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 3pcm_1_Q 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 0.000 177.296 177.300 -0.007 0.000 1.155 301 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 301 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 302 A N -0.399 122.415 122.820 -0.010 0.000 2.406 302 A HA 0.600 4.921 4.320 0.002 0.000 0.243 302 A C 0.318 177.904 177.584 0.003 0.000 1.082 302 A CA 0.961 52.996 52.037 -0.003 0.000 0.786 302 A CB -0.285 18.712 19.000 -0.004 0.000 1.029 302 A HN 1.034 nan 8.150 nan 0.000 0.495 303 Q N 0.134 119.939 119.800 0.008 0.000 2.421 303 Q HA 0.530 4.871 4.340 0.002 0.000 0.280 303 Q C -1.053 174.956 176.000 0.015 0.000 1.085 303 Q CA -0.231 55.576 55.803 0.008 0.000 0.807 303 Q CB 1.174 29.912 28.738 0.000 0.000 1.405 303 Q HN 0.919 nan 8.270 nan 0.000 0.419 304 D N 0.302 120.710 120.400 0.013 0.000 2.402 304 D HA 0.257 4.898 4.640 0.002 0.000 0.235 304 D C 0.314 176.611 176.300 -0.005 0.000 1.226 304 D CA 0.480 54.490 54.000 0.017 0.000 0.918 304 D CB 0.306 41.117 40.800 0.018 0.000 1.043 304 D HN 0.628 nan 8.370 nan 0.000 0.506 305 N N 0.737 119.427 118.700 -0.016 0.000 2.166 305 N HA 0.104 4.845 4.740 0.002 0.000 0.222 305 N C -0.465 174.989 175.510 -0.093 0.000 1.282 305 N CA -0.422 52.599 53.050 -0.049 0.000 0.890 305 N CB 0.740 39.202 38.487 -0.042 0.000 1.114 305 N HN 0.042 nan 8.380 nan 0.000 0.494 306 S N 0.114 115.754 115.700 -0.099 0.000 2.621 306 S HA 0.635 5.106 4.470 0.002 0.000 0.302 306 S C -0.757 173.710 174.600 -0.223 0.000 1.093 306 S CA -0.762 57.296 58.200 -0.238 0.000 1.017 306 S CB 1.601 64.602 63.200 -0.330 0.000 1.077 306 S HN 0.074 nan 8.310 nan 0.000 0.517 307 R N 0.753 121.034 120.500 -0.366 0.000 2.686 307 R HA 0.547 4.888 4.340 0.002 0.000 0.283 307 R C -1.731 174.345 176.300 -0.374 0.000 0.978 307 R CA -0.524 55.456 56.100 -0.199 0.000 0.897 307 R CB 1.041 31.262 30.300 -0.132 0.000 1.192 307 R HN 0.527 nan 8.270 nan 0.000 0.457 308 F N 0.285 120.253 119.950 0.031 0.000 2.480 308 F HA 0.368 4.896 4.527 0.002 0.000 0.329 308 F C 0.694 176.527 175.800 0.054 0.000 1.091 308 F CA -1.055 56.978 58.000 0.054 0.000 0.972 308 F CB 1.427 40.456 39.000 0.047 0.000 1.150 308 F HN 0.006 nan 8.300 nan 0.000 0.467 309 V N 4.563 124.607 119.914 0.217 0.000 2.694 309 V HA -0.092 4.029 4.120 0.002 0.000 0.306 309 V C 0.565 176.729 176.094 0.117 0.000 1.054 309 V CA -0.205 62.166 62.300 0.118 0.000 1.161 309 V CB -0.126 31.718 31.823 0.034 0.000 0.916 309 V HN 0.338 nan 8.190 nan 0.000 0.490 310 I N 5.568 126.189 120.570 0.084 0.000 2.683 310 I HA 0.074 4.245 4.170 0.002 0.000 0.286 310 I C 1.161 177.324 176.117 0.077 0.000 1.175 310 I CA 0.431 61.778 61.300 0.079 0.000 1.429 310 I CB -0.295 37.742 38.000 0.062 0.000 1.371 310 I HN 0.642 nan 8.210 nan 0.000 0.569 311 R N 3.583 124.142 120.500 0.099 0.000 2.679 311 R HA -0.022 4.319 4.340 0.002 0.000 0.268 311 R C -0.031 176.353 176.300 0.140 0.000 1.044 311 R CA -0.223 55.963 56.100 0.143 0.000 1.105 311 R CB 0.349 30.753 30.300 0.174 0.000 0.989 311 R HN 0.467 nan 8.270 nan 0.000 0.447 312 D N 2.071 122.568 120.400 0.163 0.000 2.411 312 D HA 0.062 4.704 4.640 0.002 0.000 0.225 312 D C 0.326 176.784 176.300 0.263 0.000 1.156 312 D CA -0.154 53.934 54.000 0.145 0.000 0.874 312 D CB 0.555 41.390 40.800 0.059 0.000 1.034 312 D HN 0.321 nan 8.370 nan 0.000 0.502 313 R N 2.527 123.152 120.500 0.209 0.000 2.328 313 R HA 0.107 4.449 4.340 0.002 0.000 0.200 313 R C 0.776 177.187 176.300 0.185 0.000 0.983 313 R CA 0.123 56.350 56.100 0.212 0.000 1.062 313 R CB 0.274 30.657 30.300 0.139 0.000 0.956 313 R HN 0.294 nan 8.270 nan 0.000 0.479 314 N N -0.790 118.023 118.700 0.189 0.000 2.220 314 N HA -0.058 4.683 4.740 0.002 0.000 0.195 314 N C 0.629 176.259 175.510 0.200 0.000 1.123 314 N CA 0.254 53.398 53.050 0.158 0.000 0.874 314 N CB 0.330 38.892 38.487 0.125 0.000 0.995 314 N HN 0.399 nan 8.380 nan 0.000 0.498 315 W N 1.404 122.708 121.300 0.007 0.000 2.574 315 W HA 0.055 4.715 4.660 0.000 0.000 0.282 315 W C 0.170 176.646 176.519 -0.071 0.000 1.197 315 W CA 0.588 57.894 57.345 -0.065 0.000 1.376 315 W CB 0.020 29.390 29.460 -0.151 0.000 1.091 315 W HN -0.036 nan 8.180 nan 0.000 0.569 316 H N 1.688 120.843 119.070 0.142 0.000 2.615 316 H HA 0.142 4.699 4.556 0.003 0.000 0.363 316 H C -1.734 173.596 175.328 0.004 0.000 1.148 316 H CA -1.242 54.833 56.048 0.045 0.000 1.401 316 H CB 0.281 30.109 29.762 0.110 0.000 1.461 316 H HN -0.135 nan 8.280 nan 0.000 0.588 317 P HA -0.013 nan 4.420 nan 0.000 0.268 317 P C 0.164 177.522 177.300 0.097 0.000 1.208 317 P CA -0.185 62.961 63.100 0.077 0.000 0.777 317 P CB 1.156 32.904 31.700 0.079 0.000 0.875 318 K N 0.908 121.353 120.400 0.076 0.000 2.127 318 K HA 0.363 4.685 4.320 0.002 0.000 0.240 318 K C 1.502 178.142 176.600 0.067 0.000 1.024 318 K CA -0.477 55.851 56.287 0.069 0.000 0.918 318 K CB 0.402 32.936 32.500 0.056 