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 1d8i_1_B 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 0.000 175.364 175.328 0.060 0.000 0.993 239 H CA 0.000 56.021 56.048 -0.045 0.000 1.023 239 H CB 0.000 29.519 29.762 -0.406 0.000 1.292 240 M N 0.808 120.120 119.600 -0.480 0.000 2.254 240 M HA 0.072 4.552 4.480 -0.000 0.000 0.265 240 M C 0.723 176.792 176.300 -0.384 0.000 1.066 240 M CA 1.838 56.882 55.300 -0.427 0.000 1.123 240 M CB -0.138 31.986 32.600 -0.793 0.000 1.388 240 M HN 0.171 nan 8.290 nan 0.000 0.425 241 Y N 0.337 120.645 120.300 0.014 0.000 2.531 241 Y HA 0.296 4.846 4.550 -0.000 0.000 0.249 241 Y C 0.718 176.659 175.900 0.067 0.000 1.168 241 Y CA -0.736 57.383 58.100 0.032 0.000 1.226 241 Y CB 0.160 38.617 38.460 -0.005 0.000 1.177 241 Y HN 0.091 nan 8.280 nan 0.000 0.527 242 R N 1.038 121.689 120.500 0.252 0.000 2.869 242 R HA 0.600 4.940 4.340 -0.000 0.000 0.263 242 R C -1.450 174.975 176.300 0.208 0.000 1.066 242 R CA -0.983 55.241 56.100 0.207 0.000 0.960 242 R CB 1.474 31.885 30.300 0.185 0.000 1.221 242 R HN 0.236 nan 8.270 nan 0.000 0.474 243 N N -0.978 117.728 118.700 0.010 0.000 2.264 243 N HA 0.483 5.223 4.740 -0.000 0.000 0.288 243 N C -1.531 173.761 175.510 -0.364 0.000 1.094 243 N CA -0.978 51.957 53.050 -0.191 0.000 0.817 243 N CB 2.907 41.323 38.487 -0.118 0.000 1.604 243 N HN 0.486 nan 8.380 nan 0.000 0.473 244 V N 0.530 120.047 119.914 -0.661 0.000 2.760 244 V HA 0.689 4.809 4.120 -0.000 0.000 0.309 244 V C -2.823 172.946 176.094 -0.543 0.000 1.077 244 V CA -2.091 59.863 62.300 -0.578 0.000 0.910 244 V CB 1.950 33.436 31.823 -0.562 0.000 1.008 244 V HN 0.662 nan 8.190 nan 0.000 0.424 245 P HA 0.298 nan 4.420 nan 0.000 0.267 245 P C 1.217 178.168 177.300 -0.581 0.000 1.200 245 P CA 0.169 62.956 63.100 -0.523 0.000 0.772 245 P CB 0.591 31.842 31.700 -0.748 0.000 0.855 246 I N 1.644 122.009 120.570 -0.342 0.000 2.335 246 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 246 I C 2.015 178.032 176.117 -0.167 0.000 1.129 246 I CA 1.409 62.589 61.300 -0.201 0.000 1.402 246 I CB -0.619 37.347 38.000 -0.057 0.000 1.069 246 I HN 0.582 nan 8.210 nan 0.000 0.424 247 W N 1.229 122.527 121.300 -0.004 0.000 2.699 247 W HA 0.187 4.847 4.660 -0.000 0.000 0.249 247 W C 1.728 178.258 176.519 0.019 0.000 1.280 247 W CA 0.655 58.008 57.345 0.013 0.000 1.345 247 W CB -0.606 28.861 29.460 0.012 0.000 1.128 247 W HN 0.080 nan 8.180 nan 0.000 0.642 248 A N 0.684 123.029 122.820 -0.791 0.000 2.348 248 A HA 0.119 4.439 4.320 -0.000 0.000 0.224 248 A C 0.962 178.402 177.584 -0.240 0.000 1.227 248 A CA -0.233 51.468 52.037 -0.561 0.000 0.885 248 A CB -0.331 17.993 19.000 -1.126 0.000 0.933 248 A HN 0.300 nan 8.150 nan 0.000 0.506 249 Q N 0.101 119.805 119.800 -0.160 0.000 2.314 249 Q HA 0.272 4.612 4.340 -0.000 0.000 0.258 249 Q C 0.344 176.411 176.000 0.111 0.000 0.954 249 Q CA 0.200 56.011 55.803 0.013 0.000 0.890 249 Q CB 1.073 29.858 28.738 0.077 0.000 1.210 249 Q HN 0.369 nan 8.270 nan 0.000 0.410 250 K N 1.538 122.056 120.400 0.197 0.000 2.325 250 K HA 0.045 4.365 4.320 -0.000 0.000 0.203 250 K C -0.111 176.633 176.600 0.241 0.000 1.128 250 K CA -0.113 56.282 56.287 0.181 0.000 0.931 250 K CB 0.371 32.973 32.500 0.170 0.000 1.125 250 K HN 0.589 nan 8.250 nan 0.000 0.487 251 W N 4.973 126.329 121.300 0.094 0.000 2.266 251 W HA 0.112 4.772 4.660 -0.000 0.000 0.317 251 W C -0.483 176.056 176.519 0.034 0.000 1.310 251 W CA -0.504 56.866 57.345 0.042 0.000 1.207 251 W CB 0.518 29.984 29.460 0.010 0.000 1.199 251 W HN -0.158 nan 8.180 nan 0.000 0.544 252 K N 8.440 128.540 120.400 -0.500 0.000 2.265 252 K HA 0.513 4.833 4.320 -0.000 0.000 0.267 252 K C -2.476 173.482 176.600 -1.070 0.000 0.994 252 K CA -1.766 54.056 56.287 -0.776 0.000 0.860 252 K CB 1.426 33.720 32.500 -0.343 0.000 1.099 252 K HN 0.260 nan 8.250 nan 0.000 0.448 253 P HA 0.016 nan 4.420 nan 0.000 0.271 253 P C -0.658 176.400 177.300 -0.403 0.000 1.218 253 P CA -0.243 62.395 63.100 -0.771 0.000 0.780 253 P CB 0.782 31.965 31.700 -0.862 0.000 0.901 254 T N 1.003 115.469 114.554 -0.147 0.000 2.814 254 T HA 0.423 4.773 4.350 -0.000 0.000 0.297 254 T C 0.518 175.165 174.700 -0.088 0.000 0.956 254 T CA -0.453 61.588 62.100 -0.098 0.000 1.123 254 T CB -0.307 68.544 68.868 -0.028 0.000 0.902 254 T HN 0.203 nan 8.240 nan 0.000 0.528 255 I N 3.373 123.900 120.570 -0.072 0.000 2.306 255 I HA 0.281 4.451 4.170 -0.000 0.000 0.288 255 I C 0.735 176.848 176.117 -0.006 0.000 1.036 255 I CA -0.671 60.617 61.300 -0.020 0.000 1.221 255 I CB 0.807 38.819 38.000 0.020 0.000 1.385 255 I HN 0.402 nan 8.210 nan 0.000 0.472 256 K N 4.283 124.682 120.400 -0.002 0.000 2.154 256 K HA 0.570 4.890 4.320 -0.000 0.000 0.264 256 K C 0.104 176.702 176.600 -0.003 0.000 1.008 256 K CA -0.350 55.934 56.287 -0.005 0.000 0.937 256 K CB 1.529 34.026 32.500 -0.006 0.000 1.002 256 K HN 0.655 nan 8.250 nan 0.000 0.469 257 A N 2.790 125.603 122.820 -0.013 0.000 2.448 257 A HA 0.089 4.409 4.320 -0.000 0.000 0.239 257 A C -0.051 177.525 177.584 -0.012 0.000 1.080 257 A CA -0.355 51.672 52.037 -0.016 0.000 0.779 257 A CB 0.066 19.047 19.000 -0.032 0.000 1.026 257 A HN 0.520 nan 8.150 nan 0.000 0.499 258 L N 1.727 122.944 121.223 -0.011 0.000 2.513 258 L HA 0.053 4.393 4.340 -0.000 0.000 0.272 258 L C 1.089 177.951 176.870 -0.013 0.000 1.187 258 L CA 0.880 55.715 54.840 -0.008 0.000 0.895 258 L CB -0.466 41.589 42.059 -0.006 0.000 1.147 258 L HN 0.773 nan 8.230 nan 0.000 0.483 259 Q N 1.536 121.330 119.800 -0.009 0.000 2.392 259 Q HA 0.223 4.563 4.340 -0.000 0.000 0.262 259 Q C 0.536 176.530 176.000 -0.009 0.000 1.003 259 Q CA -0.093 55.704 55.803 -0.010 0.000 0.888 259 Q CB 0.560 29.295 28.738 -0.005 0.000 1.260 259 Q HN 0.827 nan 8.270 nan 0.000 0.435 260 S N 1.754 117.448 115.700 -0.011 0.000 2.752 260 S HA 0.248 4.718 4.470 -0.000 0.000 0.329 260 S C 0.653 175.251 174.600 -0.002 0.000 1.204 260 S CA 0.161 58.356 58.200 -0.007 0.000 1.252 260 S CB -1.203 61.994 63.200 -0.006 0.000 1.053 260 S HN 0.564 nan 8.310 nan 0.000 0.533 261 I N 1.595 122.165 120.570 -0.001 0.000 3.245 261 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 261 I C 1.283 177.402 176.117 0.002 0.000 1.269 261 I CA 0.582 61.883 61.300 0.001 0.000 1.383 261 I CB -1.112 36.890 38.000 0.002 0.000 1.337 261 I HN 1.045 nan 8.210 nan 0.000 0.599 262 N N 2.816 121.519 118.700 0.003 0.000 2.416 262 N HA 0.566 5.306 4.740 -0.000 0.000 0.215 262 N C 0.202 175.715 175.510 0.004 0.000 1.208 262 N CA 0.666 53.718 53.050 0.004 0.000 0.834 262 N CB -0.911 37.578 38.487 0.004 0.000 1.072 262 N HN 1.951 nan 8.380 nan 0.000 0.472 263 V N -0.945 118.972 119.914 0.004 0.000 3.133 263 V HA 0.698 4.818 4.120 -0.000 0.000 0.305 263 V C 1.234 177.331 176.094 0.004 0.000 1.084 263 V CA -0.499 61.803 62.300 0.004 0.000 1.089 263 V CB -0.273 31.552 31.823 0.004 0.000 1.073 263 V HN 0.776 nan 8.190 nan 0.000 0.477 264 K N 2.103 122.505 120.400 0.005 0.000 2.510 264 K HA 0.343 4.663 4.320 -0.000 0.000 0.272 264 K C 0.495 177.098 176.600 0.005 0.000 1.025 264 K CA 0.867 57.157 56.287 0.005 0.000 1.134 264 K CB -1.930 30.573 32.500 0.005 0.000 0.827 264 K HN 2.285 nan 8.250 nan 0.000 0.485 265 D N 0.738 121.141 120.400 0.005 0.000 2.819 265 D HA 0.474 5.114 4.640 -0.000 0.000 0.236 265 D C 1.003 177.307 176.300 0.006 0.000 1.181 265 D CA 0.619 54.623 54.000 0.006 0.000 0.855 265 D CB -0.830 39.974 40.800 0.006 0.000 1.146 265 D HN 1.557 nan 8.370 nan 0.000 0.540 266 L N 1.079 122.305 121.223 0.006 0.000 2.425 266 L HA 0.744 5.084 4.340 -0.000 0.000 0.225 266 L C 2.442 179.316 176.870 0.007 0.000 1.222 266 L CA 0.670 55.513 54.840 0.005 0.000 0.832 266 L CB -0.760 41.302 42.059 0.005 0.000 1.238 266 L HN 1.130 nan 8.230 nan 0.000 0.533 267 K N -0.032 120.372 120.400 0.006 0.000 2.379 267 K HA 0.640 4.960 4.320 -0.000 0.000 0.194 267 K C 0.535 177.140 176.600 0.009 0.000 1.031 267 K CA 1.039 57.331 56.287 0.007 0.000 1.037 267 K CB -0.027 32.476 32.500 0.006 0.000 0.824 267 K HN 0.911 nan 8.250 nan 0.000 0.516 268 I N 0.630 121.206 120.570 0.010 0.000 2.722 268 I HA 0.294 4.464 4.170 -0.000 0.000 0.295 268 I C -1.880 174.245 176.117 0.013 0.000 1.161 268 I CA -0.992 60.316 61.300 0.013 0.000 1.032 268 I CB 2.290 40.298 38.000 0.013 0.000 1.244 268 I HN 0.017 nan 8.210 nan 0.000 0.421 269 D N 8.525 128.935 120.400 0.017 0.000 2.455 269 D HA 0.138 4.778 4.640 -0.000 0.000 0.241 269 D C -1.620 174.686 176.300 0.009 0.000 1.138 269 D CA -1.147 52.862 54.000 0.016 0.000 0.877 269 D CB 1.072 41.889 40.800 0.029 0.000 1.187 269 D HN 0.355 nan 8.370 nan 0.000 0.451 270 P HA -0.043 nan 4.420 nan 0.000 0.221 270 P C -0.219 177.062 177.300 -0.031 0.000 1.150 270 P CA 0.798 63.888 63.100 -0.016 0.000 0.800 270 P CB 0.339 32.025 31.700 -0.024 0.000 0.787 271 S N -2.377 113.298 115.700 -0.041 0.000 2.655 271 S HA 0.301 4.771 4.470 -0.000 0.000 0.266 271 S C 0.372 174.953 174.600 -0.032 0.000 1.149 271 S CA -0.729 57.420 58.200 -0.085 0.000 0.818 271 S CB -0.223 62.829 63.200 -0.247 0.000 1.130 271 S HN 0.015 nan 8.310 nan 0.000 0.476 272 F N -0.312 119.640 119.950 0.005 0.000 2.699 272 F HA 0.461 4.988 4.527 0.000 0.000 0.298 272 F C 1.045 176.848 175.800 0.005 0.000 1.154 272 F CA 0.316 58.319 58.000 0.005 0.000 1.457 272 F CB -0.425 38.578 39.000 0.005 0.000 1.106 272 F HN 0.372 nan 8.300 nan 0.000 0.585 273 L N 0.220 121.339 121.223 -0.174 0.000 2.766 273 L HA 0.192 4.532 4.340 -0.000 0.000 0.242 273 L C 0.539 177.375 176.870 -0.056 0.000 1.136 273 L CA -0.065 54.723 54.840 -0.087 0.000 0.933 273 L CB -0.273 41.653 42.059 -0.221 0.000 1.241 273 L HN 0.168 nan 8.230 nan 0.000 0.522 274 N N 1.724 120.392 118.700 -0.054 0.000 2.740 274 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 274 N C -0.691 174.792 175.510 -0.045 0.000 1.062 274 N CA 1.001 54.032 53.050 -0.031 0.000 0.704 274 N CB -0.753 37.732 38.487 -0.003 0.000 0.968 274 N HN 0.407 nan 8.380 nan 0.000 0.547 275 I N -2.881 117.641 120.570 -0.079 