HN 0.399 nan 8.180 nan 0.000 0.499 366 T N 3.184 117.573 114.554 -0.275 0.000 2.771 366 T HA 0.181 4.530 4.350 -0.002 0.000 0.281 366 T C -0.394 174.328 174.700 0.037 0.000 0.982 366 T CA -0.708 61.254 62.100 -0.229 0.000 0.978 366 T CB 1.031 69.497 68.868 -0.671 0.000 0.930 366 T HN 0.284 nan 8.240 nan 0.000 0.447 367 E N 3.340 123.605 120.200 0.109 0.000 2.290 367 E HA 0.352 4.701 4.350 -0.002 0.000 0.277 367 E C -0.756 175.783 176.600 -0.101 0.000 1.035 367 E CA -0.294 56.035 56.400 -0.119 0.000 0.873 367 E CB 0.506 30.143 29.700 -0.105 0.000 1.029 367 E HN 0.478 nan 8.360 nan 0.000 0.419 368 L N 6.120 127.239 121.223 -0.173 0.000 2.330 368 L HA 0.556 4.894 4.340 -0.002 0.000 0.271 368 L C -2.029 174.777 176.870 -0.105 0.000 1.013 368 L CA -2.183 52.611 54.840 -0.075 0.000 0.816 368 L CB 1.630 43.671 42.059 -0.030 0.000 1.287 368 L HN 0.520 nan 8.230 nan 0.000 0.435 369 P HA 0.283 nan 4.420 nan 0.000 0.279 369 P C -1.638 175.789 177.300 0.212 0.000 1.252 369 P CA -0.215 62.946 63.100 0.100 0.000 0.811 369 P CB 1.179 32.928 31.700 0.082 0.000 1.035 370 W N -2.128 119.146 121.300 -0.043 0.000 2.982 370 W HA 0.512 5.171 4.660 -0.001 0.000 0.344 370 W C -2.833 173.674 176.519 -0.020 0.000 1.215 370 W CA -1.054 56.274 57.345 -0.029 0.000 1.182 370 W CB -0.017 29.428 29.460 -0.025 0.000 1.437 370 W HN 0.338 nan 8.180 nan 0.000 0.570 371 P HA 0.185 nan 4.420 nan 0.000 0.267 371 P C -0.053 176.864 177.300 -0.639 0.000 1.289 371 P CA 0.982 63.911 63.100 -0.285 0.000 0.866 371 P CB -0.071 31.501 31.700 -0.213 0.000 1.309 372 H N -1.074 117.341 119.070 -1.093 0.000 2.481 372 H HA 0.266 4.821 4.556 -0.001 0.000 0.339 372 H C 0.393 175.038 175.328 -1.138 0.000 1.131 372 H CA -0.025 55.298 56.048 -1.208 0.000 1.301 372 H CB 2.038 30.895 29.762 -1.509 0.000 1.476 372 H HN 0.314 nan 8.280 nan 0.000 0.529 373 E N 0.921 120.799 120.200 -0.536 0.000 2.389 373 E HA 0.026 4.374 4.350 -0.002 0.000 0.199 373 E C 0.026 176.489 176.600 -0.228 0.000 0.978 373 E CA 0.279 56.490 56.400 -0.315 0.000 0.912 373 E CB 0.812 30.395 29.700 -0.196 0.000 0.907 373 E HN 0.274 nan 8.360 nan 0.000 0.494 374 K N 0.506 120.711 120.400 -0.326 0.000 2.572 374 K HA 0.249 4.567 4.320 -0.002 0.000 0.263 374 K C -1.607 174.767 176.600 -0.376 0.000 0.932 374 K CA -0.619 55.518 56.287 -0.251 0.000 0.838 374 K CB 1.858 34.202 32.500 -0.260 0.000 1.366 374 K HN -0.041 nan 8.250 nan 0.000 0.425 375 V N -0.518 119.367 119.914 -0.049 0.000 3.130 375 V HA 0.671 4.790 4.120 -0.002 0.000 0.310 375 V C -0.717 175.516 176.094 0.230 0.000 1.158 375 V CA -0.450 61.905 62.300 0.092 0.000 1.029 375 V CB 2.320 34.255 31.823 0.187 0.000 1.057 375 V HN 0.795 nan 8.190 nan 0.000 0.436 376 D N 