0.000 1.108 318 K HN 0.411 nan 8.250 nan 0.000 0.485 319 A N 0.836 123.687 122.820 0.052 0.000 1.855 319 A HA -0.099 4.223 4.320 0.002 0.000 0.215 319 A C 0.761 178.366 177.584 0.036 0.000 1.191 319 A CA 1.112 53.173 52.037 0.041 0.000 0.613 319 A CB -0.250 18.764 19.000 0.025 0.000 0.829 319 A HN 0.406 nan 8.150 nan 0.000 0.442 320 L N 1.814 123.056 121.223 0.031 0.000 2.255 320 L HA 0.470 4.812 4.340 0.002 0.000 0.289 320 L C -0.190 176.706 176.870 0.042 0.000 1.046 320 L CA 0.680 55.534 54.840 0.023 0.000 0.816 320 L CB 0.868 42.935 42.059 0.014 0.000 1.197 320 L HN 0.262 nan 8.230 nan 0.000 0.427 321 T N 2.871 117.461 114.554 0.060 0.000 3.209 321 T HA 0.390 4.741 4.350 0.002 0.000 0.366 321 T C -1.999 172.758 174.700 0.096 0.000 1.293 321 T CA -1.445 60.709 62.100 0.090 0.000 1.417 321 T CB 0.874 69.828 68.868 0.143 0.000 1.013 321 T HN 0.386 nan 8.240 nan 0.000 0.572 322 P HA -0.156 nan 4.420 nan 0.000 0.218 322 P C 1.043 178.381 177.300 0.062 0.000 1.150 322 P CA 1.209 64.332 63.100 0.040 0.000 0.841 322 P CB 0.149 31.862 31.700 0.021 0.000 0.784 323 D N -2.363 118.089 120.400 0.088 0.000 2.218 323 D HA -0.151 4.490 4.640 0.002 0.000 0.204 323 D C 0.622 177.030 176.300 0.180 0.000 0.976 323 D CA 0.907 54.964 54.000 0.094 0.000 0.853 323 D CB -0.640 40.206 40.800 0.078 0.000 0.939 323 D HN 0.231 nan 8.370 nan 0.000 0.481 324 Y N 2.491 122.832 120.300 0.067 0.000 2.691 324 Y HA 0.175 4.726 4.550 0.002 0.000 0.338 324 Y C 1.060 177.014 175.900 0.090 0.000 1.148 324 Y CA -1.104 57.078 58.100 0.137 0.000 1.430 324 Y CB -0.455 38.090 38.460 0.143 0.000 1.303 324 Y HN -0.233 nan 8.280 nan 0.000 0.499 325 K N 1.314 121.788 120.400 0.123 0.000 2.052 325 K HA -0.232 4.090 4.320 0.002 0.000 0.215 325 K C 1.641 178.163 176.600 -0.129 0.000 1.053 325 K CA 2.509 58.785 56.287 -0.020 0.000 0.934 325 K CB -0.241 32.247 32.500 -0.020 0.000 0.717 325 K HN 0.511 nan 8.250 nan 0.000 0.450 326 T N 0.875 115.302 114.554 -0.212 0.000 2.897 326 T HA -0.147 4.204 4.350 0.002 0.000 0.271 326 T C 1.990 176.490 174.700 -0.333 0.000 1.084 326 T CA 1.602 63.550 62.100 -0.253 0.000 1.123 326 T CB -0.316 68.429 68.868 -0.204 0.000 0.865 326 T HN 0.447 nan 8.240 nan 0.000 0.496 327 S N 0.821 116.230 115.700 -0.486 0.000 2.481 327 S HA 0.035 4.506 4.470 0.002 0.000 0.231 327 S C 1.961 176.479 174.600 -0.137 0.000 0.996 327 S CA 0.254 58.274 58.200 -0.300 0.000 0.942 327 S CB -0.676 62.369 63.200 -0.257 0.000 0.768 327 S HN 0.509 nan 8.310 nan 0.000 0.520 328 I N 1.918 122.420 120.570 -0.113 0.000 2.127 328 I HA -0.171 4.001 4.170 0.002 0.000 0.241 328 I C 2.883 178.970 176.117 -0.051 0.000 1.075 328 I CA 1.594 62.858 61.300 -0.060 0.000 1.334 328 I CB -0.436 37.536 38.000 -0.046 0.000 1.040 328 I HN 0.490 nan 8.210 nan 0.000 0.405 329 A N -0.122 122.662 122.820 -0.059 0.000 2.195 329 A HA 0.098 4.419 4.320 0.002 0.000 0.210 329 A C 1.725 179.283 177.584 -0.043 0.000 1.165 329 A CA 0.251 52.262 52.037 -0.044 0.000 0.806 329 A CB -0.131 18.846 19.000 -0.038 0.000 0.847 329 A HN 0.311 nan 8.150 nan 0.000 0.482 330 R N 0.705 121.171 120.500 -0.058 0.000 2.696 330 R HA 0.187 4.528 4.340 0.002 0.000 0.355 330 R C -0.679 175.599 176.300 -0.037 0.000 1.138 330 R CA 0.359 56.430 56.100 -0.048 0.000 1.059 330 R CB 0.345 30.609 30.300 -0.060 0.000 1.380 330 R HN 0.453 nan 8.270 nan 0.000 0.578 331 S N -0.072 115.610 115.700 -0.029 0.000 2.557 331 S HA 0.554 5.026 4.470 0.002 0.000 0.291 331 S C -2.592 172.003 174.600 -0.008 0.000 1.116 331 S CA -1.734 56.457 58.200 -0.015 0.000 0.992 331 S CB 2.166 65.358 63.200 -0.014 0.000 1.028 331 S HN -0.095 nan 8.310 nan 0.000 0.484 332 P HA 0.364 nan 4.420 nan 0.000 0.269 332 P C 0.301 177.603 177.300 0.003 0.000 1.209 332 P CA -0.574 62.527 63.100 0.001 0.000 0.776 332 P CB 0.571 32.273 31.700 0.004 0.000 0.876 333 R N 0.183 120.685 120.500 0.002 0.000 2.225 333 R HA 0.125 4.466 4.340 0.002 0.000 0.194 333 R C 0.718 177.021 176.300 0.006 0.000 0.957 333 R CA 0.476 56.579 56.100 0.004 0.000 1.042 333 R CB 0.063 30.364 30.300 0.002 0.000 1.004 333 R HN 0.572 nan 8.270 nan 0.000 0.509 334 Q N 0.446 120.250 119.800 0.006 0.000 2.382 334 Q HA 0.381 4.722 4.340 0.002 0.000 0.229 334 Q C -0.267 175.739 176.000 0.011 0.000 1.006 334 Q CA -0.182 55.626 55.803 0.008 0.000 0.916 334 Q CB 0.892 29.634 28.738 0.007 0.000 1.235 334 Q HN 0.080 nan 8.270 nan 0.000 0.512 335 A N 1.437 124.264 122.820 0.012 0.000 2.322 335 A HA 0.417 4.739 4.320 0.002 0.000 0.269 335 A C 0.038 177.631 177.584 0.015 0.000 1.094 335 A CA -0.507 51.539 52.037 0.015 0.000 0.807 335 A CB 0.188 19.198 19.000 0.017 0.000 1.047 335 A HN 0.651 nan 8.150 nan 0.000 0.487 336 L N 1.333 122.566 121.223 0.017 0.000 2.467 336 L HA 0.189 4.530 4.340 0.002 0.000 0.270 336 L C -0.267 176.613 176.870 0.017 0.000 1.205 336 L CA -0.362 54.488 54.840 0.016 0.000 0.828 336 L CB 0.555 42.626 42.059 0.019 0.000 1.101 336 L HN 0.399 nan 