0.000 3.108 275 I HA 0.658 4.828 4.170 -0.000 0.000 0.312 275 I C 0.036 176.108 176.117 -0.075 0.000 1.095 275 I CA -1.034 60.226 61.300 -0.068 0.000 1.000 275 I CB 1.136 39.095 38.000 -0.069 0.000 1.229 275 I HN -0.054 nan 8.210 nan 0.000 0.454 276 I N 3.641 124.179 120.570 -0.054 0.000 2.428 276 I HA 0.447 4.617 4.170 -0.000 0.000 0.279 276 I C -2.276 173.815 176.117 -0.045 0.000 1.040 276 I CA -1.543 59.728 61.300 -0.048 0.000 1.171 276 I CB 1.031 39.013 38.000 -0.030 0.000 1.312 276 I HN 0.429 nan 8.210 nan 0.000 0.470 277 P HA 0.053 nan 4.420 nan 0.000 0.269 277 P C -0.646 176.639 177.300 -0.026 0.000 1.215 277 P CA -0.155 62.918 63.100 -0.046 0.000 0.780 277 P CB 0.645 32.312 31.700 -0.056 0.000 0.898 278 D N 0.724 121.115 120.400 -0.015 0.000 2.341 278 D HA 0.073 4.713 4.640 -0.000 0.000 0.245 278 D C 0.291 176.588 176.300 -0.004 0.000 1.106 278 D CA 0.166 54.162 54.000 -0.006 0.000 0.905 278 D CB 0.439 41.242 40.800 0.004 0.000 1.202 278 D HN 0.465 nan 8.370 nan 0.000 0.426 279 D N -0.225 120.174 120.400 -0.002 0.000 2.354 279 D HA -0.066 4.574 4.640 -0.000 0.000 0.238 279 D C 0.532 176.837 176.300 0.007 0.000 1.250 279 D CA -0.259 53.741 54.000 -0.000 0.000 0.911 279 D CB 0.731 41.529 40.800 -0.003 0.000 1.163 279 D HN 0.079 nan 8.370 nan 0.000 0.456 280 D N -0.649 119.756 120.400 0.009 0.000 2.178 280 D HA -0.103 4.537 4.640 -0.000 0.000 0.202 280 D C 1.692 178.004 176.300 0.019 0.000 0.974 280 D CA 0.622 54.631 54.000 0.016 0.000 0.841 280 D CB -0.041 40.768 40.800 0.016 0.000 0.953 280 D HN 0.482 nan 8.370 nan 0.000 0.478 281 L N -0.216 121.015 121.223 0.012 0.000 2.109 281 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 281 L C 1.969 178.850 176.870 0.018 0.000 1.086 281 L CA 1.133 55.978 54.840 0.009 0.000 0.760 281 L CB -0.281 41.775 42.059 -0.005 0.000 0.910 281 L HN 0.064 nan 8.230 nan 0.000 0.437 282 T N -0.463 114.102 114.554 0.018 0.000 2.777 282 T HA -0.194 4.156 4.350 -0.000 0.000 0.266 282 T C 1.865 176.596 174.700 0.051 0.000 1.040 282 T CA 1.218 63.336 62.100 0.030 0.000 1.141 282 T CB -0.046 68.832 68.868 0.017 0.000 0.868 282 T HN 0.276 nan 8.240 nan 0.000 0.444 283 K N 0.865 121.292 120.400 0.045 0.000 2.057 283 K HA -0.033 4.287 4.320 -0.000 0.000 0.207 283 K C 2.802 179.454 176.600 0.087 0.000 1.049 283 K CA 1.184 57.505 56.287 0.057 0.000 0.931 283 K CB -0.188 32.335 32.500 0.038 0.000 0.714 283 K HN 0.157 nan 8.250 nan 0.000 0.440 284 S N 0.707 116.453 115.700 0.077 0.000 2.353 284 S HA -0.125 4.345 4.470 -0.000 0.000 0.222 284 S C 2.082 176.784 174.600 0.169 0.000 1.035 284 S CA 1.304 59.565 58.200 0.103 0.000 1.025 284 S CB -0.196 63.039 63.200 0.057 0.000 0.902 284 S HN 0.049 nan 8.310 nan 0.000 0.440 285 V N 1.930 121.929 119.914 0.142 0.000 2.407 285 V HA -0.239 3.880 4.120 -0.000 0.000 0.248 285 V C 2.424 178.701 176.094 0.306 0.000 1.055 285 V CA 1.685 64.118 62.300 0.221 0.000 1.049 285 V CB -0.853 31.065 31.823 0.159 0.000 0.662 285 V HN 0.485 nan 8.190 nan 0.000 0.455 286 Q N -0.254 119.677 119.800 0.218 0.000 2.061 286 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 286 Q C 2.094 178.323 176.000 0.382 0.000 0.984 286 Q CA 1.923 57.893 55.803 0.278 0.000 0.846 286 Q CB -0.303 28.562 28.738 0.213 0.000 0.902 286 Q HN 0.608 nan 8.270 nan 0.000 0.421 287 D N -0.476 120.091 120.400 0.279 0.000 2.178 287 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 287 D C 1.350 177.840 176.300 0.317 0.000 0.980 287 D CA 0.805 54.953 54.000 0.246 0.000 0.842 287 D CB -0.273 40.628 40.800 0.168 0.000 0.948 287 D HN 0.386 nan 8.370 nan 0.000 0.472 288 W N 0.974 122.361 121.300 0.147 0.000 2.494 288 W HA -0.044 4.616 4.660 -0.000 0.000 0.286 288 W C 1.884 178.474 176.519 0.119 0.000 1.218 288 W CA 0.587 58.001 57.345 0.115 0.000 1.313 288 W CB -0.144 29.372 29.460 0.094 0.000 1.105 288 W HN -0.272 nan 8.180 nan 0.000 0.561 289 V N 0.643 120.725 119.914 0.280 0.000 2.323 289 V HA -0.301 3.819 4.120 -0.000 0.000 0.244 289 V C 2.026 178.127 176.094 0.011 0.000 1.041 289 V CA 2.203 64.537 62.300 0.057 0.000 1.025 289 V CB -1.424 30.570 31.823 0.284 0.000 0.656 289 V HN 0.359 nan 8.190 nan 0.000 0.451 290 Y N 1.606 121.978 120.300 0.120 0.000 2.181 290 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 290 Y C 2.317 178.230 175.900 0.022 0.000 1.146 290 Y CA 1.672 59.806 58.100 0.057 0.000 1.164 290 Y CB -0.518 37.865 38.460 -0.128 0.000 0.982 290 Y HN 0.130 nan 8.280 nan 0.000 0.515 291 A N -0.136 122.540 122.820 -0.239 0.000 1.877 291 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 291 A C 2.222 179.595 177.584 -0.351 0.000 1.186 291 A CA 2.290 54.155 52.037 -0.286 0.000 0.620 291 A CB -1.401 17.558 19.000 -0.069 0.000 0.822 291 A HN 0.527 nan 8.150 nan 0.000 0.443 292 T N 0.297 114.582 114.554 -0.447 0.000 2.746 292 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 292 T C 1.763 176.218 174.700 -0.408 0.000 1.039 292 T CA 1.585 63.387 62.100 -0.496 0.000 1.142 292 T CB -0.380 67.999 68.868 -0.815 0.000 0.866 292 T HN 0.424 nan 8.240 nan 0.000 0.444 293 I N -0.287 120.008 120.570 -0.458 0.000 2.439 293 I HA -0.091 4.079 4.170 -0.000 0.000 0.251 293 I C 2.212 178.059 176.117 -0.451 0.000 1.139 293 I CA 0.925 61.895 61.300 -0.549 0.000 1.438 293 I CB -0.282 37.175 38.000 -0.905 0.000 1.085 293 I HN 0.177 nan 8.210 nan 0.000 0.427 294 Y N 1.775 121.774 120.300 -0.502 0.000 2.352 294 Y HA -0.205 4.345 4.550 -0.000 0.000 0.292 294 Y C 2.747 178.526 175.900 -0.201 0.000 1.136 294 Y CA 1.047 59.000 58.100 -0.245 0.000 1.227 294 Y CB -0.446 37.786 38.460 -0.380 0.000 0.991 294 Y HN 0.240 nan 8.280 nan 0.000 0.545 295 S N -0.811 114.740 115.700 -0.248 0.000 2.496 295 S HA 0.070 4.540 4.470 -0.000 0.000 0.224 295 S C 0.727 175.216 174.600 -0.185 0.000 0.996 295 S CA -0.015 58.025 58.200 -0.268 0.000 0.927 295 S CB -0.706 62.352 63.200 -0.237 0.000 0.774 295 S HN 0.223 nan 8.310 nan 0.000 0.524 296 I N 2.650 123.123 120.570 -0.162 0.000 2.395 296 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 296 I C 0.788 176.860 176.117 -0.075 0.000 1.023 296 I CA -0.676 60.555 61.300 -0.115 0.000 1.350 296 I CB 1.029 38.947 38.000 -0.136 0.000 1.409 296 I HN 0.235 nan 8.210 nan 0.000 0.507 297 A N 8.740 131.534 122.820 -0.044 0.000 2.580 297 A HA 0.073 4.393 4.320 -0.000 0.000 0.244 297 A C -1.487 176.093 177.584 -0.007 0.000 1.045 297 A CA -0.679 51.350 52.037 -0.013 0.000 0.761 297 A CB -0.429 18.574 19.000 0.004 0.000 0.962 297 A HN 0.592 nan 8.150 nan 0.000 0.512 298 P HA -0.243 nan 4.420 nan 0.000 0.217 298 P C 1.288 178.576 177.300 -0.021 0.000 1.151 298 P CA 1.753 64.854 63.100 0.002 0.000 0.849 298 P CB 0.100 31.819 31.700 0.032 0.000 0.787 299 E N -0.141 120.063 120.200 0.006 0.000 2.338 299 E HA -0.109 4.241 4.350 -0.000 0.000 0.197 299 E C 1.595 178.204 176.600 0.014 0.000 1.007 299 E CA 0.935 57.340 56.400 0.008 0.000 0.849 299 E CB -1.019 28.710 29.700 0.048 0.000 0.774 299 E HN 0.340 nan 8.360 nan 0.000 0.506 300 L N -0.120 121.125 121.223 0.037 0.000 2.585 300 L HA 0.250 4.590 4.340 -0.000 0.000 0.226 300 L C 2.426 179.288 176.870 -0.013 0.000 1.113 300 L CA -0.139 54.789 54.840 0.146 0.000 0.876 300 L CB -0.003 42.140 42.059 0.140 0.000 1.072 300 L HN -0.051 nan 8.230 nan 0.000 0.468 301 R N 0.407 120.831 120.500 -0.126 0.000 2.148 301 R HA -0.099 4.241 4.340 -0.000 0.000 0.227 301 R C 2.378 178.533 176.300 -0.242 0.000 1.103 301 R CA 1.488 57.486 56.100 -0.170 0.000 0.983 301 R CB -0.158 30.038 30.300 -0.172 0.000 0.874 301 R HN 0.376 nan 8.270 nan 0.000 0.451 302 S N -0.334 115.110 115.700 -0.427 0.000 2.555 302 S HA -0.028 4.442 4.470 -0.000 0.000 0.230 302 S C 1.236 175.534 174.600 -0.503 0.000 0.978 302 S CA 0.528 58.439 58.200 -0.482 0.000 0.934 302 S CB -0.224 62.646 63.200 -0.550 0.000 0.766 302 S HN 0.265 nan 8.310 nan 0.000 0.533 303 F N 0.972 120.897 119.950 -0.042 0.000 2.727 303 F HA 0.475 5.002 4.527 -0.000 0.000 0.302 303 F C 0.709 176.483 175.800 -0.043 0.000 1.097 303 F CA -0.891 57.087 58.000 -0.037 0.000 1.330 303 F CB -0.039 38.938 39.000 -0.039 0.000 1.084 303 F HN 0.102 nan 8.300 nan 0.000 0.578 304 I N 1.858 122.457 120.570 0.049 0.000 2.710 304 I HA -0.049 4.121 4.170 -0.000 0.000 0.286 304 I C 0.432 176.557 176.117 0.013 0.000 1.181 304 I CA 0.506 61.809 61.300 0.004 0.000 1.430 304 I CB 0.495 38.451 38.000 -0.074 0.000 1.367 304 I HN 0.173 nan 8.210 nan 0.000 0.577 305 E N 7.598 127.812 120.200 0.024 0.000 2.199 305 E HA 0.380 4.730 4.350 -0.000 0.000 0.265 305 E C -1.799 174.819 176.600 0.030 0.000 0.882 305 E CA -0.915 55.502 56.400 0.028 0.000 0.759 305 E CB 2.005 31.739 29.700 0.055 0.000 1.148 305 E HN 0.423 nan 8.360 nan 0.000 0.412 306 L N 4.511 125.733 121.223 -0.000 0.000 2.318 306 L HA 0.443 4.783 4.340 -0.000 0.000 0.277 306 L C -1.246 175.641 176.870 0.029 0.000 1.008 306 L CA -0.045 54.791 54.840 -0.007 0.000 0.846 306 L CB 0.909 42.882 42.059 -0.143 0.000 1.220 306 L HN 0.558 nan 8.230 nan 0.000 0.423 307 E N 5.177 125.479 120.200 0.170 0.000 2.340 307 E HA 0.369 4.719 4.350 -0.000 0.000 0.273 307 E C -1.350 175.420 176.600 0.283 0.000 0.891 307 E CA -0.854 55.696 56.400 0.249 0.000 0.757 307 E CB 2.923 32.728 29.700 0.176 0.000 1.231 307 E HN 0.602 nan 8.360 nan 0.000 0.439 308 M N 2.542 122.299 119.600 0.263 0.000 2.149 308 M HA 0.352 4.832 4.480 -0.000 0.000 0.342 308 M C -1.446 174.785 176.300 -0.115 0.000 1.068 308 M CA -0.275 55.022 55.300 -0.004 0.000 0.991 308 M CB 0.653 33.144 32.600 -0.183 0.000 1.596 308 M HN 0.330 nan 8.290 nan 0.000 0.439 309 K N 4.286 124.566 120.400 -0.199 0.000 2.316 309 K HA 0.562 4.882 4.320 -0.000 0.000 0.251 309 K C -1.609 174.792 176.600 -0.332 0.000 0.934 309 K CA -0.526 55.687 56.287 -0.124 0.000 0.802 309 K CB 2.194 34.695 32.500 0.002 0.000 1.171 309 K HN 0.507 nan 8.250 nan 0.000 0.426 310 F N 0.437 120.382 119.950 -0.008 0.000 2.422 310 F HA 0.619 5.146 4.527 -0.000 0.000 0.333 310 F C 0.984 176.762 175.800 -0.037 0.000 1.095 310 F CA 0.140 58.123 