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_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 0.000 175.292 175.328 -0.060 0.000 0.993 239 H CA 0.000 55.945 56.048 -0.171 0.000 1.023 239 H CB 0.000 29.436 29.762 -0.544 0.000 1.292 240 M N 0.794 119.954 119.600 -0.733 0.000 2.254 240 M HA 0.056 4.536 4.480 -0.000 0.000 0.265 240 M C 0.865 176.864 176.300 -0.501 0.000 1.066 240 M CA 1.938 56.833 55.300 -0.676 0.000 1.123 240 M CB -0.081 31.851 32.600 -1.114 0.000 1.388 240 M HN 0.212 nan 8.290 nan 0.000 0.425 241 Y N -0.825 119.470 120.300 -0.009 0.000 2.467 241 Y HA 0.312 4.862 4.550 -0.000 0.000 0.250 241 Y C 0.439 176.369 175.900 0.050 0.000 1.155 241 Y CA -0.517 57.590 58.100 0.011 0.000 1.249 241 Y CB 0.342 38.795 38.460 -0.012 0.000 1.146 241 Y HN -0.031 nan 8.280 nan 0.000 0.524 242 R N 1.056 121.682 120.500 0.209 0.000 2.912 242 R HA 0.448 4.788 4.340 -0.000 0.000 0.262 242 R C -1.053 175.327 176.300 0.134 0.000 1.057 242 R CA -1.020 55.181 56.100 0.168 0.000 0.981 242 R CB 1.763 32.186 30.300 0.206 0.000 1.201 242 R HN 0.234 nan 8.270 nan 0.000 0.484 243 N N -1.048 117.612 118.700 -0.068 0.000 2.295 243 N HA 0.449 5.189 4.740 -0.000 0.000 0.293 243 N C -1.400 173.846 175.510 -0.440 0.000 1.040 243 N CA -0.882 51.997 53.050 -0.285 0.000 0.840 243 N CB 2.642 41.025 38.487 -0.173 0.000 1.468 243 N HN 0.295 nan 8.380 nan 0.000 0.478 244 V N 1.241 120.697 119.914 -0.763 0.000 2.540 244 V HA 0.654 4.774 4.120 -0.000 0.000 0.302 244 V C -2.722 173.054 176.094 -0.530 0.000 1.035 244 V CA -2.183 59.759 62.300 -0.597 0.000 0.873 244 V CB 1.635 33.141 31.823 -0.529 0.000 0.992 244 V HN 0.654 nan 8.190 nan 0.000 0.428 245 P HA 0.240 nan 4.420 nan 0.000 0.268 245 P C 1.288 178.250 177.300 -0.564 0.000 1.208 245 P CA 0.067 62.849 63.100 -0.530 0.000 0.777 245 P CB 0.605 31.803 31.700 -0.836 0.000 0.875 246 I N 1.700 122.085 120.570 -0.309 0.000 2.194 246 I HA -0.230 3.940 4.170 -0.000 0.000 0.246 246 I C 2.111 178.168 176.117 -0.101 0.000 1.093 246 I CA 1.737 62.957 61.300 -0.133 0.000 1.355 246 I CB -0.629 37.375 38.000 0.007 0.000 1.046 246 I HN 0.617 nan 8.210 nan 0.000 0.413 247 W N 1.347 122.661 121.300 0.023 0.000 2.421 247 W HA -0.013 4.647 4.660 -0.000 0.000 0.270 247 W C 1.834 178.374 176.519 0.036 0.000 1.233 247 W CA 0.844 58.208 57.345 0.032 0.000 1.226 247 W CB -0.890 28.584 29.460 0.024 0.000 1.121 247 W HN 0.100 nan 8.180 nan 0.000 0.579 248 A N 0.729 123.189 122.820 -0.599 0.000 2.308 248 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 248 A C 0.982 178.455 177.584 -0.184 0.000 1.216 248 A CA -0.231 51.541 52.037 -0.443 0.000 0.864 248 A CB -0.418 18.073 19.000 -0.848 0.000 0.902 248 A HN 0.336 nan 8.150 nan 0.000 0.499 249 Q N 0.194 119.934 119.800 -0.100 0.000 2.304 249 Q HA 0.247 4.587 4.340 -0.000 0.000 0.260 249 Q C 0.468 176.539 176.000 0.119 0.000 0.965 249 Q CA 0.071 55.911 55.803 0.062 0.000 0.898 249 Q CB 1.180 30.019 28.738 0.168 0.000 1.196 249 Q HN 0.302 nan 8.270 nan 0.000 0.402 250 K N 1.671 122.176 120.400 0.174 0.000 2.240 250 K HA 0.031 4.351 4.320 -0.000 0.000 0.202 250 K C -0.115 176.610 176.600 0.209 0.000 1.053 250 K CA 0.128 56.511 56.287 0.161 0.000 0.973 250 K CB 0.399 32.985 32.500 0.144 0.000 0.924 250 K HN 0.561 nan 8.250 nan 0.000 0.477 251 W N 3.311 124.647 121.300 0.061 0.000 2.316 251 W HA 0.184 4.844 4.660 -0.000 0.000 0.311 251 W C -0.458 176.036 176.519 -0.043 0.000 1.217 251 W CA -0.204 57.138 57.345 -0.006 0.000 1.199 251 W CB 0.660 30.098 29.460 -0.037 0.000 1.202 251 W HN -0.304 nan 8.180 nan 0.000 0.528 252 K N 8.288 128.168 120.400 -0.866 0.000 2.274 252 K HA 0.353 4.673 4.320 -0.000 0.000 0.262 252 K C -2.325 173.189 176.600 -1.810 0.000 0.961 252 K CA -1.976 53.679 56.287 -1.054 0.000 0.833 252 K CB 1.486 33.678 32.500 -0.515 0.000 1.102 252 K HN 0.210 nan 8.250 nan 0.000 0.436 253 P HA -0.003 nan 4.420 nan 0.000 0.268 253 P C -0.592 176.283 177.300 -0.710 0.000 1.204 253 P CA -0.157 61.971 63.100 -1.619 0.000 0.768 253 P CB 0.392 31.327 31.700 -1.275 0.000 0.842 254 T N 0.742 115.097 114.554 -0.332 0.000 2.794 254 T HA 0.456 4.806 4.350 -0.000 0.000 0.296 254 T C 0.278 174.894 174.700 -0.139 0.000 0.949 254 T CA -0.566 61.417 62.100 -0.196 0.000 1.101 254 T CB -0.106 68.707 68.868 -0.092 0.000 0.905 254 T HN 0.098 nan 8.240 nan 0.000 0.516 255 I N 3.635 124.136 120.570 -0.115 0.000 2.312 255 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 255 I C 0.649 176.750 176.117 -0.027 0.000 1.008 255 I CA -0.386 60.888 61.300 -0.044 0.000 1.226 255 I CB 1.109 39.110 38.000 0.002 0.000 1.371 255 I HN 0.473 nan 8.210 nan 0.000 0.468 256 K N 4.135 124.526 120.400 -0.015 0.000 2.098 256 K HA 0.680 5.000 4.320 -0.000 0.000 0.257 256 K C 0.019 176.612 176.600 -0.012 0.000 0.999 256 K CA -0.520 55.756 56.287 -0.017 0.000 0.924 256 K CB 1.578 34.067 32.500 -0.017 0.000 1.028 256 K HN 0.634 nan 8.250 nan 0.000 0.466 257 A N 2.016 124.823 122.820 -0.021 0.000 2.409 257 A HA 0.127 4.447 4.320 -0.000 0.000 0.246 257 A C -0.027 177.547 177.584 -0.016 0.000 1.099 257 A CA -0.354 51.670 52.037 -0.022 0.000 0.789 257 A CB 0.071 19.049 19.000 -0.037 0.000 1.053 257 A HN 0.496 nan 8.150 nan 0.000 0.503 258 L N 1.160 122.375 121.223 -0.014 0.000 2.462 258 L HA 0.109 4.449 4.340 -0.000 0.000 0.272 258 L C 0.785 177.646 176.870 -0.015 0.000 1.166 258 L CA 0.652 55.486 54.840 -0.010 0.000 0.880 258 L CB 0.130 42.184 42.059 -0.007 0.000 1.142 258 L HN 0.920 nan 8.230 nan 0.000 0.473 259 Q N 2.470 122.263 119.800 -0.011 0.000 2.394 259 Q HA 0.332 4.672 4.340 -0.000 0.000 0.248 259 Q C 0.472 176.465 176.000 -0.011 0.000 0.992 259 Q CA 0.244 56.038 55.803 -0.013 0.000 0.888 259 Q CB 0.791 29.524 28.738 -0.009 0.000 1.257 259 Q HN 0.801 nan 8.270 nan 0.000 0.462 260 S N 2.671 118.364 115.700 -0.012 0.000 2.611 260 S HA 0.328 4.798 4.470 -0.000 0.000 0.317 260 S C 0.713 175.311 174.600 -0.004 0.000 1.208 260 S CA 0.336 58.531 58.200 -0.008 0.000 1.217 260 S CB -1.503 61.693 63.200 -0.007 0.000 1.085 260 S HN 0.848 nan 8.310 nan 0.000 0.529 261 I N 1.624 122.193 120.570 -0.002 0.000 3.245 261 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 261 I C 1.302 177.420 176.117 0.002 0.000 1.269 261 I CA 0.529 61.829 61.300 0.001 0.000 1.383 261 I CB -1.109 36.893 38.000 0.002 0.000 1.337 261 I HN 1.033 nan 8.210 nan 0.000 0.599 262 N N 2.698 121.399 118.700 0.003 0.000 2.466 262 N HA 0.553 5.293 4.740 -0.000 0.000 0.211 262 N C 0.213 175.725 175.510 0.004 0.000 1.256 262 N CA 0.701 53.753 53.050 0.003 0.000 0.840 262 N CB -0.973 37.516 38.487 0.003 0.000 1.079 262 N HN 1.931 nan 8.380 nan 0.000 0.466 263 V N -1.017 118.899 119.914 0.004 0.000 3.133 263 V HA 0.712 4.832 4.120 -0.000 0.000 0.305 263 V C 1.233 177.329 176.094 0.004 0.000 1.084 263 V CA -0.520 61.783 62.300 0.004 0.000 1.089 263 V CB -0.236 31.590 31.823 0.005 0.000 1.073 263 V HN 0.765 nan 8.190 nan 0.000 0.477 264 K N 1.944 122.347 120.400 0.005 0.000 2.510 264 K HA 0.343 4.663 4.320 -0.000 0.000 0.272 264 K C 0.514 177.117 176.600 0.005 0.000 1.025 264 K CA 0.880 57.170 56.287 0.005 0.000 1.134 264 K CB -1.946 30.557 32.500 0.005 0.000 0.827 264 K HN 2.315 nan 8.250 nan 0.000 0.485 265 D N 0.770 121.173 120.400 0.005 0.000 2.854 265 D HA 0.471 5.111 4.640 -0.000 0.000 0.243 265 D C 1.069 177.372 176.300 0.006 0.000 1.243 265 D CA 0.647 54.651 54.000 0.006 0.000 0.883 265 D CB -0.977 39.826 40.800 0.006 0.000 1.145 265 D HN 1.615 nan 8.370 nan 0.000 0.555 266 L N 1.078 122.304 121.223 0.006 0.000 2.394 266 L HA 0.674 5.014 4.340 -0.000 0.000 0.229 266 L C 2.468 179.342 176.870 0.007 0.000 1.225 266 L CA 0.987 55.831 54.840 0.006 0.000 0.829 266 L CB -0.844 41.219 42.059 0.006 0.000 1.195 266 L HN 1.162 nan 8.230 nan 0.000 0.548 267 K N -0.079 120.326 120.400 0.008 0.000 2.352 267 K HA 0.637 4.957 4.320 -0.000 0.000 0.194 267 K C 0.643 177.249 176.600 0.011 0.000 1.038 267 K CA 1.032 57.324 56.287 0.008 0.000 1.023 267 K CB 0.069 32.573 32.500 0.007 0.000 0.840 267 K HN 0.875 nan 8.250 nan 0.000 0.519 268 I N 0.734 121.311 120.570 0.011 0.000 2.686 268 I HA 0.309 4.479 4.170 -0.000 0.000 0.295 268 I C -1.761 174.365 176.117 0.015 0.000 1.114 268 I CA -1.020 60.289 61.300 0.015 0.000 1.038 268 I CB 2.295 40.304 38.000 0.015 0.000 1.238 268 I HN 0.055 nan 8.210 nan 0.000 0.420 269 D N 8.335 128.747 120.400 0.021 0.000 2.414 269 D HA 0.151 4.791 4.640 -0.000 0.000 0.242 269 D C -1.468 174.841 176.300 0.015 0.000 1.129 269 D CA -1.315 52.697 54.000 0.019 0.000 0.885 269 D CB 1.046 41.864 40.800 0.031 0.000 1.198 269 D HN 0.390 nan 8.370 nan 0.000 0.437 270 P HA -0.073 nan 4.420 nan 0.000 0.223 270 P C -0.086 177.203 177.300 -0.019 0.000 1.151 270 P CA 0.650 63.745 63.100 -0.008 0.000 0.787 270 P CB 0.448 32.137 31.700 -0.019 0.000 0.788 271 S N -1.464 114.222 115.700 -0.024 0.000 2.627 271 S HA 0.259 4.729 4.470 -0.000 0.000 0.268 271 S C 0.362 174.954 174.600 -0.014 0.000 1.130 271 S CA -0.703 57.462 58.200 -0.059 0.000 0.819 271 S CB -0.391 62.698 63.200 -0.185 0.000 1.100 271 S HN -0.012 nan 8.310 nan 0.000 0.465 272 F N 0.029 119.981 119.950 0.003 0.000 2.699 272 F HA 0.442 4.969 4.527 0.000 0.000 0.298 272 F C 1.063 176.865 175.800 0.003 0.000 1.154 272 F CA 0.320 58.322 58.000 0.003 0.000 1.457 272 F CB -0.402 38.600 39.000 0.003 0.000 1.106 272 F HN 0.396 nan 8.300 nan 0.000 0.585 273 L N 0.311 121.368 121.223 -0.278 0.000 2.693 273 L HA 0.181 4.521 4.340 -0.000 0.000 0.235 273 L C 0.532 177.354 176.870 -0.080 0.000 1.127 273 L CA -0.026 54.722 54.840 -0.152 0.000 0.914 273 L CB -0.441 41.454 42.059 -0.274 0.000 1.193 273 L HN 0.193 nan 8.230 nan 0.000 0.502 274 N N 1.605 120.264 118.700 -0.068 0.000 2.754 274 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 274 N C -0.668 174.813 175.510 -0.048 0.000 1.093 274 N CA 1.062 54.089 53.050 -0.039 0.000 0.699 274 N CB -0.784 37.696 38.487 -0.011 0.000 1.016 274 N HN 0.395 nan 8.380 nan 0.000 0.552 275 I N -2.786 117.738 120.570 -0.078 0.000 2.934 275 I HA 0.606 4.776 4.170 -0.000 0.000 0.306 275 I C 0.069 176.142 176.117 -0.073 0.000 1.110 275 I CA -0.931 60.328 61.300 -0.067 0.000 1.019 275 I CB 1.523 39.478 38.000 -0.074 0.000 1.227 275 I HN -0.057 nan 8.210 nan 0.000 0.434 276 I N 4.522 125.061 120.570 -0.051 0.000 2.347 276 I HA 0.380 4.550 4.170 -0.000 0.000 0.283 276 I C -2.196 173.896 176.117 -0.042 0.000 1.058 276 I CA -1.739 59.535 61.300 -0.043 0.000 1.202 276 I CB 0.926 38.911 38.000 -0.025 0.000 1.386 276 I HN 0.390 nan 8.210 nan 0.000 0.475 277 P HA 0.012 nan 4.420 nan 0.000 0.267 277 P C -0.471 176.814 177.300 -0.024 0.000 1.200 277 P CA -0.004 63.070 63.100 -0.043 0.000 0.772 277 P CB 0.744 32.412 31.700 -0.054 0.000 0.855 278 D N 1.500 121.891 120.400 -0.015 0.000 2.378 278 D HA 0.013 4.653 4.640 -0.000 0.000 0.238 278 D C 0.419 176.718 176.300 -0.001 0.000 1.180 278 D CA 0.466 54.464 54.000 -0.004 0.000 0.895 278 D CB 0.789 41.592 40.800 0.005 0.000 1.192 278 D HN 0.496 nan 8.370 nan 0.000 0.438 279 D N 0.545 120.947 120.400 0.004 0.000 2.358 279 D HA -0.023 4.617 4.640 -0.000 0.000 0.244 279 D C 0.414 176.721 176.300 0.013 0.000 1.163 279 D CA -0.471 53.532 54.000 0.006 0.000 0.945 279 D CB 1.074 41.877 40.800 0.005 0.000 1.152 279 D HN 0.161 nan 8.370 nan 0.000 0.451 280 D N -0.085 120.323 120.400 0.013 0.000 2.106 280 D HA -0.177 4.463 4.640 -0.000 0.000 0.191 280 D C 1.920 178.236 176.300 0.026 0.000 0.997 280 D CA 0.906 54.918 54.000 0.019 0.000 0.834 280 D CB -0.164 40.648 40.800 0.019 0.000 0.956 280 D HN 0.443 nan 8.370 nan 0.000 0.448 281 L N -0.149 121.088 121.223 0.023 0.000 2.046 281 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 281 L C 2.157 179.050 176.870 0.039 0.000 1.077 281 L CA 1.409 56.264 54.840 0.025 0.000 0.747 281 L CB -0.403 41.664 42.059 0.013 0.000 0.896 281 L HN 0.059 nan 8.230 nan 0.000 0.432 282 T N -0.386 114.190 114.554 0.037 0.000 2.708 282 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 282 T C 1.841 176.580 174.700 0.064 0.000 1.037 282 T CA 1.555 63.685 62.100 0.049 0.000 1.146 282 T CB -0.118 68.769 68.868 0.032 0.000 0.865 282 T HN 0.320 nan 8.240 nan 0.000 0.435 283 K N 1.071 121.502 120.400 0.051 0.000 2.063 283 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 283 K C 2.731 179.382 176.600 0.084 0.000 1.048 283 K CA 1.460 57.781 56.287 0.056 0.000 0.928 283 K CB -0.241 32.279 32.500 0.033 0.000 0.713 283 K HN 0.177 nan 8.250 nan 0.000 0.442 284 S N 0.688 116.438 115.700 0.082 0.000 2.383 284 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 284 S C 2.117 176.824 174.600 0.178 0.000 1.026 284 S CA 0.940 59.205 58.200 0.108 0.000 0.981 284 S CB -0.085 63.157 63.200 0.069 0.000 0.818 284 S HN 0.047 nan 8.310 nan 0.000 0.472 285 V N 1.838 121.850 119.914 0.163 0.000 2.358 285 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 285 V C 2.445 178.732 176.094 0.321 0.000 1.047 285 V CA 1.556 64.005 62.300 0.249 0.000 1.035 285 V CB -0.723 31.219 31.823 0.198 0.000 0.658 285 V HN 0.463 nan 8.190 nan 0.000 0.452 286 Q N -0.320 119.620 119.800 0.234 0.000 2.096 286 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 286 Q C 2.036 178.255 176.000 0.364 0.000 0.982 286 Q CA 2.040 58.011 55.803 0.280 0.000 0.850 286 Q CB -0.224 28.635 28.738 0.202 0.000 0.901 286 Q HN 0.635 nan 8.270 nan 0.000 0.422 287 D N -0.580 119.978 120.400 0.264 0.000 2.097 287 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 287 D C 1.260 177.759 176.300 0.331 0.000 0.984 287 D CA 0.765 54.905 54.000 0.234 0.000 0.826 287 D CB -0.436 40.463 40.800 0.165 0.000 0.973 287 D HN 0.350 nan 8.370 nan 0.000 0.460 288 W N 1.373 122.766 121.300 0.155 0.000 2.358 288 W HA -0.192 4.468 4.660 -0.000 0.000 0.303 288 W C 1.985 178.594 176.519 0.151 0.000 1.208 288 W CA 1.221 58.648 57.345 0.137 0.000 1.274 288 W CB -0.387 29.137 29.460 0.107 0.000 1.138 288 W HN -0.223 nan 8.180 nan 0.000 0.515 289 V N 0.491 120.540 119.914 0.224 0.000 2.261 289 V HA -0.335 3.785 4.120 -0.000 0.000 0.246 289 V C 2.059 178.150 176.094 -0.005 0.000 1.047 289 V CA 2.314 64.611 62.300 -0.006 0.000 1.015 289 V CB -1.477 30.490 31.823 0.240 0.000 0.642 289 V HN 0.390 nan 8.190 nan 0.000 0.446 290 Y N 1.417 121.797 120.300 0.134 0.000 2.145 290 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 290 Y C 2.329 178.276 175.900 0.078 0.000 1.145 290 Y CA 1.775 59.943 58.100 0.113 0.000 1.148 290 Y CB -0.632 37.802 38.460 -0.043 0.000 0.981 290 Y HN 0.139 nan 8.280 nan 0.000 0.507 291 A N -0.281 122.529 122.820 -0.015 0.000 1.877 291 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 291 A C 2.233 179.670 177.584 -0.245 0.000 1.186 291 A CA 2.360 54.331 52.037 -0.110 0.000 0.620 291 A CB -1.441 17.585 19.000 0.044 0.000 0.822 291 A HN 0.535 nan 8.150 nan 0.000 0.443 292 T N 0.293 114.620 114.554 -0.378 0.000 2.684 292 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 292 T C 1.805 176.283 174.700 -0.369 0.000 1.036 292 T CA 1.648 63.478 62.100 -0.450 0.000 1.148 292 T CB -0.384 67.987 68.868 -0.829 0.000 0.863 292 T HN 0.411 nan 8.240 nan 0.000 0.436 293 I N -0.307 120.016 120.570 -0.411 0.000 2.353 293 I HA -0.116 4.054 4.170 -0.000 0.000 0.248 293 I C 2.260 178.147 176.117 -0.384 0.000 1.119 293 I CA 1.028 62.036 61.300 -0.487 0.000 1.417 293 I CB -0.318 37.197 38.000 -0.809 0.000 1.078 293 I HN 0.199 nan 8.210 nan 0.000 0.421 294 Y N 1.965 122.006 120.300 -0.431 0.000 2.315 294 Y HA -0.293 4.257 4.550 -0.000 0.000 0.288 294 Y C 2.774 178.567 175.900 -0.177 0.000 1.154 294 Y CA 1.364 59.339 58.100 -0.208 0.000 1.229 294 Y CB -0.521 37.726 38.460 -0.354 0.000 0.980 294 Y HN 0.262 nan 8.280 nan 0.000 0.540 295 S N -0.920 114.645 115.700 -0.225 0.000 2.489 295 S HA 0.060 4.530 4.470 -0.000 0.000 0.228 295 S C 0.698 175.186 174.600 -0.186 0.000 0.995 295 S CA 0.057 58.105 58.200 -0.254 0.000 0.934 295 S CB -0.659 62.418 63.200 -0.204 0.000 0.771 295 S HN 0.247 nan 8.310 nan 0.000 0.522 296 I N 2.301 122.771 120.570 -0.166 0.000 2.396 296 I HA 0.428 4.598 4.170 -0.000 0.000 0.292 296 I C 0.654 176.716 176.117 -0.091 0.000 0.999 296 I CA -0.801 60.426 61.300 -0.122 0.000 1.310 296 I CB 1.325 39.240 38.000 -0.142 0.000 1.404 296 I HN 0.216 nan 8.210 nan 0.000 0.496 297 A N 8.211 130.997 122.820 -0.057 0.000 2.566 297 A HA 0.120 4.440 4.320 -0.000 0.000 0.245 297 A C -1.566 176.005 177.584 -0.021 0.000 1.056 297 A CA -0.718 51.302 52.037 -0.027 0.000 0.757 297 A CB -0.424 18.572 19.000 -0.008 0.000 0.979 297 A HN 0.601 nan 8.150 nan 0.000 0.508 298 P HA -0.313 nan 4.420 nan 0.000 0.219 298 P C 1.440 178.721 177.300 -0.033 0.000 1.161 298 P CA 2.009 65.099 63.100 -0.016 0.000 0.909 298 P CB 0.059 31.769 31.700 0.017 0.000 0.793 299 E N 0.049 120.249 120.200 -0.000 0.000 2.171 299 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 299 E C 1.771 178.382 176.600 0.019 0.000 0.997 299 E CA 1.381 57.787 56.400 0.011 0.000 0.810 299 E CB -1.352 28.382 29.700 0.056 0.000 0.738 299 E HN 0.339 nan 8.360 nan 0.000 0.467 300 L N 0.055 121.309 121.223 0.052 0.000 2.558 300 L HA 0.171 4.511 4.340 -0.000 0.000 0.225 300 L C 2.582 179.439 176.870 -0.021 0.000 1.128 300 L CA 0.087 55.025 54.840 0.162 0.000 0.868 300 L CB -0.177 41.974 42.059 0.152 0.000 1.006 300 L HN -0.072 nan 8.230 nan 0.000 0.454 301 R N 0.351 120.764 120.500 -0.145 0.000 2.120 301 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 301 R C 2.457 178.595 176.300 -0.271 0.000 1.123 301 R CA 1.537 57.516 56.100 -0.201 0.000 0.975 301 R CB -0.337 29.829 30.300 -0.222 0.000 0.866 301 R HN 0.441 nan 8.270 nan 0.000 0.446 302 S N -0.072 115.351 115.700 -0.461 0.000 2.561 302 S HA -0.024 4.446 4.470 -0.000 0.000 0.225 302 S C 1.223 175.499 174.600 -0.539 0.000 0.977 302 S CA 0.429 58.323 58.200 -0.510 0.000 0.926 302 S CB -0.220 62.631 63.200 -0.582 0.000 0.769 302 S HN 0.273 nan 8.310 nan 0.000 0.533 303 F N 1.232 121.149 119.950 -0.056 0.000 2.692 303 F HA 0.477 5.004 4.527 0.000 0.000 0.303 303 F C 0.601 176.363 175.800 -0.064 0.000 1.114 303 F CA -0.846 57.123 58.000 -0.053 0.000 1.361 303 F CB -0.225 38.743 39.000 -0.052 0.000 1.063 303 F HN 0.103 nan 8.300 nan 0.000 0.550 304 I N 1.745 122.318 120.570 0.005 0.000 2.588 304 I HA -0.011 4.159 4.170 -0.000 0.000 0.283 304 I C 0.402 176.506 176.117 -0.022 0.000 1.119 304 I CA 0.365 61.645 61.300 -0.033 0.000 1.419 304 I CB 0.605 38.540 38.000 -0.110 0.000 1.394 304 I HN 0.170 nan 8.210 nan 0.000 0.562 305 E N 7.802 127.994 120.200 -0.013 0.000 2.216 305 E HA 0.314 4.664 4.350 -0.000 0.000 0.260 305 E C -1.792 174.810 176.600 0.004 0.000 0.880 305 E CA -0.902 55.499 56.400 0.002 0.000 0.765 305 E CB 1.819 31.532 29.700 0.021 0.000 1.174 305 E HN 0.437 nan 8.360 nan 0.000 0.417 306 L N 4.090 125.302 121.223 -0.019 0.000 2.277 306 L HA 0.505 4.845 4.340 -0.000 0.000 0.284 306 L C -0.945 175.948 176.870 0.039 0.000 1.028 306 L CA -0.046 54.779 54.840 -0.026 0.000 0.835 306 L CB 1.216 43.171 42.059 -0.173 0.000 1.215 306 L HN 0.687 nan 8.230 nan 0.000 0.425 307 E N 4.198 124.510 120.200 0.186 0.000 2.336 307 E HA 0.594 4.944 4.350 -0.000 0.000 0.267 307 E C -1.456 175.349 176.600 0.342 0.000 0.906 307 E CA -0.810 55.756 56.400 0.276 0.000 0.781 307 E CB 2.038 31.845 29.700 0.179 0.000 1.261 307 E HN 0.684 nan 8.360 nan 0.000 0.436 308 M N 3.053 122.811 119.600 0.264 0.000 2.259 308 M HA 0.473 4.953 4.480 -0.000 0.000 0.304 308 M C -1.811 174.418 176.300 -0.118 0.000 1.019 308 M CA -0.471 54.829 55.300 -0.000 0.000 0.922 308 M CB 1.001 33.462 32.600 -0.232 0.000 1.600 308 M HN 0.282 nan 8.290 nan 0.000 0.433 309 K N 4.414 124.695 120.400 -0.198 0.000 2.316 309 K HA 0.534 4.854 4.320 -0.000 0.000 0.251 309 K C -1.636 174.792 176.600 -0.287 0.000 0.934 309 K CA -0.531 55.685 56.287 -0.117 0.000 0.802 309 K CB 2.368 34.878 32.500 0.018 0.000 1.171 309 K HN 0.528 nan 8.250 nan 0.000 0.426 310 F N 0.419 120.372 119.950 0.005 0.000 2.397 310 F HA 0.597 5.124 