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 3pca_1_N DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE 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 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.299 177.300 -0.001 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N 0.071 122.890 122.820 -0.003 0.000 2.386 302 A HA 0.617 4.939 4.320 0.002 0.000 0.248 302 A C 0.167 177.755 177.584 0.007 0.000 1.082 302 A CA 0.778 52.816 52.037 0.002 0.000 0.789 302 A CB -0.184 18.816 19.000 -0.001 0.000 1.025 302 A HN 0.878 nan 8.150 nan 0.000 0.490 303 Q N 0.420 120.226 119.800 0.011 0.000 2.397 303 Q HA 0.521 4.862 4.340 0.002 0.000 0.275 303 Q C -0.893 175.118 176.000 0.018 0.000 1.090 303 Q CA -0.293 55.516 55.803 0.010 0.000 0.809 303 Q CB 1.249 29.989 28.738 0.002 0.000 1.362 303 Q HN 0.881 nan 8.270 nan 0.000 0.431 304 D N 0.692 121.100 120.400 0.014 0.000 2.470 304 D HA 0.150 4.791 4.640 0.002 0.000 0.226 304 D C 0.334 176.631 176.300 -0.004 0.000 1.196 304 D CA 0.307 54.318 54.000 0.018 0.000 0.979 304 D CB 0.146 40.957 40.800 0.017 0.000 1.059 304 D HN 0.627 nan 8.370 nan 0.000 0.515 305 N N 0.444 119.137 118.700 -0.011 0.000 2.193 305 N HA 0.095 4.837 4.740 0.002 0.000 0.210 305 N C -0.417 175.041 175.510 -0.088 0.000 1.215 305 N CA -0.412 52.611 53.050 -0.045 0.000 0.901 305 N CB 0.731 39.194 38.487 -0.039 0.000 1.060 305 N HN 0.005 nan 8.380 nan 0.000 0.508 306 S N -0.072 115.574 115.700 -0.091 0.000 2.648 306 S HA 0.631 5.102 4.470 0.002 0.000 0.305 306 S C -0.807 173.651 174.600 -0.236 0.000 1.094 306 S CA -0.811 57.250 58.200 -0.231 0.000 0.983 306 S CB 1.812 64.819 63.200 -0.323 0.000 1.101 306 S HN 0.062 nan 8.310 nan 0.000 0.514 307 R N 0.674 120.930 120.500 -0.406 0.000 2.750 307 R HA 0.552 4.894 4.340 0.002 0.000 0.281 307 R C -1.726 174.282 176.300 -0.488 0.000 0.972 307 R CA -0.482 55.465 56.100 -0.255 0.000 0.912 307 R CB 1.111 31.314 30.300 -0.162 0.000 1.187 307 R HN 0.524 nan 8.270 nan 0.000 0.464 308 F N 0.266 120.231 119.950 0.026 0.000 2.495 308 F HA 0.346 4.874 4.527 0.002 0.000 0.327 308 F C 0.625 176.452 175.800 0.047 0.000 1.103 308 F CA -1.063 56.966 58.000 0.047 0.000 0.949 308 F CB 1.520 40.545 39.000 0.041 0.000 1.142 308 F HN 0.008 nan 8.300 nan 0.000 0.457 309 V N 4.789 124.816 119.914 0.188 0.000 2.617 309 V HA -0.067 4.055 4.120 0.002 0.000 0.304 309 V C 0.606 176.764 176.094 0.108 0.000 1.040 309 V CA -0.323 62.037 62.300 0.101 0.000 1.149 309 V CB -0.205 31.626 31.823 0.014 0.000 0.914 309 V HN 0.348 nan 8.190 nan 0.000 0.487 310 I N 5.312 125.930 120.570 0.080 0.000 2.775 310 I HA 0.056 4.227 4.170 0.002 0.000 0.290 310 I C 1.150 177.312 176.117 0.074 0.000 1.203 310 I CA 0.449 61.795 61.300 0.077 0.000 1.433 310 I CB -0.383 37.654 38.000 0.061 0.000 1.354 310 I HN 0.642 nan 8.210 nan 0.000 0.579 311 R N 3.545 124.100 120.500 0.091 0.000 2.679 311 R HA 0.005 4.346 4.340 0.002 0.000 0.268 311 R C -0.030 176.356 176.300 0.143 0.000 1.044 311 R CA -0.284 55.896 56.100 0.134 0.000 1.105 311 R CB 0.369 30.744 30.300 0.125 0.000 0.989 311 R HN 0.467 nan 8.270 nan 0.000 0.447 312 D N 2.326 122.841 120.400 0.192 0.000 2.456 312 D HA 0.066 4.707 4.640 0.002 0.000 0.219 312 D C 0.501 176.980 176.300 0.300 0.000 1.126 312 D CA -0.147 53.959 54.000 0.177 0.000 0.890 312 D CB 0.516 41.373 40.800 0.096 0.000 1.025 312 D HN 0.333 nan 8.370 nan 0.000 0.511 313 R N 2.222 122.854 120.500 0.219 0.000 2.357 313 R HA 0.040 4.381 4.340 0.002 0.000 0.202 313 R C 0.959 177.374 176.300 0.191 0.000 1.047 313 R CA 0.358 56.582 56.100 0.207 0.000 1.034 313 R CB 0.283 30.657 30.300 0.123 0.000 0.875 313 R HN 0.349 nan 8.270 nan 0.000 0.473 314 N N -0.797 118.020 118.700 0.195 0.000 2.322 314 N HA -0.084 4.657 4.740 0.002 0.000 0.181 314 N C 0.864 176.496 175.510 0.204 0.000 1.088 314 N CA 0.291 53.439 53.050 0.163 0.000 0.885 314 N CB 0.257 38.822 38.487 0.131 0.000 1.013 314 N HN 0.384 nan 8.380 nan 0.000 0.472 315 W N 1.934 123.246 121.300 0.020 0.000 2.480 315 W HA 0.016 4.676 4.660 0.000 0.000 0.299 315 W C 0.471 176.942 176.519 -0.081 0.000 1.187 315 W CA 0.707 58.016 57.345 -0.060 0.000 1.347 315 W CB -0.156 29.227 29.460 -0.129 0.000 1.121 315 W HN -0.015 nan 8.180 nan 0.000 0.533 316 H N 1.516 120.691 119.070 0.175 0.000 2.671 316 H HA 0.085 4.643 4.556 0.003 0.000 0.372 316 H C -1.759 173.574 175.328 0.009 0.000 1.227 316 H CA -0.696 55.387 56.048 0.060 0.000 1.426 316 H CB -0.055 29.775 29.762 0.114 0.000 1.480 316 H HN -0.111 nan 8.280 nan 0.000 0.611 317 P HA 0.012 nan 4.420 nan 0.000 0.271 317 P C -0.035 177.327 177.300 0.104 0.000 1.218 317 P CA -0.341 62.808 63.100 0.081 0.000 0.780 317 P CB 1.079 32.827 31.700 0.080 0.000 0.901 318 K N 1.508 121.956 120.400 0.081 0.000 2.120 318 K HA 0.287 4.608 4.320 0.002 0.000 0.245 318 K C 1.542 178.187 176.600 0.075 0.000 1.024 318 K CA -0.361 55.971 56.287 0.074 0.000 0.906 318 K CB 0.021 32.556 32.500 0.059 0.000 1.051 318 K HN 0.444 nan 8.250 nan 0.000 0.491 319 A N 0.832 123.687 122.820 0.058 0.000 1.873 319 A HA -0.088 4.234 4.320 0.002 0.000 0.215 319 A C 0.775 178.385 177.584 0.042 0.000 1.186 319 A CA 0.979 53.045 52.037 0.049 0.000 0.616 319 A CB -0.178 18.841 19.000 0.032 0.000 0.823 319 A HN 0.402 nan 8.150 nan 0.000 0.442 320 L N 1.968 123.213 121.223 0.037 0.000 2.270 320 L HA 0.460 4.801 4.340 0.002 0.000 0.286 320 L C -0.187 176.710 176.870 0.044 0.000 1.059 320 L CA 0.591 55.448 54.840 0.027 0.000 0.839 320 L CB 0.693 42.762 42.059 0.018 0.000 1.221 320 L HN 0.231 nan 8.230 nan 0.000 0.431 321 T N 2.797 117.388 114.554 0.061 0.000 3.141 321 T HA 0.402 4.753 4.350 0.002 0.000 0.377 321 T C -1.998 172.757 174.700 0.092 0.000 1.258 321 T CA -1.482 60.671 62.100 0.089 0.000 1.263 321 T CB 0.921 69.871 68.868 0.137 0.000 1.066 321 T HN 0.369 nan 8.240 nan 0.000 0.546 322 P HA -0.135 nan 4.420 nan 0.000 0.217 322 P C 1.036 178.371 177.300 0.059 0.000 1.148 322 P CA 1.139 64.261 63.100 0.037 0.000 0.834 322 P CB 0.160 31.871 31.700 0.018 0.000 0.783 323 D N -2.214 118.237 120.400 0.085 0.000 2.218 323 D HA -0.155 4.487 4.640 0.002 0.000 0.204 323 D C 0.569 176.973 176.300 0.173 0.000 0.976 323 D CA 0.928 54.983 54.000 0.092 0.000 0.853 323 D CB -0.604 40.241 40.800 0.076 0.000 0.939 323 D HN 0.232 nan 8.370 nan 0.000 0.481 324 Y N 2.452 122.790 120.300 0.064 0.000 2.751 324 Y HA 0.172 4.723 4.550 0.003 0.000 0.333 324 Y C 1.076 177.024 175.900 0.080 0.000 1.122 324 Y CA -1.149 57.027 58.100 0.127 0.000 1.367 324 Y CB -0.437 38.117 38.460 0.157 0.000 1.242 324 Y HN -0.238 nan 8.280 nan 0.000 0.505 325 K N 1.285 121.733 120.400 0.080 0.000 2.049 325 K HA -0.261 4.060 4.320 0.002 0.000 0.219 325 K C 1.652 178.159 176.600 -0.156 0.000 1.056 325 K CA 2.628 58.886 56.287 -0.049 0.000 0.946 325 K CB -0.305 32.168 32.500 -0.046 0.000 0.723 325 K HN 0.517 nan 8.250 nan 0.000 0.453 326 T N 0.828 115.229 114.554 -0.256 0.000 2.849 326 T HA -0.154 4.198 4.350 0.002 0.000 0.270 326 T C 2.020 176.518 174.700 -0.337 0.000 1.066 326 T CA 1.638 63.571 62.100 -0.279 0.000 1.130 326 T CB -0.318 68.409 68.868 -0.235 0.000 0.864 326 T HN 0.469 nan 8.240 nan 0.000 0.481 327 S N 0.937 116.338 115.700 -0.499 0.000 2.447 327 S HA -0.013 4.458 4.470 0.002 0.000 0.233 327 S C 1.973 176.491 174.600 -0.136 0.000 1.006 327 S CA 0.436 58.456 58.200 -0.299 0.000 0.957 327 S CB -0.718 62.339 63.200 -0.238 0.000 0.773 327 S HN 0.532 nan 8.310 nan 0.000 0.507 328 I N 1.998 122.497 120.570 -0.117 0.000 2.099 328 I HA -0.166 4.005 4.170 0.002 0.000 0.239 328 I C 2.984 179.070 176.117 -0.051 0.000 1.066 328 I CA 1.590 62.852 61.300 -0.063 0.000 1.324 328 I CB -0.551 37.419 38.000 -0.050 0.000 1.037 328 I HN 0.480 nan 8.210 nan 0.000 0.401 329 A N 0.159 122.943 122.820 -0.059 0.000 2.132 329 A HA 0.045 4.366 4.320 0.002 0.000 0.213 329 A C 1.864 179.423 177.584 -0.041 0.000 1.154 329 A CA 0.442 52.452 52.037 -0.044 0.000 