1.195 121.781 120.400 0.309 0.000 2.388 376 D HA 0.461 5.099 4.640 -0.002 0.000 0.208 376 D C 0.703 177.149 176.300 0.242 0.000 1.035 376 D CA 1.524 55.690 54.000 0.277 0.000 0.875 376 D CB 1.363 42.333 40.800 0.283 0.000 0.984 376 D HN 1.148 nan 8.370 nan 0.000 0.508 377 G N -0.488 108.463 108.800 0.252 0.000 2.523 377 G HA2 0.608 4.566 3.960 -0.002 0.000 0.291 377 G HA3 0.608 4.566 3.960 -0.002 0.000 0.291 377 G C -1.853 173.204 174.900 0.262 0.000 1.450 377 G CA -0.062 45.188 45.100 0.249 0.000 0.790 377 G HN 0.198 nan 8.290 nan 0.000 0.496 378 A N -0.890 122.096 122.820 0.277 0.000 2.606 378 A HA 0.988 5.306 4.320 -0.002 0.000 0.293 378 A C -1.877 175.872 177.584 0.273 0.000 1.082 378 A CA -0.511 51.692 52.037 0.277 0.000 0.685 378 A CB 2.098 21.325 19.000 0.378 0.000 1.284 378 A HN 2.290 nan 8.150 nan 0.000 0.408 379 L N 0.172 121.506 121.223 0.185 0.000 2.592 379 L HA 0.720 5.059 4.340 -0.002 0.000 0.258 379 L C -1.620 175.289 176.870 0.064 0.000 0.926 379 L CA -0.101 54.865 54.840 0.210 0.000 0.885 379 L CB 1.611 43.831 42.059 0.267 0.000 1.380 379 L HN 1.240 nan 8.230 nan 0.000 0.415 380 c N 7.287 125.934 118.600 0.079 0.000 2.381 380 c HA 0.931 5.499 4.570 -0.002 0.000 0.328 380 c C -0.465 173.682 174.090 0.094 0.000 1.190 380 c CA -0.407 55.905 56.329 -0.029 0.000 1.369 380 c CB 0.356 42.807 42.510 -0.099 0.000 2.029 380 c HN 1.007 nan 8.230 nan 0.000 0.448 381 M N 4.408 124.060 119.600 0.087 0.000 2.603 381 M HA 0.548 5.027 4.480 -0.002 0.000 0.275 381 M C -0.005 176.346 176.300 0.085 0.000 1.226 381 M CA -0.425 54.945 55.300 0.116 0.000 0.870 381 M CB 1.294 33.991 32.600 0.162 0.000 1.716 381 M HN 0.348 nan 8.290 nan 0.000 0.482 382 E N 1.416 121.663 120.200 0.079 0.000 2.047 382 E HA 0.037 4.386 4.350 -0.002 0.000 0.191 382 E C -0.062 176.578 176.600 0.068 0.000 0.987 382 E CA 1.278 57.712 56.400 0.057 0.000 0.799 382 E CB -0.126 29.604 29.700 0.050 0.000 0.752 382 E HN 0.576 nan 8.360 nan 0.000 0.449 383 K N 1.965 122.417 120.400 0.086 0.000 2.276 383 K HA 0.118 4.436 4.320 -0.002 0.000 0.259 383 K C -2.179 174.504 176.600 0.139 0.000 1.001 383 K CA -1.313 55.028 56.287 0.090 0.000 0.927 383 K CB 0.165 32.713 32.500 0.080 0.000 0.969 383 K HN 0.010 nan 8.250 nan 0.000 0.490 384 P HA 0.136 nan 4.420 nan 0.000 0.279 384 P C -0.975 176.414 177.300 0.149 0.000 1.252 384 P CA -0.612 62.615 63.100 0.212 0.000 0.811 384 P CB 0.648 32.435 31.700 0.145 0.000 1.035 385 L N 1.607 122.883 121.223 0.089 0.000 2.257 385 L HA 0.591 4.930 4.340 -0.002 0.000 0.290 385 L C 0.783 177.594 176.870 -0.097 0.000 1.044 385 L CA 0.826 55.562 54.840 -0.174 0.000 0.810 385 L CB -0.325 41.293 42.059 -0.735 0.000 1.193 385 L HN 0.877 nan 8.230 nan 