4.527 -0.000 0.000 0.331 310 F C 1.084 176.883 175.800 -0.003 0.000 1.090 310 F CA 0.363 58.353 58.000 -0.016 0.000 1.065 310 F CB 1.999 40.937 39.000 -0.103 0.000 1.184 310 F HN 0.761 nan 8.300 nan 0.000 0.499 311 G N 0.292 109.242 108.800 0.249 0.000 2.335 311 G HA2 0.457 4.417 3.960 -0.000 0.000 0.291 311 G HA3 0.457 4.417 3.960 -0.000 0.000 0.291 311 G C -1.953 173.123 174.900 0.293 0.000 1.261 311 G CA -0.401 44.851 45.100 0.253 0.000 0.871 311 G HN 0.788 nan 8.290 nan 0.000 0.491 312 V N -1.361 118.660 119.914 0.179 0.000 2.581 312 V HA 0.798 4.918 4.120 -0.000 0.000 0.303 312 V C 0.131 176.216 176.094 -0.015 0.000 1.041 312 V CA -1.083 61.261 62.300 0.073 0.000 0.907 312 V CB 1.448 33.293 31.823 0.037 0.000 0.994 312 V HN 0.716 nan 8.190 nan 0.000 0.442 313 I N 5.184 125.714 120.570 -0.066 0.000 2.352 313 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 313 I C -0.381 175.596 176.117 -0.233 0.000 1.036 313 I CA -0.027 61.178 61.300 -0.159 0.000 1.336 313 I CB 0.867 38.736 38.000 -0.217 0.000 1.407 313 I HN 0.437 nan 8.210 nan 0.000 0.497 314 I N 5.459 125.823 120.570 -0.343 0.000 2.530 314 I HA 0.298 4.468 4.170 -0.000 0.000 0.297 314 I C -0.282 175.647 176.117 -0.314 0.000 1.011 314 I CA -0.680 60.414 61.300 -0.342 0.000 1.107 314 I CB 1.631 39.384 38.000 -0.412 0.000 1.285 314 I HN 0.518 nan 8.210 nan 0.000 0.436 315 D N 3.956 124.280 120.400 -0.126 0.000 2.437 315 D HA 0.451 5.091 4.640 -0.000 0.000 0.259 315 D C 0.923 177.250 176.300 0.045 0.000 1.118 315 D CA -0.612 53.382 54.000 -0.009 0.000 1.017 315 D CB 0.783 41.607 40.800 0.039 0.000 1.120 315 D HN 0.484 nan 8.370 nan 0.000 0.541 316 A N -0.096 122.775 122.820 0.085 0.000 1.883 316 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 316 A C 0.868 178.493 177.584 0.068 0.000 1.186 316 A CA 1.219 53.316 52.037 0.100 0.000 0.624 316 A CB -0.501 18.540 19.000 0.069 0.000 0.822 316 A HN 0.477 nan 8.150 nan 0.000 0.444 317 K N -0.487 119.938 120.400 0.041 0.000 2.473 317 K HA 0.503 4.823 4.320 -0.000 0.000 0.246 317 K C -0.655 175.955 176.600 0.017 0.000 1.011 317 K CA 0.289 56.593 56.287 0.028 0.000 0.984 317 K CB 0.941 33.452 32.500 0.019 0.000 1.250 317 K HN 0.591 nan 8.250 nan 0.000 0.454 318 G N 2.993 111.804 108.800 0.018 0.000 2.306 318 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.340 318 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.340 318 G C -2.771 172.135 174.900 0.010 0.000 1.630 318 G CA -0.903 44.201 45.100 0.007 0.000 0.937 318 G HN 0.250 nan 8.290 nan 0.000 0.693 319 P HA 0.134 nan 4.420 nan 0.000 0.235 319 P C 0.043 177.339 177.300 -0.008 0.000 1.177 319 P CA 0.631 63.739 63.100 0.013 0.000 0.785 319 P CB 0.325 32.033 31.700 0.014 0.000 0.885 320 D N 0.533 120.920 120.400 -0.021 0.000 2.348 320 D HA 0.108 4.748 4.640 -0.000 0.000 0.249 320 D C 0.369 176.631 176.300 -0.062 0.000 1.110 320 D CA -0.572 53.407 54.000 -0.035 0.000 0.967 320 D CB 1.240 42.022 40.800 -0.031 0.000 1.139 320 D HN -0.093 nan 8.370 nan 0.000 0.466 321 R N 0.816 121.278 120.500 -0.064 0.000 2.538 321 R HA -0.007 4.333 4.340 -0.000 0.000 0.273 321 R C 0.204 176.433 176.300 -0.119 0.000 0.967 321 R CA -0.285 55.763 56.100 -0.085 0.000 1.101 321 R CB 0.215 30.481 30.300 -0.056 0.000 0.908 321 R HN 0.294 nan 8.270 nan 0.000 0.411 322 V N 1.814 121.601 119.914 -0.211 0.000 3.178 322 V HA 0.044 4.164 4.120 -0.000 0.000 0.306 322 V C 0.424 176.335 176.094 -0.305 0.000 1.107 322 V CA 0.100 62.220 62.300 -0.300 0.000 1.195 322 V CB 0.824 32.313 31.823 -0.556 0.000 0.993 322 V HN 1.013 nan 8.190 nan 0.000 0.493 323 N N 2.136 120.680 118.700 -0.260 0.000 2.651 323 N HA 0.302 5.042 4.740 -0.000 0.000 0.277 323 N C -2.448 172.980 175.510 -0.136 0.000 1.787 323 N CA -0.899 52.056 53.050 -0.158 0.000 0.818 323 N CB 0.923 39.379 38.487 -0.053 0.000 1.316 323 N HN 0.812 nan 8.380 nan 0.000 0.503 324 P HA 0.139 nan 4.420 nan 0.000 0.270 324 P C -2.541 174.762 177.300 0.005 0.000 1.227 324 P CA -0.572 62.490 63.100 -0.063 0.000 0.788 324 P CB 0.122 31.805 31.700 -0.029 0.000 0.926 325 P HA 0.055 nan 4.420 nan 0.000 0.228 325 P C -0.068 177.272 177.300 0.067 0.000 1.748 325 P CA 0.081 63.207 63.100 0.043 0.000 0.909 325 P CB -0.264 31.453 31.700 0.027 0.000 1.882 326 V N -3.338 116.646 119.914 0.117 0.000 3.074 326 V HA 0.703 4.823 4.120 -0.000 0.000 0.314 326 V C 0.369 176.539 176.094 0.126 0.000 1.117 326 V CA -0.751 61.626 62.300 0.127 0.000 1.014 326 V CB 2.002 33.920 31.823 0.158 0.000 1.057 326 V HN -0.112 nan 8.190 nan 0.000 0.438 327 S N 0.785 116.524 115.700 0.065 0.000 3.009 327 S HA 0.427 4.897 4.470 -0.000 0.000 0.254 327 S C 0.150 174.736 174.600 -0.023 0.000 1.004 327 S CA 0.267 58.476 58.200 0.014 0.000 1.119 327 S CB -0.000 63.205 63.200 0.008 0.000 1.075 327 S HN 1.348 nan 8.310 nan 0.000 0.618 328 S N 0.402 116.091 115.700 -0.018 0.000 2.618 328 S HA 0.561 5.031 4.470 -0.000 0.000 0.277 328 S C -0.898 173.671 174.600 -0.052 0.000 1.138 328 S CA -0.826 57.347 58.200 -0.046 0.000 0.844 328 S CB 1.306 64.493 63.200 -0.021 0.000 1.127 328 S HN 0.223 nan 8.310 nan 0.000 0.474 329 Q N 0.056 119.814 119.800 -0.071 0.000 2.315 329 Q HA 0.382 4.722 4.340 -0.000 0.000 0.289 329 Q C -0.403 175.600 176.000 0.005 0.000 1.044 329 Q CA 0.086 55.849 55.803 -0.066 0.000 0.920 329 Q CB -0.042 28.656 28.738 -0.065 0.000 1.214 329 Q HN 0.903 nan 8.270 nan 0.000 0.392 330 C N 0.060 119.394 119.300 0.057 0.000 3.239 330 C HA 0.604 5.064 4.460 -0.000 0.000 0.317 330 C C -0.421 174.633 174.990 0.108 0.000 1.310 330 C CA -1.272 57.799 59.018 0.087 0.000 1.371 330 C CB 0.170 27.985 27.740 0.125 0.000 1.714 330 C HN 0.587 nan 8.230 nan 0.000 0.473 331 V N 1.759 121.714 119.914 0.069 0.000 2.655 331 V HA 0.292 4.412 4.120 -0.000 0.000 0.300 331 V C -0.152 176.016 176.094 0.123 0.000 1.044 331 V CA 0.645 62.977 62.300 0.054 0.000 1.095 331 V CB 0.659 32.475 31.823 -0.012 0.000 0.952 331 V HN 0.781 nan 8.190 nan 0.000 0.485 332 F N 4.518 124.454 119.950 -0.025 0.000 2.493 332 F HA 0.617 5.144 4.527 -0.000 0.000 0.329 332 F C 0.269 176.042 175.800 -0.045 0.000 1.126 332 F CA -0.380 57.605 58.000 -0.024 0.000 0.937 332 F CB 2.001 41.000 39.000 -0.001 0.000 1.146 332 F HN 0.480 nan 8.300 nan 0.000 0.442 333 T N 2.080 116.194 114.554 -0.734 0.000 3.418 333 T HA 0.299 4.649 4.350 -0.000 0.000 0.315 333 T C -0.840 173.545 174.700 -0.526 0.000 1.447 333 T CA -0.572 61.272 62.100 -0.426 0.000 1.641 333 T CB 0.243 68.970 68.868 -0.236 0.000 0.904 333 T HN 0.734 nan 8.240 nan 0.000 0.640 334 E N 2.425 122.261 120.200 -0.608 0.000 2.158 334 E HA 0.450 4.800 4.350 -0.000 0.000 0.271 334 E C -0.285 176.233 176.600 -0.137 0.000 0.911 334 E CA -1.056 55.117 56.400 -0.379 0.000 0.767 334 E CB 1.339 30.811 29.700 -0.380 0.000 1.120 334 E HN 0.449 nan 8.360 nan 0.000 0.405 335 L N 4.744 125.916 121.223 -0.085 0.000 2.605 335 L HA -0.122 4.218 4.340 -0.000 0.000 0.296 335 L C 0.823 177.701 176.870 0.015 0.000 1.255 335 L CA 1.436 56.260 54.840 -0.028 0.000 0.879 335 L CB 0.058 42.103 42.059 -0.023 0.000 1.124 335 L HN 0.906 nan 8.230 nan 0.000 0.507 336 D N 1.516 121.939 120.400 0.038 0.000 3.041 336 D HA -0.250 4.390 4.640 -0.000 0.000 0.214 336 D C 0.346 176.731 176.300 0.143 0.000 1.153 336 D CA 1.227 55.276 54.000 0.081 0.000 0.972 336 D CB -0.490 40.351 40.800 0.069 0.000 1.126 336 D HN 0.972 nan 8.370 nan 0.000 0.400 337 A N 0.633 123.528 122.820 0.126 0.000 2.531 337 A HA 0.373 4.693 4.320 -0.000 0.000 0.236 337 A C 0.585 178.263 177.584 0.157 0.000 1.062 337 A CA 0.845 52.967 52.037 0.141 0.000 0.760 337 A CB 0.254 19.425 19.000 0.284 0.000 0.995 337 A HN 0.515 nan 8.150 nan 0.000 0.501 338 H N -0.173 118.932 119.070 0.059 0.000 2.949 338 H HA 0.770 5.326 4.556 0.000 0.000 0.356 338 H C -1.729 173.617 175.328 0.030 0.000 1.212 338 H CA -1.240 54.828 56.048 0.035 0.000 1.136 338 H CB 1.482 31.251 29.762 0.011 0.000 1.869 338 H HN 0.710 nan 8.280 nan 0.000 0.556 339 L N 1.109 122.400 121.223 0.112 0.000 2.476 339 L HA 0.388 4.728 4.340 -0.000 0.000 0.269 339 L C -1.175 175.769 176.870 0.123 0.000 0.965 339 L CA -0.287 54.591 54.840 0.063 0.000 0.845 339 L CB 2.127 44.207 42.059 0.034 0.000 1.259 339 L HN 0.740 nan 8.230 nan 0.000 0.403 340 T N 5.604 120.240 114.554 0.136 0.000 2.749 340 T HA 0.412 4.762 4.350 -0.000 0.000 0.287 340 T C -2.550 172.200 174.700 0.083 0.000 0.970 340 T CA -1.041 61.121 62.100 0.104 0.000 0.980 340 T CB 1.078 70.012 68.868 0.110 0.000 0.924 340 T HN 0.397 nan 8.240 nan 0.000 0.456 341 P HA 0.154 nan 4.420 nan 0.000 0.262 341 P C -0.292 177.046 177.300 0.064 0.000 1.199 341 P CA 0.139 63.284 63.100 0.074 0.000 0.763 341 P CB 0.218 31.962 31.700 0.074 0.000 0.790 342 N N 2.744 121.482 118.700 0.064 0.000 4.251 342 N HA 0.243 4.983 4.740 -0.000 0.000 0.189 342 N C -1.870 173.649 175.510 0.016 0.000 1.037 342 N CA -0.447 52.634 53.050 0.050 0.000 1.139 342 N CB 0.721 39.246 38.487 0.063 0.000 1.614 342 N HN 0.074 nan 8.380 nan 0.000 0.802 343 I N 1.381 121.942 120.570 -0.016 0.000 2.957 343 I HA 0.299 4.469 4.170 -0.000 0.000 0.310 343 I C -0.126 176.014 176.117 0.038 0.000 1.063 343 I CA -0.555 60.631 61.300 -0.189 0.000 1.033 343 I CB 1.635 39.414 38.000 -0.369 0.000 1.230 343 I HN 0.453 nan 8.210 nan 0.000 0.447 344 D N 3.105 123.582 120.400 0.127 0.000 2.488 344 D HA 0.010 4.650 4.640 -0.000 0.000 0.238 344 D C 0.849 177.113 176.300 -0.061 0.000 1.138 344 D CA 0.567 54.613 54.000 0.076 0.000 0.873 344 D CB 1.473 42.347 40.800 0.123 0.000 1.183 344 D HN 0.671 nan 8.370 nan 0.000 0.458 345 A N 3.522 126.211 122.820 -0.219 0.000 1.908 345 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 345 A C 2.364 179.834 177.584 -0.190 0.000 1.181 345 A CA 1.639 53.343 52.037 -0.555 0.000 0.627 345 A CB -0.390 18.365 19.000 -0.408 0.000 0.818 345 A HN 0.617 nan 8.150 nan 0.000 0.445 346 S N -0.542 115.114 115.700 -0.074 0.000 2.383 346 S HA -0.041 4.429 4.470 -0.000 0.000 0.227 346 S C 1.789 176.396 174.600 0.012 