58.000 -0.029 0.000 1.038 310 F CB 2.067 41.002 39.000 -0.109 0.000 1.156 310 F HN 0.724 nan 8.300 nan 0.000 0.483 311 G N 0.494 109.417 108.800 0.206 0.000 2.435 311 G HA2 0.495 4.455 3.960 -0.000 0.000 0.296 311 G HA3 0.495 4.455 3.960 -0.000 0.000 0.296 311 G C -1.938 173.123 174.900 0.270 0.000 1.240 311 G CA -0.286 44.935 45.100 0.201 0.000 0.872 311 G HN 0.854 nan 8.290 nan 0.000 0.480 312 V N -1.497 118.510 119.914 0.154 0.000 2.680 312 V HA 0.805 4.925 4.120 -0.000 0.000 0.309 312 V C -0.172 175.892 176.094 -0.050 0.000 1.052 312 V CA -1.098 61.245 62.300 0.071 0.000 0.908 312 V CB 1.518 33.370 31.823 0.048 0.000 1.001 312 V HN 0.736 nan 8.190 nan 0.000 0.431 313 I N 5.348 125.859 120.570 -0.099 0.000 2.396 313 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 313 I C -0.257 175.691 176.117 -0.282 0.000 1.056 313 I CA -0.024 61.149 61.300 -0.212 0.000 1.365 313 I CB 0.837 38.663 38.000 -0.291 0.000 1.407 313 I HN 0.462 nan 8.210 nan 0.000 0.509 314 I N 5.625 125.959 120.570 -0.395 0.000 2.646 314 I HA 0.313 4.483 4.170 -0.000 0.000 0.299 314 I C -0.409 175.570 176.117 -0.230 0.000 1.036 314 I CA -0.621 60.473 61.300 -0.343 0.000 1.074 314 I CB 2.038 39.788 38.000 -0.417 0.000 1.258 314 I HN 0.560 nan 8.210 nan 0.000 0.430 315 D N 3.999 124.370 120.400 -0.048 0.000 2.326 315 D HA 0.364 5.004 4.640 -0.000 0.000 0.251 315 D C 0.735 177.118 176.300 0.138 0.000 1.023 315 D CA -0.550 53.497 54.000 0.078 0.000 0.966 315 D CB 1.827 42.673 40.800 0.077 0.000 1.156 315 D HN 0.510 nan 8.370 nan 0.000 0.494 316 A N 1.383 124.290 122.820 0.145 0.000 1.884 316 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 316 A C 0.953 178.584 177.584 0.079 0.000 1.197 316 A CA 1.351 53.456 52.037 0.113 0.000 0.637 316 A CB -0.422 18.619 19.000 0.068 0.000 0.827 316 A HN 0.571 nan 8.150 nan 0.000 0.450 317 K N -0.802 119.632 120.400 0.057 0.000 2.521 317 K HA 0.512 4.832 4.320 -0.000 0.000 0.248 317 K C -0.629 175.989 176.600 0.030 0.000 0.978 317 K CA 0.307 56.617 56.287 0.039 0.000 0.947 317 K CB 1.148 33.663 32.500 0.025 0.000 1.165 317 K HN 0.650 nan 8.250 nan 0.000 0.445 318 G N 3.019 111.838 108.800 0.031 0.000 2.306 318 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.340 318 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.340 318 G C -2.775 172.140 174.900 0.024 0.000 1.630 318 G CA -0.877 44.234 45.100 0.018 0.000 0.937 318 G HN 0.264 nan 8.290 nan 0.000 0.693 319 P HA 0.139 nan 4.420 nan 0.000 0.245 319 P C -0.128 177.173 177.300 0.000 0.000 1.206 319 P CA 0.610 63.723 63.100 0.021 0.000 0.781 319 P CB 0.397 32.108 31.700 0.018 0.000 0.994 320 D N 0.507 120.898 120.400 -0.015 0.000 2.277 320 D HA 0.136 4.776 4.640 -0.000 0.000 0.250 320 D C 0.280 176.545 176.300 -0.058 0.000 1.032 320 D CA -0.646 53.336 54.000 -0.030 0.000 0.947 320 D CB 1.563 42.346 40.800 -0.027 0.000 1.159 320 D HN -0.105 nan 8.370 nan 0.000 0.460 321 R N 1.124 121.585 120.500 -0.064 0.000 2.523 321 R HA 0.018 4.358 4.340 -0.000 0.000 0.281 321 R C 0.369 176.591 176.300 -0.130 0.000 0.969 321 R CA -0.350 55.697 56.100 -0.088 0.000 1.093 321 R CB 0.156 30.428 30.300 -0.048 0.000 0.917 321 R HN 0.292 nan 8.270 nan 0.000 0.408 322 V N 1.983 121.751 119.914 -0.243 0.000 3.367 322 V HA -0.030 4.090 4.120 -0.000 0.000 0.304 322 V C 0.448 176.351 176.094 -0.318 0.000 1.131 322 V CA 0.298 62.395 62.300 -0.338 0.000 1.233 322 V CB 0.473 31.901 31.823 -0.658 0.000 1.021 322 V HN 1.051 nan 8.190 nan 0.000 0.497 323 N N 1.654 120.196 118.700 -0.264 0.000 2.639 323 N HA 0.294 5.034 4.740 -0.000 0.000 0.265 323 N C -2.536 172.915 175.510 -0.100 0.000 1.689 323 N CA -0.808 52.157 53.050 -0.141 0.000 0.813 323 N CB 0.995 39.455 38.487 -0.045 0.000 1.353 323 N HN 0.836 nan 8.380 nan 0.000 0.510 324 P HA 0.220 nan 4.420 nan 0.000 0.272 324 P C -2.668 174.655 177.300 0.039 0.000 1.240 324 P CA -0.707 62.381 63.100 -0.020 0.000 0.791 324 P CB 0.295 32.019 31.700 0.039 0.000 0.978 325 P HA 0.090 nan 4.420 nan 0.000 0.230 325 P C -0.352 176.995 177.300 0.079 0.000 1.791 325 P CA 0.028 63.161 63.100 0.055 0.000 1.020 325 P CB -0.166 31.554 31.700 0.034 0.000 1.977 326 V N -1.848 118.139 119.914 0.123 0.000 3.114 326 V HA 0.641 4.761 4.120 -0.000 0.000 0.308 326 V C 0.160 176.329 176.094 0.125 0.000 1.168 326 V CA -0.713 61.664 62.300 0.128 0.000 1.015 326 V CB 1.921 33.837 31.823 0.155 0.000 1.050 326 V HN -0.050 nan 8.190 nan 0.000 0.433 327 S N 1.082 116.820 115.700 0.062 0.000 2.937 327 S HA 0.480 4.950 4.470 -0.000 0.000 0.252 327 S C 0.199 174.786 174.600 -0.021 0.000 1.022 327 S CA 0.294 58.503 58.200 0.016 0.000 1.079 327 S CB 0.038 63.242 63.200 0.006 0.000 1.035 327 S HN 1.415 nan 8.310 nan 0.000 0.594 328 S N 0.382 116.072 115.700 -0.016 0.000 2.651 328 S HA 0.543 5.013 4.470 -0.000 0.000 0.279 328 S C -0.932 173.637 174.600 -0.051 0.000 1.148 328 S CA -0.836 57.337 58.200 -0.045 0.000 0.837 328 S CB 1.271 64.459 63.200 -0.021 0.000 1.138 328 S HN 0.225 nan 8.310 nan 0.000 0.478 329 Q N 0.036 119.793 119.800 -0.072 0.000 2.315 329 Q HA 0.390 4.729 4.340 -0.000 0.000 0.289 329 Q C -0.402 175.597 176.000 -0.002 0.000 1.044 329 Q CA 0.146 55.907 55.803 -0.070 0.000 0.920 329 Q CB -0.066 28.628 28.738 -0.074 0.000 1.214 329 Q HN 0.924 nan 8.270 nan 0.000 0.392 330 C N -0.174 119.152 119.300 0.043 0.000 3.312 330 C HA 0.553 5.013 4.460 -0.000 0.000 0.332 330 C C -0.520 174.530 174.990 0.101 0.000 1.340 330 C CA -1.271 57.791 59.018 0.074 0.000 1.265 330 C CB 0.099 27.903 27.740 0.106 0.000 1.563 330 C HN 0.578 nan 8.230 nan 0.000 0.471 331 V N 1.705 121.657 119.914 0.062 0.000 2.572 331 V HA 0.279 4.399 4.120 -0.000 0.000 0.291 331 V C -0.143 176.024 176.094 0.122 0.000 1.039 331 V CA 0.608 62.936 62.300 0.047 0.000 1.055 331 V CB 0.510 32.321 31.823 -0.021 0.000 0.969 331 V HN 0.744 nan 8.190 nan 0.000 0.482 332 F N 4.896 124.835 119.950 -0.018 0.000 2.444 332 F HA 0.617 5.144 4.527 -0.000 0.000 0.342 332 F C 0.384 176.162 175.800 -0.036 0.000 1.121 332 F CA -0.392 57.598 58.000 -0.018 0.000 0.997 332 F CB 1.806 40.801 39.000 -0.008 0.000 1.130 332 F HN 0.505 nan 8.300 nan 0.000 0.454 333 T N 2.153 116.306 114.554 -0.668 0.000 3.209 333 T HA 0.342 4.692 4.350 -0.000 0.000 0.366 333 T C -0.981 173.413 174.700 -0.510 0.000 1.293 333 T CA -0.611 61.252 62.100 -0.396 0.000 1.417 333 T CB 0.423 69.166 68.868 -0.209 0.000 1.013 333 T HN 0.747 nan 8.240 nan 0.000 0.572 334 E N 3.131 123.012 120.200 -0.533 0.000 2.218 334 E HA 0.524 4.873 4.350 -0.000 0.000 0.263 334 E C -0.331 176.208 176.600 -0.101 0.000 0.879 334 E CA -1.057 55.132 56.400 -0.351 0.000 0.762 334 E CB 1.228 30.651 29.700 -0.462 0.000 1.166 334 E HN 0.473 nan 8.360 nan 0.000 0.415 335 L N 5.138 126.321 121.223 -0.066 0.000 2.714 335 L HA -0.131 4.209 4.340 -0.000 0.000 0.301 335 L C 0.055 176.945 176.870 0.033 0.000 1.248 335 L CA 1.664 56.498 54.840 -0.011 0.000 0.885 335 L CB -0.023 42.029 42.059 -0.013 0.000 1.143 335 L HN 0.918 nan 8.230 nan 0.000 0.500 336 D N 1.115 121.545 120.400 0.050 0.000 3.070 336 D HA -0.245 4.395 4.640 -0.000 0.000 0.220 336 D C 0.365 176.767 176.300 0.170 0.000 1.176 336 D CA 1.066 55.117 54.000 0.085 0.000 0.924 336 D CB -1.128 39.709 40.800 0.061 0.000 1.124 336 D HN 0.828 nan 8.370 nan 0.000 0.411 337 A N 0.943 123.872 122.820 0.183 0.000 2.371 337 A HA 0.459 4.779 4.320 -0.000 0.000 0.257 337 A C 0.580 178.308 177.584 0.239 0.000 1.089 337 A CA 0.030 52.211 52.037 0.240 0.000 0.794 337 A CB 0.580 19.811 19.000 0.385 0.000 1.029 337 A HN 0.423 nan 8.150 nan 0.000 0.488 338 H N -0.158 118.945 119.070 0.055 0.000 2.949 338 H HA 0.761 5.317 4.556 -0.000 0.000 0.356 338 H C -1.850 173.488 175.328 0.016 0.000 1.212 338 H CA -1.291 54.773 56.048 0.027 0.000 1.136 338 H CB 1.383 31.150 29.762 0.009 0.000 1.869 338 H HN 0.699 nan 8.280 nan 0.000 0.556 339 L N 1.058 122.294 121.223 0.021 0.000 2.438 339 L HA 0.412 4.752 4.340 -0.000 0.000 0.270 339 L C -1.102 175.799 176.870 0.051 0.000 0.972 339 L CA -0.354 54.467 54.840 -0.032 0.000 0.831 339 L CB 2.172 44.214 42.059 -0.027 0.000 1.273 339 L HN 0.757 nan 8.230 nan 0.000 0.405 340 T N 5.352 119.943 114.554 0.062 0.000 2.733 340 T HA 0.403 4.753 4.350 -0.000 0.000 0.294 340 T C -2.567 172.166 174.700 0.055 0.000 0.956 340 T CA -1.092 61.050 62.100 0.070 0.000 0.987 340 T CB 0.992 69.909 68.868 0.081 0.000 0.920 340 T HN 0.384 nan 8.240 nan 0.000 0.470 341 P HA 0.173 nan 4.420 nan 0.000 0.266 341 P C -0.280 177.051 177.300 0.053 0.000 1.215 341 P CA 0.002 63.137 63.100 0.057 0.000 0.763 341 P CB 0.282 32.020 31.700 0.063 0.000 0.806 342 N N 2.894 121.622 118.700 0.047 0.000 3.126 342 N HA 0.241 4.981 4.740 -0.000 0.000 0.233 342 N C -1.558 173.926 175.510 -0.043 0.000 1.069 342 N CA -0.458 52.612 53.050 0.034 0.000 1.071 342 N CB 1.213 39.732 38.487 0.054 0.000 1.683 342 N HN 0.279 nan 8.380 nan 0.000 0.586 343 I N -0.576 119.942 120.570 -0.087 0.000 3.002 343 I HA 0.549 4.719 4.170 -0.000 0.000 0.310 343 I C -0.268 175.818 176.117 -0.051 0.000 1.087 343 I CA -0.846 60.279 61.300 -0.292 0.000 1.017 343 I CB 1.901 39.504 38.000 -0.662 0.000 1.226 343 I HN 0.431 nan 8.210 nan 0.000 0.443 344 D N 2.896 123.333 120.400 0.061 0.000 2.493 344 D HA 0.208 4.848 4.640 -0.000 0.000 0.240 344 D C 1.204 177.414 176.300 -0.148 0.000 1.142 344 D CA 0.744 54.754 54.000 0.016 0.000 0.872 344 D CB 1.692 42.567 40.800 0.124 0.000 1.173 344 D HN 0.743 nan 8.370 nan 0.000 0.467 345 A N 3.239 125.833 122.820 -0.376 0.000 1.940 345 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 345 A C 2.244 179.701 177.584 -0.212 0.000 1.176 345 A CA 1.733 53.381 52.037 -0.648 0.000 0.631 345 A CB -0.778 17.820 19.000 -0.670 0.000 0.814 345 A HN 0.582 nan 8.150 nan 0.000 0.446 346 S N -0.583 115.044 115.700 -0.122 0.000 2.368 346 S HA -0.078 4.392 4.470 -0.000 0.000 0.225 346 S C 1.893 176.471 174.600 -0.036 0.000 1.030 346 S CA 1.337 59.498 58.200 -0.065 0.000 0.999 346 S CB -0.448 62.701 63.200 -0.084 0.000 0.844 