0.000 0.425 386 G N 5.273 114.050 108.800 -0.039 0.000 2.757 386 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.638 386 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.638 386 G C -2.121 172.791 174.900 0.020 0.000 1.344 386 G CA -0.296 44.796 45.100 -0.013 0.000 0.855 386 G HN 0.494 nan 8.290 nan 0.000 0.537 387 P HA 0.075 nan 4.420 nan 0.000 0.229 387 P C 0.270 177.590 177.300 0.034 0.000 1.160 387 P CA 0.961 64.076 63.100 0.024 0.000 0.777 387 P CB 0.124 31.833 31.700 0.016 0.000 0.814 388 N N -0.709 118.019 118.700 0.045 0.000 2.249 388 N HA 0.233 4.971 4.740 -0.002 0.000 0.296 388 N C -0.591 174.967 175.510 0.079 0.000 1.051 388 N CA -0.389 52.691 53.050 0.050 0.000 0.815 388 N CB 2.013 40.520 38.487 0.034 0.000 1.487 388 N HN -0.167 nan 8.380 nan 0.000 0.475 389 S N 0.347 116.086 115.700 0.065 0.000 2.645 389 S HA 0.220 4.689 4.470 -0.002 0.000 0.266 389 S C 1.228 175.844 174.600 0.027 0.000 1.258 389 S CA -0.626 57.611 58.200 0.061 0.000 0.990 389 S CB 0.704 63.925 63.200 0.035 0.000 0.967 389 S HN 0.822 nan 8.310 nan 0.000 0.556 390 c N -0.424 118.167 118.600 -0.014 0.000 3.243 390 c HA 0.624 5.192 4.570 -0.002 0.000 0.286 390 c C 0.597 174.661 174.090 -0.042 0.000 1.373 390 c CA -0.639 55.671 56.329 -0.033 0.000 1.749 390 c CB -1.119 41.356 42.510 -0.058 0.000 2.313 390 c HN 0.540 nan 8.230 nan 0.000 0.644 391 S N 0.761 116.437 115.700 -0.040 0.000 2.561 391 S HA 0.513 4.981 4.470 -0.002 0.000 0.303 391 S C 0.935 175.525 174.600 -0.016 0.000 1.110 391 S CA 0.570 58.749 58.200 -0.034 0.000 1.034 391 S CB 1.519 64.686 63.200 -0.054 0.000 1.010 391 S HN 0.651 nan 8.310 nan 0.000 0.482 392 T N 1.283 115.831 114.554 -0.010 0.000 3.009 392 T HA 0.003 4.352 4.350 -0.002 0.000 0.258 392 T C 1.755 176.453 174.700 -0.002 0.000 1.063 392 T CA 1.257 63.355 62.100 -0.003 0.000 1.139 392 T CB -0.367 68.500 68.868 -0.001 0.000 0.890 392 T HN 0.584 nan 8.240 nan 0.000 0.471 393 S N 1.117 116.814 115.700 -0.005 0.000 2.438 393 S HA 0.479 4.948 4.470 -0.002 0.000 0.220 393 S C 1.538 176.136 174.600 -0.004 0.000 1.045 393 S CA 0.203 58.401 58.200 -0.003 0.000 0.940 393 S CB -0.961 62.237 63.200 -0.003 0.000 0.863 393 S HN 0.715 nan 8.310 nan 0.000 0.539 394 G N 2.438 111.232 108.800 -0.011 0.000 2.531 394 G HA2 0.612 4.571 3.960 -0.002 0.000 0.281 394 G HA3 0.612 4.571 3.960 -0.002 0.000 0.281 394 G C -2.822 172.067 174.900 -0.018 0.000 1.382 394 G CA -1.564 43.529 45.100 -0.013 0.000 1.045 394 G HN 0.457 nan 8.290 nan 0.000 0.533 395 P HA 0.213 nan 4.420 nan 0.000 0.278 395 P C -0.840 176.406 177.300 -0.089 0.000 1.258 395 P CA -0.730 62.354 63.100 -0.027 0.000 0.811 395 P CB 0.986 32.682 31.700 -0.007 0.000 1.063 396 N N -0.049 