0.000 1.026 346 S CA 1.318 59.509 58.200 -0.015 0.000 0.981 346 S CB -0.380 62.820 63.200 -0.001 0.000 0.818 346 S HN 0.512 nan 8.310 nan 0.000 0.472 347 L N -0.110 121.128 121.223 0.026 0.000 2.156 347 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 347 L C 2.114 178.996 176.870 0.020 0.000 1.095 347 L CA 1.017 55.873 54.840 0.027 0.000 0.770 347 L CB -0.477 41.620 42.059 0.064 0.000 0.914 347 L HN 0.310 nan 8.230 nan 0.000 0.439 348 F N 1.218 121.088 119.950 -0.132 0.000 2.095 348 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 348 F C 2.449 178.201 175.800 -0.079 0.000 1.104 348 F CA 1.753 59.681 58.000 -0.119 0.000 1.232 348 F CB -0.039 38.865 39.000 -0.160 0.000 0.987 348 F HN -0.136 nan 8.300 nan 0.000 0.475 349 K N 0.006 120.481 120.400 0.124 0.000 2.002 349 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 349 K C 2.073 178.643 176.600 -0.050 0.000 1.048 349 K CA 1.664 57.976 56.287 0.042 0.000 0.930 349 K CB -0.387 32.157 32.500 0.073 0.000 0.714 349 K HN 0.240 nan 8.250 nan 0.000 0.438 350 E N 0.848 121.028 120.200 -0.033 0.000 2.204 350 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 350 E C 1.979 178.545 176.600 -0.056 0.000 0.990 350 E CA 0.743 57.120 56.400 -0.039 0.000 0.821 350 E CB 0.010 29.692 29.700 -0.030 0.000 0.750 350 E HN 0.161 nan 8.360 nan 0.000 0.477 351 L N 0.552 121.710 121.223 -0.108 0.000 2.131 351 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 351 L C 2.385 179.167 176.870 -0.147 0.000 1.087 351 L CA 1.784 56.558 54.840 -0.110 0.000 0.767 351 L CB -0.403 41.554 42.059 -0.169 0.000 0.917 351 L HN 0.004 nan 8.230 nan 0.000 0.441 352 S N -0.910 114.640 115.700 -0.250 0.000 2.428 352 S HA -0.227 4.243 4.470 -0.000 0.000 0.230 352 S C 2.154 176.668 174.600 -0.143 0.000 1.014 352 S CA 1.220 59.278 58.200 -0.236 0.000 0.957 352 S CB -0.445 62.525 63.200 -0.383 0.000 0.784 352 S HN 0.549 nan 8.310 nan 0.000 0.499 353 K N -0.433 119.910 120.400 -0.094 0.000 2.097 353 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 353 K C 2.079 178.639 176.600 -0.067 0.000 1.050 353 K CA 1.329 57.579 56.287 -0.062 0.000 0.938 353 K CB -0.467 32.017 32.500 -0.026 0.000 0.718 353 K HN 0.505 nan 8.250 nan 0.000 0.442 354 Y N 1.453 121.653 120.300 -0.165 0.000 2.114 354 Y HA -0.181 4.369 4.550 -0.000 0.000 0.284 354 Y C 1.680 177.428 175.900 -0.253 0.000 1.143 354 Y CA 1.708 59.702 58.100 -0.177 0.000 1.135 354 Y CB -0.320 38.039 38.460 -0.167 0.000 0.980 354 Y HN 0.003 nan 8.280 nan 0.000 0.499 355 I N -0.013 120.252 120.570 -0.507 0.000 2.361 355 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 355 I C 2.529 178.144 176.117 -0.836 0.000 1.133 355 I CA 1.468 62.270 61.300 -0.830 0.000 1.413 355 I CB -0.368 37.149 38.000 -0.804 0.000 1.073 355 I HN 0.128 nan 8.210 nan 0.000 0.424 356 R N 1.481 121.678 120.500 -0.505 0.000 2.081 356 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 356 R C 2.242 178.362 176.300 -0.301 0.000 1.131 356 R CA 1.780 57.712 56.100 -0.280 0.000 0.960 356 R CB -1.089 29.154 30.300 -0.095 0.000 0.856 356 R HN 0.345 nan 8.270 nan 0.000 0.436 357 G N 0.970 109.592 108.800 -0.297 0.000 2.446 357 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 357 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 357 G C 1.325 176.041 174.900 -0.307 0.000 1.168 357 G CA 0.977 45.937 45.100 -0.233 0.000 0.771 357 G HN 0.240 nan 8.290 nan 0.000 0.551 358 I N 2.299 122.559 120.570 -0.515 0.000 2.226 358 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 358 I C 3.114 178.939 176.117 -0.486 0.000 1.100 358 I CA 1.895 62.890 61.300 -0.508 0.000 1.374 358 I CB -1.236 36.341 38.000 -0.705 0.000 1.057 358 I HN 0.371 nan 8.210 nan 0.000 0.413 359 S N -0.029 115.246 115.700 -0.707 0.000 2.481 359 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 359 S C 1.561 176.074 174.600 -0.146 0.000 0.996 359 S CA 0.634 58.478 58.200 -0.593 0.000 0.942 359 S CB -0.427 62.413 63.200 -0.600 0.000 0.768 359 S HN 0.524 nan 8.310 nan 0.000 0.520 360 E N 0.709 120.825 120.200 -0.139 0.000 2.489 360 E HA 0.199 4.549 4.350 -0.000 0.000 0.193 360 E C -0.442 176.141 176.600 -0.028 0.000 1.057 360 E CA -0.206 56.161 56.400 -0.056 0.000 0.866 360 E CB 0.404 30.067 29.700 -0.061 0.000 0.916 360 E HN 0.292 nan 8.360 nan 0.000 0.500 361 V N 2.135 122.031 119.914 -0.030 0.000 2.572 361 V HA -0.099 4.021 4.120 -0.000 0.000 0.291 361 V C 1.875 177.985 176.094 0.027 0.000 1.039 361 V CA 0.966 63.265 62.300 -0.002 0.000 1.055 361 V CB 1.321 33.144 31.823 -0.000 0.000 0.969 361 V HN 0.376 nan 8.190 nan 0.000 0.482 362 T N 0.627 115.194 114.554 0.023 0.000 2.915 362 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 362 T C 1.459 176.182 174.700 0.039 0.000 1.071 362 T CA 1.514 63.632 62.100 0.030 0.000 1.132 362 T CB -0.203 68.677 68.868 0.021 0.000 0.878 362 T HN 0.730 nan 8.240 nan 0.000 0.479 363 E N 2.085 122.308 120.200 0.038 0.000 2.401 363 E HA -0.143 4.207 4.350 -0.000 0.000 0.199 363 E C 0.504 177.145 176.600 0.068 0.000 1.023 363 E CA 1.145 57.572 56.400 0.044 0.000 0.859 363 E CB -0.148 29.574 29.700 0.037 0.000 0.780 363 E HN 0.920 nan 8.360 nan 0.000 0.523 364 N N -1.863 116.897 118.700 0.101 0.000 2.365 364 N HA 0.070 4.810 4.740 -0.000 0.000 0.257 364 N C 0.577 176.197 175.510 0.184 0.000 1.287 364 N CA -0.175 52.970 53.050 0.158 0.000 0.882 364 N CB 0.501 39.158 38.487 0.284 0.000 1.250 364 N HN -0.189 nan 8.380 nan 0.000 0.507 365 T N -0.076 114.546 114.554 0.113 0.000 2.570 365 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 365 T C 1.647 176.410 174.700 0.105 0.000 1.071 365 T CA 2.206 64.365 62.100 0.099 0.000 1.172 365 T CB -0.733 68.170 68.868 0.059 0.000 0.864 365 T HN 0.602 nan 8.240 nan 0.000 0.421 366 G N 0.755 109.594 108.800 0.065 0.000 3.262 366 G HA2 0.057 4.017 3.960 -0.000 0.000 0.228 366 G HA3 0.057 4.017 3.960 -0.000 0.000 0.228 366 G C 1.262 176.176 174.900 0.023 0.000 1.197 366 G CA -0.152 44.977 45.100 0.050 0.000 0.819 366 G HN 0.248 nan 8.290 nan 0.000 0.531 367 K N 0.146 120.564 120.400 0.029 0.000 2.296 367 K HA 0.171 4.491 4.320 -0.000 0.000 0.200 367 K C -0.113 176.324 176.600 -0.273 0.000 1.048 367 K CA 0.048 56.235 56.287 -0.167 0.000 0.966 367 K CB -0.075 32.345 32.500 -0.133 0.000 0.754 367 K HN 0.366 nan 8.250 nan 0.000 0.466 368 F N 0.424 120.430 119.950 0.092 0.000 2.508 368 F HA 0.289 4.816 4.527 -0.000 0.000 0.325 368 F C 0.483 176.337 175.800 0.089 0.000 1.090 368 F CA -1.110 56.971 58.000 0.135 0.000 0.945 368 F CB 1.678 40.793 39.000 0.192 0.000 1.156 368 F HN -0.264 nan 8.300 nan 0.000 0.463 369 S N 2.540 118.408 115.700 0.280 0.000 2.503 369 S HA 0.806 5.276 4.470 -0.000 0.000 0.301 369 S C -1.139 173.537 174.600 0.127 0.000 1.087 369 S CA -0.709 57.586 58.200 0.158 0.000 1.042 369 S CB 1.480 64.727 63.200 0.079 0.000 1.043 369 S HN 0.306 nan 8.310 nan 0.000 0.489 370 I N 2.804 123.386 120.570 0.019 0.000 2.355 370 I HA 0.469 4.639 4.170 -0.000 0.000 0.288 370 I C -0.409 175.630 176.117 -0.129 0.000 0.999 370 I CA -1.635 59.567 61.300 -0.163 0.000 1.163 370 I CB 0.853 38.727 38.000 -0.210 0.000 1.316 370 I HN 0.714 nan 8.210 nan 0.000 0.454 371 I N 5.911 126.394 120.570 -0.144 0.000 2.362 371 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 371 I C 0.135 176.193 176.117 -0.098 0.000 0.994 371 I CA -0.562 60.689 61.300 -0.082 0.000 1.158 371 I CB 1.161 39.139 38.000 -0.037 0.000 1.315 371 I HN 0.459 nan 8.210 nan 0.000 0.451 372 E N 5.227 125.386 120.200 -0.068 0.000 2.191 372 E HA 0.560 4.910 4.350 -0.000 0.000 0.278 372 E C -0.762 175.828 176.600 -0.017 0.000 0.972 372 E CA -0.475 55.895 56.400 -0.050 0.000 0.804 372 E CB 2.172 31.848 29.700 -0.040 0.000 1.110 372 E HN 0.643 nan 8.360 nan 0.000 0.394 373 S N 2.451 118.151 115.700 0.000 0.000 2.537 373 S HA 0.432 4.902 4.470 -0.000 0.000 0.270 373 S C -1.185 173.429 174.600 0.023 0.000 1.142 373 S CA -1.024 57.183 58.200 0.012 0.000 0.870 373 S CB 1.835 65.043 63.200 0.013 0.000 1.112 373 S HN 0.303 nan 8.310 nan 0.000 0.466 374 Q N 1.542 121.356 119.800 0.023 0.000 2.327 374 Q HA 0.684 5.024 4.340 -0.000 0.000 0.270 374 Q C -0.605 175.411 176.000 0.026 0.000 1.022 374 Q CA -0.275 55.545 55.803 0.027 0.000 0.773 374 Q CB 2.130 30.885 28.738 0.027 0.000 1.251 374 Q HN 0.920 nan 8.270 nan 0.000 0.457 375 T N -0.856 113.716 114.554 0.030 0.000 2.916 375 T HA 0.738 5.088 4.350 -0.000 0.000 0.292 375 T C -0.744 173.974 174.700 0.030 0.000 1.055 375 T CA -1.094 61.023 62.100 0.028 0.000 1.009 375 T CB 1.869 70.756 68.868 0.032 0.000 1.118 375 T HN 0.480 nan 8.240 nan 0.000 0.497 376 R N 1.045 121.560 120.500 0.024 0.000 2.393 376 R HA 0.483 4.823 4.340 -0.000 0.000 0.315 376 R C -1.633 174.676 176.300 0.015 0.000 0.952 376 R CA -0.526 55.585 56.100 0.019 0.000 0.842 376 R CB 0.783 31.086 30.300 0.004 0.000 1.163 376 R HN 0.621 nan 8.270 nan 0.000 0.450 377 D N 2.246 122.655 120.400 0.015 0.000 2.381 377 D HA 0.258 4.898 4.640 -0.000 0.000 0.235 377 D C -0.997 175.284 176.300 -0.032 0.000 1.068 377 D CA -0.025 53.980 54.000 0.007 0.000 0.832 377 D CB 2.068 42.881 40.800 0.021 0.000 1.101 377 D HN 0.349 nan 8.370 nan 0.000 0.515 378 S N 0.897 116.551 115.700 -0.076 0.000 2.451 378 S HA 0.466 4.936 4.470 -0.000 0.000 0.301 378 S C -0.056 174.336 174.600 -0.346 0.000 1.116 378 S CA -0.758 57.304 58.200 -0.231 0.000 1.093 378 S CB 1.716 64.754 63.200 -0.269 0.000 1.017 378 S HN 0.140 nan 8.310 nan 0.000 0.482 379 V N 4.436 124.137 119.914 -0.355 0.000 2.350 379 V HA 0.359 4.479 4.120 -0.000 0.000 0.276 379 V C -1.117 174.746 176.094 -0.385 0.000 1.028 379 V CA -0.489 61.672 62.300 -0.230 0.000 0.860 379 V CB 0.080 31.880 31.823 -0.037 0.000 0.990 379 V HN 0.806 nan 8.190 nan 0.000 0.453 380 Y N 3.676 124.038 120.300 0.104 0.000 2.361 380 Y HA 0.606 5.156 4.550 0.000 0.000 0.332 380 Y C 0.524 176.457 175.900 0.054 0.000 1.101 380 Y CA -0.700 57.455 58.100 0.092 0.000 1.137 380 Y CB 1.346 39.832 38.460 0.044 0.000 1.207 380 Y