8.230 nan 0.000 0.479 337 V N 1.819 121.742 119.914 0.015 0.000 2.370 337 V HA 0.153 4.274 4.120 0.002 0.000 0.279 337 V C 0.366 176.471 176.094 0.019 0.000 1.029 337 V CA -0.375 61.935 62.300 0.016 0.000 0.870 337 V CB 1.314 33.145 31.823 0.014 0.000 0.984 337 V HN 0.766 nan 8.190 nan 0.000 0.451 338 S N 6.304 122.017 115.700 0.021 0.000 2.528 338 S HA 0.620 5.091 4.470 0.002 0.000 0.277 338 S C -0.124 174.491 174.600 0.024 0.000 1.297 338 S CA -0.253 57.962 58.200 0.025 0.000 1.052 338 S CB 0.256 63.472 63.200 0.028 0.000 0.917 338 S HN 0.690 nan 8.310 nan 0.000 0.492 339 I N 0.934 121.520 120.570 0.026 0.000 2.769 339 I HA 0.662 4.834 4.170 0.002 0.000 0.298 339 I C -2.556 173.580 176.117 0.032 0.000 1.128 339 I CA -2.595 58.721 61.300 0.026 0.000 1.031 339 I CB 1.750 39.763 38.000 0.022 0.000 1.235 339 I HN 0.345 nan 8.210 nan 0.000 0.423 340 P HA 0.204 nan 4.420 nan 0.000 0.271 340 P C -1.117 176.207 177.300 0.041 0.000 1.218 340 P CA -0.120 63.002 63.100 0.037 0.000 0.780 340 P CB 0.744 32.463 31.700 0.032 0.000 0.901 341 Q N 0.802 120.634 119.800 0.052 0.000 2.352 341 Q HA 0.392 4.734 4.340 0.002 0.000 0.260 341 Q C 0.421 176.453 176.000 0.053 0.000 0.976 341 Q CA -0.075 55.767 55.803 0.065 0.000 0.881 341 Q CB 0.634 29.435 28.738 0.104 0.000 1.235 341 Q HN 0.651 nan 8.270 nan 0.000 0.419 342 S N 0.543 116.274 115.700 0.052 0.000 2.720 342 S HA 0.378 4.849 4.470 0.002 0.000 0.287 342 S C 0.554 175.182 174.600 0.047 0.000 1.168 342 S CA -0.947 57.278 58.200 0.041 0.000 0.832 342 S CB 0.493 63.711 63.200 0.029 0.000 1.166 342 S HN 0.760 nan 8.310 nan 0.000 0.493 343 I N 1.266 121.857 120.570 0.036 0.000 2.423 343 I HA -0.177 3.994 4.170 0.002 0.000 0.254 343 I C 1.967 178.102 176.117 0.031 0.000 1.151 343 I CA 1.539 62.860 61.300 0.036 0.000 1.421 343 I CB -0.351 37.662 38.000 0.022 0.000 1.079 343 I HN 0.741 nan 8.210 nan 0.000 0.431 344 S N 0.691 116.405 115.700 0.024 0.000 2.370 344 S HA -0.212 4.259 4.470 0.002 0.000 0.226 344 S C 1.667 176.276 174.600 0.014 0.000 1.033 344 S CA 1.800 60.009 58.200 0.015 0.000 1.011 344 S CB -0.202 63.005 63.200 0.012 0.000 0.852 344 S HN 0.534 nan 8.310 nan 0.000 0.457 345 E N 0.317 120.530 120.200 0.023 0.000 2.276 345 E HA 0.022 4.373 4.350 0.002 0.000 0.193 345 E C 2.026 178.637 176.600 0.019 0.000 0.983 345 E CA 1.014 57.421 56.400 0.013 0.000 0.861 345 E CB -0.159 29.556 29.700 0.025 0.000 0.817 345 E HN 0.630 nan 8.360 nan 0.000 0.485 346 T N -1.792 112.817 114.554 0.092 0.000 3.144 346 T HA 0.091 4.442 4.350 0.002 0.000 0.249 346 T C 0.803 175.615 174.700 0.187 0.000 1.089 346 T CA 0.255 62.494 62.100 0.231 0.000 0.989 346 T CB -0.347 68.697 68.868 0.294 0.000 0.992 346 T HN 0.129 nan 8.240 nan 0.000 0.540 347 T N -2.185 112.410 114.554 0.068 0.000 2.883 347 T HA 0.822 5.174 4.350 0.002 0.000 0.284 347 T C -0.009 174.688 174.700 -0.004 0.000 1.041 347 T CA -0.436 61.690 62.100 0.043 0.000 1.007 347 T CB 1.893 70.776 68.868 0.026 0.000 1.220 347 T HN 0.625 nan 8.240 nan 0.000 0.552 348 G N 0.258 109.047 108.800 -0.018 0.000 2.356 348 G HA2 0.581 4.543 3.960 0.002 0.000 0.294 348 G HA3 0.581 4.543 3.960 0.002 0.000 0.294 348 G C -3.192 171.651 174.900 -0.094 0.000 1.423 348 G CA -1.005 44.071 45.100 -0.040 0.000 0.806 348 G HN 0.797 nan 8.290 nan 0.000 0.527 349 P HA 0.273 nan 4.420 nan 0.000 0.272 349 P C -1.018 175.977 177.300 -0.509 0.000 1.223 349 P CA -0.400 62.452 63.100 -0.413 0.000 0.784 349 P CB 1.030 32.337 31.700 -0.654 0.000 0.923 350 N N 1.400 119.742 118.700 -0.597 0.000 2.399 350 N HA 0.210 4.951 4.740 0.002 0.000 0.280 350 N C -0.796 174.379 175.510 -0.558 0.000 1.008 350 N CA -0.531 52.275 53.050 -0.407 0.000 0.894 350 N CB 0.459 38.808 38.487 -0.229 0.000 1.273 350 N HN 0.137 nan 8.380 nan 0.000 0.486 351 F N 1.375 121.320 119.950 -0.009 0.000 2.645 351 F HA 0.251 4.779 4.527 0.002 0.000 0.300 351 F C 2.057 177.884 175.800 0.044 0.000 1.115 351 F CA -0.282 57.729 58.000 0.018 0.000 1.355 351 F CB 0.199 39.259 39.000 0.100 0.000 1.026 351 F HN 0.411 nan 8.300 nan 0.000 0.536 352 S N -0.474 115.234 115.700 0.014 0.000 2.387 352 S HA -0.248 4.223 4.470 0.002 0.000 0.230 352 S C 1.404 176.058 174.600 0.090 0.000 1.035 352 S CA 1.643 59.842 58.200 -0.003 0.000 1.014 352 S CB -0.511 62.570 63.200 -0.198 0.000 0.836 352 S HN 0.605 nan 8.310 nan 0.000 0.466 353 H N -0.701 118.421 119.070 0.087 0.000 2.526 353 H HA 0.310 4.867 4.556 0.002 0.000 0.274 353 H C -0.024 175.303 175.328 -0.003 0.000 0.999 353 H CA -0.744 55.330 56.048 0.044 0.000 1.157 353 H CB 0.117 29.887 29.762 0.013 0.000 1.407 353 H HN 0.154 nan 8.280 nan 0.000 0.568 354 L N 1.828 123.069 121.223 0.030 0.000 2.453 354 L HA 0.192 4.533 4.340 0.002 0.000 0.272 354 L C 0.933 177.583 176.870 -0.367 0.000 1.182 354 L CA 0.018 54.718 54.840 -0.233 0.000 0.858 354 L CB 0.647 42.470 42.059 -0.393 0.000 1.120 354 L HN 0.161 nan 8.230 nan 0.000 0.474 355 G N 5.234 