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 3pcj_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 0.000 177.300 177.300 0.000 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.284 122.536 122.820 -0.001 0.000 2.466 302 A HA 0.563 4.885 4.320 0.003 0.000 0.238 302 A C 0.400 177.989 177.584 0.009 0.000 1.074 302 A CA 0.943 52.983 52.037 0.005 0.000 0.774 302 A CB -0.388 18.614 19.000 0.004 0.000 1.015 302 A HN 0.985 nan 8.150 nan 0.000 0.498 303 Q N 0.439 120.248 119.800 0.014 0.000 2.394 303 Q HA 0.512 4.854 4.340 0.003 0.000 0.273 303 Q C -0.794 175.219 176.000 0.021 0.000 1.089 303 Q CA -0.292 55.519 55.803 0.013 0.000 0.812 303 Q CB 1.231 29.972 28.738 0.005 0.000 1.353 303 Q HN 0.865 nan 8.270 nan 0.000 0.438 304 D N 0.709 121.119 120.400 0.018 0.000 2.508 304 D HA 0.115 4.756 4.640 0.003 0.000 0.224 304 D C 0.327 176.628 176.300 0.001 0.000 1.171 304 D CA 0.288 54.301 54.000 0.022 0.000 1.006 304 D CB 0.020 40.832 40.800 0.020 0.000 1.073 304 D HN 0.640 nan 8.370 nan 0.000 0.513 305 N N 0.186 118.884 118.700 -0.004 0.000 2.273 305 N HA 0.086 4.827 4.740 0.003 0.000 0.192 305 N C -0.223 175.239 175.510 -0.081 0.000 1.132 305 N CA -0.390 52.637 53.050 -0.038 0.000 0.887 305 N CB 0.688 39.155 38.487 -0.033 0.000 1.048 305 N HN -0.015 nan 8.380 nan 0.000 0.490 306 S N -0.200 115.451 115.700 -0.083 0.000 2.648 306 S HA 0.611 5.083 4.470 0.003 0.000 0.305 306 S C -0.752 173.690 174.600 -0.263 0.000 1.094 306 S CA -0.839 57.219 58.200 -0.237 0.000 0.983 306 S CB 1.736 64.731 63.200 -0.343 0.000 1.101 306 S HN 0.058 nan 8.310 nan 0.000 0.514 307 R N 0.550 120.779 120.500 -0.452 0.000 2.750 307 R HA 0.545 4.887 4.340 0.003 0.000 0.281 307 R C -1.729 174.236 176.300 -0.559 0.000 0.972 307 R CA -0.453 55.471 56.100 -0.294 0.000 0.912 307 R CB 1.146 31.340 30.300 -0.176 0.000 1.187 307 R HN 0.525 nan 8.270 nan 0.000 0.464 308 F N 0.289 120.257 119.950 0.031 0.000 2.495 308 F HA 0.329 4.857 4.527 0.002 0.000 0.327 308 F C 0.622 176.450 175.800 0.046 0.000 1.103 308 F CA -1.057 56.974 58.000 0.051 0.000 0.949 308 F CB 1.603 40.629 39.000 0.043 0.000 1.142 308 F HN 0.015 nan 8.300 nan 0.000 0.457 309 V N 4.924 124.947 119.914 0.182 0.000 2.617 309 V HA -0.090 4.032 4.120 0.003 0.000 0.304 309 V C 0.625 176.784 176.094 0.108 0.000 1.040 309 V CA -0.244 62.113 62.300 0.096 0.000 1.149 309 V CB -0.329 31.496 31.823 0.004 0.000 0.914 309 V HN 0.348 nan 8.190 nan 0.000 0.487 310 I N 5.441 126.059 120.570 0.080 0.000 2.775 310 I HA 0.040 4.212 4.170 0.003 0.000 0.290 310 I C 1.161 177.324 176.117 0.076 0.000 1.203 310 I CA 0.493 61.840 61.300 0.078 0.000 1.433 310 I CB -0.351 37.686 38.000 0.061 0.000 1.354 310 I HN 0.650 nan 8.210 nan 0.000 0.579 311 R N 3.362 123.920 120.500 0.096 0.000 2.694 311 R HA 0.037 4.378 4.340 0.003 0.000 0.268 311 R C -0.129 176.260 176.300 0.147 0.000 1.061 311 R CA -0.339 55.845 56.100 0.141 0.000 1.133 311 R CB 0.364 30.753 30.300 0.148 0.000 1.020 311 R HN 0.467 nan 8.270 nan 0.000 0.475 312 D N 1.677 122.195 120.400 0.197 0.000 2.467 312 D HA 0.093 4.735 4.640 0.003 0.000 0.220 312 D C 0.267 176.745 176.300 0.296 0.000 1.103 312 D CA -0.273 53.833 54.000 0.175 0.000 0.886 312 D CB 0.651 41.497 40.800 0.077 0.000 1.025 312 D HN 0.332 nan 8.370 nan 0.000 0.514 313 R N 2.342 122.975 120.500 0.222 0.000 2.323 313 R HA 0.110 4.451 4.340 0.003 0.000 0.198 313 R C 0.837 177.249 176.300 0.186 0.000 0.988 313 R CA 0.234 56.462 56.100 0.214 0.000 1.041 313 R CB 0.251 30.636 30.300 0.142 0.000 0.926 313 R HN 0.306 nan 8.270 nan 0.000 0.476 314 N N -0.694 118.118 118.700 0.187 0.000 2.282 314 N HA -0.066 4.675 4.740 0.003 0.000 0.185 314 N C 0.665 176.296 175.510 0.202 0.000 1.099 314 N CA 0.304 53.449 53.050 0.157 0.000 0.878 314 N CB 0.292 38.854 38.487 0.124 0.000 0.993 314 N HN 0.387 nan 8.380 nan 0.000 0.481 315 W N 1.739 123.038 121.300 -0.002 0.000 2.539 315 W HA 0.033 4.693 4.660 0.001 0.000 0.299 315 W C 0.449 176.901 176.519 -0.112 0.000 1.165 315 W CA 0.650 57.944 57.345 -0.086 0.000 1.400 315 W CB -0.121 29.242 29.460 -0.161 0.000 1.123 315 W HN -0.019 nan 8.180 nan 0.000 0.533 316 H N 1.380 120.536 119.070 0.143 0.000 2.671 316 H HA 0.098 4.656 4.556 0.003 0.000 0.372 316 H C -1.794 173.534 175.328 -0.001 0.000 1.227 316 H CA -0.798 55.270 56.048 0.033 0.000 1.426 316 H CB -0.241 29.579 29.762 0.097 0.000 1.480 316 H HN -0.123 nan 8.280 nan 0.000 0.611 317 P HA 0.031 nan 4.420 nan 0.000 0.271 317 P C 0.118 177.480 177.300 0.104 0.000 1.218 317 P CA -0.265 62.883 63.100 0.078 0.000 0.780 317 P CB 1.048 32.794 31.700 0.077 0.000 0.901 318 K N 1.196 121.644 120.400 0.081 0.000 2.107 318 K HA 0.347 4.668 4.320 0.003 0.000 0.251 318 K C 1.503 178.147 176.600 0.074 0.000 1.012 318 K CA -0.432 55.900 56.287 0.075 0.000 0.920 318 K CB 0.555 33.091 32.500 0.061 0.000 1.033 318 K HN 0.416 nan 8.250 nan 0.000 0.478 319 A N 1.375 124.231 122.820 0.059 0.000 1.858 319 A HA -0.124 4.198 4.320 0.003 0.000 0.216 319 A C 0.849 178.459 177.584 0.044 0.000 1.190 319 A CA 1.161 53.227 52.037 0.049 0.000 0.617 319 A CB -0.299 18.720 19.000 0.032 0.000 0.827 319 A HN 0.465 nan 8.150 nan 0.000 0.443 320 L N 1.685 122.929 121.223 0.036 0.000 2.261 320 L HA 0.476 4.818 4.340 0.003 0.000 0.289 320 L C -0.156 176.741 176.870 0.045 0.000 1.059 320 L CA 0.777 55.633 54.840 0.027 0.000 0.816 320 L CB 0.925 42.993 42.059 0.015 0.000 1.191 320 L HN 0.254 nan 8.230 nan 0.000 0.431 321 T N 2.911 117.502 114.554 0.062 0.000 3.209 321 T HA 0.382 4.733 4.350 0.003 0.000 0.366 321 T C -1.887 172.869 174.700 0.093 0.000 1.293 321 T CA -1.332 60.821 62.100 0.089 0.000 1.417 321 T CB 0.811 69.761 68.868 0.137 0.000 1.013 321 T HN 0.440 nan 8.240 nan 0.000 0.572 322 P HA -0.169 nan 4.420 nan 0.000 0.218 322 P C 0.920 178.250 177.300 0.051 0.000 1.150 322 P CA 1.255 64.375 63.100 0.034 0.000 0.841 322 P CB 0.179 31.888 31.700 0.014 0.000 0.784 323 D N -2.274 118.172 120.400 0.077 0.000 2.264 323 D HA -0.136 4.505 4.640 0.003 0.000 0.208 323 D C 0.576 176.969 176.300 0.155 0.000 0.966 323 D CA 0.814 54.861 54.000 0.078 0.000 0.864 323 D CB -0.590 40.248 40.800 0.064 0.000 0.933 323 D HN 0.238 nan 8.370 nan 0.000 0.499 324 Y N 2.499 122.828 120.300 0.047 0.000 2.751 324 Y HA 0.168 4.720 4.550 0.003 0.000 0.333 324 Y C 1.096 177.035 175.900 0.066 0.000 1.122 324 Y CA -1.136 57.030 58.100 0.109 0.000 1.367 324 Y CB -0.361 38.187 38.460 0.146 0.000 1.242 324 Y HN -0.245 nan 8.280 nan 0.000 0.505 325 K N 1.310 121.751 120.400 0.069 0.000 2.077 325 K HA -0.213 4.109 4.320 0.003 0.000 0.213 325 K C 1.526 178.032 176.600 -0.157 0.000 1.051 325 K CA 2.401 58.653 56.287 -0.057 0.000 0.929 325 K CB -0.142 32.325 32.500 -0.054 0.000 0.715 325 K HN 0.515 nan 8.250 nan 0.000 0.451 326 T N 0.756 115.149 114.554 -0.269 0.000 2.929 326 T HA -0.117 4.235 4.350 0.003 0.000 0.271 326 T C 2.032 176.514 174.700 -0.362 0.000 1.085 326 T CA 1.451 63.375 62.100 -0.294 0.000 1.125 326 T CB -0.235 68.476 68.868 -0.261 0.000 0.874 326 T HN 0.408 nan 8.240 nan 0.000 0.494 327 S N 1.208 116.602 115.700 -0.509 0.000 2.453 327 S HA 0.002 4.473 4.470 0.003 0.000 0.231 327 S C 1.984 176.500 174.600 -0.139 0.000 1.005 327 S CA 0.280 58.302 58.200 -0.297 0.000 0.949 327 S CB -0.731 62.330 63.200 -0.233 0.000 0.774 327 S HN 0.490 nan 8.310 nan 0.000 0.510 328 I N 2.144 122.642 120.570 -0.119 0.000 2.118 328 I HA -0.222 3.950 4.170 0.003 0.000 0.241 328 I C 2.911 178.995 176.117 -0.055 0.000 1.070 328 I CA 1.714 62.975 61.300 -0.066 0.000 1.327 328 I CB -0.475 37.492 38.000 -0.055 0.000 1.034 328 I HN 0.495 nan 8.210 nan 0.000 0.405 329 A N -0.250 122.532 122.820 -0.062 0.000 2.178 329 A HA 0.080 4.401 4.320 0.003 0.000 0.211 329 A C 1.872 179.431 177.584 -0.043 0.000 1.157 329 A CA 0.321 52.331 52.037 -0.045 0.000 0.780 329 A CB -0.189 18.786 19.000 -0.041 0.000 0.828 329 A HN 0.311 nan 8.150 nan 0.000 0.476 