HN 0.456 nan 8.280 nan 0.000 0.463 381 R N 1.547 122.153 120.500 0.177 0.000 2.312 381 R HA 0.342 4.682 4.340 -0.000 0.000 0.311 381 R C 0.584 176.862 176.300 -0.036 0.000 1.004 381 R CA -0.317 55.707 56.100 -0.127 0.000 0.902 381 R CB 0.981 31.219 30.300 -0.103 0.000 1.073 381 R HN 0.771 nan 8.270 nan 0.000 0.457 382 V N 1.886 121.735 119.914 -0.108 0.000 2.599 382 V HA 0.296 4.416 4.120 -0.000 0.000 0.245 382 V C 1.091 177.169 176.094 -0.027 0.000 1.046 382 V CA 0.882 63.186 62.300 0.006 0.000 1.065 382 V CB -0.705 31.124 31.823 0.010 0.000 0.703 382 V HN 0.697 nan 8.190 nan 0.000 0.464 390 R N 1.342 121.630 120.500 -0.352 0.000 2.668 390 R HA 0.701 5.041 4.340 -0.000 0.000 0.279 390 R C -0.726 175.242 176.300 -0.553 0.000 0.976 390 R CA -0.686 55.240 56.100 -0.290 0.000 0.978 390 R CB 1.440 31.670 30.300 -0.117 0.000 1.133 390 R HN 0.291 nan 8.270 nan 0.000 0.484 391 F N 2.868 122.825 119.950 0.013 0.000 2.375 391 F HA 0.372 4.899 4.527 0.000 0.000 0.361 391 F C -0.160 175.634 175.800 -0.010 0.000 1.117 391 F CA -0.750 57.260 58.000 0.018 0.000 1.037 391 F CB 0.905 39.916 39.000 0.018 0.000 1.192 391 F HN 0.069 nan 8.300 nan 0.000 0.452 392 L N 3.621 124.910 121.223 0.110 0.000 2.309 392 L HA 0.627 4.967 4.340 -0.000 0.000 0.282 392 L C 0.002 176.965 176.870 0.155 0.000 1.036 392 L CA -0.847 54.016 54.840 0.039 0.000 0.806 392 L CB 1.615 43.590 42.059 -0.140 0.000 1.220 392 L HN 0.537 nan 8.230 nan 0.000 0.429 393 R N 3.723 124.299 120.500 0.126 0.000 2.295 393 R HA 0.563 4.903 4.340 -0.000 0.000 0.324 393 R C -1.072 175.394 176.300 0.276 0.000 0.968 393 R CA -0.505 55.678 56.100 0.139 0.000 0.837 393 R CB 1.350 31.692 30.300 0.069 0.000 1.133 393 R HN 0.722 nan 8.270 nan 0.000 0.450 394 M N 3.547 123.283 119.600 0.227 0.000 2.167 394 M HA 0.323 4.803 4.480 -0.000 0.000 0.333 394 M C -1.286 175.064 176.300 0.082 0.000 1.030 394 M CA -0.277 55.133 55.300 0.183 0.000 0.963 394 M CB 1.782 34.428 32.600 0.077 0.000 1.589 394 M HN 0.496 nan 8.290 nan 0.000 0.431 395 S N 2.945 118.690 115.700 0.075 0.000 2.442 395 S HA 0.555 5.025 4.470 -0.000 0.000 0.297 395 S C -0.680 173.937 174.600 0.029 0.000 1.131 395 S CA -0.589 57.639 58.200 0.048 0.000 1.092 395 S CB 1.513 64.746 63.200 0.055 0.000 0.998 395 S HN 0.704 nan 8.310 nan 0.000 0.478 396 T N 2.230 116.796 114.554 0.020 0.000 2.809 396 T HA 0.236 4.586 4.350 -0.000 0.000 0.284 396 T C -0.542 174.167 174.700 0.016 0.000 0.992 396 T CA -0.710 61.398 62.100 0.013 0.000 0.957 396 T CB 1.052 69.925 68.868 0.008 0.000 0.942 396 T HN 0.510 nan 8.240 nan 0.000 0.439 397 D N 2.339 122.748 120.400 0.015 0.000 2.487 397 D HA 0.039 4.679 4.640 -0.000 0.000 0.243 397 D C 0.962 177.270 176.300 0.013 0.000 1.154 397 D CA -0.180 53.830 54.000 0.015 0.000 0.876 397 D CB 0.545 41.353 40.800 0.014 0.000 1.161 397 D HN 0.491 nan 8.370 nan 0.000 0.478 398 I N 3.360 123.938 120.570 0.014 0.000 3.291 398 I HA -0.121 4.049 4.170 -0.000 0.000 0.279 398 I C 2.030 178.153 176.117 0.010 0.000 1.294 398 I CA 0.216 61.523 61.300 0.012 0.000 1.428 398 I CB 0.026 38.035 38.000 0.015 0.000 1.070 398 I HN 0.231 nan 8.210 nan 0.000 0.478 399 K N 0.754 121.160 120.400 0.010 0.000 2.102 399 K HA 0.054 4.374 4.320 -0.000 0.000 0.206 399 K C 1.566 178.169 176.600 0.007 0.000 1.031 399 K CA 1.403 57.695 56.287 0.008 0.000 0.962 399 K CB -0.632 31.873 32.500 0.009 0.000 0.811 399 K HN 0.231 nan 8.250 nan 0.000 0.453 400 T N -0.358 114.200 114.554 0.007 0.000 3.467 400 T HA 0.207 4.557 4.350 -0.000 0.000 0.232 400 T C 0.973 175.675 174.700 0.004 0.000 0.876 400 T CA 0.056 62.160 62.100 0.005 0.000 0.939 400 T CB -0.766 68.106 68.868 0.006 0.000 1.165 400 T HN 0.332 nan 8.240 nan 0.000 0.615 401 G N 2.679 111.481 108.800 0.003 0.000 2.228 401 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.291 401 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.291 401 G C 0.327 175.226 174.900 -0.001 0.000 0.727 401 G CA 0.348 45.449 45.100 0.001 0.000 0.835 401 G HN 0.936 nan 8.290 nan 0.000 0.470 402 R N -0.273 120.228 120.500 0.001 0.000 2.254 402 R HA 0.398 4.738 4.340 -0.000 0.000 0.318 402 R C -0.423 175.877 176.300 0.000 0.000 1.031 402 R CA -0.815 55.285 56.100 0.000 0.000 0.905 402 R CB 1.191 31.494 30.300 0.005 0.000 1.050 402 R HN -0.064 nan 8.270 nan 0.000 0.456 403 V N 5.840 125.748 119.914 -0.010 0.000 2.421 403 V HA 0.064 4.184 4.120 -0.000 0.000 0.271 403 V C 1.469 177.571 176.094 0.013 0.000 1.031 403 V CA 0.712 63.005 62.300 -0.013 0.000 1.032 403 V CB 0.757 32.545 31.823 -0.059 0.000 1.009 403 V HN 1.082 nan 8.190 nan 0.000 0.477 404 G N 4.817 113.633 108.800 0.027 0.000 2.605 404 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 0.441 175.379 174.900 0.063 0.000 1.279 404 G CA 0.106 45.230 45.100 0.041 0.000 0.831 404 G HN 0.640 nan 8.290 nan 0.000 0.560 405 Q N -0.932 118.916 119.800 0.080 0.000 2.266 405 Q HA 0.577 4.917 4.340 -0.000 0.000 0.261 405 Q C -1.797 174.327 176.000 0.208 0.000 0.985 405 Q CA -0.582 55.290 55.803 0.115 0.000 0.873 405 Q CB 2.722 31.515 28.738 0.092 0.000 1.306 405 Q HN 0.370 nan 8.270 nan 0.000 0.447 406 F N 4.469 124.415 119.950 -0.008 0.000 2.676 406 F HA 0.457 4.984 4.527 0.000 0.000 0.371 406 F C -0.885 174.887 175.800 -0.046 0.000 1.141 406 F CA -0.852 57.135 58.000 -0.023 0.000 1.133 406 F CB 0.610 39.596 39.000 -0.022 0.000 1.376 406 F HN 0.494 nan 8.300 nan 0.000 0.491 407 I N 0.786 121.317 120.570 -0.065 0.000 3.042 407 I HA 0.552 4.722 4.170 -0.000 0.000 0.310 407 I C -1.512 174.482 176.117 -0.205 0.000 1.117 407 I CA -0.920 60.267 61.300 -0.188 0.000 1.003 407 I CB 2.340 40.288 38.000 -0.086 0.000 1.228 407 I HN 0.392 nan 8.210 nan 0.000 0.443 408 E N 3.380 123.453 120.200 -0.212 0.000 2.092 408 E HA 0.257 4.607 4.350 -0.000 0.000 0.271 408 E C -1.032 175.509 176.600 -0.097 0.000 0.919 408 E CA -0.730 55.589 56.400 -0.135 0.000 0.760 408 E CB 1.351 30.968 29.700 -0.139 0.000 1.106 408 E HN 0.511 nan 8.360 nan 0.000 0.408 409 K N 4.232 124.597 120.400 -0.060 0.000 2.276 409 K HA 0.198 4.518 4.320 -0.000 0.000 0.285 409 K C -0.662 175.868 176.600 -0.116 0.000 1.062 409 K CA -0.476 55.748 56.287 -0.104 0.000 0.918 409 K CB 0.535 32.967 32.500 -0.113 0.000 1.055 409 K HN 0.345 nan 8.250 nan 0.000 0.477 410 R N 3.414 123.833 120.500 -0.134 0.000 2.393 410 R HA 0.196 4.536 4.340 -0.000 0.000 0.315 410 R C -0.969 175.256 176.300 -0.125 0.000 0.952 410 R CA -0.920 55.140 56.100 -0.066 0.000 0.842 410 R CB 1.120 31.409 30.300 -0.017 0.000 1.163 410 R HN 0.666 nan 8.270 nan 0.000 0.450 411 H N 0.927 120.015 119.070 0.031 0.000 2.742 411 H HA 0.096 4.652 4.556 -0.000 0.000 0.302 411 H C 1.267 176.624 175.328 0.049 0.000 1.069 411 H CA -0.177 55.899 56.048 0.046 0.000 1.446 411 H CB 1.136 30.928 29.762 0.049 0.000 1.462 411 H HN 0.235 nan 8.280 nan 0.000 0.499 412 V N 2.001 121.994 119.914 0.131 0.000 2.672 412 V HA 0.340 4.460 4.120 -0.000 0.000 0.242 412 V C 0.968 177.141 176.094 0.131 0.000 1.059 412 V CA 1.138 63.488 62.300 0.084 0.000 1.081 412 V CB -0.091 31.733 31.823 0.001 0.000 0.752 412 V HN 0.884 nan 8.190 nan 0.000 0.472 413 A N 0.197 123.139 122.820 0.202 0.000 2.608 413 A HA 0.732 5.052 4.320 -0.000 0.000 0.292 413 A C -1.477 176.414 177.584 0.512 0.000 1.066 413 A CA -0.572 51.666 52.037 0.335 0.000 0.676 413 A CB 1.503 20.686 19.000 0.305 0.000 1.277 413 A HN 0.349 nan 8.150 nan 0.000 0.413 414 Q N 0.822 120.901 119.800 0.465 0.000 2.379 414 Q HA 0.843 5.183 4.340 -0.000 0.000 0.278 414 Q C -1.964 173.992 176.000 -0.075 0.000 1.068 414 Q CA -0.782 55.173 55.803 0.253 0.000 0.816 414 Q CB 2.061 30.882 28.738 0.139 0.000 1.387 414 Q HN 0.634 nan 8.270 nan 0.000 0.413 415 L N 2.679 123.644 121.223 -0.431 0.000 2.362 415 L HA 0.548 4.888 4.340 -0.000 0.000 0.271 415 L C -1.051 175.676 176.870 -0.239 0.000 1.002 415 L CA -1.141 53.379 54.840 -0.533 0.000 0.818 415 L CB 2.020 43.448 42.059 -1.051 0.000 1.298 415 L HN 0.658 nan 8.230 nan 0.000 0.420 416 L N 4.475 125.634 121.223 -0.106 0.000 2.265 416 L HA 0.353 4.693 4.340 -0.000 0.000 0.289 416 L C -0.957 175.932 176.870 0.031 0.000 1.033 416 L CA -0.806 54.034 54.840 0.000 0.000 0.814 416 L CB 1.499 43.636 42.059 0.130 0.000 1.203 416 L HN 0.324 nan 8.230 nan 0.000 0.423 417 L N 4.807 126.023 121.223 -0.012 0.000 2.264 417 L HA 0.274 4.614 4.340 -0.000 0.000 0.287 417 L C -0.310 176.584 176.870 0.040 0.000 1.039 417 L CA -0.291 54.554 54.840 0.009 0.000 0.829 417 L CB 0.444 42.468 42.059 -0.058 0.000 1.211 417 L HN 0.292 nan 8.230 nan 0.000 0.427 418 Y N 2.891 123.167 120.300 -0.040 0.000 2.465 418 Y HA 0.290 4.840 4.550 -0.000 0.000 0.331 418 Y C 0.172 176.024 175.900 -0.080 0.000 1.102 418 Y CA -0.094 57.929 58.100 -0.129 0.000 1.358 418 Y CB 0.776 39.112 38.460 -0.206 0.000 1.213 418 Y HN 0.605 nan 8.280 nan 0.000 0.525 419 S N 9.071 124.402 115.700 -0.614 0.000 2.252 419 S HA 0.204 4.674 4.470 -0.000 0.000 0.187 419 S C -2.117 172.107 174.600 -0.627 0.000 1.587 419 S CA -0.930 56.994 58.200 -0.460 0.000 1.215 419 S CB 0.893 63.971 63.200 -0.205 0.000 1.085 419 S HN 0.638 nan 8.310 nan 0.000 0.466 420 P HA 0.038 nan 4.420 nan 0.000 0.237 420 P C 0.630 177.756 177.300 -0.290 0.000 1.178 420 P CA 0.555 63.306 63.100 -0.582 0.000 0.766 420 P CB 0.215 31.654 31.700 -0.435 0.000 0.876 421 K N -0.721 119.534 120.400 -0.242 0.000 2.361 421 K HA 0.067 4.387 4.320 -0.000 0.000 0.196 421 K C 0.597 177.083 176.600 -0.190 0.000 1.039 421 K CA 0.351 56.533 56.287 -0.175 0.000 1.001 421 K CB 0.162 32.582 32.500 -0.134 0.000 0.795 421 K HN 0.251 nan 8.250 nan 0.000 0.495 422 D N -0.647 119.630 120.400 -0.206 0.000 2.385 422 D HA 0.065 4.705 4.640 -0.000 0.000 0.254 422 D C 0.783 176.947 176.300 -0.227 0.000 1.053 422 D CA -0.014 53.878 54.000 -0.180 0.000 0.992 422 D CB 1.901 42.640 40.800 -0.100 0.000 1.145 422 D HN -0.061 nan 8.370 nan 0.000 0.523 423 S N -0.686 114.865 115.700 -0.248 0.000 2.470 423 S HA -0.004 4.466 4.470 -0.000 0.000 0.225 423 S C 0.338 