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 1d8h_1_C DATA FIRST_RESID 239 DATA SEQUENCE HMYRNVPIWA QKWKPTIKAL QSINVKDLKI DPSFLNIIPD DDLTKSVQDW DATA SEQUENCE VYATIYSIAP ELRSFIELEM KFGVIIDAKG PDRVNPPVSS QCVFTELDAH DATA SEQUENCE LTPNIDASLF KELSKYIRGI SEVTENTGKF SIIESQTRDS VYRVGXXXXX DATA SEQUENCE PRFLRMSTDI KTGRVGQFIE KRHVAQLLLY SPKDSYDVKI SLNLELPVPD DATA SEQUENCE NDPPEKYKSQ SPISERTKDR VSYIHNDSCT RIDITKVENH XXXXXXXXSE DATA SEQUENCE TTHEVELEIN TPALLNAFDN ITNDSKEYAS LIRTFLNNGT IIRRKLSSLS DATA SEQUENCE Y 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 239 H HA 0.000 nan 4.556 nan 0.000 0.296 239 H C 0.000 175.288 175.328 -0.066 0.000 0.993 239 H CA 0.000 55.823 56.048 -0.376 0.000 1.023 239 H CB 0.000 29.249 29.762 -0.855 0.000 1.292 240 M N -0.171 118.967 119.600 -0.770 0.000 2.419 240 M HA 0.234 4.714 4.480 0.000 0.000 0.264 240 M C 0.900 176.880 176.300 -0.534 0.000 1.082 240 M CA 1.384 56.298 55.300 -0.644 0.000 1.119 240 M CB -0.512 31.535 32.600 -0.922 0.000 1.398 240 M HN 0.081 nan 8.290 nan 0.000 0.453 241 Y N 1.028 121.308 120.300 -0.033 0.000 2.462 241 Y HA 0.327 4.877 4.550 0.000 0.000 0.253 241 Y C 1.058 176.981 175.900 0.039 0.000 1.095 241 Y CA -0.790 57.310 58.100 0.001 0.000 1.283 241 Y CB 0.463 38.912 38.460 -0.018 0.000 1.138 241 Y HN 0.102 nan 8.280 nan 0.000 0.522 242 R N 1.509 122.124 120.500 0.192 0.000 2.797 242 R HA 0.447 4.787 4.340 0.000 0.000 0.251 242 R C -0.977 175.422 176.300 0.166 0.000 1.107 242 R CA -0.868 55.330 56.100 0.163 0.000 1.084 242 R CB 0.902 31.327 30.300 0.208 0.000 1.205 242 R HN 0.227 nan 8.270 nan 0.000 0.515 243 N N -1.555 117.143 118.700 -0.003 0.000 2.287 243 N HA 0.412 5.152 4.740 0.000 0.000 0.289 243 N C -1.584 173.711 175.510 -0.359 0.000 1.066 243 N CA -0.910 52.026 53.050 -0.189 0.000 0.841 243 N CB 2.563 40.990 38.487 -0.101 0.000 1.599 243 N HN 0.371 nan 8.380 nan 0.000 0.476 244 V N 1.388 120.881 119.914 -0.701 0.000 2.686 244 V HA 0.684 4.804 4.120 0.000 0.000 0.306 244 V C -2.786 172.944 176.094 -0.606 0.000 1.065 244 V CA -2.074 59.855 62.300 -0.618 0.000 0.894 244 V CB 1.868 33.357 31.823 -0.557 0.000 1.004 244 V HN 0.686 nan 8.190 nan 0.000 0.424 245 P HA 0.272 nan 4.420 nan 0.000 0.267 245 P C 1.148 178.065 177.300 -0.639 0.000 1.200 245 P CA 0.236 62.979 63.100 -0.595 0.000 0.772 245 P CB 0.643 31.850 31.700 -0.823 0.000 0.855 246 I N 1.771 122.120 120.570 -0.369 0.000 2.248 246 I HA -0.236 3.934 4.170 0.000 0.000 0.248 246 I C 1.913 177.923 176.117 -0.178 0.000 1.107 246 I CA 1.494 62.673 61.300 -0.201 0.000 1.373 246 I CB -0.557 37.418 38.000 -0.041 0.000 1.055 246 I HN 0.581 nan 8.210 nan 0.000 0.418 247 W N 0.482 121.784 121.300 0.003 0.000 2.800 247 W HA 0.247 4.907 4.660 -0.000 0.000 0.249 247 W C 1.702 178.236 176.519 0.024 0.000 1.294 247 W CA 0.700 58.058 57.345 0.022 0.000 1.402 247 W CB -0.785 28.686 29.460 0.019 0.000 1.126 247 W HN 0.116 nan 8.180 nan 0.000 0.652 248 A N 0.653 123.071 122.820 -0.670 0.000 2.390 248 A HA 0.136 4.456 4.320 0.000 0.000 0.232 248 A C 0.900 178.348 177.584 -0.227 0.000 1.233 248 A CA -0.306 51.449 52.037 -0.471 0.000 0.907 248 A CB -0.335 18.065 19.000 -1.001 0.000 0.967 248 A HN 0.265 nan 8.150 nan 0.000 0.512 249 Q N 0.456 120.153 119.800 -0.172 0.000 2.313 249 Q HA 0.226 4.566 4.340 0.000 0.000 0.266 249 Q C 0.346 176.416 176.000 0.116 0.000 0.989 249 Q CA 0.218 56.020 55.803 -0.003 0.000 0.890 249 Q CB 0.960 29.741 28.738 0.071 0.000 1.200 249 Q HN 0.360 nan 8.270 nan 0.000 0.396 250 K N 1.675 122.189 120.400 0.190 0.000 2.325 250 K HA 0.074 4.394 4.320 0.000 0.000 0.203 250 K C 0.031 176.881 176.600 0.417 0.000 1.128 250 K CA 0.078 56.508 56.287 0.240 0.000 0.931 250 K CB 0.593 33.209 32.500 0.193 0.000 1.125 250 K HN 0.614 nan 8.250 nan 0.000 0.487 251 W N 3.380 124.750 121.300 0.116 0.000 2.331 251 W HA 0.199 4.859 4.660 0.000 0.000 0.306 251 W C -0.536 176.023 176.519 0.066 0.000 1.162 251 W CA -0.546 56.837 57.345 0.062 0.000 1.232 251 W CB 0.796 30.260 29.460 0.007 0.000 1.235 251 W HN -0.173 nan 8.180 nan 0.000 0.479 252 K N 8.102 128.143 120.400 -0.599 0.000 2.404 252 K HA 0.263 4.583 4.320 0.000 0.000 0.257 252 K C -2.286 173.277 176.600 -1.729 0.000 1.026 252 K CA -1.819 53.950 56.287 -0.863 0.000 0.951 252 K CB 1.435 33.620 32.500 -0.525 0.000 1.203 252 K HN 0.139 nan 8.250 nan 0.000 0.446 253 P HA 0.004 nan 4.420 nan 0.000 0.276 253 P C -0.461 176.386 177.300 -0.755 0.000 1.235 253 P CA -0.288 62.182 63.100 -1.049 0.000 0.772 253 P CB 0.775 32.094 31.700 -0.636 0.000 0.871 254 T N 1.369 115.625 114.554 -0.497 0.000 2.829 254 T HA 0.239 4.589 4.350 0.000 0.000 0.293 254 T C 0.477 175.041 174.700 -0.227 0.000 0.970 254 T CA -0.359 61.550 62.100 -0.318 0.000 1.168 254 T CB -0.656 68.114 68.868 -0.164 0.000 0.911 254 T HN 0.163 nan 8.240 nan 0.000 0.535 255 I N 4.024 124.477 120.570 -0.195 0.000 2.291 255 I HA 0.233 4.403 4.170 0.000 0.000 0.292 255 I C 0.898 176.978 176.117 -0.060 0.000 1.064 255 I CA -0.524 60.716 61.300 -0.100 0.000 1.269 255 I CB 0.514 38.491 38.000 -0.039 0.000 1.418 255 I HN 0.416 nan 8.210 nan 0.000 0.485 256 K N 4.554 124.926 120.400 -0.047 0.000 2.355 256 K HA 0.416 4.736 4.320 0.000 0.000 0.270 256 K C 0.229 176.814 176.600 -0.025 0.000 1.003 256 K CA -0.206 56.060 56.287 -0.035 0.000 0.957 256 K CB 1.007 33.491 32.500 -0.026 0.000 0.939 256 K HN 0.660 nan 8.250 nan 0.000 0.482 257 A N 3.293 126.096 122.820 -0.028 0.000 2.445 257 A HA 0.153 4.473 4.320 0.000 0.000 0.242 257 A C 0.255 177.826 177.584 -0.022 0.000 1.075 257 A CA -0.413 51.608 52.037 -0.027 0.000 0.777 257 A CB 0.006 18.985 19.000 -0.036 0.000 1.013 257 A HN 0.685 nan 8.150 nan 0.000 0.493 258 L N 0.832 122.043 121.223 -0.020 0.000 2.543 258 L HA 0.056 4.396 4.340 0.000 0.000 0.285 258 L C 0.808 177.666 176.870 -0.020 0.000 1.236 258 L CA 0.307 55.137 54.840 -0.016 0.000 0.871 258 L CB 0.272 42.322 42.059 -0.015 0.000 1.121 258 L HN 0.869 nan 8.230 nan 0.000 0.501 259 Q N 1.776 121.568 119.800 -0.015 0.000 2.230 259 Q HA 0.240 4.580 4.340 0.000 0.000 0.248 259 Q C -0.635 175.358 176.000 -0.012 0.000 0.915 259 Q CA -0.472 55.323 55.803 -0.014 0.000 0.900 259 Q CB 1.510 30.244 28.738 -0.008 0.000 1.229 259 Q HN 0.575 nan 8.270 nan 0.000 0.439 260 S N 4.521 120.214 115.700 -0.012 0.000 2.519 260 S HA 0.233 4.703 4.470 0.000 0.000 0.320 260 S C 0.468 175.066 174.600 -0.004 0.000 1.179 260 S CA -0.313 57.882 58.200 -0.008 0.000 1.173 260 S CB -1.069 62.127 63.200 -0.007 0.000 1.224 260 S HN 0.557 nan 8.310 nan 0.000 0.542 261 I N 1.534 122.102 120.570 -0.003 0.000 3.846 261 I HA 0.321 4.491 4.170 0.000 0.000 0.233 261 I C 1.657 177.774 176.117 0.000 0.000 1.435 261 I CA -0.610 60.689 61.300 -0.001 0.000 0.795 261 I CB -0.148 37.851 38.000 -0.001 0.000 1.760 261 I HN 0.528 nan 8.210 nan 0.000 0.818 262 N N 0.670 119.370 118.700 0.001 0.000 2.652 262 N HA 0.471 5.211 4.740 0.000 0.000 0.259 262 N C 0.144 175.656 175.510 0.002 0.000 1.240 262 N CA 0.357 53.408 53.050 0.002 0.000 0.951 262 N CB -1.065 37.423 38.487 0.002 0.000 1.281 262 N HN 0.562 nan 8.380 nan 0.000 0.507 263 V N 0.624 120.539 119.914 0.001 0.000 2.359 263 V HA 0.262 4.382 4.120 0.000 0.000 0.248 263 V C 1.164 177.259 176.094 0.002 0.000 1.091 263 V CA -0.228 62.072 62.300 0.001 0.000 1.103 263 V CB -0.635 31.188 31.823 -0.000 0.000 1.176 263 V HN 0.702 nan 8.190 nan 0.000 0.488 264 K N 4.657 125.058 120.400 0.002 0.000 4.768 264 K HA -0.155 4.166 4.320 0.000 0.000 0.286 264 K C -0.240 176.362 176.600 0.003 0.000 0.770 264 K CA 0.771 57.059 56.287 0.003 0.000 0.824 264 K CB -0.630 31.871 32.500 0.003 0.000 1.900 264 K HN 0.983 nan 8.250 nan 0.000 0.407 265 D N 2.360 122.761 120.400 0.003 0.000 5.290 265 D HA -0.177 4.463 4.640 0.000 0.000 0.213 265 D C 0.829 177.131 176.300 0.004 0.000 1.366 265 D CA 0.854 54.856 54.000 0.004 0.000 0.836 265 D CB 0.012 40.814 40.800 0.004 0.000 1.333 265 D HN 0.336 nan 8.370 nan 0.000 0.758 266 L N 1.819 123.044 121.223 0.003 0.000 2.439 266 L HA 0.104 4.444 4.340 0.000 0.000 0.261 266 L C 1.892 178.765 176.870 0.005 0.000 1.153 266 L CA -0.576 54.266 54.840 0.003 0.000 0.808 266 L CB 0.751 42.811 42.059 0.002 0.000 1.126 266 L HN 0.158 nan 8.230 nan 0.000 0.460 267 K N 1.124 121.526 120.400 0.005 0.000 2.280 267 K HA 0.061 4.381 4.320 0.000 0.000 0.202 267 K C 0.225 176.829 176.600 0.008 0.000 1.047 267 K CA 0.993 57.284 56.287 0.006 0.000 0.942 267 K CB 0.147 32.650 32.500 0.005 0.000 0.739 267 K HN 0.378 nan 8.250 nan 0.000 0.457 268 I N 0.734 121.308 120.570 0.007 0.000 2.608 268 I HA 0.125 4.295 4.170 0.000 0.000 0.295 268 I C -1.298 174.825 176.117 0.010 0.000 1.049 268 I CA -1.003 60.303 61.300 0.010 0.000 1.063 268 I CB 1.782 39.787 38.000 0.009 0.000 1.248 268 I HN -0.100 nan 8.210 nan 0.000 0.424 269 D N 8.044 128.453 120.400 0.016 0.000 2.389 269 D HA 0.169 4.809 4.640 0.000 0.000 0.247 269 D C -1.578 174.725 176.300 0.005 0.000 1.128 269 D CA -1.263 52.746 54.000 0.014 0.000 0.884 269 D CB 1.446 42.263 40.800 0.029 0.000 1.194 269 D HN 0.329 nan 8.370 nan 0.000 0.441 270 P HA -0.112 nan 4.420 nan 0.000 0.217 270 P C -0.497 176.775 177.300 -0.046 0.000 1.148 270 P CA 1.161 64.246 63.100 -0.025 0.000 0.828 270 P CB 0.344 32.026 31.700 -0.031 0.000 0.783 271 S N -3.191 112.478 115.700 -0.051 0.000 2.663 271 S HA 0.214 4.684 4.470 0.000 0.000 0.264 271 S C 0.023 174.601 174.600 -0.037 0.000 1.112 271 S CA -0.741 57.392 58.200 -0.112 0.000 0.823 271 S CB -0.203 62.819 63.200 -0.298 0.000 1.111 271 S HN 0.041 nan 8.310 nan 0.000 0.476 272 F N -0.139 119.812 119.950 0.003 0.000 2.795 272 F HA 0.541 5.068 4.527 0.000 0.000 0.303 272 F C 0.598 176.400 175.800 0.003 0.000 1.186 272 F CA -0.074 57.928 58.000 0.003 0.000 1.415 272 F CB -0.601 38.400 39.000 0.003 0.000 1.106 272 F HN 0.352 nan 8.300 nan 0.000 0.558 273 L N 0.377 121.578 121.223 -0.038 0.000 3.229 273 L HA 0.221 4.561 4.340 0.000 0.000 0.286 273 L C 0.423 