113.878 108.800 -0.259 0.000 2.621 355 G HA2 0.238 4.200 3.960 0.002 0.000 0.306 355 G HA3 0.238 4.200 3.960 0.002 0.000 0.306 355 G C -0.534 174.264 174.900 -0.171 0.000 0.893 355 G CA -0.373 44.645 45.100 -0.137 0.000 1.486 355 G HN 0.430 nan 8.290 nan 0.000 0.477 356 F N 1.772 121.749 119.950 0.046 0.000 2.427 356 F HA 0.426 4.954 4.527 0.002 0.000 0.352 356 F C 1.363 177.179 175.800 0.027 0.000 1.100 356 F CA -0.315 57.710 58.000 0.041 0.000 1.191 356 F CB 1.286 40.310 39.000 0.040 0.000 1.128 356 F HN 0.464 nan 8.300 nan 0.000 0.533 357 G N 1.276 110.204 108.800 0.212 0.000 2.636 357 G HA2 0.344 4.305 3.960 0.002 0.000 0.246 357 G HA3 0.344 4.305 3.960 0.002 0.000 0.246 357 G C 0.851 175.808 174.900 0.096 0.000 1.216 357 G CA -0.113 45.050 45.100 0.105 0.000 0.854 357 G HN 0.911 nan 8.290 nan 0.000 0.572 358 A N 0.298 123.086 122.820 -0.053 0.000 1.883 358 A HA -0.100 4.222 4.320 0.002 0.000 0.217 358 A C 1.567 179.131 177.584 -0.032 0.000 1.186 358 A CA 1.415 53.360 52.037 -0.153 0.000 0.624 358 A CB -0.413 18.342 19.000 -0.408 0.000 0.822 358 A HN 0.642 nan 8.150 nan 0.000 0.444 359 H N -0.451 118.741 119.070 0.203 0.000 2.524 359 H HA 0.196 4.754 4.556 0.002 0.000 0.297 359 H C 0.143 175.595 175.328 0.206 0.000 1.115 359 H CA -0.254 55.894 56.048 0.166 0.000 1.027 359 H CB -0.090 29.713 29.762 0.068 0.000 1.591 359 H HN 0.417 nan 8.280 nan 0.000 0.543 360 D N 0.180 120.836 120.400 0.427 0.000 2.144 360 D HA -0.141 4.501 4.640 0.002 0.000 0.199 360 D C 1.732 178.280 176.300 0.414 0.000 0.984 360 D CA 1.303 55.524 54.000 0.369 0.000 0.834 360 D CB -0.056 40.961 40.800 0.361 0.000 0.955 360 D HN 0.771 nan 8.370 nan 0.000 0.465 361 H N -2.327 116.894 119.070 0.252 0.000 2.529 361 H HA 0.271 4.828 4.556 0.002 0.000 0.277 361 H C -0.393 175.150 175.328 0.358 0.000 1.004 361 H CA -0.366 55.906 56.048 0.373 0.000 1.167 361 H CB 0.285 30.093 29.762 0.076 0.000 1.445 361 H HN -0.204 nan 8.280 nan 0.000 0.554 362 D N 1.085 121.349 120.400 -0.228 0.000 2.446 362 D HA 0.091 4.732 4.640 0.002 0.000 0.251 362 D C 0.293 176.596 176.300 0.005 0.000 1.137 362 D CA -0.655 53.242 54.000 -0.172 0.000 0.890 362 D CB 1.050 41.662 40.800 -0.314 0.000 1.071 362 D HN 0.211 nan 8.370 nan 0.000 0.528 363 L N 3.183 124.449 121.223 0.071 0.000 2.622 363 L HA 0.020 4.361 4.340 0.002 0.000 0.233 363 L C 1.901 178.866 176.870 0.158 0.000 1.156 363 L CA 0.428 55.318 54.840 0.083 0.000 0.866 363 L CB -0.233 41.876 42.059 0.083 0.000 0.980 363 L HN 0.432 nan 8.230 nan 0.000 0.448 364 L N -1.240 120.050 121.223 0.112 0.000 2.270 364 L HA 0.004 4.346 4.340 0.002 0.000 0.210 364 L C 1.685 178.589 176.870 0.056 0.000 1.104 364 L CA 1.646 56.547 54.840 0.101 0.000 0.804 364 L CB -0.129 41.960 42.059 0.051 0.000 0.937 364 L HN 0.228 nan 8.230 nan 0.000 0.450 365 L N -1.579 119.640 121.223 -0.007 0.000 2.993 365 L HA 0.210 4.551 4.340 0.002 0.000 0.264 365 L C 1.300 178.183 176.870 0.022 0.000 1.154 365 L CA 0.063 54.870 54.840 -0.054 0.000 0.972 365 L CB -0.265 41.626 42.059 -0.279 0.000 1.373 365 L HN 0.180 nan 8.230 nan 0.000 0.564 366 N N 0.653 119.401 118.700 0.079 0.000 2.521 366 N HA -0.088 4.654 4.740 0.002 0.000 0.188 366 N C 0.192 175.792 175.510 0.150 0.000 1.146 366 N CA 0.241 53.378 53.050 0.145 0.000 0.893 366 N CB -0.038 38.547 38.487 0.164 0.000 0.975 366 N HN 0.243 nan 8.380 nan 0.000 0.451 372 L N 0.952 122.205 121.223 0.050 0.000 2.331 372 L HA 0.720 5.061 4.340 0.002 0.000 0.275 372 L C -2.035 174.871 176.870 0.059 0.000 1.022 372 L CA -2.102 52.770 54.840 0.053 0.000 0.812 372 L CB 1.703 43.778 42.059 0.027 0.000 1.257 372 L HN 0.310 nan 8.230 nan 0.000 0.435 373 P HA 0.251 nan 4.420 nan 0.000 0.272 373 P C -0.796 176.483 177.300 -0.035 0.000 1.223 373 P CA -0.027 63.099 63.100 0.044 0.000 0.784 373 P CB 0.468 32.202 31.700 0.056 0.000 0.923 374 I N 1.229 121.755 120.570 -0.073 0.000 2.365 374 I HA 0.631 4.802 4.170 0.002 0.000 0.291 374 I C 0.992 177.021 176.117 -0.146 0.000 1.004 374 I CA 0.660 61.910 61.300 -0.084 0.000 1.311 374 I CB 0.743 38.708 38.000 -0.059 0.000 1.401 374 I HN 0.555 nan 8.210 nan 0.000 0.491 375 G N 4.479 113.205 108.800 -0.124 0.000 2.359 375 G HA2 0.054 4.015 3.960 0.002 0.000 0.293 375 G HA3 0.054 4.015 3.960 0.002 0.000 0.293 375 G C -1.474 173.356 174.900 -0.117 0.000 1.300 375 G CA -0.961 44.046 45.100 -0.154 0.000 0.888 375 G HN 0.502 nan 8.290 nan 0.000 0.541 376 E N 0.929 121.053 120.200 -0.127 0.000 2.070 376 E HA 0.298 4.649 4.350 0.002 0.000 0.282 376 E C 0.302 176.865 176.600 -0.062 0.000 1.104 376 E CA -0.189 56.159 56.400 -0.086 0.000 0.876 376 E CB 0.636 30.277 29.700 -0.099 0.000 1.055 376 E HN 0.340 nan 8.360 nan 0.000 0.401 377 R N 3.274 123.757 120.500 -0.029 0.000 2.449 377 R HA 0.246 4.587 4.340 0.002 0.000 0.296 377 R C 0.306 176.632 176.300 0.043 0.000 1.047 377 R CA 0.320 56.422 56.100 0.003 0.000 1.018 377 R CB -0.095 30.211 30.300 0.009 0.000 