346 S HN 0.516 nan 8.310 nan 0.000 0.459 347 L N -0.145 121.063 121.223 -0.026 0.000 2.046 347 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 347 L C 2.232 179.109 176.870 0.012 0.000 1.077 347 L CA 1.564 56.396 54.840 -0.013 0.000 0.747 347 L CB -0.685 41.398 42.059 0.039 0.000 0.896 347 L HN 0.377 nan 8.230 nan 0.000 0.432 348 F N 1.211 121.087 119.950 -0.123 0.000 2.095 348 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 348 F C 2.575 178.347 175.800 -0.048 0.000 1.104 348 F CA 1.760 59.708 58.000 -0.087 0.000 1.232 348 F CB -0.050 38.901 39.000 -0.082 0.000 0.987 348 F HN -0.127 nan 8.300 nan 0.000 0.475 349 K N -0.067 120.462 120.400 0.215 0.000 2.057 349 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 349 K C 2.067 178.664 176.600 -0.006 0.000 1.049 349 K CA 1.685 58.037 56.287 0.108 0.000 0.931 349 K CB -0.308 32.256 32.500 0.105 0.000 0.714 349 K HN 0.364 nan 8.250 nan 0.000 0.440 350 E N 0.697 120.881 120.200 -0.026 0.000 2.152 350 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 350 E C 2.019 178.582 176.600 -0.061 0.000 0.983 350 E CA 0.589 56.960 56.400 -0.049 0.000 0.818 350 E CB 0.034 29.693 29.700 -0.068 0.000 0.758 350 E HN 0.120 nan 8.360 nan 0.000 0.467 351 L N 0.559 121.720 121.223 -0.103 0.000 2.056 351 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 351 L C 2.341 179.141 176.870 -0.117 0.000 1.078 351 L CA 1.584 56.354 54.840 -0.116 0.000 0.749 351 L CB -0.558 41.386 42.059 -0.190 0.000 0.901 351 L HN -0.104 nan 8.230 nan 0.000 0.433 352 S N -0.579 115.004 115.700 -0.196 0.000 2.382 352 S HA -0.240 4.230 4.470 -0.000 0.000 0.228 352 S C 2.076 176.609 174.600 -0.112 0.000 1.027 352 S CA 1.598 59.689 58.200 -0.182 0.000 0.991 352 S CB -0.330 62.748 63.200 -0.204 0.000 0.823 352 S HN 0.525 nan 8.310 nan 0.000 0.469 353 K N -0.488 119.872 120.400 -0.066 0.000 2.097 353 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 353 K C 2.061 178.626 176.600 -0.058 0.000 1.050 353 K CA 1.450 57.709 56.287 -0.047 0.000 0.938 353 K CB -0.422 32.066 32.500 -0.020 0.000 0.718 353 K HN 0.493 nan 8.250 nan 0.000 0.442 354 Y N 1.601 121.799 120.300 -0.170 0.000 2.145 354 Y HA -0.165 4.385 4.550 -0.000 0.000 0.286 354 Y C 1.834 177.574 175.900 -0.267 0.000 1.145 354 Y CA 1.626 59.614 58.100 -0.187 0.000 1.148 354 Y CB -0.273 38.079 38.460 -0.179 0.000 0.981 354 Y HN 0.001 nan 8.280 nan 0.000 0.507 355 I N -0.102 120.193 120.570 -0.458 0.000 2.315 355 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 355 I C 2.545 178.171 176.117 -0.820 0.000 1.117 355 I CA 1.379 62.202 61.300 -0.797 0.000 1.404 355 I CB -0.369 37.101 38.000 -0.882 0.000 1.071 355 I HN 0.075 nan 8.210 nan 0.000 0.419 356 R N 1.433 121.634 120.500 -0.498 0.000 2.073 356 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 356 R C 2.265 178.404 176.300 -0.269 0.000 1.134 356 R CA 1.887 57.842 56.100 -0.243 0.000 0.952 356 R CB -1.257 29.005 30.300 -0.063 0.000 0.850 356 R HN 0.343 nan 8.270 nan 0.000 0.433 357 G N 1.073 109.715 108.800 -0.262 0.000 2.476 357 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 357 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 357 G C 1.316 176.028 174.900 -0.313 0.000 1.164 357 G CA 1.119 46.081 45.100 -0.230 0.000 0.768 357 G HN 0.266 nan 8.290 nan 0.000 0.560 358 I N 2.274 122.533 120.570 -0.517 0.000 2.226 358 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 358 I C 3.123 178.956 176.117 -0.472 0.000 1.100 358 I CA 1.818 62.814 61.300 -0.507 0.000 1.374 358 I CB -1.318 36.270 38.000 -0.686 0.000 1.057 358 I HN 0.379 nan 8.210 nan 0.000 0.413 359 S N 0.338 115.651 115.700 -0.646 0.000 2.423 359 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 359 S C 1.635 176.150 174.600 -0.142 0.000 1.014 359 S CA 0.851 58.729 58.200 -0.536 0.000 0.965 359 S CB -0.438 62.519 63.200 -0.405 0.000 0.785 359 S HN 0.536 nan 8.310 nan 0.000 0.495 360 E N 0.765 120.885 120.200 -0.134 0.000 2.478 360 E HA 0.201 4.551 4.350 -0.000 0.000 0.194 360 E C -0.270 176.308 176.600 -0.037 0.000 1.045 360 E CA -0.190 56.176 56.400 -0.056 0.000 0.868 360 E CB 0.325 29.993 29.700 -0.053 0.000 0.885 360 E HN 0.303 nan 8.360 nan 0.000 0.505 361 V N 2.212 122.095 119.914 -0.051 0.000 2.673 361 V HA -0.136 3.984 4.120 -0.000 0.000 0.303 361 V C 1.966 178.068 176.094 0.013 0.000 1.046 361 V CA 1.177 63.465 62.300 -0.020 0.000 1.126 361 V CB 1.175 32.983 31.823 -0.026 0.000 0.934 361 V HN 0.390 nan 8.190 nan 0.000 0.487 362 T N 0.883 115.445 114.554 0.014 0.000 2.821 362 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 362 T C 1.239 175.960 174.700 0.034 0.000 1.046 362 T CA 1.398 63.512 62.100 0.023 0.000 1.139 362 T CB -0.213 68.664 68.868 0.016 0.000 0.871 362 T HN 0.765 nan 8.240 nan 0.000 0.454 363 E N 2.081 122.301 120.200 0.032 0.000 2.401 363 E HA -0.107 4.243 4.350 -0.000 0.000 0.199 363 E C 0.825 177.464 176.600 0.065 0.000 1.023 363 E CA 1.234 57.658 56.400 0.040 0.000 0.859 363 E CB -0.428 29.291 29.700 0.033 0.000 0.780 363 E HN 0.972 nan 8.360 nan 0.000 0.523 364 N N -0.780 117.976 118.700 0.094 0.000 2.433 364 N HA 0.078 4.818 4.740 -0.000 0.000 0.270 364 N C 0.659 176.281 175.510 0.188 0.000 1.354 364 N CA -0.147 52.997 53.050 0.157 0.000 0.889 364 N CB 0.581 39.217 38.487 0.248 0.000 1.285 364 N HN -0.277 nan 8.380 nan 0.000 0.503 365 T N -0.366 114.257 114.554 0.114 0.000 2.565 365 T HA -0.178 4.172 4.350 -0.000 0.000 0.265 365 T C 1.709 176.477 174.700 0.114 0.000 1.082 365 T CA 2.196 64.357 62.100 0.102 0.000 1.173 365 T CB -0.704 68.199 68.868 0.060 0.000 0.864 365 T HN 0.625 nan 8.240 nan 0.000 0.425 366 G N 0.873 109.716 108.800 0.072 0.000 2.985 366 G HA2 0.003 3.963 3.960 -0.000 0.000 0.209 366 G HA3 0.003 3.963 3.960 -0.000 0.000 0.209 366 G C 1.433 176.346 174.900 0.022 0.000 1.165 366 G CA -0.096 45.034 45.100 0.049 0.000 0.776 366 G HN 0.314 nan 8.290 nan 0.000 0.541 367 K N 0.090 120.504 120.400 0.024 0.000 2.217 367 K HA 0.082 4.402 4.320 -0.000 0.000 0.202 367 K C -0.121 176.284 176.600 -0.326 0.000 1.051 367 K CA 0.329 56.502 56.287 -0.189 0.000 0.952 367 K CB -0.040 32.346 32.500 -0.189 0.000 0.736 367 K HN 0.353 nan 8.250 nan 0.000 0.453 368 F N 0.211 120.221 119.950 0.100 0.000 2.458 368 F HA 0.288 4.815 4.527 -0.000 0.000 0.330 368 F C 0.591 176.442 175.800 0.085 0.000 1.082 368 F CA -1.136 56.947 58.000 0.139 0.000 0.995 368 F CB 1.653 40.782 39.000 0.215 0.000 1.170 368 F HN -0.314 nan 8.300 nan 0.000 0.478 369 S N 2.594 118.443 115.700 0.247 0.000 2.472 369 S HA 0.772 5.242 4.470 -0.000 0.000 0.303 369 S C -1.070 173.589 174.600 0.099 0.000 1.099 369 S CA -0.512 57.768 58.200 0.134 0.000 1.077 369 S CB 0.446 63.685 63.200 0.065 0.000 1.031 369 S HN 0.367 nan 8.310 nan 0.000 0.487 370 I N 5.130 125.697 120.570 -0.005 0.000 2.339 370 I HA 0.500 4.670 4.170 -0.000 0.000 0.290 370 I C -0.372 175.653 176.117 -0.153 0.000 0.994 370 I CA -0.494 60.685 61.300 -0.200 0.000 1.191 370 I CB 1.285 39.148 38.000 -0.229 0.000 1.343 370 I HN 0.623 nan 8.210 nan 0.000 0.458 371 I N 5.798 126.265 120.570 -0.172 0.000 2.436 371 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 371 I C -0.253 175.801 176.117 -0.105 0.000 1.010 371 I CA -0.643 60.600 61.300 -0.096 0.000 1.098 371 I CB 1.578 39.551 38.000 -0.045 0.000 1.266 371 I HN 0.490 nan 8.210 nan 0.000 0.434 372 E N 5.060 125.217 120.200 -0.071 0.000 2.166 372 E HA 0.560 4.910 4.350 -0.000 0.000 0.275 372 E C -1.004 175.586 176.600 -0.016 0.000 0.941 372 E CA -0.556 55.815 56.400 -0.048 0.000 0.784 372 E CB 2.108 31.783 29.700 -0.041 0.000 1.115 372 E HN 0.662 nan 8.360 nan 0.000 0.399 373 S N 2.540 118.240 115.700 0.000 0.000 2.564 373 S HA 0.445 4.915 4.470 -0.000 0.000 0.274 373 S C -0.739 173.873 174.600 0.021 0.000 1.124 373 S CA -1.099 57.108 58.200 0.012 0.000 0.869 373 S CB 1.757 64.967 63.200 0.017 0.000 1.105 373 S HN 0.439 nan 8.310 nan 0.000 0.472 374 Q N 1.235 121.048 119.800 0.022 0.000 2.320 374 Q HA 0.627 4.967 4.340 -0.000 0.000 0.268 374 Q C -0.923 175.093 176.000 0.027 0.000 1.023 374 Q CA -0.528 55.291 55.803 0.025 0.000 0.744 374 Q CB 2.166 30.918 28.738 0.023 0.000 1.246 374 Q HN 0.897 nan 8.270 nan 0.000 0.462 375 T N -0.743 113.829 114.554 0.031 0.000 2.906 375 T HA 0.637 4.987 4.350 -0.000 0.000 0.295 375 T C -0.777 173.945 174.700 0.037 0.000 1.075 375 T CA -1.039 61.080 62.100 0.033 0.000 1.005 375 T CB 2.228 71.117 68.868 0.036 0.000 1.136 375 T HN 0.476 nan 8.240 nan 0.000 0.498 376 R N 1.067 121.589 120.500 0.037 0.000 2.439 376 R HA 0.473 4.813 4.340 -0.000 0.000 0.310 376 R C -1.736 174.587 176.300 0.039 0.000 0.955 376 R CA -0.505 55.620 56.100 0.042 0.000 0.853 376 R CB 1.023 31.344 30.300 0.035 0.000 1.171 376 R HN 0.666 nan 8.270 nan 0.000 0.449 377 D N 2.255 122.678 120.400 0.038 0.000 2.349 377 D HA 0.215 4.855 4.640 -0.000 0.000 0.232 377 D C -0.867 175.436 176.300 0.005 0.000 1.071 377 D CA 0.087 54.108 54.000 0.034 0.000 0.832 377 D CB 1.913 42.735 40.800 0.037 0.000 1.086 377 D HN 0.512 nan 8.370 nan 0.000 0.504 378 S N 0.444 116.134 115.700 -0.015 0.000 2.502 378 S HA 0.624 5.094 4.470 -0.000 0.000 0.304 378 S C -0.388 174.066 174.600 -0.243 0.000 1.097 378 S CA -0.874 57.230 58.200 -0.159 0.000 1.045 378 S CB 1.582 64.658 63.200 -0.206 0.000 1.019 378 S HN 0.099 nan 8.310 nan 0.000 0.481 379 V N 3.826 123.570 119.914 -0.283 0.000 2.383 379 V HA 0.385 4.505 4.120 -0.000 0.000 0.275 379 V C -1.266 174.649 176.094 -0.299 0.000 1.036 379 V CA -0.460 61.754 62.300 -0.144 0.000 0.889 379 V CB 0.061 31.864 31.823 -0.034 0.000 0.985 379 V HN 0.887 nan 8.190 nan 0.000 0.459 380 Y N 4.120 124.467 120.300 0.078 0.000 2.377 380 Y HA 0.598 5.148 4.550 -0.000 0.000 0.339 380 Y C 0.716 176.637 175.900 0.034 0.000 1.011 380 Y CA -0.890 57.233 58.100 0.039 0.000 1.093 380 Y CB 1.309 39.684 38.460 -0.141 0.000 1.201 380 Y HN 0.450 nan 8.280 nan 0.000 0.455 381 R N 1.430 122.008 120.500 0.131 0.000 2.404 381 R HA 0.321 4.661 4.340 -0.000 0.000 0.291 381 R