177.281 176.870 -0.020 0.000 1.239 273 L CA -0.320 54.521 54.840 0.001 0.000 1.035 273 L CB -0.441 41.569 42.059 -0.082 0.000 1.408 273 L HN 0.113 nan 8.230 nan 0.000 0.593 274 N N 2.427 121.116 118.700 -0.018 0.000 2.698 274 N HA -0.189 4.551 4.740 0.000 0.000 0.258 274 N C -0.637 174.853 175.510 -0.033 0.000 0.978 274 N CA 1.115 54.155 53.050 -0.018 0.000 0.777 274 N CB -0.717 37.773 38.487 0.005 0.000 0.907 274 N HN 0.477 nan 8.380 nan 0.000 0.543 275 I N -2.668 117.866 120.570 -0.061 0.000 2.994 275 I HA 0.547 4.717 4.170 0.000 0.000 0.306 275 I C -0.233 175.840 176.117 -0.074 0.000 1.195 275 I CA -1.025 60.240 61.300 -0.059 0.000 1.001 275 I CB 1.839 39.802 38.000 -0.061 0.000 1.244 275 I HN -0.194 nan 8.210 nan 0.000 0.437 276 I N 3.410 123.946 120.570 -0.056 0.000 2.371 276 I HA 0.378 4.548 4.170 0.000 0.000 0.282 276 I C -2.345 173.740 176.117 -0.053 0.000 1.031 276 I CA -1.729 59.539 61.300 -0.054 0.000 1.180 276 I CB 0.911 38.890 38.000 -0.036 0.000 1.336 276 I HN 0.247 nan 8.210 nan 0.000 0.467 277 P HA 0.022 nan 4.420 nan 0.000 0.265 277 P C -0.465 176.813 177.300 -0.036 0.000 1.193 277 P CA -0.021 63.046 63.100 -0.054 0.000 0.765 277 P CB 0.517 32.176 31.700 -0.067 0.000 0.823 278 D N 2.192 122.575 120.400 -0.027 0.000 2.414 278 D HA 0.004 4.644 4.640 0.000 0.000 0.242 278 D C 0.454 176.746 176.300 -0.012 0.000 1.129 278 D CA 0.305 54.295 54.000 -0.016 0.000 0.885 278 D CB 0.570 41.363 40.800 -0.011 0.000 1.198 278 D HN 0.432 nan 8.370 nan 0.000 0.437 279 D N 1.663 122.058 120.400 -0.008 0.000 2.372 279 D HA -0.058 4.582 4.640 0.000 0.000 0.243 279 D C 0.564 176.865 176.300 0.002 0.000 1.297 279 D CA -0.416 53.581 54.000 -0.006 0.000 0.958 279 D CB 0.786 41.583 40.800 -0.005 0.000 1.114 279 D HN 0.169 nan 8.370 nan 0.000 0.496 280 D N -0.529 119.874 120.400 0.005 0.000 2.104 280 D HA -0.126 4.514 4.640 0.000 0.000 0.194 280 D C 1.885 178.196 176.300 0.017 0.000 0.994 280 D CA 0.650 54.657 54.000 0.012 0.000 0.830 280 D CB -0.282 40.527 40.800 0.015 0.000 0.959 280 D HN 0.411 nan 8.370 nan 0.000 0.452 281 L N 0.307 121.538 121.223 0.013 0.000 1.976 281 L HA -0.198 4.142 4.340 0.000 0.000 0.209 281 L C 2.172 179.055 176.870 0.022 0.000 1.071 281 L CA 1.629 56.476 54.840 0.011 0.000 0.746 281 L CB -0.624 41.435 42.059 -0.000 0.000 0.890 281 L HN 0.027 nan 8.230 nan 0.000 0.432 282 T N -0.150 114.415 114.554 0.019 0.000 2.684 282 T HA -0.259 4.091 4.350 0.000 0.000 0.267 282 T C 1.863 176.593 174.700 0.049 0.000 1.036 282 T CA 1.809 63.928 62.100 0.030 0.000 1.148 282 T CB -0.214 68.663 68.868 0.016 0.000 0.863 282 T HN 0.291 nan 8.240 nan 0.000 0.436 283 K N 0.735 121.159 120.400 0.039 0.000 2.059 283 K HA -0.139 4.181 4.320 0.000 0.000 0.212 283 K C 2.775 179.424 176.600 0.081 0.000 1.050 283 K CA 1.690 58.004 56.287 0.046 0.000 0.927 283 K CB -0.257 32.258 32.500 0.024 0.000 0.714 283 K HN 0.219 nan 8.250 nan 0.000 0.447 284 S N 0.493 116.239 115.700 0.077 0.000 2.353 284 S HA -0.139 4.331 4.470 0.000 0.000 0.222 284 S C 2.068 176.770 174.600 0.170 0.000 1.035 284 S CA 1.501 59.761 58.200 0.100 0.000 1.025 284 S CB -0.276 62.955 63.200 0.052 0.000 0.902 284 S HN 0.071 nan 8.310 nan 0.000 0.440 285 V N 1.779 121.783 119.914 0.150 0.000 2.427 285 V HA -0.199 3.921 4.120 0.000 0.000 0.248 285 V C 2.448 178.725 176.094 0.305 0.000 1.051 285 V CA 1.606 64.047 62.300 0.236 0.000 1.048 285 V CB -0.765 31.175 31.823 0.195 0.000 0.666 285 V HN 0.464 nan 8.190 nan 0.000 0.456 286 Q N -0.388 119.541 119.800 0.215 0.000 2.119 286 Q HA -0.216 4.124 4.340 0.000 0.000 0.201 286 Q C 2.031 178.260 176.000 0.383 0.000 0.972 286 Q CA 1.706 57.669 55.803 0.266 0.000 0.847 286 Q CB -0.197 28.648 28.738 0.179 0.000 0.903 286 Q HN 0.626 nan 8.270 nan 0.000 0.433 287 D N -0.422 120.155 120.400 0.296 0.000 2.117 287 D HA -0.175 4.465 4.640 0.000 0.000 0.197 287 D C 1.255 177.770 176.300 0.360 0.000 0.987 287 D CA 0.865 55.033 54.000 0.280 0.000 0.829 287 D CB -0.309 40.600 40.800 0.183 0.000 0.961 287 D HN 0.369 nan 8.370 nan 0.000 0.460 288 W N 0.975 122.381 121.300 0.177 0.000 2.441 288 W HA -0.087 4.573 4.660 0.000 0.000 0.302 288 W C 2.078 178.693 176.519 0.159 0.000 1.191 288 W CA 0.787 58.221 57.345 0.148 0.000 1.327 288 W CB -0.396 29.133 29.460 0.115 0.000 1.128 288 W HN -0.258 nan 8.180 nan 0.000 0.522 289 V N 0.795 120.852 119.914 0.238 0.000 2.295 289 V HA -0.325 3.795 4.120 0.000 0.000 0.246 289 V C 1.999 178.121 176.094 0.047 0.000 1.049 289 V CA 2.261 64.594 62.300 0.055 0.000 1.024 289 V CB -1.357 30.637 31.823 0.285 0.000 0.648 289 V HN 0.386 nan 8.190 nan 0.000 0.447 290 Y N 1.395 121.784 120.300 0.148 0.000 2.034 290 Y HA -0.244 4.306 4.550 0.000 0.000 0.269 290 Y C 2.424 178.384 175.900 0.100 0.000 1.125 290 Y CA 1.907 60.082 58.100 0.126 0.000 1.097 290 Y CB -1.087 37.383 38.460 0.017 0.000 0.978 290 Y HN 0.134 nan 8.280 nan 0.000 0.480 291 A N -0.110 122.646 122.820 -0.107 0.000 1.894 291 A HA -0.363 3.957 4.320 0.000 0.000 0.220 291 A C 2.213 179.642 177.584 -0.258 0.000 1.237 291 A CA 3.395 55.348 52.037 -0.140 0.000 0.660 291 A CB -1.675 17.338 19.000 0.021 0.000 0.835 291 A HN 0.634 nan 8.150 nan 0.000 0.461 292 T N -0.379 113.950 114.554 -0.375 0.000 2.951 292 T HA 0.055 4.405 4.350 0.000 0.000 0.268 292 T C 1.749 176.233 174.700 -0.361 0.000 1.073 292 T CA 1.224 63.068 62.100 -0.428 0.000 1.134 292 T CB -0.282 68.145 68.868 -0.734 0.000 0.884 292 T HN 0.431 nan 8.240 nan 0.000 0.479 293 I N -0.148 120.187 120.570 -0.392 0.000 2.333 293 I HA -0.096 4.074 4.170 0.000 0.000 0.246 293 I C 2.253 178.139 176.117 -0.386 0.000 1.106 293 I CA 1.087 62.089 61.300 -0.498 0.000 1.411 293 I CB -0.258 37.224 38.000 -0.862 0.000 1.082 293 I HN 0.172 nan 8.210 nan 0.000 0.420 294 Y N 1.665 121.702 120.300 -0.438 0.000 2.352 294 Y HA -0.228 4.322 4.550 -0.000 0.000 0.292 294 Y C 2.782 178.564 175.900 -0.196 0.000 1.136 294 Y CA 1.086 59.059 58.100 -0.213 0.000 1.227 294 Y CB -0.523 37.786 38.460 -0.252 0.000 0.991 294 Y HN 0.231 nan 8.280 nan 0.000 0.545 295 S N -0.491 115.058 115.700 -0.251 0.000 2.423 295 S HA -0.037 4.433 4.470 0.000 0.000 0.231 295 S C 0.856 175.338 174.600 -0.196 0.000 1.014 295 S CA 0.310 58.346 58.200 -0.273 0.000 0.965 295 S CB -0.702 62.361 63.200 -0.230 0.000 0.785 295 S HN 0.254 nan 8.310 nan 0.000 0.495 296 I N 2.029 122.501 120.570 -0.163 0.000 2.440 296 I HA 0.455 4.625 4.170 0.000 0.000 0.294 296 I C 0.684 176.750 176.117 -0.085 0.000 0.995 296 I CA -0.721 60.506 61.300 -0.121 0.000 1.306 296 I CB 1.405 39.322 38.000 -0.138 0.000 1.407 296 I HN 0.294 nan 8.210 nan 0.000 0.501 297 A N 7.581 130.370 122.820 -0.052 0.000 2.511 297 A HA 0.200 4.520 4.320 0.000 0.000 0.242 297 A C -1.733 175.837 177.584 -0.023 0.000 1.069 297 A CA -0.837 51.185 52.037 -0.025 0.000 0.763 297 A CB -0.293 18.705 19.000 -0.004 0.000 1.001 297 A HN 0.572 nan 8.150 nan 0.000 0.498 298 P HA -0.226 nan 4.420 nan 0.000 0.216 298 P C 1.301 178.581 177.300 -0.032 0.000 1.150 298 P CA 1.647 64.738 63.100 -0.014 0.000 0.843 298 P CB 0.124 31.839 31.700 0.025 0.000 0.787 299 E N 0.082 120.275 120.200 -0.012 0.000 2.409 299 E HA -0.118 4.232 4.350 0.000 0.000 0.198 299 E C 1.550 178.134 176.600 -0.026 0.000 1.024 299 E CA 0.989 57.376 56.400 -0.022 0.000 0.861 299 E CB -1.045 28.665 29.700 0.017 0.000 0.788 299 E HN 0.328 nan 8.360 nan 0.000 0.521 300 L N -0.042 121.187 121.223 0.010 0.000 2.585 300 L HA 0.234 4.574 4.340 0.000 0.000 0.226 300 L C 2.456 179.327 176.870 0.002 0.000 1.113 300 L CA -0.116 54.791 54.840 0.112 0.000 0.876 300 L CB -0.002 42.137 42.059 0.134 0.000 1.072 300 L HN -0.058 nan 8.230 nan 0.000 0.468 301 R N 0.239 120.673 120.500 -0.110 0.000 2.152 301 R HA -0.122 4.218 4.340 0.000 0.000 0.232 301 R C 2.424 178.613 176.300 -0.184 0.000 1.117 301 R CA 1.522 57.533 56.100 -0.148 0.000 0.981 301 R CB -0.258 29.934 30.300 -0.180 0.000 0.870 301 R HN 0.392 nan 8.270 nan 0.000 0.451 302 S N -0.260 115.232 115.700 -0.346 0.000 2.515 302 S HA -0.024 4.446 4.470 0.000 0.000 0.231 302 S C 1.494 175.912 174.600 -0.304 0.000 0.987 302 S CA 0.492 58.464 58.200 -0.380 0.000 0.936 302 S CB -0.254 62.654 63.200 -0.487 0.000 0.766 302 S HN 0.305 nan 8.310 nan 0.000 0.528 303 F N 1.243 121.167 119.950 -0.044 0.000 2.789 303 F HA 0.417 4.944 4.527 0.000 0.000 0.300 303 F C 0.837 176.609 175.800 -0.045 0.000 1.132 303 F CA -0.656 57.320 58.000 -0.039 0.000 1.404 303 F CB 0.026 38.999 39.000 -0.045 0.000 1.114 303 F HN 0.131 nan 8.300 nan 0.000 0.584 304 I N 1.761 122.387 120.570 0.093 0.000 2.683 304 I HA -0.073 4.097 4.170 0.000 0.000 0.286 304 I C 0.289 176.418 176.117 0.020 0.000 1.175 304 I CA 0.726 62.037 61.300 0.020 0.000 1.429 304 I CB 0.462 38.429 38.000 -0.055 0.000 1.371 304 I HN 0.140 nan 8.210 nan 0.000 0.569 305 E N 7.226 127.442 120.200 0.027 0.000 2.218 305 E HA 0.332 4.682 4.350 0.000 0.000 0.263 305 E C -1.631 174.997 176.600 0.047 0.000 0.879 305 E CA -0.900 55.524 56.400 0.040 0.000 0.762 305 E CB 1.743 31.480 29.700 0.062 0.000 1.166 305 E HN 0.408 nan 8.360 nan 0.000 0.415 306 L N 5.782 127.020 121.223 0.025 0.000 2.313 306 L HA 0.384 4.724 4.340 0.000 0.000 0.273 306 L C -1.118 175.800 176.870 0.079 0.000 1.028 306 L CA -0.046 54.808 54.840 0.023 0.000 0.871 306 L CB 0.589 42.602 42.059 -0.077 0.000 1.242 306 L HN 0.588 nan 8.230 nan 0.000 0.434 307 E N 3.935 124.264 120.200 0.215 0.000 2.340 307 E HA 0.421 4.771 4.350 0.000 0.000 0.273 307 E C -1.370 175.409 176.600 0.299 0.000 0.891 307 E CA -0.997 55.586 56.400 0.304 0.000 0.757 307 E CB 2.037 31.858 29.700 0.201 0.000 1.231 307 E HN 0.530 nan 8.360 nan 0.000 0.439 308 M N 3.340 123.096 119.600 0.261 0.000 2.209 308 M HA 0.321 4.801 4.480 0.000 0.000 0.355 308 M C -1.035 175.212 176.300 -0.089 0.000 1.171 308 M CA -0.399 54.887 55.300 -0.024 0.000 1.069 308 M CB 0.837 33.295 32.600 -0.237 0.000 1.622 308 M HN 0.662 nan 8.290 nan 0.000 0.459 309 K N 3.203 