330 R N 0.581 121.046 120.500 -0.057 0.000 2.609 330 R HA 0.167 4.509 4.340 0.003 0.000 0.326 330 R C -0.541 175.740 176.300 -0.032 0.000 1.090 330 R CA 0.398 56.471 56.100 -0.045 0.000 1.072 330 R CB 0.378 30.643 30.300 -0.057 0.000 1.330 330 R HN 0.481 nan 8.270 nan 0.000 0.572 331 S N -0.142 115.543 115.700 -0.026 0.000 2.500 331 S HA 0.592 5.064 4.470 0.003 0.000 0.301 331 S C -2.576 172.021 174.600 -0.005 0.000 1.092 331 S CA -1.789 56.405 58.200 -0.010 0.000 1.030 331 S CB 2.113 65.309 63.200 -0.007 0.000 1.031 331 S HN -0.127 nan 8.310 nan 0.000 0.483 332 P HA 0.372 nan 4.420 nan 0.000 0.269 332 P C 0.294 177.597 177.300 0.005 0.000 1.215 332 P CA -0.615 62.487 63.100 0.003 0.000 0.780 332 P CB 0.554 32.258 31.700 0.007 0.000 0.898 333 R N -0.072 120.430 120.500 0.004 0.000 2.225 333 R HA 0.126 4.468 4.340 0.003 0.000 0.194 333 R C 0.611 176.915 176.300 0.008 0.000 0.957 333 R CA 0.442 56.545 56.100 0.005 0.000 1.042 333 R CB 0.067 30.368 30.300 0.002 0.000 1.004 333 R HN 0.571 nan 8.270 nan 0.000 0.509 334 Q N 0.605 120.410 119.800 0.007 0.000 2.312 334 Q HA 0.379 4.721 4.340 0.003 0.000 0.236 334 Q C -0.209 175.798 176.000 0.012 0.000 0.965 334 Q CA -0.192 55.617 55.803 0.009 0.000 0.894 334 Q CB 1.033 29.776 28.738 0.008 0.000 1.225 334 Q HN 0.073 nan 8.270 nan 0.000 0.478 335 A N 1.939 124.767 122.820 0.014 0.000 2.386 335 A HA 0.333 4.654 4.320 0.003 0.000 0.248 335 A C 0.118 177.712 177.584 0.017 0.000 1.082 335 A CA -0.429 51.618 52.037 0.017 0.000 0.789 335 A CB 0.124 19.134 19.000 0.018 0.000 1.025 335 A HN 0.670 nan 8.150 nan 0.000 0.490 336 L N 1.331 122.566 121.223 0.019 0.000 2.467 336 L HA 0.193 4.534 4.340 0.003 0.000 0.270 336 L C -0.180 176.702 176.870 0.019 0.000 1.205 336 L CA -0.383 54.468 54.840 0.018 0.000 0.828 336 L CB 0.586 42.658 42.059 0.021 0.000 1.101 336 L HN 0.393 nan 8.230 nan 0.000 0.479 337 V N 1.995 121.919 119.914 0.017 0.000 2.383 337 V HA 0.139 4.260 4.120 0.003 0.000 0.275 337 V C 0.338 176.444 176.094 0.020 0.000 1.036 337 V CA -0.292 62.018 62.300 0.018 0.000 0.889 337 V CB 1.435 33.267 31.823 0.015 0.000 0.985 337 V HN 0.777 nan 8.190 nan 0.000 0.459 338 S N 6.527 122.240 115.700 0.023 0.000 2.528 338 S HA 0.605 5.076 4.470 0.003 0.000 0.277 338 S C -0.132 174.484 174.600 0.026 0.000 1.297 338 S CA -0.250 57.966 58.200 0.026 0.000 1.052 338 S CB 0.248 63.466 63.200 0.029 0.000 0.917 338 S HN 0.656 nan 8.310 nan 0.000 0.492 339 I N 0.631 121.218 120.570 0.028 0.000 2.828 339 I HA 0.688 4.860 4.170 0.003 0.000 0.302 339 I C -2.613 173.525 176.117 0.034 0.000 1.101 339 I CA -2.740 58.577 61.300 0.028 0.000 1.031 339 I CB 1.437 39.452 38.000 0.024 0.000 1.231 339 I HN 0.321 nan 8.210 nan 0.000 0.427 340 P HA 0.252 nan 4.420 nan 0.000 0.275 340 P C -1.160 176.165 177.300 0.043 0.000 1.228 340 P CA -0.185 62.938 63.100 0.038 0.000 0.786 340 P CB 0.682 32.403 31.700 0.034 0.000 0.927 341 Q N 0.708 120.540 119.800 0.054 0.000 2.332 341 Q HA 0.402 4.744 4.340 0.003 0.000 0.263 341 Q C 0.384 176.418 176.000 0.056 0.000 0.979 341 Q CA 0.031 55.875 55.803 0.069 0.000 0.885 341 Q CB 0.694 29.496 28.738 0.106 0.000 1.218 341 Q HN 0.667 nan 8.270 nan 0.000 0.405 342 S N 1.012 116.744 115.700 0.054 0.000 2.732 342 S HA 0.365 4.836 4.470 0.003 0.000 0.293 342 S C 0.569 175.197 174.600 0.048 0.000 1.159 342 S CA -0.882 57.344 58.200 0.042 0.000 0.847 342 S CB 0.474 63.693 63.200 0.031 0.000 1.169 342 S HN 0.737 nan 8.310 nan 0.000 0.501 343 I N 1.391 121.983 120.570 0.037 0.000 2.399 343 I HA -0.158 4.013 4.170 0.003 0.000 0.254 343 I C 2.056 178.193 176.117 0.033 0.000 1.146 343 I CA 1.615 62.938 61.300 0.037 0.000 1.412 343 I CB -0.319 37.696 38.000 0.024 0.000 1.076 343 I HN 0.714 nan 8.210 nan 0.000 0.432 344 S N 0.336 116.052 115.700 0.027 0.000 2.382 344 S HA -0.171 4.300 4.470 0.003 0.000 0.228 344 S C 1.686 176.296 174.600 0.016 0.000 1.027 344 S CA 1.659 59.870 58.200 0.018 0.000 0.991 344 S CB -0.162 63.047 63.200 0.015 0.000 0.823 344 S HN 0.541 nan 8.310 nan 0.000 0.469 345 E N 0.113 120.330 120.200 0.027 0.000 2.307 345 E HA 0.034 4.386 4.350 0.003 0.000 0.195 345 E C 2.028 178.639 176.600 0.018 0.000 0.975 345 E CA 0.965 57.375 56.400 0.017 0.000 0.878 345 E CB -0.212 29.509 29.700 0.034 0.000 0.845 345 E HN 0.576 nan 8.360 nan 0.000 0.488 346 T N -1.535 113.076 114.554 0.094 0.000 3.169 346 T HA 0.087 4.439 4.350 0.003 0.000 0.250 346 T C 0.739 175.541 174.700 0.171 0.000 1.111 346 T CA 0.276 62.510 62.100 0.223 0.000 1.010 346 T CB -0.443 68.611 68.868 0.310 0.000 0.984 346 T HN 0.127 nan 8.240 nan 0.000 0.537 347 T N -2.295 112.294 114.554 0.059 0.000 2.926 347 T HA 0.818 5.170 4.350 0.003 0.000 0.289 347 T C -0.064 174.628 174.700 -0.014 0.000 1.054 347 T CA -0.445 61.675 62.100 0.034 0.000 1.015 347 T CB 1.971 70.854 68.868 0.025 0.000 1.167 347 T HN 0.551 nan 8.240 nan 0.000 0.526 348 G N 0.399 109.182 108.800 -0.027 0.000 2.495 348 G HA2 0.636 4.597 3.960 0.003 0.000 0.294 348 G HA3 0.636 4.597 3.960 0.003 0.000 0.294 348 G C -3.142 171.695 174.900 -0.105 0.000 1.397 348 G CA -1.052 44.018 45.100 -0.051 0.000 0.790 348 G HN 0.805 nan 8.290 nan 0.000 0.486 349 P HA 0.266 nan 4.420 nan 0.000 0.274 349 P C -1.093 175.879 177.300 -0.546 0.000 1.231 349 P CA -0.450 62.389 63.100 -0.433 0.000 0.790 349 P CB 1.190 32.468 31.700 -0.703 0.000 0.951 350 N N 1.517 119.898 118.700 -0.531 0.000 2.417 350 N HA 0.195 4.937 4.740 0.003 0.000 0.274 350 N C -0.577 174.663 175.510 -0.451 0.000 0.987 350 N CA -0.472 52.373 53.050 -0.341 0.000 0.912 350 N CB 0.397 38.797 38.487 -0.144 0.000 1.177 350 N HN 0.153 nan 8.380 nan 0.000 0.490 351 F N 1.266 121.238 119.950 0.036 0.000 2.645 351 F HA 0.224 4.752 4.527 0.002 0.000 0.300 351 F C 2.068 177.893 175.800 0.041 0.000 1.115 351 F CA -0.254 57.778 58.000 0.053 0.000 1.355 351 F CB 0.144 39.218 39.000 0.124 0.000 1.026 351 F HN 0.412 nan 8.300 nan 0.000 0.536 352 S N -0.682 115.015 115.700 -0.004 0.000 2.400 352 S HA -0.232 4.240 4.470 0.003 0.000 0.232 352 S C 1.224 175.592 174.600 -0.387 0.000 1.025 352 S CA 1.502 59.589 58.200 -0.189 0.000 0.993 352 S CB -0.494 62.517 63.200 -0.314 0.000 0.808 352 S HN 0.574 nan 8.310 nan 0.000 0.478 353 H N -0.417 118.729 119.070 0.127 0.000 2.517 353 H HA 0.368 4.926 4.556 0.003 0.000 0.282 353 H C -0.025 175.328 175.328 0.041 0.000 1.023 353 H CA -0.529 55.567 56.048 0.081 0.000 1.169 353 H CB 0.033 29.818 29.762 0.039 0.000 1.454 353 H HN 0.159 nan 8.280 nan 0.000 0.556 354 L N 1.425 122.664 121.223 0.026 0.000 2.426 354 L HA 0.266 4.607 4.340 0.003 0.000 0.271 354 L C 0.948 177.619 176.870 -0.332 0.000 1.169 354 L CA -0.041 54.669 54.840 -0.217 0.000 0.836 354 L CB 0.678 42.485 42.059 -0.421 0.000 1.112 354 L HN 0.209 nan 8.230 nan 0.000 0.465 355 G N 5.050 113.700 108.800 -0.251 0.000 2.770 355 G HA2 0.266 4.227 3.960 0.003 0.000 0.307 355 G HA3 0.266 4.227 3.960 0.003 0.000 0.307 355 G C -0.491 174.313 174.900 -0.160 0.000 0.863 355 G CA -0.393 44.636 45.100 -0.118 0.000 1.595 355 G HN 0.444 nan 8.290 nan 0.000 0.496 356 F N 1.475 121.451 119.950 0.043 0.000 2.443 356 F HA 0.429 4.957 4.527 0.003 0.000 0.353 356 F C 1.381 177.202 175.800 0.035 0.000 1.101 356 F CA -0.139 57.886 58.000 0.043 0.000 1.226 356 F CB 1.145 40.172 39.000 0.045 0.000 1.140 356 F HN 0.433 nan 8.300 nan 0.000 0.557 357 G N 0.759 109.687 108.800 0.214 0.000 2.572 357 G HA2 0.399 4.361 3.960 0.003 0.000 0.261 357 G HA3 0.399 4.361 3.960 0.003 0.000 0.261 357 G C 0.703 175.667 174.900 0.107 0.000 1.197 357 G CA -0.221 44.947 45.100 0.114 0.000 0.870 357 G HN 0.899 nan 8.290 nan 0.000 0.548 358 A N -0.192 122.609 122.820 -0.032 0.000 2.015 358 A HA -0.005 4.316 4.320 0.003 0.000 0.219 358 A C 1.467 178.979 177.584 -0.122 0.000 1.163 358 A CA 1.109 53.065 52.037 -0.134 0.000 0.646 358 A CB -0.248 18.540 19.000 -0.354 0.000 0.806 358 A HN 0.618 nan 8.150 nan 0.000 0.448 