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 3pci_1_O 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 0.000 177.301 177.300 0.001 0.000 1.155 301 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 301 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 302 A N -0.602 122.217 122.820 -0.000 0.000 2.386 302 A HA 0.616 4.936 4.320 0.001 0.000 0.248 302 A C 0.271 177.860 177.584 0.008 0.000 1.082 302 A CA 0.800 52.839 52.037 0.004 0.000 0.789 302 A CB -0.308 18.693 19.000 0.002 0.000 1.025 302 A HN 0.963 nan 8.150 nan 0.000 0.490 303 Q N 0.470 120.278 119.800 0.013 0.000 2.372 303 Q HA 0.510 4.851 4.340 0.001 0.000 0.273 303 Q C -0.893 175.119 176.000 0.019 0.000 1.078 303 Q CA -0.336 55.474 55.803 0.011 0.000 0.806 303 Q CB 1.297 30.037 28.738 0.004 0.000 1.332 303 Q HN 0.880 nan 8.270 nan 0.000 0.435 304 D N 1.093 121.503 120.400 0.017 0.000 2.455 304 D HA 0.116 4.756 4.640 0.001 0.000 0.234 304 D C 0.345 176.646 176.300 0.002 0.000 1.224 304 D CA 0.338 54.351 54.000 0.022 0.000 0.999 304 D CB 0.182 40.995 40.800 0.022 0.000 1.072 304 D HN 0.631 nan 8.370 nan 0.000 0.514 305 N N 0.554 119.251 118.700 -0.005 0.000 2.181 305 N HA 0.095 4.836 4.740 0.001 0.000 0.207 305 N C -0.401 175.061 175.510 -0.080 0.000 1.182 305 N CA -0.437 52.589 53.050 -0.039 0.000 0.893 305 N CB 0.733 39.199 38.487 -0.035 0.000 1.032 305 N HN 0.012 nan 8.380 nan 0.000 0.513 306 S N -0.089 115.563 115.700 -0.080 0.000 2.638 306 S HA 0.645 5.116 4.470 0.001 0.000 0.302 306 S C -0.899 173.572 174.600 -0.216 0.000 1.096 306 S CA -0.809 57.265 58.200 -0.210 0.000 0.953 306 S CB 1.783 64.808 63.200 -0.291 0.000 1.107 306 S HN 0.070 nan 8.310 nan 0.000 0.503 307 R N 0.788 121.050 120.500 -0.396 0.000 2.686 307 R HA 0.521 4.862 4.340 0.001 0.000 0.283 307 R C -1.785 174.199 176.300 -0.528 0.000 0.978 307 R CA -0.440 55.507 56.100 -0.255 0.000 0.897 307 R CB 1.150 31.363 30.300 -0.145 0.000 1.192 307 R HN 0.509 nan 8.270 nan 0.000 0.457 308 F N 0.378 120.346 119.950 0.029 0.000 2.495 308 F HA 0.326 4.853 4.527 0.001 0.000 0.327 308 F C 0.643 176.468 175.800 0.043 0.000 1.103 308 F CA -1.096 56.932 58.000 0.047 0.000 0.949 308 F CB 1.581 40.605 39.000 0.041 0.000 1.142 308 F HN 0.022 nan 8.300 nan 0.000 0.457 309 V N 4.960 124.980 119.914 0.176 0.000 2.617 309 V HA -0.085 4.036 4.120 0.001 0.000 0.304 309 V C 0.671 176.829 176.094 0.106 0.000 1.040 309 V CA -0.274 62.083 62.300 0.095 0.000 1.149 309 V CB -0.378 31.449 31.823 0.007 0.000 0.914 309 V HN 0.355 nan 8.190 nan 0.000 0.487 310 I N 5.263 125.882 120.570 0.082 0.000 2.880 310 I HA 0.032 4.203 4.170 0.001 0.000 0.296 310 I C 1.138 177.301 176.117 0.077 0.000 1.220 310 I CA 0.490 61.837 61.300 0.079 0.000 1.435 310 I CB -0.384 37.654 38.000 0.063 0.000 1.339 310 I HN 0.643 nan 8.210 nan 0.000 0.583 311 R N 3.286 123.845 120.500 0.098 0.000 2.594 311 R HA 0.063 4.404 4.340 0.001 0.000 0.272 311 R C -0.155 176.234 176.300 0.148 0.000 1.074 311 R CA -0.436 55.751 56.100 0.144 0.000 1.105 311 R CB 0.429 30.824 30.300 0.158 0.000 1.008 311 R HN 0.468 nan 8.270 nan 0.000 0.472 312 D N 1.986 122.497 120.400 0.185 0.000 2.467 312 D HA 0.083 4.724 4.640 0.001 0.000 0.220 312 D C 0.341 176.809 176.300 0.280 0.000 1.103 312 D CA -0.238 53.859 54.000 0.162 0.000 0.886 312 D CB 0.610 41.458 40.800 0.079 0.000 1.025 312 D HN 0.337 nan 8.370 nan 0.000 0.514 313 R N 2.356 122.989 120.500 0.221 0.000 2.339 313 R HA 0.072 4.412 4.340 0.001 0.000 0.199 313 R C 0.807 177.217 176.300 0.183 0.000 1.018 313 R CA 0.283 56.512 56.100 0.215 0.000 1.036 313 R CB 0.252 30.634 30.300 0.137 0.000 0.899 313 R HN 0.329 nan 8.270 nan 0.000 0.473 314 N N -0.774 118.035 118.700 0.181 0.000 2.294 314 N HA -0.076 4.664 4.740 0.001 0.000 0.186 314 N C 0.839 176.461 175.510 0.187 0.000 1.107 314 N CA 0.268 53.407 53.050 0.149 0.000 0.884 314 N CB 0.224 38.782 38.487 0.119 0.000 1.030 314 N HN 0.374 nan 8.380 nan 0.000 0.482 315 W N 2.077 123.368 121.300 -0.016 0.000 2.441 315 W HA -0.006 4.654 4.660 -0.001 0.000 0.302 315 W C 0.359 176.804 176.519 -0.122 0.000 1.191 315 W CA 0.811 58.093 57.345 -0.105 0.000 1.327 315 W CB -0.109 29.236 29.460 -0.191 0.000 1.128 315 W HN -0.003 nan 8.180 nan 0.000 0.522 316 H N 1.292 120.437 119.070 0.125 0.000 2.671 316 H HA 0.113 4.670 4.556 0.002 0.000 0.372 316 H C -1.750 173.573 175.328 -0.009 0.000 1.227 316 H CA -1.004 55.057 56.048 0.022 0.000 1.426 316 H CB -0.093 29.724 29.762 0.090 0.000 1.480 316 H HN -0.095 nan 8.280 nan 0.000 0.611 317 P HA 0.023 nan 4.420 nan 0.000 0.272 317 P C 0.061 177.420 177.300 0.097 0.000 1.223 317 P CA -0.358 62.784 63.100 0.070 0.000 0.784 317 P CB 1.168 32.906 31.700 0.064 0.000 0.923 318 K N 1.110 121.555 120.400 0.075 0.000 2.120 318 K HA 0.308 4.628 4.320 0.001 0.000 0.245 318 K C 1.505 178.146 176.600 0.069 0.000 1.024 318 K CA -0.338 55.990 56.287 0.069 0.000 0.906 318 K CB 0.408 32.942 32.500 0.055 0.000 1.051 318 K HN 0.445 nan 8.250 nan 0.000 0.491 319 A N 1.385 124.238 122.820 0.055 0.000 1.855 319 A HA -0.105 4.215 4.320 0.001 0.000 0.215 319 A C 0.857 178.466 177.584 0.042 0.000 1.191 319 A CA 1.023 53.088 52.037 0.046 0.000 0.613 319 A CB -0.280 18.738 19.000 0.030 0.000 0.829 319 A HN 0.455 nan 8.150 nan 0.000 0.442 320 L N 2.066 123.310 121.223 0.035 0.000 2.312 320 L HA 0.408 4.749 4.340 0.001 0.000 0.287 320 L C -0.045 176.851 176.870 0.043 0.000 1.091 320 L CA 0.786 55.642 54.840 0.027 0.000 0.846 320 L CB 0.522 42.591 42.059 0.016 0.000 1.219 320 L HN 0.263 nan 8.230 nan 0.000 0.439 321 T N 2.309 116.898 114.554 0.059 0.000 3.226 321 T HA 0.398 4.749 4.350 0.001 0.000 0.378 321 T C -1.896 172.858 174.700 0.089 0.000 1.380 321 T CA -1.525 60.627 62.100 0.086 0.000 1.396 321 T CB 0.888 69.835 68.868 0.132 0.000 1.044 321 T HN 0.348 nan 8.240 nan 0.000 0.586 322 P HA -0.162 nan 4.420 nan 0.000 0.218 322 P C 1.019 178.352 177.300 0.056 0.000 1.150 322 P CA 1.216 64.337 63.100 0.035 0.000 0.841 322 P CB 0.111 31.822 31.700 0.019 0.000 0.784 323 D N -2.978 117.472 120.400 0.083 0.000 2.264 323 D HA -0.124 4.517 4.640 0.001 0.000 0.208 323 D C 0.506 176.911 176.300 0.174 0.000 0.966 323 D CA 0.804 54.858 54.000 0.090 0.000 0.864 323 D CB -0.504 40.339 40.800 0.071 0.000 0.933 323 D HN 0.223 nan 8.370 nan 0.000 0.499 324 Y N 2.196 122.536 120.300 0.065 0.000 2.880 324 Y HA 0.203 4.754 4.550 0.001 0.000 0.329 324 Y C 1.040 176.991 175.900 0.085 0.000 1.156 324 Y CA -1.191 56.989 58.100 0.133 0.000 1.348 324 Y CB -0.512 38.042 38.460 0.157 0.000 1.280 324 Y HN -0.250 nan 8.280 nan 0.000 0.516 325 K N 0.901 121.345 120.400 0.073 0.000 2.097 325 K HA -0.250 4.071 4.320 0.001 0.000 0.214 325 K C 1.577 178.072 176.600 -0.175 0.000 1.052 325 K CA 2.600 58.852 56.287 -0.059 0.000 0.932 325 K CB -0.167 32.304 32.500 -0.048 0.000 0.716 325 K HN 0.512 nan 8.250 nan 0.000 0.455 326 T N 0.622 114.988 114.554 -0.313 0.000 2.881 326 T HA -0.143 4.208 4.350 0.001 0.000 0.270 326 T C 2.027 176.500 174.700 -0.378 0.000 1.068 326 T CA 1.498 63.401 62.100 -0.328 0.000 1.131 326 T CB -0.309 68.385 68.868 -0.289 0.000 0.871 326 T HN 0.432 nan 8.240 nan 0.000 0.479 327 S N 1.451 116.827 115.700 -0.540 0.000 2.442 327 S HA -0.048 4.423 4.470 0.001 0.000 0.236 327 S C 1.991 176.508 174.600 -0.139 0.000 1.007 327 S CA 0.505 58.525 58.200 -0.299 0.000 0.965 327 S CB -0.841 62.239 63.200 -0.201 0.000 0.773 327 S HN 0.559 nan 8.310 nan 0.000 0.504 328 I N 2.089 122.585 120.570 -0.124 0.000 2.127 328 I HA -0.136 4.035 4.170 0.001 0.000 0.241 328 I C 2.993 179.076 176.117 -0.056 0.000 1.075 328 I CA 1.517 62.777 61.300 -0.067 0.000 1.334 328 I CB -0.615 37.354 38.000 -0.052 0.000 1.040 328 I HN 0.462 nan 8.210 nan 0.000 0.405 329 A N 0.250 123.031 122.820 -0.065 0.000 2.132 329 A HA 0.060 4.381 4.320 0.001 0.000 0.213 329 A C 1.928 179.486 177.584 -0.044 0.000 1.154 329 A CA 0.458 52.467 52.037 -0.047 0.000 0.753 329 A CB -0.230 18.745 19.000 -0.042 0.000 0.826 329 A HN 0.331 nan 8.150 nan 0.000 0.469 330 R N 0.593 121.059 120.500 -0.058 0.000 2.609 330 R HA 0.171 4.511 4.340 0.001 0.000 0.326 330 R C -0.544 175.738 176.300 -0.030 0.000 1.090 330 R CA 0.375 56.449 56.100 -0.044 0.000 1.072 330 R CB 0.307 30.575 30.300 -0.053 0.000 1.330 330 R HN 0.490 nan 8.270 nan 0.000 0.572 331 S N 0.010 115.695 115.700 -0.025 0.000 2.513 331 S HA 0.601 5.071 4.470 0.001 0.000 0.299 331 S C -2.504 172.093 174.600 -0.005 0.000 1.087 331 S CA -1.735 56.459 58.200 -0.009 0.000 1.012 331 S CB 2.121 65.317 63.200 -0.007 0.000 1.044 331 S HN -0.121 nan 8.310 nan 0.000 0.485 332 P HA 0.376 nan 4.420 nan 0.000 0.270 332 P C 0.290 177.592 177.300 0.004 0.000 1.223 332 P CA -0.607 62.495 63.100 0.003 0.000 0.785 332 P CB 0.525 32.230 31.700 0.007 0.000 0.923 333 R N -0.488 120.014 120.500 0.004 0.000 2.279 333 R HA 0.152 4.493 4.340 0.001 0.000 0.195 333 R C 0.526 176.830 176.300 0.007 0.000 0.905 333 R CA 0.407 56.510 56.100 0.005 0.000 1.044 333 R CB 0.162 30.463 30.300 0.002 0.000 1.056 333 R HN 0.555 nan 8.270 nan 0.000 0.535 334 Q N 0.353 120.158 119.800 0.008 0.000 2.256 334 Q HA 0.460 4.801 4.340 0.001 0.000 0.232 334 Q C -0.305 175.702 176.000 0.012 0.000 0.965 334 Q CA -0.335 55.473 55.803 0.009 0.000 0.908 334 Q CB 1.224 29.966 28.738 0.008 0.000 1.209 334 Q HN 0.065 nan 8.270 nan 0.000 0.489 335 A N 1.487 124.315 122.820 0.014 0.000 2.351 335 A HA 0.436 4.756 4.320 0.001 0.000 0.257 335 A C 0.019 177.613 177.584 0.017 0.000 1.087 335 A CA -0.501 51.547 52.037 0.017 0.000 0.798 335 A CB 0.189 19.200 19.000 0.018 0.000 1.033 335 A HN 0.660 nan 8.150 nan 0.000 0.488 336 L N 1.135 122.370 121.223 0.019 0.000 2.467 336 L HA 0.206 4.547 4.340 0.001 0.000 0.270 336 L C -0.281 176.600 176.870 0.019 0.000 1.205 336 L CA -0.390 54.461 54.840 0.018 0.000 0.828 336 L CB 0.596 42.668 42.059 0.021 0.000 1.101 336 L HN 0.391 nan 8.230 nan 0.000 0.479 337 V N 1.826 121.751 119.914 0.018 0.000 2.350 337 V HA 0.160 4.280 4.120 0.001 0.000 0.276 337 V C 0.304 176.411 176.094 0.021 0.000 1.028 337 V CA -0.381 61.930 62.300 0.018 0.000 0.860 337 V CB 1.333 33.165 31.823 0.016 0.000 0.990 337 V HN 0.785 nan 8.190 nan 0.000 0.453 338 S N 6.426 122.140 115.700 0.024 0.000 2.548 338 S HA 0.646 5.117 4.470 0.001 0.000 0.277 338 S C -0.123 174.493 174.600 0.027 0.000 1.315 338 S CA -0.270 57.946 58.200 0.027 0.000 1.050 338 S CB 0.454 63.672 63.200 0.030 0.000 0.918 338 S HN 0.702 nan 8.310 nan 0.000 0.497 339 I N 0.197 120.785 120.570 0.029 0.000 2.769 339 I HA 0.655 4.825 4.170 0.001 0.000 0.298 339 I C -2.578 173.560 176.117 0.035 0.000 1.128 339 I CA -2.606 58.712 61.300 0.029 0.000 1.031 339 I CB 1.613 39.628 38.000 0.025 0.000 1.235 339 I HN 0.353 nan 8.210 nan 0.000 0.423 340 P HA 0.180 nan 4.420 nan 0.000 0.269 340 P C -1.128 176.199 177.300 0.045 0.000 1.215 340 P CA -0.094 63.031 63.100 0.041 0.000 0.780 340 P CB 0.651 32.373 31.700 0.037 0.000 0.898 341 Q N 0.479 120.313 119.800 0.056 0.000 2.314 341 Q HA 0.390 4.731 4.340 0.001 0.000 0.258 341 Q C 0.466 176.500 176.000 0.057 0.000 0.954 341 Q CA -0.104 55.740 55.803 0.069 0.000 0.890 341 Q CB 0.842 29.643 28.738 0.106 0.000 1.210 341 Q HN 0.639 nan 8.270 nan 0.000 0.410 342 S N 1.061 116.794 115.700 0.054 0.000 2.811 342 S HA 0.379 4.850 4.470 0.001 0.000 0.311 342 S C 0.636 175.266 174.600 0.049 0.000 1.152 342 S CA -0.886 57.340 58.200 0.043 0.000 0.864 342 S CB 0.457 63.676 63.200 0.032 0.000 1.226 342 S HN 0.764 nan 8.310 nan 0.000 0.541 343 I N 1.284 121.877 120.570 0.038 0.000 2.423 343 I HA -0.152 4.019 4.170 0.001 0.000 0.254 343 I C 1.973 178.110 176.117 0.033 0.000 1.151 343 I CA 1.623 62.945 61.300 0.037 0.000 1.421 343 I CB -0.349 37.665 38.000 0.025 0.000 1.079 343 I HN 0.710 nan 8.210 nan 0.000 0.431 344 S N 0.561 116.276 115.700 0.026 0.000 2.382 344 S HA -0.184 4.287 4.470 0.001 0.000 0.228 344 S C 1.665 176.274 174.600 0.015 0.000 1.027 344 S CA 1.700 59.911 58.200 0.017 0.000 0.991 344 S CB -0.200 63.008 63.200 0.015 0.000 0.823 344 S HN 0.543 nan 8.310 nan 0.000 0.469 345 E N 0.236 120.451 120.200 0.025 0.000 2.340 345 E HA 0.034 4.385 4.350 0.001 0.000 0.194 345 E C 1.906 178.514 176.600 0.014 0.000 0.996 345 E CA 0.914 57.322 56.400 0.014 0.000 0.869 345 E CB -0.030 29.688 29.700 0.030 0.000 0.835 345 E HN 0.604 nan 8.360 nan 0.000 0.493 346 T N -1.937 112.667 114.554 0.084 0.000 3.105 346 T HA 0.123 4.473 4.350 0.001 0.000 0.253 346 T C 0.696 175.495 174.700 0.165 0.000 1.047 346 T CA 0.045 62.271 62.100 0.209 0.000 0.944 346 T CB -0.248 68.810 68.868 0.316 0.000 1.016 346 T HN 0.091 nan 8.240 nan 0.000 0.544 347 T N -1.953 112.635 114.554 0.056 0.000 2.926 347 T HA 0.830 5.181 4.350 0.001 0.000 0.289 347 T C -0.016 174.673 174.700 -0.018 0.000 1.054 347 T CA -0.514 61.605 62.100 0.031 0.000 1.015 347 T CB 1.962 70.844 68.868 0.023 0.000 1.167 347 T HN 0.528 nan 8.240 nan 0.000 0.526 348 G N 0.414 109.195 108.800 -0.031 0.000 2.495 348 G HA2 0.651 4.612 3.960 0.001 0.000 0.294 348 G HA3 0.651 4.612 3.960 0.001 0.000 0.294 348 G C -3.133 171.701 174.900 -0.110 0.000 1.397 348 G CA -1.100 43.967 45.100 -0.056 0.000 0.790 348 G HN 0.798 nan 8.290 nan 0.000 0.486 349 P HA 0.266 nan 4.420 nan 0.000 0.275 349 P C -1.126 175.829 177.300 -0.575 0.000 1.228 349 P CA -0.424 62.416 63.100 -0.434 0.000 0.786 349 P CB 1.274 32.590 31.700 -0.640 0.000 0.927 350 N N 1.861 120.228 118.700 -0.555 0.000 2.417 350 N HA 0.192 4.933 4.740 0.001 0.000 0.274 350 N C -0.658 174.562 175.510 -0.483 0.000 0.987 350 N CA -0.545 52.280 53.050 -0.376 0.000 0.912 350 N CB 0.306 38.689 38.487 -0.174 0.000 1.177 350 N HN 0.142 nan 8.380 nan 0.000 0.490 351 F N 1.427 121.397 119.950 0.032 0.000 2.663 351 F HA 0.228 4.756 4.527 0.001 0.000 0.299 351 F C 2.015 177.844 175.800 0.048 0.000 1.143 351 F CA -0.270 57.766 58.000 0.059 0.000 1.387 351 F CB 0.038 39.125 39.000 0.145 0.000 1.019 351 F HN 0.413 nan 8.300 nan 0.000 0.523 352 S N -0.788 114.892 115.700 -0.033 0.000 2.400 352 S HA -0.226 4.245 4.470 0.001 0.000 0.232 352 S C 1.190 175.579 174.600 -0.351 0.000 1.025 352 S CA 1.451 59.526 58.200 -0.208 0.000 0.993 352 S CB -0.490 62.489 63.200 -0.369 0.000 0.808 352 S HN 0.588 nan 8.310 nan 0.000 0.478 353 H N -0.455 118.694 119.070 0.132 0.000 2.519 353 H HA 0.375 4.932 4.556 0.001 0.000 0.289 353 H C -0.146 175.203 175.328 0.036 0.000 1.040 353 H CA -0.594 55.504 56.048 0.083 0.000 1.165 353 H CB 0.102 29.889 29.762 0.041 0.000 1.462 353 H HN 0.148 nan 8.280 nan 0.000 0.555 354 L N 1.266 122.510 121.223 0.035 0.000 2.397 354 L HA 0.334 4.675 4.340 0.001 0.000 0.271 354 L C 0.853 177.505 176.870 -0.364 0.000 1.148 354 L CA -0.175 54.535 54.840 -0.218 0.000 0.825 354 L CB 0.811 42.654 42.059 -0.360 0.000 1.117 354 L HN 0.176 nan 8.230 nan 0.000 0.456 355 G N 4.651 113.282 108.800 -0.281 0.000 2.530 355 G HA2 0.321 4.281 3.960 0.001 0.000 0.313 355 G HA3 0.321 4.281 3.960 0.001 0.000 0.313 355 G C -0.572 174.191 174.900 -0.229 0.000 0.971 355 G CA -0.364 44.645 45.100 -0.152 0.000 1.237 355 G HN 0.430 nan 8.290 nan 0.000 0.446 356 F N 1.461 121.442 119.950 0.052 0.000 2.418 356 F HA 0.456 4.984 4.527 0.001 0.000 0.341 356 F C 1.365 177.191 175.800 0.043 0.000 1.120 356 F CA -0.098 57.934 58.000 0.052 0.000 1.232 356 F CB 1.143 40.179 39.000 0.060 0.000 1.175 356 F HN 0.463 nan 8.300 nan 0.000 0.569 357 G N 0.465 109.397 108.800 0.219 0.000 2.539 357 G HA2 0.405 4.365 3.960 0.001 0.000 0.258 357 G HA3 0.405 4.365 3.960 0.001 0.000 0.258 357 G C 0.696 175.663 174.900 0.112 0.000 1.202 357 G CA -0.217 44.953 45.100 0.117 0.000 0.851 357 G HN 0.916 nan 8.290 nan 0.000 0.556 358 A N 0.138 122.935 122.820 -0.038 0.000 2.019 358 A HA -0.049 4.271 4.320 0.001 0.000 0.219 358 A C 1.492 179.016 177.584 -0.100 0.000 1.164 358 A CA 1.258 53.216 52.037 -0.132 0.000 0.644 358 A CB -0.288 18.511 19.000 -0.336 0.000 0.805 358 A HN 0.630 nan 8.150 nan 0.000 0.449 359 H N -0.914 118.240 119.070 0.140 0.000 2.486 359 H HA 0.148 4.705 4.556 0.001 0.000 0.284 359 H C 0.257 175.622 175.328 0.061 0.000 1.103 359 H CA -0.243 55.824 56.048 0.032 0.000 1.089 359 H CB 0.029 29.797 29.762 0.010 0.000 1.603 359 H HN 0.387 nan 8.280 nan 0.000 0.557 360 D N 0.359 120.940 120.400 0.301 0.000 2.182 360 D HA -0.150 4.490 4.640 0.001 0.000 0.201 360 D C 1.715 178.218 176.300 0.339 0.000 0.986 360 D CA 1.348 55.533 54.000 0.309 0.000 0.847 360 D CB -0.070 40.948 40.800 0.363 0.000 0.942 360 D HN 0.757 nan 8.370 nan 0.000 0.467 361 H N -2.381 116.839 119.070 0.252 0.000 2.529 361 H HA 0.263 4.819 4.556 0.001 0.000 0.277 361 H C -0.297 175.237 175.328 0.344 0.000 1.004 361 H CA -0.323 55.931 56.048 0.342 0.000 1.167 361 H CB 0.270 30.069 29.762 0.060 0.000 1.445 361 H HN -0.211 nan 8.280 nan 0.000 0.554 362 D N 1.105 121.358 120.400 -0.246 0.000 2.479 362 D HA 0.083 4.723 4.640 0.001 0.000 0.247 362 D C 0.534 176.838 176.300 0.007 0.000 1.119 362 D CA -0.562 53.350 54.000 -0.146 0.000 0.922 362 D CB 0.724 41.349 40.800 -0.290 0.000 1.014 362 D HN 0.204 nan 8.370 nan 0.000 0.510 363 L N 2.811 124.088 121.223 0.090 0.000 2.353 363 L HA -0.105 4.236 4.340 0.001 0.000 0.220 363 L C 1.998 178.958 176.870 0.150 0.000 1.133 363 L CA 0.720 55.615 54.840 0.093 0.000 0.798 363 L CB -0.336 41.802 42.059 0.131 0.000 0.922 363 L HN 0.427 nan 8.230 nan 0.000 0.445 364 L N -1.573 119.722 121.223 0.119 0.000 2.179 364 L HA -0.059 4.281 4.340 0.001 0.000 0.208 364 L C 1.948 178.841 176.870 0.038 0.000 1.096 364 L CA 1.589 56.491 54.840 0.102 0.000 0.779 364 L CB -0.246 41.851 42.059 0.062 0.000 0.922 364 L HN 0.195 nan 8.230 nan 0.000 0.443 365 L N -0.806 120.389 121.223 -0.047 0.000 2.672 365 L HA 0.121 4.462 4.340 0.001 0.000 0.236 365 L C 1.413 178.255 176.870 -0.046 0.000 1.092 365 L CA 0.123 54.885 54.840 -0.130 0.000 0.887 365 L CB -0.249 41.531 42.059 -0.465 0.000 1.168 365 L HN 0.330 nan 8.230 nan 0.000 0.502 366 N N 0.205 118.923 118.700 0.030 0.000 2.461 366 N HA -0.090 4.651 4.740 0.001 0.000 0.188 366 N C 0.207 175.793 175.510 0.127 0.000 1.134 366 N CA 0.165 53.272 53.050 0.094 0.000 0.878 366 N CB -0.015 38.540 38.487 0.115 0.000 0.972 366 N HN 0.185 nan 8.380 nan 0.000 0.456 372 L N 1.422 122.672 121.223 0.045 0.000 2.343 372 L HA 0.620 4.961 4.340 0.001 0.000 0.275 372 L C -1.804 175.100 176.870 0.057 0.000 1.056 372 L CA -1.994 52.877 54.840 0.051 0.000 0.804 372 L CB 0.987 43.062 42.059 0.028 0.000 1.203 372 L HN 0.291 nan 8.230 nan 0.000 0.440 373 P HA 0.264 nan 4.420 nan 0.000 0.272 373 P C -0.653 176.627 177.300 -0.033 0.000 1.230 373 P CA -0.138 62.987 63.100 0.042 0.000 0.788 373 P CB 0.533 32.269 31.700 0.059 0.000 0.949 374 I N 0.908 121.434 120.570 -0.073 0.000 2.353 374 I HA 0.644 4.815 4.170 0.001 0.000 0.293 374 I C 0.954 176.985 176.117 -0.144 0.000 0.992 374 I CA 0.582 61.832 61.300 -0.083 0.000 1.268 374 I CB 0.907 38.870 38.000 -0.062 0.000 1.387 374 I HN 0.594 nan 8.210 nan 0.000 0.478 375 G N 4.524 113.251 108.800 -0.122 0.000 2.369 375 G HA2 0.015 3.976 3.960 0.001 0.000 0.295 375 G HA3 0.015 3.976 3.960 0.001 0.000 0.295 375 G C -1.468 173.365 174.900 -0.112 0.000 1.298 375 G CA -0.993 44.017 45.100 -0.151 0.000 0.940 375 G HN 0.521 nan 8.290 nan 0.000 0.536 376 E N 0.652 120.781 120.200 -0.119 0.000 2.217 376 E HA 0.343 4.693 4.350 0.001 0.000 0.279 376 E C 0.266 176.838 176.600 -0.047 0.000 1.068 376 E CA -0.186 56.170 56.400 -0.074 0.000 0.882 376 E CB 0.855 30.505 29.700 -0.083 0.000 1.039 376 E HN 0.375 nan 8.360 nan 0.000 0.418 377 R N 3.422 123.915 120.500 -0.011 0.000 2.316 377 R HA 0.316 4.657 4.340 0.001 0.000 0.314 377 R C 0.131 176.471 176.300 0.066 0.000 1.069 377 R CA 0.087 56.201 56.100 0.023 0.000 0.959 377 R CB -0.081 30.235 30.300 0.025 0.000 0.987 377 R HN 0.521 nan 8.270 nan 0.000 0.446 378 I N -0.795 119.839 120.570 0.107 0.000 2.802 378 I HA 0.509 4.680 4.170 0.001 0.000 0.298 378 I C -0.773 175.470 176.117 0.210 0.000 1.176 378 I CA -1.227 60.182 61.300 0.183 0.000 1.025 378 I CB 1.969 40.141 38.000 0.287 0.000 1.243 378 I HN 0.386 nan 8.210 nan 0.000 0.424 379 I N 4.618 125.318 120.570 0.217 0.000 2.385 379 I HA 0.454 4.624 4.170 0.001 0.000 0.294 379 I C -0.596 175.710 176.117 0.314 0.000 0.988 379 I CA -1.047 60.393 61.300 0.232 0.000 1.265 379 I CB 1.981 40.075 38.000 0.156 0.000 1.388 379 I HN 0.327 nan 8.210 nan 0.000 0.480 380 V N 6.020 126.163 119.914 0.382 0.000 2.326 380 V HA 0.712 4.833 4.120 0.001 0.000 0.281 380 V C 0.089 176.431 176.094 0.413 0.000 1.015 380 V CA -0.301 62.277 62.300 0.464 0.000 0.823 380 V CB 1.040 33.199 31.823 0.559 0.000 1.009 380 V HN 0.854 nan 8.190 nan 0.000 0.436 381 A N 3.628 126.559 122.820 0.185 0.000 2.435 381 A HA 1.091 5.412 4.320 0.001 0.000 0.296 381 A C 0.098 177.485 177.584 -0.328 0.000 1.147 381 A CA -0.079 51.848 52.037 -0.183 0.000 0.775 381 A CB 2.229 21.179 19.000 -0.085 0.000 1.340 381 A HN 1.398 nan 8.150 nan 0.000 0.427 382 G N -0.423 107.979 108.800 -0.664 0.000 2.325 382 G HA2 0.529 4.490 3.960 0.001 0.000 0.295 382 G HA3 0.529 4.490 3.960 0.001 0.000 0.295 382 G C -1.621 173.144 174.900 -0.225 0.000 1.274 382 G CA -0.689 44.225 45.100 -0.309 0.000 0.857 382 G HN 0.747 nan 8.290 nan 0.000 0.499 383 R N -0.964 119.477 120.500 -0.097 0.000 2.725 383 R HA 0.637 4.978 4.340 0.001 0.000 0.277 383 R C -1.448 174.821 176.300 -0.053 0.000 0.987 383 R CA -0.624 55.347 56.100 -0.214 0.000 0.901 383 R CB 2.491 32.514 30.300 -0.462 0.000 1.207 383 R HN 0.412 nan 8.270 nan 0.000 0.463 384 V N 4.724 124.618 119.914 -0.034 0.000 2.347 384 V HA 0.380 4.500 4.120 0.001 0.000 0.280 384 V C 0.140 176.206 176.094 -0.047 0.000 1.021 384 V CA -0.566 61.732 62.300 -0.003 0.000 0.847 384 V CB 1.210 33.068 31.823 0.059 0.000 0.990 384 V HN 0.562 nan 8.190 nan 0.000 0.444 385 V N 1.589 121.475 119.914 -0.047 0.000 3.113 385 V HA 0.844 4.965 4.120 0.001 0.000 0.316 385 V C -0.498 175.599 176.094 0.005 0.000 1.125 385 V CA -0.813 61.469 62.300 -0.030 0.000 1.026 385 V CB 2.233 34.026 31.823 -0.050 0.000 1.080 385 V HN 0.764 nan 8.190 nan 0.000 0.444 386 D N 0.271 120.693 120.400 0.037 0.000 2.529 386 D HA 0.255 4.896 4.640 0.001 0.000 0.273 386 D C 0.743 177.045 176.300 0.003 0.000 1.197 386 D CA -0.373 53.665 54.000 0.064 0.000 1.070 386 D CB 1.104 41.991 40.800 0.145 0.000 1.134 386 D HN 0.614 nan 8.370 nan 0.000 0.590 387 Q N -1.446 118.315 119.800 -0.066 0.000 2.291 387 Q HA -0.121 4.219 4.340 0.001 0.000 0.205 387 Q C 0.929 176.762 176.000 -0.279 0.000 0.970 387 Q CA 1.091 56.763 55.803 -0.219 0.000 0.876 387 Q CB -0.233 28.309 28.738 -0.326 0.000 0.935 387 Q HN 0.513 nan 8.270 nan 0.000 0.455 388 Y N -1.022 119.264 120.300 -0.024 0.000 2.490 388 Y HA 0.166 4.717 4.550 0.002 0.000 0.281 388 Y C 1.548 177.431 175.900 -0.028 0.000 1.174 388 Y CA 0.519 58.603 58.100 -0.027 0.000 1.295 388 Y CB 0.501 38.944 38.460 -0.027 0.000 1.062 388 Y HN 0.162 nan 8.280 nan 0.000 0.522 389 G N 0.714 109.561 108.800 0.078 0.000 2.136 389 G HA2 -0.316 3.645 3.960 0.001 0.000 0.242 389 G HA3 -0.316 3.645 3.960 0.001 0.000 0.242 389 G C 0.245 175.168 174.900 0.038 0.000 0.989 389 G CA 0.119 45.240 45.100 0.034 0.000 0.682 389 G HN 0.337 nan 8.290 nan 0.000 0.522 390 K N 1.079 121.520 120.400 0.068 0.000 2.258 390 K HA 0.490 4.811 4.320 0.001 0.000 0.284 390 K C -2.287 174.324 176.600 0.018 0.000 1.051 390 K CA -1.944 54.367 56.287 0.041 0.000 0.923 390 K CB 1.335 33.869 32.500 0.057 0.000 1.046 390 K HN 0.036 nan 8.250 nan 0.000 0.474 391 P HA -0.020 nan 4.420 nan 0.000 0.269 391 P C -0.911 176.386 177.300 -0.006 0.000 1.209 391 P CA -0.368 62.707 63.100 -0.041 0.000 0.776 391 P CB 0.657 32.317 31.700 -0.067 0.000 0.876 392 V N 4.550 124.462 119.914 -0.004 0.000 2.275 392 V HA 0.289 4.410 4.120 0.001 0.000 0.272 392 V C -1.866 174.245 