123.485 120.400 -0.197 0.000 2.400 309 K HA 0.599 4.919 4.320 0.000 0.000 0.246 309 K C -1.847 174.517 176.600 -0.393 0.000 0.995 309 K CA -0.750 55.457 56.287 -0.135 0.000 0.840 309 K CB 1.635 34.145 32.500 0.015 0.000 1.293 309 K HN 0.477 nan 8.250 nan 0.000 0.445 310 F N 0.106 120.035 119.950 -0.035 0.000 2.427 310 F HA 0.620 5.147 4.527 0.000 0.000 0.346 310 F C 0.801 176.537 175.800 -0.107 0.000 1.120 310 F CA 0.147 58.096 58.000 -0.084 0.000 1.033 310 F CB 2.114 41.014 39.000 -0.166 0.000 1.126 310 F HN 0.950 nan 8.300 nan 0.000 0.462 311 G N 1.336 110.222 108.800 0.143 0.000 2.562 311 G HA2 0.534 4.494 3.960 0.000 0.000 0.190 311 G HA3 0.534 4.494 3.960 0.000 0.000 0.190 311 G C -2.033 173.022 174.900 0.258 0.000 1.196 311 G CA -0.493 44.696 45.100 0.148 0.000 0.986 311 G HN 0.452 nan 8.290 nan 0.000 0.512 312 V N 0.473 120.460 119.914 0.122 0.000 2.876 312 V HA 0.506 4.626 4.120 0.000 0.000 0.312 312 V C -0.492 175.567 176.094 -0.058 0.000 1.085 312 V CA -0.677 61.656 62.300 0.055 0.000 0.945 312 V CB 1.975 33.834 31.823 0.059 0.000 1.017 312 V HN 0.586 nan 8.190 nan 0.000 0.428 313 I N 5.451 125.950 120.570 -0.118 0.000 2.363 313 I HA 0.250 4.420 4.170 0.000 0.000 0.292 313 I C -0.461 175.477 176.117 -0.297 0.000 1.075 313 I CA 0.139 61.298 61.300 -0.235 0.000 1.333 313 I CB 0.345 38.149 38.000 -0.328 0.000 1.415 313 I HN 0.269 nan 8.210 nan 0.000 0.502 314 I N 5.856 126.178 120.570 -0.414 0.000 2.412 314 I HA 0.293 4.464 4.170 0.000 0.000 0.296 314 I C 0.010 175.969 176.117 -0.262 0.000 0.987 314 I CA -0.572 60.503 61.300 -0.375 0.000 1.180 314 I CB 1.444 39.148 38.000 -0.494 0.000 1.340 314 I HN 0.517 nan 8.210 nan 0.000 0.455 315 D N 4.507 124.871 120.400 -0.061 0.000 2.539 315 D HA 0.409 5.049 4.640 0.000 0.000 0.276 315 D C 0.855 177.237 176.300 0.136 0.000 1.206 315 D CA -0.605 53.440 54.000 0.076 0.000 1.081 315 D CB 0.631 41.502 40.800 0.118 0.000 1.142 315 D HN 0.441 nan 8.370 nan 0.000 0.595 316 A N -0.805 122.096 122.820 0.134 0.000 1.969 316 A HA -0.067 4.253 4.320 0.000 0.000 0.218 316 A C 0.920 178.551 177.584 0.078 0.000 1.169 316 A CA 1.094 53.199 52.037 0.112 0.000 0.635 316 A CB -0.419 18.632 19.000 0.085 0.000 0.810 316 A HN 0.415 nan 8.150 nan 0.000 0.445 317 K N -0.584 119.851 120.400 0.058 0.000 2.572 317 K HA 0.504 4.824 4.320 0.000 0.000 0.244 317 K C -0.575 176.042 176.600 0.029 0.000 0.965 317 K CA 0.290 56.601 56.287 0.040 0.000 0.943 317 K CB 1.143 33.660 32.500 0.028 0.000 1.154 317 K HN 0.557 nan 8.250 nan 0.000 0.447 318 G N 2.567 111.384 108.800 0.029 0.000 2.326 318 G HA2 -0.053 3.907 3.960 0.000 0.000 0.413 318 G HA3 -0.053 3.907 3.960 0.000 0.000 0.413 318 G C -2.708 172.208 174.900 0.026 0.000 1.444 318 G CA -0.832 44.280 45.100 0.019 0.000 1.002 318 G HN 0.338 nan 8.290 nan 0.000 0.649 319 P HA 0.177 nan 4.420 nan 0.000 0.251 319 P C -0.433 176.867 177.300 -0.001 0.000 1.223 319 P CA 0.516 63.629 63.100 0.021 0.000 0.796 319 P CB 0.531 32.243 31.700 0.019 0.000 1.068 320 D N 0.593 120.984 120.400 -0.016 0.000 2.440 320 D HA 0.152 4.792 4.640 0.000 0.000 0.258 320 D C 0.233 176.498 176.300 -0.058 0.000 1.092 320 D CA -0.745 53.237 54.000 -0.031 0.000 1.016 320 D CB 1.287 42.071 40.800 -0.026 0.000 1.141 320 D HN -0.104 nan 8.370 nan 0.000 0.552 321 R N 1.029 121.491 120.500 -0.064 0.000 2.485 321 R HA 0.020 4.360 4.340 0.000 0.000 0.304 321 R C 0.305 176.543 176.300 -0.105 0.000 0.934 321 R CA -0.268 55.782 56.100 -0.083 0.000 1.102 321 R CB -0.059 30.210 30.300 -0.052 0.000 0.906 321 R HN 0.301 nan 8.270 nan 0.000 0.407 322 V N 2.076 121.865 119.914 -0.207 0.000 3.209 322 V HA -0.038 4.082 4.120 0.000 0.000 0.305 322 V C 0.416 176.361 176.094 -0.250 0.000 1.127 322 V CA 0.333 62.467 62.300 -0.277 0.000 1.235 322 V CB 0.580 32.075 31.823 -0.546 0.000 0.987 322 V HN 1.025 nan 8.190 nan 0.000 0.499 323 N N 2.017 120.595 118.700 -0.203 0.000 2.646 323 N HA 0.328 5.068 4.740 0.000 0.000 0.296 323 N C -2.355 173.100 175.510 -0.093 0.000 1.886 323 N CA -0.937 52.051 53.050 -0.104 0.000 0.855 323 N CB 0.742 39.218 38.487 -0.018 0.000 1.336 323 N HN 0.818 nan 8.380 nan 0.000 0.496 324 P HA 0.091 nan 4.420 nan 0.000 0.272 324 P C -2.534 174.786 177.300 0.034 0.000 1.243 324 P CA -0.468 62.609 63.100 -0.037 0.000 0.803 324 P CB -0.052 31.635 31.700 -0.021 0.000 0.974 325 P HA 0.100 nan 4.420 nan 0.000 0.220 325 P C -0.371 176.979 177.300 0.082 0.000 1.793 325 P CA 0.038 63.172 63.100 0.057 0.000 0.917 325 P CB -0.162 31.559 31.700 0.036 0.000 1.755 326 V N -3.929 116.067 119.914 0.136 0.000 2.971 326 V HA 0.638 4.758 4.120 0.000 0.000 0.309 326 V C 0.113 176.311 176.094 0.174 0.000 1.130 326 V CA -0.645 61.744 62.300 0.148 0.000 0.964 326 V CB 2.038 33.963 31.823 0.171 0.000 1.029 326 V HN -0.167 nan 8.190 nan 0.000 0.427 327 S N 1.714 117.466 115.700 0.087 0.000 2.855 327 S HA 0.482 4.952 4.470 0.000 0.000 0.249 327 S C 0.178 174.773 174.600 -0.010 0.000 1.033 327 S CA 0.290 58.510 58.200 0.033 0.000 1.038 327 S CB -0.075 63.138 63.200 0.021 0.000 0.960 327 S HN 1.403 nan 8.310 nan 0.000 0.548 328 S N 0.517 116.214 115.700 -0.006 0.000 2.588 328 S HA 0.528 4.998 4.470 0.000 0.000 0.275 328 S C -0.830 173.747 174.600 -0.039 0.000 1.130 328 S CA -0.817 57.363 58.200 -0.034 0.000 0.855 328 S CB 1.333 64.525 63.200 -0.014 0.000 1.116 328 S HN 0.296 nan 8.310 nan 0.000 0.472 329 Q N 0.256 120.017 119.800 -0.066 0.000 2.315 329 Q HA 0.365 4.705 4.340 0.000 0.000 0.289 329 Q C -0.522 175.484 176.000 0.010 0.000 1.044 329 Q CA 0.017 55.784 55.803 -0.060 0.000 0.920 329 Q CB -0.125 28.570 28.738 -0.071 0.000 1.214 329 Q HN 0.963 nan 8.270 nan 0.000 0.392 330 C N 0.117 119.456 119.300 0.065 0.000 3.171 330 C HA 0.418 4.878 4.460 0.000 0.000 0.336 330 C C -0.321 174.738 174.990 0.114 0.000 1.198 330 C CA -1.322 57.749 59.018 0.089 0.000 1.319 330 C CB 0.090 27.901 27.740 0.119 0.000 1.682 330 C HN 0.646 nan 8.230 nan 0.000 0.497 331 V N 2.252 122.199 119.914 0.055 0.000 2.621 331 V HA -0.036 4.084 4.120 0.000 0.000 0.300 331 V C 0.094 176.250 176.094 0.104 0.000 1.031 331 V CA 1.118 63.439 62.300 0.035 0.000 1.210 331 V CB -0.831 30.979 31.823 -0.021 0.000 0.864 331 V HN 0.738 nan 8.190 nan 0.000 0.477 332 F N 6.147 126.082 119.950 -0.025 0.000 2.391 332 F HA 0.514 5.041 4.527 0.000 0.000 0.359 332 F C 0.658 176.431 175.800 -0.044 0.000 1.122 332 F CA -0.524 57.461 58.000 -0.025 0.000 1.120 332 F CB 1.364 40.352 39.000 -0.019 0.000 1.142 332 F HN 0.533 nan 8.300 nan 0.000 0.483 333 T N 2.757 116.988 114.554 -0.537 0.000 3.150 333 T HA 0.374 4.724 4.350 0.000 0.000 0.383 333 T C -0.796 173.610 174.700 -0.489 0.000 1.313 333 T CA -0.618 61.265 62.100 -0.361 0.000 1.235 333 T CB 0.491 69.244 68.868 -0.192 0.000 1.088 333 T HN 0.725 nan 8.240 nan 0.000 0.556 334 E N 2.944 122.871 120.200 -0.455 0.000 2.256 334 E HA 0.417 4.767 4.350 0.000 0.000 0.268 334 E C -0.643 175.907 176.600 -0.082 0.000 0.877 334 E CA -1.093 55.123 56.400 -0.307 0.000 0.757 334 E CB 1.962 31.480 29.700 -0.304 0.000 1.183 334 E HN 0.579 nan 8.360 nan 0.000 0.418 335 L N 4.755 125.948 121.223 -0.050 0.000 2.653 335 L HA -0.093 4.247 4.340 0.000 0.000 0.288 335 L C -0.202 176.696 176.870 0.047 0.000 1.243 335 L CA 1.349 56.191 54.840 0.004 0.000 0.906 335 L CB 0.017 42.075 42.059 -0.002 0.000 1.154 335 L HN 0.751 nan 8.230 nan 0.000 0.498 336 D N 1.580 122.023 120.400 0.071 0.000 3.012 336 D HA -0.216 4.424 4.640 0.000 0.000 0.222 336 D C 0.210 176.631 176.300 0.202 0.000 1.167 336 D CA 1.182 55.248 54.000 0.110 0.000 0.854 336 D CB -1.475 39.372 40.800 0.079 0.000 1.107 336 D HN 0.878 nan 8.370 nan 0.000 0.421 337 A N 1.058 123.995 122.820 0.196 0.000 2.425 337 A HA 0.488 4.808 4.320 0.000 0.000 0.249 337 A C 0.546 178.258 177.584 0.214 0.000 1.084 337 A CA 0.018 52.191 52.037 0.226 0.000 0.781 337 A CB 0.513 19.734 19.000 0.369 0.000 1.019 337 A HN 0.406 nan 8.150 nan 0.000 0.490 338 H N 0.298 119.403 119.070 0.058 0.000 2.961 338 H HA 0.716 5.272 4.556 -0.000 0.000 0.371 338 H C -1.916 173.419 175.328 0.012 0.000 1.190 338 H CA -1.139 54.926 56.048 0.029 0.000 1.138 338 H CB 1.232 31.001 29.762 0.011 0.000 1.816 338 H HN 0.662 nan 8.280 nan 0.000 0.551 339 L N 1.197 122.435 121.223 0.024 0.000 2.386 339 L HA 0.511 4.851 4.340 0.000 0.000 0.271 339 L C -0.959 175.941 176.870 0.050 0.000 0.993 339 L CA -0.317 54.506 54.840 -0.028 0.000 0.819 339 L CB 2.267 44.310 42.059 -0.025 0.000 1.294 339 L HN 0.775 nan 8.230 nan 0.000 0.414 340 T N 5.032 119.622 114.554 0.060 0.000 2.770 340 T HA 0.450 4.800 4.350 0.000 0.000 0.283 340 T C -2.652 172.074 174.700 0.044 0.000 0.988 340 T CA -1.117 61.020 62.100 0.062 0.000 0.957 340 T CB 1.273 70.192 68.868 0.085 0.000 0.930 340 T HN 0.383 nan 8.240 nan 0.000 0.443 341 P HA 0.235 nan 4.420 nan 0.000 0.270 341 P C -0.520 176.805 177.300 0.043 0.000 1.242 341 P CA -0.060 63.066 63.100 0.043 0.000 0.768 341 P CB 0.189 31.921 31.700 0.053 0.000 0.820 342 N N 2.825 121.545 118.700 0.033 0.000 2.827 342 N HA 0.342 5.082 4.740 0.000 0.000 0.248 342 N C -1.396 174.091 175.510 -0.037 0.000 1.074 342 N CA -0.556 52.513 53.050 0.032 0.000 1.042 342 N CB 1.347 39.864 38.487 0.050 0.000 1.684 342 N HN 0.264 nan 8.380 nan 0.000 0.542 343 I N -0.803 119.737 120.570 -0.050 0.000 2.934 343 I HA 0.529 4.699 4.170 0.000 0.000 0.306 343 I C -0.448 175.652 176.117 -0.028 0.000 1.110 343 I CA -0.891 60.302 61.300 -0.178 0.000 1.019 343 I CB 1.848 39.598 38.000 -0.417 0.000 1.227 343 I HN 0.394 nan 8.210 nan 0.000 0.434 344 D N 3.260 123.683 120.400 0.039 0.000 2.531 344 D HA 0.154 4.794 4.640 0.000 0.000 0.239 344 D C 1.277 177.458 176.300 -0.198 0.000 1.144 344 D CA 0.859 54.833 54.000 -0.043 0.000 0.869 344 D CB 1.688 42.520 40.800 0.053 0.000 1.160 344 D HN 0.756 nan 8.370 nan 0.000 0.484 345 A N 3.381 125.913 122.820 -0.480 0.000 1.958 345 A HA -0.238 4.082 4.320 0.000 0.000 0.221 345 A C 2.201 179.644 177.584 -0.235 0.000 