0.753 329 A CB -0.220 18.756 19.000 -0.041 0.000 0.826 329 A HN 0.344 nan 8.150 nan 0.000 0.469 330 R N 0.659 121.125 120.500 -0.057 0.000 2.609 330 R HA 0.172 4.514 4.340 0.002 0.000 0.326 330 R C -0.551 175.731 176.300 -0.031 0.000 1.090 330 R CA 0.386 56.460 56.100 -0.044 0.000 1.072 330 R CB 0.228 30.496 30.300 -0.054 0.000 1.330 330 R HN 0.474 nan 8.270 nan 0.000 0.572 331 S N 0.129 115.814 115.700 -0.025 0.000 2.500 331 S HA 0.584 5.056 4.470 0.002 0.000 0.301 331 S C -2.499 172.098 174.600 -0.005 0.000 1.092 331 S CA -1.754 56.440 58.200 -0.010 0.000 1.030 331 S CB 2.148 65.343 63.200 -0.007 0.000 1.031 331 S HN -0.123 nan 8.310 nan 0.000 0.483 332 P HA 0.385 nan 4.420 nan 0.000 0.271 332 P C 0.281 177.584 177.300 0.004 0.000 1.233 332 P CA -0.605 62.497 63.100 0.003 0.000 0.789 332 P CB 0.509 32.213 31.700 0.007 0.000 0.951 333 R N -0.761 119.742 120.500 0.004 0.000 2.369 333 R HA 0.166 4.508 4.340 0.002 0.000 0.210 333 R C 0.339 176.644 176.300 0.008 0.000 0.881 333 R CA 0.325 56.428 56.100 0.005 0.000 1.031 333 R CB 0.202 30.504 30.300 0.003 0.000 1.184 333 R HN 0.540 nan 8.270 nan 0.000 0.581 334 Q N 0.560 120.364 119.800 0.008 0.000 2.259 334 Q HA 0.462 4.803 4.340 0.002 0.000 0.246 334 Q C -0.313 175.694 176.000 0.012 0.000 0.920 334 Q CA -0.335 55.473 55.803 0.009 0.000 0.895 334 Q CB 1.577 30.319 28.738 0.008 0.000 1.220 334 Q HN 0.070 nan 8.270 nan 0.000 0.439 335 A N 2.401 125.229 122.820 0.013 0.000 2.407 335 A HA 0.313 4.635 4.320 0.002 0.000 0.248 335 A C 0.115 177.709 177.584 0.016 0.000 1.082 335 A CA -0.393 51.654 52.037 0.016 0.000 0.785 335 A CB 0.115 19.125 19.000 0.017 0.000 1.020 335 A HN 0.699 nan 8.150 nan 0.000 0.489 336 L N 1.542 122.775 121.223 0.018 0.000 2.461 336 L HA 0.181 4.522 4.340 0.002 0.000 0.272 336 L C -0.163 176.717 176.870 0.017 0.000 1.197 336 L CA -0.344 54.506 54.840 0.016 0.000 0.836 336 L CB 0.573 42.643 42.059 0.018 0.000 1.105 336 L HN 0.404 nan 8.230 nan 0.000 0.477 337 V N 2.047 121.971 119.914 0.016 0.000 2.383 337 V HA 0.156 4.277 4.120 0.002 0.000 0.275 337 V C 0.300 176.406 176.094 0.019 0.000 1.036 337 V CA -0.365 61.945 62.300 0.017 0.000 0.889 337 V CB 1.470 33.301 31.823 0.014 0.000 0.985 337 V HN 0.789 nan 8.190 nan 0.000 0.459 338 S N 6.429 122.143 115.700 0.022 0.000 2.548 338 S HA 0.632 5.103 4.470 0.002 0.000 0.277 338 S C -0.146 174.469 174.600 0.025 0.000 1.315 338 S CA -0.274 57.941 58.200 0.025 0.000 1.050 338 S CB 0.399 63.616 63.200 0.028 0.000 0.918 338 S HN 0.679 nan 8.310 nan 0.000 0.497 339 I N 0.214 120.801 120.570 0.027 0.000 2.730 339 I HA 0.685 4.857 4.170 0.002 0.000 0.298 339 I C -2.707 173.430 176.117 0.033 0.000 1.089 339 I CA -2.706 58.611 61.300 0.027 0.000 1.041 339 I CB 1.397 39.411 38.000 0.023 0.000 1.235 339 I HN 0.317 nan 8.210 nan 0.000 0.423 340 P HA 0.257 nan 4.420 nan 0.000 0.274 340 P C -1.150 176.176 177.300 0.043 0.000 1.231 340 P CA -0.215 62.908 63.100 0.038 0.000 0.790 340 P CB 0.576 32.297 31.700 0.034 0.000 0.951 341 Q N 0.556 120.388 119.800 0.053 0.000 2.332 341 Q HA 0.391 4.733 4.340 0.002 0.000 0.263 341 Q C 0.379 176.411 176.000 0.053 0.000 0.979 341 Q CA 0.074 55.917 55.803 0.066 0.000 0.885 341 Q CB 0.635 29.433 28.738 0.100 0.000 1.218 341 Q HN 0.643 nan 8.270 nan 0.000 0.405 342 S N 1.146 116.877 115.700 0.052 0.000 2.740 342 S HA 0.373 4.845 4.470 0.002 0.000 0.300 342 S C 0.592 175.220 174.600 0.046 0.000 1.147 342 S CA -0.888 57.336 58.200 0.040 0.000 0.871 342 S CB 0.550 63.768 63.200 0.030 0.000 1.173 342 S HN 0.747 nan 8.310 nan 0.000 0.510 343 I N 1.348 121.939 120.570 0.035 0.000 2.335 343 I HA -0.157 4.015 4.170 0.002 0.000 0.251 343 I C 2.112 178.248 176.117 0.031 0.000 1.129 343 I CA 1.647 62.968 61.300 0.035 0.000 1.402 343 I CB -0.344 37.669 38.000 0.022 0.000 1.069 343 I HN 0.734 nan 8.210 nan 0.000 0.424 344 S N 0.440 116.155 115.700 0.025 0.000 2.368 344 S HA -0.195 4.276 4.470 0.002 0.000 0.225 344 S C 1.685 176.293 174.600 0.015 0.000 1.030 344 S CA 1.776 59.986 58.200 0.016 0.000 0.999 344 S CB -0.195 63.014 63.200 0.014 0.000 0.844 344 S HN 0.534 nan 8.310 nan 0.000 0.459 345 E N 0.127 120.342 120.200 0.026 0.000 2.340 345 E HA 0.037 4.388 4.350 0.002 0.000 0.194 345 E C 1.979 178.593 176.600 0.023 0.000 0.996 345 E CA 0.924 57.335 56.400 0.018 0.000 0.869 345 E CB -0.111 29.607 29.700 0.030 0.000 0.835 345 E HN 0.613 nan 8.360 nan 0.000 0.493 346 T N -1.963 112.644 114.554 0.088 0.000 3.086 346 T HA 0.089 4.441 4.350 0.002 0.000 0.250 346 T C 0.857 175.656 174.700 0.166 0.000 1.074 346 T CA 0.207 62.432 62.100 0.210 0.000 0.988 346 T CB -0.293 68.748 68.868 0.290 0.000 0.988 346 T HN 0.120 nan 8.240 nan 0.000 0.530 347 T N -1.753 112.837 114.554 0.060 0.000 2.940 347 T HA 0.801 5.153 4.350 0.002 0.000 0.288 347 T C -0.005 174.685 174.700 -0.016 0.000 1.045 347 T CA -0.455 61.664 62.100 0.032 0.000 1.018 347 T CB 1.904 70.786 68.868 0.023 0.000 1.151 347 T HN 0.581 nan 8.240 nan 0.000 0.529 348 G N 0.614 109.395 108.800 -0.031 0.000 2.466 348 G HA2 0.606 4.567 3.960 0.002 0.000 0.291 348 G HA3 0.606 4.567 3.960 0.002 0.000 0.291 348 G C -3.184 171.650 174.900 -0.110 0.000 1.460 348 G CA -1.089 43.978 45.100 -0.055 0.000 0.791 348 G HN 0.798 nan 8.290 nan 0.000 0.505 349 P HA 0.245 nan 4.420 nan 0.000 0.275 349 P C -1.049 175.909 177.300 -0.569 0.000 1.228 349 P CA -0.449 62.393 63.100 -0.430 0.000 0.786 349 P CB 1.335 32.663 31.700 -0.619 0.000 0.927 350 N N 1.931 120.319 118.700 -0.519 0.000 2.408 350 N HA 0.169 4.910 4.740 0.002 0.000 0.280 350 N C -0.553 174.671 175.510 -0.477 0.000 1.002 350 N CA -0.496 52.341 53.050 -0.355 0.000 0.907 350 N CB 0.406 38.791 38.487 -0.169 0.000 1.161 350 N HN 0.149 nan 8.380 nan 0.000 0.488 351 F N 1.457 121.424 119.950 0.027 0.000 2.660 351 F HA 0.239 4.768 4.527 0.002 0.000 0.302 351 F C 2.127 177.967 175.800 0.068 0.000 1.103 351 F CA -0.261 57.773 58.000 0.057 0.000 1.340 351 F CB 0.055 39.132 39.000 0.128 0.000 1.048 351 F HN 0.440 nan 8.300 nan 0.000 0.551 352 S N -0.455 115.258 115.700 0.022 0.000 2.387 352 S HA -0.258 4.213 4.470 0.002 0.000 0.230 352 S C 1.400 175.909 174.600 -0.152 0.000 1.035 352 S CA 1.735 59.861 58.200 -0.125 0.000 1.014 352 S CB -0.478 62.473 63.200 -0.414 0.000 0.836 352 S HN 0.587 nan 8.310 nan 0.000 0.466 353 H N -0.745 118.401 119.070 0.127 0.000 2.551 353 H HA 0.346 4.903 4.556 0.003 0.000 0.271 353 H C 0.092 175.444 175.328 0.039 0.000 0.984 353 H CA -0.621 55.475 56.048 0.080 0.000 1.164 353 H CB 0.119 29.903 29.762 0.036 0.000 1.437 353 H HN 0.166 nan 8.280 nan 0.000 0.550 354 L N 1.474 122.740 121.223 0.073 0.000 2.456 354 L HA 0.207 4.549 4.340 0.002 0.000 0.272 354 L C 0.974 177.672 176.870 -0.288 0.000 1.189 354 L CA 0.057 54.789 54.840 -0.179 0.000 0.846 354 L CB 0.638 42.489 42.059 -0.347 0.000 1.111 354 L HN 0.183 nan 8.230 nan 0.000 0.475 355 G N 4.827 113.488 108.800 -0.231 0.000 2.741 355 G HA2 0.272 4.233 3.960 0.002 0.000 0.301 355 G HA3 0.272 4.233 3.960 0.002 0.000 0.301 355 G C -0.555 174.251 174.900 -0.156 0.000 0.834 355 G CA -0.397 44.635 45.100 -0.114 0.000 1.683 355 G HN 0.423 nan 8.290 nan 0.000 0.506 356 F N 1.550 121.521 119.950 0.035 0.000 2.412 356 F HA 0.440 4.969 4.527 0.003 0.000 0.348 356 F C 1.328 177.136 175.800 0.015 0.000 1.102 356 F CA -0.355 57.661 58.000 0.027 0.000 1.196 356 F CB 1.226 40.240 39.000 0.023 0.000 1.144 356 F HN 0.428 nan 8.300 nan 0.000 0.541 357 G N 0.923 109.844 108.800 0.203 0.000 2.539 357 G HA2 0.392 4.353 3.960 0.002 0.000 0.258 357 G HA3 0.392 4.353 3.960 0.002 0.000 0.258 357 G C 0.791 175.745 174.900 0.090 0.000 1.202 357 G CA -0.216 44.945 45.100 0.101 0.000 0.851 357 G HN 0.922 nan 8.290 nan 0.000 0.556 358 A N 0.471 123.263 122.820 -0.047 0.000 1.948 358 A HA -0.106 4.215 4.320 0.002 0.000 0.220 358 A C 1.511 179.037 177.584 -0.096 0.000 1.177 358 A CA 1.438 53.378 52.037 -0.163 0.000 0.636 358 A CB -0.352 