176.094 0.027 0.000 1.028 392 V CA -1.695 60.624 62.300 0.031 0.000 0.810 392 V CB 0.962 32.817 31.823 0.052 0.000 1.043 392 V HN 0.580 nan 8.190 nan 0.000 0.453 393 P HA 0.308 nan 4.420 nan 0.000 0.284 393 P C -0.220 177.104 177.300 0.041 0.000 1.258 393 P CA -0.359 62.759 63.100 0.029 0.000 0.824 393 P CB 0.681 32.396 31.700 0.025 0.000 1.038 394 N N -2.001 116.722 118.700 0.039 0.000 2.725 394 N HA -0.134 4.607 4.740 0.001 0.000 0.251 394 N C -0.385 175.176 175.510 0.085 0.000 1.031 394 N CA 0.850 53.928 53.050 0.046 0.000 0.720 394 N CB -1.537 36.968 38.487 0.031 0.000 0.930 394 N HN 0.457 nan 8.380 nan 0.000 0.543 395 T N 0.239 114.850 114.554 0.094 0.000 2.925 395 T HA 0.578 4.929 4.350 0.001 0.000 0.285 395 T C -0.560 174.236 174.700 0.159 0.000 1.021 395 T CA -0.677 61.508 62.100 0.142 0.000 1.042 395 T CB 1.152 70.090 68.868 0.116 0.000 1.037 395 T HN 0.197 nan 8.240 nan 0.000 0.481 396 L N 5.021 126.380 121.223 0.227 0.000 2.265 396 L HA 0.596 4.937 4.340 0.001 0.000 0.288 396 L C -1.018 175.926 176.870 0.125 0.000 1.058 396 L CA -0.106 54.836 54.840 0.170 0.000 0.809 396 L CB 0.595 42.721 42.059 0.111 0.000 1.179 396 L HN 0.355 nan 8.230 nan 0.000 0.429 397 V N 5.093 125.077 119.914 0.117 0.000 2.417 397 V HA 0.533 4.653 4.120 0.001 0.000 0.291 397 V C -0.247 175.959 176.094 0.187 0.000 1.024 397 V CA -0.701 61.687 62.300 0.147 0.000 0.861 397 V CB 1.434 33.321 31.823 0.105 0.000 0.985 397 V HN 0.760 nan 8.190 nan 0.000 0.436 398 E N 4.742 124.998 120.200 0.093 0.000 2.238 398 E HA 0.791 5.142 4.350 0.001 0.000 0.267 398 E C -0.818 175.679 176.600 -0.173 0.000 0.887 398 E CA -0.839 55.583 56.400 0.037 0.000 0.769 398 E CB 2.526 32.276 29.700 0.084 0.000 1.187 398 E HN 0.761 nan 8.360 nan 0.000 0.416 399 M N 0.472 119.880 119.600 -0.319 0.000 2.593 399 M HA 0.793 5.274 4.480 0.001 0.000 0.290 399 M C -1.846 174.428 176.300 -0.042 0.000 1.244 399 M CA -0.647 54.329 55.300 -0.540 0.000 0.857 399 M CB 1.486 33.263 32.600 -1.372 0.000 1.738 399 M HN 0.586 nan 8.290 nan 0.000 0.461 400 W N 0.585 121.757 121.300 -0.214 0.000 3.363 400 W HA 0.798 5.460 4.660 0.002 0.000 0.306 400 W C -2.033 174.542 176.519 0.093 0.000 1.253 400 W CA -0.394 56.913 57.345 -0.063 0.000 1.195 400 W CB 0.719 30.165 29.460 -0.024 0.000 1.366 400 W HN 1.195 nan 8.180 nan 0.000 0.551 401 Q N 1.824 121.742 119.800 0.197 0.000 2.804 401 Q HA 0.777 5.118 4.340 0.001 0.000 0.302 401 Q C -1.256 174.626 176.000 -0.196 0.000 0.885 401 Q CA -1.158 54.671 55.803 0.043 0.000 0.759 401 Q CB 1.333 30.053 28.738 -0.030 0.000 1.465 401 Q HN 0.965 nan 8.270 nan 0.000 0.432 402 A N 0.955 123.408 122.820 -0.612 0.000 2.249 402 A HA 0.594 4.914 4.320 0.001 0.000 0.281 402 A C -0.236 177.230 177.584 -0.198 0.000 1.127 402 A CA 0.030 51.648 52.037 -0.699 0.000 0.833 402 A CB -0.078 18.438 19.000 -0.806 0.000 1.140 402 A HN 0.811 nan 8.150 nan 0.000 0.502 403 N N -1.159 117.425 118.700 -0.194 0.000 2.476 403 N HA 0.424 5.165 4.740 0.001 0.000 0.287 403 N C 0.827 176.147 175.510 -0.316 0.000 1.262 403 N CA 0.129 52.961 53.050 -0.364 0.000 0.980 403 N CB 0.183 38.537 38.487 -0.221 0.000 1.163 403 N HN 0.625 nan 8.380 nan 0.000 0.592 404 A N -1.206 121.404 122.820 -0.350 0.000 2.084 404 A HA -0.007 4.314 4.320 0.001 0.000 0.221 404 A C 1.741 179.255 177.584 -0.117 0.000 1.161 404 A CA 1.796 53.692 52.037 -0.235 0.000 0.653 404 A CB -1.483 17.383 19.000 -0.223 0.000 0.802 404 A HN 0.829 nan 8.150 nan 0.000 0.457 405 G N -2.648 106.114 108.800 -0.064 0.000 3.088 405 G HA2 0.391 4.352 3.960 0.001 0.000 0.217 405 G HA3 0.391 4.352 3.960 0.001 0.000 0.217 405 G C 1.073 176.084 174.900 0.184 0.000 1.159 405 G CA 0.482 45.609 45.100 0.045 0.000 0.760 405 G HN 1.604 nan 8.290 nan 0.000 0.550 406 G N -0.347 108.523 108.800 0.118 0.000 2.141 406 G HA2 -0.251 3.710 3.960 0.001 0.000 0.242 406 G HA3 -0.251 3.710 3.960 0.001 0.000 0.242 406 G C 0.324 175.327 174.900 0.171 0.000 0.982 406 G CA 0.260 45.502 45.100 0.236 0.000 0.662 406 G HN 0.696 nan 8.290 nan 0.000 0.527 407 R N -0.007 120.545 120.500 0.087 0.000 2.294 407 R HA 0.675 5.016 4.340 0.001 0.000 0.319 407 R C -0.426 175.845 176.300 -0.048 0.000 0.984 407 R CA -0.845 55.309 56.100 0.091 0.000 0.861 407 R CB 0.192 30.538 30.300 0.076 0.000 1.104 407 R HN 0.157 nan 8.270 nan 0.000 0.451 408 Y N 2.216 122.511 120.300 -0.009 0.000 2.335 408 Y HA 0.354 4.904 4.550 0.001 0.000 0.323 408 Y C 0.828 176.748 175.900 0.034 0.000 1.224 408 Y CA -0.391 57.716 58.100 0.012 0.000 1.241 408 Y CB 1.250 39.694 38.460 -0.026 0.000 1.235 408 Y HN 0.406 nan 8.280 nan 0.000 0.492 409 R N 3.625 124.229 120.500 0.173 0.000 3.235 409 R HA 0.132 4.473 4.340 0.001 0.000 0.232 409 R C -1.324 175.053 176.300 0.128 0.000 1.475 409 R CA 0.021 56.163 56.100 0.070 0.000 1.405 409 R CB -0.511 29.733 30.300 -0.093 0.000 1.266 409 R HN 0.685 nan 8.270 nan 0.000 0.650 410 H N 2.195 121.295 119.070 0.050 0.000 2.954 410 H HA 0.112 4.669 4.556 0.001 0.000 0.361 410 H C 0.057 175.389 175.328 0.007 0.000 1.122 410 H CA -0.600 55.453 56.048 0.009 0.000 1.217 410 H CB 1.578 31.326 29.762 -0.023 0.000 1.776 410 H HN 0.412 nan 8.280 nan 0.000 0.533 411 K N 2.642 123.002 120.400 -0.066 0.000 2.089 411 K HA -0.194 4.127 4.320 0.001 0.000 0.210 411 K C 1.002 177.742 176.600 0.234 0.000 1.048 411 K CA 2.096 58.412 56.287 0.049 0.000 0.926 411 K CB -0.093 32.357 32.500 -0.083 0.000 0.714 411 K HN 0.480 nan 8.250 nan 0.000 0.448 412 N N 0.904 119.943 118.700 0.564 0.000 2.512 412 N HA -0.091 4.650 4.740 0.001 0.000 0.183 412 N C -0.188 175.372 175.510 0.084 0.000 1.073 412 N CA 0.119 53.292 53.050 0.205 0.000 0.911 412 N CB 0.016 38.536 38.487 0.054 0.000 0.964 412 N HN 0.201 nan 8.380 nan 0.000 0.447 413 D N 0.803 121.274 120.400 0.117 0.000 2.365 413 D HA 0.085 4.726 4.640 0.001 0.000 0.237 413 D C 0.217 176.581 176.300 0.106 0.000 1.190 413 D CA -0.171 53.878 54.000 0.082 0.000 0.867 413 D CB 0.509 41.375 40.800 0.109 0.000 1.050 413 D HN -0.047 nan 8.370 nan 0.000 0.491 414 R N 3.306 123.868 120.500 0.103 0.000 2.468 414 R HA 0.045 4.386 4.340 0.001 0.000 0.280 414 R C 0.051 176.433 176.300 0.136 0.000 0.963 414 R CA -0.704 55.453 56.100 0.095 0.000 1.083 414 R CB -1.178 29.165 30.300 0.071 0.000 1.200 414 R HN 0.435 nan 8.270 nan 0.000 0.541 415 Y N 2.830 123.147 120.300 0.028 0.000 2.788 415 Y HA -0.139 4.412 4.550 0.002 0.000 0.341 415 Y C 1.699 177.623 175.900 0.041 0.000 1.258 415 Y CA -0.360 57.762 58.100 0.036 0.000 1.503 415 Y CB 0.802 39.288 38.460 0.043 0.000 1.325 415 Y HN 0.108 nan 8.280 nan 0.000 0.614 416 L N 3.817 124.779 121.223 -0.435 0.000 2.465 416 L HA 0.209 4.550 4.340 0.001 0.000 0.224 416 L C 0.696 177.281 176.870 -0.475 0.000 1.145 416 L CA 0.939 55.555 54.840 -0.374 0.000 0.834 416 L CB -0.993 40.958 42.059 -0.180 0.000 0.944 416 L HN 0.667 nan 8.230 nan 0.000 0.451 417 A N 2.259 124.555 122.820 -0.873 0.000 2.425 417 A HA 0.515 4.836 4.320 0.001 0.000 0.249 417 A C -2.220 175.240 177.584 -0.206 0.000 1.084 417 A CA -1.113 50.660 52.037 -0.440 0.000 0.781 417 A CB -0.423 18.359 19.000 -0.364 0.000 1.019 417 A HN 0.281 nan 8.150 nan 0.000 0.490 418 P HA 0.339 nan 4.420 nan 0.000 0.279 418 P C -0.448 176.835 177.300 -0.028 0.000 1.252 418 P CA -0.376 62.690 63.100 -0.057 0.000 0.811 418 P CB 0.669 32.343 31.700 -0.042 0.000 1.035 419 L N 1.270 122.489 121.223 -0.006 0.000 2.452 419 L HA 0.168 4.509 4.340 0.001 0.000 0.267 419 L C 1.015 177.892 176.870 0.012 0.000 1.188 419 L CA 0.183 55.028 54.840 0.009 0.000 0.821 419 L CB 0.023 42.094 42.059 0.019 0.000 1.102 419 L HN 0.385 nan 8.230 nan 0.000 0.470 420 D N 3.353 123.767 120.400 0.022 0.000 2.392 420 D HA 0.193 4.834 4.640 0.001 0.000 0.228 420 D C -1.630 174.719 176.300 0.081 0.000 1.074 420 D CA -2.190 51.834 54.000 0.041 0.000 0.838 420 D CB 1.709 42.520 40.800 0.019 0.000 1.067 420 D HN 0.157 nan 8.370 nan 0.000 0.511 421 P HA -0.143 nan 4.420 