118.575 118.700 -0.127 0.000 2.514 396 N HA 0.297 5.036 4.740 -0.002 0.000 0.277 396 N C -0.546 174.692 175.510 -0.454 0.000 1.126 396 N CA -0.404 52.449 53.050 -0.329 0.000 0.978 396 N CB 0.399 38.635 38.487 -0.419 0.000 1.106 396 N HN 0.345 nan 8.380 nan 0.000 0.461 397 L N 3.599 124.522 121.223 -0.500 0.000 2.298 397 L HA 0.423 4.762 4.340 -0.002 0.000 0.284 397 L C -1.459 175.171 176.870 -0.401 0.000 1.013 397 L CA -0.653 53.916 54.840 -0.451 0.000 0.824 397 L CB 0.265 42.105 42.059 -0.366 0.000 1.221 397 L HN 0.600 nan 8.230 nan 0.000 0.418 398 Y N 4.970 125.231 120.300 -0.066 0.000 2.377 398 Y HA 0.550 5.099 4.550 -0.003 0.000 0.339 398 Y C -0.127 175.819 175.900 0.077 0.000 1.011 398 Y CA -0.626 57.507 58.100 0.055 0.000 1.093 398 Y CB 1.892 40.385 38.460 0.055 0.000 1.201 398 Y HN 0.386 nan 8.280 nan 0.000 0.455 399 L N 4.721 126.170 121.223 0.377 0.000 2.386 399 L HA 0.625 4.964 4.340 -0.002 0.000 0.271 399 L C -0.957 176.151 176.870 0.397 0.000 0.993 399 L CA -0.767 54.263 54.840 0.315 0.000 0.819 399 L CB 2.368 44.541 42.059 0.188 0.000 1.294 399 L HN 0.563 nan 8.230 nan 0.000 0.414 400 I N 1.964 122.732 120.570 0.330 0.000 2.509 400 I HA 0.402 4.571 4.170 -0.002 0.000 0.293 400 I C -0.770 175.583 176.117 0.394 0.000 1.020 400 I CA -0.380 61.103 61.300 0.305 0.000 1.088 400 I CB 1.880 40.007 38.000 0.211 0.000 1.267 400 I HN 0.568 nan 8.210 nan 0.000 0.430 401 H N 5.264 124.486 119.070 0.253 0.000 3.096 401 H HA 0.361 4.915 4.556 -0.003 0.000 0.335 401 H C 0.285 175.707 175.328 0.158 0.000 0.990 401 H CA 0.335 56.523 56.048 0.233 0.000 1.393 401 H CB 1.480 31.427 29.762 0.308 0.000 1.742 401 H HN 0.830 nan 8.280 nan 0.000 0.501 402 G N 5.772 114.425 108.800 -0.245 0.000 2.596 402 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.304 402 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.304 402 G C -1.529 173.318 174.900 -0.089 0.000 1.189 402 G CA 0.277 45.238 45.100 -0.232 0.000 0.986 402 G HN 0.569 nan 8.290 nan 0.000 0.548 403 P HA 0.137 nan 4.420 nan 0.000 0.251 403 P C 0.261 177.503 177.300 -0.096 0.000 1.223 403 P CA 0.540 63.595 63.100 -0.075 0.000 0.796 403 P CB -0.063 31.599 31.700 -0.064 0.000 1.068 404 N N 0.317 118.954 118.700 -0.105 0.000 2.487 404 N HA 0.437 5.176 4.740 -0.002 0.000 0.292 404 N C -0.976 174.377 175.510 -0.262 0.000 1.108 404 N CA -0.637 52.267 53.050 -0.244 0.000 0.956 404 N CB 1.074 39.336 38.487 -0.375 0.000 1.176 404 N HN -0.093 nan 8.380 nan 0.000 0.484 405 L N 2.615 123.621 121.223 -0.362 0.000 2.349 405 L HA 0.481 4.819 4.340 -0.002 0.000 0.278 405 L C -1.796 174.910 176.870 -0.274 0.000 0.996 405 L CA -0.521 54.206 54.840 -0.188 0.000 0.825 405 L CB 0.400 42.394 42.059 -0.109 