C 0.736 176.995 176.300 -0.069 0.000 1.025 381 R CA -0.304 55.679 56.100 -0.195 0.000 0.991 381 R CB 1.358 31.524 30.300 -0.224 0.000 1.053 381 R HN 0.729 nan 8.270 nan 0.000 0.479 382 V N 0.014 119.834 119.914 -0.156 0.000 2.685 382 V HA 0.191 4.311 4.120 -0.000 0.000 0.244 382 V C 1.102 177.173 176.094 -0.038 0.000 1.054 382 V CA 0.845 63.130 62.300 -0.024 0.000 1.076 382 V CB -0.552 31.251 31.823 -0.033 0.000 0.725 382 V HN 0.737 nan 8.190 nan 0.000 0.467 390 R N 1.096 121.386 120.500 -0.350 0.000 2.668 390 R HA 0.752 5.092 4.340 -0.000 0.000 0.279 390 R C -0.755 175.210 176.300 -0.558 0.000 0.976 390 R CA -0.635 55.286 56.100 -0.298 0.000 0.978 390 R CB 1.279 31.500 30.300 -0.131 0.000 1.133 390 R HN 0.287 nan 8.270 nan 0.000 0.484 391 F N 2.776 122.723 119.950 -0.006 0.000 2.427 391 F HA 0.377 4.904 4.527 -0.000 0.000 0.348 391 F C -0.165 175.623 175.800 -0.019 0.000 1.125 391 F CA -0.712 57.289 58.000 0.003 0.000 0.989 391 F CB 1.024 40.027 39.000 0.005 0.000 1.165 391 F HN 0.055 nan 8.300 nan 0.000 0.442 392 L N 4.057 125.357 121.223 0.129 0.000 2.289 392 L HA 0.589 4.929 4.340 -0.000 0.000 0.285 392 L C 0.028 177.037 176.870 0.232 0.000 1.049 392 L CA -0.792 54.090 54.840 0.069 0.000 0.804 392 L CB 1.730 43.742 42.059 -0.077 0.000 1.195 392 L HN 0.592 nan 8.230 nan 0.000 0.428 393 R N 4.025 124.642 120.500 0.195 0.000 2.343 393 R HA 0.561 4.901 4.340 -0.000 0.000 0.320 393 R C -1.114 175.396 176.300 0.350 0.000 0.956 393 R CA -0.545 55.686 56.100 0.219 0.000 0.836 393 R CB 1.574 31.941 30.300 0.110 0.000 1.151 393 R HN 0.680 nan 8.270 nan 0.000 0.450 394 M N 3.153 122.937 119.600 0.306 0.000 2.294 394 M HA 0.327 4.807 4.480 -0.000 0.000 0.335 394 M C -1.149 175.219 176.300 0.112 0.000 1.079 394 M CA -0.293 55.130 55.300 0.205 0.000 0.982 394 M CB 1.986 34.546 32.600 -0.066 0.000 1.651 394 M HN 0.517 nan 8.290 nan 0.000 0.437 395 S N 2.451 118.208 115.700 0.095 0.000 2.480 395 S HA 0.571 5.041 4.470 -0.000 0.000 0.286 395 S C -0.698 173.926 174.600 0.040 0.000 1.180 395 S CA -0.565 57.674 58.200 0.065 0.000 1.075 395 S CB 1.509 64.750 63.200 0.068 0.000 0.996 395 S HN 0.709 nan 8.310 nan 0.000 0.487 396 T N 2.381 116.955 114.554 0.034 0.000 2.812 396 T HA 0.244 4.594 4.350 -0.000 0.000 0.282 396 T C -0.649 174.065 174.700 0.024 0.000 0.990 396 T CA -0.708 61.406 62.100 0.023 0.000 0.960 396 T CB 1.155 70.035 68.868 0.020 0.000 0.948 396 T HN 0.575 nan 8.240 nan 0.000 0.438 397 D N 2.552 122.965 120.400 0.021 0.000 2.390 397 D HA 0.112 4.752 4.640 -0.000 0.000 0.249 397 D C 0.885 177.195 176.300 0.017 0.000 1.144 397 D CA -0.147 53.865 54.000 0.020 0.000 0.880 397 D CB 0.818 41.629 40.800 0.017 0.000 1.182 397 D HN 0.490 nan 8.370 nan 0.000 0.451 398 I N 3.266 123.846 120.570 0.018 0.000 3.251 398 I HA -0.131 4.039 4.170 -0.000 0.000 0.277 398 I C 2.116 178.241 176.117 0.012 0.000 1.268 398 I CA 0.269 61.578 61.300 0.015 0.000 1.449 398 I CB 0.100 38.111 38.000 0.018 0.000 1.083 398 I HN 0.312 nan 8.210 nan 0.000 0.464 399 K N 0.913 121.320 120.400 0.011 0.000 2.019 399 K HA -0.017 4.303 4.320 -0.000 0.000 0.209 399 K C 1.129 177.734 176.600 0.008 0.000 1.032 399 K CA 1.507 57.799 56.287 0.009 0.000 0.947 399 K CB -0.134 32.372 32.500 0.009 0.000 0.757 399 K HN 0.213 nan 8.250 nan 0.000 0.444 400 T N -0.120 114.439 114.554 0.008 0.000 3.419 400 T HA 0.208 4.558 4.350 -0.000 0.000 0.228 400 T C 0.858 175.562 174.700 0.006 0.000 0.939 400 T CA -0.185 61.919 62.100 0.007 0.000 0.992 400 T CB 0.007 68.879 68.868 0.007 0.000 1.186 400 T HN 0.383 nan 8.240 nan 0.000 0.612 401 G N 3.130 111.934 108.800 0.006 0.000 2.252 401 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.308 401 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.308 401 G C 0.487 175.389 174.900 0.002 0.000 0.688 401 G CA 0.012 45.115 45.100 0.005 0.000 0.745 401 G HN 0.925 nan 8.290 nan 0.000 0.489 402 R N -0.986 119.517 120.500 0.004 0.000 2.298 402 R HA 0.466 4.806 4.340 -0.000 0.000 0.310 402 R C 0.199 176.501 176.300 0.004 0.000 1.068 402 R CA -0.760 55.342 56.100 0.003 0.000 0.957 402 R CB 1.527 31.832 30.300 0.008 0.000 1.003 402 R HN 0.300 nan 8.270 nan 0.000 0.454 403 V N 2.962 122.871 119.914 -0.007 0.000 2.439 403 V HA 0.280 4.400 4.120 -0.000 0.000 0.271 403 V C 1.014 177.118 176.094 0.017 0.000 1.040 403 V CA 0.520 62.813 62.300 -0.011 0.000 1.002 403 V CB 0.568 32.352 31.823 -0.065 0.000 1.000 403 V HN 0.928 nan 8.190 nan 0.000 0.477 404 G N 4.712 113.531 108.800 0.033 0.000 2.662 404 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.215 404 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.215 404 G C 0.559 175.503 174.900 0.073 0.000 1.310 404 G CA 0.305 45.434 45.100 0.048 0.000 0.849 404 G HN 0.782 nan 8.290 nan 0.000 0.568 405 Q N -0.552 119.302 119.800 0.090 0.000 2.256 405 Q HA 0.483 4.823 4.340 -0.000 0.000 0.257 405 Q C -1.900 174.232 176.000 0.220 0.000 0.936 405 Q CA -0.807 55.071 55.803 0.124 0.000 0.903 405 Q CB 1.603 30.399 28.738 0.096 0.000 1.263 405 Q HN 0.200 nan 8.270 nan 0.000 0.440 406 F N 6.284 126.237 119.950 0.005 0.000 2.513 406 F HA 0.477 5.004 4.527 0.000 0.000 0.358 406 F C -1.197 174.585 175.800 -0.030 0.000 1.118 406 F CA -1.276 56.720 58.000 -0.005 0.000 1.037 406 F CB 0.397 39.395 39.000 -0.002 0.000 1.276 406 F HN 0.493 nan 8.300 nan 0.000 0.446 407 I N 1.098 121.661 120.570 -0.011 0.000 3.174 407 I HA 0.613 4.783 4.170 -0.000 0.000 0.313 407 I C -1.398 174.610 176.117 -0.181 0.000 1.155 407 I CA -1.005 60.196 61.300 -0.165 0.000 0.977 407 I CB 2.402 40.357 38.000 -0.076 0.000 1.248 407 I HN 0.465 nan 8.210 nan 0.000 0.453 408 E N 2.872 122.952 120.200 -0.199 0.000 2.113 408 E HA 0.321 4.671 4.350 -0.000 0.000 0.273 408 E C -1.176 175.352 176.600 -0.119 0.000 0.924 408 E CA -0.802 55.516 56.400 -0.138 0.000 0.764 408 E CB 1.358 30.966 29.700 -0.153 0.000 1.104 408 E HN 0.583 nan 8.360 nan 0.000 0.406 409 K N 4.160 124.502 120.400 -0.097 0.000 2.234 409 K HA 0.260 4.580 4.320 -0.000 0.000 0.277 409 K C -0.881 175.579 176.600 -0.233 0.000 1.038 409 K CA -0.710 55.488 56.287 -0.148 0.000 0.888 409 K CB 0.572 32.990 32.500 -0.137 0.000 1.091 409 K HN 0.329 nan 8.250 nan 0.000 0.467 410 R N 3.355 123.722 120.500 -0.221 0.000 2.393 410 R HA 0.206 4.546 4.340 -0.000 0.000 0.315 410 R C -0.940 175.232 176.300 -0.213 0.000 0.952 410 R CA -0.826 55.157 56.100 -0.194 0.000 0.842 410 R CB 0.840 31.095 30.300 -0.075 0.000 1.163 410 R HN 0.710 nan 8.270 nan 0.000 0.450 411 H N 0.935 120.025 119.070 0.034 0.000 2.878 411 H HA 0.085 4.641 4.556 -0.000 0.000 0.290 411 H C 1.183 176.537 175.328 0.045 0.000 1.065 411 H CA -0.260 55.815 56.048 0.046 0.000 1.477 411 H CB 1.025 30.816 29.762 0.048 0.000 1.484 411 H HN 0.237 nan 8.280 nan 0.000 0.504 412 V N 2.460 122.456 119.914 0.137 0.000 2.581 412 V HA 0.269 4.389 4.120 -0.000 0.000 0.240 412 V C 1.056 177.212 176.094 0.103 0.000 1.054 412 V CA 1.197 63.540 62.300 0.072 0.000 1.076 412 V CB -0.022 31.800 31.823 -0.001 0.000 0.748 412 V HN 0.865 nan 8.190 nan 0.000 0.474 413 A N -0.023 122.895 122.820 0.163 0.000 2.581 413 A HA 0.789 5.109 4.320 -0.000 0.000 0.290 413 A C -1.712 176.126 177.584 0.423 0.000 1.119 413 A CA -0.547 51.650 52.037 0.267 0.000 0.670 413 A CB 1.637 20.736 19.000 0.165 0.000 1.280 413 A HN 0.361 nan 8.150 nan 0.000 0.425 414 Q N 0.067 120.158 119.800 0.484 0.000 2.426 414 Q HA 0.767 5.107 4.340 -0.000 0.000 0.278 414 Q C -2.059 173.967 176.000 0.044 0.000 1.007 414 Q CA -0.744 55.239 55.803 0.300 0.000 0.850 414 Q CB 1.740 30.555 28.738 0.129 0.000 1.427 414 Q HN 0.625 nan 8.270 nan 0.000 0.391 415 L N 2.230 123.253 121.223 -0.334 0.000 2.362 415 L HA 0.604 4.944 4.340 -0.000 0.000 0.271 415 L C -1.136 175.595 176.870 -0.232 0.000 1.002 415 L CA -1.165 53.389 54.840 -0.477 0.000 0.818 415 L CB 1.994 43.481 42.059 -0.953 0.000 1.298 415 L HN 0.614 nan 8.230 nan 0.000 0.420 416 L N 4.347 125.503 121.223 -0.110 0.000 2.305 416 L HA 0.407 4.747 4.340 -0.000 0.000 0.284 416 L C -1.092 175.788 176.870 0.017 0.000 1.013 416 L CA -0.790 54.039 54.840 -0.018 0.000 0.819 416 L CB 1.761 43.885 42.059 0.108 0.000 1.227 416 L HN 0.323 nan 8.230 nan 0.000 0.417 417 L N 4.370 125.577 121.223 -0.026 0.000 2.283 417 L HA 0.309 4.649 4.340 -0.000 0.000 0.281 417 L C -0.354 176.537 176.870 0.036 0.000 1.033 417 L CA -0.297 54.541 54.840 -0.003 0.000 0.848 417 L CB 0.498 42.509 42.059 -0.081 0.000 1.226 417 L HN 0.299 nan 8.230 nan 0.000 0.429 418 Y N 2.821 123.095 120.300 -0.045 0.000 2.465 418 Y HA 0.293 4.843 4.550 -0.000 0.000 0.331 418 Y C 0.129 175.990 175.900 -0.064 0.000 1.102 418 Y CA -0.222 57.812 58.100 -0.111 0.000 1.358 418 Y CB 0.712 39.078 38.460 -0.156 0.000 1.213 418 Y HN 0.610 nan 8.280 nan 0.000 0.525 419 S N 8.891 124.220 115.700 -0.618 0.000 2.399 419 S HA 0.214 4.684 4.470 -0.000 0.000 0.215 419 S C -2.169 172.041 174.600 -0.651 0.000 1.456 419 S CA -0.941 56.972 58.200 -0.479 0.000 1.199 419 S CB 1.258 64.335 63.200 -0.206 0.000 1.063 419 S HN 0.656 nan 8.310 nan 0.000 0.476 420 P HA 0.072 nan 4.420 nan 0.000 0.241 420 P C 0.486 177.621 177.300 -0.275 0.000 1.191 420 P CA 0.379 63.131 63.100 -0.579 0.000 0.771 420 P CB 0.249 31.681 31.700 -0.447 0.000 0.929 421 K N -0.452 119.820 120.400 -0.213 0.000 2.426 421 K HA 0.088 4.408 4.320 -0.000 0.000 0.193 421 K C 0.550 177.076 176.600 -0.124 0.000 1.028 421 K CA 0.296 56.503 56.287 -0.133 0.000 1.047 421 K CB 0.211 32.650 32.500 -0.101 0.000 0.821 421 K HN 0.252 nan 8.250 nan 0.000 0.513 422 D N -1.004 119.306 120.400 -0.149 0.000 2.340 422 D HA 0.085 4.725 4.640 -0.000 0.000 0.243 422 D C 0.655 176.862 176.300 -0.154 0.000 0.988 422 D CA -0.117 53.816 54.000 -0.111 0.000 0.959 422 D CB 2.007 42.771 40.800 -0.059 0.000 1.226 422 D HN -0.099 nan 8.370 nan 0.000 0.509 423 S N -0.387 115.203 115.700 -0.183 0.000 2.428 423 S HA -0.069 4.401 4.470 -0.000 0.000 0.230 423 S C 0.368 174.603 174.600 -0.608 0.000 1.014 423 S CA 0.739 58.698 58.200 -0.401 