359 H N -0.748 118.402 119.070 0.133 0.000 2.486 359 H HA 0.146 4.704 4.556 0.003 0.000 0.284 359 H C 0.215 175.575 175.328 0.053 0.000 1.103 359 H CA -0.262 55.804 56.048 0.030 0.000 1.089 359 H CB 0.096 29.867 29.762 0.014 0.000 1.603 359 H HN 0.388 nan 8.280 nan 0.000 0.557 360 D N 0.232 120.801 120.400 0.282 0.000 2.178 360 D HA -0.134 4.507 4.640 0.003 0.000 0.201 360 D C 1.645 178.139 176.300 0.324 0.000 0.980 360 D CA 1.266 55.442 54.000 0.295 0.000 0.842 360 D CB -0.050 40.959 40.800 0.349 0.000 0.948 360 D HN 0.754 nan 8.370 nan 0.000 0.472 361 H N -2.387 116.816 119.070 0.223 0.000 2.549 361 H HA 0.298 4.855 4.556 0.002 0.000 0.279 361 H C -0.408 175.116 175.328 0.328 0.000 1.018 361 H CA -0.406 55.821 56.048 0.299 0.000 1.175 361 H CB 0.290 30.029 29.762 -0.039 0.000 1.485 361 H HN -0.217 nan 8.280 nan 0.000 0.543 362 D N 1.085 121.351 120.400 -0.223 0.000 2.446 362 D HA 0.097 4.739 4.640 0.003 0.000 0.251 362 D C 0.376 176.685 176.300 0.015 0.000 1.137 362 D CA -0.609 53.308 54.000 -0.138 0.000 0.890 362 D CB 1.011 41.638 40.800 -0.287 0.000 1.071 362 D HN 0.194 nan 8.370 nan 0.000 0.528 363 L N 3.103 124.384 121.223 0.097 0.000 2.465 363 L HA -0.010 4.332 4.340 0.003 0.000 0.224 363 L C 1.973 178.951 176.870 0.181 0.000 1.145 363 L CA 0.546 55.452 54.840 0.110 0.000 0.834 363 L CB -0.289 41.851 42.059 0.134 0.000 0.944 363 L HN 0.427 nan 8.230 nan 0.000 0.451 364 L N -1.398 119.903 121.223 0.130 0.000 2.240 364 L HA -0.029 4.313 4.340 0.003 0.000 0.211 364 L C 1.848 178.744 176.870 0.043 0.000 1.106 364 L CA 1.567 56.470 54.840 0.105 0.000 0.793 364 L CB -0.190 41.905 42.059 0.061 0.000 0.927 364 L HN 0.205 nan 8.230 nan 0.000 0.446 365 L N -0.937 120.266 121.223 -0.033 0.000 2.781 365 L HA 0.140 4.482 4.340 0.003 0.000 0.245 365 L C 1.218 178.050 176.870 -0.064 0.000 1.118 365 L CA 0.105 54.865 54.840 -0.133 0.000 0.918 365 L CB -0.124 41.658 42.059 -0.462 0.000 1.246 365 L HN 0.324 nan 8.230 nan 0.000 0.526 366 N N 0.169 118.887 118.700 0.031 0.000 2.461 366 N HA -0.062 4.679 4.740 0.003 0.000 0.188 366 N C 0.054 175.641 175.510 0.128 0.000 1.134 366 N CA 0.130 53.236 53.050 0.094 0.000 0.878 366 N CB 0.068 38.626 38.487 0.119 0.000 0.972 366 N HN 0.203 nan 8.380 nan 0.000 0.456 372 L N 1.438 122.684 121.223 0.039 0.000 2.343 372 L HA 0.612 4.954 4.340 0.003 0.000 0.275 372 L C -1.873 175.024 176.870 0.046 0.000 1.056 372 L CA -2.059 52.806 54.840 0.041 0.000 0.804 372 L CB 0.981 43.052 42.059 0.019 0.000 1.203 372 L HN 0.261 nan 8.230 nan 0.000 0.440 373 P HA 0.255 nan 4.420 nan 0.000 0.272 373 P C -0.520 176.746 177.300 -0.057 0.000 1.223 373 P CA -0.117 62.992 63.100 0.015 0.000 0.784 373 P CB 0.547 32.242 31.700 -0.010 0.000 0.923 374 I N 1.101 121.617 120.570 -0.091 0.000 2.440 374 I HA 0.630 4.802 4.170 0.003 0.000 0.294 374 I C 0.969 176.993 176.117 -0.155 0.000 0.995 374 I CA 0.580 61.824 61.300 -0.093 0.000 1.306 374 I CB 0.880 38.840 38.000 -0.067 0.000 1.407 374 I HN 0.572 nan 8.210 nan 0.000 0.501 375 G N 4.337 113.058 108.800 -0.133 0.000 2.359 375 G HA2 -0.006 3.956 3.960 0.003 0.000 0.314 375 G HA3 -0.006 3.956 3.960 0.003 0.000 0.314 375 G C -1.413 173.411 174.900 -0.127 0.000 1.364 375 G CA -0.987 44.013 45.100 -0.166 0.000 0.978 375 G HN 0.543 nan 8.290 nan 0.000 0.615 376 E N 0.716 120.837 120.200 -0.131 0.000 2.217 376 E HA 0.305 4.657 4.350 0.003 0.000 0.279 376 E C 0.394 176.957 176.600 -0.062 0.000 1.068 376 E CA -0.118 56.231 56.400 -0.084 0.000 0.882 376 E CB 0.796 30.442 29.700 -0.090 0.000 1.039 376 E HN 0.370 nan 8.360 nan 0.000 0.418 377 R N 3.368 123.853 120.500 -0.025 0.000 2.401 377 R HA 0.352 4.693 4.340 0.003 0.000 0.299 377 R C 0.265 176.598 176.300 0.055 0.000 1.064 377 R CA 0.126 56.231 56.100 0.009 0.000 1.000 377 R CB 0.135 30.445 30.300 0.016 0.000 0.973 377 R HN 0.543 nan 8.270 nan 0.000 0.438 378 I N -1.055 119.571 120.570 0.093 0.000 3.006 378 I HA 0.527 4.699 4.170 0.003 0.000 0.306 378 I C -1.012 175.221 176.117 0.194 0.000 1.250 378 I CA -1.279 60.121 61.300 0.168 0.000 0.996 378 I CB 2.068 40.224 38.000 0.260 0.000 1.261 378 I HN 0.408 nan 8.210 nan 0.000 0.442 379 I N 3.744 124.446 120.570 0.219 0.000 2.441 379 I HA 0.486 4.658 4.170 0.003 0.000 0.295 379 I C -0.757 175.544 176.117 0.308 0.000 0.994 379 I CA -1.043 60.396 61.300 0.232 0.000 1.144 379 I CB 2.106 40.200 38.000 0.158 0.000 1.314 379 I HN 0.307 nan 8.210 nan 0.000 0.445 380 V N 6.021 126.160 119.914 0.374 0.000 2.350 380 V HA 0.783 4.905 4.120 0.003 0.000 0.285 380 V C 0.004 176.346 176.094 0.414 0.000 1.014 380 V CA -0.260 62.307 62.300 0.446 0.000 0.831 380 V CB 1.154 33.292 31.823 0.526 0.000 1.000 380 V HN 0.846 nan 8.190 nan 0.000 0.433 381 A N 3.691 126.629 122.820 0.196 0.000 2.527 381 A HA 1.086 5.407 4.320 0.003 0.000 0.293 381 A C -0.004 177.400 177.584 -0.299 0.000 1.117 381 A CA -0.069 51.869 52.037 -0.165 0.000 0.723 381 A CB 2.241 21.193 19.000 -0.081 0.000 1.313 381 A HN 1.450 nan 8.150 nan 0.000 0.411 382 G N -0.470 107.954 108.800 -0.628 0.000 2.325 382 G HA2 0.530 4.492 3.960 0.003 0.000 0.295 382 G HA3 0.530 4.492 3.960 0.003 0.000 0.295 382 G C -1.518 173.225 174.900 -0.262 0.000 1.274 382 G CA -0.444 44.488 45.100 -0.280 0.000 0.857 382 G HN 0.852 nan 8.290 nan 0.000 0.499 383 R N -0.882 119.530 120.500 -0.147 0.000 2.725 383 R HA 0.673 5.015 4.340 0.003 0.000 0.277 383 R C -1.449 174.800 176.300 -0.085 0.000 0.987 383 R CA -0.602 55.343 56.100 -0.258 0.000 0.901 383 R CB 2.345 32.281 30.300 -0.606 0.000 1.207 383 R HN 0.458 nan 8.270 nan 0.000 0.463 384 V N 4.797 124.686 119.914 -0.042 0.000 2.370 384 V HA 0.400 4.522 4.120 0.003 0.000 0.283 384 V C 0.203 176.265 176.094 -0.054 0.000 1.023 384 V CA -0.558 61.736 62.300 -0.009 0.000 0.857 384 V CB 1.075 32.936 31.823 0.063 0.000 0.985 384 V HN 0.592 nan 8.190 nan 0.000 0.443 385 V N 1.402 121.284 119.914 -0.053 0.000 3.158 385 V HA 0.862 4.984 4.120 0.003 0.000 0.315 385 V C -0.589 175.509 176.094 0.005 0.000 1.148 385 V CA -0.785 61.494 62.300 -0.034 0.000 1.042 385 V CB 2.232 34.023 31.823 -0.054 0.000 1.101 385 V HN 0.787 nan 8.190 nan 0.000 0.448 386 D N -0.111 120.311 120.400 0.037 0.000 2.487 386 D HA 0.295 4.937 4.640 0.003 0.000 0.262 386 D C 0.692 177.002 176.300 0.016 0.000 1.130 386 D CA -0.473 53.568 54.000 0.069 0.000 1.038 386 D CB 1.421 42.309 40.800 0.147 0.000 1.142 386 D HN 0.601 nan 8.370 nan 0.000 0.575 387 Q N -1.237 118.533 119.800 -0.050 0.000 2.291 387 Q HA -0.127 4.214 4.340 0.003 0.000 0.206 387 Q C 0.839 176.689 176.000 -0.250 0.000 0.976 387 Q CA 1.150 56.836 55.803 -0.195 0.000 0.875 387 Q CB -0.272 28.282 28.738 -0.307 0.000 0.927 387 Q HN 0.512 nan 8.270 nan 0.000 0.450 388 Y N -0.665 119.625 120.300 -0.018 0.000 2.529 388 Y HA 0.151 4.703 4.550 0.003 0.000 0.290 388 Y C 1.519 177.404 175.900 -0.024 0.000 1.177 388 Y CA 0.538 58.625 58.100 -0.023 0.000 1.305 388 Y CB 0.332 38.779 38.460 -0.021 0.000 1.047 388 Y HN 0.177 nan 8.280 nan 0.000 0.522 389 G N 0.763 109.608 108.800 0.074 0.000 2.143 389 G HA2 -0.327 3.634 3.960 0.003 0.000 0.248 389 G HA3 -0.327 3.634 3.960 0.003 0.000 0.248 389 G C 0.240 175.161 174.900 0.034 0.000 0.991 389 G CA 0.208 45.328 45.100 0.032 0.000 0.689 389 G HN 0.372 nan 8.290 nan 0.000 0.522 390 K N 0.766 121.202 120.400 0.060 0.000 2.201 390 K HA 0.551 4.872 4.320 0.003 0.000 0.278 390 K C -2.417 174.192 176.600 0.015 0.000 1.027 390 K CA -2.068 54.242 56.287 0.038 0.000 0.909 390 K CB 1.490 34.025 32.500 0.058 0.000 1.062 390 K HN 0.010 nan 8.250 nan 0.000 0.465 391 P HA -0.026 nan 4.420 nan 0.000 0.269 391 P C -1.125 176.174 177.300 -0.001 0.000 1.215 391 P CA -0.423 62.653 63.100 -0.040 0.000 0.780 391 P CB 0.693 32.358 31.700 -0.058 0.000 0.898 392 V N 4.296 124.210 119.914 0.001 0.000 2.289 392 V HA 0.286 4.407 4.120 0.003 0.000 0.272 392 V C -1.982 174.133 176.094 0.035 0.000 1.026 392 V CA -1.679 60.644 