1.178 345 A CA 2.120 53.703 52.037 -0.756 0.000 0.642 345 A CB -0.659 17.869 19.000 -0.786 0.000 0.816 345 A HN 0.567 nan 8.150 nan 0.000 0.453 346 S N -1.180 114.454 115.700 -0.110 0.000 2.425 346 S HA 0.073 4.543 4.470 0.000 0.000 0.225 346 S C 1.885 176.497 174.600 0.020 0.000 1.024 346 S CA 0.755 58.942 58.200 -0.022 0.000 0.951 346 S CB -0.400 62.779 63.200 -0.035 0.000 0.796 346 S HN 0.497 nan 8.310 nan 0.000 0.498 347 L N 0.259 121.492 121.223 0.016 0.000 2.046 347 L HA -0.043 4.297 4.340 0.000 0.000 0.208 347 L C 2.245 179.159 176.870 0.074 0.000 1.077 347 L CA 1.707 56.566 54.840 0.033 0.000 0.747 347 L CB -0.582 41.515 42.059 0.063 0.000 0.896 347 L HN 0.421 nan 8.230 nan 0.000 0.432 348 F N 1.461 121.365 119.950 -0.077 0.000 2.069 348 F HA -0.327 4.200 4.527 0.000 0.000 0.298 348 F C 2.797 178.593 175.800 -0.007 0.000 1.113 348 F CA 2.081 60.061 58.000 -0.032 0.000 1.214 348 F CB -0.213 38.812 39.000 0.041 0.000 0.978 348 F HN -0.038 nan 8.300 nan 0.000 0.474 349 K N 0.949 121.586 120.400 0.396 0.000 2.147 349 K HA -0.242 4.078 4.320 0.000 0.000 0.205 349 K C 1.684 178.321 176.600 0.062 0.000 1.049 349 K CA 2.139 58.557 56.287 0.218 0.000 0.936 349 K CB -0.663 31.960 32.500 0.205 0.000 0.722 349 K HN 0.479 nan 8.250 nan 0.000 0.446 350 E N 0.546 120.769 120.200 0.039 0.000 2.150 350 E HA -0.149 4.201 4.350 0.000 0.000 0.193 350 E C 1.981 178.564 176.600 -0.028 0.000 0.985 350 E CA 0.990 57.391 56.400 0.001 0.000 0.814 350 E CB -0.075 29.621 29.700 -0.008 0.000 0.752 350 E HN 0.240 nan 8.360 nan 0.000 0.466 351 L N 0.273 121.451 121.223 -0.074 0.000 2.179 351 L HA -0.038 4.302 4.340 0.000 0.000 0.208 351 L C 1.984 178.767 176.870 -0.146 0.000 1.096 351 L CA 1.264 56.039 54.840 -0.107 0.000 0.779 351 L CB -0.086 41.863 42.059 -0.184 0.000 0.922 351 L HN -0.096 nan 8.230 nan 0.000 0.443 352 S N 0.157 115.727 115.700 -0.216 0.000 2.365 352 S HA -0.296 4.174 4.470 0.000 0.000 0.225 352 S C 1.921 176.432 174.600 -0.149 0.000 1.039 352 S CA 1.904 59.975 58.200 -0.216 0.000 1.033 352 S CB -0.438 62.672 63.200 -0.150 0.000 0.887 352 S HN 0.538 nan 8.310 nan 0.000 0.447 353 K N 0.399 120.758 120.400 -0.068 0.000 2.057 353 K HA -0.202 4.118 4.320 0.000 0.000 0.207 353 K C 2.081 178.643 176.600 -0.064 0.000 1.049 353 K CA 1.400 57.660 56.287 -0.046 0.000 0.931 353 K CB -0.410 32.086 32.500 -0.007 0.000 0.714 353 K HN 0.415 nan 8.250 nan 0.000 0.440 354 Y N 1.069 121.269 120.300 -0.166 0.000 2.128 354 Y HA -0.173 4.377 4.550 -0.000 0.000 0.284 354 Y C 1.636 177.380 175.900 -0.261 0.000 1.154 354 Y CA 1.835 59.831 58.100 -0.175 0.000 1.149 354 Y CB -0.165 38.197 38.460 -0.163 0.000 0.976 354 Y HN 0.047 nan 8.280 nan 0.000 0.505 355 I N -0.110 120.173 120.570 -0.478 0.000 2.500 355 I HA -0.154 4.016 4.170 0.000 0.000 0.252 355 I C 2.527 178.150 176.117 -0.824 0.000 1.142 355 I CA 1.080 61.874 61.300 -0.844 0.000 1.451 355 I CB -0.382 37.065 38.000 -0.922 0.000 1.093 355 I HN 0.052 nan 8.210 nan 0.000 0.430 356 R N 1.377 121.552 120.500 -0.542 0.000 2.103 356 R HA -0.171 4.169 4.340 0.000 0.000 0.242 356 R C 2.232 178.393 176.300 -0.232 0.000 1.142 356 R CA 1.954 57.935 56.100 -0.197 0.000 0.960 356 R CB -1.020 29.265 30.300 -0.026 0.000 0.858 356 R HN 0.375 nan 8.270 nan 0.000 0.439 357 G N 0.564 109.205 108.800 -0.266 0.000 2.418 357 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 357 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 357 G C 1.321 176.061 174.900 -0.267 0.000 1.158 357 G CA 0.803 45.776 45.100 -0.213 0.000 0.771 357 G HN 0.249 nan 8.290 nan 0.000 0.545 358 I N 2.127 122.422 120.570 -0.457 0.000 2.493 358 I HA -0.134 4.036 4.170 0.000 0.000 0.254 358 I C 3.055 178.997 176.117 -0.291 0.000 1.160 358 I CA 1.702 62.763 61.300 -0.399 0.000 1.445 358 I CB -0.850 36.799 38.000 -0.586 0.000 1.086 358 I HN 0.382 nan 8.210 nan 0.000 0.433 359 S N 0.888 116.311 115.700 -0.461 0.000 2.362 359 S HA -0.129 4.341 4.470 0.000 0.000 0.221 359 S C 1.613 176.177 174.600 -0.060 0.000 1.032 359 S CA 0.704 58.692 58.200 -0.352 0.000 0.973 359 S CB -0.442 62.491 63.200 -0.446 0.000 0.849 359 S HN 0.476 nan 8.310 nan 0.000 0.465 360 E N 0.942 121.095 120.200 -0.078 0.000 2.512 360 E HA 0.199 4.550 4.350 0.000 0.000 0.195 360 E C -0.337 176.254 176.600 -0.015 0.000 1.083 360 E CA -0.198 56.186 56.400 -0.027 0.000 0.873 360 E CB 0.151 29.833 29.700 -0.030 0.000 0.897 360 E HN 0.273 nan 8.360 nan 0.000 0.514 361 V N 2.131 122.036 119.914 -0.015 0.000 2.585 361 V HA -0.108 4.012 4.120 0.000 0.000 0.296 361 V C 1.868 177.980 176.094 0.030 0.000 1.035 361 V CA 0.967 63.269 62.300 0.004 0.000 1.084 361 V CB 1.299 33.125 31.823 0.005 0.000 0.953 361 V HN 0.433 nan 8.190 nan 0.000 0.483 362 T N 1.316 115.883 114.554 0.023 0.000 2.833 362 T HA -0.225 4.125 4.350 0.000 0.000 0.269 362 T C 1.560 176.281 174.700 0.037 0.000 1.054 362 T CA 1.544 63.661 62.100 0.028 0.000 1.135 362 T CB -0.241 68.638 68.868 0.019 0.000 0.869 362 T HN 0.826 nan 8.240 nan 0.000 0.466 363 E N 1.950 122.173 120.200 0.037 0.000 2.265 363 E HA -0.156 4.194 4.350 0.000 0.000 0.196 363 E C 1.001 177.639 176.600 0.064 0.000 0.996 363 E CA 1.179 57.604 56.400 0.042 0.000 0.832 363 E CB -0.377 29.345 29.700 0.037 0.000 0.756 363 E HN 0.812 nan 8.360 nan 0.000 0.491 364 N N 0.045 118.799 118.700 0.091 0.000 2.291 364 N HA 0.003 4.743 4.740 0.000 0.000 0.244 364 N C 1.016 176.625 175.510 0.165 0.000 1.216 364 N CA 0.444 53.585 53.050 0.151 0.000 0.879 364 N CB 0.891 39.534 38.487 0.260 0.000 1.167 364 N HN 0.160 nan 8.380 nan 0.000 0.515 365 T N -1.929 112.686 114.554 0.103 0.000 2.788 365 T HA -0.104 4.246 4.350 0.000 0.000 0.268 365 T C 1.977 176.732 174.700 0.092 0.000 1.044 365 T CA 1.466 63.621 62.100 0.092 0.000 1.139 365 T CB -0.429 68.472 68.868 0.056 0.000 0.867 365 T HN 0.203 nan 8.240 nan 0.000 0.454 366 G N 0.173 109.013 108.800 0.067 0.000 2.920 366 G HA2 0.125 4.085 3.960 0.000 0.000 0.208 366 G HA3 0.125 4.085 3.960 0.000 0.000 0.208 366 G C 1.524 176.443 174.900 0.032 0.000 1.159 366 G CA -0.129 44.996 45.100 0.043 0.000 0.784 366 G HN 0.492 nan 8.290 nan 0.000 0.535 367 K N -0.730 119.711 120.400 0.068 0.000 2.354 367 K HA 0.256 4.576 4.320 0.000 0.000 0.194 367 K C -0.479 176.082 176.600 -0.066 0.000 1.038 367 K CA -0.072 56.183 56.287 -0.053 0.000 1.052 367 K CB 0.510 32.965 32.500 -0.075 0.000 0.861 367 K HN 0.298 nan 8.250 nan 0.000 0.535 368 F N -0.331 119.685 119.950 0.110 0.000 2.579 368 F HA 0.307 4.834 4.527 0.000 0.000 0.324 368 F C 0.089 175.932 175.800 0.071 0.000 1.058 368 F CA -0.864 57.221 58.000 0.140 0.000 0.944 368 F CB 2.249 41.358 39.000 0.183 0.000 1.245 368 F HN -0.362 nan 8.300 nan 0.000 0.477 369 S N 2.198 118.061 115.700 0.272 0.000 2.557 369 S HA 0.668 5.138 4.470 0.000 0.000 0.291 369 S C -1.043 173.579 174.600 0.037 0.000 1.116 369 S CA -0.539 57.729 58.200 0.114 0.000 0.992 369 S CB 0.856 64.098 63.200 0.071 0.000 1.028 369 S HN 0.402 nan 8.310 nan 0.000 0.484 370 I N 5.082 125.617 120.570 -0.059 0.000 2.362 370 I HA 0.494 4.664 4.170 0.000 0.000 0.289 370 I C -0.710 175.308 176.117 -0.164 0.000 0.994 370 I CA -0.521 60.644 61.300 -0.226 0.000 1.158 370 I CB 1.343 39.159 38.000 -0.306 0.000 1.315 370 I HN 0.453 nan 8.210 nan 0.000 0.451 371 I N 6.011 126.481 120.570 -0.167 0.000 2.436 371 I HA 0.381 4.551 4.170 0.000 0.000 0.289 371 I C -0.274 175.781 176.117 -0.103 0.000 1.010 371 I CA -0.619 60.626 61.300 -0.092 0.000 1.098 371 I CB 1.927 39.901 38.000 -0.043 0.000 1.266 371 I HN 0.558 nan 8.210 nan 0.000 0.434 372 E N 4.160 124.317 120.200 -0.072 0.000 2.212 372 E HA 0.671 5.021 4.350 0.000 0.000 0.270 372 E C -0.777 175.811 176.600 -0.020 0.000 0.956 372 E CA -0.659 55.710 56.400 -0.052 0.000 0.825 372 E CB 2.422 32.091 29.700 -0.051 0.000 1.167 372 E HN 0.646 nan 8.360 nan 0.000 0.400 373 S N 1.835 117.534 115.700 -0.002 0.000 2.556 373 S HA 0.182 4.652 4.470 0.000 0.000 0.280 373 S C -1.800 172.811 174.600 0.018 0.000 1.141 373 S CA -1.096 57.109 58.200 0.009 0.000 0.883 373 S CB 1.411 64.618 63.200 0.012 0.000 1.103 373 S HN 0.374 nan 8.310 nan 0.000 0.453 374 Q N 2.272 122.084 119.800 0.020 0.000 2.309 374 Q HA 0.602 4.942 4.340 0.000 0.000 0.270 374 Q C -0.661 175.355 176.000 0.026 0.000 1.023 374 Q CA -0.587 55.230 55.803 0.023 0.000 0.758 374 Q CB 1.405 30.156 28.738 0.021 0.000 1.247 374 Q HN 0.910 nan 8.270 nan 0.000 0.455 375 T N -0.002 114.570 114.554 0.030 0.000 2.906 375 T HA 0.652 5.002 4.350 0.000 0.000 0.295 375 T C -0.962 173.761 174.700 0.038 0.000 1.061 375 T CA -0.908 61.212 62.100 0.033 0.000 1.000 375 T CB 2.391 71.280 68.868 0.035 0.000 1.103 375 T HN 0.648 nan 8.240 nan 0.000 0.486 376 R N 2.161 122.683 120.500 0.038 0.000 2.295 376 R HA 0.492 4.832 4.340 0.000 0.000 0.324 376 R C -1.385 174.936 176.300 0.035 0.000 0.968 376 R CA -0.499 55.628 56.100 0.044 0.000 0.837 376 R CB 0.542 30.863 30.300 0.034 0.000 1.133 376 R HN 0.609 nan 8.270 nan 0.000 0.450 377 D N 2.623 123.044 120.400 0.035 0.000 2.280 377 D HA 0.235 4.875 4.640 0.000 0.000 0.236 377 D C -0.885 175.402 176.300 -0.021 0.000 1.082 377 D CA -0.068 53.946 54.000 0.022 0.000 0.834 377 D CB 1.945 42.763 40.800 0.029 0.000 1.100 377 D HN 0.470 nan 8.370 nan 0.000 0.486 378 S N 0.482 116.146 115.700 -0.059 0.000 2.482 378 S HA 0.568 5.038 4.470 0.000 0.000 0.303 378 S C -0.146 174.218 174.600 -0.393 0.000 1.091 378 S CA -0.937 57.113 58.200 -0.250 0.000 1.057 378 S CB 1.820 64.852 63.200 -0.281 0.000 1.031 378 S HN 0.146 nan 8.310 nan 0.000 0.485 379 V N 3.656 123.327 119.914 -0.404 0.000 2.311 379 V HA 0.316 4.436 4.120 0.000 0.000 0.275 379 V C -1.370 174.552 176.094 -0.285 0.000 1.022 379 V CA -0.567 61.597 62.300 -0.227 0.000 0.830 379 V CB -0.415 31.364 31.823 -0.073 0.000 1.012 379 V HN 0.852 nan 8.190 nan 0.000 0.452 380 Y N 3.777 124.130 120.300 0.089 0.000 2.353 380 Y HA 0.522 5.072 4.550 0.000 0.000 0.340 380 Y C 0.621 176.567 175.900 