174.505 174.600 -0.721 0.000 1.006 423 S CA 0.404 58.332 58.200 -0.454 0.000 0.934 423 S CB -0.068 62.844 63.200 -0.480 0.000 0.778 423 S HN 0.426 nan 8.310 nan 0.000 0.517 424 Y N 1.487 121.770 120.300 -0.028 0.000 2.524 424 Y HA 0.588 5.138 4.550 0.000 0.000 0.344 424 Y C 0.128 176.047 175.900 0.032 0.000 1.012 424 Y CA -1.371 56.752 58.100 0.039 0.000 1.068 424 Y CB 1.114 39.664 38.460 0.151 0.000 1.249 424 Y HN 0.007 nan 8.280 nan 0.000 0.468 425 D N 0.328 120.831 120.400 0.172 0.000 2.478 425 D HA 0.527 5.167 4.640 -0.000 0.000 0.263 425 D C -1.089 175.234 176.300 0.038 0.000 1.153 425 D CA -0.323 53.712 54.000 0.058 0.000 1.038 425 D CB 2.218 43.031 40.800 0.022 0.000 1.120 425 D HN 0.176 nan 8.370 nan 0.000 0.564 426 V N 0.348 120.213 119.914 -0.081 0.000 2.789 426 V HA 0.270 4.390 4.120 -0.000 0.000 0.311 426 V C -0.509 175.485 176.094 -0.166 0.000 1.073 426 V CA -0.741 61.406 62.300 -0.256 0.000 0.921 426 V CB 2.374 33.980 31.823 -0.361 0.000 1.009 426 V HN 0.405 nan 8.190 nan 0.000 0.426 427 K N 5.400 125.697 120.400 -0.172 0.000 2.323 427 K HA 0.665 4.985 4.320 -0.000 0.000 0.259 427 K C -1.306 175.247 176.600 -0.079 0.000 0.947 427 K CA -0.531 55.702 56.287 -0.090 0.000 0.819 427 K CB 1.339 33.825 32.500 -0.024 0.000 1.109 427 K HN 0.626 nan 8.250 nan 0.000 0.429 428 I N 3.696 124.222 120.570 -0.074 0.000 2.336 428 I HA 0.197 4.367 4.170 -0.000 0.000 0.292 428 I C -0.186 176.007 176.117 0.127 0.000 0.991 428 I CA -0.556 60.770 61.300 0.045 0.000 1.227 428 I CB 1.754 39.785 38.000 0.052 0.000 1.366 428 I HN 0.693 nan 8.210 nan 0.000 0.466 429 S N 7.193 123.046 115.700 0.255 0.000 2.542 429 S HA 0.726 5.196 4.470 -0.000 0.000 0.293 429 S C -0.930 173.867 174.600 0.329 0.000 1.089 429 S CA -0.829 57.563 58.200 0.321 0.000 0.961 429 S CB 2.206 65.548 63.200 0.236 0.000 1.062 429 S HN 0.614 nan 8.310 nan 0.000 0.483 430 L N 3.059 124.470 121.223 0.312 0.000 2.377 430 L HA 0.591 4.931 4.340 -0.000 0.000 0.270 430 L C -1.393 175.521 176.870 0.073 0.000 0.991 430 L CA -0.448 54.463 54.840 0.118 0.000 0.851 430 L CB 1.015 43.049 42.059 -0.042 0.000 1.218 430 L HN 0.755 nan 8.230 nan 0.000 0.420 431 N N 4.900 123.615 118.700 0.024 0.000 2.402 431 N HA 0.629 5.369 4.740 -0.000 0.000 0.294 431 N C -1.190 174.293 175.510 -0.045 0.000 1.203 431 N CA -0.480 52.543 53.050 -0.045 0.000 0.838 431 N CB 2.505 40.914 38.487 -0.130 0.000 1.306 431 N HN 0.438 nan 8.380 nan 0.000 0.510 432 L N 0.696 121.883 121.223 -0.060 0.000 2.329 432 L HA 0.401 4.741 4.340 -0.000 0.000 0.279 432 L C 0.304 177.154 176.870 -0.033 0.000 1.014 432 L CA -0.441 54.394 54.840 -0.008 0.000 0.814 432 L CB 1.589 43.657 42.059 0.014 0.000 1.257 432 L HN 0.334 nan 8.230 nan 0.000 0.424 433 E N 4.454 124.664 120.200 0.018 0.000 2.261 433 E HA 0.294 4.644 4.350 -0.000 0.000 0.239 433 E C -1.049 175.467 176.600 -0.140 0.000 0.991 433 E CA -0.331 56.048 56.400 -0.035 0.000 0.847 433 E CB 0.674 30.384 29.700 0.017 0.000 1.223 433 E HN 0.426 nan 8.360 nan 0.000 0.446 434 L N 4.110 125.185 121.223 -0.246 0.000 2.369 434 L HA 0.237 4.577 4.340 -0.000 0.000 0.279 434 L C -2.097 174.522 176.870 -0.419 0.000 1.108 434 L CA -2.030 52.528 54.840 -0.471 0.000 0.852 434 L CB -0.279 41.582 42.059 -0.331 0.000 1.169 434 L HN 0.103 nan 8.230 nan 0.000 0.452 435 P HA 0.040 nan 4.420 nan 0.000 0.271 435 P C -0.102 177.013 177.300 -0.308 0.000 1.226 435 P CA -0.257 62.648 63.100 -0.324 0.000 0.765 435 P CB 0.653 32.201 31.700 -0.254 0.000 0.835 436 V N 6.902 126.613 119.914 -0.338 0.000 2.694 436 V HA -0.044 4.076 4.120 -0.000 0.000 0.306 436 V C -0.904 175.078 176.094 -0.187 0.000 1.054 436 V CA -0.254 61.818 62.300 -0.381 0.000 1.161 436 V CB -0.175 31.149 31.823 -0.833 0.000 0.916 436 V HN 0.664 nan 8.190 nan 0.000 0.490 437 P HA 0.103 nan 4.420 nan 0.000 0.197 437 P C 0.994 178.286 177.300 -0.013 0.000 1.043 437 P CA 1.299 64.359 63.100 -0.067 0.000 0.815 437 P CB 0.114 31.778 31.700 -0.059 0.000 0.666 438 D N -1.913 118.490 120.400 0.005 0.000 2.423 438 D HA 0.027 4.667 4.640 -0.000 0.000 0.208 438 D C 0.661 176.998 176.300 0.061 0.000 1.068 438 D CA -0.173 53.844 54.000 0.029 0.000 0.860 438 D CB -0.570 40.240 40.800 0.017 0.000 0.992 438 D HN 0.114 nan 8.370 nan 0.000 0.504 439 N N 1.621 120.371 118.700 0.083 0.000 2.440 439 N HA 0.348 5.088 4.740 -0.000 0.000 0.265 439 N C -0.448 175.217 175.510 0.259 0.000 1.239 439 N CA 0.729 53.879 53.050 0.167 0.000 0.909 439 N CB 0.734 39.373 38.487 0.254 0.000 1.066 439 N HN 0.664 nan 8.380 nan 0.000 0.474 440 D N 3.198 123.719 120.400 0.202 0.000 2.302 440 D HA 0.175 4.815 4.640 -0.000 0.000 0.248 440 D C -1.558 174.874 176.300 0.221 0.000 1.094 440 D CA -1.413 52.698 54.000 0.184 0.000 0.897 440 D CB 0.884 41.731 40.800 0.078 0.000 1.200 440 D HN 0.196 nan 8.370 nan 0.000 0.429 441 P HA -0.033 nan 4.420 nan 0.000 0.198 441 P C -1.423 175.781 177.300 -0.161 0.000 1.020 441 P CA 1.003 63.901 63.100 -0.337 0.000 0.835 441 P CB -1.125 30.278 31.700 -0.496 0.000 0.659 442 P HA -0.211 nan 4.420 nan 0.000 0.219 442 P C 1.522 178.781 177.300 -0.068 0.000 1.151 442 P CA 1.826 64.875 63.100 -0.085 0.000 0.850 442 P CB -0.425 31.239 31.700 -0.060 0.000 0.784 443 E N -0.926 119.241 120.200 -0.056 0.000 2.033 443 E HA -0.106 4.244 4.350 -0.000 0.000 0.189 443 E C 1.938 178.455 176.600 -0.138 0.000 0.979 443 E CA 0.821 57.177 56.400 -0.074 0.000 0.802 443 E CB -0.205 29.466 29.700 -0.049 0.000 0.763 443 E HN 0.246 nan 8.360 nan 0.000 0.449 444 K N 0.186 120.471 120.400 -0.192 0.000 2.103 444 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 444 K C 1.404 177.602 176.600 -0.671 0.000 1.052 444 K CA 1.100 57.099 56.287 -0.481 0.000 0.945 444 K CB 0.046 32.108 32.500 -0.728 0.000 0.722 444 K HN 0.270 nan 8.250 nan 0.000 0.443 445 Y N 0.297 120.420 120.300 -0.294 0.000 2.481 445 Y HA 0.242 4.792 4.550 0.000 0.000 0.247 445 Y C 1.896 177.581 175.900 -0.358 0.000 1.151 445 Y CA -0.275 57.528 58.100 -0.495 0.000 1.238 445 Y CB 0.400 38.266 38.460 -0.991 0.000 1.179 445 Y HN -0.132 nan 8.280 nan 0.000 0.524 446 K N 0.186 120.526 120.400 -0.100 0.000 2.217 446 K HA -0.134 4.186 4.320 -0.000 0.000 0.202 446 K C 2.364 178.946 176.600 -0.030 0.000 1.051 446 K CA 1.086 57.349 56.287 -0.039 0.000 0.952 446 K CB 0.086 32.563 32.500 -0.038 0.000 0.736 446 K HN 0.260 nan 8.250 nan 0.000 0.453 447 S N 0.169 115.827 115.700 -0.070 0.000 2.343 447 S HA -0.105 4.365 4.470 -0.000 0.000 0.219 447 S C 1.064 175.653 174.600 -0.019 0.000 1.033 447 S CA 0.928 59.095 58.200 -0.055 0.000 1.014 447 S CB 0.039 63.184 63.200 -0.092 0.000 0.915 447 S HN 0.212 nan 8.310 nan 0.000 0.435 448 Q N 1.353 121.138 119.800 -0.026 0.000 2.249 448 Q HA 0.315 4.655 4.340 -0.000 0.000 0.226 448 Q C -0.261 175.846 176.000 0.178 0.000 0.983 448 Q CA -0.018 55.817 55.803 0.053 0.000 0.930 448 Q CB 1.434 30.201 28.738 0.049 0.000 1.193 448 Q HN 0.612 nan 8.270 nan 0.000 0.508 449 S N 0.781 116.594 115.700 0.187 0.000 2.475 449 S HA 0.530 5.000 4.470 -0.000 0.000 0.281 449 S C -2.398 172.355 174.600 0.254 0.000 1.198 449 S CA -1.314 57.005 58.200 0.198 0.000 1.063 449 S CB 0.796 64.060 63.200 0.106 0.000 0.972 449 S HN 0.238 nan 8.310 nan 0.000 0.486 450 P HA 0.182 nan 4.420 nan 0.000 0.269 450 P C 0.789 178.080 177.300 -0.015 0.000 1.215 450 P CA -0.547 62.486 63.100 -0.112 0.000 0.780 450 P CB 0.234 31.742 31.700 -0.321 0.000 0.898 451 I N -1.266 119.299 120.570 -0.008 0.000 3.419 451 I HA 0.111 4.281 4.170 -0.000 0.000 0.286 451 I C 0.217 176.342 176.117 0.013 0.000 1.268 451 I CA 0.234 61.563 61.300 0.048 0.000 1.414 451 I CB -0.289 37.785 38.000 0.124 0.000 1.074 451 I HN 0.215 nan 8.210 nan 0.000 0.457 452 S N -0.547 115.132 115.700 -0.034 0.000 2.543 452 S HA 0.589 5.059 4.470 -0.000 0.000 0.274 452 S C -1.005 173.561 174.600 -0.058 0.000 1.149 452 S CA -0.884 57.301 58.200 -0.025 0.000 0.866 452 S CB 1.889 65.079 63.200 -0.016 0.000 1.111 452 S HN 0.241 nan 8.310 nan 0.000 0.457 453 E N 0.169 120.365 120.200 -0.007 0.000 2.256 453 E HA 0.532 4.882 4.350 -0.000 0.000 0.268 453 E C -1.173 175.506 176.600 0.131 0.000 0.877 453 E CA -0.563 55.839 56.400 0.003 0.000 0.757 453 E CB 1.946 31.602 29.700 -0.072 0.000 1.183 453 E HN 0.526 nan 8.360 nan 0.000 0.418 454 R N 1.559 122.114 120.500 0.092 0.000 2.437 454 R HA 0.441 4.781 4.340 -0.000 0.000 0.310 454 R C -0.964 175.401 176.300 0.108 0.000 0.955 454 R CA -0.539 55.622 56.100 0.103 0.000 0.851 454 R CB 1.983 32.303 30.300 0.034 0.000 1.161 454 R HN 0.346 nan 8.270 nan 0.000 0.446 455 T N 3.279 117.919 114.554 0.143 0.000 2.767 455 T HA 0.302 4.652 4.350 -0.000 0.000 0.284 455 T C -0.366 174.357 174.700 0.039 0.000 0.973 455 T CA -0.526 61.639 62.100 0.109 0.000 0.996 455 T CB 1.002 69.978 68.868 0.180 0.000 0.927 455 T HN 0.239 nan 8.240 nan 0.000 0.456 456 K N 2.628 123.049 120.400 0.034 0.000 2.394 456 K HA 0.321 4.641 4.320 -0.000 0.000 0.260 456 K C -0.951 175.670 176.600 0.034 0.000 0.967 456 K CA -0.748 55.555 56.287 0.026 0.000 0.855 456 K CB 1.180 33.701 32.500 0.034 0.000 1.101 456 K HN 0.395 nan 8.250 nan 0.000 0.433 457 D N 3.368 123.789 120.400 0.035 0.000 2.443 457 D HA 0.129 4.769 4.640 -0.000 0.000 0.221 457 D C -0.941 175.411 176.300 0.087 0.000 1.097 457 D CA -0.474 53.558 54.000 0.053 0.000 0.865 457 D CB 0.538 41.368 40.800 0.051 0.000 1.034 457 D HN 0.407 nan 8.370 nan 0.000 0.511 458 R N 2.720 123.264 120.500 0.073 0.000 2.670 458 R HA 0.625 4.965 4.340 -0.000 0.000 0.289 458 R C -1.671 174.653 176.300 0.041 0.000 0.965 458 R CA -0.784 55.367 56.100 0.085 0.000 0.899 458 R CB 1.511 31.854 30.300 0.070 0.000 1.173 458 R HN 0.127 nan 8.270 nan 0.000 0.456 459 V N 3.261 123.197 119.914 0.036 0.000 2.378 459 V HA 0.366 4.486 4.120 -0.000 0.000 0.288 459 V C -0.723 175.295 176.094 -0.126 0.000 1.016 459 V CA -0.582 61.665 62.300 -0.089 0.000 0.840 459 V CB 1.723 33.497 31.823 -0.081 0.000 0.994 459 V HN 0.852 nan 8.190 nan 0.000 0.431 460 S N 4.648 