0.962 377 R HN 0.532 nan 8.270 nan 0.000 0.428 378 I N -1.205 119.412 120.570 0.077 0.000 3.006 378 I HA 0.552 4.724 4.170 0.002 0.000 0.306 378 I C -0.947 175.276 176.117 0.177 0.000 1.250 378 I CA -1.238 60.153 61.300 0.152 0.000 0.996 378 I CB 2.101 40.245 38.000 0.239 0.000 1.261 378 I HN 0.398 nan 8.210 nan 0.000 0.442 379 I N 3.690 124.385 120.570 0.207 0.000 2.433 379 I HA 0.492 4.663 4.170 0.002 0.000 0.292 379 I C -0.919 175.375 176.117 0.296 0.000 1.001 379 I CA -1.105 60.324 61.300 0.215 0.000 1.119 379 I CB 2.195 40.279 38.000 0.140 0.000 1.289 379 I HN 0.315 nan 8.210 nan 0.000 0.438 380 V N 5.904 126.035 119.914 0.361 0.000 2.378 380 V HA 0.787 4.908 4.120 0.002 0.000 0.288 380 V C 0.040 176.361 176.094 0.378 0.000 1.016 380 V CA -0.238 62.329 62.300 0.444 0.000 0.840 380 V CB 1.205 33.357 31.823 0.549 0.000 0.994 380 V HN 0.861 nan 8.190 nan 0.000 0.431 381 A N 3.662 126.578 122.820 0.159 0.000 2.569 381 A HA 1.086 5.408 4.320 0.002 0.000 0.290 381 A C -0.064 177.336 177.584 -0.307 0.000 1.136 381 A CA -0.105 51.778 52.037 -0.258 0.000 0.710 381 A CB 2.195 21.127 19.000 -0.113 0.000 1.303 381 A HN 1.535 nan 8.150 nan 0.000 0.413 382 G N -0.561 107.891 108.800 -0.580 0.000 2.323 382 G HA2 0.512 4.474 3.960 0.002 0.000 0.291 382 G HA3 0.512 4.474 3.960 0.002 0.000 0.291 382 G C -1.549 173.258 174.900 -0.155 0.000 1.278 382 G CA -0.632 44.361 45.100 -0.179 0.000 0.860 382 G HN 0.767 nan 8.290 nan 0.000 0.504 383 R N -1.093 119.345 120.500 -0.103 0.000 2.803 383 R HA 0.721 5.063 4.340 0.002 0.000 0.276 383 R C -1.234 175.014 176.300 -0.086 0.000 0.978 383 R CA -0.658 55.270 56.100 -0.287 0.000 0.939 383 R CB 2.316 32.273 30.300 -0.573 0.000 1.179 383 R HN 0.400 nan 8.270 nan 0.000 0.472 384 V N 4.465 124.336 119.914 -0.071 0.000 2.384 384 V HA 0.411 4.532 4.120 0.002 0.000 0.287 384 V C -0.060 175.997 176.094 -0.061 0.000 1.020 384 V CA -0.525 61.757 62.300 -0.032 0.000 0.850 384 V CB 1.257 33.098 31.823 0.030 0.000 0.987 384 V HN 0.599 nan 8.190 nan 0.000 0.436 385 V N 1.431 121.314 119.914 -0.053 0.000 3.158 385 V HA 0.870 4.992 4.120 0.002 0.000 0.311 385 V C -0.782 175.315 176.094 0.005 0.000 1.181 385 V CA -0.849 61.433 62.300 -0.029 0.000 1.054 385 V CB 2.304 34.098 31.823 -0.048 0.000 1.085 385 V HN 0.771 nan 8.190 nan 0.000 0.446 386 D N -0.155 120.268 120.400 0.039 0.000 2.487 386 D HA 0.300 4.941 4.640 0.002 0.000 0.262 386 D C 0.700 177.006 176.300 0.010 0.000 1.130 386 D CA -0.552 53.489 54.000 0.067 0.000 1.038 386 D CB 1.214 42.105 40.800 0.151 0.000 1.142 386 D HN 0.614 nan 8.370 nan 0.000 0.575 387 Q N -1.208 118.559 119.800 -0.054 0.000 2.364 387 Q HA -0.146 4.196 4.340 0.002 0.000 0.209 387 Q C 0.891 176.720 176.000 -0.286 0.000 0.977 387 Q CA 1.192 56.867 55.803 -0.214 0.000 0.885 387 Q CB -0.359 28.195 28.738 -0.307 0.000 0.941 387 Q HN 0.515 nan 8.270 nan 0.000 0.464 388 Y N -0.809 119.480 120.300 -0.018 0.000 2.544 388 Y HA 0.133 4.684 4.550 0.003 0.000 0.286 388 Y C 1.691 177.577 175.900 -0.022 0.000 1.141 388 Y CA 0.640 58.727 58.100 -0.021 0.000 1.299 388 Y CB 0.535 38.983 38.460 -0.020 0.000 1.030 388 Y HN 0.206 nan 8.280 nan 0.000 0.543 389 G N 0.411 109.257 108.800 0.076 0.000 2.159 389 G HA2 -0.298 3.664 3.960 0.002 0.000 0.227 389 G HA3 -0.298 3.664 3.960 0.002 0.000 0.227 389 G C 0.256 175.178 174.900 0.037 0.000 0.986 389 G CA 0.003 45.123 45.100 0.033 0.000 0.651 389 G HN 0.326 nan 8.290 nan 0.000 0.523 390 K N 1.262 121.703 120.400 0.068 0.000 2.276 390 K HA 0.523 4.844 4.320 0.002 0.000 0.283 390 K C -2.296 174.318 176.600 0.023 0.000 1.044 390 K CA -1.836 54.479 56.287 0.047 0.000 0.944 390 K CB 1.103 33.641 32.500 0.062 0.000 1.012 390 K HN 0.039 nan 8.250 nan 0.000 0.472 391 P HA -0.014 nan 4.420 nan 0.000 0.272 391 P C -1.201 176.102 177.300 0.006 0.000 1.223 391 P CA -0.438 62.646 63.100 -0.026 0.000 0.784 391 P CB 0.736 32.414 31.700 -0.036 0.000 0.923 392 V N 3.924 123.840 119.914 0.004 0.000 2.266 392 V HA 0.288 4.409 4.120 0.002 0.000 0.271 392 V C -2.128 173.990 176.094 0.039 0.000 1.032 392 V CA -1.868 60.455 62.300 0.039 0.000 0.806 392 V CB 0.976 32.833 31.823 0.056 0.000 1.052 392 V HN 0.541 nan 8.190 nan 0.000 0.449 393 P HA 0.282 nan 4.420 nan 0.000 0.278 393 P C -0.082 177.255 177.300 0.061 0.000 1.238 393 P CA -0.277 62.852 63.100 0.048 0.000 0.794 393 P CB 0.315 32.041 31.700 0.043 0.000 0.955 394 N N -2.201 116.538 118.700 0.065 0.000 2.725 394 N HA -0.158 4.583 4.740 0.002 0.000 0.251 394 N C -0.336 175.243 175.510 0.116 0.000 1.031 394 N CA 0.888 53.987 53.050 0.081 0.000 0.720 394 N CB -1.877 36.655 38.487 0.075 0.000 0.930 394 N HN 0.430 nan 8.380 nan 0.000 0.543 395 T N 0.167 114.789 114.554 0.114 0.000 2.925 395 T HA 0.563 4.914 4.350 0.002 0.000 0.285 395 T C -0.434 174.361 174.700 0.159 0.000 1.021 395 T CA -0.753 61.437 62.100 0.149 0.000 1.042 395 T CB 0.993 69.931 68.868 0.116 0.000 1.037 395 T HN 0.237 