62.300 0.037 0.000 0.807 392 V CB 1.058 32.916 31.823 0.057 0.000 1.044 392 V HN 0.572 nan 8.190 nan 0.000 0.443 393 P HA 0.287 nan 4.420 nan 0.000 0.282 393 P C -0.203 177.125 177.300 0.047 0.000 1.249 393 P CA -0.230 62.890 63.100 0.035 0.000 0.806 393 P CB 0.653 32.370 31.700 0.028 0.000 0.984 394 N N -1.944 116.782 118.700 0.044 0.000 2.725 394 N HA -0.143 4.599 4.740 0.003 0.000 0.251 394 N C -0.337 175.232 175.510 0.099 0.000 1.031 394 N CA 0.851 53.933 53.050 0.053 0.000 0.720 394 N CB -1.663 36.847 38.487 0.038 0.000 0.930 394 N HN 0.470 nan 8.380 nan 0.000 0.543 395 T N 0.166 114.785 114.554 0.109 0.000 2.918 395 T HA 0.591 4.943 4.350 0.003 0.000 0.286 395 T C -0.580 174.223 174.700 0.172 0.000 1.026 395 T CA -0.725 61.470 62.100 0.158 0.000 1.031 395 T CB 1.122 70.066 68.868 0.127 0.000 1.046 395 T HN 0.221 nan 8.240 nan 0.000 0.479 396 L N 5.201 126.562 121.223 0.230 0.000 2.265 396 L HA 0.613 4.955 4.340 0.003 0.000 0.288 396 L C -1.006 175.935 176.870 0.120 0.000 1.058 396 L CA -0.072 54.862 54.840 0.157 0.000 0.809 396 L CB 0.754 42.826 42.059 0.022 0.000 1.179 396 L HN 0.370 nan 8.230 nan 0.000 0.429 397 V N 5.275 125.265 119.914 0.127 0.000 2.384 397 V HA 0.505 4.627 4.120 0.003 0.000 0.287 397 V C -0.290 175.930 176.094 0.210 0.000 1.020 397 V CA -0.652 61.746 62.300 0.162 0.000 0.850 397 V CB 1.398 33.295 31.823 0.123 0.000 0.987 397 V HN 0.784 nan 8.190 nan 0.000 0.436 398 E N 4.970 125.238 120.200 0.114 0.000 2.256 398 E HA 0.832 5.184 4.350 0.003 0.000 0.267 398 E C -0.776 175.713 176.600 -0.185 0.000 0.892 398 E CA -0.854 55.579 56.400 0.054 0.000 0.775 398 E CB 2.547 32.306 29.700 0.099 0.000 1.207 398 E HN 0.746 nan 8.360 nan 0.000 0.420 399 M N 0.123 119.517 119.600 -0.342 0.000 2.575 399 M HA 0.782 5.264 4.480 0.003 0.000 0.284 399 M C -1.870 174.342 176.300 -0.146 0.000 1.253 399 M CA -0.671 54.237 55.300 -0.654 0.000 0.861 399 M CB 1.473 33.174 32.600 -1.498 0.000 1.733 399 M HN 0.608 nan 8.290 nan 0.000 0.462 400 W N 0.285 121.399 121.300 -0.309 0.000 3.137 400 W HA 0.849 5.511 4.660 0.003 0.000 0.324 400 W C -1.870 174.609 176.519 -0.067 0.000 1.253 400 W CA -0.383 56.864 57.345 -0.162 0.000 1.183 400 W CB 0.793 30.196 29.460 -0.095 0.000 1.424 400 W HN 1.201 nan 8.180 nan 0.000 0.566 401 Q N 1.141 120.957 119.800 0.027 0.000 2.907 401 Q HA 0.738 5.080 4.340 0.003 0.000 0.310 401 Q C -1.506 174.257 176.000 -0.395 0.000 0.861 401 Q CA -1.126 54.570 55.803 -0.178 0.000 0.769 401 Q CB 1.152 29.772 28.738 -0.196 0.000 1.465 401 Q HN 1.029 nan 8.270 nan 0.000 0.449 402 A N 0.803 123.183 122.820 -0.734 0.000 2.239 402 A HA 0.692 5.014 4.320 0.003 0.000 0.303 402 A C -0.360 177.097 177.584 -0.211 0.000 1.114 402 A CA -0.082 51.493 52.037 -0.770 0.000 0.871 402 A CB 0.141 18.594 19.000 -0.912 0.000 1.201 402 A HN 0.797 nan 8.150 nan 0.000 0.506 403 N N -0.831 117.784 118.700 -0.141 0.000 2.418 403 N HA 0.399 5.141 4.740 0.003 0.000 0.283 403 N C 0.869 176.211 175.510 -0.280 0.000 1.267 403 N CA 0.155 53.042 53.050 -0.271 0.000 0.975 403 N CB 0.052 38.433 38.487 -0.176 0.000 1.167 403 N HN 0.643 nan 8.380 nan 0.000 0.581 404 A N -1.414 121.204 122.820 -0.337 0.000 2.084 404 A HA -0.003 4.319 4.320 0.003 0.000 0.221 404 A C 1.725 179.241 177.584 -0.113 0.000 1.161 404 A CA 1.745 53.639 52.037 -0.237 0.000 0.653 404 A CB -1.462 17.399 19.000 -0.231 0.000 0.802 404 A HN 0.828 nan 8.150 nan 0.000 0.457 405 G N -2.748 106.021 108.800 -0.051 0.000 3.126 405 G HA2 0.398 4.359 3.960 0.003 0.000 0.224 405 G HA3 0.398 4.359 3.960 0.003 0.000 0.224 405 G C 1.037 176.066 174.900 0.216 0.000 1.142 405 G CA 0.478 45.614 45.100 0.061 0.000 0.759 405 G HN 1.593 nan 8.290 nan 0.000 0.550 406 G N -0.351 108.551 108.800 0.169 0.000 2.141 406 G HA2 -0.227 3.734 3.960 0.003 0.000 0.231 406 G HA3 -0.227 3.734 3.960 0.003 0.000 0.231 406 G C 0.266 175.440 174.900 0.456 0.000 0.984 406 G CA 0.229 45.521 45.100 0.319 0.000 0.660 406 G HN 0.710 nan 8.290 nan 0.000 0.525 407 R N -0.043 120.617 120.500 0.267 0.000 2.393 407 R HA 0.696 5.037 4.340 0.003 0.000 0.310 407 R C -0.489 175.872 176.300 0.102 0.000 0.968 407 R CA -0.881 55.404 56.100 0.308 0.000 0.867 407 R CB 0.318 30.750 30.300 0.221 0.000 1.124 407 R HN 0.128 nan 8.270 nan 0.000 0.450 408 Y N 2.169 122.545 120.300 0.128 0.000 2.320 408 Y HA 0.363 4.915 4.550 0.002 0.000 0.324 408 Y C 0.804 176.756 175.900 0.087 0.000 1.190 408 Y CA -0.426 57.716 58.100 0.070 0.000 1.215 408 Y CB 1.252 39.721 38.460 0.014 0.000 1.221 408 Y HN 0.413 nan 8.280 nan 0.000 0.486 409 R N 3.542 124.152 120.500 0.183 0.000 3.657 409 R HA 0.142 4.484 4.340 0.003 0.000 0.220 409 R C -1.328 175.044 176.300 0.120 0.000 1.548 409 R CA 0.020 56.164 56.100 0.073 0.000 1.465 409 R CB -0.510 29.729 30.300 -0.102 0.000 1.330 409 R HN 0.691 nan 8.270 nan 0.000 0.707 410 H N 1.762 120.881 119.070 0.081 0.000 2.974 410 H HA 0.162 4.720 4.556 0.003 0.000 0.366 410 H C -0.019 175.336 175.328 0.046 0.000 1.155 410 H CA -0.578 55.495 56.048 0.042 0.000 1.186 410 H CB 1.570 31.342 29.762 0.017 0.000 1.799 410 H HN 0.283 nan 8.280 nan 0.000 0.541 411 K N 2.464 122.889 120.400 0.041 0.000 2.015 411 K HA -0.221 4.100 4.320 0.003 0.000 0.216 411 K C 1.128 177.896 176.600 0.281 0.000 1.052 411 K CA 2.237 58.604 56.287 0.133 0.000 0.937 411 K CB -0.116 32.403 32.500 0.031 0.000 0.719 411 K HN 0.559 nan 8.250 nan 0.000 0.446 412 N N 0.995 119.996 118.700 0.502 0.000 2.573 412 N HA -0.102 4.640 4.740 0.003 0.000 0.187 412 N C -0.062 175.526 175.510 0.131 0.000 1.107 412 N CA 0.111 53.274 53.050 0.189 0.000 0.918 412 N CB -0.012 38.491 38.487 0.026 0.000 0.966 412 N HN 0.163 nan 8.380 nan 0.000 0.448 413 D N 0.774 121.294 120.400 0.200 0.000 2.365 413 D HA 0.106 4.748 4.640 0.003 0.000 0.237 413 D C 0.244 176.683 176.300 0.231 0.000 1.190 413 D CA -0.300 53.839 54.000 0.231 0.000 0.867 413 D CB 0.495 41.473 40.800 0.296 0.000 1.050 413 D HN -0.056 nan 8.370 nan 0.000 0.491 414 R N 3.349 123.981 120.500 0.220 0.000 2.507 414 R HA 0.041 4.382 4.340 0.003 0.000 0.298 414 R C 0.007 176.433 176.300 0.210 0.000 0.999 414 R CA -0.635 55.568 56.100 0.173 0.000 1.082 414 R CB -0.887 29.484 30.300 0.119 0.000 1.246 414 R HN 0.447 nan 8.270 nan 0.000 0.553 415 Y N 2.638 123.017 120.300 0.132 0.000 2.702 415 Y HA -0.111 4.441 4.550 0.003 0.000 0.336 415 Y C 1.620 177.571 175.900 0.084 0.000 1.235 415 Y CA -0.434 57.715 58.100 0.081 0.000 1.492 415 Y CB 0.777 39.308 38.460 0.118 0.000 1.308 415 Y HN 0.109 nan 8.280 nan 0.000 0.589 416 L N 3.709 124.737 121.223 -0.325 0.000 2.622 416 L HA 0.300 4.641 4.340 0.003 0.000 0.233 416 L C 0.524 177.128 176.870 -0.443 0.000 1.156 416 L CA 0.617 55.269 54.840 -0.314 0.000 0.866 416 L CB -0.813 41.155 42.059 -0.152 0.000 0.980 416 L HN 0.640 nan 8.230 nan 0.000 0.448 417 A N 2.325 124.658 122.820 -0.813 0.000 2.366 417 A HA 0.568 4.889 4.320 0.003 0.000 0.272 417 A C -2.216 175.262 177.584 -0.176 0.000 1.135 417 A CA -1.330 50.435 52.037 -0.453 0.000 0.804 417 A CB -0.276 18.440 19.000 -0.474 0.000 1.064 417 A HN 0.242 nan 8.150 nan 0.000 0.499 418 P HA 0.268 nan 4.420 nan 0.000 0.274 418 P C -0.376 176.925 177.300 0.001 0.000 1.237 418 P CA -0.225 62.855 63.100 -0.032 0.000 0.793 418 P CB 0.664 32.348 31.700 -0.026 0.000 0.977 419 L N 1.262 122.499 121.223 0.023 0.000 2.453 419 L HA 0.211 4.552 4.340 0.003 0.000 0.261 419 L C 1.019 177.907 176.870 0.031 0.000 1.179 419 L CA 0.056 54.917 54.840 0.035 0.000 0.813 419 L CB 0.107 42.192 42.059 0.044 0.000 1.110 419 L HN 0.386 nan 8.230 nan 0.000 0.466 420 D N 2.434 122.858 120.400 0.040 0.000 2.392 420 D HA 0.202 4.844 4.640 0.003 0.000 0.228 420 D C -1.708 174.649 176.300 0.096 0.000 1.074 420 D CA -2.208 51.824 54.000 0.054 0.000 0.838 420 D CB 1.660 42.477 40.800 0.027 0.000 1.067 420 D HN 0.130 nan 8.370 nan 0.000 0.511 421 P HA -0.152 nan 4.420 nan 0.000 0.218 421 P C 0.051 177.537 