18.390 19.000 -0.431 0.000 0.815 358 A HN 0.651 nan 8.150 nan 0.000 0.449 359 H N -1.070 118.121 119.070 0.202 0.000 2.475 359 H HA 0.169 4.726 4.556 0.002 0.000 0.276 359 H C 0.221 175.692 175.328 0.238 0.000 1.126 359 H CA -0.211 55.955 56.048 0.197 0.000 1.023 359 H CB -0.014 29.803 29.762 0.092 0.000 1.669 359 H HN 0.397 nan 8.280 nan 0.000 0.573 360 D N 0.440 121.079 120.400 0.398 0.000 2.149 360 D HA -0.160 4.481 4.640 0.002 0.000 0.198 360 D C 1.893 178.440 176.300 0.411 0.000 0.990 360 D CA 1.462 55.674 54.000 0.354 0.000 0.839 360 D CB -0.069 40.946 40.800 0.358 0.000 0.948 360 D HN 0.775 nan 8.370 nan 0.000 0.460 361 H N -2.494 116.723 119.070 0.245 0.000 2.539 361 H HA 0.216 4.773 4.556 0.002 0.000 0.269 361 H C -0.184 175.353 175.328 0.348 0.000 0.980 361 H CA -0.258 55.994 56.048 0.339 0.000 1.152 361 H CB 0.345 30.146 29.762 0.064 0.000 1.407 361 H HN -0.187 nan 8.280 nan 0.000 0.564 362 D N 1.068 121.370 120.400 -0.164 0.000 2.472 362 D HA 0.084 4.726 4.640 0.002 0.000 0.234 362 D C 0.434 176.741 176.300 0.011 0.000 1.088 362 D CA -0.592 53.308 54.000 -0.168 0.000 0.882 362 D CB 1.065 41.670 40.800 -0.325 0.000 1.037 362 D HN 0.212 nan 8.370 nan 0.000 0.520 363 L N 3.229 124.492 121.223 0.066 0.000 2.465 363 L HA -0.030 4.312 4.340 0.002 0.000 0.224 363 L C 1.966 178.906 176.870 0.118 0.000 1.145 363 L CA 0.526 55.400 54.840 0.057 0.000 0.834 363 L CB -0.212 41.888 42.059 0.068 0.000 0.944 363 L HN 0.435 nan 8.230 nan 0.000 0.451 364 L N -1.407 119.874 121.223 0.096 0.000 2.240 364 L HA -0.042 4.299 4.340 0.002 0.000 0.211 364 L C 1.792 178.686 176.870 0.040 0.000 1.106 364 L CA 1.632 56.526 54.840 0.091 0.000 0.793 364 L CB -0.176 41.913 42.059 0.049 0.000 0.927 364 L HN 0.212 nan 8.230 nan 0.000 0.446 365 L N -1.300 119.906 121.223 -0.030 0.000 2.840 365 L HA 0.158 4.500 4.340 0.002 0.000 0.249 365 L C 1.356 178.233 176.870 0.012 0.000 1.119 365 L CA 0.073 54.861 54.840 -0.086 0.000 0.930 365 L CB -0.226 41.594 42.059 -0.398 0.000 1.295 365 L HN 0.252 nan 8.230 nan 0.000 0.534 366 N N 0.484 119.232 118.700 0.079 0.000 2.521 366 N HA -0.096 4.645 4.740 0.002 0.000 0.188 366 N C 0.178 175.777 175.510 0.148 0.000 1.146 366 N CA 0.305 53.439 53.050 0.140 0.000 0.893 366 N CB -0.069 38.511 38.487 0.156 0.000 0.975 366 N HN 0.237 nan 8.380 nan 0.000 0.451 372 L N 1.677 122.931 121.223 0.050 0.000 2.325 372 L HA 0.643 4.984 4.340 0.002 0.000 0.279 372 L C -1.786 175.121 176.870 0.061 0.000 1.054 372 L CA -2.196 52.676 54.840 0.053 0.000 0.804 372 L CB 1.154 43.230 42.059 0.028 0.000 1.200 372 L HN 0.325 nan 8.230 nan 0.000 0.436 373 P HA 0.269 nan 4.420 nan 0.000 0.274 373 P C -0.534 176.749 177.300 -0.028 0.000 1.231 373 P CA -0.204 62.926 63.100 0.050 0.000 0.790 373 P CB 0.658 32.416 31.700 0.097 0.000 0.951 374 I N 0.861 121.390 120.570 -0.068 0.000 2.396 374 I HA 0.619 4.791 4.170 0.002 0.000 0.292 374 I C 1.029 177.061 176.117 -0.141 0.000 0.999 374 I CA 0.541 61.792 61.300 -0.081 0.000 1.310 374 I CB 0.725 38.689 38.000 -0.059 0.000 1.404 374 I HN 0.628 nan 8.210 nan 0.000 0.496 375 G N 4.333 113.061 108.800 -0.120 0.000 2.347 375 G HA2 -0.030 3.931 3.960 0.002 0.000 0.477 375 G HA3 -0.030 3.931 3.960 0.002 0.000 0.477 375 G C -1.292 173.541 174.900 -0.111 0.000 1.349 375 G CA -1.027 43.984 45.100 -0.148 0.000 1.000 375 G HN 0.572 nan 8.290 nan 0.000 0.605 376 E N 0.837 120.968 120.200 -0.115 0.000 2.220 376 E HA 0.270 4.621 4.350 0.002 0.000 0.272 376 E C 0.539 177.110 176.600 -0.048 0.000 1.099 376 E CA -0.023 56.334 56.400 -0.072 0.000 0.907 376 E CB 0.586 30.241 29.700 -0.076 0.000 1.022 376 E HN 0.391 nan 8.360 nan 0.000 0.428 377 R N 3.476 123.967 120.500 -0.016 0.000 2.449 377 R HA 0.290 4.631 4.340 0.002 0.000 0.296 377 R C 0.289 176.623 176.300 0.056 0.000 1.047 377 R CA 0.207 56.317 56.100 0.016 0.000 1.018 377 R CB 0.022 30.332 30.300 0.017 0.000 0.962 377 R HN 0.554 nan 8.270 nan 0.000 0.428 378 I N -0.865 119.760 120.570 0.092 0.000 2.913 378 I HA 0.506 4.677 4.170 0.002 0.000 0.302 378 I C -0.903 175.325 176.117 0.186 0.000 1.246 378 I CA -1.230 60.169 61.300 0.165 0.000 1.010 378 I CB 2.056 40.214 38.000 0.264 0.000 1.259 378 I HN 0.407 nan 8.210 nan 0.000 0.434 379 I N 4.129 124.822 120.570 0.206 0.000 2.412 379 I HA 0.484 4.655 4.170 0.002 0.000 0.296 379 I C -0.714 175.578 176.117 0.291 0.000 0.987 379 I CA -1.051 60.375 61.300 0.209 0.000 1.180 379 I CB 2.065 40.145 38.000 0.134 0.000 1.340 379 I HN 0.315 nan 8.210 nan 0.000 0.455 380 V N 5.999 126.123 119.914 0.350 0.000 2.378 380 V HA 0.772 4.894 4.120 0.002 0.000 0.288 380 V C -0.009 176.295 176.094 0.350 0.000 1.016 380 V CA -0.317 62.239 62.300 0.427 0.000 0.840 380 V CB 1.211 33.354 31.823 0.534 0.000 0.994 380 V HN 0.847 nan 8.190 nan 0.000 0.431 381 A N 3.585 126.492 122.820 0.146 0.000 2.527 381 A HA 1.086 5.408 4.320 0.002 0.000 0.293 381 A C -0.041 177.354 177.584 -0.315 0.000 1.117 381 A CA -0.095 51.808 52.037 -0.224 0.000 0.723 381 A CB 2.266 21.206 19.000 -0.100 0.000 1.313 381 A HN 1.503 nan 8.150 nan 0.000 0.411 382 G N -0.324 108.082 108.800 -0.656 0.000 2.321 382 G HA2 0.523 4.485 3.960 0.002 0.000 0.296 382 G HA3 0.523 4.485 3.960 0.002 0.000 0.296 382 G C -1.661 173.140 174.900 -0.164 0.000 1.287 382 G CA -0.763 44.201 45.100 -0.228 0.000 0.846 382 G HN 0.732 nan 8.290 nan 0.000 0.508 383 R N -0.902 119.559 120.500 -0.066 0.000 2.750 383 R HA 0.678 5.019 4.340 0.002 0.000 0.281 383 R C -1.183 175.078 176.300 -0.065 0.000 0.972 383 R CA -0.657 55.292 56.100 -0.251 0.000 0.912 383 R CB 2.359 32.348 30.300 -0.518 0.000 1.187 383 R HN 0.376 nan 8.270 nan 0.000 0.464 384 V N 4.753 124.636 119.914 -0.052 0.000 2.347 384 V HA 0.367 4.488 4.120 0.002 0.000 0.280 384 V C 0.087 176.147 176.094 -0.056 0.000 1.021 384 V CA -0.569 61.717 62.300 -0.023 0.000 0.847 384 V CB 1.221 33.064 31.823 0.034 0.000 0.990 384 V HN 0.574 nan 8.190 nan 0.000 0.444 385 V N 1.570 121.454 119.914 -0.052 0.000 3.126 385 V HA 0.864 4.985 4.120 0.002 0.000 0.314 385 V C -0.647 175.449 176.094 0.003 0.000 1.138 385 V CA -0.810 61.472 62.300 -0.030 0.000 1.034 385 V CB 2.271 34.066 31.823 -0.046 0.000 1.075 385 V HN 0.787 nan 8.190 nan 0.000 0.442 386 D N 0.439 120.861 120.400 0.037 0.000 2.440 386 D HA 0.289 4.930 4.640 0.002 0.000 0.258 386 D C 0.761 177.066 176.300 0.009 0.000 1.092 386 D CA -0.453 53.587 54.000 0.066 0.000 1.016 386 D CB 1.305 42.196 40.800 0.152 0.000 1.141 386 D HN 0.620 nan 8.370 nan 0.000 0.552 387 Q N -1.046 118.719 119.800 -0.057 0.000 2.234 387 Q HA -0.175 4.167 4.340 0.002 0.000 0.206 387 Q C 1.148 176.981 176.000 -0.277 0.000 0.980 387 Q CA 1.380 57.054 55.803 -0.215 0.000 0.869 387 Q CB -0.343 28.208 28.738 -0.313 0.000 0.912 387 Q HN 0.548 nan 8.270 nan 0.000 0.436 388 Y N -0.964 119.323 120.300 -0.021 0.000 2.544 388 Y HA 0.100 4.651 4.550 0.003 0.000 0.286 388 Y C 1.696 177.582 175.900 -0.024 0.000 1.141 388 Y CA 0.698 58.784 58.100 -0.024 0.000 1.299 388 Y CB 0.363 38.809 38.460 -0.023 0.000 1.030 388 Y HN 0.215 nan 8.280 nan 0.000 0.543 389 G N 0.249 109.097 108.800 0.080 0.000 2.159 389 G HA2 -0.286 3.675 3.960 0.002 0.000 0.227 389 G HA3 -0.286 3.675 3.960 0.002 0.000 0.227 389 G C 0.256 175.180 174.900 0.040 0.000 0.986 389 G CA -0.057 45.065 45.100 0.037 0.000 0.651 389 G HN 0.308 nan 8.290 nan 0.000 0.523 390 K N 1.357 121.799 120.400 0.069 0.000 2.297 390 K HA 0.480 4.801 4.320 0.002 0.000 0.286 390 K C -2.258 174.356 176.600 0.025 0.000 1.053 390 K CA -1.823 54.492 56.287 0.047 0.000 0.940 390 K CB 1.077 33.614 32.500 0.061 0.000 1.019 390 K HN 0.035 nan 8.250 nan 0.000 0.475 391 P HA -0.032 nan 4.420 nan 0.000 0.269 391 P C -1.036 176.267 177.300 0.004 0.000 1.215 391 P CA -0.359 62.725 63.100 -0.027 0.000 0.780 391 P CB 0.642 32.318 31.700 -0.040 0.000 0.898 392 V N 4.231 124.146 119.914 0.002 0.000 2.266 392 V HA 0.278 4.399 4.120 0.002 0.000 0.271 392 V C -1.974 174.138 176.094 0.030 0.000 1.032 392 V CA -1.724 60.596 62.300 0.034 0.000 0.806 392 V CB 0.914 32.767 31.823 0.051 0.000 1.052 392 V HN 0.569 nan 8.190 nan 0.000 0.449 393 P HA 0.285 nan 4.420 nan 0.000 0.281 393 P C -0.138 177.188 177.300 0.042 0.000 1.249 393 P CA -0.334 62.786 63.100 0.032 0.000 0.810 393 P CB 0.462 32.178 31.700 0.027 0.000 1.008 394 N N -2.320 116.404 118.700 0.040 0.000 2.714 394 N HA -0.151 4.590 4.740 0.002 0.000 0.252 394 N C -0.360 175.204 175.510 0.090 0.000 1.014 394 N CA 0.880 53.958 53.050 0.048 0.000 0.735 394 N CB -1.708 36.796 38.487 0.029 0.000 0.924 394 N HN 0.441 nan 8.380 nan 0.000 0.540 395 T N 0.215 114.829 114.554 0.098 0.000 2.925 395 T HA 0.564 4.915 4.350 0.002 0.000 0.285 395 T C -0.455 174.342 174.700 0.162 0.000 1.021 395 T CA -0.730 61.456 62.100 0.144 0.000 1.042 395 T CB 1.084 70.019 68.868 0.112 0.000 1.037 395 T HN 0.224 nan 8.240 nan 0.000 0.481 396 L N 5.356 126.714 121.223 0.226 0.000 2.281 396 L HA 0.598 4.940 4.340 0.002 0.000 0.285 396 L C -1.044 175.896 176.870 0.116 0.000 1.074 396 L CA -0.035 54.903 54.840 0.163 0.000 0.817 396 L CB 0.615 42.708 42.059 0.056 0.000 1.168 396 L HN 0.358 nan 8.230 nan 0.000 0.434 397 V N 5.177 125.164 119.914 0.121 0.000 2.409 397 V HA 0.519 4.640 4.120 0.002 0.000 0.291 397 V C -0.247 175.972 176.094 0.207 0.000 1.020 397 V CA -0.661 61.729 62.300 0.150 0.000 0.848 397 V CB 1.367 33.248 31.823 0.097 0.000 0.990 397 V HN 0.772 nan 8.190 nan 0.000 0.430 398 E N 4.656 124.923 120.200 0.111 0.000 2.256 398 E HA 0.847 5.199 4.350 0.002 0.000 0.267 398 E C -0.815 175.703 176.600 -0.137 0.000 0.892 398 E CA -0.818 55.617 56.400 0.059 0.000 0.775 398 E CB 2.485 32.245 29.700 0.101 0.000 1.207 398 E HN 0.767 nan 8.360 nan 0.000 0.420 399 M N 0.372 119.815 119.600 -0.262 0.000 2.569 399 M HA 0.756 5.238 4.480 0.002 0.000 0.279 399 M C -1.909 174.366 176.300 -0.042 0.000 1.253 399 M CA -0.721 54.266 55.300 -0.522 0.000 0.867 399 M CB 1.381 33.159 32.600 -1.370 0.000 1.727 399 M HN 0.560 nan 8.290 nan 0.000 0.467 400 W N 0.506 121.659 121.300 -0.245 0.000 3.213 400 W HA 0.836 5.498 4.660 0.003 0.000 0.318 400 W C -1.901 174.650 176.519 0.053 0.000 1.248 400 W CA -0.425 56.866 57.345 -0.090 0.000 1.187 400 W CB 0.846 30.271 29.460 -0.058 0.000 1.403 400 W HN 1.181 nan 8.180 nan 0.000 0.556 401 Q N 1.636 121.545 119.800 0.181 0.000 2.738 401 Q HA 0.783 5.125 4.340 0.002 0.000 0.301 401 Q C -1.278 174.632 176.000 -0.150 0.000 0.901 401 Q CA -1.201 54.605 55.803 0.005 0.000 0.756 401 Q CB 1.448 30.122 28.738 -0.107 0.000 1.463 401 Q HN 0.935 nan 8.270 nan 0.000 0.432 402 A N 1.018 123.430 122.820 -0.681 0.000 2.240 402 A HA 0.570 4.891 4.320 0.002 0.000 0.292 402 A C -0.161 177.272 177.584 -0.252 0.000 1.121 402 A CA -0.015 51.556 52.037 -0.776 0.000 0.851 402 A CB 0.003 18.416 19.000 -0.979 0.000 1.167 402 A HN 0.827 nan 8.150 nan 0.000 0.503 403 N N -0.936 117.638 118.700 -0.210 0.000 2.431 403 N HA 0.386 5.128 4.740 0.002 0.000 0.289 403 N C 0.880 176.181 175.510 -0.349 0.000 1.277 403 N CA 0.217 53.035 53.050 -0.387 0.000 0.972 403 N CB 0.092 38.434 38.487 -0.242 0.000 1.143 403 N HN 0.611 nan 8.380 nan 0.000 0.578 404 A N -1.288 121.304 122.820 -0.380 0.000 2.024 404 A HA 0.035 4.357 4.320 0.002 0.000 0.220 404 A C 1.802 179.305 177.584 -0.134 0.000 1.164 404 A CA 1.724 53.605 52.037 -0.260 0.000 0.643 404 A CB -1.437 17.418 19.000 -0.242 0.000 0.806 404 A HN 0.823 nan 8.150 nan 0.000 0.451 405 G N -2.419 106.334 108.800 -0.079 0.000 2.939 405 G HA2 0.382 4.344 3.960 0.002 0.000 0.210 405 G HA3 0.382 4.344 3.960 0.002 0.000 0.210 405 G C 1.054 176.057 174.900 0.170 0.000 1.160 405 G CA 0.478 45.594 45.100 0.027 0.000 0.770 405 G HN 1.617 nan 8.290 nan 0.000 0.543 406 G N -0.489 108.373 108.800 0.103 0.000 2.131 406 G HA2 -0.224 3.737 3.960 0.002 0.000 0.223 406 G HA3 -0.224 3.737 3.960 0.002 0.000 0.223 406 G C 0.246 175.331 174.900 0.307 0.000 0.990 406 G CA 0.119 45.339 45.100 0.199 0.000 0.671 406 G HN 0.647 nan 8.290 nan 0.000 0.521 407 R N 0.079 120.679 120.500 0.166 0.000 2.265 407 R HA 0.669 5.010 4.340 0.002 0.000 0.319 407 R C -0.460 175.866 176.300 0.043 0.000 1.006 407 R CA -0.970 55.252 56.100 0.203 0.000 0.880 407 R CB 0.098 30.477 30.300 0.132 0.000 1.077 407 R HN 0.165 nan 8.270 nan 0.000 0.454 408 Y N 2.354 122.721 120.300 0.111 0.000 2.320 408 Y HA 0.354 4.905 4.550 0.002 0.000 0.324 408 Y C 0.891 176.845 175.900 0.090 0.000 1.190 408 Y CA -0.357 57.782 58.100 0.065 0.000 1.215 408 Y CB 1.258 39.713 38.460 -0.008 0.000 1.221 408 Y HN 0.393 nan 8.280 nan 0.000 0.486 409 R N 3.620 124.260 120.500 0.233 0.000 3.657 409 R HA 0.130 4.471 4.340 0.002 0.000 0.220 409 R C -1.339 175.052 176.300 0.153 0.000 1.548 409 R CA 0.049 56.218 56.100 0.115 0.000 1.465 409 R CB -0.540 29.732 30.300 -0.046 0.000 1.330 409 R HN 0.651 nan 8.270 nan 0.000 0.707 410 H N 1.553 120.669 119.070 0.078 0.000 3.029 410 H HA 0.129 4.687 4.556 0.003 0.000 0.358 410 H C 0.003 175.358 175.328 0.045 0.000 1.129 410 H CA -0.634 55.434 56.048 0.033 0.000 1.230 410 H CB 1.391 31.147 29.762 -0.010 0.000 1.827 410 H HN 0.286 nan 8.280 nan 0.000 0.530 411 K N 2.539 123.044 120.400 0.176 0.000 2.052 411 K HA -0.240 4.081 4.320 0.002 0.000 0.215 411 K C 1.187 177.951 176.600 0.274 0.000 1.053 411 K CA 2.336 58.730 56.287 0.179 0.000 0.934 411 K CB -0.094 32.448 32.500 0.070 0.000 0.717 411 K HN 0.559 nan 8.250 nan 0.000 0.450 412 N N 0.843 119.825 118.700 0.469 0.000 2.573 412 N HA -0.103 4.638 4.740 0.002 0.000 0.187 412 N C -0.090 175.484 175.510 0.107 0.000 1.107 412 N CA 0.094 53.243 53.050 0.165 0.000 0.918 412 N CB -0.021 38.482 38.487 0.027 0.000 0.966 412 N HN 0.183 nan 8.380 nan 0.000 0.448 413 D N 0.613 121.110 120.400 0.163 0.000 2.339 413 D HA 0.112 4.754 4.640 0.002 0.000 0.241 413 D C 0.395 176.831 176.300 0.226 0.000 1.183 413 D CA -0.299 53.834 54.000 0.221 0.000 0.859 413 D CB 0.568 41.542 40.800 0.291 0.000 1.067 413 D HN -0.109 nan 8.370 nan 0.000 0.484 414 R N 3.126 123.760 120.500 0.223 0.000 2.393 414 R HA 0.041 4.383 4.340 0.002 0.000 0.244 414 R C -0.115 176.310 176.300 0.209 0.000 0.920 414 R CA -0.525 55.679 56.100 0.174 0.000 1.076 414 R CB -0.934 29.440 30.300 0.123 0.000 1.119 414 R HN 0.472 nan 8.270 nan 0.000 0.524 415 Y N 3.358 123.736 120.300 0.130 0.000 2.712 415 Y HA -0.103 4.449 4.550 0.003 0.000 0.333 415 Y C 1.760 177.706 175.900 0.076 0.000 1.225 415 Y CA -0.597 57.549 58.100 0.076 0.000 1.499 415 Y CB 0.787 39.308 38.460 0.101 0.000 1.288 415 Y HN 0.022 nan 8.280 nan 0.000 0.575 416 L N 3.660 124.701 121.223 -0.302 0.000 2.353 416 L HA 0.122 4.463 4.340 0.002 0.000 0.220 416 L C 0.766 177.359 176.870 -0.461 0.000 1.133 416 L CA 1.150 55.798 54.840 -0.319 0.000 0.798 416 L CB -1.610 40.356 42.059 -0.154 0.000 0.922 416 L HN 0.656 nan 8.230 nan 0.000 0.445 417 A N 2.469 124.763 122.820 -0.876 0.000 2.462 417 A HA 0.457 4.778 4.320 0.002 0.000 0.243 417 A C -2.039 175.430 177.584 -0.191 0.000 1.076 417 A CA -0.959 50.807 52.037 -0.452 0.000 0.773 417 A CB -0.605 18.177 19.000 -0.363 0.000 1.010 417 A HN 0.310 nan 8.150 nan 0.000 0.493 418 P HA 0.296 nan 4.420 nan 0.000 0.274 418 P C -0.479 176.813 177.300 -0.013 0.000 1.237 418 P CA -0.256 62.817 63.100 -0.044 0.000 0.793 418 P CB 0.628 32.308 31.700 -0.034 0.000 0.977 419 L N 1.132 122.363 121.223 0.013 0.000 2.453 419 L HA 0.246 4.587 4.340 0.002 0.000 0.261 419 L C 0.973 177.857 176.870 0.025 0.000 1.179 419 L CA -0.055 54.802 54.840 0.028 0.000 0.813 419 L CB 0.172 42.257 42.059 0.042 0.000 1.110 419 L HN 0.367 nan 8.230 nan 0.000 0.466 420 D N 2.631 123.051 120.400 0.033 0.000 2.392 420 D HA 0.198 4.840 4.640 0.002 0.000 0.228 420 D C -1.673 174.684 176.300 0.094 0.000 1.074 420 D CA -2.155 51.875 54.000 0.049 0.000 0.838 420 D CB 1.703 42.517 40.800 0.023 0.000 1.067 420 D HN 0.159 nan 8.370 nan 0.000 0.511 421 P HA -0.131 nan 4.420 nan 0.000 0.218 421 P C -0.008 177.496 177.300 0.341 0.000 1.146 421 P CA 1.015 64.241 63.100 0.211 0.000 0.813 421 P CB 0.268 32.053 31.700 0.141 0.000 0.778 422 N N -1.882 116.981 118.700 0.272 0.000 2.279 422 N HA 0.183 4.924 4.740 0.002 0.000 0.226 422 N C -0.629 175.108 175.510 0.378 0.000 1.126 422 N CA -0.294 52.960 53.050 0.340 0.000 0.846 422 N CB -0.053 38.553 38.487 0.199 0.000 1.050 422 N HN 0.077 nan 8.380 nan 0.000 0.502 423 F N -0.555 119.371 119.950 -0.040 0.000 2.557 423 F HA 0.545 5.073 4.527 0.002 0.000 0.316 423 F C 0.845 176.155 175.800 -0.817 0.000 1.141 423 F CA -0.928 56.916 58.000 -0.261 0.000 0.922 423 F CB 1.380 40.285 39.000 -0.160 0.000 1.194 423 F HN -0.085 nan 8.300 nan 0.000 0.443 424 G N 1.896 109.903 108.800 -1.322 0.000 2.599 424 G HA2 0.372 4.334 3.960 0.002 0.000 0.210 424 G HA3 0.372 4.334 3.960 0.002 0.000 0.210 424 G C 1.001 175.373 174.900 -0.881 0.000 1.177 424 G CA 0.316 44.742 45.100 -1.124 0.000 0.835 424 G HN 1.748 nan 8.290 nan 0.000 0.575 425 G N -1.512 106.613 108.800 -1.126 0.000 2.138 425 G HA2 -0.050 3.911 3.960 0.002 0.000 0.193 425 G HA3 -0.050 3.911 3.960 0.002 0.000 0.193 425 G C -0.136 174.654 174.900 -0.184 0.000 0.998 425 G CA 0.048 44.798 45.100 -0.584 0.000 0.668 425 G HN 1.053 nan 8.290 nan 0.000 0.516 426 V N -0.352 119.456 119.914 -0.177 0.000 2.680 426 V HA 0.983 5.104 4.120 0.002 0.000 0.309 426 V C 0.600 176.668 176.094 -0.042 0.000 1.052 426 V CA -0.105 62.166 62.300 -0.048 0.000 0.908 426 V CB 1.835 33.643 31.823 -0.024 0.000 1.001 426 V HN 1.180 nan 8.190 nan 0.000 0.431 427 G N 2.980 111.752 108.800 -0.047 0.000 2.690 427 G HA2 0.834 4.795 3.960 0.002 0.000 0.293 427 G HA3 0.834 4.795 3.960 0.002 0.000 0.293 427 G C -1.388 173.611 174.900 0.166 0.000 1.399 427 G CA -1.013 44.124 45.100 0.063 0.000 0.890 427 G HN 0.938 nan 8.290 nan 0.000 0.485 428 R N -1.517 119.247 120.500 0.441 0.000 2.626 428 R HA 0.780 5.122 4.340 0.002 0.000 0.274 428 R C -1.522 175.013 176.300 0.393 0.000 1.031 428 R CA -0.853 55.504 56.100 0.429 0.000 0.898 428 R CB 1.484 31.983 30.300 0.332 0.000 1.222 428 R HN 0.904 nan 8.270 nan 0.000 0.455 429 C N 3.059 122.471 119.300 0.186 0.000 2.891 429 C HA 0.570 5.031 4.460 0.002 0.000 0.342 429 C C -1.365 173.494 174.990 -0.219 0.000 1.126 429 C CA -0.747 58.154 59.018 -0.194 0.000 1.322 429 C CB 1.465 28.961 27.740 -0.407 0.000 1.763 429 C HN 0.936 nan 8.230 nan 0.000 0.491 430 L N 5.454 126.404 121.223 -0.455 0.000 2.292 430 L HA 0.608 4.949 4.340 0.002 0.000 0.284 430 L C 1.107 177.907 176.870 -0.117 0.000 1.065 430 L CA 0.681 55.377 54.840 -0.240 0.000 0.806 430 L CB 1.774 43.613 42.059 -0.367 0.000 1.175 430 L HN 0.938 nan 8.230 nan 0.000 0.431 431 T N 0.232 114.784 114.554 -0.003 0.000 2.900 431 T HA 0.282 4.634 4.350 0.002 0.000 0.307 431 T C 0.018 174.731 174.700 0.022 0.000 1.065 431 T CA -0.617 61.512 62.100 0.047 0.000 1.105 431 T CB 0.569 69.490 68.868 0.088 0.000 0.979 431 T HN 0.676 nan 8.240 nan 0.000 0.544 432 D N 0.777 121.207 120.400 0.049 0.000 2.478 432 D HA 0.236 4.877 4.640 0.002 0.000 0.274 432 D C 1.394 177.726 176.300 0.054 0.000 1.234 432 D CA -0.705 53.321 54.000 0.044 0.000 1.069 432 D CB -0.141 40.697 40.800 0.063 0.000 1.113 432 D HN 0.409 nan 8.370 nan 0.000 0.571 433 S N -0.963 114.768 115.700 0.052 0.000 2.402 433 S HA -0.162 4.310 4.470 0.002 0.000 0.233 433 S C 0.908 175.543 174.600 0.058 0.000 1.030 433 S CA 1.314 59.542 58.200 0.048 0.000 1.003 433 S CB -0.322 62.904 63.200 0.044 0.000 0.813 433 S HN 0.524 nan 8.310 nan 0.000 0.477 434 D N 0.171 120.634 120.400 0.106 0.000 2.349 434 D HA 0.246 4.888 4.640 0.002 0.000 0.214 434 D C 1.270 177.519 176.300 -0.084 0.000 1.063 434 D CA 0.570 54.633 54.000 0.104 0.000 0.847 434 D CB 0.404 41.394 40.800 0.317 0.000 0.933 434 D HN 0.502 nan 8.370 nan 0.000 0.513 435 G N 1.117 109.883 108.800 -0.058 0.000 2.136 435 G HA2 -0.289 3.673 3.960 0.002 0.000 0.242 435 G HA3 -0.289 3.673 3.960 0.002 0.000 0.242 435 G C -0.143 174.636 174.900 -0.201 0.000 0.989 435 G CA -0.206 44.820 45.100 -0.124 0.000 0.682 435 G HN 0.275 nan 8.290 nan 0.000 0.522 436 Y N -0.068 120.258 120.300 0.043 0.000 2.299 436 Y HA 0.609 5.160 4.550 0.002 0.000 0.326 436 Y C 0.657 176.584 175.900 0.044 0.000 1.164 436 Y CA -0.294 57.810 58.100 0.006 0.000 1.234 436 Y CB 0.840 39.268 38.460 -0.054 0.000 1.219 436 Y HN 0.447 nan 8.280 nan 0.000 0.497 437 Y N -0.903 119.474 120.300 0.128 0.000 2.609 437 Y HA 0.848 5.399 4.550 0.002 0.000 0.342 437 Y C -0.977 174.910 175.900 -0.021 0.000 1.058 437 Y CA -1.460 56.624 58.100 -0.026 0.000 1.055 437 Y CB 1.783 40.223 38.460 -0.033 0.000 1.292 437 Y HN 0.494 nan 8.280 nan 0.000 0.476 438 S N 1.069 116.673 115.700 -0.161 0.000 2.543 438 S HA 0.805 5.277 4.470 0.002 0.000 0.274 438 S C -1.978 172.491 174.600 -0.218 0.000 1.149 438 S CA -0.730 57.390 58.200 -0.132 0.000 0.866 438 S CB 1.153 64.324 63.200 -0.049 0.000 1.111 438 S HN 0.673 nan 8.310 nan 0.000 0.457 439 F N 0.613 120.742 119.950 0.300 0.000 2.599 439 F HA 0.721 5.249 4.527 0.002 0.000 0.311 439 F C 0.191 176.083 175.800 0.152 0.000 1.076 439 F CA -0.749 57.394 58.000 0.238 0.000 0.937 439 F CB 2.149 41.288 39.000 0.231 0.000 1.282 439 F HN 0.713 nan 8.300 nan 0.000 0.460 440 R N 1.268 121.940 120.500 0.287 0.000 2.513 440 R HA 0.716 5.057 4.340 0.002 0.000 0.301 440 R C -1.166 175.237 176.300 0.172 0.000 0.968 440 R CA -0.006 56.196 56.100 0.170 0.000 0.872 440 R CB 2.077 32.415 30.300 0.064 0.000 1.177 440 R HN 0.917 nan 8.270 nan 0.000 0.444 441 T N 2.827 117.485 114.554 0.173 0.000 2.637 441 T HA 0.506 4.858 4.350 0.002 0.000 0.303 441 T C -1.415 173.348 174.700 0.105 0.000 1.288 441 T CA -0.558 61.655 62.100 0.189 0.000 1.040 441 T CB 0.768 69.754 68.868 0.197 0.000 1.644 441 T HN 0.530 nan 8.240 nan 0.000 0.480 442 I N -0.126 120.459 120.570 0.025 0.000 2.693 442 I HA 0.720 4.892 4.170 0.002 0.000 0.303 442 I C -0.333 175.676 176.117 -0.180 0.000 1.025 442 I CA -1.082 60.141 61.300 -0.129 0.000 1.086 442 I CB 1.520 39.354 38.000 -0.278 0.000 1.268 442 I HN 0.567 nan 8.210 nan 0.000 0.440 443 K N 5.461 125.723 120.400 -0.231 0.000 2.383 443 K HA 0.362 4.683 4.320 0.002 0.000 0.286 443 K C -2.275 174.094 176.600 -0.384 0.000 1.051 443 K CA -1.449 54.603 56.287 -0.392 0.000 0.974 443 K CB 0.477 32.672 32.500 -0.510 0.000 0.968 443 K HN 0.495 nan 8.250 nan 0.000 0.475 444 P HA 0.081 nan 4.420 nan 0.000 0.272 444 P C -0.271 176.869 177.300 -0.267 0.000 1.230 444 P CA -0.355 62.557 63.100 -0.312 0.000 0.788 444 P CB 0.916 32.436 31.700 -0.301 0.000 0.949 445 G N 1.054 109.751 108.800 -0.173 0.000 2.462 445 G HA2 0.556 4.517 3.960 0.002 0.000 0.319 445 G HA3 0.556 4.517 3.960 0.002 0.000 0.319 445 G C -2.682 172.248 174.900 0.049 0.000 1.171 445 G CA -1.643 43.423 45.100 -0.056 0.000 0.920 445 G HN 0.315 nan 8.290 nan 0.000 0.499 446 P HA 0.161 nan 4.420 nan 0.000 0.269 446 P C -1.379 176.163 177.300 0.403 0.000 1.215 446 P CA -0.046 63.219 63.100 0.276 0.000 0.780 446 P CB 0.489 32.338 31.700 0.249 0.000 0.898 447 Y N 2.673 123.118 120.300 0.242 0.000 2.373 447 Y HA 0.464 5.016 4.550 0.002 0.000 0.336 447 Y C -2.738 173.066 175.900 -0.160 0.000 0.979 447 Y CA -2.793 55.312 58.100 0.008 0.000 1.080 447 Y CB 1.972 40.487 38.460 0.091 0.000 1.190 447 Y HN 0.258 nan 8.280 nan 0.000 0.446 448 P HA 0.185 nan 4.420 nan 0.000 0.279 448 P C -1.251 175.535 177.300 -0.856 0.000 1.239 448 P CA 0.189 62.419 63.100 -1.450 0.000 0.789 448 P CB 0.817 31.292 31.700 -2.042 0.000 0.933 449 W N 2.060 122.941 121.300 -0.699 0.000 3.118 449 W HA 0.448 5.109 4.660 0.002 0.000 0.328 449 W C -0.971 175.410 176.519 -0.229 0.000 1.239 449 W CA -1.436 55.698 57.345 -0.353 0.000 1.176 449 W CB 0.528 29.951 29.460 -0.062 0.000 1.433 449 W HN 0.210 nan 8.180 nan 0.000 0.562 450 R N 2.891 123.288 120.500 -0.172 0.000 3.247 450 R HA 0.058 4.400 4.340 0.002 0.000 