120.228 115.700 -0.199 0.000 2.454 460 S HA 0.737 5.207 4.470 -0.000 0.000 0.306 460 S C -1.163 173.276 174.600 -0.268 0.000 1.100 460 S CA -0.513 57.623 58.200 -0.106 0.000 1.087 460 S CB 1.040 64.235 63.200 -0.007 0.000 1.019 460 S HN 0.556 nan 8.310 nan 0.000 0.480 461 Y N 2.071 122.431 120.300 0.099 0.000 2.328 461 Y HA 0.462 5.012 4.550 0.000 0.000 0.333 461 Y C 0.073 176.112 175.900 0.233 0.000 0.958 461 Y CA -0.869 57.333 58.100 0.169 0.000 1.167 461 Y CB 0.800 39.352 38.460 0.153 0.000 1.151 461 Y HN 0.460 nan 8.280 nan 0.000 0.470 462 I N 3.912 124.687 120.570 0.341 0.000 2.385 462 I HA 0.175 4.345 4.170 -0.000 0.000 0.294 462 I C -0.121 176.124 176.117 0.213 0.000 0.988 462 I CA -0.395 61.044 61.300 0.231 0.000 1.265 462 I CB 1.350 39.422 38.000 0.121 0.000 1.388 462 I HN 0.685 nan 8.210 nan 0.000 0.480 463 H N 7.136 126.215 119.070 0.015 0.000 2.675 463 H HA 0.123 4.679 4.556 -0.000 0.000 0.258 463 H C 0.653 175.910 175.328 -0.118 0.000 1.271 463 H CA -0.145 55.780 56.048 -0.206 0.000 1.462 463 H CB 0.826 30.423 29.762 -0.275 0.000 1.467 463 H HN 0.706 nan 8.280 nan 0.000 0.501 464 N N 3.067 121.567 118.700 -0.333 0.000 2.289 464 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 464 N C 0.164 175.528 175.510 -0.244 0.000 1.016 464 N CA 1.017 53.943 53.050 -0.207 0.000 0.872 464 N CB 0.313 38.708 38.487 -0.153 0.000 0.973 464 N HN 0.554 nan 8.380 nan 0.000 0.433 465 D N -0.125 119.994 120.400 -0.468 0.000 2.312 465 D HA -0.057 4.583 4.640 -0.000 0.000 0.211 465 D C 1.167 177.434 176.300 -0.054 0.000 0.964 465 D CA 0.802 54.649 54.000 -0.255 0.000 0.877 465 D CB 0.009 40.656 40.800 -0.255 0.000 0.924 465 D HN 0.451 nan 8.370 nan 0.000 0.515 466 S N -0.836 114.906 115.700 0.070 0.000 2.664 466 S HA 0.131 4.601 4.470 -0.000 0.000 0.245 466 S C 0.810 175.484 174.600 0.123 0.000 1.019 466 S CA -0.499 57.799 58.200 0.164 0.000 0.996 466 S CB -0.632 62.717 63.200 0.248 0.000 0.878 466 S HN 0.200 nan 8.310 nan 0.000 0.493 467 C N 1.395 120.731 119.300 0.061 0.000 4.114 467 C HA -0.120 4.340 4.460 -0.000 0.000 0.300 467 C C 0.651 175.701 174.990 0.099 0.000 1.423 467 C CA 0.871 59.921 59.018 0.053 0.000 2.034 467 C CB -3.150 24.614 27.740 0.040 0.000 1.299 467 C HN 0.772 nan 8.230 nan 0.000 0.727 468 T N -0.594 114.044 114.554 0.140 0.000 2.903 468 T HA 0.663 5.013 4.350 -0.000 0.000 0.299 468 T C -0.367 174.447 174.700 0.190 0.000 1.093 468 T CA -0.647 61.565 62.100 0.186 0.000 1.002 468 T CB 2.212 71.212 68.868 0.219 0.000 1.127 468 T HN 0.559 nan 8.240 nan 0.000 0.488 469 R N 2.123 122.741 120.500 0.197 0.000 2.621 469 R HA 0.691 5.031 4.340 -0.000 0.000 0.292 469 R C -1.436 174.998 176.300 0.223 0.000 0.969 469 R CA -0.660 55.564 56.100 0.207 0.000 0.887 469 R CB 0.968 31.364 30.300 0.160 0.000 1.180 469 R HN 0.588 nan 8.270 nan 0.000 0.450 470 I N 3.761 124.484 120.570 0.255 0.000 2.354 470 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 470 I C -0.776 175.487 176.117 0.243 0.000 0.989 470 I CA -0.759 60.682 61.300 0.236 0.000 1.188 470 I CB 1.852 39.975 38.000 0.204 0.000 1.342 470 I HN 0.477 nan 8.210 nan 0.000 0.457 471 D N 7.873 128.391 120.400 0.197 0.000 2.505 471 D HA 0.528 5.168 4.640 -0.000 0.000 0.249 471 D C -0.409 175.994 176.300 0.172 0.000 1.082 471 D CA -0.134 53.966 54.000 0.167 0.000 0.839 471 D CB 2.757 43.639 40.800 0.138 0.000 1.317 471 D HN 0.284 nan 8.370 nan 0.000 0.497 472 I N 1.788 122.457 120.570 0.165 0.000 2.411 472 I HA 0.232 4.402 4.170 -0.000 0.000 0.284 472 I C -0.498 175.810 176.117 0.317 0.000 1.012 472 I CA -0.238 61.164 61.300 0.171 0.000 1.119 472 I CB 1.669 39.654 38.000 -0.024 0.000 1.261 472 I HN 0.094 nan 8.210 nan 0.000 0.448 473 T N 5.271 120.096 114.554 0.451 0.000 2.893 473 T HA 0.337 4.687 4.350 -0.000 0.000 0.293 473 T C -0.616 174.188 174.700 0.172 0.000 1.027 473 T CA -0.830 61.438 62.100 0.280 0.000 0.988 473 T CB 2.590 71.549 68.868 0.151 0.000 1.043 473 T HN 0.423 nan 8.240 nan 0.000 0.461 474 K N 2.272 122.698 120.400 0.042 0.000 2.307 474 K HA 0.674 4.994 4.320 -0.000 0.000 0.263 474 K C -1.004 175.489 176.600 -0.178 0.000 0.973 474 K CA -0.682 55.469 56.287 -0.226 0.000 0.846 474 K CB 1.351 33.730 32.500 -0.202 0.000 1.100 474 K HN 0.464 nan 8.250 nan 0.000 0.438 475 V N 3.261 123.025 119.914 -0.250 0.000 2.555 475 V HA 0.482 4.602 4.120 -0.000 0.000 0.302 475 V C -1.207 174.764 176.094 -0.205 0.000 1.038 475 V CA -0.527 61.678 62.300 -0.158 0.000 0.887 475 V CB 1.854 33.625 31.823 -0.086 0.000 0.991 475 V HN 0.790 nan 8.190 nan 0.000 0.434 476 E N 4.969 125.063 120.200 -0.178 0.000 2.073 476 E HA 0.384 4.734 4.350 -0.000 0.000 0.269 476 E C -0.900 175.461 176.600 -0.399 0.000 0.917 476 E CA -0.179 56.036 56.400 -0.309 0.000 0.757 476 E CB 1.055 30.578 29.700 -0.295 0.000 1.111 476 E HN 0.759 nan 8.360 nan 0.000 0.410 477 N N 4.195 122.699 118.700 -0.327 0.000 2.678 477 N HA 0.138 4.878 4.740 -0.000 0.000 0.231 477 N C 0.021 175.428 175.510 -0.171 0.000 1.038 477 N CA -0.210 52.733 53.050 -0.178 0.000 0.932 477 N CB 0.863 39.285 38.487 -0.108 0.000 1.176 477 N HN 0.390 nan 8.380 nan 0.000 0.511 488 E N 2.135 122.248 120.200 -0.145 0.000 2.289 488 E HA 0.495 4.845 4.350 -0.000 0.000 0.278 488 E C -0.365 176.136 176.600 -0.165 0.000 1.032 488 E CA 0.092 56.421 56.400 -0.118 0.000 0.854 488 E CB 0.847 30.495 29.700 -0.087 0.000 1.046 488 E HN 0.464 nan 8.360 nan 0.000 0.409 489 T N 3.469 117.927 114.554 -0.160 0.000 2.875 489 T HA 0.521 4.871 4.350 -0.000 0.000 0.284 489 T C -0.635 173.904 174.700 -0.269 0.000 0.995 489 T CA -0.792 61.166 62.100 -0.236 0.000 1.060 489 T CB 1.245 69.962 68.868 -0.251 0.000 0.967 489 T HN 0.567 nan 8.240 nan 0.000 0.476 490 T N -0.057 114.277 114.554 -0.367 0.000 2.916 490 T HA 0.422 4.772 4.350 -0.000 0.000 0.298 490 T C -1.060 173.341 174.700 -0.499 0.000 1.031 490 T CA -0.970 60.939 62.100 -0.318 0.000 0.993 490 T CB 1.062 69.841 68.868 -0.149 0.000 1.045 490 T HN 0.573 nan 8.240 nan 0.000 0.454 491 H N 2.312 121.260 119.070 -0.204 0.000 2.597 491 H HA 0.412 4.968 4.556 -0.000 0.000 0.303 491 H C -0.292 174.997 175.328 -0.064 0.000 1.057 491 H CA -0.367 55.462 56.048 -0.365 0.000 1.261 491 H CB 1.085 30.517 29.762 -0.551 0.000 1.397 491 H HN 0.696 nan 8.280 nan 0.000 0.461 492 E N 2.340 122.623 120.200 0.139 0.000 2.183 492 E HA 0.418 4.768 4.350 -0.000 0.000 0.271 492 E C -0.651 176.125 176.600 0.292 0.000 0.919 492 E CA -0.966 55.544 56.400 0.183 0.000 0.781 492 E CB 2.913 32.680 29.700 0.112 0.000 1.140 492 E HN 0.177 nan 8.360 nan 0.000 0.402 493 V N 2.993 123.055 119.914 0.247 0.000 2.409 493 V HA 0.324 4.444 4.120 -0.000 0.000 0.291 493 V C -0.455 175.820 176.094 0.303 0.000 1.020 493 V CA -0.528 61.910 62.300 0.230 0.000 0.848 493 V CB 1.438 33.317 31.823 0.093 0.000 0.990 493 V HN 0.688 nan 8.190 nan 0.000 0.430 494 E N 4.039 124.392 120.200 0.254 0.000 2.367 494 E HA 0.701 5.051 4.350 -0.000 0.000 0.273 494 E C -1.745 174.994 176.600 0.233 0.000 0.903 494 E CA -0.895 55.645 56.400 0.234 0.000 0.764 494 E CB 2.893 32.699 29.700 0.176 0.000 1.252 494 E HN 0.365 nan 8.360 nan 0.000 0.446 495 L N 1.710 123.068 121.223 0.224 0.000 2.362 495 L HA 0.422 4.762 4.340 -0.000 0.000 0.275 495 L C -0.820 176.239 176.870 0.315 0.000 0.998 495 L CA -0.214 54.768 54.840 0.238 0.000 0.820 495 L CB 1.887 44.052 42.059 0.176 0.000 1.270 495 L HN 0.526 nan 8.230 nan 0.000 0.415 496 E N 3.140 123.514 120.200 0.289 0.000 2.256 496 E HA 0.457 4.807 4.350 -0.000 0.000 0.268 496 E C -1.224 175.498 176.600 0.204 0.000 0.877 496 E CA -0.748 55.800 56.400 0.246 0.000 0.757 496 E CB 2.091 31.888 29.700 0.161 0.000 1.183 496 E HN 0.558 nan 8.360 nan 0.000 0.418 497 I N 3.702 124.324 120.570 0.087 0.000 2.638 497 I HA 0.085 4.255 4.170 -0.000 0.000 0.286 497 I C 0.273 176.388 176.117 -0.004 0.000 1.088 497 I CA -0.199 61.098 61.300 -0.006 0.000 1.397 497 I CB 0.666 38.513 38.000 -0.255 0.000 1.414 497 I HN 0.570 nan 8.210 nan 0.000 0.566 498 N N 4.548 123.254 118.700 0.011 0.000 2.416 498 N HA -0.028 4.712 4.740 -0.000 0.000 0.265 498 N C 0.603 176.103 175.510 -0.017 0.000 1.195 498 N CA 0.082 53.137 53.050 0.008 0.000 0.943 498 N CB 0.949 39.445 38.487 0.015 0.000 1.115 498 N HN 0.704 nan 8.380 nan 0.000 0.481 499 T N 4.653 119.194 114.554 -0.022 0.000 2.652 499 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 499 T C -1.014 173.663 174.700 -0.039 0.000 1.039 499 T CA 1.325 63.399 62.100 -0.043 0.000 1.153 499 T CB -0.740 68.097 68.868 -0.051 0.000 0.863 499 T HN 0.594 nan 8.240 nan 0.000 0.428 500 P HA 0.051 nan 4.420 nan 0.000 0.217 500 P C 1.421 178.718 177.300 -0.005 0.000 1.150 500 P CA 1.148 64.233 63.100 -0.025 0.000 0.832 500 P CB -0.248 31.439 31.700 -0.021 0.000 0.787 501 A N -0.553 122.267 122.820 -0.000 0.000 1.969 501 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 501 A C 2.087 179.691 177.584 0.034 0.000 1.169 501 A CA 1.183 53.229 52.037 0.015 0.000 0.635 501 A CB -1.575 17.431 19.000 0.010 0.000 0.810 501 A HN 0.131 nan 8.150 nan 0.000 0.445 502 L N -0.263 120.969 121.223 0.016 0.000 2.017 502 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 502 L C 2.165 179.095 176.870 0.100 0.000 1.073 502 L CA 1.722 56.583 54.840 0.035 0.000 0.745 502 L CB -0.565 41.475 42.059 -0.032 0.000 0.894 502 L HN 0.400 nan 8.230 nan 0.000 0.432 503 L N -0.893 120.358 121.223 0.047 0.000 2.240 503 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 503 L C 2.320 179.267 176.870 0.128 0.000 1.106 503 L CA 0.708 55.587 54.840 0.065 0.000 0.793 503 L CB -0.556 41.487 42.059 -0.027 0.000 0.927 503 L HN 0.431 nan 8.230 nan 0.000 0.446 504 N N 0.354 119.107 118.700 0.089 0.000 2.171 504 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 504 N C 1.861 177.444 175.510 0.122 0.000 1.021 504 N CA 1.289 54.387 53.050 0.080 0.000 0.854 504 N CB 0.251 38.766 38.487 0.046 0.000 0.994 504 N HN 0.267 nan 8.380 nan 0.000 0.426 505 A N 0.531 123.452 122.820 0.167 0.000 1.930 505 