177.300 0.310 0.000 1.146 421 P CA 1.135 64.350 63.100 0.190 0.000 0.820 421 P CB 0.255 32.031 31.700 0.126 0.000 0.778 422 N N -2.317 116.536 118.700 0.255 0.000 2.235 422 N HA 0.167 4.908 4.740 0.003 0.000 0.209 422 N C -0.545 175.188 175.510 0.371 0.000 1.122 422 N CA -0.239 53.004 53.050 0.321 0.000 0.845 422 N CB 0.007 38.605 38.487 0.184 0.000 1.004 422 N HN 0.071 nan 8.380 nan 0.000 0.499 423 F N -0.575 119.348 119.950 -0.045 0.000 2.539 423 F HA 0.577 5.106 4.527 0.003 0.000 0.318 423 F C 0.903 176.189 175.800 -0.857 0.000 1.135 423 F CA -0.965 56.871 58.000 -0.274 0.000 0.915 423 F CB 1.430 40.325 39.000 -0.174 0.000 1.176 423 F HN -0.086 nan 8.300 nan 0.000 0.440 424 G N 1.846 109.799 108.800 -1.411 0.000 2.599 424 G HA2 0.372 4.334 3.960 0.003 0.000 0.210 424 G HA3 0.372 4.334 3.960 0.003 0.000 0.210 424 G C 0.956 175.281 174.900 -0.958 0.000 1.177 424 G CA 0.287 44.623 45.100 -1.274 0.000 0.835 424 G HN 1.742 nan 8.290 nan 0.000 0.575 425 G N -1.414 106.659 108.800 -1.210 0.000 2.135 425 G HA2 -0.049 3.912 3.960 0.003 0.000 0.183 425 G HA3 -0.049 3.912 3.960 0.003 0.000 0.183 425 G C -0.218 174.513 174.900 -0.282 0.000 1.004 425 G CA 0.037 44.669 45.100 -0.779 0.000 0.677 425 G HN 0.957 nan 8.290 nan 0.000 0.512 426 V N -0.341 119.433 119.914 -0.234 0.000 2.735 426 V HA 0.975 5.097 4.120 0.003 0.000 0.310 426 V C 0.603 176.664 176.094 -0.053 0.000 1.061 426 V CA 0.084 62.338 62.300 -0.077 0.000 0.913 426 V CB 1.934 33.733 31.823 -0.041 0.000 1.005 426 V HN 1.205 nan 8.190 nan 0.000 0.428 427 G N 3.287 112.062 108.800 -0.042 0.000 2.704 427 G HA2 0.827 4.789 3.960 0.003 0.000 0.293 427 G HA3 0.827 4.789 3.960 0.003 0.000 0.293 427 G C -1.488 173.538 174.900 0.209 0.000 1.421 427 G CA -0.960 44.198 45.100 0.097 0.000 0.870 427 G HN 0.894 nan 8.290 nan 0.000 0.492 428 R N -1.621 119.167 120.500 0.480 0.000 2.668 428 R HA 0.807 5.149 4.340 0.003 0.000 0.272 428 R C -1.450 175.068 176.300 0.363 0.000 1.019 428 R CA -0.847 55.522 56.100 0.448 0.000 0.894 428 R CB 1.504 32.005 30.300 0.334 0.000 1.228 428 R HN 0.962 nan 8.270 nan 0.000 0.460 429 C N 2.683 122.073 119.300 0.149 0.000 3.006 429 C HA 0.576 5.037 4.460 0.003 0.000 0.359 429 C C -1.545 173.305 174.990 -0.232 0.000 1.103 429 C CA -0.780 58.102 59.018 -0.227 0.000 1.286 429 C CB 1.529 28.985 27.740 -0.473 0.000 1.694 429 C HN 0.936 nan 8.230 nan 0.000 0.511 430 L N 5.877 126.828 121.223 -0.452 0.000 2.264 430 L HA 0.587 4.929 4.340 0.003 0.000 0.289 430 L C 1.053 177.847 176.870 -0.127 0.000 1.044 430 L CA 0.645 55.336 54.840 -0.248 0.000 0.807 430 L CB 1.560 43.375 42.059 -0.407 0.000 1.192 430 L HN 0.948 nan 8.230 nan 0.000 0.425 431 T N 0.690 115.243 114.554 -0.002 0.000 2.906 431 T HA 0.192 4.543 4.350 0.003 0.000 0.320 431 T C 0.190 174.900 174.700 0.016 0.000 1.088 431 T CA -0.330 61.801 62.100 0.050 0.000 1.120 431 T CB 0.330 69.255 68.868 0.096 0.000 1.000 431 T HN 0.717 nan 8.240 nan 0.000 0.550 432 D N 0.965 121.387 120.400 0.037 0.000 2.425 432 D HA 0.214 4.855 4.640 0.003 0.000 0.274 432 D C 1.465 177.791 176.300 0.044 0.000 1.242 432 D CA -0.431 53.588 54.000 0.032 0.000 1.060 432 D CB -0.178 40.647 40.800 0.040 0.000 1.112 432 D HN 0.439 nan 8.370 nan 0.000 0.561 433 S N -1.158 114.569 115.700 0.045 0.000 2.400 433 S HA -0.157 4.315 4.470 0.003 0.000 0.232 433 S C 1.071 175.699 174.600 0.048 0.000 1.025 433 S CA 1.154 59.379 58.200 0.041 0.000 0.993 433 S CB -0.298 62.925 63.200 0.040 0.000 0.808 433 S HN 0.528 nan 8.310 nan 0.000 0.478 434 D N 0.510 120.963 120.400 0.088 0.000 2.339 434 D HA 0.227 4.868 4.640 0.003 0.000 0.217 434 D C 1.300 177.534 176.300 -0.111 0.000 1.050 434 D CA 0.581 54.624 54.000 0.073 0.000 0.856 434 D CB 0.300 41.276 40.800 0.294 0.000 0.922 434 D HN 0.527 nan 8.370 nan 0.000 0.518 435 G N 0.918 109.679 108.800 -0.064 0.000 2.143 435 G HA2 -0.296 3.665 3.960 0.003 0.000 0.249 435 G HA3 -0.296 3.665 3.960 0.003 0.000 0.249 435 G C -0.045 174.759 174.900 -0.159 0.000 0.981 435 G CA -0.091 44.941 45.100 -0.113 0.000 0.665 435 G HN 0.286 nan 8.290 nan 0.000 0.528 436 Y N -0.022 120.286 120.300 0.013 0.000 2.301 436 Y HA 0.601 5.152 4.550 0.002 0.000 0.325 436 Y C 0.670 176.573 175.900 0.005 0.000 1.203 436 Y CA -0.168 57.912 58.100 -0.035 0.000 1.255 436 Y CB 0.769 39.179 38.460 -0.083 0.000 1.232 436 Y HN 0.454 nan 8.280 nan 0.000 0.501 437 Y N -1.135 119.246 120.300 0.135 0.000 2.644 437 Y HA 0.848 5.399 4.550 0.002 0.000 0.338 437 Y C -1.054 174.839 175.900 -0.012 0.000 1.119 437 Y CA -1.567 56.524 58.100 -0.014 0.000 1.060 437 Y CB 1.756 40.215 38.460 -0.001 0.000 1.294 437 Y HN 0.499 nan 8.280 nan 0.000 0.472 438 S N 0.808 116.498 115.700 -0.017 0.000 2.578 438 S HA 0.733 5.205 4.470 0.003 0.000 0.285 438 S C -1.996 172.515 174.600 -0.149 0.000 1.126 438 S CA -0.785 57.411 58.200 -0.007 0.000 0.878 438 S CB 0.704 63.892 63.200 -0.019 0.000 1.091 438 S HN 0.674 nan 8.310 nan 0.000 0.450 439 F N 0.969 121.141 119.950 0.370 0.000 2.611 439 F HA 0.763 5.291 4.527 0.002 0.000 0.324 439 F C 0.382 176.315 175.800 0.220 0.000 1.061 439 F CA -0.783 57.397 58.000 0.300 0.000 0.954 439 F CB 2.047 41.203 39.000 0.261 0.000 1.301 439 F HN 0.762 nan 8.300 nan 0.000 0.482 440 R N 1.078 121.799 120.500 0.369 0.000 2.532 440 R HA 0.678 5.019 4.340 0.003 0.000 0.297 440 R C -1.204 175.224 176.300 0.213 0.000 0.984 440 R CA -0.023 56.215 56.100 0.230 0.000 0.884 440 R CB 2.023 32.410 30.300 0.145 0.000 1.182 440 R HN 0.894 nan 8.270 nan 0.000 0.442 441 T N 3.027 117.695 114.554 0.190 0.000 2.630 441 T HA 0.529 4.880 4.350 0.003 0.000 0.300 441 T C -1.407 173.340 174.700 0.078 0.000 1.261 441 T CA -0.563 61.645 62.100 0.181 0.000 1.060 441 T CB 0.772 69.757 68.868 0.195 0.000 1.670 441 T HN 0.560 nan 8.240 nan 0.000 0.473 442 I N -0.246 120.305 120.570 -0.032 0.000 2.740 442 I HA 0.714 4.886 4.170 0.003 0.000 0.303 442 I C -0.473 175.517 176.117 -0.210 0.000 1.044 442 I CA -1.156 60.039 61.300 -0.175 0.000 1.064 442 I CB 1.765 39.541 38.000 -0.373 0.000 1.249 442 I HN 0.529 nan 8.210 nan 0.000 0.433 443 K N 5.414 125.667 120.400 -0.245 0.000 2.383 443 K HA 0.382 4.704 4.320 0.003 0.000 0.286 443 K C -2.286 174.089 176.600 -0.374 0.000 1.051 443 K CA -1.481 54.574 56.287 -0.387 0.000 0.974 443 K CB 0.566 32.759 32.500 -0.513 0.000 0.968 443 K HN 0.473 nan 8.250 nan 0.000 0.475 444 P HA 0.083 nan 4.420 nan 0.000 0.272 444 P C -0.311 176.849 177.300 -0.234 0.000 1.230 444 P CA -0.360 62.569 63.100 -0.285 0.000 0.788 444 P CB 0.978 32.512 31.700 -0.278 0.000 0.949 445 G N 1.207 109.930 108.800 -0.127 0.000 2.461 445 G HA2 0.553 4.514 3.960 0.003 0.000 0.329 445 G HA3 0.553 4.514 3.960 0.003 0.000 0.329 445 G C -2.737 172.224 174.900 0.101 0.000 1.170 445 G CA -1.694 43.394 45.100 -0.020 0.000 0.935 445 G HN 0.291 nan 8.290 nan 0.000 0.492 446 P HA 0.154 nan 4.420 nan 0.000 0.270 446 P C -1.345 176.223 177.300 0.447 0.000 1.223 446 P CA 0.053 63.344 63.100 0.318 0.000 0.785 446 P CB 0.418 32.300 31.700 0.303 0.000 0.923 447 Y N 2.623 123.091 120.300 0.280 0.000 2.373 447 Y HA 0.448 5.000 4.550 0.002 0.000 0.336 447 Y C -2.730 173.084 175.900 -0.144 0.000 0.979 447 Y CA -2.760 55.362 58.100 0.037 0.000 1.080 447 Y CB 1.889 40.435 38.460 0.144 0.000 1.190 447 Y HN 0.267 nan 8.280 nan 0.000 0.446 448 P HA 0.178 nan 4.420 nan 0.000 0.278 448 P C -1.235 175.566 177.300 -0.831 0.000 1.238 448 P CA 0.197 62.455 63.100 -1.403 0.000 0.794 448 P CB 0.925 31.497 31.700 -1.880 0.000 0.955 449 W N 1.938 122.821 121.300 -0.694 0.000 3.167 449 W HA 0.416 5.077 4.660 0.002 0.000 0.324 449 W C -1.063 175.310 176.519 -0.243 0.000 1.230 449 W CA -1.277 55.854 57.345 -0.357 0.000 1.184 449 W CB 0.562 29.971 29.460 -0.086 0.000 1.414 449 W HN 0.226 nan 8.180 nan 0.000 0.551 450 R N 2.956 123.366 120.500 -0.149 0.000 2.891 450 R HA 0.094 4.435 4.340 0.003 0.000 0.248 450 R C -0.028 176.049 176.300 -0.373 