nan 0.000 0.217 421 P C 0.062 177.538 177.300 0.292 0.000 1.148 421 P CA 1.098 64.303 63.100 0.176 0.000 0.828 421 P CB 0.274 32.046 31.700 0.120 0.000 0.783 422 N N -2.062 116.784 118.700 0.244 0.000 2.251 422 N HA 0.168 4.908 4.740 0.001 0.000 0.217 422 N C -0.523 175.196 175.510 0.348 0.000 1.124 422 N CA -0.243 52.996 53.050 0.315 0.000 0.843 422 N CB -0.093 38.506 38.487 0.187 0.000 1.024 422 N HN 0.090 nan 8.380 nan 0.000 0.501 423 F N -0.694 119.221 119.950 -0.059 0.000 2.547 423 F HA 0.596 5.124 4.527 0.001 0.000 0.316 423 F C 0.884 176.210 175.800 -0.790 0.000 1.121 423 F CA -0.936 56.908 58.000 -0.259 0.000 0.911 423 F CB 1.504 40.405 39.000 -0.166 0.000 1.179 423 F HN -0.088 nan 8.300 nan 0.000 0.443 424 G N 1.713 109.697 108.800 -1.360 0.000 2.662 424 G HA2 0.376 4.336 3.960 0.001 0.000 0.207 424 G HA3 0.376 4.336 3.960 0.001 0.000 0.207 424 G C 0.888 175.237 174.900 -0.919 0.000 1.154 424 G CA 0.217 44.604 45.100 -1.188 0.000 0.837 424 G HN 1.743 nan 8.290 nan 0.000 0.580 425 G N -1.050 107.028 108.800 -1.202 0.000 2.164 425 G HA2 -0.032 3.929 3.960 0.001 0.000 0.212 425 G HA3 -0.032 3.929 3.960 0.001 0.000 0.212 425 G C -0.247 174.526 174.900 -0.212 0.000 1.031 425 G CA 0.010 44.681 45.100 -0.715 0.000 0.730 425 G HN 1.010 nan 8.290 nan 0.000 0.501 426 V N -0.546 119.256 119.914 -0.187 0.000 2.735 426 V HA 0.988 5.109 4.120 0.001 0.000 0.310 426 V C 0.642 176.706 176.094 -0.049 0.000 1.061 426 V CA 0.007 62.275 62.300 -0.053 0.000 0.913 426 V CB 1.944 33.754 31.823 -0.023 0.000 1.005 426 V HN 1.219 nan 8.190 nan 0.000 0.428 427 G N 3.125 111.891 108.800 -0.057 0.000 2.692 427 G HA2 0.843 4.804 3.960 0.001 0.000 0.291 427 G HA3 0.843 4.804 3.960 0.001 0.000 0.291 427 G C -1.427 173.566 174.900 0.155 0.000 1.423 427 G CA -0.955 44.171 45.100 0.044 0.000 0.843 427 G HN 0.943 nan 8.290 nan 0.000 0.486 428 R N -1.655 119.121 120.500 0.460 0.000 2.629 428 R HA 0.757 5.097 4.340 0.001 0.000 0.266 428 R C -1.702 174.819 176.300 0.370 0.000 1.051 428 R CA -0.846 55.514 56.100 0.432 0.000 0.895 428 R CB 1.428 31.916 30.300 0.312 0.000 1.246 428 R HN 1.027 nan 8.270 nan 0.000 0.459 429 C N 3.044 122.424 119.300 0.133 0.000 3.006 429 C HA 0.588 5.049 4.460 0.001 0.000 0.359 429 C C -1.525 173.309 174.990 -0.261 0.000 1.103 429 C CA -0.732 58.146 59.018 -0.234 0.000 1.286 429 C CB 1.585 29.049 27.740 -0.460 0.000 1.694 429 C HN 0.929 nan 8.230 nan 0.000 0.511 430 L N 5.480 126.423 121.223 -0.466 0.000 2.289 430 L HA 0.661 5.001 4.340 0.001 0.000 0.285 430 L C 0.969 177.759 176.870 -0.134 0.000 1.049 430 L CA 0.603 55.280 54.840 -0.271 0.000 0.804 430 L CB 1.802 43.628 42.059 -0.388 0.000 1.195 430 L HN 0.940 nan 8.230 nan 0.000 0.428 431 T N 0.441 114.987 114.554 -0.014 0.000 2.900 431 T HA 0.282 4.633 4.350 0.001 0.000 0.307 431 T C 0.076 174.785 174.700 0.015 0.000 1.065 431 T CA -0.558 61.565 62.100 0.038 0.000 1.105 431 T CB 0.493 69.409 68.868 0.081 0.000 0.979 431 T HN 0.701 nan 8.240 nan 0.000 0.544 432 D N 1.204 121.628 120.400 0.039 0.000 2.440 432 D HA 0.216 4.856 4.640 0.001 0.000 0.269 432 D C 1.395 177.724 176.300 0.049 0.000 1.249 432 D CA -0.716 53.308 54.000 0.040 0.000 1.055 432 D CB -0.142 40.693 40.800 0.057 0.000 1.104 432 D HN 0.403 nan 8.370 nan 0.000 0.561 433 S N -1.021 114.710 115.700 0.051 0.000 2.387 433 S HA -0.167 4.303 4.470 0.001 0.000 0.230 433 S C 1.080 175.708 174.600 0.048 0.000 1.035 433 S CA 1.345 59.572 58.200 0.045 0.000 1.014 433 S CB -0.324 62.903 63.200 0.045 0.000 0.836 433 S HN 0.528 nan 8.310 nan 0.000 0.466 434 D N 0.012 120.465 120.400 0.088 0.000 2.328 434 D HA 0.207 4.848 4.640 0.001 0.000 0.221 434 D C 1.248 177.467 176.300 -0.136 0.000 1.072 434 D CA 0.541 54.581 54.000 0.065 0.000 0.850 434 D CB 0.283 41.256 40.800 0.288 0.000 0.922 434 D HN 0.502 nan 8.370 nan 0.000 0.516 435 G N 1.040 109.792 108.800 -0.081 0.000 2.143 435 G HA2 -0.296 3.665 3.960 0.001 0.000 0.248 435 G HA3 -0.296 3.665 3.960 0.001 0.000 0.248 435 G C -0.101 174.676 174.900 -0.205 0.000 0.991 435 G CA -0.092 44.927 45.100 -0.135 0.000 0.689 435 G HN 0.276 nan 8.290 nan 0.000 0.522 436 Y N -0.068 120.245 120.300 0.022 0.000 2.301 436 Y HA 0.613 5.164 4.550 0.001 0.000 0.325 436 Y C 0.634 176.541 175.900 0.013 0.000 1.203 436 Y CA -0.414 57.672 58.100 -0.024 0.000 1.255 436 Y CB 0.853 39.270 38.460 -0.071 0.000 1.232 436 Y HN 0.449 nan 8.280 nan 0.000 0.501 437 Y N -1.000 119.372 120.300 0.120 0.000 2.609 437 Y HA 0.846 5.396 4.550 0.001 0.000 0.342 437 Y C -1.037 174.838 175.900 -0.042 0.000 1.058 437 Y CA -1.551 56.527 58.100 -0.037 0.000 1.055 437 Y CB 1.782 40.219 38.460 -0.039 0.000 1.292 437 Y HN 0.490 nan 8.280 nan 0.000 0.476 438 S N 1.015 116.668 115.700 -0.080 0.000 2.556 438 S HA 0.748 5.218 4.470 0.001 0.000 0.280 438 S C -2.039 172.467 174.600 -0.157 0.000 1.141 438 S CA -0.748 57.417 58.200 -0.058 0.000 0.883 438 S CB 0.809 63.987 63.200 -0.036 0.000 1.103 438 S HN 0.653 nan 8.310 nan 0.000 0.453 439 F N 1.046 121.219 119.950 0.372 0.000 2.593 439 F HA 0.739 5.266 4.527 0.001 0.000 0.320 439 F C 0.358 176.299 175.800 0.235 0.000 1.060 439 F CA -0.745 57.441 58.000 0.310 0.000 0.940 439 F CB 2.135 41.301 39.000 0.276 0.000 1.268 439 F HN 0.763 nan 8.300 nan 0.000 0.475 440 R N 1.215 121.941 120.500 0.377 0.000 2.513 440 R HA 0.707 5.048 4.340 0.001 0.000 0.301 440 R C -1.086 175.348 176.300 0.224 0.000 0.968 440 R CA -0.007 56.237 56.100 0.240 0.000 0.872 440 R CB 1.982 32.373 30.300 0.150 0.000 1.177 440 R HN 0.901 nan 8.270 nan 0.000 0.444 441 T N 2.814 117.492 114.554 0.207 0.000 2.630 441 T HA 0.478 4.829 4.350 0.001 0.000 0.300 441 T C -1.540 173.226 174.700 0.110 0.000 1.261 441 T CA -0.523 61.699 62.100 0.204 0.000 1.060 441 T CB 0.642 69.643 68.868 0.223 0.000 1.670 441 T HN 0.506 nan 8.240 nan 0.000 0.473 442 I N 0.078 120.658 120.570 0.018 0.000 2.603 442 I HA 0.700 4.871 4.170 0.001 0.000 0.300 442 I C -0.273 175.741 176.117 -0.172 0.000 1.017 442 I CA -1.024 60.195 61.300 -0.134 0.000 1.098 442 I CB 1.380 39.206 38.000 -0.290 0.000 1.279 442 I HN 0.586 nan 8.210 nan 0.000 0.437 443 K N 5.378 125.652 120.400 -0.210 0.000 2.379 443 K HA 0.363 4.684 4.320 0.001 0.000 0.284 443 K C -2.292 174.095 176.600 -0.354 0.000 1.044 443 K CA -1.416 54.655 56.287 -0.359 0.000 0.974 443 K CB 0.478 32.684 32.500 -0.490 0.000 0.962 443 K HN 0.519 nan 8.250 nan 0.000 0.474 444 P HA 0.110 nan 4.420 nan 0.000 0.274 444 P C -0.361 176.796 177.300 -0.237 0.000 1.231 444 P CA -0.396 62.544 63.100 -0.268 0.000 0.790 444 P CB 1.065 32.626 31.700 -0.233 0.000 0.951 445 G N 1.524 110.241 108.800 -0.139 0.000 2.462 445 G HA2 0.567 4.528 3.960 0.001 0.000 0.319 445 G HA3 0.567 4.528 3.960 0.001 0.000 0.319 445 G C -2.630 172.295 174.900 0.041 0.000 1.171 445 G CA -1.587 43.483 45.100 -0.050 0.000 0.920 445 G HN 0.321 nan 8.290 nan 0.000 0.499 446 P HA 0.326 nan 4.420 nan 0.000 0.273 446 P C -1.332 176.121 177.300 0.254 0.000 1.250 446 P CA -0.085 63.062 63.100 0.078 0.000 0.793 446 P CB 0.489 32.276 31.700 0.145 0.000 1.011 447 Y N -4.119 116.317 120.300 0.227 0.000 2.592 447 Y HA 0.662 5.213 4.550 0.002 0.000 0.334 447 Y C -3.182 172.536 175.900 -0.303 0.000 1.136 447 Y CA -3.354 54.695 58.100 -0.085 0.000 1.042 447 Y CB 0.136 38.487 38.460 -0.181 0.000 1.325 447 Y HN 0.138 nan 8.280 nan 0.000 0.457 448 P HA 0.232 nan 4.420 nan 0.000 0.281 448 P C -1.081 176.146 177.300 -0.122 0.000 1.249 448 P CA 0.121 62.644 63.100 -0.962 0.000 0.810 448 P CB 0.962 31.888 31.700 -1.289 0.000 1.008 449 W N 1.061 122.169 121.300 -0.319 0.000 3.083 449 W HA 0.465 5.126 4.660 0.001 0.000 0.333 449 W C -1.134 175.319 176.519 -0.110 0.000 1.217 449 W CA -1.233 56.050 57.345 -0.103 0.000 1.170 449 W CB 0.581 30.063 29.460 0.037 0.000 1.437 449 W HN 0.189 nan 8.180 nan 0.000 0.557 450 R N 2.750 123.220 120.500 -0.049 0.000 2.419 450 R HA 0.158 4.499 4.340 0.001 0.000 0.305 450 R C -0.220 175.870 176.300 -0.350 0.000 1.242 450 R CA 0.104 56.084 56.100 -0.200 0.000 1.105 450 R CB 0.305 30.561 30.300 -0.074 0.000 1.116 450 R HN 0.547 nan 8.270 nan 0.000 0.523 451 N N 0.963 119.277 118.700 -0.642 0.000 2.927 451 N HA 0.160 4.901 4.740 0.001 0.000 0.156 451 N C 0.400 175.673 175.510 -0.394 0.000 1.474 451 N CA 0.197 52.853 53.050 -0.656 0.000 1.124 451 N CB 0.278 37.939 38.487 -1.376 0.000 1.132 451 N HN 0.370 nan 8.380 nan 0.000 0.444 452 G N -0.263 108.301 108.800 -0.393 0.000 2.580 452 G HA2 0.331 4.292 3.960 0.001 0.000 0.278 452 G HA3 0.331 4.292 3.960 0.001 0.000 0.278 452 G C -1.795 172.981 174.900 -0.207 0.000 1.212 452 G CA -0.780 44.192 45.100 -0.214 0.000 0.939 452 G HN 0.325 nan 8.290 nan 0.000 0.513 453 P HA -0.048 nan 4.420 nan 0.000 0.221 453 P C 0.591 177.848 177.300 -0.072 0.000 1.145 453 P CA 1.106 64.153 63.100 -0.088 0.000 0.795 453 P CB 0.350 32.024 31.700 -0.044 0.000 0.775 454 N N -0.432 118.238 118.700 -0.050 0.000 2.646 454 N HA 0.068 4.809 4.740 0.001 0.000 0.296 454 N C -1.386 174.180 175.510 0.093 0.000 1.886 454 N CA -0.172 52.911 53.050 0.057 0.000 0.855 454 N CB -0.198 38.380 38.487 0.151 0.000 1.336 454 N HN -0.235 nan 8.380 nan 0.000 0.496 455 D N 0.202 120.519 120.400 -0.140 0.000 2.177 455 D HA 0.319 4.960 4.640 0.001 0.000 0.247 455 D C -0.557 175.687 176.300 -0.093 0.000 1.063 455 D CA 0.215 54.161 54.000 -0.090 0.000 0.867 455 D CB 0.731 41.298 40.800 -0.388 0.000 1.168 455 D HN 0.205 nan 8.370 nan 0.000 0.445 456 W N 1.888 123.297 121.300 0.181 0.000 2.683 456 W HA 0.322 4.983 4.660 0.001 0.000 0.329 456 W C 0.272 176.860 176.519 0.114 0.000 1.037 456 W CA -0.914 56.530 57.345 0.165 0.000 1.232 456 W CB 1.109 30.593 29.460 0.040 0.000 1.390 456 W HN -0.122 nan 8.180 nan 0.000 0.465 457 R N 3.079 123.609 120.500 0.051 0.000 2.438 457 R HA 0.294 4.634 4.340 0.001 0.000 0.287 457 R C -2.239 174.025 176.300 -0.060 0.000 1.077 457 R CA -2.214 53.748 56.100 -0.229 0.000 1.034 457 R CB -0.147 29.724 30.300 -0.716 0.000 0.993 457 R HN 0.119 nan 8.270 nan 0.000 0.459 458 P HA 0.060 nan 4.420 nan 0.000 0.272 458 P C -0.643 176.780 177.300 0.206 0.000 1.230 458 P CA -0.333 62.830 63.100 0.105 0.000 0.788 458 P CB 0.489 32.240 31.700 0.084 0.000 0.949 459 A N 2.716 125.614 122.820 0.130 0.000 2.546 459 A HA 0.325 4.646 4.320 0.001 0.000 0.243 459 A C 0.403 178.107 177.584 0.201 0.000 1.063 459 A CA 0.554 52.619 52.037 0.045 0.000 0.757 459 A CB -0.743 18.225 19.000 -0.054 0.000 0.991 459 A HN 0.808 nan 8.150 nan 0.000 0.503 460 H N -0.372 118.721 119.070 0.037 0.000 3.014 460 H HA 0.618 5.174 4.556 0.001 0.000 0.337 460 H C -1.858 173.340 175.328 -0.218 0.000 1.320 460 H CA -1.120 54.796 56.048 -0.220 0.000 1.128 460 H CB 0.928 30.307 29.762 -0.637 0.000 1.862 460 H HN 0.450 nan 8.280 nan 0.000 0.536 461 I N 2.315 122.715 120.570 -0.283 0.000 2.406 461 I HA 0.184 4.354 4.170 0.001 0.000 0.290 461 I C 0.012 175.922 176.117 -0.346 0.000 0.999 461 I CA -0.693 60.465 61.300 -0.236 0.000 1.124 461 I CB 1.583 39.526 38.000 -0.095 0.000 1.289 461 I HN 0.410 nan 8.210 nan 0.000 0.441 462 H N 5.929 124.695 119.070 -0.507 0.000 2.722 462 H HA 0.311 4.868 4.556 0.002 0.000 0.328 462 H C -1.099 173.792 175.328 -0.729 0.000 1.067 462 H CA 0.353 55.876 56.048 -0.875 0.000 1.447 462 H CB 1.083 29.598 29.762 -2.079 0.000 1.469 462 H HN 0.313 nan 8.280 nan 0.000 0.544 463 F N 0.269 119.965 119.950 -0.424 0.000 2.563 463 F HA 0.460 4.988 4.527 0.002 0.000 0.316 463 F C 0.534 176.337 175.800 0.005 0.000 1.076 463 F CA -0.563 57.334 58.000 -0.171 0.000 0.921 463 F CB 2.446 41.409 39.000 -0.062 0.000 1.209 463 F HN 0.548 nan 8.300 nan 0.000 0.462 464 G N 3.099 112.050 108.800 0.252 0.000 2.643 464 G HA2 0.686 4.647 3.960 0.001 0.000 0.305 464 G HA3 0.686 4.647 3.960 0.001 0.000 0.305 464 G C -1.975 173.049 174.900 0.206 0.000 1.387 464 G CA -0.534 44.718 45.100 0.253 0.000 0.982 464 G HN 0.355 nan 8.290 nan 0.000 0.501 465 I N 1.509 122.187 120.570 0.180 0.000 2.499 465 I HA 0.310 4.481 4.170 0.001 0.000 0.288 465 I C 1.207 177.403 176.117 0.133 0.000 1.048 465 I CA -0.743 60.649 61.300 0.152 0.000 1.062 465 I CB 1.894 39.977 38.000 0.137 0.000 1.238 465 I HN 0.549 nan 8.210 nan 0.000 0.426 466 S N 4.118 119.910 115.700 0.152 0.000 2.329 466 S HA 0.391 4.862 4.470 0.001 0.000 0.215 466 S C 1.163 175.831 174.600 0.114 0.000 1.031 466 S CA 0.526 58.833 58.200 0.178 0.000 0.985 466 S CB -0.912 62.489 63.200 0.335 0.000 0.917 466 S HN 1.597 nan 8.310 nan 0.000 0.441 467 G N 1.600 110.467 108.800 0.112 0.000 2.782 467 G HA2 -0.119 3.842 3.960 0.001 0.000 0.228 467 G HA3 -0.119 3.842 3.960 0.001 0.000 0.228 467 G C -2.236 172.699 174.900 0.059 0.000 1.372 467 G CA -0.298 44.847 45.100 0.075 0.000 0.862 467 G HN 0.378 nan 8.290 nan 0.000 0.547 468 P HA 0.131 nan 4.420 nan 0.000 0.226 468 P C 0.902 178.199 177.300 -0.005 0.000 1.153 468 P CA 1.937 65.081 63.100 0.073 0.000 0.777 468 P CB 0.087 31.920 31.700 0.222 0.000 0.794 469 S N -1.775 113.840 115.700 -0.141 0.000 2.688 469 S HA 0.320 4.791 4.470 0.001 0.000 0.275 469 S C 0.779 175.272 174.600 -0.179 0.000 1.175 469 S CA -0.753 57.333 58.200 -0.190 0.000 0.818 469 S CB 0.180 63.167 63.200 -0.355 0.000 1.157 469 S HN -0.011 nan 8.310 nan 0.000 0.482 470 I N -1.207 119.284 120.570 -0.131 0.000 3.001 470 I HA 0.276 4.447 4.170 0.001 0.000 0.268 470 I C 2.012 178.054 176.117 -0.125 0.000 1.267 470 I CA 1.013 62.263 61.300 -0.083 0.000 1.472 470 I CB -0.562 37.416 38.000 -0.037 0.000 1.089 470 I HN 0.655 nan 8.210 nan 0.000 0.468 471 A N 1.734 124.409 122.820 -0.241 0.000 2.014 471 A HA -0.096 4.224 4.320 0.001 0.000 0.218 471 A C 2.392 179.819 177.584 -0.262 0.000 1.163 471 A CA 1.839 53.718 52.037 -0.264 0.000 0.652 471 A CB -0.956 17.825 19.000 -0.365 0.000 0.808 471 A HN 0.622 nan 8.150 nan 0.000 0.449 472 T N -2.670 111.690 114.554 -0.323 0.000 3.044 472 T HA 0.163 4.513 4.350 0.001 0.000 0.250 472 T C 0.782 175.449 174.700 -0.055 0.000 1.081 472 T CA 0.384 62.380 62.100 -0.174 0.000 1.040 472 T CB -0.335 68.425 68.868 -0.180 0.000 0.962 472 T HN 0.304 nan 8.240 nan 0.000 0.506 473 K N 1.748 122.120 120.400 -0.047 0.000 2.489 473 K HA 0.385 4.706 4.320 0.001 0.000 0.278 473 K C -0.768 175.853 176.600 0.036 0.000 1.000 473 K CA -0.361 55.938 56.287 0.020 0.000 1.012 473 K CB 0.122 32.641 32.500 0.031 0.000 0.903 473 K HN 0.368 nan 8.250 nan 0.000 0.485 474 L N 4.603 125.871 121.223 0.074 0.000 2.465 474 L HA 0.582 4.923 4.340 0.001 0.000 0.257 474 L C -1.644 175.302 176.870 0.128 0.000 0.988 474 L CA -0.604 54.288 54.840 0.088 0.000 0.827 474 L CB 1.716 43.834 42.059 0.098 0.000 1.397 474 L HN 0.784 nan 8.230 nan 0.000 0.410 475 I N 2.866 123.514 120.570 0.130 0.000 2.433 475 I HA 0.613 4.783 4.170 0.001 0.000 0.292 475 I C -0.269 175.930 176.117 0.136 0.000 1.001 475 I CA -0.252 61.148 61.300 0.166 0.000 1.119 475 I CB 2.025 40.149 38.000 0.206 0.000 1.289 475 I HN 0.703 nan 8.210 nan 0.000 0.438 476 T N 4.626 119.254 114.554 0.124 0.000 2.645 476 T HA 0.488 4.839 4.350 0.001 0.000 0.300 476 T C -1.772 172.883 174.700 -0.075 0.000 1.210 476 T CA -0.465 61.669 62.100 0.057 0.000 1.034 476 T CB 1.947 70.880 68.868 0.109 0.000 1.537 476 T HN 0.611 nan 8.240 nan 0.000 0.492 477 Q N 0.905 120.572 119.800 -0.222 0.000 2.359 477 Q HA 0.603 4.944 4.340 0.001 0.000 0.274 477 Q C -1.413 174.135 176.000 -0.754 0.000 1.074 477 Q CA -0.728 54.734 55.803 -0.568 0.000 0.810 477 Q CB 3.055 31.276 28.738 -0.863 0.000 1.342 477 Q HN 0.616 nan 8.270 nan 0.000 0.427 478 L N 2.092 122.739 121.223 -0.961 0.000 2.309 478 L HA 0.559 4.899 4.340 0.001 0.000 0.282 478 L C -1.625 174.548 176.870 -1.162 0.000 1.036 478 L CA -0.491 53.571 54.840 -1.298 0.000 0.806 478 L CB 0.627 41.791 42.059 -1.493 0.000 1.220 478 L HN 0.619 nan 8.230 nan 0.000 0.429 479 Y N 3.075 123.005 120.300 -0.617 0.000 2.587 479 Y HA 0.539 5.090 4.550 0.002 0.000 