0.212 450 R C -0.005 176.051 176.300 -0.406 0.000 1.604 450 R CA 0.248 56.190 56.100 -0.263 0.000 1.279 450 R CB -0.223 30.010 30.300 -0.111 0.000 1.277 450 R HN 0.486 nan 8.270 nan 0.000 0.669 451 N N 0.221 118.475 118.700 -0.744 0.000 2.599 451 N HA 0.167 4.908 4.740 0.002 0.000 0.147 451 N C 0.535 175.785 175.510 -0.433 0.000 1.447 451 N CA 0.240 52.836 53.050 -0.756 0.000 1.107 451 N CB 0.159 37.741 38.487 -1.508 0.000 1.169 451 N HN 0.313 nan 8.380 nan 0.000 0.388 452 G N -0.327 108.223 108.800 -0.418 0.000 2.580 452 G HA2 0.298 4.259 3.960 0.002 0.000 0.278 452 G HA3 0.298 4.259 3.960 0.002 0.000 0.278 452 G C -1.786 172.975 174.900 -0.231 0.000 1.212 452 G CA -0.712 44.250 45.100 -0.230 0.000 0.939 452 G HN 0.343 nan 8.290 nan 0.000 0.513 453 P HA -0.032 nan 4.420 nan 0.000 0.222 453 P C 0.530 177.769 177.300 -0.102 0.000 1.147 453 P CA 1.074 64.105 63.100 -0.114 0.000 0.790 453 P CB 0.337 31.998 31.700 -0.065 0.000 0.780 454 N N -0.305 118.351 118.700 -0.073 0.000 2.672 454 N HA 0.088 4.830 4.740 0.002 0.000 0.295 454 N C -1.464 174.093 175.510 0.079 0.000 1.924 454 N CA -0.223 52.845 53.050 0.031 0.000 0.851 454 N CB -0.202 38.359 38.487 0.122 0.000 1.281 454 N HN -0.279 nan 8.380 nan 0.000 0.494 455 D N 0.342 120.658 120.400 -0.140 0.000 2.177 455 D HA 0.376 5.017 4.640 0.002 0.000 0.247 455 D C -0.754 175.536 176.300 -0.017 0.000 1.063 455 D CA 0.215 54.178 54.000 -0.062 0.000 0.867 455 D CB 0.724 41.269 40.800 -0.425 0.000 1.168 455 D HN 0.242 nan 8.370 nan 0.000 0.445 456 W N 1.900 123.350 121.300 0.250 0.000 2.900 456 W HA 0.324 4.985 4.660 0.002 0.000 0.336 456 W C 0.123 176.788 176.519 0.243 0.000 1.064 456 W CA -0.869 56.623 57.345 0.246 0.000 1.237 456 W CB 1.106 30.618 29.460 0.087 0.000 1.391 456 W HN -0.096 nan 8.180 nan 0.000 0.468 457 R N 2.841 123.550 120.500 0.350 0.000 2.438 457 R HA 0.329 4.670 4.340 0.002 0.000 0.287 457 R C -2.219 174.233 176.300 0.253 0.000 1.077 457 R CA -2.348 53.820 56.100 0.113 0.000 1.034 457 R CB -0.163 30.132 30.300 -0.009 0.000 0.993 457 R HN 0.104 nan 8.270 nan 0.000 0.459 458 P HA 0.043 nan 4.420 nan 0.000 0.272 458 P C -0.705 176.825 177.300 0.382 0.000 1.240 458 P CA -0.248 62.974 63.100 0.204 0.000 0.791 458 P CB 0.487 32.234 31.700 0.080 0.000 0.978 459 A N 2.481 125.475 122.820 0.290 0.000 2.520 459 A HA 0.351 4.672 4.320 0.002 0.000 0.245 459 A C 0.279 178.116 177.584 0.421 0.000 1.072 459 A CA 0.565 52.729 52.037 0.212 0.000 0.761 459 A CB -0.751 18.242 19.000 -0.012 0.000 1.004 459 A HN 0.781 nan 8.150 nan 0.000 0.499 460 H N -0.218 118.921 119.070 0.115 0.000 3.042 460 H HA 0.616 5.174 4.556 0.002 0.000 0.346 460 H C -1.926 173.259 175.328 -0.238 0.000 1.294 460 H CA -1.203 54.766 56.048 -0.132 0.000 1.141 460 H CB 0.810 30.338 29.762 -0.389 0.000 1.872 460 H HN 0.443 nan 8.280 nan 0.000 0.541 461 I N 2.447 122.782 120.570 -0.393 0.000 2.436 461 I HA 0.188 4.360 4.170 0.002 0.000 0.289 461 I C -0.019 175.809 176.117 -0.482 0.000 1.010 461 I CA -0.677 60.393 61.300 -0.383 0.000 1.098 461 I CB 1.622 39.512 38.000 -0.183 0.000 1.266 461 I HN 0.431 nan 8.210 nan 0.000 0.434 462 H N 5.769 124.453 119.070 -0.643 0.000 2.610 462 H HA 0.345 4.903 4.556 0.003 0.000 0.336 462 H C -1.102 173.697 175.328 -0.882 0.000 1.087 462 H CA 0.305 55.787 56.048 -0.943 0.000 1.405 462 H CB 1.199 29.697 29.762 -2.107 0.000 1.460 462 H HN 0.292 nan 8.280 nan 0.000 0.538 463 F N 0.013 119.656 119.950 -0.511 0.000 2.546 463 F HA 0.458 4.987 4.527 0.003 0.000 0.320 463 F C 0.583 176.381 175.800 -0.003 0.000 1.076 463 F CA -0.635 57.234 58.000 -0.218 0.000 0.928 463 F CB 2.426 41.374 39.000 -0.086 0.000 1.189 463 F HN 0.550 nan 8.300 nan 0.000 0.465 464 G N 3.066 112.030 108.800 0.273 0.000 2.723 464 G HA2 0.680 4.641 3.960 0.002 0.000 0.295 464 G HA3 0.680 4.641 3.960 0.002 0.000 0.295 464 G C -1.872 173.149 174.900 0.203 0.000 1.464 464 G CA -0.460 44.802 45.100 0.270 0.000 1.012 464 G HN 0.385 nan 8.290 nan 0.000 0.522 465 I N 1.776 122.451 120.570 0.175 0.000 2.466 465 I HA 0.277 4.449 4.170 0.002 0.000 0.289 465 I C 1.256 177.446 176.117 0.121 0.000 1.026 465 I CA -0.637 60.747 61.300 0.141 0.000 1.078 465 I CB 2.147 40.222 38.000 0.125 0.000 1.249 465 I HN 0.546 nan 8.210 nan 0.000 0.429 466 S N 3.984 119.766 115.700 0.137 0.000 2.335 466 S HA 0.387 4.858 4.470 0.002 0.000 0.217 466 S C 1.171 175.833 174.600 0.105 0.000 1.032 466 S CA 0.482 58.779 58.200 0.162 0.000 0.985 466 S CB -0.773 62.615 63.200 0.313 0.000 0.896 466 S HN 1.450 nan 8.310 nan 0.000 0.445 467 G N 1.982 110.845 108.800 0.104 0.000 2.741 467 G HA2 -0.141 3.821 3.960 0.002 0.000 0.222 467 G HA3 -0.141 3.821 3.960 0.002 0.000 0.222 467 G C -1.983 172.949 174.900 0.053 0.000 1.364 467 G CA -0.204 44.935 45.100 0.065 0.000 0.866 467 G HN 0.389 nan 8.290 nan 0.000 0.555 468 P HA 0.115 nan 4.420 nan 0.000 0.229 468 P C 0.807 178.099 177.300 -0.013 0.000 1.160 468 P CA 1.915 65.054 63.100 0.066 0.000 0.777 468 P CB 0.087 31.909 31.700 0.203 0.000 0.814 469 S N -1.136 114.466 115.700 -0.163 0.000 2.671 469 S HA 0.369 4.840 4.470 0.002 0.000 0.277 469 S C 0.998 175.487 174.600 -0.185 0.000 1.165 469 S CA -0.721 57.358 58.200 -0.201 0.000 0.822 469 S CB 0.398 63.377 63.200 -0.369 0.000 1.150 469 S HN -0.007 nan 8.310 nan 0.000 0.479 470 I N -1.323 119.171 120.570 -0.128 0.000 2.614 470 I HA 0.183 4.354 4.170 0.002 0.000 0.258 470 I C 2.087 178.128 176.117 -0.126 0.000 1.189 470 I CA 1.198 62.449 61.300 -0.082 0.000 1.462 470 I CB -0.635 37.342 38.000 -0.038 0.000 1.092 470 I HN 0.665 nan 8.210 nan 0.000 0.442 471 A N 1.802 124.482 122.820 -0.234 0.000 2.015 471 A HA -0.131 4.191 4.320 0.002 0.000 0.219 471 A C 2.411 179.831 177.584 -0.272 0.000 1.163 471 A CA 2.054 53.934 52.037 -0.261 0.000 0.646 471 A CB -1.066 17.747 19.000 -0.312 0.000 0.806 471 A HN 0.655 nan 8.150 nan 0.000 0.448 472 T N -2.662 111.692 114.554 -0.335 0.000 3.037 472 T HA 0.142 4.493 4.350 0.002 0.000 0.251 472 T C 0.842 175.505 174.700 -0.062 0.000 1.079 472 T CA 0.433 62.418 62.100 -0.192 0.000 1.067 472 T CB -0.365 68.374 68.868 -0.215 0.000 0.948 472 T HN 0.323 nan 8.240 nan 0.000 0.496 473 K N 1.625 121.996 120.400 -0.049 0.000 2.530 473 K HA 0.255 4.576 4.320 0.002 0.000 0.280 473 K C -0.800 175.821 176.600 0.036 0.000 1.004 473 K CA -0.138 56.159 56.287 0.017 0.000 1.071 473 K CB -0.079 32.437 32.500 0.028 0.000 0.876 473 K HN 0.362 nan 8.250 nan 0.000 0.487 474 L N 5.206 126.474 121.223 0.075 0.000 2.472 474 L HA 0.564 4.906 4.340 0.002 0.000 0.260 474 L C -1.638 175.315 176.870 0.137 0.000 0.963 474 L CA -0.506 54.393 54.840 0.098 0.000 0.829 474 L CB 1.709 43.834 42.059 0.110 0.000 1.348 474 L HN 0.795 nan 8.230 nan 0.000 0.408 475 I N 3.317 123.974 120.570 0.145 0.000 2.433 475 I HA 0.665 4.836 4.170 0.002 0.000 0.292 475 I C -0.172 176.039 176.117 0.157 0.000 1.001 475 I CA -0.126 61.285 61.300 0.186 0.000 1.119 475 I CB 2.173 40.309 38.000 0.227 0.000 1.289 475 I HN 0.711 nan 8.210 nan 0.000 0.438 476 T N 4.377 119.016 114.554 0.141 0.000 2.647 476 T HA 0.501 4.852 4.350 0.002 0.000 0.295 476 T C -1.817 172.851 174.700 -0.052 0.000 1.126 476 T CA -0.470 61.673 62.100 0.072 0.000 1.040 476 T CB 1.797 70.728 68.868 0.105 0.000 1.472 476 T HN 0.590 nan 8.240 nan 0.000 0.500 477 Q N 1.000 120.675 119.800 -0.208 0.000 2.315 477 Q HA 0.564 4.905 4.340 0.002 0.000 0.273 477 Q C -1.464 174.030 176.000 -0.843 0.000 1.053 477 Q CA -0.650 54.828 55.803 -0.542 0.000 0.817 477 Q CB 3.009 31.330 28.738 -0.695 0.000 1.326 477 Q HN 0.630 nan 8.270 nan 0.000 0.423 478 L N 2.317 122.921 121.223 -1.031 0.000 2.307 478 L HA 0.557 4.899 4.340 0.002 0.000 0.282 478 L C -1.617 174.497 176.870 -1.261 0.000 1.051 478 L CA -0.428 53.614 54.840 -1.330 0.000 0.804 478 L CB 0.563 41.733 42.059 -1.480 0.000 1.197 478 L HN 0.595 nan 8.230 nan 0.000 0.431 479 Y N 3.075 123.026 120.300 -0.583 0.000 2.587 479 Y HA 0.523 5.074 