0.000 1.439 450 R CA 0.092 56.039 56.100 -0.254 0.000 1.288 450 R CB 0.006 30.235 30.300 -0.118 0.000 1.212 450 R HN 0.498 nan 8.270 nan 0.000 0.605 451 N N 0.724 119.001 118.700 -0.706 0.000 2.528 451 N HA 0.150 4.891 4.740 0.003 0.000 0.208 451 N C 0.658 175.912 175.510 -0.426 0.000 1.218 451 N CA 0.311 52.918 53.050 -0.738 0.000 1.112 451 N CB 0.145 37.749 38.487 -1.472 0.000 1.423 451 N HN 0.338 nan 8.380 nan 0.000 0.497 452 G N -0.489 108.063 108.800 -0.413 0.000 2.588 452 G HA2 0.309 4.271 3.960 0.003 0.000 0.281 452 G HA3 0.309 4.271 3.960 0.003 0.000 0.281 452 G C -1.795 172.964 174.900 -0.235 0.000 1.236 452 G CA -0.711 44.249 45.100 -0.233 0.000 0.969 452 G HN 0.332 nan 8.290 nan 0.000 0.504 453 P HA -0.023 nan 4.420 nan 0.000 0.221 453 P C 0.540 177.771 177.300 -0.114 0.000 1.150 453 P CA 1.034 64.061 63.100 -0.121 0.000 0.800 453 P CB 0.343 32.002 31.700 -0.069 0.000 0.787 454 N N -0.209 118.438 118.700 -0.088 0.000 2.672 454 N HA 0.083 4.824 4.740 0.003 0.000 0.295 454 N C -1.433 174.094 175.510 0.029 0.000 1.924 454 N CA -0.214 52.839 53.050 0.005 0.000 0.851 454 N CB -0.293 38.259 38.487 0.108 0.000 1.281 454 N HN -0.263 nan 8.380 nan 0.000 0.494 455 D N 0.320 120.600 120.400 -0.200 0.000 2.177 455 D HA 0.344 4.985 4.640 0.003 0.000 0.247 455 D C -0.680 175.528 176.300 -0.153 0.000 1.063 455 D CA 0.219 54.125 54.000 -0.156 0.000 0.867 455 D CB 0.689 41.199 40.800 -0.483 0.000 1.168 455 D HN 0.242 nan 8.370 nan 0.000 0.445 456 W N 2.184 123.607 121.300 0.204 0.000 2.715 456 W HA 0.312 4.974 4.660 0.003 0.000 0.331 456 W C 0.220 176.909 176.519 0.283 0.000 1.031 456 W CA -0.906 56.585 57.345 0.243 0.000 1.237 456 W CB 1.073 30.590 29.460 0.094 0.000 1.378 456 W HN -0.101 nan 8.180 nan 0.000 0.454 457 R N 3.233 123.974 120.500 0.402 0.000 2.537 457 R HA 0.249 4.590 4.340 0.003 0.000 0.280 457 R C -2.181 174.288 176.300 0.282 0.000 1.058 457 R CA -2.060 54.129 56.100 0.149 0.000 1.057 457 R CB -0.213 30.071 30.300 -0.027 0.000 0.973 457 R HN 0.132 nan 8.270 nan 0.000 0.438 458 P HA 0.100 nan 4.420 nan 0.000 0.274 458 P C -0.752 176.771 177.300 0.372 0.000 1.246 458 P CA -0.478 62.762 63.100 0.233 0.000 0.795 458 P CB 0.476 32.251 31.700 0.124 0.000 1.006 459 A N 2.321 125.311 122.820 0.282 0.000 2.546 459 A HA 0.335 4.657 4.320 0.003 0.000 0.243 459 A C 0.415 178.217 177.584 0.363 0.000 1.063 459 A CA 0.510 52.671 52.037 0.208 0.000 0.757 459 A CB -0.815 18.184 19.000 -0.002 0.000 0.991 459 A HN 0.802 nan 8.150 nan 0.000 0.503 460 H N -0.023 119.098 119.070 0.086 0.000 3.017 460 H HA 0.670 5.227 4.556 0.003 0.000 0.346 460 H C -1.834 173.346 175.328 -0.247 0.000 1.286 460 H CA -1.275 54.667 56.048 -0.176 0.000 1.120 460 H CB 0.976 30.485 29.762 -0.422 0.000 1.860 460 H HN 0.448 nan 8.280 nan 0.000 0.542 461 I N 2.344 122.646 120.570 -0.445 0.000 2.465 461 I HA 0.192 4.364 4.170 0.003 0.000 0.291 461 I C -0.054 175.749 176.117 -0.522 0.000 1.014 461 I CA -0.717 60.323 61.300 -0.434 0.000 1.093 461 I CB 1.755 39.608 38.000 -0.245 0.000 1.267 461 I HN 0.447 nan 8.210 nan 0.000 0.431 462 H N 5.750 124.390 119.070 -0.716 0.000 2.610 462 H HA 0.368 4.926 4.556 0.003 0.000 0.336 462 H C -1.154 173.606 175.328 -0.946 0.000 1.087 462 H CA 0.266 55.722 56.048 -0.986 0.000 1.405 462 H CB 1.343 29.851 29.762 -2.090 0.000 1.460 462 H HN 0.307 nan 8.280 nan 0.000 0.538 463 F N -0.012 119.644 119.950 -0.490 0.000 2.563 463 F HA 0.460 4.989 4.527 0.003 0.000 0.316 463 F C 0.495 176.282 175.800 -0.022 0.000 1.076 463 F CA -0.588 57.274 58.000 -0.229 0.000 0.921 463 F CB 2.479 41.419 39.000 -0.101 0.000 1.209 463 F HN 0.555 nan 8.300 nan 0.000 0.462 464 G N 2.980 111.922 108.800 0.238 0.000 2.666 464 G HA2 0.699 4.660 3.960 0.003 0.000 0.303 464 G HA3 0.699 4.660 3.960 0.003 0.000 0.303 464 G C -1.858 173.161 174.900 0.198 0.000 1.412 464 G CA -0.500 44.747 45.100 0.245 0.000 0.979 464 G HN 0.430 nan 8.290 nan 0.000 0.507 465 I N 1.663 122.337 120.570 0.172 0.000 2.499 465 I HA 0.268 4.439 4.170 0.003 0.000 0.288 465 I C 1.212 177.405 176.117 0.128 0.000 1.048 465 I CA -0.669 60.719 61.300 0.146 0.000 1.062 465 I CB 2.277 40.357 38.000 0.133 0.000 1.238 465 I HN 0.559 nan 8.210 nan 0.000 0.426 466 S N 4.039 119.826 115.700 0.145 0.000 2.325 466 S HA 0.414 4.886 4.470 0.003 0.000 0.214 466 S C 1.169 175.838 174.600 0.115 0.000 1.031 466 S CA 0.500 58.804 58.200 0.173 0.000 0.972 466 S CB -0.699 62.700 63.200 0.331 0.000 0.908 466 S HN 1.451 nan 8.310 nan 0.000 0.453 467 G N 1.723 110.594 108.800 0.118 0.000 2.725 467 G HA2 -0.119 3.842 3.960 0.003 0.000 0.220 467 G HA3 -0.119 3.842 3.960 0.003 0.000 0.220 467 G C -2.256 172.685 174.900 0.068 0.000 1.357 467 G CA -0.278 44.870 45.100 0.080 0.000 0.866 467 G HN 0.369 nan 8.290 nan 0.000 0.548 468 P HA 0.132 nan 4.420 nan 0.000 0.223 468 P C 0.908 178.207 177.300 -0.001 0.000 1.151 468 P CA 1.946 65.088 63.100 0.072 0.000 0.787 468 P CB 0.074 31.893 31.700 0.198 0.000 0.788 469 S N -1.555 114.065 115.700 -0.132 0.000 2.656 469 S HA 0.368 4.840 4.470 0.003 0.000 0.273 469 S C 0.822 175.315 174.600 -0.178 0.000 1.168 469 S CA -0.769 57.316 58.200 -0.191 0.000 0.817 469 S CB 0.403 63.384 63.200 -0.365 0.000 1.146 469 S HN -0.003 nan 8.310 nan 0.000 0.475 470 I N -1.245 119.248 120.570 -0.128 0.000 3.001 470 I HA 0.257 4.428 4.170 0.003 0.000 0.268 470 I C 2.007 178.049 176.117 -0.125 0.000 1.267 470 I CA 0.985 62.236 61.300 -0.080 0.000 1.472 470 I CB -0.562 37.416 38.000 -0.036 0.000 1.089 470 I HN 0.656 nan 8.210 nan 0.000 0.468 471 A N 1.854 124.532 122.820 -0.237 0.000 1.968 471 A HA -0.112 4.210 4.320 0.003 0.000 0.217 471 A C 2.429 179.853 177.584 -0.267 0.000 1.169 471 A CA 1.948 53.826 52.037 -0.265 0.000 0.638 471 A CB -1.025 17.753 19.000 -0.371 0.000 0.812 471 A HN 0.627 nan 8.150 nan 0.000 0.446 472 T N -2.413 111.944 114.554 -0.328 0.000 3.057 472 T HA 0.119 4.470 4.350 0.003 0.000 0.254 472 T C 0.882 175.549 174.700 -0.055 0.000 1.094 472 T CA 0.504 62.497 62.100 -0.179 0.000 1.088 472 T CB -0.383 68.374 68.868 -0.184 0.000 0.934 472 T HN 0.330 nan 8.240 nan 0.000 0.497 473 K N 1.592 121.965 120.400 -0.044 0.000 2.511 473 K HA 0.310 4.631 4.320 0.003 0.000 0.280 473 K C -0.761 175.861 176.600 0.036 0.000 1.008 473 K CA -0.252 56.048 56.287 0.022 0.000 1.050 473 K CB 0.006 32.528 32.500 0.037 0.000 0.889 473 K HN 0.365 nan 8.250 nan 0.000 0.484 474 L N 4.817 126.084 121.223 0.074 0.000 2.424 474 L HA 0.594 4.936 4.340 0.003 0.000 0.258 474 L C -1.564 175.383 176.870 0.128 0.000 0.995 474 L CA -0.623 54.271 54.840 0.089 0.000 0.821 474 L CB 1.746 43.866 42.059 0.102 0.000 1.383 474 L HN 0.795 nan 8.230 nan 0.000 0.410 475 I N 2.615 123.266 120.570 0.134 0.000 2.465 475 I HA 0.614 4.786 4.170 0.003 0.000 0.291 475 I C -0.264 175.942 176.117 0.148 0.000 1.014 475 I CA -0.209 61.194 61.300 0.172 0.000 1.093 475 I CB 2.142 40.269 38.000 0.211 0.000 1.267 475 I HN 0.681 nan 8.210 nan 0.000 0.431 476 T N 4.334 118.970 114.554 0.137 0.000 2.618 476 T HA 0.503 4.855 4.350 0.003 0.000 0.293 476 T C -1.726 172.945 174.700 -0.048 0.000 1.093 476 T CA -0.434 61.711 62.100 0.074 0.000 1.061 476 T CB 1.905 70.842 68.868 0.114 0.000 1.498 476 T HN 0.605 nan 8.240 nan 0.000 0.494 477 Q N 0.811 120.495 119.800 -0.194 0.000 2.379 477 Q HA 0.590 4.931 4.340 0.003 0.000 0.278 477 Q C -1.510 174.033 176.000 -0.762 0.000 1.068 477 Q CA -0.706 54.783 55.803 -0.523 0.000 0.816 477 Q CB 3.050 31.367 28.738 -0.702 0.000 1.387 477 Q HN 0.630 nan 8.270 nan 0.000 0.413 478 L N 1.755 122.400 121.223 -0.963 0.000 2.322 478 L HA 0.605 4.946 4.340 0.003 0.000 0.279 478 L C -1.690 174.475 176.870 -1.175 0.000 1.036 478 L CA -0.529 53.550 54.840 -1.267 0.000 0.807 478 L CB 0.750 41.890 42.059 -1.532 0.000 1.226 478 L HN 0.622 nan 8.230 nan 0.000 0.433 479 Y N 2.867 122.848 120.300 -0.531 0.000 2.562 479 Y HA 0.527 5.078 4.550 0.003 0.000 0.343 479 Y