0.337 479 Y C -0.738 174.816 175.900 -0.577 0.000 1.065 479 Y CA -0.581 57.276 58.100 -0.405 0.000 1.126 479 Y CB 1.571 39.913 38.460 -0.196 0.000 1.279 479 Y HN 0.336 nan 8.280 nan 0.000 0.489 480 F N 0.218 120.147 119.950 -0.035 0.000 2.436 480 F HA 0.281 4.808 4.527 0.001 0.000 0.340 480 F C 0.345 176.148 175.800 0.005 0.000 1.113 480 F CA -1.336 56.584 58.000 -0.133 0.000 1.022 480 F CB 1.265 40.080 39.000 -0.309 0.000 1.128 480 F HN 0.438 nan 8.300 nan 0.000 0.466 481 E N 1.858 122.201 120.200 0.238 0.000 2.652 481 E HA 0.211 4.561 4.350 0.001 0.000 0.255 481 E C 1.213 177.915 176.600 0.170 0.000 0.952 481 E CA 1.139 57.661 56.400 0.204 0.000 0.947 481 E CB 0.100 29.957 29.700 0.261 0.000 0.912 481 E HN 0.942 nan 8.360 nan 0.000 0.489 482 G N 4.077 112.939 108.800 0.103 0.000 2.184 482 G HA2 -0.303 3.658 3.960 0.001 0.000 0.264 482 G HA3 -0.303 3.658 3.960 0.001 0.000 0.264 482 G C 0.060 174.988 174.900 0.047 0.000 0.975 482 G CA 0.192 45.332 45.100 0.067 0.000 0.642 482 G HN 0.748 nan 8.290 nan 0.000 0.536 483 D N 1.325 121.761 120.400 0.059 0.000 2.412 483 D HA 0.261 4.902 4.640 0.001 0.000 0.257 483 D C -0.017 176.282 176.300 -0.001 0.000 1.217 483 D CA -1.163 52.858 54.000 0.035 0.000 0.897 483 D CB 1.216 42.059 40.800 0.072 0.000 1.132 483 D HN 0.222 nan 8.370 nan 0.000 0.493 484 P HA -0.070 nan 4.420 nan 0.000 0.230 484 P C 1.571 178.848 177.300 -0.037 0.000 1.158 484 P CA 0.545 63.627 63.100 -0.029 0.000 0.769 484 P CB 0.317 31.996 31.700 -0.034 0.000 0.807 485 L N -1.236 119.967 121.223 -0.033 0.000 2.240 485 L HA -0.025 4.315 4.340 0.001 0.000 0.211 485 L C 2.561 179.396 176.870 -0.059 0.000 1.106 485 L CA 0.488 55.312 54.840 -0.026 0.000 0.793 485 L CB -0.699 41.363 42.059 0.005 0.000 0.927 485 L HN -0.152 nan 8.230 nan 0.000 0.446 486 I N 0.782 121.293 120.570 -0.098 0.000 2.091 486 I HA -0.286 3.885 4.170 0.001 0.000 0.240 486 I C -0.362 175.647 176.117 -0.179 0.000 1.046 486 I CA 1.828 63.006 61.300 -0.204 0.000 1.306 486 I CB -1.555 36.314 38.000 -0.218 0.000 1.018 486 I HN 0.256 nan 8.210 nan 0.000 0.404 487 P HA -0.095 nan 4.420 nan 0.000 0.226 487 P C 1.324 178.587 177.300 -0.061 0.000 1.153 487 P CA 1.432 64.480 63.100 -0.088 0.000 0.777 487 P CB -0.073 31.591 31.700 -0.060 0.000 0.794 488 M N -2.466 117.108 119.600 -0.044 0.000 2.428 488 M HA 0.114 4.595 4.480 0.001 0.000 0.239 488 M C 0.593 176.902 176.300 0.015 0.000 1.121 488 M CA -0.090 55.206 55.300 -0.007 0.000 1.019 488 M CB -0.083 32.526 32.600 0.015 0.000 1.485 488 M HN -0.121 nan 8.290 nan 0.000 0.484 489 C N 3.462 122.751 119.300 -0.019 0.000 2.394 489 C HA 0.295 4.755 4.460 0.001 0.000 0.362 489 C C -1.148 173.846 174.990 0.006 0.000 1.268 489 C CA -1.553 57.474 59.018 0.015 0.000 1.828 489 C CB 0.490 28.191 27.740 -0.064 0.000 2.442 489 C HN 0.248 nan 8.230 nan 0.000 0.549 490 P HA -0.068 nan 4.420 nan 0.000 0.220 490 P C 1.347 178.662 177.300 0.024 0.000 1.148 490 P CA 1.461 64.620 63.100 0.097 0.000 0.803 490 P CB 0.037 31.844 31.700 0.178 0.000 0.782 491 I N -1.523 118.992 120.570 -0.091 0.000 2.406 491 I HA -0.142 4.028 4.170 0.001 0.000 0.249 491 I C 2.114 178.119 176.117 -0.187 0.000 1.122 491 I CA 0.992 62.117 61.300 -0.291 0.000 1.431 491 I CB -0.432 37.233 38.000 -0.557 0.000 1.087 491 I HN -0.178 nan 8.210 nan 0.000 0.424 492 V N 0.962 120.756 119.914 -0.200 0.000 2.358 492 V HA -0.241 3.880 4.120 0.001 0.000 0.246 492 V C 2.148 178.147 176.094 -0.159 0.000 1.047 492 V CA 1.710 63.864 62.300 -0.244 0.000 1.035 492 V CB -0.578 31.006 31.823 -0.400 0.000 0.658 492 V HN 0.364 nan 8.190 nan 0.000 0.452 493 K N 0.885 121.218 120.400 -0.111 0.000 2.515 493 K HA -0.078 4.242 4.320 0.001 0.000 0.196 493 K C 2.178 178.754 176.600 -0.040 0.000 1.038 493 K CA 1.119 57.364 56.287 -0.070 0.000 0.967 493 K CB -0.220 32.256 32.500 -0.041 0.000 0.780 493 K HN 0.662 nan 8.250 nan 0.000 0.483 494 S N 0.936 116.616 115.700 -0.034 0.000 2.419 494 S HA -0.122 4.349 4.470 0.001 0.000 0.235 494 S C 0.936 175.525 174.600 -0.018 0.000 1.019 494 S CA 0.599 58.807 58.200 0.013 0.000 0.982 494 S CB -0.475 62.750 63.200 0.040 0.000 0.789 494 S HN 0.179 nan 8.310 nan 0.000 0.490 495 I N 2.123 122.650 120.570 -0.071 0.000 2.322 495 I HA 0.286 4.457 4.170 0.001 0.000 0.292 495 I C 1.496 177.536 176.117 -0.128 0.000 1.060 495 I CA -0.226 60.998 61.300 -0.126 0.000 1.309 495 I CB 0.997 38.877 38.000 -0.201 0.000 1.415 495 I HN 0.216 nan 8.210 nan 0.000 0.492 496 A N 5.435 128.192 122.820 -0.105 0.000 1.933 496 A HA -0.181 4.140 4.320 0.001 0.000 0.218 496 A C 1.136 178.658 177.584 -0.103 0.000 1.175 496 A CA 1.152 53.143 52.037 -0.077 0.000 0.628 496 A CB -0.416 18.564 19.000 -0.034 0.000 0.814 496 A HN 0.822 nan 8.150 nan 0.000 0.444 497 N N -0.007 118.588 118.700 -0.175 0.000 2.437 497 N HA 0.248 4.989 4.740 0.001 0.000 0.259 497 N C -1.876 173.495 175.510 -0.232 0.000 0.983 497 N CA -1.923 51.019 53.050 -0.179 0.000 0.937 497 N CB 1.595 39.974 38.487 -0.180 0.000 1.122 497 N HN -0.023 nan 8.380 nan 0.000 0.499 498 P HA -0.173 nan 4.420 nan 0.000 0.219 498 P C 0.304 177.537 177.300 -0.111 0.000 1.146 498 P CA 1.314 64.346 63.100 -0.114 0.000 0.808 498 P CB 0.374 32.037 31.700 -0.062 0.000 0.779 499 E N 0.065 120.212 120.200 -0.089 0.000 2.150 499 E HA -0.069 4.282 4.350 0.001 0.000 0.193 499 E C 2.289 178.836 176.600 -0.088 0.000 0.985 499 E CA 1.170 57.576 56.400 0.009 0.000 0.814 499 E CB -0.539 29.278 29.700 0.195 0.000 0.752 499 E HN 0.204 nan 8.360 nan 0.000 0.466 500 A N 0.506 123.001 122.820 -0.541 0.000 1.929 500 A HA -0.110 4.211 4.320 0.001 0.000 0.216 500 A C 2.402 179.765 177.584 -0.368 0.000 1.176 500 A CA 0.869 52.355 52.037 -0.919 0.000 0.628 500 A CB -0.471 17.420 19.000 -1.849 0.000 0.816 500 A HN 0.123 nan 8.150 nan 0.000 0.444 501 V N 0.253 120.008 119.914 -0.266 0.000 2.332 501 V HA -0.301 3.819 4.120 0.001 0.000 0.248 501 V C 2.677 178.737 176.094 -0.058 0.000 1.055 501 V CA 2.054 64.261 62.300 -0.154 0.000 1.038 501 V CB -0.827 30.898 31.823 -0.163 0.000 0.651 501 V HN 0.549 nan 8.190 nan 0.000 0.450 502 Q N -0.179 119.601 119.800 -0.034 0.000 2.152 502 Q HA -0.290 4.051 4.340 0.001 0.000 0.206 502 Q C 2.241 178.283 176.000 0.071 0.000 0.985 502 Q CA 1.747 57.565 55.803 0.025 0.000 0.863 502 Q CB -0.435 28.326 28.738 0.038 0.000 0.904 502 Q HN 0.700 nan 8.270 nan 0.000 0.422 503 Q N -0.278 119.570 119.800 0.080 0.000 2.364 503 Q HA -0.029 4.312 4.340 0.001 0.000 0.207 503 Q C 1.681 177.789 176.000 0.181 0.000 0.970 503 Q CA 0.509 56.377 55.803 0.110 0.000 0.888 503 Q CB 0.141 28.961 28.738 0.137 0.000 0.951 503 Q HN 0.376 nan 8.270 nan 0.000 0.469 504 L N 0.188 121.534 121.223 0.205 0.000 2.592 504 L HA 0.207 4.547 4.340 0.001 0.000 0.227 504 L C 0.386 177.388 176.870 0.220 0.000 1.127 504 L CA -0.062 54.960 54.840 0.303 0.000 0.884 504 L CB 0.373 42.582 42.059 0.250 0.000 1.065 504 L HN 0.097 nan 8.230 nan 0.000 0.457 505 I N 0.835 121.515 120.570 0.182 0.000 2.312 505 I HA 0.281 4.452 4.170 0.001 0.000 0.290 505 I C 0.580 176.763 176.117 0.110 0.000 1.008 505 I CA -0.386 60.967 61.300 0.089 0.000 1.226 505 I CB 1.508 39.557 38.000 0.081 0.000 1.371 505 I HN -0.049 nan 8.210 nan 0.000 0.468 506 A N 8.033 130.826 122.820 -0.044 0.000 2.401 506 A HA 0.413 4.733 4.320 0.001 0.000 0.259 506 A C -0.093 177.645 177.584 0.257 0.000 1.103 506 A CA -0.456 51.635 52.037 0.090 0.000 0.789 506 A CB 0.291 19.166 19.000 -0.208 0.000 1.035 506 A HN 0.600 nan 8.150 nan 0.000 0.491 507 K N 2.066 122.632 120.400 0.276 0.000 2.138 507 K HA 0.355 4.676 4.320 0.001 0.000 0.263 507 K C -0.587 176.104 176.600 0.152 0.000 0.965 507 K CA -0.896 55.523 56.287 0.221 0.000 0.868 507 K CB 1.802 34.376 32.500 0.124 0.000 1.083 507 K HN 0.568 nan 8.250 nan 0.000 0.443 508 L N 2.068 123.291 121.223 0.001 0.000 2.525 508 L HA -0.012 4.328 4.340 0.001 0.000 0.278 508 L C -0.164 176.576 176.870 -0.216 0.000 1.218 508 L