0.000 1.243 405 L HN 0.484 nan 8.230 nan 0.000 0.412 406 Y N 3.556 123.976 120.300 0.200 0.000 2.420 406 Y HA 0.634 5.182 4.550 -0.005 0.000 0.334 406 Y C 0.009 176.021 175.900 0.185 0.000 1.094 406 Y CA -0.388 57.803 58.100 0.152 0.000 1.126 406 Y CB 1.913 40.511 38.460 0.229 0.000 1.217 406 Y HN 0.662 nan 8.280 nan 0.000 0.462 407 c N 3.679 122.362 118.600 0.138 0.000 2.396 407 c HA 0.694 5.262 4.570 -0.002 0.000 0.321 407 c C -1.351 172.612 174.090 -0.213 0.000 1.233 407 c CA -0.897 55.419 56.329 -0.022 0.000 1.440 407 c CB -0.858 41.641 42.510 -0.018 0.000 2.110 407 c HN 0.756 nan 8.230 nan 0.000 0.473 408 Y N 3.017 123.247 120.300 -0.116 0.000 2.509 408 Y HA 0.485 5.035 4.550 -0.000 0.000 0.341 408 Y C 1.614 177.433 175.900 -0.135 0.000 1.038 408 Y CA -0.434 57.617 58.100 -0.081 0.000 1.089 408 Y CB 1.332 39.756 38.460 -0.061 0.000 1.241 408 Y HN 0.669 nan 8.280 nan 0.000 0.468 409 R N -1.317 119.218 120.500 0.058 0.000 2.153 409 R HA 0.085 4.424 4.340 -0.002 0.000 0.218 409 R C 0.113 176.405 176.300 -0.012 0.000 1.072 409 R CA 1.400 57.497 56.100 -0.005 0.000 0.990 409 R CB -1.500 28.800 30.300 -0.000 0.000 0.889 409 R HN 0.872 nan 8.270 nan 0.000 0.452 410 H N -5.733 113.346 119.070 0.015 0.000 2.990 410 H HA 0.592 5.147 4.556 -0.002 0.000 0.336 410 H C 1.019 176.320 175.328 -0.045 0.000 1.306 410 H CA -0.641 55.392 56.048 -0.025 0.000 1.118 410 H CB 1.125 30.879 29.762 -0.014 0.000 1.856 410 H HN -0.128 nan 8.280 nan 0.000 0.538 411 V N 0.040 119.906 119.914 -0.080 0.000 2.407 411 V HA -0.189 3.930 4.120 -0.002 0.000 0.248 411 V C 2.105 178.159 176.094 -0.067 0.000 1.055 411 V CA 2.355 64.589 62.300 -0.109 0.000 1.049 411 V CB -0.732 31.012 31.823 -0.132 0.000 0.662 411 V HN 0.855 nan 8.190 nan 0.000 0.455 412 D N 0.112 120.492 120.400 -0.034 0.000 2.117 412 D HA -0.193 4.445 4.640 -0.002 0.000 0.197 412 D C 2.186 178.496 176.300 0.018 0.000 0.987 412 D CA 1.424 55.420 54.000 -0.007 0.000 0.829 412 D CB -0.111 40.687 40.800 -0.003 0.000 0.961 412 D HN 0.362 nan 8.370 nan 0.000 0.460 413 K N 0.360 120.786 120.400 0.043 0.000 2.097 413 K HA -0.125 4.193 4.320 -0.002 0.000 0.206 413 K C 2.010 178.690 176.600 0.132 0.000 1.049 413 K CA 0.461 56.816 56.287 0.114 0.000 0.933 413 K CB -0.314 32.289 32.500 0.172 0.000 0.717 413 K HN -0.009 nan 8.250 nan 0.000 0.442 414 L N 1.242 122.440 121.223 -0.041 0.000 2.046 414 L HA -0.155 4.183 4.340 -0.002 0.000 0.208 414 L C 1.353 178.183 176.870 -0.066 0.000 1.077 414 L CA 1.819 56.449 54.840 -0.349 0.000 0.747 414 L CB -0.600 41.154 42.059 -0.508 0.000 0.896 414 L HN 0.263 nan 8.230 nan 0.000 0.432 415 N N -0.167 118.526 118.700 -0.011 0.000 2.331 415 N HA -0.043 4.696 4.740 -0.002 0.000 