0.076 0.000 0.972 380 Y CA -0.579 57.563 58.100 0.070 0.000 1.157 380 Y CB 0.925 39.358 38.460 -0.046 0.000 1.157 380 Y HN 0.483 nan 8.280 nan 0.000 0.495 381 R N 2.527 123.169 120.500 0.236 0.000 2.390 381 R HA 0.329 4.669 4.340 0.000 0.000 0.291 381 R C 0.596 176.956 176.300 0.101 0.000 1.070 381 R CA -0.110 56.047 56.100 0.096 0.000 1.014 381 R CB 0.947 31.293 30.300 0.078 0.000 1.007 381 R HN 0.767 nan 8.270 nan 0.000 0.466 382 V N 2.340 122.261 119.914 0.010 0.000 2.484 382 V HA 0.367 4.487 4.120 0.000 0.000 0.236 382 V C 1.088 177.199 176.094 0.028 0.000 1.062 382 V CA 0.816 63.164 62.300 0.080 0.000 1.081 382 V CB -1.096 30.755 31.823 0.047 0.000 0.751 382 V HN 0.735 nan 8.190 nan 0.000 0.484 390 R N -0.023 120.241 120.500 -0.394 0.000 2.732 390 R HA 0.742 5.082 4.340 0.000 0.000 0.278 390 R C -0.827 175.169 176.300 -0.508 0.000 0.976 390 R CA -0.603 55.283 56.100 -0.357 0.000 0.963 390 R CB 1.167 31.377 30.300 -0.151 0.000 1.150 390 R HN 0.305 nan 8.270 nan 0.000 0.478 391 F N 2.743 122.681 119.950 -0.020 0.000 2.375 391 F HA 0.360 4.887 4.527 0.000 0.000 0.361 391 F C -0.061 175.710 175.800 -0.049 0.000 1.117 391 F CA -0.802 57.189 58.000 -0.015 0.000 1.037 391 F CB 0.932 39.930 39.000 -0.003 0.000 1.192 391 F HN 0.047 nan 8.300 nan 0.000 0.452 392 L N 4.063 125.340 121.223 0.091 0.000 2.292 392 L HA 0.550 4.890 4.340 0.000 0.000 0.284 392 L C 0.122 177.101 176.870 0.181 0.000 1.065 392 L CA -0.724 54.101 54.840 -0.026 0.000 0.806 392 L CB 1.439 43.331 42.059 -0.278 0.000 1.175 392 L HN 0.599 nan 8.230 nan 0.000 0.431 393 R N 4.215 124.811 120.500 0.160 0.000 2.288 393 R HA 0.489 4.829 4.340 0.000 0.000 0.326 393 R C -0.941 175.604 176.300 0.409 0.000 0.959 393 R CA -0.487 55.746 56.100 0.222 0.000 0.834 393 R CB 1.274 31.634 30.300 0.100 0.000 1.157 393 R HN 0.686 nan 8.270 nan 0.000 0.470 394 M N 3.383 123.232 119.600 0.416 0.000 2.300 394 M HA 0.241 4.721 4.480 0.000 0.000 0.348 394 M C -0.680 175.695 176.300 0.126 0.000 1.151 394 M CA -0.287 55.170 55.300 0.261 0.000 1.046 394 M CB 1.703 34.261 32.600 -0.071 0.000 1.647 394 M HN 0.667 nan 8.290 nan 0.000 0.451 395 S N 3.167 118.925 115.700 0.096 0.000 2.601 395 S HA 0.455 4.925 4.470 0.000 0.000 0.312 395 S C -0.719 173.903 174.600 0.036 0.000 1.107 395 S CA -0.682 57.555 58.200 0.062 0.000 1.129 395 S CB 0.760 64.005 63.200 0.075 0.000 0.982 395 S HN 0.705 nan 8.310 nan 0.000 0.469 396 T N 3.960 118.529 114.554 0.026 0.000 2.780 396 T HA 0.363 4.713 4.350 0.000 0.000 0.294 396 T C 0.052 174.764 174.700 0.020 0.000 0.949 396 T CA -0.420 61.689 62.100 0.016 0.000 1.074 396 T CB 0.532 69.410 68.868 0.015 0.000 0.910 396 T HN 0.863 nan 8.240 nan 0.000 0.501 397 D N 1.842 122.254 120.400 0.019 0.000 2.348 397 D HA 0.267 4.907 4.640 0.000 0.000 0.249 397 D C 0.924 177.234 176.300 0.016 0.000 1.110 397 D CA -0.743 53.269 54.000 0.020 0.000 0.967 397 D CB 0.725 41.537 40.800 0.021 0.000 1.139 397 D HN 0.226 nan 8.370 nan 0.000 0.466 398 I N 0.012 120.592 120.570 0.018 0.000 2.286 398 I HA -0.098 4.072 4.170 0.000 0.000 0.245 398 I C 2.104 178.228 176.117 0.012 0.000 1.104 398 I CA 1.098 62.407 61.300 0.015 0.000 1.397 398 I CB -0.319 37.693 38.000 0.021 0.000 1.072 398 I HN 0.471 nan 8.210 nan 0.000 0.417 399 K N 1.023 121.431 120.400 0.012 0.000 2.589 399 K HA 0.014 4.334 4.320 0.000 0.000 0.192 399 K C -0.724 175.880 176.600 0.008 0.000 1.029 399 K CA 0.806 57.099 56.287 0.010 0.000 1.031 399 K CB -0.403 32.103 32.500 0.010 0.000 0.821 399 K HN 0.377 nan 8.250 nan 0.000 0.502 400 T N -3.869 110.689 114.554 0.008 0.000 3.865 400 T HA 0.111 4.461 4.350 0.000 0.000 0.190 400 T C 0.605 175.309 174.700 0.006 0.000 0.531 400 T CA -0.492 61.612 62.100 0.007 0.000 0.884 400 T CB -0.290 68.582 68.868 0.007 0.000 1.352 400 T HN 0.047 nan 8.240 nan 0.000 0.506 401 G N 2.035 110.838 108.800 0.004 0.000 4.021 401 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 401 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 401 G C 0.828 175.728 174.900 0.000 0.000 1.068 401 G CA 0.363 45.464 45.100 0.002 0.000 0.632 401 G HN 0.777 nan 8.290 nan 0.000 0.740 402 R N -0.531 119.971 120.500 0.003 0.000 2.500 402 R HA -0.003 4.337 4.340 0.000 0.000 0.281 402 R C 0.143 176.444 176.300 0.002 0.000 0.953 402 R CA 0.183 56.285 56.100 0.003 0.000 1.108 402 R CB 0.539 30.844 30.300 0.009 0.000 0.901 402 R HN 0.030 nan 8.270 nan 0.000 0.410 403 V N 4.380 124.291 119.914 -0.005 0.000 2.525 403 V HA 0.032 4.152 4.120 0.000 0.000 0.326 403 V C 1.848 177.947 176.094 0.009 0.000 1.477 403 V CA 0.468 62.759 62.300 -0.016 0.000 1.579 403 V CB 0.409 32.196 31.823 -0.059 0.000 1.489 403 V HN 1.064 nan 8.190 nan 0.000 0.541 404 G N 1.674 110.489 108.800 0.026 0.000 2.845 404 G HA2 -0.257 3.703 3.960 0.000 0.000 0.224 404 G HA3 -0.257 3.703 3.960 0.000 0.000 0.224 404 G C 0.631 175.571 174.900 0.066 0.000 1.073 404 G CA 1.210 46.336 45.100 0.043 0.000 0.713 404 G HN 0.636 nan 8.290 nan 0.000 0.625 405 Q N -1.975 117.880 119.800 0.092 0.000 2.403 405 Q HA 0.492 4.832 4.340 0.000 0.000 0.267 405 Q C -2.387 173.754 176.000 0.235 0.000 0.991 405 Q CA -0.994 54.885 55.803 0.126 0.000 0.906 405 Q CB 1.375 30.171 28.738 0.096 0.000 1.422 405 Q HN -0.001 nan 8.270 nan 0.000 0.400 406 F N 6.208 126.159 119.950 0.001 0.000 2.659 406 F HA 0.617 5.144 4.527 0.000 0.000 0.342 406 F C -1.500 174.277 175.800 -0.038 0.000 1.168 406 F CA -0.896 57.099 58.000 -0.008 0.000 1.003 406 F CB 0.737 39.735 39.000 -0.003 0.000 1.267 406 F HN 0.604 nan 8.300 nan 0.000 0.463 407 I N 1.152 121.684 120.570 -0.064 0.000 3.354 407 I HA 0.596 4.766 4.170 0.000 0.000 0.316 407 I C -1.442 174.548 176.117 -0.212 0.000 1.182 407 I CA -1.091 60.087 61.300 -0.204 0.000 0.942 407 I CB 2.384 40.318 38.000 -0.111 0.000 1.299 407 I HN 0.466 nan 8.210 nan 0.000 0.473 408 E N 2.451 122.525 120.200 -0.209 0.000 2.145 408 E HA 0.314 4.664 4.350 0.000 0.000 0.262 408 E C -1.296 175.222 176.600 -0.137 0.000 0.883 408 E CA -0.736 55.579 56.400 -0.142 0.000 0.748 408 E CB 1.569 31.178 29.700 -0.151 0.000 1.140 408 E HN 0.574 nan 8.360 nan 0.000 0.417 409 K N 3.930 124.263 120.400 -0.113 0.000 2.284 409 K HA 0.207 4.527 4.320 0.000 0.000 0.287 409 K C -0.782 175.654 176.600 -0.274 0.000 1.081 409 K CA -0.638 55.544 56.287 -0.174 0.000 0.910 409 K CB 0.446 32.848 32.500 -0.164 0.000 1.088 409 K HN 0.269 nan 8.250 nan 0.000 0.478 410 R N 3.372 123.714 120.500 -0.263 0.000 2.246 410 R HA 0.154 4.494 4.340 0.000 0.000 0.332 410 R C -0.676 175.451 176.300 -0.289 0.000 0.974 410 R CA -0.749 55.212 56.100 -0.232 0.000 0.837 410 R CB 0.489 30.729 30.300 -0.101 0.000 1.145 410 R HN 0.571 nan 8.270 nan 0.000 0.467 411 H N 3.340 122.433 119.070 0.037 0.000 3.440 411 H HA -0.018 4.538 4.556 0.000 0.000 0.232 411 H C 1.150 176.511 175.328 0.054 0.000 1.130 411 H CA 0.051 56.130 56.048 0.052 0.000 1.459 411 H CB 0.023 29.818 29.762 0.055 0.000 1.607 411 H HN 0.206 nan 8.280 nan 0.000 0.515 412 V N 2.097 122.076 119.914 0.107 0.000 2.407 412 V HA 0.056 4.176 4.120 0.000 0.000 0.245 412 V C 1.337 177.496 176.094 0.109 0.000 1.041 412 V CA 1.529 63.868 62.300 0.065 0.000 1.040 412 V CB -0.153 31.662 31.823 -0.013 0.000 0.671 412 V HN 0.856 nan 8.190 nan 0.000 0.455 413 A N -0.192 122.731 122.820 0.172 0.000 2.597 413 A HA 0.677 4.997 4.320 0.000 0.000 0.292 413 A C -1.321 176.558 177.584 0.491 0.000 1.057 413 A CA -0.606 51.601 52.037 0.283 0.000 0.674 413 A CB 1.322 20.430 19.000 0.181 0.000 1.278 413 A HN 0.336 nan 8.150 nan 0.000 0.416 414 Q N 0.891 121.009 119.800 0.530 0.000 2.359 414 Q HA 0.841 5.181 4.340 0.000 0.000 0.274 414 Q C -1.904 174.112 176.000 0.026 0.000 1.074 414 Q CA -0.804 55.213 55.803 0.357 0.000 0.810 414 Q CB 1.946 30.787 28.738 0.172 0.000 1.342 414 Q HN 0.646 nan 8.270 nan 0.000 0.427 415 L N 2.545 123.538 121.223 -0.383 0.000 2.362 415 L HA 0.564 4.904 4.340 0.000 0.000 0.271 415 L C -0.860 175.867 176.870 -0.237 0.000 1.002 415 L CA -0.987 53.544 54.840 -0.516 0.000 0.818 415 L CB 1.983 43.590 42.059 -0.754 0.000 1.298 415 L HN 0.583 nan 8.230 nan 0.000 0.420 416 L N 3.942 125.096 121.223 -0.115 0.000 2.272 416 L HA 0.424 4.764 4.340 0.000 0.000 0.289 416 L C -0.958 175.921 176.870 0.015 0.000 1.032 416 L CA -0.596 54.235 54.840 -0.015 0.000 0.810 416 L CB 1.497 43.617 42.059 0.101 0.000 1.205 416 L HN 0.346 nan 8.230 nan 0.000 0.422 417 L N 4.583 125.791 121.223 -0.025 0.000 2.313 417 L HA 0.287 4.627 4.340 0.000 0.000 0.273 417 L C -0.400 176.489 176.870 0.032 0.000 1.028 417 L CA -0.299 54.538 54.840 -0.004 0.000 0.871 417 L CB 0.398 42.410 42.059 -0.078 0.000 1.242 417 L HN 0.306 nan 8.230 nan 0.000 0.434 418 Y N 2.564 122.844 120.300 -0.033 0.000 2.650 418 Y HA 0.156 4.706 4.550 -0.000 0.000 0.331 418 Y C 0.317 176.182 175.900 -0.057 0.000 1.165 418 Y CA 0.032 58.068 58.100 -0.107 0.000 1.473 418 Y CB 0.585 38.993 38.460 -0.088 0.000 1.224 418 Y HN 0.588 nan 8.280 nan 0.000 0.533 419 S N 8.870 124.255 115.700 -0.525 0.000 2.062 419 S HA 0.201 4.671 4.470 0.000 0.000 0.163 419 S C -2.205 172.077 174.600 -0.530 0.000 1.612 419 S CA -0.879 57.078 58.200 -0.404 0.000 1.251 419 S CB 0.602 63.697 63.200 -0.175 0.000 1.174 419 S HN 0.604 nan 8.310 nan 0.000 0.428 420 P HA 0.045 nan 4.420 nan 0.000 0.244 420 P C 0.345 177.504 177.300 -0.235 0.000 1.211 420 P CA 0.525 63.268 63.100 -0.595 0.000 0.760 420 P CB -0.072 31.369 31.700 -0.431 0.000 0.961 421 K N -1.037 119.250 120.400 -0.189 0.000 2.358 421 K HA 0.155 4.475 4.320 0.000 0.000 0.197 421 K C 0.420 176.978 176.600 -0.069 0.000 1.025 421 K CA 0.060 56.289 56.287 -0.097 0.000 1.104 421 K CB 0.626 33.083 32.500 -0.071 0.000 0.855 421 K HN 0.215 nan 8.250 nan 0.000 0.531 422 D N -0.584 119.749 120.400 -0.113 0.000 2.533 422 D HA 0.095 4.735 4.640 0.000 0.000 0.247 422 D C 0.561 176.767 176.300 -0.157 0.000 1.056 422 D CA -0.194 53.758 54.000 -0.081 0.000 1.054 422 D CB 1.966 42.744 40.800 -0.037 