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 505 A C 1.989 179.744 177.584 0.285 0.000 1.175 505 A CA 0.861 53.034 52.037 0.226 0.000 0.627 505 A CB -0.881 18.278 19.000 0.265 0.000 0.815 505 A HN 0.441 nan 8.150 nan 0.000 0.443 506 F N 1.329 121.376 119.950 0.161 0.000 2.113 506 F HA -0.151 4.376 4.527 0.000 0.000 0.297 506 F C 1.655 177.526 175.800 0.118 0.000 1.103 506 F CA 1.968 60.013 58.000 0.076 0.000 1.248 506 F CB -0.095 38.941 39.000 0.061 0.000 0.999 506 F HN 0.230 nan 8.300 nan 0.000 0.475 507 D N 0.133 120.640 120.400 0.179 0.000 2.218 507 D HA -0.183 4.457 4.640 -0.000 0.000 0.204 507 D C 0.962 177.272 176.300 0.017 0.000 0.976 507 D CA 1.250 55.232 54.000 -0.031 0.000 0.853 507 D CB -0.760 40.005 40.800 -0.059 0.000 0.939 507 D HN 0.520 nan 8.370 nan 0.000 0.481 508 N N 0.395 119.124 118.700 0.049 0.000 2.362 508 N HA 0.138 4.878 4.740 -0.000 0.000 0.211 508 N C 1.446 176.968 175.510 0.020 0.000 1.170 508 N CA -0.243 52.831 53.050 0.041 0.000 0.828 508 N CB 0.517 39.030 38.487 0.043 0.000 1.034 508 N HN 0.126 nan 8.380 nan 0.000 0.475 509 I N 0.447 120.992 120.570 -0.042 0.000 2.617 509 I HA -0.192 3.978 4.170 -0.000 0.000 0.256 509 I C 2.272 178.312 176.117 -0.129 0.000 1.167 509 I CA 1.092 62.290 61.300 -0.169 0.000 1.469 509 I CB 0.002 37.746 38.000 -0.426 0.000 1.098 509 I HN 0.271 nan 8.210 nan 0.000 0.436 510 T N -1.708 112.774 114.554 -0.119 0.000 2.770 510 T HA -0.184 4.166 4.350 -0.000 0.000 0.258 510 T C 1.899 176.584 174.700 -0.025 0.000 1.039 510 T CA 1.309 63.372 62.100 -0.062 0.000 1.143 510 T CB -0.984 67.789 68.868 -0.159 0.000 0.866 510 T HN 0.468 nan 8.240 nan 0.000 0.428 511 N N 2.349 121.044 118.700 -0.008 0.000 2.021 511 N HA -0.232 4.508 4.740 -0.000 0.000 0.198 511 N C -0.094 175.417 175.510 0.001 0.000 1.041 511 N CA 2.069 55.117 53.050 -0.003 0.000 0.862 511 N CB -0.201 38.289 38.487 0.005 0.000 1.048 511 N HN 0.503 nan 8.380 nan 0.000 0.427 512 D N -0.701 119.704 120.400 0.007 0.000 2.584 512 D HA 0.157 4.797 4.640 -0.000 0.000 0.238 512 D C -0.321 175.998 176.300 0.031 0.000 1.302 512 D CA -0.276 53.733 54.000 0.016 0.000 0.884 512 D CB 0.647 41.459 40.800 0.020 0.000 1.456 512 D HN 0.049 nan 8.370 nan 0.000 0.528 513 S N 2.114 117.827 115.700 0.023 0.000 2.537 513 S HA -0.090 4.380 4.470 -0.000 0.000 0.240 513 S C 1.588 176.243 174.600 0.092 0.000 0.981 513 S CA 0.985 59.214 58.200 0.048 0.000 0.948 513 S CB 0.022 63.221 63.200 -0.001 0.000 0.759 513 S HN 0.416 nan 8.310 nan 0.000 0.531 514 K N 0.711 121.147 120.400 0.061 0.000 2.148 514 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 514 K C 2.153 178.791 176.600 0.064 0.000 1.050 514 K CA 1.314 57.632 56.287 0.052 0.000 0.942 514 K CB -0.115 32.404 32.500 0.032 0.000 0.724 514 K HN 0.529 nan 8.250 nan 0.000 0.446 515 E N 0.466 120.713 120.200 0.079 0.000 2.028 515 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 515 E C 1.987 178.650 176.600 0.104 0.000 0.988 515 E CA 1.049 57.497 56.400 0.080 0.000 0.799 515 E CB -0.146 29.604 29.700 0.084 0.000 0.755 515 E HN 0.333 nan 8.360 nan 0.000 0.447 516 Y N 0.829 121.150 120.300 0.035 0.000 2.181 516 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 516 Y C 2.020 177.949 175.900 0.049 0.000 1.146 516 Y CA 1.866 59.998 58.100 0.054 0.000 1.164 516 Y CB -0.525 37.970 38.460 0.058 0.000 0.982 516 Y HN 0.133 nan 8.280 nan 0.000 0.515 517 A N -0.361 122.471 122.820 0.021 0.000 1.902 517 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 517 A C 2.454 179.994 177.584 -0.073 0.000 1.181 517 A CA 2.111 54.124 52.037 -0.041 0.000 0.623 517 A CB -1.316 17.717 19.000 0.055 0.000 0.818 517 A HN 0.589 nan 8.150 nan 0.000 0.443 518 S N -1.086 114.596 115.700 -0.030 0.000 2.496 518 S HA 0.009 4.479 4.470 -0.000 0.000 0.224 518 S C 1.743 176.330 174.600 -0.021 0.000 0.996 518 S CA 0.996 59.188 58.200 -0.013 0.000 0.927 518 S CB -0.267 62.938 63.200 0.009 0.000 0.774 518 S HN 0.385 nan 8.310 nan 0.000 0.524 519 L N 0.977 122.163 121.223 -0.061 0.000 2.179 519 L HA 0.267 4.607 4.340 -0.000 0.000 0.208 519 L C 1.974 178.810 176.870 -0.057 0.000 1.096 519 L CA 1.261 56.071 54.840 -0.050 0.000 0.779 519 L CB -0.470 41.544 42.059 -0.076 0.000 0.922 519 L HN 0.236 nan 8.230 nan 0.000 0.443 520 I N -0.431 120.040 120.570 -0.165 0.000 2.286 520 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 520 I C 2.622 178.780 176.117 0.067 0.000 1.104 520 I CA 1.086 62.341 61.300 -0.076 0.000 1.397 520 I CB -1.115 36.761 38.000 -0.206 0.000 1.072 520 I HN 0.304 nan 8.210 nan 0.000 0.417 521 R N 0.333 120.844 120.500 0.017 0.000 2.070 521 R HA -0.180 4.160 4.340 -0.000 0.000 0.233 521 R C 2.378 178.717 176.300 0.064 0.000 1.137 521 R CA 2.213 58.336 56.100 0.038 0.000 0.945 521 R CB -0.769 29.541 30.300 0.017 0.000 0.845 521 R HN 0.432 nan 8.270 nan 0.000 0.430 522 T N -0.292 114.302 114.554 0.068 0.000 2.881 522 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 522 T C 1.600 176.386 174.700 0.142 0.000 1.068 522 T CA 1.006 63.157 62.100 0.085 0.000 1.131 522 T CB -0.271 68.642 68.868 0.076 0.000 0.871 522 T HN 0.217 nan 8.240 nan 0.000 0.479 523 F N 1.814 121.771 119.950 0.012 0.000 2.046 523 F HA 0.103 4.630 4.527 -0.000 0.000 0.297 523 F C 1.926 177.747 175.800 0.035 0.000 1.123 523 F CA 1.342 59.359 58.000 0.029 0.000 1.199 523 F CB -0.690 38.324 39.000 0.023 0.000 0.972 523 F HN 0.157 nan 8.300 nan 0.000 0.474 524 L N 0.170 121.391 121.223 -0.002 0.000 2.141 524 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 524 L C 2.256 179.082 176.870 -0.074 0.000 1.094 524 L CA 0.953 55.709 54.840 -0.139 0.000 0.763 524 L CB -0.919 41.133 42.059 -0.012 0.000 0.908 524 L HN 0.174 nan 8.230 nan 0.000 0.437 525 N N 0.397 119.089 118.700 -0.014 0.000 2.036 525 N HA -0.209 4.531 4.740 -0.000 0.000 0.195 525 N C 1.637 177.141 175.510 -0.010 0.000 1.037 525 N CA 1.446 54.494 53.050 -0.003 0.000 0.855 525 N CB -0.435 38.062 38.487 0.016 0.000 1.033 525 N HN 0.294 nan 8.380 nan 0.000 0.423 526 N N 0.102 118.796 118.700 -0.010 0.000 2.120 526 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 526 N C 1.760 177.267 175.510 -0.006 0.000 1.024 526 N CA 1.292 54.341 53.050 -0.002 0.000 0.852 526 N CB -0.800 37.703 38.487 0.027 0.000 1.003 526 N HN 0.341 nan 8.380 nan 0.000 0.424 527 G N -0.277 108.477 108.800 -0.076 0.000 2.408 527 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 527 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 527 G C 1.590 176.542 174.900 0.086 0.000 1.150 527 G CA 1.256 46.356 45.100 -0.001 0.000 0.776 527 G HN 0.265 nan 8.290 nan 0.000 0.542 528 T N 1.293 115.851 114.554 0.008 0.000 2.788 528 T HA -0.035 4.315 4.350 -0.000 0.000 0.268 528 T C 2.380 177.083 174.700 0.005 0.000 1.044 528 T CA 0.852 62.959 62.100 0.012 0.000 1.139 528 T CB -0.134 68.727 68.868 -0.010 0.000 0.867 528 T HN 0.253 nan 8.240 nan 0.000 0.454 529 I N 0.783 121.356 120.570 0.005 0.000 2.127 529 I HA -0.174 3.996 4.170 -0.000 0.000 0.241 529 I C 2.178 178.282 176.117 -0.021 0.000 1.075 529 I CA 0.996 62.297 61.300 0.002 0.000 1.334 529 I CB -0.366 37.651 38.000 0.028 0.000 1.040 529 I HN 0.172 nan 8.210 nan 0.000 0.405 530 I N 0.579 121.137 120.570 -0.020 0.000 2.163 530 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 530 I C 2.633 178.610 176.117 -0.234 0.000 1.085 530 I CA 1.517 62.739 61.300 -0.130 0.000 1.347 530 I CB -1.396 36.524 38.000 -0.134 0.000 1.044 530 I HN 0.278 nan 8.210 nan 0.000 0.408 531 R N 0.762 121.199 120.500 -0.105 0.000 2.083 531 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 531 R C 2.421 178.678 176.300 -0.071 0.000 1.137 531 R CA 1.596 57.676 56.100 -0.033 0.000 0.951 531 R CB -0.081 30.327 30.300 0.179 0.000 0.851 531 R HN 0.299 nan 8.270 nan 0.000 0.434 532 R N -0.272 120.184 120.500 -0.074 0.000 2.153 532 R HA -0.080 4.260 4.340 -0.000 0.000 0.218 532 R C 2.194 178.413 176.300 -0.135 0.000 1.072 532 R CA 1.156 57.200 56.100 -0.093 0.000 0.990 532 R CB -0.039 30.217 30.300 -0.073 0.000 0.889 532 R HN 0.043 nan 8.270 nan 0.000 0.452 533 K N 0.765 121.062 120.400 -0.172 0.000 2.116 533 K HA -0.070 4.250 4.320 -0.000 0.000 0.203 533 K C 1.735 178.211 176.600 -0.206 0.000 1.052 533 K CA 0.803 56.937 56.287 -0.254 0.000 0.952 533 K CB -0.129 32.139 32.500 -0.386 0.000 0.729 533 K HN -0.048 nan 8.250 nan 0.000 0.446 534 L N 0.819 121.935 121.223 -0.177 0.000 2.083 534 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 534 L C 1.947 178.784 176.870 -0.056 0.000 1.083 534 L CA 1.672 56.447 54.840 -0.109 0.000 0.752 534 L CB -0.804 41.180 42.059 -0.125 0.000 0.899 534 L HN 0.175 nan 8.230 nan 0.000 0.433 535 S N -1.238 114.403 115.700 -0.098 0.000 2.387 535 S HA -0.111 4.359 4.470 -0.000 0.000 0.226 535 S C 2.028 176.492 174.600 -0.226 0.000 1.026 535 S CA 1.131 59.229 58.200 -0.171 0.000 0.972 535 S CB -0.220 62.862 63.200 -0.196 0.000 0.814 535 S HN 0.679 nan 8.310 nan 0.000 0.477 536 S N 1.705 117.320 115.700 -0.141 0.000 2.453 536 S HA 0.133 4.603 4.470 -0.000 0.000 0.231 536 S C 1.682 176.326 174.600 0.073 0.000 1.005 536 S CA 0.412 58.602 58.200 -0.018 0.000 0.949 536 S CB -0.543 62.639 63.200 -0.030 0.000 0.774 536 S HN 0.408 nan 8.310 nan 0.000 0.510 537 L N 1.525 122.738 121.223 -0.016 0.000 2.291 537 L HA 0.123 4.463 4.340 -0.000 0.000 0.214 537 L C 1.083 177.983 176.870 0.049 0.000 1.120 537 L CA 0.530 55.373 54.840 0.004 0.000 0.799 537 L CB -0.355 41.677 42.059 -0.045 0.000 0.925 537 L HN 0.257 nan 8.230 nan 0.000 0.446 538 S N 0.641 116.356 115.700 0.024 0.000 3.324 538 S HA 0.290 4.760 4.470 -0.000 0.000 0.229 538 S C -0.465 174.208 174.600 0.121 0.000 1.417 538 S CA -0.378 57.832 58.200 0.017 0.000 1.211 538 S CB -0.768 62.389 63.200 -0.071 0.000 1.157 538 S HN 0.465 nan 8.310 nan 0.000 0.491 539 Y N 0.000 120.274 120.300 -0.043 0.000 2.660 539 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 539 Y CA 0.000 58.075 58.100 -0.041 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