4.550 0.003 0.000 0.337 479 Y C -0.692 174.837 175.900 -0.618 0.000 1.065 479 Y CA -0.671 57.182 58.100 -0.412 0.000 1.126 479 Y CB 1.413 39.765 38.460 -0.180 0.000 1.279 479 Y HN 0.338 nan 8.280 nan 0.000 0.489 480 F N 0.360 120.307 119.950 -0.006 0.000 2.420 480 F HA 0.267 4.795 4.527 0.002 0.000 0.342 480 F C 0.512 176.336 175.800 0.040 0.000 1.113 480 F CA -1.173 56.766 58.000 -0.100 0.000 1.059 480 F CB 1.027 39.875 39.000 -0.253 0.000 1.128 480 F HN 0.442 nan 8.300 nan 0.000 0.475 481 E N 1.820 122.173 120.200 0.255 0.000 2.652 481 E HA 0.176 4.527 4.350 0.002 0.000 0.255 481 E C 1.242 177.957 176.600 0.191 0.000 0.952 481 E CA 1.156 57.688 56.400 0.220 0.000 0.947 481 E CB 0.168 30.029 29.700 0.268 0.000 0.912 481 E HN 0.941 nan 8.360 nan 0.000 0.489 482 G N 4.121 112.993 108.800 0.121 0.000 2.212 482 G HA2 -0.316 3.645 3.960 0.002 0.000 0.266 482 G HA3 -0.316 3.645 3.960 0.002 0.000 0.266 482 G C 0.129 175.068 174.900 0.066 0.000 0.978 482 G CA 0.232 45.382 45.100 0.083 0.000 0.632 482 G HN 0.742 nan 8.290 nan 0.000 0.537 483 D N 1.560 122.011 120.400 0.084 0.000 2.451 483 D HA 0.208 4.849 4.640 0.002 0.000 0.254 483 D C 0.123 176.435 176.300 0.019 0.000 1.204 483 D CA -0.906 53.130 54.000 0.060 0.000 0.896 483 D CB 1.164 42.025 40.800 0.101 0.000 1.136 483 D HN 0.255 nan 8.370 nan 0.000 0.499 484 P HA -0.087 nan 4.420 nan 0.000 0.223 484 P C 1.676 178.963 177.300 -0.022 0.000 1.151 484 P CA 0.559 63.650 63.100 -0.014 0.000 0.787 484 P CB 0.294 31.981 31.700 -0.022 0.000 0.788 485 L N -1.103 120.111 121.223 -0.015 0.000 2.291 485 L HA -0.069 4.273 4.340 0.002 0.000 0.214 485 L C 2.600 179.442 176.870 -0.046 0.000 1.120 485 L CA 0.622 55.459 54.840 -0.004 0.000 0.799 485 L CB -0.764 41.319 42.059 0.040 0.000 0.925 485 L HN -0.141 nan 8.230 nan 0.000 0.446 486 I N 0.720 121.239 120.570 -0.086 0.000 2.087 486 I HA -0.252 3.919 4.170 0.002 0.000 0.240 486 I C -0.358 175.658 176.117 -0.169 0.000 1.054 486 I CA 1.652 62.836 61.300 -0.193 0.000 1.311 486 I CB -1.568 36.313 38.000 -0.199 0.000 1.024 486 I HN 0.251 nan 8.210 nan 0.000 0.402 487 P HA -0.078 nan 4.420 nan 0.000 0.234 487 P C 1.283 178.550 177.300 -0.054 0.000 1.167 487 P CA 1.381 64.434 63.100 -0.079 0.000 0.763 487 P CB -0.070 31.598 31.700 -0.052 0.000 0.835 488 M N -2.327 117.249 119.600 -0.040 0.000 2.382 488 M HA 0.096 4.577 4.480 0.002 0.000 0.247 488 M C 0.662 176.974 176.300 0.020 0.000 1.104 488 M CA -0.052 55.247 55.300 -0.001 0.000 1.030 488 M CB 0.063 32.676 32.600 0.023 0.000 1.424 488 M HN -0.125 nan 8.290 nan 0.000 0.486 489 C N 3.420 122.708 119.300 -0.019 0.000 2.482 489 C HA 0.221 4.683 4.460 0.002 0.000 0.378 489 C C -1.072 173.916 174.990 -0.003 0.000 1.284 489 C CA -1.527 57.493 59.018 0.004 0.000 1.826 489 C CB 0.355 28.027 27.740 -0.115 0.000 2.473 489 C HN 0.251 nan 8.230 nan 0.000 0.562 490 P HA -0.084 nan 4.420 nan 0.000 0.218 490 P C 1.393 178.692 177.300 -0.000 0.000 1.149 490 P CA 1.509 64.665 63.100 0.092 0.000 0.817 490 P CB 0.060 31.871 31.700 0.186 0.000 0.785 491 I N -1.324 119.162 120.570 -0.140 0.000 2.202 491 I HA -0.182 3.990 4.170 0.002 0.000 0.242 491 I C 2.229 178.231 176.117 -0.191 0.000 1.091 491 I CA 1.161 62.252 61.300 -0.348 0.000 1.368 491 I CB -0.704 36.937 38.000 -0.599 0.000 1.058 491 I HN -0.189 nan 8.210 nan 0.000 0.410 492 V N 1.069 120.858 119.914 -0.209 0.000 2.287 492 V HA -0.302 3.819 4.120 0.002 0.000 0.248 492 V C 2.206 178.217 176.094 -0.138 0.000 1.053 492 V CA 1.880 64.045 62.300 -0.225 0.000 1.027 492 V CB -0.673 30.916 31.823 -0.390 0.000 0.646 492 V HN 0.396 nan 8.190 nan 0.000 0.447 493 K N 0.830 121.168 120.400 -0.102 0.000 2.515 493 K HA -0.096 4.225 4.320 0.002 0.000 0.196 493 K C 2.171 178.756 176.600 -0.026 0.000 1.038 493 K CA 1.206 57.458 56.287 -0.059 0.000 0.967 493 K CB -0.271 32.209 32.500 -0.033 0.000 0.780 493 K HN 0.674 nan 8.250 nan 0.000 0.483 494 S N 0.844 116.535 115.700 -0.015 0.000 2.419 494 S HA -0.088 4.383 4.470 0.002 0.000 0.233 494 S C 0.926 175.525 174.600 -0.001 0.000 1.016 494 S CA 0.452 58.672 58.200 0.033 0.000 0.974 494 S CB -0.379 62.867 63.200 0.076 0.000 0.786 494 S HN 0.167 nan 8.310 nan 0.000 0.492 495 I N 2.002 122.541 120.570 -0.052 0.000 2.337 495 I HA 0.298 4.469 4.170 0.002 0.000 0.291 495 I C 1.394 177.442 176.117 -0.115 0.000 1.046 495 I CA -0.244 60.990 61.300 -0.111 0.000 1.324 495 I CB 1.189 39.083 38.000 -0.178 0.000 1.409 495 I HN 0.244 nan 8.210 nan 0.000 0.494 496 A N 5.346 128.107 122.820 -0.098 0.000 2.014 496 A HA -0.111 4.210 4.320 0.002 0.000 0.218 496 A C 1.081 178.605 177.584 -0.100 0.000 1.163 496 A CA 0.757 52.750 52.037 -0.073 0.000 0.652 496 A CB -0.369 18.612 19.000 -0.031 0.000 0.808 496 A HN 0.813 nan 8.150 nan 0.000 0.449 497 N N 0.337 118.931 118.700 -0.177 0.000 2.426 497 N HA 0.244 4.986 4.740 0.002 0.000 0.257 497 N C -1.806 173.563 175.510 -0.235 0.000 1.002 497 N CA -1.862 51.075 53.050 -0.189 0.000 0.942 497 N CB 1.541 39.893 38.487 -0.224 0.000 1.112 497 N HN -0.023 nan 8.380 nan 0.000 0.499 498 P HA -0.157 nan 4.420 nan 0.000 0.219 498 P C 0.312 177.546 177.300 -0.111 0.000 1.146 498 P CA 1.280 64.314 63.100 -0.110 0.000 0.808 498 P CB 0.338 32.002 31.700 -0.060 0.000 0.779 499 E N 0.121 120.263 120.200 -0.097 0.000 2.110 499 E HA -0.099 4.253 4.350 0.002 0.000 0.193 499 E C 2.263 178.786 176.600 -0.128 0.000 0.988 499 E CA 1.305 57.698 56.400 -0.011 0.000 0.804 499 E CB -0.540 29.262 29.700 0.170 0.000 0.745 499 E HN 0.210 nan 8.360 nan 0.000 0.458 500 A N 0.532 122.996 122.820 -0.593 0.000 1.929 500 A HA -0.100 4.221 4.320 0.002 0.000 0.216 500 A C 2.415 179.786 177.584 -0.355 0.000 1.176 500 A CA 0.835 52.332 52.037 -0.900 0.000 0.628 500 A CB -0.421 17.570 19.000 -1.682 0.000 0.816 500 A HN 0.120 nan 8.150 nan 0.000 0.444 501 V N 0.241 119.998 119.914 -0.261 0.000 2.343 501 V HA -0.282 3.839 4.120 0.002 0.000 0.247 501 V C 2.656 178.725 176.094 -0.041 0.000 1.051 501 V CA 1.981 64.202 62.300 -0.132 0.000 1.036 501 V CB -0.816 30.927 31.823 -0.134 0.000 0.654 501 V HN 0.537 nan 8.190 nan 0.000 0.451 502 Q N -0.158 119.626 119.800 -0.027 0.000 2.152 502 Q HA -0.272 4.070 4.340 0.002 0.000 0.206 502 Q C 2.251 178.290 176.000 0.066 0.000 0.985 502 Q CA 1.631 57.451 55.803 0.028 0.000 0.863 502 Q CB -0.423 28.337 28.738 0.037 0.000 0.904 502 Q HN 0.692 nan 8.270 nan 0.000 0.422 503 Q N -0.169 119.673 119.800 0.070 0.000 2.291 503 Q HA -0.053 4.288 4.340 0.002 0.000 0.206 503 Q C 1.787 177.874 176.000 0.145 0.000 0.976 503 Q CA 0.609 56.467 55.803 0.093 0.000 0.875 503 Q CB 0.101 28.912 28.738 0.123 0.000 0.927 503 Q HN 0.380 nan 8.270 nan 0.000 0.450 504 L N 0.104 121.428 121.223 0.168 0.000 2.567 504 L HA 0.156 4.498 4.340 0.002 0.000 0.225 504 L C 0.433 177.410 176.870 0.178 0.000 1.119 504 L CA -0.105 54.883 54.840 0.246 0.000 0.871 504 L CB 0.292 42.477 42.059 0.210 0.000 1.036 504 L HN 0.094 nan 8.230 nan 0.000 0.459 505 I N 1.148 121.814 120.570 0.160 0.000 2.291 505 I HA 0.216 4.388 4.170 0.002 0.000 0.292 505 I C 0.761 176.942 176.117 0.106 0.000 1.064 505 I CA -0.353 61.003 61.300 0.093 0.000 1.269 505 I CB 1.063 39.118 38.000 0.091 0.000 1.418 505 I HN -0.031 nan 8.210 nan 0.000 0.485 506 A N 8.069 130.879 122.820 -0.016 0.000 2.477 506 A HA 0.309 4.631 4.320 0.002 0.000 0.246 506 A C 0.078 177.805 177.584 0.237 0.000 1.078 506 A CA -0.287 51.808 52.037 0.097 0.000 0.770 506 A CB 0.228 19.130 19.000 -0.163 0.000 1.011 506 A HN 0.595 nan 8.150 nan 0.000 0.494 507 K N 2.095 122.651 120.400 0.260 0.000 2.156 507 K HA 0.313 4.634 4.320 0.002 0.000 0.271 507 K C -0.539 176.148 176.600 0.144 0.000 0.995 507 K CA -0.837 55.578 56.287 0.214 0.000 0.890 507 K CB 1.743 34.313 32.500 0.116 0.000 1.073 507 K HN 0.595 nan 8.250 nan 0.000 0.454 508 L N 2.376 123.589 121.223 -0.017 0.000 2.540 508 L HA -0.049 4.292 4.340 0.002 0.000 0.276 508 L C -0.205 176.530 176.870 -0.225 0.000 