0.180 415 N C 1.663 177.212 175.510 0.065 0.000 1.019 415 N CA 1.272 54.349 53.050 0.045 0.000 0.881 415 N CB -0.209 38.298 38.487 0.033 0.000 0.972 415 N HN 0.516 nan 8.380 nan 0.000 0.435 416 A N 0.551 123.408 122.820 0.061 0.000 2.081 416 A HA 0.407 4.726 4.320 -0.002 0.000 0.214 416 A C 1.134 178.761 177.584 0.072 0.000 1.158 416 A CA 0.145 52.218 52.037 0.061 0.000 0.724 416 A CB -0.236 18.795 19.000 0.051 0.000 0.826 416 A HN 0.237 nan 8.150 nan 0.000 0.463 417 A N 0.161 123.045 122.820 0.107 0.000 2.540 417 A HA 0.355 4.674 4.320 -0.002 0.000 0.239 417 A C 0.807 178.425 177.584 0.056 0.000 1.061 417 A CA 0.491 52.597 52.037 0.114 0.000 0.758 417 A CB 0.154 19.300 19.000 0.243 0.000 0.991 417 A HN 0.444 nan 8.150 nan 0.000 0.502 418 K N 0.990 121.404 120.400 0.024 0.000 2.370 418 K HA 0.117 4.436 4.320 -0.002 0.000 0.194 418 K C 0.112 176.685 176.600 -0.045 0.000 1.070 418 K CA 0.471 56.752 56.287 -0.010 0.000 0.998 418 K CB 0.339 32.836 32.500 -0.006 0.000 0.911 418 K HN 0.760 nan 8.250 nan 0.000 0.533 419 N N 0.628 119.304 118.700 -0.040 0.000 2.381 419 N HA 0.311 5.050 4.740 -0.002 0.000 0.294 419 N C -0.743 174.710 175.510 -0.095 0.000 1.216 419 N CA -0.681 52.325 53.050 -0.073 0.000 0.803 419 N CB 1.907 40.367 38.487 -0.045 0.000 1.372 419 N HN -0.137 nan 8.380 nan 0.000 0.500 420 L N 1.004 122.129 121.223 -0.163 0.000 2.456 420 L HA 0.418 4.757 4.340 -0.002 0.000 0.257 420 L C -1.906 174.919 176.870 -0.076 0.000 1.162 420 L CA -1.380 53.325 54.840 -0.226 0.000 0.808 420 L CB 0.202 42.014 42.059 -0.413 0.000 1.136 420 L HN 0.255 nan 8.230 nan 0.000 0.466 421 P HA 0.252 nan 4.420 nan 0.000 0.285 421 P C -0.822 176.570 177.300 0.154 0.000 1.269 421 P CA -0.442 62.665 63.100 0.011 0.000 0.844 421 P CB 0.682 32.301 31.700 -0.134 0.000 1.094 422 Q N 2.311 122.148 119.800 0.063 0.000 2.283 422 Q HA 0.213 4.552 4.340 -0.002 0.000 0.301 422 Q C -2.091 173.928 176.000 0.032 0.000 1.063 422 Q CA -0.592 55.241 55.803 0.050 0.000 0.952 422 Q CB -1.661 27.082 28.738 0.009 0.000 1.166 422 Q HN 0.344 nan 8.270 nan 0.000 0.381 423 P HA 0.377 nan 4.420 nan 0.000 0.280 423 P C -0.956 176.247 177.300 -0.161 0.000 1.272 423 P CA -0.557 62.386 63.100 -0.262 0.000 0.819 423 P CB 1.109 32.502 31.700 -0.512 0.000 1.122 424 Q N 0.269 119.962 119.800 -0.179 0.000 2.297 424 Q HA 0.435 4.774 4.340 -0.002 0.000 0.269 424 Q C 0.036 175.949 176.000 -0.144 0.000 1.051 424 Q CA -0.747 54.986 55.803 -0.117 0.000 0.869 424 Q CB 1.915 30.605 28.738 -0.080 0.000 1.346 424 Q HN 0.385 nan 8.270 nan 0.000 0.457 425 R N 0.283 120.714 120.500 -0.115 0.000 2.349 425 R HA 0.249 4.587 4.340 -0.002 0.000 0.299 425 R C 1.152 177.370 176.300 -0.136 0.000 1.027 425 R