0.000 0.957 423 S CB -0.141 62.777 63.200 -0.470 0.000 0.784 423 S HN 0.448 nan 8.310 nan 0.000 0.499 424 Y N 1.464 121.779 120.300 0.025 0.000 2.462 424 Y HA 0.514 5.064 4.550 0.000 0.000 0.346 424 Y C -0.033 175.911 175.900 0.073 0.000 0.976 424 Y CA -1.399 56.750 58.100 0.083 0.000 1.044 424 Y CB 1.183 39.760 38.460 0.194 0.000 1.230 424 Y HN -0.033 nan 8.280 nan 0.000 0.455 425 D N 1.179 121.688 120.400 0.181 0.000 2.451 425 D HA 0.412 5.052 4.640 -0.000 0.000 0.259 425 D C -0.730 175.588 176.300 0.031 0.000 1.201 425 D CA -0.180 53.859 54.000 0.065 0.000 1.028 425 D CB 1.851 42.672 40.800 0.036 0.000 1.095 425 D HN 0.340 nan 8.370 nan 0.000 0.539 426 V N -1.844 118.002 119.914 -0.113 0.000 2.735 426 V HA 0.586 4.706 4.120 -0.000 0.000 0.310 426 V C -0.931 175.046 176.094 -0.195 0.000 1.061 426 V CA -0.791 61.334 62.300 -0.291 0.000 0.913 426 V CB 2.082 33.603 31.823 -0.503 0.000 1.005 426 V HN 0.467 nan 8.190 nan 0.000 0.428 427 K N 4.833 125.110 120.400 -0.204 0.000 2.323 427 K HA 0.679 4.999 4.320 -0.000 0.000 0.259 427 K C -1.252 175.280 176.600 -0.112 0.000 0.947 427 K CA -0.788 55.426 56.287 -0.121 0.000 0.819 427 K CB 1.740 34.205 32.500 -0.060 0.000 1.109 427 K HN 0.867 nan 8.250 nan 0.000 0.429 428 I N 4.191 124.697 120.570 -0.107 0.000 2.307 428 I HA 0.145 4.315 4.170 -0.000 0.000 0.289 428 I C -0.257 175.914 176.117 0.090 0.000 1.021 428 I CA -0.479 60.810 61.300 -0.018 0.000 1.224 428 I CB 1.462 39.402 38.000 -0.099 0.000 1.376 428 I HN 0.631 nan 8.210 nan 0.000 0.470 429 S N 7.340 123.165 115.700 0.208 0.000 2.503 429 S HA 0.697 5.167 4.470 -0.000 0.000 0.301 429 S C -0.904 173.888 174.600 0.319 0.000 1.087 429 S CA -0.803 57.569 58.200 0.286 0.000 1.042 429 S CB 2.194 65.509 63.200 0.191 0.000 1.043 429 S HN 0.560 nan 8.310 nan 0.000 0.489 430 L N 3.457 124.885 121.223 0.343 0.000 2.298 430 L HA 0.609 4.949 4.340 -0.000 0.000 0.284 430 L C -1.078 175.864 176.870 0.120 0.000 1.013 430 L CA -0.359 54.572 54.840 0.153 0.000 0.824 430 L CB 1.044 43.103 42.059 0.001 0.000 1.221 430 L HN 0.768 nan 8.230 nan 0.000 0.418 431 N N 4.883 123.639 118.700 0.093 0.000 2.469 431 N HA 0.620 5.360 4.740 -0.000 0.000 0.286 431 N C -1.339 174.186 175.510 0.025 0.000 1.275 431 N CA -0.515 52.573 53.050 0.064 0.000 0.790 431 N CB 2.370 40.899 38.487 0.071 0.000 1.446 431 N HN 0.412 nan 8.380 nan 0.000 0.501 432 L N 0.858 122.079 121.223 -0.003 0.000 2.341 432 L HA 0.405 4.745 4.340 -0.000 0.000 0.278 432 L C 0.006 176.870 176.870 -0.010 0.000 1.005 432 L CA -0.498 54.355 54.840 0.021 0.000 0.818 432 L CB 1.638 43.707 42.059 0.016 0.000 1.259 432 L HN 0.317 nan 8.230 nan 0.000 0.418 433 E N 5.070 125.286 120.200 0.027 0.000 2.042 433 E HA 0.318 4.668 4.350 -0.000 0.000 0.260 433 E C -0.985 175.512 176.600 -0.170 0.000 0.975 433 E CA -0.341 56.037 56.400 -0.037 0.000 0.799 433 E CB 1.017 30.728 29.700 0.019 0.000 1.131 433 E HN 0.431 nan 8.360 nan 0.000 0.423 434 L N 5.157 126.224 121.223 -0.259 0.000 2.315 434 L HA 0.274 4.614 4.340 -0.000 0.000 0.283 434 L C -2.116 174.494 176.870 -0.434 0.000 1.089 434 L CA -2.152 52.403 54.840 -0.475 0.000 0.833 434 L CB 0.035 41.900 42.059 -0.323 0.000 1.170 434 L HN 0.152 nan 8.230 nan 0.000 0.442 435 P HA 0.052 nan 4.420 nan 0.000 0.271 435 P C -0.191 176.924 177.300 -0.308 0.000 1.220 435 P CA -0.266 62.636 63.100 -0.330 0.000 0.768 435 P CB 0.660 32.203 31.700 -0.261 0.000 0.848 436 V N 6.571 126.281 119.914 -0.340 0.000 2.763 436 V HA -0.006 4.114 4.120 -0.000 0.000 0.306 436 V C -0.943 175.026 176.094 -0.208 0.000 1.059 436 V CA -0.323 61.751 62.300 -0.378 0.000 1.138 436 V CB -0.212 31.142 31.823 -0.782 0.000 0.940 436 V HN 0.650 nan 8.190 nan 0.000 0.489 437 P HA 0.155 nan 4.420 nan 0.000 0.196 437 P C 0.979 178.260 177.300 -0.032 0.000 1.151 437 P CA 1.165 64.217 63.100 -0.079 0.000 0.857 437 P CB 0.112 31.771 31.700 -0.068 0.000 0.703 438 D N -1.983 118.408 120.400 -0.015 0.000 2.417 438 D HA 0.027 4.667 4.640 -0.000 0.000 0.207 438 D C 0.742 177.061 176.300 0.031 0.000 1.075 438 D CA -0.158 53.846 54.000 0.008 0.000 0.851 438 D CB -0.592 40.209 40.800 0.001 0.000 0.976 438 D HN 0.042 nan 8.370 nan 0.000 0.505 439 N N 1.478 120.205 118.700 0.044 0.000 2.438 439 N HA 0.341 5.081 4.740 -0.000 0.000 0.267 439 N C -0.635 174.995 175.510 0.200 0.000 1.222 439 N CA 0.666 53.781 53.050 0.108 0.000 0.930 439 N CB 0.210 38.780 38.487 0.138 0.000 1.083 439 N HN 0.555 nan 8.380 nan 0.000 0.476 440 D N 3.669 124.156 120.400 0.145 0.000 2.302 440 D HA 0.179 4.819 4.640 -0.000 0.000 0.248 440 D C -1.551 174.882 176.300 0.221 0.000 1.094 440 D CA -1.282 52.812 54.000 0.156 0.000 0.897 440 D CB 0.595 41.427 40.800 0.054 0.000 1.200 440 D HN 0.313 nan 8.370 nan 0.000 0.429 441 P HA -0.049 nan 4.420 nan 0.000 0.210 441 P C -1.239 175.976 177.300 -0.140 0.000 1.192 441 P CA 1.752 64.775 63.100 -0.127 0.000 0.913 441 P CB -0.884 30.678 31.700 -0.231 0.000 0.774 442 P HA -0.098 nan 4.420 nan 0.000 0.219 442 P C 1.327 178.573 177.300 -0.090 0.000 1.150 442 P CA 1.479 64.525 63.100 -0.090 0.000 0.814 442 P CB -0.119 31.547 31.700 -0.057 0.000 0.787 443 E N 0.090 120.239 120.200 -0.085 0.000 2.028 443 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 443 E C 2.284 178.772 176.600 -0.185 0.000 0.984 443 E CA 0.861 57.198 56.400 -0.104 0.000 0.800 443 E CB -0.227 29.427 29.700 -0.078 0.000 0.758 443 E HN 0.027 nan 8.360 nan 0.000 0.448 444 K N 0.179 120.406 120.400 -0.289 0.000 2.062 444 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 444 K C 1.247 177.376 176.600 -0.785 0.000 1.051 444 K CA 1.323 57.246 56.287 -0.607 0.000 0.941 444 K CB 0.092 32.070 32.500 -0.871 0.000 0.719 444 K HN 0.251 nan 8.250 nan 0.000 0.440 445 Y N -0.274 119.862 120.300 -0.273 0.000 2.500 445 Y HA 0.234 4.784 4.550 0.000 0.000 0.246 445 Y C 1.747 177.478 175.900 -0.281 0.000 1.146 445 Y CA -0.247 57.596 58.100 -0.429 0.000 1.230 445 Y CB 0.507 38.326 38.460 -1.068 0.000 1.214 445 Y HN -0.095 nan 8.280 nan 0.000 0.526 446 K N 0.464 120.824 120.400 -0.067 0.000 2.217 446 K HA -0.145 4.175 4.320 -0.000 0.000 0.202 446 K C 2.353 178.966 176.600 0.022 0.000 1.051 446 K CA 1.200 57.486 56.287 -0.001 0.000 0.952 446 K CB 0.048 32.536 32.500 -0.021 0.000 0.736 446 K HN 0.224 nan 8.250 nan 0.000 0.453 447 S N 0.184 115.876 115.700 -0.014 0.000 2.343 447 S HA -0.172 4.298 4.470 -0.000 0.000 0.219 447 S C 0.991 175.620 174.600 0.049 0.000 1.033 447 S CA 0.930 59.129 58.200 -0.003 0.000 1.014 447 S CB -0.139 63.030 63.200 -0.051 0.000 0.915 447 S HN 0.361 nan 8.310 nan 0.000 0.435 448 Q N 1.488 121.341 119.800 0.087 0.000 2.256 448 Q HA 0.452 4.792 4.340 -0.000 0.000 0.232 448 Q C -0.513 175.646 176.000 0.264 0.000 0.965 448 Q CA -0.059 55.840 55.803 0.161 0.000 0.908 448 Q CB 1.424 30.267 28.738 0.176 0.000 1.209 448 Q HN 0.485 nan 8.270 nan 0.000 0.489 449 S N 1.956 117.779 115.700 0.204 0.000 2.457 449 S HA 0.661 5.131 4.470 -0.000 0.000 0.289 449 S C -2.385 172.290 174.600 0.125 0.000 1.163 449 S CA -1.358 56.934 58.200 0.154 0.000 1.078 449 S CB 0.781 64.028 63.200 0.079 0.000 0.987 449 S HN 0.433 nan 8.310 nan 0.000 0.482 450 P HA 0.146 nan 4.420 nan 0.000 0.269 450 P C 0.780 178.013 177.300 -0.112 0.000 1.217 450 P CA -0.442 62.453 63.100 -0.340 0.000 0.783 450 P CB 0.215 31.582 31.700 -0.556 0.000 0.898 451 I N -1.686 118.837 120.570 -0.078 0.000 3.793 451 I HA 0.217 4.387 4.170 -0.000 0.000 0.315 451 I C -0.131 175.977 176.117 -0.015 0.000 1.275 451 I CA 0.104 61.410 61.300 0.009 0.000 1.214 451 I CB -0.099 37.964 38.000 0.104 0.000 1.018 451 I HN 0.231 nan 8.210 nan 0.000 0.439 452 S N -0.364 115.299 115.700 -0.062 0.000 2.578 452 S HA 0.511 4.981 4.470 -0.000 0.000 0.285 452 S C -1.189 173.377 174.600 -0.057 0.000 1.126 452 S CA -0.918 57.258 58.200 -0.041 0.000 0.878 452 S CB 1.026 64.202 63.200 -0.040 0.000 1.091 452 S HN 0.355 nan 8.310 nan 0.000 0.450 453 E N 1.395 121.601 120.200 0.011 0.000 2.272 453 E HA 0.548 4.898 4.350 -0.000 0.000 0.269 453 E C -1.030 175.646 176.600 0.127 0.000 0.877 453 E CA -1.026 55.401 56.400 0.046 0.000 0.755 453 E CB 2.020 31.749 29.700 0.049 0.000 1.192 453 E HN 0.492 nan 8.360 nan 0.000 0.422 454 R N 1.742 122.287 120.500 0.075 0.000 2.439 454 R HA 0.357 4.697 4.340 -0.000 0.000 0.310 454 R C -0.711 175.625 176.300 0.059 0.000 0.955 454 R CA -0.664 55.454 56.100 0.030 0.000 0.853 454 R CB 1.936 32.232 30.300 -0.007 0.000 1.171 454 R HN 0.394 nan 8.270 nan 0.000 0.449 455 T N 3.239 117.833 114.554 0.067 0.000 2.832 455 T HA 0.224 4.574 4.350 -0.000 0.000 0.296 455 T C -0.136 174.567 174.700 0.005 0.000 0.968 455 T CA -0.009 62.133 62.100 0.069 0.000 1.107 455 T CB 0.587 69.547 68.868 0.153 0.000 0.916 455 T HN 0.242 nan 8.240 nan 0.000 0.517 456 K N 2.888 123.298 120.400 0.017 0.000 2.579 456 K HA 0.273 4.593 4.320 -0.000 0.000 0.250 456 K C -1.091 175.525 176.600 0.026 0.000 0.952 456 K CA -0.747 55.548 56.287 0.014 0.000 0.857 456 K CB 1.265 33.782 32.500 0.028 0.000 1.123 456 K HN 0.394 nan 8.250 nan 0.000 0.433 457 D N 3.287 123.702 120.400 0.024 0.000 2.359 457 D HA 0.178 4.818 4.640 -0.000 0.000 0.230 457 D C -0.903 175.444 176.300 0.078 0.000 1.118 457 D CA -0.369 53.658 54.000 0.044 0.000 0.844 457 D CB 0.684 41.506 40.800 0.037 0.000 1.059 457 D HN 0.416 nan 8.370 nan 0.000 0.493 458 R N 2.852 123.392 120.500 0.066 0.000 2.750 458 R HA 0.623 4.963 4.340 -0.000 0.000 0.281 458 R C -1.642 174.681 176.300 0.039 0.000 0.972 458 R CA -0.820 55.325 56.100 0.076 0.000 0.912 458 R CB 1.631 31.968 30.300 0.062 0.000 1.187 458 R HN 0.179 nan 8.270 nan 0.000 0.464 459 V N 2.560 122.491 119.914 0.030 0.000 2.487 459 V HA 0.437 4.557 4.120 -0.000 0.000 0.298 459 V C -0.673 175.375 176.094 -0.077 0.000 1.028 459 V CA -0.655 61.605 62.300 -0.066 0.000 0.860 459 V CB 1.871 33.662 31.823 -0.053 0.000 0.991 459 V HN 0.842 nan 8.190 nan 0.000 0.427 460 S N 3.713 119.319 115.700 -0.156 0.000 2.532 460 S HA 0.786 5.256 4.470 -0.000 0.000 0.301 460 S C -1.344 173.118 174.600 -0.230 0.000 1.083 460 S CA -0.548 57.612 58.200 -0.067 0.000 1.025 460 S CB 1.339 64.542 63.200 0.006 0.000 1.056 460 S HN 0.564 nan 8.310 nan 0.000 0.494 461 Y N 1.200 121.564 120.300 0.106 0.000 2.332 461 Y HA 0.473 5.023 4.550 0.000 0.000 0.326 461 Y C -0.686 175.354 175.900 0.233 0.000 0.978 461 Y CA -0.874 57.339 58.100 0.187 0.000 1.205 461 Y CB 0.655 39.227 38.460 0.187 0.000 1.131 461 Y HN 0.428 nan 8.280 nan 0.000 0.462 462 I N 3.910 124.661 120.570 0.301 0.000 2.312 462 I HA 0.096 4.266 4.170 -0.000 0.000 0.291 462 I C 0.081 176.289 176.117 0.150 0.000 1.031 462 I CA -0.601 60.813 61.300 0.189 0.000 1.293 462 I CB 0.267 38.324 38.000 0.094 0.000 1.403 462 I HN 0.567 nan 8.210 nan 0.000 0.484 463 H N 7.197 126.248 119.070 -0.031 0.000 2.700 463 H HA 0.303 4.859 4.556 -0.000 0.000 0.269 463 H C 0.285 175.517 175.328 -0.161 0.000 1.222 463 H CA -0.180 55.695 56.048 -0.287 0.000 1.254 463 H CB 0.653 30.184 29.762 -0.385 0.000 1.413 463 H HN 0.560 nan 8.280 nan 0.000 0.507 464 N N 2.840 121.342 118.700 -0.330 0.000 2.381 464 N HA -0.129 4.611 4.740 -0.000 0.000 0.182 464 N C 0.539 175.905 175.510 -0.239 0.000 1.025 464 N CA 0.613 53.540 53.050 -0.205 0.000 0.888 464 N CB 0.325 38.729 38.487 -0.139 0.000 0.965 464 N HN 0.639 nan 8.380 nan 0.000 0.438 465 D N 0.138 120.271 120.400 -0.447 0.000 2.312 465 D HA -0.046 4.594 4.640 -0.000 0.000 0.211 465 D C 1.401 177.656 176.300 -0.074 0.000 0.964 465 D CA 0.706 54.549 54.000 -0.260 0.000 0.877 465 D CB -0.023 40.607 40.800 -0.283 0.000 0.924 465 D HN 0.308 nan 8.370 nan 0.000 0.515 466 S N -1.076 114.658 115.700 0.058 0.000 2.593 466 S HA 0.099 4.569 4.470 -0.000 0.000 0.236 466 S C 0.972 175.641 174.600 0.115 0.000 0.991 466 S CA -0.423 57.881 58.200 0.173 0.000 0.963 466 S CB -0.507 62.860 63.200 0.279 0.000 0.865 466 S HN 0.206 nan 8.310 nan 0.000 0.488 467 C N 1.524 120.855 119.300 0.051 0.000 4.165 467 C HA -0.124 4.336 4.460 -0.000 0.000 0.299 467 C C 0.623 175.660 174.990 0.078 0.000 1.445 467 C CA 0.856 59.899 59.018 0.042 0.000 2.029 467 C CB -3.135 24.622 27.740 0.029 0.000 1.288 467 C HN 0.750 nan 8.230 nan 0.000 0.752 468 T N -0.622 114.006 114.554 0.124 0.000 2.900 468 T HA 0.648 4.998 4.350 -0.000 0.000 0.295 468 T C -0.274 174.531 174.700 0.175 0.000 1.044 468 T CA -0.620 61.583 62.100 0.172 0.000 0.995 468 T CB 1.978 70.974 68.868 0.213 0.000 1.072 468 T HN 0.615 nan 8.240 nan 0.000 0.473 469 R N 2.419 123.029 120.500 0.182 0.000 2.599 469 R HA 0.717 5.057 4.340 -0.000 0.000 0.295 469 R C -1.425 175.004 176.300 0.215 0.000 0.963 469 R CA -0.675 55.540 56.100 0.191 0.000 0.883 469 R CB 0.923 31.308 30.300 0.142 0.000 1.171 469 R HN 0.577 nan 8.270 nan 0.000 0.450 470 I N 3.402 124.117 120.570 0.242 0.000 2.378 470 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 470 I C -0.798 175.453 176.117 0.223 0.000 0.992 470 I CA -0.816 60.619 61.300 0.225 0.000 1.154 470 I CB 1.936 40.058 38.000 0.203 0.000 1.315 470 I HN 0.541 nan 8.210 nan 0.000 0.448 471 D N 7.604 128.111 120.400 0.177 0.000 2.481 471 D HA 0.516 5.156 4.640 -0.000 0.000 0.246 471 D C -0.560 175.819 176.300 0.130 0.000 1.109 471 D CA -0.124 53.963 54.000 0.146 0.000 0.845 471 D CB 2.526 43.404 40.800 0.130 0.000 1.160 471 D HN 0.277 nan 8.370 nan 0.000 0.534 472 I N 1.734 122.366 120.570 0.102 0.000 2.362 472 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 472 I C -0.179 176.053 176.117 0.192 0.000 0.994 472 I CA -0.124 61.198 61.300 0.037 0.000 1.158 472 I CB 1.797 39.675 38.000 -0.202 0.000 1.315 472 I HN 0.047 nan 8.210 nan 0.000 0.451 473 T N 5.247 120.031 114.554 0.383 0.000 2.921 473 T HA 0.288 4.638 4.350 -0.000 0.000 0.297 473 T C -0.614 174.233 174.700 0.244 0.000 1.013 473 T CA -0.842 61.440 62.100 0.303 0.000 0.990 473 T CB 1.889 70.851 68.868 0.157 0.000 1.023 473 T HN 0.402 nan 8.240 nan 0.000 0.447 474 K N 2.812 123.262 120.400 0.084 0.000 2.248 474 K HA 0.604 4.924 4.320 -0.000 0.000 0.281 474 K C -0.386 176.094 176.600 -0.200 0.000 1.054 474 K CA -0.611 55.514 56.287 -0.270 0.000 0.903 474 K CB 0.685 32.996 32.500 -0.315 0.000 1.077 474 K HN 0.489 nan 8.250 nan 0.000 0.474 475 V N 2.346 122.110 119.914 -0.250 0.000 2.555 475 V HA 0.529 4.649 4.120 -0.000 0.000 0.302 475 V C -1.155 174.810 176.094 -0.215 0.000 1.038 475 V CA -0.576 61.626 62.300 -0.163 0.000 0.887 475 V CB 1.880 33.647 31.823 -0.095 0.000 0.991 475 V HN 0.739 nan 8.190 nan 0.000 0.434 476 E N 4.386 124.454 120.200 -0.221 0.000 2.145 476 E HA 0.404 4.754 4.350 -0.000 0.000 0.262 476 E C -1.097 175.195 176.600 -0.513 0.000 0.883 476 E CA -0.322 55.870 56.400 -0.346 0.000 0.748 476 E CB 1.380 30.872 29.700 -0.346 0.000 1.140 476 E HN 0.802 nan 8.360 nan 0.000 0.417 477 N N 4.022 122.488 118.700 -0.390 0.000 2.500 477 N HA 0.162 4.902 4.740 -0.000 0.000 0.236 477 N C -0.049 175.297 175.510 -0.273 0.000 1.022 477 N CA -0.215 52.676 53.050 -0.264 0.000 0.935 477 N CB 1.015 39.417 38.487 -0.142 0.000 1.147 477 N HN 0.394 nan 8.380 nan 0.000 0.512 488 E N 2.716 122.853 120.200 -0.105 0.000 2.200 488 E HA 0.401 4.751 4.350 -0.000 0.000 0.283 488 E C -0.434 176.088 176.600 -0.130 0.000 1.015 488 E CA -0.387 55.960 56.400 -0.088 0.000 0.819 488 E CB 1.385 31.047 29.700 -0.063 0.000 1.081 488 E HN 0.566 nan 8.360 nan 0.000 0.397 489 T N 2.642 117.129 114.554 -0.112 0.000 2.845 489 T HA 0.343 4.693 4.350 -0.000 0.000 0.288 489 T C -0.017 174.588 174.700 -0.157 0.000 0.980 489 T CA -0.598 61.403 62.100 -0.166 0.000 1.071 489 T CB 0.969 69.744 68.868 -0.155 0.000 0.941 489 T HN 0.532 nan 8.240 nan 0.000 0.487 490 T N 0.010 114.427 114.554 -0.228 0.000 2.906 490 T HA 0.462 4.812 4.350 -0.000 0.000 0.295 490 T C -0.999 173.482 174.700 -0.365 0.000 1.061 490 T CA -1.004 60.994 62.100 -0.169 0.000 1.000 490 T CB 1.254 70.078 68.868 -0.074 0.000 1.103 490 T HN 0.605 nan 8.240 nan 0.000 0.486 491 H N 1.736 120.681 119.070 -0.207 0.000 2.673 491 H HA 0.376 4.932 4.556 -0.000 0.000 0.293 491 H C -0.544 174.782 175.328 -0.004 0.000 1.065 491 H CA -0.500 55.324 56.048 -0.373 0.000 1.236 491 H CB 1.089 30.431 29.762 -0.699 0.000 1.389 491 H HN 0.672 nan 8.280 nan 0.000 0.481 492 E N 2.608 122.938 120.200 0.217 0.000 2.166 492 E HA 0.392 4.742 4.350 -0.000 0.000 0.275 492 E C -0.574 176.205 176.600 0.299 0.000 0.941 492 E CA -0.853 55.681 56.400 0.224 0.000 0.784 492 E CB 2.758 32.537 29.700 0.133 0.000 1.115 492 E HN 0.190 nan 8.360 nan 0.000 0.399 493 V N 3.156 123.213 119.914 0.238 0.000 2.495 493 V HA 0.346 4.466 4.120 -0.000 0.000 0.298 493 V C -0.406 175.870 176.094 0.304 0.000 1.031 493 V CA -0.605 61.815 62.300 0.201 0.000 0.871 493 V CB 1.546 33.397 31.823 0.047 0.000 0.988 493 V HN 0.699 nan 8.190 nan 0.000 0.432 494 E N 4.321 124.670 120.200 0.248 0.000 2.308 494 E HA 0.642 4.992 4.350 -0.000 0.000 0.275 494 E C -1.728 175.010 176.600 0.230 0.000 0.890 494 E CA -0.726 55.812 56.400 0.230 0.000 0.754 494 E CB 2.796 32.599 29.700 0.173 0.000 1.207 494 E HN 0.446 nan 8.360 nan 0.000 0.426 495 L N 2.064 123.432 121.223 0.241 0.000 2.341 495 L HA 0.468 4.808 4.340 -0.000 0.000 0.278 495 L C -0.469 176.607 176.870 0.343 0.000 1.005 495 L CA -0.362 54.638 54.840 0.266 0.000 0.818 495 L CB 1.786 43.985 42.059 0.232 0.000 1.259 495 L HN 0.519 nan 8.230 nan 0.000 0.418 496 E N 3.369 123.746 120.200 0.295 0.000 2.234 496 E HA 0.450 4.800 4.350 -0.000 0.000 0.266 496 E C -1.315 175.364 176.600 0.131 0.000 0.877 496 E CA -0.744 55.778 56.400 0.204 0.000 0.758 496 E CB 2.201 31.983 29.700 0.138 0.000 1.170 496 E HN 0.521 nan 8.360 nan 0.000 0.415 497 I N 3.699 124.231 120.570 -0.064 0.000 2.581 497 I HA 0.079 4.249 4.170 -0.000 0.000 0.288 497 I C 0.445 176.528 176.117 -0.056 0.000 1.047 497 I CA -0.269 60.950 61.300 -0.135 0.000 1.374 497 I CB 0.767 38.516 38.000 -0.420 0.000 1.423 497 I HN 0.576 nan 8.210 nan 0.000 0.549 498 N N 4.318 123.005 118.700 -0.022 0.000 2.452 498 N HA -0.031 4.709 4.740 -0.000 0.000 0.266 498 N C 0.613 176.106 175.510 -0.028 0.000 1.209 498 N CA 0.176 53.220 53.050 -0.009 0.000 0.929 498 N CB 1.131 39.620 38.487 0.002 0.000 1.063 498 N HN 0.646 nan 8.380 nan 0.000 0.472 499 T N 4.854 119.392 114.554 -0.027 0.000 2.720 499 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 499 T C -0.985 173.694 174.700 -0.034 0.000 1.037 499 T CA 1.290 63.365 62.100 -0.040 0.000 1.144 499 T CB -0.645 68.198 68.868 -0.042 0.000 0.864 499 T HN 0.582 nan 8.240 nan 0.000 0.444 500 P HA -0.006 nan 4.420 nan 0.000 0.215 500 P C 1.498 178.798 177.300 -0.000 0.000 1.153 500 P CA 1.210 64.298 63.100 -0.020 0.000 0.853 500 P CB -0.168 31.523 31.700 -0.016 0.000 0.788 501 A N -0.836 121.986 122.820 0.003 0.000 1.930 501 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 501 A C 2.117 179.725 177.584 0.040 0.000 1.175 501 A CA 1.285 53.333 52.037 0.018 0.000 0.627 501 A CB -1.627 17.380 19.000 0.011 0.000 0.815 501 A HN 0.145 nan 8.150 nan 0.000 0.443 502 L N -0.143 121.091 121.223 0.020 0.000 2.017 502 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 502 L C 2.258 179.198 176.870 0.116 0.000 1.073 502 L CA 1.711 56.582 54.840 0.053 0.000 0.745 502 L CB -0.454 41.594 42.059 -0.019 0.000 0.894 502 L HN 0.393 nan 8.230 nan 0.000 0.432 503 L N -0.343 120.911 121.223 0.052 0.000 2.131 503 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 503 L C 2.298 179.253 176.870 0.141 0.000 1.092 503 L CA 1.585 56.472 54.840 0.079 0.000 0.759 503 L CB -0.655 41.401 42.059 -0.005 0.000 0.903 503 L HN 0.487 nan 8.230 nan 0.000 0.435 504 N N 0.127 118.885 118.700 0.096 0.000 2.142 504 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 504 N C 1.767 177.350 175.510 0.122 0.000 1.023 504 N CA 1.451 54.551 53.050 0.084 0.000 0.852 504 N CB 0.025 38.543 38.487 0.052 0.000 0.998 504 N HN 0.254 nan 8.380 nan 0.000 0.424 505 A N -0.616 122.304 122.820 0.167 0.000 1.929 505 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 505 A C 2.079 179.810 177.584 0.244 0.000 1.176 505 