1.212 508 L CA 0.897 55.457 54.840 -0.465 0.000 0.893 508 L CB -0.022 41.856 42.059 -0.302 0.000 1.138 508 L HN 0.524 nan 8.230 nan 0.000 0.491 509 D N 5.028 125.273 120.400 -0.258 0.000 2.432 509 D HA 0.183 4.825 4.640 0.002 0.000 0.265 509 D C 0.827 177.067 176.300 -0.100 0.000 1.160 509 D CA -0.393 53.543 54.000 -0.107 0.000 0.911 509 D CB 0.712 41.488 40.800 -0.040 0.000 1.052 509 D HN 0.497 nan 8.370 nan 0.000 0.508 510 M N 1.351 120.899 119.600 -0.086 0.000 2.213 510 M HA -0.102 4.379 4.480 0.002 0.000 0.263 510 M C 1.190 177.465 176.300 -0.042 0.000 1.062 510 M CA 0.846 56.108 55.300 -0.064 0.000 1.105 510 M CB -0.691 31.878 32.600 -0.052 0.000 1.385 510 M HN 0.354 nan 8.290 nan 0.000 0.417 511 N N 0.478 119.157 118.700 -0.036 0.000 2.381 511 N HA -0.124 4.617 4.740 0.002 0.000 0.182 511 N C 1.130 176.623 175.510 -0.028 0.000 1.025 511 N CA 0.925 53.958 53.050 -0.028 0.000 0.888 511 N CB -0.395 38.077 38.487 -0.025 0.000 0.965 511 N HN 0.379 nan 8.380 nan 0.000 0.438 512 N N 0.257 118.940 118.700 -0.028 0.000 2.280 512 N HA 0.158 4.900 4.740 0.002 0.000 0.192 512 N C -0.312 175.191 175.510 -0.012 0.000 1.109 512 N CA -0.174 52.864 53.050 -0.021 0.000 0.855 512 N CB 0.320 38.798 38.487 -0.014 0.000 0.974 512 N HN 0.132 nan 8.380 nan 0.000 0.482 513 A N 0.237 123.045 122.820 -0.019 0.000 2.407 513 A HA 0.317 4.638 4.320 0.002 0.000 0.248 513 A C -0.163 177.418 177.584 -0.006 0.000 1.082 513 A CA -0.212 51.818 52.037 -0.012 0.000 0.785 513 A CB 0.133 19.117 19.000 -0.026 0.000 1.020 513 A HN 0.225 nan 8.150 nan 0.000 0.489 514 N N 2.180 120.882 118.700 0.003 0.000 2.462 514 N HA 0.379 5.120 4.740 0.002 0.000 0.242 514 N C -2.837 172.673 175.510 0.001 0.000 1.010 514 N CA -1.497 51.555 53.050 0.004 0.000 0.939 514 N CB 0.861 39.355 38.487 0.011 0.000 1.127 514 N HN 0.290 nan 8.380 nan 0.000 0.509 515 P HA -0.029 nan 4.420 nan 0.000 0.263 515 P C 0.432 177.731 177.300 -0.001 0.000 1.175 515 P CA 0.237 63.334 63.100 -0.004 0.000 0.761 515 P CB 0.381 32.078 31.700 -0.005 0.000 0.794 516 M N -0.355 119.244 119.600 -0.002 0.000 2.762 516 M HA -0.260 4.222 4.480 0.002 0.000 0.190 516 M C 0.298 176.599 176.300 0.001 0.000 0.586 516 M CA 1.416 56.715 55.300 -0.001 0.000 0.620 516 M CB -2.117 30.482 32.600 -0.001 0.000 2.269 516 M HN 0.508 nan 8.290 nan 0.000 0.563 517 D N -0.450 119.952 120.400 0.004 0.000 3.018 517 D HA 0.248 4.890 4.640 0.002 0.000 0.198 517 D C 0.112 176.419 176.300 0.012 0.000 1.474 517 D CA 1.554 55.558 54.000 0.007 0.000 1.429 517 D CB 0.732 41.537 40.800 0.009 0.000 1.289 517 D HN 0.584 nan 8.370 nan 0.000 0.310 518 C N 0.717 120.027 119.300 0.016 0.000 3.239 518 C HA 0.806 5.267 4.460 0.002 0.000 0.317 518 C C -0.135 174.871 174.990 0.027 0.000 1.310 518 C CA -1.249 57.785 59.018 0.028 0.000 1.371 518 C CB 0.363 28.128 27.740 0.042 0.000 1.714 518 C HN 0.348 nan 8.230 nan 0.000 0.473 519 L N 1.753 123.000 121.223 0.039 0.000 2.448 519 L HA 0.833 5.174 4.340 0.002 0.000 0.258 519 L C 0.645 177.547 176.870 0.055 0.000 1.104 519 L CA -0.120 54.731 54.840 0.018 0.000 0.800 519 L CB 1.251 43.316 42.059 0.010 0.000 1.241 519 L HN 1.102 nan 8.230 nan 0.000 0.472 520 A N 0.100 122.913 122.820 -0.011 0.000 2.539 520 A HA 0.739 5.061 4.320 0.002 0.000 0.296 520 A C -1.957 175.572 177.584 -0.091 0.000 1.073 520 A CA -0.351 51.718 52.037 0.054 0.000 0.700 520 A CB 1.257 20.280 19.000 0.038 0.000 1.296 520 A HN 0.485 nan 8.150 nan 0.000 0.405 521 Y N -0.076 120.305 120.300 0.134 0.000 2.462 521 Y HA 0.686 5.237 4.550 0.002 0.000 0.346 521 Y C 0.257 176.233 175.900 0.126 0.000 0.976 521 Y CA -0.471 57.712 58.100 0.139 0.000 1.044 521 Y CB 2.248 40.820 38.460 0.186 0.000 1.230 521 Y HN 0.790 nan 8.280 nan 0.000 0.455 522 R N 2.703 123.352 120.500 0.249 0.000 2.294 522 R HA 0.557 4.899 4.340 0.002 0.000 0.319 522 R C -2.184 174.277 176.300 0.270 0.000 0.984 522 R CA -0.432 55.782 56.100 0.190 0.000 0.861 522 R CB 0.441 30.808 30.300 0.112 0.000 1.104 522 R HN 0.557 nan 8.270 nan 0.000 0.451 523 F N 4.478 124.470 119.950 0.071 0.000 2.659 523 F HA 0.410 4.938 4.527 0.002 0.000 0.342 523 F C -1.373 174.476 175.800 0.082 0.000 1.168 523 F CA -0.939 57.076 58.000 0.026 0.000 1.003 523 F CB 1.218 40.175 39.000 -0.071 0.000 1.267 523 F HN 0.547 nan 8.300 nan 0.000 0.463 524 D N 6.345 126.547 120.400 -0.331 0.000 2.193 524 D HA 0.509 5.151 4.640 0.002 0.000 0.249 524 D C -0.336 175.617 176.300 -0.578 0.000 1.034 524 D CA 0.105 53.932 54.000 -0.288 0.000 0.902 524 D CB 2.509 43.222 40.800 -0.145 0.000 1.182 524 D HN 0.421 nan 8.370 nan 0.000 0.436 525 I N 0.959 121.309 120.570 -0.367 0.000 2.465 525 I HA 0.257 4.429 4.170 0.002 0.000 0.291 525 I C -0.585 175.437 176.117 -0.158 0.000 1.014 525 I CA -0.929 60.165 61.300 -0.344 0.000 1.093 525 I CB 2.216 40.048 38.000 -0.279 0.000 1.267 525 I HN -0.072 nan 8.210 nan 0.000 0.431 526 V N 6.832 126.675 119.914 -0.119 0.000 2.409 526 V HA 0.467 4.588 4.120 0.002 0.000 0.291 526 V C 0.052 176.140 176.094 -0.010 0.000 1.020 526 V CA -0.551 61.714 62.300 -0.059 0.000 0.848 526 V CB 1.399 33.182 31.823 -0.066 0.000 0.990 526 V HN 0.481 nan 8.190 nan 0.000 0.430 527 L N 3.817 125.049 121.223 0.015 0.000 2.358 527 L HA 0.617 4.959 4.340 0.002 0.000 0.268 527 L C 0.674 177.587 176.870 0.072 0.000 1.032 527 L CA -1.046 53.826 54.840 0.054 0.000 0.805 527 L CB 1.147 43.243 42.059 0.062 0.000 1.253 527 L HN 0.550 nan 8.230 nan 0.000 0.452 528 R N 0.531 121.094 120.500 0.105 0.000 2.566 528 R HA 0.058 4.400 4.340 0.002 0.000 0.273 528 R C 0.331 176.769 176.300 0.231 0.000 0.981 528 R CA 0.035 56.224 56.100 0.149 0.000 1.091 528 R CB -0.128 30.288 30.300 0.193 0.000 0.924 528 R HN 0.806 nan 8.270 nan 0.000 0.411 529 G N 1.906 110.783 108.800 0.128 0.000 2.380 529 G HA2 -0.023 3.938 3.960 0.002 0.000 0.242 529 G HA3 -0.023 3.938 3.960 0.002 0.000 0.242 529 G C -0.562 174.522 174.900 0.306 0.000 1.298 529 G CA -0.328 44.871 45.100 0.166 0.000 0.878 529 G HN 0.568 nan 8.290 nan 0.000 0.542 530 Q N 1.067 121.023 119.800 0.261 0.000 2.307 530 Q HA 0.537 4.879 4.340 0.002 0.000 0.262 530 Q C 0.155 176.027 176.000 -0.214 0.000 0.961 530 Q CA -0.884 54.787 55.803 -0.220 0.000 0.882 530 Q CB 1.036 29.668 28.738 -0.177 0.000 1.264 530 Q HN 0.778 nan 8.270 nan 0.000 0.446 531 R N 0.133 120.436 120.500 -0.328 0.000 2.808 531 R HA 0.744 5.086 4.340 0.002 0.000 0.272 531 R C -1.174 174.932 176.300 -0.323 0.000 0.995 531 R CA -0.901 54.998 56.100 -0.334 0.000 0.917 531 R CB 0.768 30.907 30.300 -0.268 0.000 1.217 531 R HN 0.382 nan 8.270 nan 0.000 0.471 532 K N 0.590 120.824 120.400 -0.277 0.000 2.154 532 K HA 0.276 4.598 4.320 0.002 0.000 0.264 532 K C 0.298 176.721 176.600 -0.295 0.000 1.008 532 K CA -0.018 56.128 56.287 -0.235 0.000 0.937 532 K CB 0.273 32.668 32.500 -0.174 0.000 1.002 532 K HN 0.770 nan 8.250 nan 0.000 0.469 533 T N -0.236 114.176 114.554 -0.237 0.000 2.860 533 T HA 0.483 4.834 4.350 0.002 0.000 0.299 533 T C 0.052 174.620 174.700 -0.221 0.000 1.045 533 T CA 0.150 62.101 62.100 -0.248 0.000 1.071 533 T CB 0.113 68.906 68.868 -0.125 0.000 0.985 533 T HN 1.088 nan 8.240 nan 0.000 0.537 534 H N -1.338 117.701 119.070 -0.052 0.000 3.038 534 H HA 0.442 5.000 4.556 0.002 0.000 0.362 534 H C -0.441 174.913 175.328 0.043 0.000 1.167 534 H CA -2.606 53.367 56.048 -0.125 0.000 1.197 534 H CB -0.290 29.394 29.762 -0.129 0.000 1.840 534 H HN 0.580 nan 8.280 nan 0.000 0.540 535 F N -0.652 119.396 119.950 0.163 0.000 3.056 535 F HA -0.268 4.260 4.527 0.002 0.000 0.266 535 F C 0.582 176.428 175.800 0.077 0.000 0.957 535 F CA 1.240 59.286 58.000 0.078 0.000 0.894 535 F CB -1.617 37.397 39.000 0.023 0.000 0.832 535 F HN 0.692 nan 8.300 nan 0.000 0.745 536 E N 0.000 120.300 120.200 0.167 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.469 56.400 0.115 0.000 0.976 536 E CB 0.000 29.738 29.700 0.063 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440