0.000 1.400 422 D HN -0.121 nan 8.370 nan 0.000 0.533 423 S N -0.986 114.589 115.700 -0.209 0.000 2.470 423 S HA -0.001 4.469 4.470 0.000 0.000 0.225 423 S C 0.425 174.641 174.600 -0.640 0.000 1.006 423 S CA 0.533 58.451 58.200 -0.469 0.000 0.934 423 S CB -0.061 62.763 63.200 -0.626 0.000 0.778 423 S HN 0.434 nan 8.310 nan 0.000 0.517 424 Y N 1.271 121.562 120.300 -0.014 0.000 2.485 424 Y HA 0.536 5.086 4.550 -0.000 0.000 0.345 424 Y C 0.064 175.988 175.900 0.040 0.000 0.998 424 Y CA -1.267 56.857 58.100 0.041 0.000 1.059 424 Y CB 1.334 39.882 38.460 0.146 0.000 1.234 424 Y HN 0.015 nan 8.280 nan 0.000 0.461 425 D N 0.982 121.495 120.400 0.190 0.000 2.478 425 D HA 0.552 5.192 4.640 0.000 0.000 0.263 425 D C -0.856 175.444 176.300 -0.001 0.000 1.153 425 D CA -0.122 53.906 54.000 0.046 0.000 1.038 425 D CB 1.982 42.790 40.800 0.013 0.000 1.120 425 D HN 0.314 nan 8.370 nan 0.000 0.564 426 V N -2.120 117.725 119.914 -0.116 0.000 2.962 426 V HA 0.564 4.684 4.120 0.000 0.000 0.313 426 V C -0.540 175.438 176.094 -0.194 0.000 1.099 426 V CA -0.988 61.134 62.300 -0.296 0.000 0.971 426 V CB 2.112 33.586 31.823 -0.582 0.000 1.028 426 V HN 0.391 nan 8.190 nan 0.000 0.430 427 K N 2.599 122.884 120.400 -0.193 0.000 2.206 427 K HA 0.676 4.996 4.320 0.000 0.000 0.264 427 K C -1.074 175.458 176.600 -0.112 0.000 0.967 427 K CA -0.763 55.453 56.287 -0.118 0.000 0.844 427 K CB 1.488 33.957 32.500 -0.053 0.000 1.099 427 K HN 0.813 nan 8.250 nan 0.000 0.441 428 I N 3.139 123.654 120.570 -0.091 0.000 2.315 428 I HA 0.151 4.321 4.170 0.000 0.000 0.291 428 I C -0.306 175.917 176.117 0.175 0.000 1.006 428 I CA -0.470 60.850 61.300 0.034 0.000 1.265 428 I CB 1.686 39.679 38.000 -0.012 0.000 1.387 428 I HN 0.505 nan 8.210 nan 0.000 0.475 429 S N 7.069 122.924 115.700 0.258 0.000 2.472 429 S HA 0.569 5.039 4.470 0.000 0.000 0.303 429 S C -0.472 174.317 174.600 0.315 0.000 1.099 429 S CA -0.565 57.817 58.200 0.304 0.000 1.077 429 S CB 1.841 65.173 63.200 0.221 0.000 1.031 429 S HN 0.466 nan 8.310 nan 0.000 0.487 430 L N 4.595 126.002 121.223 0.307 0.000 2.353 430 L HA 0.474 4.814 4.340 0.000 0.000 0.270 430 L C -0.885 176.039 176.870 0.090 0.000 1.003 430 L CA -0.464 54.451 54.840 0.125 0.000 0.862 430 L CB 0.412 42.433 42.059 -0.064 0.000 1.221 430 L HN 0.570 nan 8.230 nan 0.000 0.430 431 N N 5.083 123.830 118.700 0.078 0.000 2.476 431 N HA 0.580 5.320 4.740 0.000 0.000 0.276 431 N C -1.038 174.467 175.510 -0.009 0.000 1.204 431 N CA -0.477 52.590 53.050 0.028 0.000 0.974 431 N CB 2.283 40.785 38.487 0.025 0.000 1.204 431 N HN 0.436 nan 8.380 nan 0.000 0.543 432 L N 0.856 122.052 121.223 -0.046 0.000 2.381 432 L HA 0.345 4.685 4.340 0.000 0.000 0.274 432 L C -0.316 176.516 176.870 -0.063 0.000 0.988 432 L CA -0.484 54.344 54.840 -0.020 0.000 0.824 432 L CB 1.756 43.798 42.059 -0.027 0.000 1.263 432 L HN 0.368 nan 8.230 nan 0.000 0.410 433 E N 5.466 125.646 120.200 -0.034 0.000 2.121 433 E HA 0.357 4.707 4.350 0.000 0.000 0.255 433 E C -1.077 175.337 176.600 -0.310 0.000 0.906 433 E CA -0.385 55.952 56.400 -0.104 0.000 0.745 433 E CB 1.310 30.994 29.700 -0.025 0.000 1.155 433 E HN 0.421 nan 8.360 nan 0.000 0.424 434 L N 4.609 125.628 121.223 -0.340 0.000 2.281 434 L HA 0.313 4.653 4.340 0.000 0.000 0.285 434 L C -2.157 174.423 176.870 -0.484 0.000 1.074 434 L CA -2.172 52.324 54.840 -0.574 0.000 0.817 434 L CB 0.231 42.062 42.059 -0.380 0.000 1.168 434 L HN 0.154 nan 8.230 nan 0.000 0.434 435 P HA -0.009 nan 4.420 nan 0.000 0.266 435 P C -0.422 176.710 177.300 -0.281 0.000 1.195 435 P CA -0.154 62.750 63.100 -0.327 0.000 0.768 435 P CB 0.589 32.145 31.700 -0.241 0.000 0.838 436 V N 5.901 125.651 119.914 -0.274 0.000 2.583 436 V HA 0.202 4.322 4.120 0.000 0.000 0.287 436 V C -1.184 174.821 176.094 -0.148 0.000 1.051 436 V CA -1.067 61.050 62.300 -0.304 0.000 1.010 436 V CB 0.358 31.822 31.823 -0.599 0.000 0.988 436 V HN 0.673 nan 8.190 nan 0.000 0.478 437 P HA 0.250 nan 4.420 nan 0.000 0.277 437 P C 0.901 178.202 177.300 0.002 0.000 1.276 437 P CA 0.502 63.580 63.100 -0.036 0.000 0.788 437 P CB 0.282 31.963 31.700 -0.032 0.000 1.114 438 D N -0.607 119.804 120.400 0.019 0.000 6.734 438 D HA -0.337 4.303 4.640 0.000 0.000 0.249 438 D C 0.953 177.288 176.300 0.059 0.000 1.914 438 D CA 2.291 56.312 54.000 0.034 0.000 0.743 438 D CB -1.701 39.111 40.800 0.021 0.000 0.703 438 D HN 0.663 nan 8.370 nan 0.000 0.928 439 N N 2.211 120.949 118.700 0.064 0.000 2.206 439 N HA 0.311 5.051 4.740 0.000 0.000 0.283 439 N C -0.480 175.162 175.510 0.220 0.000 1.385 439 N CA 1.279 54.399 53.050 0.117 0.000 1.002 439 N CB -1.241 37.330 38.487 0.141 0.000 1.423 439 N HN 0.837 nan 8.380 nan 0.000 0.488 440 D N 3.583 124.080 120.400 0.163 0.000 2.414 440 D HA 0.094 4.734 4.640 0.000 0.000 0.242 440 D C -1.260 175.193 176.300 0.255 0.000 1.129 440 D CA -1.088 53.022 54.000 0.182 0.000 0.885 440 D CB 0.234 41.080 40.800 0.076 0.000 1.198 440 D HN 0.321 nan 8.370 nan 0.000 0.437 441 P HA -0.109 nan 4.420 nan 0.000 0.213 441 P C -1.221 176.010 177.300 -0.115 0.000 1.170 441 P CA 1.923 64.945 63.100 -0.131 0.000 0.898 441 P CB -0.873 30.622 31.700 -0.342 0.000 0.787 442 P HA -0.182 nan 4.420 nan 0.000 0.214 442 P C 1.326 178.575 177.300 -0.085 0.000 1.163 442 P CA 1.738 64.791 63.100 -0.079 0.000 0.889 442 P CB -0.345 31.328 31.700 -0.045 0.000 0.790 443 E N -1.066 119.094 120.200 -0.068 0.000 2.516 443 E HA -0.082 4.268 4.350 0.000 0.000 0.199 443 E C 1.915 178.410 176.600 -0.174 0.000 1.069 443 E CA 0.599 56.943 56.400 -0.093 0.000 0.876 443 E CB -0.096 29.568 29.700 -0.059 0.000 0.843 443 E HN 0.244 nan 8.360 nan 0.000 0.530 444 K N -1.744 118.477 120.400 -0.297 0.000 2.585 444 K HA 0.074 4.394 4.320 0.000 0.000 0.210 444 K C 0.594 176.799 176.600 -0.659 0.000 1.504 444 K CA 0.058 56.019 56.287 -0.543 0.000 1.029 444 K CB 0.438 32.465 32.500 -0.788 0.000 1.332 444 K HN 0.055 nan 8.250 nan 0.000 0.569 445 Y N 0.539 120.691 120.300 -0.248 0.000 2.535 445 Y HA 0.287 4.837 4.550 -0.000 0.000 0.266 445 Y C 0.984 176.616 175.900 -0.446 0.000 1.088 445 Y CA -0.148 57.657 58.100 -0.492 0.000 1.285 445 Y CB 0.686 38.572 38.460 -0.956 0.000 1.166 445 Y HN -0.238 nan 8.280 nan 0.000 0.525 446 K N 1.001 121.293 120.400 -0.179 0.000 2.706 446 K HA 0.045 4.365 4.320 0.000 0.000 0.217 446 K C 0.655 177.233 176.600 -0.036 0.000 1.019 446 K CA 0.790 57.025 56.287 -0.087 0.000 1.181 446 K CB -0.173 32.280 32.500 -0.080 0.000 0.940 446 K HN 0.333 nan 8.250 nan 0.000 0.491 447 S N -1.948 113.734 115.700 -0.030 0.000 2.648 447 S HA 0.153 4.623 4.470 0.000 0.000 0.270 447 S C 0.505 175.122 174.600 0.028 0.000 1.080 447 S CA -0.585 57.608 58.200 -0.011 0.000 1.159 447 S CB 0.628 63.803 63.200 -0.042 0.000 1.091 447 S HN 0.006 nan 8.310 nan 0.000 0.605 448 Q N 1.480 121.324 119.800 0.073 0.000 2.378 448 Q HA 0.577 4.917 4.340 0.000 0.000 0.276 448 Q C -0.982 175.151 176.000 0.221 0.000 1.083 448 Q CA -0.433 55.447 55.803 0.128 0.000 0.856 448 Q CB 1.983 30.791 28.738 0.117 0.000 1.383 448 Q HN 0.257 nan 8.270 nan 0.000 0.458 449 S N 2.644 118.447 115.700 0.172 0.000 2.416 449 S HA 0.280 4.750 4.470 0.000 0.000 0.302 449 S C -2.132 172.547 174.600 0.131 0.000 1.120 449 S CA -0.807 57.476 58.200 0.137 0.000 1.067 449 S CB -0.138 63.111 63.200 0.083 0.000 1.057 449 S HN 0.263 nan 8.310 nan 0.000 0.518 450 P HA 0.015 nan 4.420 nan 0.000 0.267 450 P C 0.837 178.116 177.300 -0.036 0.000 1.195 450 P CA -0.193 62.832 63.100 -0.126 0.000 0.773 450 P CB 0.320 31.860 31.700 -0.267 0.000 0.837 451 I N -1.183 119.373 120.570 -0.023 0.000 3.783 451 I HA 0.233 4.403 4.170 0.000 0.000 0.310 451 I C 0.284 176.395 176.117 -0.009 0.000 1.274 451 I CA 0.320 61.632 61.300 0.020 0.000 1.294 451 I CB 0.033 38.084 38.000 0.084 0.000 1.051 451 I HN 0.211 nan 8.210 nan 0.000 0.435 452 S N 0.069 115.741 115.700 -0.047 0.000 2.535 452 S HA 0.666 5.136 4.470 0.000 0.000 0.272 452 S C -1.088 173.478 174.600 -0.057 0.000 1.149 452 S CA -0.542 57.633 58.200 -0.040 0.000 0.888 452 S CB 1.569 64.738 63.200 -0.052 0.000 1.110 452 S HN 0.423 nan 8.310 nan 0.000 0.463 453 E N 1.637 121.836 120.200 -0.001 0.000 2.308 453 E HA 0.627 4.977 4.350 0.000 0.000 0.275 453 E C -1.376 175.316 176.600 0.153 0.000 0.890 453 E CA -0.695 55.721 56.400 0.026 0.000 0.754 453 E CB 1.705 31.394 29.700 -0.018 0.000 1.207 453 E HN 0.689 nan 8.360 nan 0.000 0.426 454 R N 2.339 122.920 120.500 0.135 0.000 2.510 454 R HA 0.325 4.665 4.340 0.000 0.000 0.294 454 R C -1.364 174.988 176.300 0.087 0.000 1.056 454 R CA -0.537 55.611 56.100 0.080 0.000 0.918 454 R CB 2.207 32.515 30.300 0.014 0.000 1.187 454 R HN 0.500 nan 8.270 nan 0.000 0.437 455 T N 3.613 118.199 114.554 0.053 0.000 2.817 455 T HA 0.295 4.645 4.350 0.000 0.000 0.293 455 T C -0.320 174.372 174.700 -0.012 0.000 0.964 455 T CA -0.300 61.835 62.100 0.059 0.000 1.085 455 T CB 0.867 69.801 68.868 0.110 0.000 0.921 455 T HN 0.271 nan 8.240 nan 0.000 0.502 456 K N 2.707 123.114 120.400 0.010 0.000 2.535 456 K HA 0.256 4.576 4.320 0.000 0.000 0.253 456 K C -1.028 175.581 176.600 0.015 0.000 0.953 456 K CA -0.809 55.480 56.287 0.004 0.000 0.863 456 K CB 1.375 33.887 32.500 0.021 0.000 1.111 456 K HN 0.442 nan 8.250 nan 0.000 0.431 457 D N 3.689 124.095 120.400 0.009 0.000 2.479 457 D HA 0.059 4.699 4.640 0.000 0.000 0.218 457 D C -0.423 175.911 176.300 0.057 0.000 1.131 457 D CA -0.359 53.657 54.000 0.028 0.000 0.916 457 D CB 0.406 41.217 40.800 0.018 0.000 1.022 457 D HN 0.363 nan 8.370 nan 0.000 0.515 458 R N 2.206 122.738 120.500 0.052 0.000 2.643 458 R HA 0.676 5.016 4.340 0.000 0.000 0.272 458 R C -1.333 174.995 176.300 0.046 0.000 0.995 458 R CA -0.772 55.367 56.100 0.066 0.000 1.032 458 R CB 1.236 31.570 30.300 0.058 0.000 1.126 458 R HN 0.146 nan 8.270 nan 0.000 0.505 459 V N 2.139 122.077 119.914 0.040 0.000 2.483 459 V HA 0.378 4.498 4.120 0.000 0.000 0.297 459 V C -0.904 175.183 176.094 -0.011 0.000 1.027 