nan 8.240 nan 0.000 0.481 396 L N 5.614 126.960 121.223 0.205 0.000 2.281 396 L HA 0.597 4.938 4.340 0.002 0.000 0.285 396 L C -1.027 175.905 176.870 0.104 0.000 1.074 396 L CA -0.047 54.878 54.840 0.142 0.000 0.817 396 L CB 0.547 42.612 42.059 0.011 0.000 1.168 396 L HN 0.358 nan 8.230 nan 0.000 0.434 397 V N 4.994 124.978 119.914 0.117 0.000 2.448 397 V HA 0.557 4.678 4.120 0.002 0.000 0.295 397 V C -0.301 175.939 176.094 0.242 0.000 1.025 397 V CA -0.674 61.727 62.300 0.169 0.000 0.859 397 V CB 1.454 33.355 31.823 0.129 0.000 0.988 397 V HN 0.783 nan 8.190 nan 0.000 0.431 398 E N 4.624 124.912 120.200 0.148 0.000 2.266 398 E HA 0.815 5.166 4.350 0.002 0.000 0.268 398 E C -0.872 175.652 176.600 -0.127 0.000 0.879 398 E CA -0.807 55.640 56.400 0.079 0.000 0.762 398 E CB 2.529 32.298 29.700 0.115 0.000 1.199 398 E HN 0.779 nan 8.360 nan 0.000 0.422 399 M N 0.362 119.769 119.600 -0.321 0.000 2.531 399 M HA 0.793 5.275 4.480 0.002 0.000 0.286 399 M C -1.821 174.428 176.300 -0.085 0.000 1.232 399 M CA -0.669 54.264 55.300 -0.612 0.000 0.877 399 M CB 1.457 33.172 32.600 -1.475 0.000 1.726 399 M HN 0.580 nan 8.290 nan 0.000 0.463 400 W N 0.475 121.593 121.300 -0.304 0.000 3.213 400 W HA 0.836 5.498 4.660 0.003 0.000 0.318 400 W C -1.822 174.664 176.519 -0.055 0.000 1.248 400 W CA -0.465 56.783 57.345 -0.162 0.000 1.187 400 W CB 0.853 30.249 29.460 -0.106 0.000 1.403 400 W HN 1.170 nan 8.180 nan 0.000 0.556 401 Q N 1.440 121.262 119.800 0.037 0.000 2.782 401 Q HA 0.781 5.123 4.340 0.002 0.000 0.308 401 Q C -1.261 174.546 176.000 -0.321 0.000 0.883 401 Q CA -1.186 54.528 55.803 -0.148 0.000 0.755 401 Q CB 1.393 30.024 28.738 -0.178 0.000 1.454 401 Q HN 0.920 nan 8.270 nan 0.000 0.452 402 A N 0.892 123.261 122.820 -0.752 0.000 2.257 402 A HA 0.594 4.915 4.320 0.002 0.000 0.290 402 A C -0.193 177.267 177.584 -0.207 0.000 1.201 402 A CA 0.023 51.598 52.037 -0.771 0.000 0.863 402 A CB -0.045 18.398 19.000 -0.929 0.000 1.256 402 A HN 0.827 nan 8.150 nan 0.000 0.506 403 N N -1.268 117.338 118.700 -0.156 0.000 2.431 403 N HA 0.405 5.146 4.740 0.002 0.000 0.289 403 N C 0.861 176.190 175.510 -0.301 0.000 1.277 403 N CA 0.211 53.079 53.050 -0.303 0.000 0.972 403 N CB 0.069 38.461 38.487 -0.159 0.000 1.143 403 N HN 0.620 nan 8.380 nan 0.000 0.578 404 A N -1.319 121.295 122.820 -0.343 0.000 2.024 404 A HA 0.024 4.345 4.320 0.002 0.000 0.220 404 A C 1.789 179.307 177.584 -0.111 0.000 1.164 404 A CA 1.771 53.667 52.037 -0.236 0.000 0.643 404 A CB -1.460 17.400 19.000 -0.233 0.000 0.806 404 A HN 0.823 nan 8.150 nan 0.000 0.451 405 G N -2.461 106.305 108.800 -0.057 0.000 2.986 405 G HA2 0.392 4.354 3.960 0.002 0.000 0.213 405 G HA3 0.392 4.354 3.960 0.002 0.000 0.213 405 G C 1.004 176.023 174.900 0.198 0.000 1.156 405 G CA 0.468 45.599 45.100 0.052 0.000 0.763 405 G HN 1.629 nan 8.290 nan 0.000 0.547 406 G N -0.502 108.385 108.800 0.144 0.000 2.140 406 G HA2 -0.187 3.775 3.960 0.002 0.000 0.211 406 G HA3 -0.187 3.775 3.960 0.002 0.000 0.211 406 G C 0.066 175.216 174.900 0.417 0.000 1.013 406 G CA 0.053 45.323 45.100 0.284 0.000 0.705 406 G HN 0.640 nan 8.290 nan 0.000 0.508 407 R N -0.118 120.499 120.500 0.195 0.000 2.387 407 R HA 0.700 5.041 4.340 0.002 0.000 0.314 407 R C -0.620 175.712 176.300 0.053 0.000 0.958 407 R CA -1.027 55.214 56.100 0.234 0.000 0.846 407 R CB 0.367 30.760 30.300 0.155 0.000 1.147 407 R HN 0.151 nan 8.270 nan 0.000 0.447 408 Y N 2.195 122.552 120.300 0.096 0.000 2.320 408 Y HA 0.370 4.922 4.550 0.002 0.000 0.324 408 Y C 0.869 176.815 175.900 0.076 0.000 1.190 408 Y CA -0.420 57.709 58.100 0.048 0.000 1.215 408 Y CB 1.342 39.789 38.460 -0.022 0.000 1.221 408 Y HN 0.376 nan 8.280 nan 0.000 0.486 409 R N 3.625 124.236 120.500 0.185 0.000 3.701 409 R HA 0.090 4.432 4.340 0.002 0.000 0.210 409 R C -1.187 175.201 176.300 0.147 0.000 1.598 409 R CA 0.119 56.270 56.100 0.084 0.000 1.427 409 R CB -0.610 29.639 30.300 -0.085 0.000 1.339 409 R HN 0.635 nan 8.270 nan 0.000 0.720 410 H N 1.319 120.438 119.070 0.082 0.000 2.894 410 H HA 0.149 4.707 4.556 0.002 0.000 0.367 410 H C 0.017 175.373 175.328 0.047 0.000 1.144 410 H CA -0.609 55.465 56.048 0.042 0.000 1.180 410 H CB 1.510 31.279 29.762 0.012 0.000 1.758 410 H HN 0.226 nan 8.280 nan 0.000 0.541 411 K N 2.276 122.657 120.400 -0.033 0.000 2.052 411 K HA -0.228 4.094 4.320 0.002 0.000 0.215 411 K C 1.074 177.805 176.600 0.219 0.000 1.053 411 K CA 2.329 58.647 56.287 0.052 0.000 0.934 411 K CB -0.045 32.418 32.500 -0.062 0.000 0.717 411 K HN 0.603 nan 8.250 nan 0.000 0.450 412 N N 0.773 119.749 118.700 0.459 0.000 2.571 412 N HA -0.089 4.652 4.740 0.002 0.000 0.189 412 N C -0.077 175.544 175.510 0.184 0.000 1.154 412 N CA -0.119 53.084 53.050 0.255 0.000 0.907 412 N CB 0.079 38.672 38.487 0.177 0.000 0.977 412 N HN 0.129 nan 8.380 nan 0.000 0.449 413 D N 0.822 121.361 120.400 0.231 0.000 2.380 413 D HA 0.119 4.761 4.640 0.002 0.000 