CA -0.314 55.715 56.100 -0.118 0.000 0.958 425 R CB 0.939 31.186 30.300 -0.090 0.000 1.047 425 R HN 0.323 nan 8.270 nan 0.000 0.468 426 V N 1.829 121.660 119.914 -0.138 0.000 2.427 426 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 426 V C 2.358 178.320 176.094 -0.220 0.000 1.051 426 V CA 2.421 64.627 62.300 -0.156 0.000 1.048 426 V CB -0.386 31.365 31.823 -0.121 0.000 0.666 426 V HN 0.963 nan 8.190 nan 0.000 0.456 427 S N 0.385 115.953 115.700 -0.219 0.000 2.383 427 S HA -0.259 4.210 4.470 -0.002 0.000 0.229 427 S C 2.092 176.481 174.600 -0.352 0.000 1.030 427 S CA 1.134 59.148 58.200 -0.311 0.000 1.002 427 S CB -0.456 62.576 63.200 -0.280 0.000 0.829 427 S HN 0.460 nan 8.310 nan 0.000 0.467 428 R N 0.752 121.100 120.500 -0.254 0.000 2.092 428 R HA 0.141 4.480 4.340 -0.002 0.000 0.231 428 R C 2.339 178.512 176.300 -0.211 0.000 1.119 428 R CA 1.052 57.021 56.100 -0.217 0.000 0.970 428 R CB -1.442 28.775 30.300 -0.139 0.000 0.864 428 R HN 0.507 nan 8.270 nan 0.000 0.440 429 L N 1.019 122.121 121.223 -0.202 0.000 2.083 429 L HA -0.070 4.268 4.340 -0.002 0.000 0.209 429 L C 1.830 178.557 176.870 -0.238 0.000 1.083 429 L CA 1.572 56.315 54.840 -0.162 0.000 0.752 429 L CB -0.328 41.636 42.059 -0.159 0.000 0.899 429 L HN 0.083 nan 8.230 nan 0.000 0.433 430 L N -0.135 120.798 121.223 -0.482 0.000 2.627 430 L HA 0.195 4.534 4.340 -0.002 0.000 0.233 430 L C 1.123 177.108 176.870 -1.474 0.000 1.144 430 L CA 0.493 54.734 54.840 -0.997 0.000 0.892 430 L CB -1.023 40.456 42.059 -0.966 0.000 1.039 430 L HN 0.576 nan 8.230 nan 0.000 0.442 431 G N -0.001 108.350 108.800 -0.749 0.000 2.248 431 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.263 431 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.263 431 G C -0.069 174.527 174.900 -0.507 0.000 1.082 431 G CA -0.155 44.634 45.100 -0.518 0.000 0.863 431 G HN 0.331 nan 8.290 nan 0.000 0.495 432 c N -0.140 118.183 118.600 -0.461 0.000 2.399 432 c HA 0.727 5.296 4.570 -0.002 0.000 0.348 432 c C 2.101 175.989 174.090 -0.337 0.000 1.183 432 c CA 0.215 56.275 56.329 -0.448 0.000 2.023 432 c CB 1.321 43.467 42.510 -0.606 0.000 2.361 432 c HN 0.787 nan 8.230 nan 0.000 0.521 433 T N -1.402 112.984 114.554 -0.281 0.000 3.072 433 T HA -0.019 4.330 4.350 -0.002 0.000 0.266 433 T C 0.530 175.188 174.700 -0.069 0.000 1.127 433 T CA 1.163 63.188 62.100 -0.127 0.000 1.107 433 T CB -0.452 68.394 68.868 -0.037 0.000 0.910 433 T HN 0.927 nan 8.240 nan 0.000 0.513 434 H N 0.000 119.014 119.070 -0.094 0.000 2.539 434 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 434 H CA 0.000 55.998 56.048 -0.084 0.000 1.023 434 H CB 0.000 29.718 29.762 -0.073 0.000 1.292 434 H HN 0.000 nan 8.280 nan 0.000 0.496