459 V CA -0.715 61.575 62.300 -0.016 0.000 0.855 459 V CB 1.847 33.672 31.823 0.003 0.000 0.995 459 V HN 0.829 nan 8.190 nan 0.000 0.424 460 S N 3.658 119.296 115.700 -0.104 0.000 2.482 460 S HA 0.765 5.236 4.470 0.000 0.000 0.303 460 S C -1.365 173.129 174.600 -0.176 0.000 1.091 460 S CA -0.490 57.693 58.200 -0.028 0.000 1.057 460 S CB 1.311 64.519 63.200 0.013 0.000 1.031 460 S HN 0.566 nan 8.310 nan 0.000 0.485 461 Y N 1.670 122.014 120.300 0.072 0.000 2.376 461 Y HA 0.486 5.036 4.550 -0.000 0.000 0.326 461 Y C -0.060 175.973 175.900 0.221 0.000 0.970 461 Y CA -0.632 57.544 58.100 0.125 0.000 1.248 461 Y CB 0.551 39.055 38.460 0.073 0.000 1.117 461 Y HN 0.501 nan 8.280 nan 0.000 0.476 462 I N 4.158 124.901 120.570 0.289 0.000 2.365 462 I HA 0.187 4.357 4.170 0.000 0.000 0.291 462 I C -0.073 176.212 176.117 0.280 0.000 1.004 462 I CA -0.315 61.125 61.300 0.234 0.000 1.311 462 I CB 0.806 38.879 38.000 0.121 0.000 1.401 462 I HN 0.604 nan 8.210 nan 0.000 0.491 463 H N 7.307 126.416 119.070 0.065 0.000 2.761 463 H HA 0.198 4.754 4.556 0.000 0.000 0.263 463 H C 0.181 175.442 175.328 -0.111 0.000 1.292 463 H CA -0.260 55.686 56.048 -0.170 0.000 1.540 463 H CB 0.746 30.240 29.762 -0.447 0.000 1.569 463 H HN 0.717 nan 8.280 nan 0.000 0.510 464 N N 2.244 120.767 118.700 -0.294 0.000 2.091 464 N HA -0.165 4.575 4.740 0.000 0.000 0.193 464 N C 0.219 175.565 175.510 -0.274 0.000 1.021 464 N CA 1.474 54.382 53.050 -0.236 0.000 0.862 464 N CB 0.281 38.653 38.487 -0.191 0.000 1.018 464 N HN 0.635 nan 8.380 nan 0.000 0.429 465 D N -0.811 119.252 120.400 -0.562 0.000 2.336 465 D HA 0.001 4.641 4.640 0.000 0.000 0.229 465 D C 1.029 177.275 176.300 -0.089 0.000 1.061 465 D CA 0.363 54.176 54.000 -0.313 0.000 0.875 465 D CB 0.088 40.691 40.800 -0.328 0.000 0.904 465 D HN 0.336 nan 8.370 nan 0.000 0.525 466 S N -1.591 114.144 115.700 0.059 0.000 2.780 466 S HA 0.091 4.561 4.470 0.000 0.000 0.248 466 S C 0.837 175.517 174.600 0.133 0.000 1.036 466 S CA -0.429 57.883 58.200 0.187 0.000 1.061 466 S CB -0.380 62.993 63.200 0.288 0.000 1.037 466 S HN 0.175 nan 8.310 nan 0.000 0.584 467 C N 1.762 121.109 119.300 0.077 0.000 4.350 467 C HA -0.111 4.349 4.460 0.000 0.000 0.302 467 C C 0.598 175.649 174.990 0.101 0.000 1.390 467 C CA 0.826 59.876 59.018 0.054 0.000 2.016 467 C CB -3.091 24.671 27.740 0.036 0.000 1.271 467 C HN 0.774 nan 8.230 nan 0.000 0.760 468 T N -0.556 114.089 114.554 0.151 0.000 2.916 468 T HA 0.677 5.027 4.350 0.000 0.000 0.292 468 T C -0.287 174.526 174.700 0.188 0.000 1.055 468 T CA -0.672 61.538 62.100 0.183 0.000 1.009 468 T CB 2.185 71.184 68.868 0.218 0.000 1.118 468 T HN 0.562 nan 8.240 nan 0.000 0.497 469 R N 1.535 122.149 120.500 0.191 0.000 2.599 469 R HA 0.686 5.026 4.340 0.000 0.000 0.295 469 R C -1.513 174.916 176.300 0.215 0.000 0.963 469 R CA -0.640 55.579 56.100 0.198 0.000 0.883 469 R CB 0.826 31.217 30.300 0.152 0.000 1.171 469 R HN 0.584 nan 8.270 nan 0.000 0.450 470 I N 3.728 124.446 120.570 0.246 0.000 2.362 470 I HA 0.250 4.420 4.170 0.000 0.000 0.289 470 I C -0.826 175.417 176.117 0.210 0.000 0.994 470 I CA -0.693 60.737 61.300 0.215 0.000 1.158 470 I CB 1.833 39.943 38.000 0.184 0.000 1.315 470 I HN 0.486 nan 8.210 nan 0.000 0.451 471 D N 7.542 128.041 120.400 0.165 0.000 2.256 471 D HA 0.533 5.173 4.640 0.000 0.000 0.240 471 D C -0.439 175.927 176.300 0.110 0.000 1.062 471 D CA -0.029 54.054 54.000 0.138 0.000 0.832 471 D CB 2.147 43.021 40.800 0.123 0.000 1.135 471 D HN 0.253 nan 8.370 nan 0.000 0.484 472 I N 1.993 122.616 120.570 0.089 0.000 2.382 472 I HA 0.265 4.435 4.170 0.000 0.000 0.285 472 I C -0.345 175.854 176.117 0.136 0.000 1.007 472 I CA -0.143 61.158 61.300 0.002 0.000 1.142 472 I CB 1.606 39.469 38.000 -0.228 0.000 1.289 472 I HN 0.092 nan 8.210 nan 0.000 0.453 473 T N 4.441 119.166 114.554 0.285 0.000 2.912 473 T HA 0.365 4.715 4.350 0.000 0.000 0.299 473 T C -0.570 174.246 174.700 0.193 0.000 1.052 473 T CA -0.931 61.326 62.100 0.263 0.000 0.996 473 T CB 2.054 71.000 68.868 0.131 0.000 1.070 473 T HN 0.297 nan 8.240 nan 0.000 0.465 474 K N 2.080 122.483 120.400 0.005 0.000 2.248 474 K HA 0.601 4.921 4.320 0.000 0.000 0.281 474 K C -0.600 175.881 176.600 -0.199 0.000 1.054 474 K CA -0.554 55.549 56.287 -0.307 0.000 0.903 474 K CB 0.824 33.166 32.500 -0.264 0.000 1.077 474 K HN 0.461 nan 8.250 nan 0.000 0.474 475 V N 2.360 122.142 119.914 -0.220 0.000 2.680 475 V HA 0.520 4.640 4.120 0.000 0.000 0.309 475 V C -1.289 174.693 176.094 -0.187 0.000 1.052 475 V CA -0.623 61.588 62.300 -0.149 0.000 0.908 475 V CB 1.951 33.724 31.823 -0.083 0.000 1.001 475 V HN 0.715 nan 8.190 nan 0.000 0.431 476 E N 3.977 124.053 120.200 -0.207 0.000 2.113 476 E HA 0.447 4.797 4.350 0.000 0.000 0.273 476 E C -0.559 175.835 176.600 -0.343 0.000 0.924 476 E CA -0.157 56.062 56.400 -0.301 0.000 0.764 476 E CB 0.998 30.456 29.700 -0.404 0.000 1.104 476 E HN 0.798 nan 8.360 nan 0.000 0.406 477 N N 4.561 123.123 118.700 -0.229 0.000 2.918 477 N HA 0.093 4.833 4.740 0.000 0.000 0.247 477 N C -0.234 175.214 175.510 -0.103 0.000 1.117 477 N CA -0.294 52.674 53.050 -0.135 0.000 1.005 477 N CB 0.362 38.803 38.487 -0.077 0.000 1.297 477 N HN 0.460 nan 8.380 nan 0.000 0.513 488 E N 2.272 122.429 120.200 -0.072 0.000 2.452 488 E HA 0.234 4.584 4.350 0.000 0.000 0.261 488 E C -0.415 176.132 176.600 -0.089 0.000 0.987 488 E CA 0.607 56.970 56.400 -0.061 0.000 0.926 488 E CB 0.585 30.260 29.700 -0.042 0.000 0.934 488 E HN 0.704 nan 8.360 nan 0.000 0.452 489 T N 2.907 117.419 114.554 -0.069 0.000 2.823 489 T HA 0.438 4.788 4.350 0.000 0.000 0.279 489 T C -0.307 174.352 174.700 -0.068 0.000 0.998 489 T CA -0.925 61.115 62.100 -0.099 0.000 0.994 489 T CB 1.585 70.411 68.868 -0.070 0.000 0.960 489 T HN 0.520 nan 8.240 nan 0.000 0.448 490 T N -0.449 114.022 114.554 -0.140 0.000 2.916 490 T HA 0.612 4.962 4.350 0.000 0.000 0.292 490 T C -1.191 173.330 174.700 -0.298 0.000 1.055 490 T CA -0.967 61.085 62.100 -0.080 0.000 1.009 490 T CB 1.086 69.924 68.868 -0.051 0.000 1.118 490 T HN 0.574 nan 8.240 nan 0.000 0.497 491 H N 0.473 119.445 119.070 -0.163 0.000 2.595 491 H HA 0.563 5.119 4.556 -0.000 0.000 0.313 491 H C -0.471 174.888 175.328 0.052 0.000 1.023 491 H CA -0.514 55.391 56.048 -0.239 0.000 1.218 491 H CB 0.914 30.410 29.762 -0.443 0.000 1.403 491 H HN 0.636 nan 8.280 nan 0.000 0.477 492 E N 2.213 122.548 120.200 0.225 0.000 2.199 492 E HA 0.530 4.880 4.350 0.000 0.000 0.269 492 E C -0.879 175.872 176.600 0.252 0.000 0.899 492 E CA -0.964 55.562 56.400 0.209 0.000 0.772 492 E CB 2.717 32.491 29.700 0.123 0.000 1.155 492 E HN 0.191 nan 8.360 nan 0.000 0.408 493 V N 2.949 122.976 119.914 0.188 0.000 2.443 493 V HA 0.305 4.425 4.120 0.000 0.000 0.293 493 V C -0.560 175.693 176.094 0.265 0.000 1.021 493 V CA -0.652 61.740 62.300 0.153 0.000 0.848 493 V CB 1.398 33.228 31.823 0.012 0.000 0.998 493 V HN 0.671 nan 8.190 nan 0.000 0.424 494 E N 4.243 124.567 120.200 0.206 0.000 2.256 494 E HA 0.618 4.968 4.350 0.000 0.000 0.268 494 E C -1.597 175.128 176.600 0.208 0.000 0.877 494 E CA -0.858 55.663 56.400 0.202 0.000 0.757 494 E CB 2.932 32.725 29.700 0.156 0.000 1.183 494 E HN 0.388 nan 8.360 nan 0.000 0.418 495 L N 2.428 123.786 121.223 0.224 0.000 2.313 495 L HA 0.332 4.672 4.340 0.000 0.000 0.283 495 L C -0.435 176.616 176.870 0.300 0.000 1.013 495 L CA -0.108 54.874 54.840 0.237 0.000 0.816 495 L CB 1.594 43.788 42.059 0.225 0.000 1.236 495 L HN 0.474 nan 8.230 nan 0.000 0.419 496 E N 3.323 123.686 120.200 0.273 0.000 2.176 496 E HA 0.399 4.749 4.350 0.000 0.000 0.267 496 E C -0.814 175.893 176.600 0.177 0.000 0.893 496 E CA -0.670 55.864 56.400 0.222 0.000 0.761 496 E CB 2.195 31.986 29.700 0.151 0.000 1.133 496 E HN 0.462 nan 8.360 nan 0.000 0.409 497 I N 3.170 123.755 120.570 0.025 0.000 2.638 497 I HA -0.020 4.150 4.170 0.000 0.000 0.286 497 I C 0.632 176.727 176.117 -0.036 0.000 1.088 497 I CA -0.012 61.227 61.300 -0.101 0.000 1.397 497 I CB 0.532 38.267 38.000 -0.443 0.000 1.414 497 I HN 0.485 nan 8.210 nan 0.000 0.566 498 N N 4.783 123.477 118.700 -0.011 0.000 2.429 498 N HA -0.058 4.682 4.740 0.000 0.000 0.271 498 N C 0.789 176.290 175.510 -0.015 0.000 1.272 498 N CA 0.194 53.246 53.050 0.002 0.000 0.921 498 N CB 0.888 39.380 38.487 0.009 0.000 1.128 498 N HN 0.660 nan 8.380 nan 0.000 0.481 499 T N 4.773 119.320 114.554 -0.012 0.000 2.624 499 T HA -0.127 4.223 4.350 0.000 0.000 0.268 499 T C -0.953 173.731 174.700 -0.026 0.000 1.041 499 T CA 1.457 63.541 62.100 -0.026 0.000 1.159 499 T CB -0.889 67.965 68.868 -0.024 0.000 0.863 499 T HN 0.623 nan 8.240 nan 0.000 0.434 500 P HA -0.104 nan 4.420 nan 0.000 0.216 500 P C 1.465 178.767 177.300 0.003 0.000 1.153 500 P CA 1.738 64.830 63.100 -0.013 0.000 0.858 500 P CB -0.274 31.419 31.700 -0.011 0.000 0.789 501 A N -0.567 122.256 122.820 0.006 0.000 1.898 501 A HA -0.141 4.179 4.320 0.000 0.000 0.216 501 A C 2.221 179.829 177.584 0.039 0.000 1.181 501 A CA 1.441 53.489 52.037 0.018 0.000 0.620 501 A CB -1.567 17.439 19.000 0.010 0.000 0.819 501 A HN 0.171 nan 8.150 nan 0.000 0.442 502 L N -0.202 121.033 121.223 0.020 0.000 2.056 502 L HA -0.017 4.323 4.340 0.000 0.000 0.207 502 L C 2.205 179.145 176.870 0.116 0.000 1.078 502 L CA 1.522 56.398 54.840 0.059 0.000 0.749 502 L CB -0.568 41.484 42.059 -0.013 0.000 0.901 502 L HN 0.382 nan 8.230 nan 0.000 0.433 503 L N -0.461 120.786 121.223 0.041 0.000 2.131 503 L HA -0.236 4.104 4.340 0.000 0.000 0.210 503 L C 2.455 179.400 176.870 0.125 0.000 1.092 503 L CA 1.350 56.222 54.840 0.054 0.000 0.759 503 L CB -0.747 41.297 42.059 -0.025 0.000 0.903 503 L HN 0.484 nan 8.230 nan 0.000 0.435 504 N N 0.111 118.863 118.700 0.086 0.000 2.025 504 N HA -0.206 4.534 4.740 0.000 0.000 0.194 504 N C 1.854 177.436 175.510 0.120 0.000 1.044 504 N CA 1.703 54.801 53.050 0.080 0.000 0.851 504 N CB 0.037 38.560 38.487 0.059 0.000 1.036 504 N HN 0.314 nan 