0.230 413 D C 0.440 176.885 176.300 0.241 0.000 1.154 413 D CA -0.300 53.852 54.000 0.252 0.000 0.859 413 D CB 0.536 41.514 40.800 0.298 0.000 1.045 413 D HN -0.110 nan 8.370 nan 0.000 0.495 414 R N 2.986 123.626 120.500 0.234 0.000 2.362 414 R HA 0.024 4.366 4.340 0.002 0.000 0.227 414 R C -0.052 176.381 176.300 0.221 0.000 0.905 414 R CA -0.468 55.742 56.100 0.183 0.000 1.067 414 R CB -0.757 29.623 30.300 0.133 0.000 1.078 414 R HN 0.467 nan 8.270 nan 0.000 0.516 415 Y N 2.513 122.900 120.300 0.145 0.000 2.610 415 Y HA -0.102 4.450 4.550 0.002 0.000 0.332 415 Y C 1.629 177.586 175.900 0.095 0.000 1.201 415 Y CA -0.535 57.625 58.100 0.100 0.000 1.465 415 Y CB 0.682 39.236 38.460 0.156 0.000 1.283 415 Y HN 0.069 nan 8.280 nan 0.000 0.563 416 L N 3.846 124.885 121.223 -0.306 0.000 2.456 416 L HA 0.217 4.559 4.340 0.002 0.000 0.224 416 L C 0.830 177.426 176.870 -0.455 0.000 1.148 416 L CA 0.689 55.342 54.840 -0.312 0.000 0.825 416 L CB -0.687 41.279 42.059 -0.157 0.000 0.937 416 L HN 0.647 nan 8.230 nan 0.000 0.450 417 A N 1.985 124.287 122.820 -0.863 0.000 2.477 417 A HA 0.467 4.788 4.320 0.002 0.000 0.246 417 A C -2.125 175.347 177.584 -0.186 0.000 1.078 417 A CA -1.142 50.624 52.037 -0.452 0.000 0.770 417 A CB -0.513 18.235 19.000 -0.419 0.000 1.011 417 A HN 0.261 nan 8.150 nan 0.000 0.494 418 P HA 0.270 nan 4.420 nan 0.000 0.274 418 P C -0.322 176.974 177.300 -0.007 0.000 1.237 418 P CA -0.220 62.856 63.100 -0.039 0.000 0.793 418 P CB 0.597 32.280 31.700 -0.028 0.000 0.977 419 L N 1.133 122.365 121.223 0.016 0.000 2.466 419 L HA 0.231 4.572 4.340 0.002 0.000 0.257 419 L C 1.026 177.913 176.870 0.028 0.000 1.189 419 L CA 0.024 54.882 54.840 0.031 0.000 0.813 419 L CB 0.186 42.268 42.059 0.039 0.000 1.118 419 L HN 0.374 nan 8.230 nan 0.000 0.471 420 D N 1.702 122.126 120.400 0.040 0.000 2.392 420 D HA 0.210 4.851 4.640 0.002 0.000 0.228 420 D C -1.821 174.537 176.300 0.096 0.000 1.074 420 D CA -1.967 52.067 54.000 0.056 0.000 0.838 420 D CB 1.916 42.745 40.800 0.048 0.000 1.067 420 D HN 0.129 nan 8.370 nan 0.000 0.511 421 P HA -0.134 nan 4.420 nan 0.000 0.217 421 P C 0.061 177.533 177.300 0.287 0.000 1.148 421 P CA 1.214 64.419 63.100 0.175 0.000 0.834 421 P CB 0.242 32.014 31.700 0.120 0.000 0.783 422 N N -2.341 116.508 118.700 0.250 0.000 2.279 422 N HA 0.183 4.924 4.740 0.002 0.000 0.226 422 N C -0.623 175.113 175.510 0.377 0.000 1.126 422 N CA -0.199 53.049 53.050 0.330 0.000 0.846 422 N CB -0.076 38.530 38.487 0.198 0.000 1.050 422 N HN 0.065 nan 8.380 nan 0.000 0.502 423 F N -0.701 119.228 119.950 -0.036 0.000 2.539 423 F HA 0.599 5.128 4.527 0.002 0.000 0.318 423 F C 0.896 176.192 175.800 -0.840 0.000 1.135 423 F CA -0.953 56.891 58.000 -0.260 0.000 0.915 423 F CB 1.432 40.333 39.000 -0.164 0.000 1.176 423 F HN -0.064 nan 8.300 nan 0.000 0.440 424 G N 1.725 109.682 108.800 -1.405 0.000 2.692 424 G HA2 0.389 4.350 3.960 0.002 0.000 0.209 424 G HA3 0.389 4.350 3.960 0.002 0.000 0.209 424 G C 0.967 175.295 174.900 -0.952 0.000 1.166 424 G CA 0.300 44.649 45.100 -1.250 0.000 0.844 424 G HN 1.723 nan 8.290 nan 0.000 0.596 425 G N -1.478 106.622 108.800 -1.166 0.000 2.168 425 G HA2 -0.073 3.888 3.960 0.002 0.000 0.197 425 G HA3 -0.073 3.888 3.960 0.002 0.000 0.197 425 G C -0.110 174.644 174.900 -0.244 0.000 0.997 425 G CA 0.081 44.762 45.100 -0.699 0.000 0.658 425 G HN 1.020 nan 8.290 nan 0.000 0.513 426 V N 0.008 119.803 119.914 -0.199 0.000 2.555 426 V HA 0.954 5.076 4.120 0.002 0.000 0.302 426 V C 0.630 176.693 176.094 -0.051 0.000 1.038 426 V CA -0.023 62.239 62.300 -0.063 0.000 0.887 426 V CB 1.725 33.529 31.823 -0.031 0.000 0.991 426 V HN 1.118 nan 8.190 nan 0.000 0.434 427 G N 3.385 112.146 108.800 -0.065 0.000 2.690 427 G HA2 0.851 4.812 3.960 0.002 0.000 0.293 427 G HA3 0.851 4.812 3.960 0.002 0.000 0.293 427 G C -1.309 173.669 174.900 0.130 0.000 1.399 427 G CA -0.960 44.163 45.100 0.039 0.000 0.890 427 G HN 0.943 nan 8.290 nan 0.000 0.485 428 R N -1.766 119.005 120.500 0.452 0.000 2.710 428 R HA 0.848 5.189 4.340 0.002 0.000 0.270 428 R C -0.754 175.769 176.300 0.373 0.000 1.021 428 R CA -0.692 55.683 56.100 0.458 0.000 0.889 428 R CB 1.367 31.857 30.300 0.317 0.000 1.243 428 R HN 1.598 nan 8.270 nan 0.000 0.464 429 C N -0.042 119.321 119.300 0.105 0.000 3.197 429 C HA 0.650 5.112 4.460 0.002 0.000 0.343 429 C C -1.830 172.953 174.990 -0.345 0.000 1.291 429 C CA -0.999 57.805 59.018 -0.357 0.000 1.191 429 C CB 0.800 28.312 27.740 -0.379 0.000 1.444 429 C HN 0.895 nan 8.230 nan 0.000 0.468 430 L N 2.678 123.600 121.223 -0.501 0.000 2.334 430 L HA 0.773 5.115 4.340 0.002 0.000 0.275 430 L C 1.207 178.025 176.870 -0.088 0.000 1.036 430 L CA 0.803 55.520 54.840 -0.205 0.000 0.807 430 L CB 2.010 43.919 42.059 -0.250 0.000 1.231 430 L HN 1.120 nan 8.230 nan 0.000 0.438 431 T N -0.973 113.593 114.554 0.020 0.000 2.868 431 T HA 0.393 4.744 4.350 0.002 0.000 0.292 431 T C -0.085 