C -0.738 174.856 175.900 -0.510 0.000 1.025 479 Y CA -0.631 57.267 58.100 -0.336 0.000 1.082 479 Y CB 1.653 40.030 38.460 -0.137 0.000 1.264 479 Y HN 0.352 nan 8.280 nan 0.000 0.478 480 F N 0.403 120.352 119.950 -0.002 0.000 2.420 480 F HA 0.274 4.802 4.527 0.002 0.000 0.342 480 F C 0.486 176.315 175.800 0.047 0.000 1.113 480 F CA -1.177 56.766 58.000 -0.094 0.000 1.059 480 F CB 1.153 39.997 39.000 -0.260 0.000 1.128 480 F HN 0.450 nan 8.300 nan 0.000 0.475 481 E N 1.875 122.243 120.200 0.281 0.000 2.765 481 E HA 0.144 4.496 4.350 0.003 0.000 0.256 481 E C 1.258 177.978 176.600 0.200 0.000 0.935 481 E CA 1.180 57.724 56.400 0.240 0.000 0.954 481 E CB 0.124 30.003 29.700 0.299 0.000 0.908 481 E HN 0.939 nan 8.360 nan 0.000 0.500 482 G N 4.094 112.969 108.800 0.127 0.000 2.189 482 G HA2 -0.332 3.629 3.960 0.003 0.000 0.267 482 G HA3 -0.332 3.629 3.960 0.003 0.000 0.267 482 G C 0.133 175.078 174.900 0.075 0.000 0.975 482 G CA 0.300 45.454 45.100 0.090 0.000 0.644 482 G HN 0.751 nan 8.290 nan 0.000 0.537 483 D N 1.280 121.737 120.400 0.095 0.000 2.487 483 D HA 0.222 4.864 4.640 0.003 0.000 0.243 483 D C 0.023 176.342 176.300 0.031 0.000 1.154 483 D CA -1.016 53.025 54.000 0.068 0.000 0.876 483 D CB 1.195 42.063 40.800 0.113 0.000 1.161 483 D HN 0.234 nan 8.370 nan 0.000 0.478 484 P HA -0.049 nan 4.420 nan 0.000 0.233 484 P C 1.616 178.911 177.300 -0.009 0.000 1.167 484 P CA 0.486 63.584 63.100 -0.004 0.000 0.770 484 P CB 0.317 32.009 31.700 -0.013 0.000 0.837 485 L N -1.085 120.139 121.223 0.001 0.000 2.240 485 L HA -0.042 4.299 4.340 0.003 0.000 0.211 485 L C 2.596 179.451 176.870 -0.024 0.000 1.106 485 L CA 0.589 55.437 54.840 0.014 0.000 0.793 485 L CB -0.687 41.408 42.059 0.061 0.000 0.927 485 L HN -0.148 nan 8.230 nan 0.000 0.446 486 I N 0.841 121.370 120.570 -0.068 0.000 2.087 486 I HA -0.266 3.905 4.170 0.003 0.000 0.240 486 I C -0.313 175.710 176.117 -0.157 0.000 1.054 486 I CA 1.749 62.940 61.300 -0.181 0.000 1.311 486 I CB -1.502 36.394 38.000 -0.174 0.000 1.024 486 I HN 0.265 nan 8.210 nan 0.000 0.402 487 P HA -0.103 nan 4.420 nan 0.000 0.234 487 P C 1.363 178.636 177.300 -0.045 0.000 1.167 487 P CA 1.464 64.523 63.100 -0.069 0.000 0.763 487 P CB -0.044 31.630 31.700 -0.044 0.000 0.835 488 M N -1.984 117.599 119.600 -0.028 0.000 2.414 488 M HA 0.086 4.568 4.480 0.003 0.000 0.251 488 M C 0.885 177.201 176.300 0.027 0.000 1.116 488 M CA -0.027 55.278 55.300 0.008 0.000 1.056 488 M CB 0.013 32.633 32.600 0.033 0.000 1.388 488 M HN -0.110 nan 8.290 nan 0.000 0.487 489 C N 3.252 122.551 119.300 -0.002 0.000 2.576 489 C HA 0.192 4.654 4.460 0.003 0.000 0.401 489 C C -1.131 173.866 174.990 0.011 0.000 1.314 489 C CA -1.370 57.664 59.018 0.028 0.000 1.855 489 C CB 0.435 28.142 27.740 -0.054 0.000 2.537 489 C HN 0.238 nan 8.230 nan 0.000 0.578 490 P HA -0.055 nan 4.420 nan 0.000 0.218 490 P C 1.348 178.653 177.300 0.008 0.000 1.149 490 P CA 1.461 64.614 63.100 0.089 0.000 0.817 490 P CB 0.076 31.879 31.700 0.171 0.000 0.785 491 I N -1.487 119.015 120.570 -0.113 0.000 2.286 491 I HA -0.164 4.008 4.170 0.003 0.000 0.245 491 I C 2.111 178.118 176.117 -0.183 0.000 1.104 491 I CA 1.089 62.193 61.300 -0.327 0.000 1.397 491 I CB -0.542 37.123 38.000 -0.557 0.000 1.072 491 I HN -0.183 nan 8.210 nan 0.000 0.417 492 V N 0.771 120.571 119.914 -0.190 0.000 2.307 492 V HA -0.261 3.861 4.120 0.003 0.000 0.245 492 V C 2.232 178.245 176.094 -0.134 0.000 1.045 492 V CA 1.728 63.898 62.300 -0.216 0.000 1.024 492 V CB -0.610 30.983 31.823 -0.382 0.000 0.651 492 V HN 0.348 nan 8.190 nan 0.000 0.449 493 K N 0.795 121.137 120.400 -0.097 0.000 2.515 493 K HA -0.101 4.221 4.320 0.003 0.000 0.196 493 K C 2.161 178.744 176.600 -0.028 0.000 1.038 493 K CA 1.206 57.460 56.287 -0.056 0.000 0.967 493 K CB -0.214 32.270 32.500 -0.027 0.000 0.780 493 K HN 0.669 nan 8.250 nan 0.000 0.483 494 S N 0.449 116.138 115.700 -0.018 0.000 2.474 494 S HA -0.057 4.415 4.470 0.003 0.000 0.235 494 S C 0.835 175.431 174.600 -0.007 0.000 0.997 494 S CA 0.390 58.606 58.200 0.026 0.000 0.949 494 S CB -0.300 62.940 63.200 0.067 0.000 0.766 494 S HN 0.141 nan 8.310 nan 0.000 0.517 495 I N 1.986 122.521 120.570 -0.058 0.000 2.291 495 I HA 0.326 4.498 4.170 0.003 0.000 0.292 495 I C 1.412 177.457 176.117 -0.120 0.000 1.064 495 I CA -0.390 60.841 61.300 -0.116 0.000 1.269 495 I CB 1.177 39.066 38.000 -0.185 0.000 1.418 495 I HN 0.205 nan 8.210 nan 0.000 0.485 496 A N 5.385 128.146 122.820 -0.098 0.000 1.933 496 A HA -0.177 4.144 4.320 0.003 0.000 0.218 496 A C 1.150 178.676 177.584 -0.097 0.000 1.175 496 A CA 1.133 53.128 52.037 -0.071 0.000 0.628 496 A CB -0.413 18.570 19.000 -0.029 0.000 0.814 496 A HN 0.802 nan 8.150 nan 0.000 0.444 497 N N 0.099 118.696 118.700 -0.172 0.000 2.419 497 N HA 0.241 4.983 4.740 0.003 0.000 0.264 497 N C -1.917 173.464 175.510 -0.215 0.000 1.031 497 N CA -1.864 51.082 53.050 -0.173 0.000 0.951 497 N CB 1.514 39.890 38.487 -0.186 0.000 1.101 497 N HN -0.011 nan 8.380 nan 0.000 0.488 498 P HA -0.145 nan 4.420 nan 0.000 0.221 498 P C 0.136 177.381 177.300 -0.092 0.000 1.145 498 P CA 1.303 64.346 63.100 -0.095 0.000 0.795 498 P CB 0.291 31.963 31.700 -0.047 0.000 0.775 499 E N 0.150 120.305 120.200 -0.075 0.000 2.152 499 E HA -0.049 4.302 4.350 0.003 0.000 0.192 499 E C 2.237 178.788 176.600 -0.082 0.000 0.983 499 E CA 1.040 57.450 56.400 0.018 0.000 0.818 499 E CB -0.516 29.300 29.700 0.193 0.000 0.758 499 E HN 0.196 nan 8.360 nan 0.000 0.467 500 A N 0.913 123.425 122.820 -0.512 0.000 1.930 500 A HA -0.101 4.220 4.320 0.003 0.000 0.217 500 A C 2.450 179.823 177.584 -0.351 0.000 1.175 500 A CA 0.842 52.357 52.037 -0.870 0.000 0.627 500 A CB -0.480 17.595 19.000 -1.542 0.000 0.815 500 A HN 0.116 nan 8.150 nan 0.000 0.443 501 V N 0.130 119.897 119.914 -0.244 0.000 2.343 501 V HA -0.264 3.858 4.120 0.003 0.000 0.247 501 V C 2.638 178.713 176.094 -0.032 0.000 1.051 501 V CA 1.933 64.158 62.300 -0.125 0.000 1.036 501 V CB -0.759 30.989 31.823 -0.126 0.000 0.654 501 V HN 0.536 nan 8.190 nan 0.000 0.451 502 Q N -0.207 119.582 119.800 -0.018 0.000 2.181 502 Q HA -0.253 4.089 4.340 0.003 0.000 0.205 502 Q C 2.224 178.268 176.000 0.074 0.000 0.980 502 Q CA 1.537 57.361 55.803 0.035 0.000 0.862 502 Q CB -0.320 28.443 28.738 0.042 0.000 0.905 502 Q HN 0.695 nan 8.270 nan 0.000 0.429 503 Q N -0.349 119.496 119.800 0.075 0.000 2.369 503 Q HA 0.019 4.361 4.340 0.003 0.000 0.206 503 Q C 1.653 177.749 176.000 0.159 0.000 0.963 503 Q CA 0.373 56.234 55.803 0.096 0.000 0.894 503 Q CB 0.246 29.052 28.738 0.113 0.000 0.965 503 Q HN 0.355 nan 8.270 nan 0.000 0.475 504 L N 0.232 121.565 121.223 0.184 0.000 2.592 504 L HA 0.199 4.540 4.340 0.003 0.000 0.227 504 L C 0.441 177.436 176.870 0.208 0.000 1.127 504 L CA -0.032 54.968 54.840 0.267 0.000 0.884 504 L CB 0.367 42.570 42.059 0.239 0.000 1.065 504 L HN 0.112 nan 8.230 nan 0.000 0.457 505 I N 0.889 121.570 120.570 0.185 0.000 2.325 505 I HA 0.241 4.413 4.170 0.003 0.000 0.291 505 I C 0.621 176.810 176.117 0.121 0.000 1.019 505 I CA -0.357 61.007 61.300 0.107 0.000 1.302 505 I CB 1.388 39.452 38.000 0.106 0.000 1.401 505 I HN -0.047 nan 8.210 nan 0.000 0.485 506 A N 8.046 130.848 122.820 -0.031 0.000 2.409 506 A HA 0.385 4.706 4.320 0.003 0.000 0.262 506 A C -0.042 177.697 177.584 0.259 0.000 1.113 506 A CA -0.508 51.580 52.037 0.084 0.000 0.790 506 A CB 0.255 19.098 19.000 -0.262 0.000 1.046 506 A HN 0.603 nan 8.150 nan 0.000 0.496 507 K N 2.134 122.693 120.400 0.265 0.000 2.130 507 K HA 0.330 4.651 4.320 0.003 0.000 0.268 507 K C -0.480 176.179 176.600 0.097 0.000 0.983 507 K CA -0.873 55.536 56.287 0.204 0.000 0.893 507 K CB 1.706 34.270 32.500 0.106 0.000 1.066 507 K HN 0.572 nan 8.250 nan 0.000 0.450 508 L N 2.089 123.265 121.223 -0.078 0.000 2.525 508 L HA -0.038 4.303 4.340 0.003 0.000 0.278 508 L C -0.192 176.524 176.870 -0.256 0.000 1.218 508 L CA 0.937 