CA 0.902 55.505 54.840 -0.395 0.000 0.878 508 L CB -0.004 41.918 42.059 -0.229 0.000 1.127 508 L HN 0.556 nan 8.230 nan 0.000 0.492 509 D N 4.840 125.086 120.400 -0.256 0.000 2.412 509 D HA 0.159 4.800 4.640 0.001 0.000 0.276 509 D C 0.861 177.099 176.300 -0.103 0.000 1.196 509 D CA -0.348 53.584 54.000 -0.113 0.000 0.905 509 D CB 0.588 41.353 40.800 -0.057 0.000 1.081 509 D HN 0.503 nan 8.370 nan 0.000 0.502 510 M N 0.914 120.461 119.600 -0.089 0.000 2.267 510 M HA -0.128 4.353 4.480 0.001 0.000 0.263 510 M C 1.252 177.526 176.300 -0.043 0.000 1.063 510 M CA 0.874 56.135 55.300 -0.065 0.000 1.090 510 M CB -0.652 31.918 32.600 -0.050 0.000 1.392 510 M HN 0.366 nan 8.290 nan 0.000 0.422 511 N N 0.435 119.112 118.700 -0.038 0.000 2.188 511 N HA -0.139 4.601 4.740 0.001 0.000 0.184 511 N C 1.254 176.746 175.510 -0.030 0.000 1.018 511 N CA 1.046 54.078 53.050 -0.030 0.000 0.858 511 N CB -0.419 38.053 38.487 -0.026 0.000 0.989 511 N HN 0.372 nan 8.380 nan 0.000 0.426 512 N N 0.577 119.259 118.700 -0.031 0.000 2.336 512 N HA 0.125 4.866 4.740 0.001 0.000 0.189 512 N C -0.332 175.170 175.510 -0.012 0.000 1.113 512 N CA -0.163 52.872 53.050 -0.024 0.000 0.858 512 N CB 0.182 38.658 38.487 -0.018 0.000 0.970 512 N HN 0.150 nan 8.380 nan 0.000 0.471 513 A N 0.258 123.066 122.820 -0.019 0.000 2.407 513 A HA 0.311 4.632 4.320 0.001 0.000 0.248 513 A C -0.128 177.454 177.584 -0.003 0.000 1.082 513 A CA -0.207 51.823 52.037 -0.011 0.000 0.785 513 A CB 0.128 19.112 19.000 -0.027 0.000 1.020 513 A HN 0.236 nan 8.150 nan 0.000 0.489 514 N N 2.038 120.742 118.700 0.007 0.000 2.457 514 N HA 0.405 5.145 4.740 0.001 0.000 0.250 514 N C -2.861 172.652 175.510 0.005 0.000 0.982 514 N CA -1.520 51.535 53.050 0.008 0.000 0.941 514 N CB 0.983 39.480 38.487 0.017 0.000 1.120 514 N HN 0.287 nan 8.380 nan 0.000 0.505 515 P HA -0.015 nan 4.420 nan 0.000 0.263 515 P C 0.369 177.670 177.300 0.002 0.000 1.175 515 P CA 0.203 63.302 63.100 -0.001 0.000 0.761 515 P CB 0.378 32.076 31.700 -0.003 0.000 0.794 516 M N -0.185 119.416 119.600 0.001 0.000 2.762 516 M HA -0.248 4.233 4.480 0.001 0.000 0.190 516 M C 0.333 176.636 176.300 0.005 0.000 0.586 516 M CA 1.345 56.646 55.300 0.002 0.000 0.620 516 M CB -2.158 30.443 32.600 0.002 0.000 2.269 516 M HN 0.502 nan 8.290 nan 0.000 0.563 517 D N -0.542 119.863 120.400 0.008 0.000 3.118 517 D HA 0.254 4.895 4.640 0.001 0.000 0.222 517 D C 0.177 176.487 176.300 0.017 0.000 1.470 517 D CA 1.595 55.602 54.000 0.013 0.000 1.347 517 D CB 0.761 41.570 40.800 0.016 0.000 1.221 517 D HN 0.582 nan 8.370 nan 0.000 0.326 518 C N 0.463 119.777 119.300 0.022 0.000 3.239 518 C HA 0.780 5.241 4.460 0.001 0.000 0.317 518 C C -0.015 174.994 174.990 0.030 0.000 1.310 518 C CA -1.300 57.738 59.018 0.033 0.000 1.371 518 C CB 0.371 28.142 27.740 0.052 0.000 1.714 518 C HN 0.319 nan 8.230 nan 0.000 0.473 519 L N 1.616 122.864 121.223 0.041 0.000 2.488 519 L HA 0.782 5.123 4.340 0.001 0.000 0.249 519 L C 0.657 177.554 176.870 0.045 0.000 1.151 519 L CA -0.018 54.832 54.840 0.017 0.000 0.806 519 L CB 1.027 43.092 42.059 0.009 0.000 1.261 519 L HN 1.100 nan 8.230 nan 0.000 0.484 520 A N 0.096 122.897 122.820 -0.031 0.000 2.549 520 A HA 0.720 5.040 4.320 0.001 0.000 0.297 520 A C -1.912 175.572 177.584 -0.168 0.000 1.061 520 A CA -0.350 51.699 52.037 0.020 0.000 0.690 520 A CB 1.148 20.164 19.000 0.026 0.000 1.287 520 A HN 0.475 nan 8.150 nan 0.000 0.402 521 Y N 0.051 120.437 120.300 0.143 0.000 2.499 521 Y HA 0.726 5.276 4.550 0.001 0.000 0.347 521 Y C 0.272 176.250 175.900 0.131 0.000 0.987 521 Y CA -0.487 57.703 58.100 0.149 0.000 1.044 521 Y CB 2.292 40.873 38.460 0.201 0.000 1.245 521 Y HN 0.791 nan 8.280 nan 0.000 0.461 522 R N 2.470 123.124 120.500 0.257 0.000 2.494 522 R HA 0.603 4.943 4.340 0.001 0.000 0.305 522 R C -2.332 174.135 176.300 0.279 0.000 0.959 522 R CA -0.564 55.651 56.100 0.193 0.000 0.864 522 R CB 0.637 31.003 30.300 0.111 0.000 1.159 522 R HN 0.548 nan 8.270 nan 0.000 0.446 523 F N 4.217 124.203 119.950 0.061 0.000 2.745 523 F HA 0.420 4.947 4.527 0.001 0.000 0.343 523 F C -1.405 174.436 175.800 0.068 0.000 1.196 523 F CA -0.970 57.043 58.000 0.022 0.000 1.021 523 F CB 1.361 40.324 39.000 -0.063 0.000 1.297 523 F HN 0.556 nan 8.300 nan 0.000 0.486 524 D N 6.399 126.601 120.400 -0.330 0.000 2.175 524 D HA 0.515 5.156 4.640 0.001 0.000 0.248 524 D C -0.337 175.653 176.300 -0.516 0.000 1.047 524 D CA 0.092 53.924 54.000 -0.280 0.000 0.883 524 D CB 2.517 43.230 40.800 -0.145 0.000 1.180 524 D HN 0.405 nan 8.370 nan 0.000 0.438 525 I N 0.916 121.294 120.570 -0.320 0.000 2.509 525 I HA 0.263 4.434 4.170 0.001 0.000 0.293 525 I C -0.535 175.503 176.117 -0.133 0.000 1.020 525 I CA -0.935 60.188 61.300 -0.295 0.000 1.088 525 I CB 2.226 40.091 38.000 -0.224 0.000 1.267 525 I HN -0.071 nan 8.210 nan 0.000 0.430 526 V N 6.724 126.579 119.914 -0.098 0.000 2.409 526 V HA 0.464 4.585 4.120 0.001 0.000 0.291 526 V C 0.080 176.176 176.094 0.003 0.000 1.020 526 V CA -0.554 61.719 62.300 -0.045 0.000 0.848 526 V CB 1.379 33.169 31.823 -0.056 0.000 0.990 526 V HN 0.483 nan 8.190 nan 0.000 0.430 527 L N 3.643 124.881 121.223 0.025 0.000 2.365 527 L HA 0.615 4.956 4.340 0.001 0.000 0.267 527 L C 0.701 177.617 176.870 0.077 0.000 1.033 527 L CA -1.059 53.819 54.840 0.062 0.000 0.802 527 L CB 1.084 43.186 42.059 0.072 0.000 1.267 527 L HN 0.539 nan 8.230 nan 0.000 0.457 528 R N 0.365 120.931 120.500 0.110 0.000 2.566 528 R HA 0.060 4.401 4.340 0.001 0.000 0.273 528 R C 0.302 176.731 176.300 0.215 0.000 0.981 528 R CA 0.060 56.249 56.100 0.149 0.000 1.091 528 R CB -0.014 30.403 30.300 0.195 0.000 0.924 528 R HN 0.802 nan 8.270 nan 0.000 0.411 529 G N 1.951 110.804 108.800 0.090 0.000 2.365 529 G HA2 -0.013 3.948 3.960 0.001 0.000 0.249 529 G HA3 -0.013 3.948 3.960 0.001 0.000 0.249 529 G C -0.594 174.470 174.900 0.272 0.000 1.288 529 G CA -0.328 44.823 45.100 0.084 0.000 0.887 529 G HN 0.560 nan 8.290 nan 0.000 0.524 530 Q N 1.291 121.252 119.800 0.268 0.000 2.307 530 Q HA 0.523 4.864 4.340 0.001 0.000 0.262 530 Q C 0.179 176.074 176.000 -0.175 0.000 0.961 530 Q CA -0.878 54.809 55.803 -0.193 0.000 0.882 530 Q CB 1.006 29.635 28.738 -0.182 0.000 1.264 530 Q HN 0.772 nan 8.270 nan 0.000 0.446 531 R N 0.301 120.624 120.500 -0.295 0.000 2.837 531 R HA 0.759 5.100 4.340 0.001 0.000 0.271 531 R C -1.054 175.061 176.300 -0.308 0.000 0.993 531 R CA -0.854 55.062 56.100 -0.306 0.000 0.931 531 R CB 0.798 30.956 30.300 -0.237 0.000 1.206 531 R HN 0.381 nan 8.270 nan 0.000 0.474 532 K N 0.495 120.736 120.400 -0.266 0.000 2.126 532 K HA 0.288 4.609 4.320 0.001 0.000 0.257 532 K C 0.279 176.714 176.600 -0.275 0.000 1.007 532 K CA -0.036 56.116 56.287 -0.226 0.000 0.928 532 K CB 0.216 32.615 32.500 -0.168 0.000 1.013 532 K HN 0.795 nan 8.250 nan 0.000 0.473 533 T N -0.410 114.011 114.554 -0.221 0.000 2.860 533 T HA 0.491 4.841 4.350 0.001 0.000 0.299 533 T C 0.019 174.607 174.700 -0.186 0.000 1.045 533 T CA 0.173 62.138 62.100 -0.224 0.000 1.071 533 T CB 0.139 68.939 68.868 -0.113 0.000 0.985 533 T HN 1.146 nan 8.240 nan 0.000 0.537 534 H N -1.226 117.800 119.070 -0.074 0.000 3.038 534 H HA 0.424 4.981 4.556 0.001 0.000 0.362 534 H C -0.478 174.828 175.328 -0.037 0.000 1.167 534 H CA -2.608 53.328 56.048 -0.187 0.000 1.197 534 H CB -0.371 29.297 29.762 -0.156 0.000 1.840 534 H HN 0.568 nan 8.280 nan 0.000 0.540 535 F N -0.778 119.265 119.950 0.155 0.000 3.097 535 F HA -0.264 4.264 4.527 0.001 0.000 0.278 535 F C 0.693 176.541 175.800 0.080 0.000 0.917 535 F CA 1.272 59.314 58.000 0.070 0.000 0.962 535 F CB -1.632 37.371 39.000 0.005 0.000 0.964 535 F HN 0.730 nan 8.300 nan 0.000 0.668 536 E N 0.000 120.286 120.200 0.144 0.000 2.725 536 E HA 0.000 4.351 4.350 0.001 0.000 0.291 536 E CA 0.000 56.464 56.400 0.107 0.000 0.976 536 E CB 0.000 29.736 29.700 0.061 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440