8.380 nan 0.000 0.422 505 A N 0.689 123.606 122.820 0.161 0.000 1.902 505 A HA -0.156 4.164 4.320 0.000 0.000 0.217 505 A C 2.014 179.734 177.584 0.227 0.000 1.181 505 A CA 0.968 53.126 52.037 0.201 0.000 0.623 505 A CB -0.974 18.186 19.000 0.268 0.000 0.818 505 A HN 0.449 nan 8.150 nan 0.000 0.443 506 F N 1.483 121.495 119.950 0.103 0.000 2.126 506 F HA -0.220 4.307 4.527 0.000 0.000 0.299 506 F C 1.566 177.398 175.800 0.053 0.000 1.096 506 F CA 2.206 60.184 58.000 -0.035 0.000 1.255 506 F CB -0.132 38.858 39.000 -0.015 0.000 0.997 506 F HN 0.253 nan 8.300 nan 0.000 0.479 507 D N -0.171 120.354 120.400 0.207 0.000 2.310 507 D HA -0.143 4.497 4.640 0.000 0.000 0.212 507 D C 1.300 177.606 176.300 0.010 0.000 0.965 507 D CA 1.014 55.021 54.000 0.011 0.000 0.879 507 D CB -0.543 40.245 40.800 -0.021 0.000 0.921 507 D HN 0.445 nan 8.370 nan 0.000 0.510 508 N N -0.093 118.622 118.700 0.024 0.000 2.336 508 N HA 0.152 4.892 4.740 0.000 0.000 0.189 508 N C 1.604 177.093 175.510 -0.035 0.000 1.113 508 N CA -0.209 52.847 53.050 0.009 0.000 0.858 508 N CB 0.452 38.953 38.487 0.023 0.000 0.970 508 N HN 0.062 nan 8.380 nan 0.000 0.471 509 I N 0.594 121.079 120.570 -0.142 0.000 2.113 509 I HA -0.370 3.800 4.170 0.000 0.000 0.242 509 I C 2.054 178.022 176.117 -0.247 0.000 1.064 509 I CA 1.462 62.587 61.300 -0.291 0.000 1.320 509 I CB -0.177 37.412 38.000 -0.685 0.000 1.028 509 I HN 0.355 nan 8.210 nan 0.000 0.406 510 T N -1.741 112.685 114.554 -0.213 0.000 2.951 510 T HA -0.144 4.206 4.350 0.000 0.000 0.268 510 T C 1.651 176.332 174.700 -0.033 0.000 1.073 510 T CA 1.242 63.280 62.100 -0.103 0.000 1.134 510 T CB -0.516 68.355 68.868 0.006 0.000 0.884 510 T HN 0.506 nan 8.240 nan 0.000 0.479 511 N N 1.675 120.364 118.700 -0.018 0.000 2.336 511 N HA -0.079 4.661 4.740 0.000 0.000 0.177 511 N C -0.331 175.172 175.510 -0.011 0.000 1.018 511 N CA 1.077 54.124 53.050 -0.006 0.000 0.878 511 N CB 0.270 38.759 38.487 0.004 0.000 0.997 511 N HN 0.391 nan 8.380 nan 0.000 0.433 512 D N -0.073 120.316 120.400 -0.018 0.000 2.381 512 D HA 0.279 4.919 4.640 0.000 0.000 0.245 512 D C -0.135 176.159 176.300 -0.010 0.000 1.297 512 D CA -0.375 53.619 54.000 -0.010 0.000 0.931 512 D CB 1.187 41.988 40.800 0.002 0.000 1.334 512 D HN -0.120 nan 8.370 nan 0.000 0.535 513 S N 2.170 117.853 115.700 -0.028 0.000 2.387 513 S HA -0.211 4.259 4.470 0.000 0.000 0.230 513 S C 1.616 176.242 174.600 0.043 0.000 1.035 513 S CA 1.368 59.560 58.200 -0.014 0.000 1.014 513 S CB 0.037 63.215 63.200 -0.037 0.000 0.836 513 S HN 0.528 nan 8.310 nan 0.000 0.466 514 K N 0.998 121.411 120.400 0.022 0.000 2.113 514 K HA -0.199 4.121 4.320 0.000 0.000 0.208 514 K C 2.143 178.766 176.600 0.037 0.000 1.047 514 K CA 1.501 57.802 56.287 0.023 0.000 0.928 514 K CB -0.217 32.289 32.500 0.011 0.000 0.716 514 K HN 0.460 nan 8.250 nan 0.000 0.446 515 E N 0.408 120.638 120.200 0.051 0.000 2.058 515 E HA -0.257 4.093 4.350 0.000 0.000 0.194 515 E C 2.012 178.660 176.600 0.080 0.000 0.997 515 E CA 1.370 57.806 56.400 0.059 0.000 0.801 515 E CB -0.149 29.592 29.700 0.068 0.000 0.746 515 E HN 0.379 nan 8.360 nan 0.000 0.450 516 Y N 0.760 121.061 120.300 0.001 0.000 2.089 516 Y HA -0.218 4.332 4.550 0.000 0.000 0.282 516 Y C 2.151 178.064 175.900 0.022 0.000 1.139 516 Y CA 1.922 60.032 58.100 0.018 0.000 1.123 516 Y CB -0.854 37.612 38.460 0.009 0.000 0.980 516 Y HN 0.118 nan 8.280 nan 0.000 0.493 517 A N -0.268 122.528 122.820 -0.039 0.000 1.954 517 A HA -0.319 4.001 4.320 0.000 0.000 0.222 517 A C 2.384 179.912 177.584 -0.093 0.000 1.199 517 A CA 2.725 54.716 52.037 -0.077 0.000 0.657 517 A CB -1.395 17.605 19.000 0.001 0.000 0.823 517 A HN 0.573 nan 8.150 nan 0.000 0.463 518 S N -1.052 114.616 115.700 -0.053 0.000 2.402 518 S HA -0.067 4.403 4.470 0.000 0.000 0.229 518 S C 1.751 176.327 174.600 -0.040 0.000 1.021 518 S CA 1.222 59.402 58.200 -0.034 0.000 0.974 518 S CB -0.299 62.897 63.200 -0.007 0.000 0.800 518 S HN 0.503 nan 8.310 nan 0.000 0.484 519 L N 1.444 122.619 121.223 -0.080 0.000 2.217 519 L HA 0.127 4.467 4.340 0.000 0.000 0.211 519 L C 1.634 178.471 176.870 -0.055 0.000 1.107 519 L CA 1.312 56.118 54.840 -0.056 0.000 0.783 519 L CB -0.368 41.644 42.059 -0.079 0.000 0.919 519 L HN 0.186 nan 8.230 nan 0.000 0.442 520 I N -0.764 119.714 120.570 -0.153 0.000 2.406 520 I HA -0.127 4.043 4.170 0.000 0.000 0.249 520 I C 2.496 178.678 176.117 0.109 0.000 1.122 520 I CA 0.778 62.052 61.300 -0.044 0.000 1.431 520 I CB -1.011 36.878 38.000 -0.186 0.000 1.087 520 I HN 0.323 nan 8.210 nan 0.000 0.424 521 R N 0.478 120.996 120.500 0.031 0.000 2.113 521 R HA -0.230 4.110 4.340 0.000 0.000 0.244 521 R C 2.300 178.632 176.300 0.053 0.000 1.142 521 R CA 2.333 58.451 56.100 0.029 0.000 0.953 521 R CB -0.937 29.364 30.300 0.003 0.000 0.860 521 R HN 0.449 nan 8.270 nan 0.000 0.438 522 T N -0.592 114.005 114.554 0.073 0.000 2.978 522 T HA -0.097 4.253 4.350 0.000 0.000 0.262 522 T C 1.653 176.439 174.700 0.144 0.000 1.063 522 T CA 0.504 62.655 62.100 0.085 0.000 1.140 522 T CB -0.191 68.720 68.868 0.071 0.000 0.886 522 T HN 0.191 nan 8.240 nan 0.000 0.470 523 F N 2.233 122.188 119.950 0.007 0.000 2.102 523 F HA 0.136 4.663 4.527 0.000 0.000 0.298 523 F C 1.879 177.698 175.800 0.032 0.000 1.105 523 F CA 1.047 59.062 58.000 0.026 0.000 1.239 523 F CB -0.757 38.254 39.000 0.018 0.000 0.991 523 F HN 0.149 nan 8.300 nan 0.000 0.474 524 L N 0.188 121.366 121.223 -0.075 0.000 2.083 524 L HA -0.268 4.072 4.340 0.000 0.000 0.209 524 L C 2.241 179.067 176.870 -0.074 0.000 1.083 524 L CA 1.351 56.106 54.840 -0.142 0.000 0.752 524 L CB -0.930 41.109 42.059 -0.033 0.000 0.899 524 L HN 0.202 nan 8.230 nan 0.000 0.433 525 N N 0.186 118.876 118.700 -0.018 0.000 2.142 525 N HA -0.144 4.596 4.740 0.000 0.000 0.186 525 N C 1.591 177.098 175.510 -0.006 0.000 1.023 525 N CA 1.143 54.190 53.050 -0.006 0.000 0.852 525 N CB -0.449 38.044 38.487 0.009 0.000 0.998 525 N HN 0.320 nan 8.380 nan 0.000 0.424 526 N N 0.315 119.015 118.700 -0.000 0.000 2.270 526 N HA -0.014 4.726 4.740 0.000 0.000 0.181 526 N C 1.768 177.288 175.510 0.017 0.000 1.016 526 N CA 0.875 53.934 53.050 0.015 0.000 0.870 526 N CB -0.581 37.934 38.487 0.048 0.000 0.979 526 N HN 0.286 nan 8.380 nan 0.000 0.431 527 G N -0.182 108.584 108.800 -0.057 0.000 2.402 527 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 527 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 527 G C 1.590 176.549 174.900 0.100 0.000 1.162 527 G CA 1.214 46.318 45.100 0.006 0.000 0.777 527 G HN 0.228 nan 8.290 nan 0.000 0.539 528 T N 1.652 116.216 114.554 0.017 0.000 2.652 528 T HA -0.126 4.224 4.350 0.000 0.000 0.267 528 T C 2.388 177.103 174.700 0.025 0.000 1.039 528 T CA 1.258 63.372 62.100 0.024 0.000 1.153 528 T CB -0.255 68.610 68.868 -0.005 0.000 0.863 528 T HN 0.269 nan 8.240 nan 0.000 0.428 529 I N 1.075 121.656 120.570 0.018 0.000 2.113 529 I HA -0.221 3.949 4.170 0.000 0.000 0.242 529 I C 2.240 178.349 176.117 -0.015 0.000 1.064 529 I CA 1.226 62.534 61.300 0.012 0.000 1.320 529 I CB -0.553 37.473 38.000 0.043 0.000 1.028 529 I HN 0.218 nan 8.210 nan 0.000 0.406 530 I N 0.325 120.891 120.570 -0.007 0.000 2.252 530 I HA -0.235 3.935 4.170 0.000 0.000 0.245 530 I C 2.634 178.620 176.117 -0.217 0.000 1.102 530 I CA 1.440 62.666 61.300 -0.123 0.000 1.385 530 I CB -1.390 36.524 38.000 -0.142 0.000 1.064 530 I HN 0.306 nan 8.210 nan 0.000 0.414 531 R N 0.962 121.438 120.500 -0.041 0.000 2.080 531 R HA -0.160 4.180 4.340 0.000 0.000 0.236 531 R C 2.532 178.822 176.300 -0.015 0.000 1.137 531 R CA 1.571 57.711 56.100 0.067 0.000 0.943 531 R CB -0.084 30.359 30.300 0.239 0.000 0.846 531 R HN 0.232 nan 8.270 nan 0.000 0.431 532 R N 0.033 120.516 120.500 -0.028 0.000 2.081 532 R HA -0.145 4.195 4.340 0.000 0.000 0.235 532 R C 2.304 178.544 176.300 -0.101 0.000 1.131 532 R CA 1.560 57.631 56.100 -0.049 0.000 0.960 532 R CB -0.169 30.106 30.300 -0.041 0.000 0.856 532 R HN -0.026 nan 8.270 nan 0.000 0.436 533 K N 0.751 121.049 120.400 -0.171 0.000 2.002 533 K HA -0.112 4.208 4.320 0.000 0.000 0.209 533 K C 1.769 178.238 176.600 -0.220 0.000 1.048 533 K CA 1.297 57.412 56.287 -0.287 0.000 0.930 533 K CB -0.474 31.745 32.500 -0.469 0.000 0.714 533 K HN 0.008 nan 8.250 nan 0.000 0.438 534 L N 0.840 121.954 121.223 -0.181 0.000 2.191 534 L HA -0.045 4.295 4.340 0.000 0.000 0.212 534 L C 2.095 178.939 176.870 -0.044 0.000 1.103 534 L CA 1.537 56.315 54.840 -0.105 0.000 0.769 534 L CB -1.127 40.898 42.059 -0.058 0.000 0.908 534 L HN 0.165 nan 8.230 nan 0.000 0.438 535 S N -0.777 114.898 115.700 -0.041 0.000 2.387 535 S HA -0.101 4.369 4.470 0.000 0.000 0.226 535 S C 1.991 176.606 174.600 0.026 0.000 1.026 535 S CA 1.188 59.369 58.200 -0.031 0.000 0.972 535 S CB -0.007 63.200 63.200 0.012 0.000 0.814 535 S HN 0.652 nan 8.310 nan 0.000 0.477 536 S N 0.925 116.625 115.700 0.001 0.000 2.522 536 S HA 0.183 4.653 4.470 0.000 0.000 0.227 536 S C 1.463 176.057 174.600 -0.010 0.000 0.986 536 S CA 0.293 58.507 58.200 0.023 0.000 0.929 536 S CB -0.328 62.844 63.200 -0.048 0.000 0.769 536 S HN 0.423 nan 8.310 nan 0.000 0.529 537 L N 0.758 121.947 121.223 -0.056 0.000 2.513 537 L HA 0.258 4.598 4.340 0.000 0.000 0.222 537 L C 2.248 179.076 176.870 -0.070 0.000 1.096 537 L CA 0.295 55.099 54.840 -0.060 0.000 0.857 537 L CB -0.197 41.816 42.059 -0.077 0.000 1.026 537 L HN 0.263 nan 8.230 nan 0.000 0.469 538 S N -1.288 114.335 115.700 -0.127 0.000 2.489 538 S HA 0.043 4.513 4.470 0.000 0.000 0.228 538 S C 0.526 174.913 174.600 -0.356 0.000 0.995 538 S CA 0.453 58.502 58.200 -0.252 0.000 0.934 538 S CB -0.061 62.923 63.200 -0.361 0.000 0.771 538 S HN 0.215 nan 8.310 nan 0.000 0.522 539 Y N 0.000 120.263 120.300 -0.061 0.000 2.660 539 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 539 Y CA 0.000 58.066 58.100 -0.056 0.000 1.940 539 Y CB 0.000 38.424 38.460 -0.060 0.000 1.050 539 Y HN 0.000 nan 8.280 nan 0.000 0.758