55.470 54.840 -0.512 0.000 0.878 508 L CB -0.009 41.873 42.059 -0.295 0.000 1.127 508 L HN 0.594 nan 8.230 nan 0.000 0.492 509 D N 4.552 124.782 120.400 -0.284 0.000 2.378 509 D HA 0.175 4.816 4.640 0.003 0.000 0.265 509 D C 0.725 176.963 176.300 -0.104 0.000 1.229 509 D CA -0.378 53.550 54.000 -0.120 0.000 0.914 509 D CB 0.643 41.409 40.800 -0.056 0.000 1.140 509 D HN 0.476 nan 8.370 nan 0.000 0.516 510 M N 1.352 120.899 119.600 -0.089 0.000 2.279 510 M HA -0.095 4.387 4.480 0.003 0.000 0.264 510 M C 1.199 177.475 176.300 -0.041 0.000 1.062 510 M CA 0.808 56.070 55.300 -0.063 0.000 1.099 510 M CB -0.616 31.953 32.600 -0.050 0.000 1.394 510 M HN 0.400 nan 8.290 nan 0.000 0.426 511 N N 0.492 119.169 118.700 -0.037 0.000 2.188 511 N HA -0.134 4.608 4.740 0.003 0.000 0.184 511 N C 1.150 176.643 175.510 -0.029 0.000 1.018 511 N CA 1.037 54.069 53.050 -0.030 0.000 0.858 511 N CB -0.408 38.062 38.487 -0.027 0.000 0.989 511 N HN 0.357 nan 8.380 nan 0.000 0.426 512 N N 0.395 119.078 118.700 -0.029 0.000 2.280 512 N HA 0.153 4.894 4.740 0.003 0.000 0.192 512 N C -0.448 175.058 175.510 -0.008 0.000 1.109 512 N CA -0.184 52.853 53.050 -0.022 0.000 0.855 512 N CB 0.261 38.737 38.487 -0.017 0.000 0.974 512 N HN 0.156 nan 8.380 nan 0.000 0.482 513 A N 0.136 122.948 122.820 -0.013 0.000 2.351 513 A HA 0.383 4.704 4.320 0.003 0.000 0.257 513 A C -0.163 177.422 177.584 0.001 0.000 1.087 513 A CA -0.356 51.679 52.037 -0.003 0.000 0.798 513 A CB 0.214 19.203 19.000 -0.018 0.000 1.033 513 A HN 0.222 nan 8.150 nan 0.000 0.488 514 N N 2.093 120.799 118.700 0.011 0.000 2.527 514 N HA 0.379 5.121 4.740 0.003 0.000 0.236 514 N C -2.828 172.686 175.510 0.007 0.000 0.999 514 N CA -1.489 51.567 53.050 0.010 0.000 0.935 514 N CB 0.863 39.361 38.487 0.018 0.000 1.132 514 N HN 0.289 nan 8.380 nan 0.000 0.511 515 P HA -0.035 nan 4.420 nan 0.000 0.264 515 P C 0.456 177.757 177.300 0.003 0.000 1.179 515 P CA 0.228 63.328 63.100 -0.000 0.000 0.763 515 P CB 0.381 32.080 31.700 -0.002 0.000 0.806 516 M N -0.546 119.055 119.600 0.002 0.000 2.762 516 M HA -0.257 4.225 4.480 0.003 0.000 0.190 516 M C 0.254 176.557 176.300 0.005 0.000 0.586 516 M CA 1.393 56.695 55.300 0.002 0.000 0.620 516 M CB -2.200 30.401 32.600 0.002 0.000 2.269 516 M HN 0.509 nan 8.290 nan 0.000 0.563 517 D N -0.474 119.931 120.400 0.008 0.000 2.971 517 D HA 0.238 4.879 4.640 0.003 0.000 0.221 517 D C 0.075 176.385 176.300 0.017 0.000 1.406 517 D CA 1.589 55.596 54.000 0.012 0.000 1.328 517 D CB 0.785 41.594 40.800 0.016 0.000 1.369 517 D HN 0.603 nan 8.370 nan 0.000 0.364 518 C N 0.800 120.114 119.300 0.023 0.000 3.170 518 C HA 0.774 5.236 4.460 0.003 0.000 0.319 518 C C -0.137 174.876 174.990 0.038 0.000 1.260 518 C CA -1.285 57.755 59.018 0.036 0.000 1.374 518 C CB 0.323 28.094 27.740 0.052 0.000 1.739 518 C HN 0.314 nan 8.230 nan 0.000 0.479 519 L N 1.856 123.111 121.223 0.052 0.000 2.469 519 L HA 0.806 5.148 4.340 0.003 0.000 0.253 519 L C 0.692 177.606 176.870 0.075 0.000 1.143 519 L CA -0.076 54.786 54.840 0.038 0.000 0.804 519 L CB 1.153 43.239 42.059 0.045 0.000 1.214 519 L HN 1.098 nan 8.230 nan 0.000 0.476 520 A N 0.136 122.961 122.820 0.008 0.000 2.539 520 A HA 0.743 5.064 4.320 0.003 0.000 0.296 520 A C -1.924 175.618 177.584 -0.071 0.000 1.073 520 A CA -0.348 51.730 52.037 0.067 0.000 0.700 520 A CB 1.317 20.343 19.000 0.043 0.000 1.296 520 A HN 0.488 nan 8.150 nan 0.000 0.405 521 Y N -0.124 120.260 120.300 0.140 0.000 2.477 521 Y HA 0.700 5.251 4.550 0.002 0.000 0.347 521 Y C 0.204 176.177 175.900 0.123 0.000 0.981 521 Y CA -0.473 57.709 58.100 0.138 0.000 1.033 521 Y CB 2.301 40.864 38.460 0.171 0.000 1.245 521 Y HN 0.791 nan 8.280 nan 0.000 0.455 522 R N 2.504 123.149 120.500 0.241 0.000 2.387 522 R HA 0.576 4.918 4.340 0.003 0.000 0.314 522 R C -2.273 174.185 176.300 0.262 0.000 0.958 522 R CA -0.470 55.738 56.100 0.181 0.000 0.846 522 R CB 0.514 30.873 30.300 0.099 0.000 1.147 522 R HN 0.534 nan 8.270 nan 0.000 0.447 523 F N 4.444 124.421 119.950 0.045 0.000 2.771 523 F HA 0.401 4.929 4.527 0.002 0.000 0.365 523 F C -1.238 174.589 175.800 0.044 0.000 1.169 523 F CA -1.133 56.871 58.000 0.007 0.000 1.093 523 F CB 1.013 39.978 39.000 -0.059 0.000 1.363 523 F HN 0.568 nan 8.300 nan 0.000 0.496 524 D N 5.755 125.951 120.400 -0.341 0.000 2.264 524 D HA 0.494 5.135 4.640 0.003 0.000 0.249 524 D C -0.147 175.824 176.300 -0.548 0.000 1.070 524 D CA 0.235 54.052 54.000 -0.305 0.000 0.912 524 D CB 2.116 42.813 40.800 -0.171 0.000 1.193 524 D HN 0.384 nan 8.370 nan 0.000 0.427 525 I N 0.734 121.096 120.570 -0.347 0.000 2.545 525 I HA 0.268 4.440 4.170 0.003 0.000 0.292 525 I C -0.659 175.372 176.117 -0.143 0.000 1.040 525 I CA -0.998 60.112 61.300 -0.315 0.000 1.068 525 I CB 2.239 40.092 38.000 -0.246 0.000 1.251 525 I HN -0.093 nan 8.210 nan 0.000 0.424 526 V N 6.664 126.518 119.914 -0.100 0.000 2.378 526 V HA 0.460 4.582 4.120 0.003 0.000 0.288 526 V C 0.087 176.184 176.094 0.006 0.000 1.016 526 V CA -0.513 61.760 62.300 -0.044 0.000 0.840 526 V CB 1.463 33.255 31.823 -0.052 0.000 0.994 526 V HN 0.490 nan 8.190 nan 0.000 0.431 527 L N 3.663 124.902 121.223 0.026 0.000 2.358 527 L HA 0.606 4.948 4.340 0.003 0.000 0.268 527 L C 0.731 177.649 176.870 0.080 0.000 1.032 527 L CA -1.030 53.848 54.840 0.063 0.000 0.805 527 L CB 1.197 43.299 42.059 0.072 0.000 1.253 527 L HN 0.545 nan 8.230 nan 0.000 0.452 528 R N 0.411 120.978 120.500 0.111 0.000 2.583 528 R HA 0.044 4.385 4.340 0.003 0.000 0.274 528 R C 0.312 176.747 176.300 0.225 0.000 0.998 528 R CA 0.044 56.236 56.100 0.153 0.000 1.081 528 R CB 0.053 30.471 30.300 0.197 0.000 0.940 528 R HN 0.804 nan 8.270 nan 0.000 0.413 529 G N 2.076 110.937 108.800 0.102 0.000 2.340 529 G HA2 -0.048 3.913 3.960 0.003 0.000 0.245 529 G HA3 -0.048 3.913 3.960 0.003 0.000 0.245 529 G C -0.548 174.532 174.900 0.300 0.000 1.294 529 G CA -0.280 44.887 45.100 0.112 0.000 0.896 529 G HN 0.567 nan 8.290 nan 0.000 0.522 530 Q N 1.064 121.042 119.800 0.297 0.000 2.316 530 Q HA 0.563 4.904 4.340 0.003 0.000 0.264 530 Q C 0.098 175.995 176.000 -0.172 0.000 0.987 530 Q CA -0.940 54.765 55.803 -0.164 0.000 0.852 530 Q CB 1.138 29.810 28.738 -0.111 0.000 1.287 530 Q HN 0.783 nan 8.270 nan 0.000 0.448 531 R N 0.127 120.443 120.500 -0.307 0.000 2.808 531 R HA 0.737 5.078 4.340 0.003 0.000 0.272 531 R C -1.278 174.842 176.300 -0.300 0.000 0.995 531 R CA -0.820 55.093 56.100 -0.312 0.000 0.917 531 R CB 0.851 31.007 30.300 -0.239 0.000 1.217 531 R HN 0.406 nan 8.270 nan 0.000 0.471 532 K N 0.597 120.849 120.400 -0.247 0.000 2.154 532 K HA 0.282 4.603 4.320 0.003 0.000 0.264 532 K C 0.319 176.769 176.600 -0.250 0.000 1.008 532 K CA -0.003 56.161 56.287 -0.205 0.000 0.937 532 K CB 0.372 32.783 32.500 -0.148 0.000 1.002 532 K HN 0.793 nan 8.250 nan 0.000 0.469 533 T N -0.405 114.022 114.554 -0.211 0.000 2.898 533 T HA 0.473 4.824 4.350 0.003 0.000 0.301 533 T C 0.032 174.618 174.700 -0.190 0.000 1.049 533 T CA 0.274 62.237 62.100 -0.229 0.000 1.095 533 T CB 0.100 68.894 68.868 -0.124 0.000 0.976 533 T HN 1.187 nan 8.240 nan 0.000 0.539 534 H N -0.976 118.058 119.070 -0.060 0.000 3.038 534 H HA 0.439 4.996 4.556 0.002 0.000 0.362 534 H C -0.499 174.839 175.328 0.016 0.000 1.167 534 H CA -2.484 53.473 56.048 -0.152 0.000 1.197 534 H CB -0.331 29.326 29.762 -0.175 0.000 1.840 534 H HN 0.587 nan 8.280 nan 0.000 0.540 535 F N -0.555 119.496 119.950 0.170 0.000 3.079 535 F HA -0.258 4.271 4.527 0.003 0.000 0.274 535 F C 0.531 176.380 175.800 0.081 0.000 0.940 535 F CA 1.238 59.292 58.000 0.090 0.000 0.932 535 F CB -1.636 37.397 39.000 0.056 0.000 0.891 535 F HN 0.720 nan 8.300 nan 0.000 0.722 536 E N 0.000 120.295 120.200 0.159 0.000 2.725 536 E HA 0.000 4.352 4.350 0.003 0.000 0.291 536 E CA 0.000 56.465 56.400 0.109 0.000 0.976 536 E CB 0.000 29.733 29.700 0.055 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440