A CA 0.767 52.929 52.037 0.208 0.000 0.628 505 A CB -1.026 18.117 19.000 0.239 0.000 0.816 505 A HN 0.474 nan 8.150 nan 0.000 0.444 506 F N 1.463 121.488 119.950 0.124 0.000 2.102 506 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 506 F C 1.692 177.544 175.800 0.086 0.000 1.105 506 F CA 2.120 60.127 58.000 0.011 0.000 1.239 506 F CB -0.187 38.827 39.000 0.024 0.000 0.991 506 F HN 0.223 nan 8.300 nan 0.000 0.474 507 D N 0.219 120.741 120.400 0.204 0.000 2.149 507 D HA -0.219 4.421 4.640 -0.000 0.000 0.198 507 D C 1.332 177.664 176.300 0.054 0.000 0.990 507 D CA 1.571 55.617 54.000 0.078 0.000 0.839 507 D CB -0.689 40.140 40.800 0.048 0.000 0.948 507 D HN 0.473 nan 8.370 nan 0.000 0.460 508 N N -0.232 118.495 118.700 0.045 0.000 2.362 508 N HA 0.156 4.896 4.740 -0.000 0.000 0.204 508 N C 1.410 176.921 175.510 0.002 0.000 1.166 508 N CA -0.267 52.801 53.050 0.030 0.000 0.831 508 N CB 0.433 38.943 38.487 0.039 0.000 1.008 508 N HN 0.134 nan 8.380 nan 0.000 0.472 509 I N 0.448 120.967 120.570 -0.085 0.000 2.226 509 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 509 I C 2.606 178.677 176.117 -0.076 0.000 1.100 509 I CA 1.248 62.431 61.300 -0.194 0.000 1.374 509 I CB -0.453 37.223 38.000 -0.539 0.000 1.057 509 I HN 0.393 nan 8.210 nan 0.000 0.413 510 T N -1.277 113.299 114.554 0.037 0.000 2.668 510 T HA -0.234 4.116 4.350 -0.000 0.000 0.262 510 T C 1.820 176.532 174.700 0.020 0.000 1.045 510 T CA 1.541 63.679 62.100 0.064 0.000 1.152 510 T CB -0.942 67.965 68.868 0.063 0.000 0.864 510 T HN 0.388 nan 8.240 nan 0.000 0.419 511 N N 2.609 121.318 118.700 0.015 0.000 2.037 511 N HA -0.217 4.523 4.740 -0.000 0.000 0.196 511 N C 0.012 175.526 175.510 0.006 0.000 1.034 511 N CA 2.037 55.089 53.050 0.004 0.000 0.861 511 N CB -0.255 38.233 38.487 0.003 0.000 1.039 511 N HN 0.637 nan 8.380 nan 0.000 0.427 512 D N -0.815 119.591 120.400 0.010 0.000 2.351 512 D HA 0.134 4.774 4.640 -0.000 0.000 0.235 512 D C 0.297 176.612 176.300 0.024 0.000 1.331 512 D CA -0.322 53.687 54.000 0.015 0.000 0.959 512 D CB 0.883 41.695 40.800 0.019 0.000 1.432 512 D HN 0.168 nan 8.370 nan 0.000 0.544 513 S N 2.593 118.304 115.700 0.017 0.000 2.515 513 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 513 S C 1.630 176.279 174.600 0.082 0.000 0.987 513 S CA 0.277 58.498 58.200 0.035 0.000 0.936 513 S CB -0.042 63.153 63.200 -0.008 0.000 0.766 513 S HN 0.419 nan 8.310 nan 0.000 0.528 514 K N 1.416 121.849 120.400 0.056 0.000 2.103 514 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 514 K C 2.366 179.005 176.600 0.065 0.000 1.048 514 K CA 1.694 58.011 56.287 0.051 0.000 0.930 514 K CB -0.182 32.337 32.500 0.032 0.000 0.716 514 K HN 0.763 nan 8.250 nan 0.000 0.444 515 E N 0.189 120.436 120.200 0.078 0.000 2.072 515 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 515 E C 1.984 178.654 176.600 0.118 0.000 0.985 515 E CA 0.950 57.400 56.400 0.082 0.000 0.801 515 E CB -0.258 29.487 29.700 0.075 0.000 0.750 515 E HN 0.343 nan 8.360 nan 0.000 0.452 516 Y N 1.244 121.560 120.300 0.027 0.000 2.145 516 Y HA -0.156 4.394 4.550 -0.000 0.000 0.286 516 Y C 2.316 178.242 175.900 0.043 0.000 1.145 516 Y CA 1.993 60.119 58.100 0.042 0.000 1.148 516 Y CB -0.706 37.772 38.460 0.030 0.000 0.981 516 Y HN 0.168 nan 8.280 nan 0.000 0.507 517 A N -0.507 122.355 122.820 0.069 0.000 1.933 517 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 517 A C 2.465 180.020 177.584 -0.048 0.000 1.175 517 A CA 2.295 54.323 52.037 -0.014 0.000 0.628 517 A CB -1.329 17.703 19.000 0.053 0.000 0.814 517 A HN 0.594 nan 8.150 nan 0.000 0.444 518 S N -0.986 114.707 115.700 -0.012 0.000 2.461 518 S HA -0.020 4.450 4.470 -0.000 0.000 0.228 518 S C 1.783 176.376 174.600 -0.011 0.000 1.005 518 S CA 1.063 59.261 58.200 -0.004 0.000 0.942 518 S CB -0.325 62.883 63.200 0.015 0.000 0.776 518 S HN 0.380 nan 8.310 nan 0.000 0.514 519 L N 1.190 122.387 121.223 -0.043 0.000 2.109 519 L HA 0.214 4.554 4.340 -0.000 0.000 0.207 519 L C 1.969 178.815 176.870 -0.039 0.000 1.086 519 L CA 1.419 56.237 54.840 -0.036 0.000 0.760 519 L CB -0.653 41.375 42.059 -0.051 0.000 0.910 519 L HN 0.252 nan 8.230 nan 0.000 0.437 520 I N -0.512 119.968 120.570 -0.149 0.000 2.406 520 I HA -0.127 4.043 4.170 -0.000 0.000 0.249 520 I C 2.610 178.758 176.117 0.052 0.000 1.122 520 I CA 0.969 62.233 61.300 -0.060 0.000 1.431 520 I CB -1.119 36.750 38.000 -0.218 0.000 1.087 520 I HN 0.285 nan 8.210 nan 0.000 0.424 521 R N 0.285 120.789 120.500 0.006 0.000 2.073 521 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 521 R C 2.360 178.689 176.300 0.048 0.000 1.134 521 R CA 2.091 58.205 56.100 0.024 0.000 0.952 521 R CB -0.806 29.500 30.300 0.010 0.000 0.850 521 R HN 0.424 nan 8.270 nan 0.000 0.433 522 T N -0.253 114.339 114.554 0.064 0.000 2.867 522 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 522 T C 1.598 176.380 174.700 0.137 0.000 1.057 522 T CA 0.957 63.106 62.100 0.082 0.000 1.136 522 T CB -0.242 68.673 68.868 0.077 0.000 0.874 522 T HN 0.228 nan 8.240 nan 0.000 0.466 523 F N 1.801 121.754 119.950 0.004 0.000 2.102 523 F HA 0.143 4.670 4.527 -0.000 0.000 0.298 523 F C 1.849 177.664 175.800 0.024 0.000 1.105 523 F CA 1.100 59.112 58.000 0.021 0.000 1.239 523 F CB -0.614 38.393 39.000 0.011 0.000 0.991 523 F HN 0.173 nan 8.300 nan 0.000 0.474 524 L N 0.100 121.260 121.223 -0.105 0.000 2.093 524 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 524 L C 2.256 179.061 176.870 -0.108 0.000 1.085 524 L CA 1.084 55.808 54.840 -0.194 0.000 0.755 524 L CB -0.930 41.079 42.059 -0.082 0.000 0.904 524 L HN 0.136 nan 8.230 nan 0.000 0.435 525 N N 0.275 118.952 118.700 -0.039 0.000 2.120 525 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 525 N C 1.624 177.123 175.510 -0.019 0.000 1.024 525 N CA 1.196 54.235 53.050 -0.019 0.000 0.852 525 N CB -0.500 37.990 38.487 0.004 0.000 1.003 525 N HN 0.318 nan 8.380 nan 0.000 0.424 526 N N 0.522 119.214 118.700 -0.014 0.000 2.120 526 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 526 N C 1.826 177.335 175.510 -0.002 0.000 1.024 526 N CA 1.233 54.284 53.050 0.001 0.000 0.852 526 N CB -0.754 37.756 38.487 0.039 0.000 1.003 526 N HN 0.317 nan 8.380 nan 0.000 0.424 527 G N 0.297 109.049 108.800 -0.080 0.000 2.421 527 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 527 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 527 G C 1.601 176.545 174.900 0.073 0.000 1.171 527 G CA 1.514 46.596 45.100 -0.029 0.000 0.775 527 G HN 0.262 nan 8.290 nan 0.000 0.543 528 T N 1.430 115.985 114.554 0.001 0.000 2.665 528 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 528 T C 2.370 177.075 174.700 0.007 0.000 1.035 528 T CA 1.246 63.351 62.100 0.008 0.000 1.151 528 T CB -0.213 68.644 68.868 -0.019 0.000 0.862 528 T HN 0.255 nan 8.240 nan 0.000 0.438 529 I N 0.574 121.147 120.570 0.004 0.000 2.286 529 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 529 I C 2.116 178.216 176.117 -0.029 0.000 1.115 529 I CA 0.909 62.207 61.300 -0.003 0.000 1.392 529 I CB -0.298 37.714 38.000 0.021 0.000 1.065 529 I HN 0.213 nan 8.210 nan 0.000 0.418 530 I N 0.290 120.848 120.570 -0.020 0.000 2.286 530 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 530 I C 2.600 178.583 176.117 -0.223 0.000 1.104 530 I CA 1.308 62.532 61.300 -0.127 0.000 1.397 530 I CB -1.230 36.676 38.000 -0.156 0.000 1.072 530 I HN 0.265 nan 8.210 nan 0.000 0.417 531 R N 1.111 121.571 120.500 -0.067 0.000 2.096 531 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 531 R C 2.417 178.692 176.300 -0.041 0.000 1.127 531 R CA 1.285 57.389 56.100 0.006 0.000 0.968 531 R CB 0.015 30.446 30.300 0.218 0.000 0.861 531 R HN 0.290 nan 8.270 nan 0.000 0.440 532 R N -0.153 120.313 120.500 -0.056 0.000 2.115 532 R HA -0.087 4.253 4.340 -0.000 0.000 0.226 532 R C 2.204 178.428 176.300 -0.127 0.000 1.100 532 R CA 1.192 57.246 56.100 -0.076 0.000 0.980 532 R CB -0.119 30.140 30.300 -0.067 0.000 0.875 532 R HN 0.006 nan 8.270 nan 0.000 0.445 533 K N 0.961 121.252 120.400 -0.182 0.000 2.057 533 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 533 K C 1.790 178.259 176.600 -0.219 0.000 1.050 533 K CA 1.051 57.169 56.287 -0.282 0.000 0.935 533 K CB -0.227 32.003 32.500 -0.450 0.000 0.715 533 K HN -0.036 nan 8.250 nan 0.000 0.439 534 L N 0.814 121.931 121.223 -0.176 0.000 2.046 534 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 534 L C 2.159 179.010 176.870 -0.032 0.000 1.077 534 L CA 1.705 56.486 54.840 -0.097 0.000 0.747 534 L CB -1.123 40.890 42.059 -0.077 0.000 0.896 534 L HN 0.182 nan 8.230 nan 0.000 0.432 535 S N -0.760 114.916 115.700 -0.041 0.000 2.368 535 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 535 S C 2.047 176.618 174.600 -0.049 0.000 1.030 535 S CA 1.404 59.580 58.200 -0.040 0.000 0.999 535 S CB -0.268 62.901 63.200 -0.052 0.000 0.844 535 S HN 0.680 nan 8.310 nan 0.000 0.459 536 S N 1.351 117.001 115.700 -0.084 0.000 2.470 536 S HA 0.144 4.614 4.470 -0.000 0.000 0.225 536 S C 1.636 176.180 174.600 -0.094 0.000 1.006 536 S CA 0.323 58.472 58.200 -0.086 0.000 0.934 536 S CB -0.483 62.649 63.200 -0.114 0.000 0.778 536 S HN 0.421 nan 8.310 nan 0.000 0.517 537 L N 1.638 122.790 121.223 -0.117 0.000 2.395 537 L HA 0.194 4.534 4.340 -0.000 0.000 0.218 537 L C 0.784 177.568 176.870 -0.144 0.000 1.130 537 L CA 0.267 55.028 54.840 -0.132 0.000 0.826 537 L CB -0.340 41.634 42.059 -0.142 0.000 0.941 537 L HN 0.180 nan 8.230 nan 0.000 0.451 538 S N 0.508 116.162 115.700 -0.076 0.000 4.087 538 S HA 0.398 4.868 4.470 -0.000 0.000 0.213 538 S C -1.072 173.640 174.600 0.187 0.000 1.415 538 S CA -0.259 57.942 58.200 0.001 0.000 0.893 538 S CB -0.610 62.673 63.200 0.138 0.000 1.529 538 S HN 0.250 nan 8.310 nan 0.000 0.457 539 Y N 0.000 120.270 120.300 -0.051 0.000 2.660 539 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 539 Y CA 0.000 58.073 58.100 -0.045 0.000 1.940 539 Y CB 0.000 38.433 38.460 -0.045 0.000 1.050 539 Y HN 0.000 nan 8.280 nan 0.000 0.758