174.643 174.700 0.047 0.000 1.028 431 T CA -0.739 61.401 62.100 0.067 0.000 1.059 431 T CB 0.705 69.635 68.868 0.103 0.000 0.991 431 T HN 0.625 nan 8.240 nan 0.000 0.531 432 D N 0.316 120.760 120.400 0.073 0.000 2.451 432 D HA 0.241 4.882 4.640 0.002 0.000 0.259 432 D C 1.193 177.538 176.300 0.074 0.000 1.201 432 D CA -0.838 53.204 54.000 0.070 0.000 1.028 432 D CB 0.037 40.887 40.800 0.084 0.000 1.095 432 D HN 0.378 nan 8.370 nan 0.000 0.539 433 S N -1.150 114.592 115.700 0.070 0.000 2.465 433 S HA -0.121 4.351 4.470 0.002 0.000 0.241 433 S C 0.822 175.464 174.600 0.070 0.000 1.000 433 S CA 0.872 59.109 58.200 0.062 0.000 0.964 433 S CB -0.254 62.978 63.200 0.052 0.000 0.763 433 S HN 0.489 nan 8.310 nan 0.000 0.512 434 D N -0.152 120.316 120.400 0.115 0.000 2.369 434 D HA 0.225 4.867 4.640 0.002 0.000 0.211 434 D C 1.231 177.513 176.300 -0.030 0.000 1.077 434 D CA 0.458 54.536 54.000 0.129 0.000 0.842 434 D CB 0.592 41.574 40.800 0.303 0.000 0.947 434 D HN 0.462 nan 8.370 nan 0.000 0.509 435 G N 1.042 109.820 108.800 -0.036 0.000 2.137 435 G HA2 -0.281 3.680 3.960 0.002 0.000 0.237 435 G HA3 -0.281 3.680 3.960 0.002 0.000 0.237 435 G C -0.192 174.577 174.900 -0.218 0.000 1.002 435 G CA -0.200 44.825 45.100 -0.125 0.000 0.702 435 G HN 0.253 nan 8.290 nan 0.000 0.515 436 Y N -0.045 120.281 120.300 0.043 0.000 2.334 436 Y HA 0.641 5.192 4.550 0.002 0.000 0.328 436 Y C 0.638 176.561 175.900 0.039 0.000 1.130 436 Y CA -0.561 57.543 58.100 0.006 0.000 1.163 436 Y CB 0.985 39.416 38.460 -0.047 0.000 1.207 436 Y HN 0.434 nan 8.280 nan 0.000 0.471 437 Y N -0.863 119.514 120.300 0.128 0.000 2.665 437 Y HA 0.852 5.403 4.550 0.002 0.000 0.336 437 Y C -0.793 175.098 175.900 -0.014 0.000 1.085 437 Y CA -1.465 56.621 58.100 -0.024 0.000 1.096 437 Y CB 1.873 40.309 38.460 -0.040 0.000 1.301 437 Y HN 0.487 nan 8.280 nan 0.000 0.493 438 S N 0.794 116.418 115.700 -0.126 0.000 2.578 438 S HA 0.710 5.181 4.470 0.002 0.000 0.285 438 S C -2.221 172.304 174.600 -0.126 0.000 1.126 438 S CA -0.702 57.446 58.200 -0.087 0.000 0.878 438 S CB 0.441 63.617 63.200 -0.041 0.000 1.091 438 S HN 0.714 nan 8.310 nan 0.000 0.450 439 F N 1.405 121.543 119.950 0.313 0.000 2.650 439 F HA 0.763 5.291 4.527 0.002 0.000 0.320 439 F C 0.263 176.166 175.800 0.171 0.000 1.091 439 F CA -0.787 57.367 58.000 0.257 0.000 0.962 439 F CB 1.975 41.128 39.000 0.256 0.000 1.363 439 F HN 0.759 nan 8.300 nan 0.000 0.482 440 R N 0.879 121.574 120.500 0.326 0.000 2.574 440 R HA 0.676 5.017 4.340 0.002 0.000 0.288 440 R C -1.246 175.161 176.300 0.179 0.000 1.004 440 R CA -0.048 56.168 56.100 0.193 0.000 0.895 440 R CB 2.143 32.500 30.300 0.094 0.000 1.191 440 R HN 0.895 nan 8.270 nan 0.000 0.444 441 T N 2.645 117.299 114.554 0.167 0.000 2.630 441 T HA 0.498 4.850 4.350 0.002 0.000 0.300 441 T C -1.495 173.254 174.700 0.082 0.000 1.261 441 T CA -0.509 61.694 62.100 0.173 0.000 1.060 441 T CB 0.695 69.673 68.868 0.183 0.000 1.670 441 T HN 0.503 nan 8.240 nan 0.000 0.473 442 I N -0.007 120.555 120.570 -0.014 0.000 2.693 442 I HA 0.698 4.870 4.170 0.002 0.000 0.303 442 I C -0.262 175.737 176.117 -0.196 0.000 1.025 442 I CA -1.009 60.197 61.300 -0.157 0.000 1.086 442 I CB 1.406 39.218 38.000 -0.313 0.000 1.268 442 I HN 0.580 nan 8.210 nan 0.000 0.440 443 K N 5.368 125.627 120.400 -0.234 0.000 2.383 443 K HA 0.363 4.685 4.320 0.002 0.000 0.286 443 K C -2.287 174.103 176.600 -0.349 0.000 1.051 443 K CA -1.463 54.599 56.287 -0.375 0.000 0.974 443 K CB 0.498 32.688 32.500 -0.517 0.000 0.968 443 K HN 0.523 nan 8.250 nan 0.000 0.475 444 P HA 0.112 nan 4.420 nan 0.000 0.274 444 P C -0.323 176.866 177.300 -0.186 0.000 1.246 444 P CA -0.410 62.542 63.100 -0.248 0.000 0.795 444 P CB 0.922 32.478 31.700 -0.239 0.000 1.006 445 G N 0.759 109.498 108.800 -0.102 0.000 2.462 445 G HA2 0.539 4.500 3.960 0.002 0.000 0.319 445 G HA3 0.539 4.500 3.960 0.002 0.000 0.319 445 G C -2.709 172.272 174.900 0.136 0.000 1.171 445 G CA -1.669 43.438 45.100 0.012 0.000 0.920 445 G HN 0.297 nan 8.290 nan 0.000 0.499 446 P HA 0.137 nan 4.420 nan 0.000 0.268 446 P C -1.329 176.261 177.300 0.484 0.000 1.208 446 P CA 0.106 63.410 63.100 0.341 0.000 0.777 446 P CB 0.391 32.260 31.700 0.282 0.000 0.875 447 Y N 2.817 123.313 120.300 0.327 0.000 2.373 447 Y HA 0.462 5.013 4.550 0.002 0.000 0.336 447 Y C -2.741 173.119 175.900 -0.066 0.000 0.979 447 Y CA -2.834 55.326 58.100 0.099 0.000 1.080 447 Y CB 1.858 40.428 38.460 0.185 0.000 1.190 447 Y HN 0.267 nan 8.280 nan 0.000 0.446 448 P HA 0.209 nan 4.420 nan 0.000 0.285 448 P C -1.254 175.526 177.300 -0.867 0.000 1.259 448 P CA 0.129 62.365 63.100 -1.439 0.000 0.794 448 P CB 0.693 31.172 31.700 -2.033 0.000 0.940 449 W N 2.373 123.245 121.300 -0.712 0.000 3.083 449 W HA 0.459 5.120 4.660 0.002 0.000 0.333 449 W C -0.986 175.383 176.519 -0.250 0.000 1.217 449 W CA -1.305 55.808 57.345 -0.385 0.000 1.170 449 W CB 0.620 30.017 29.460 -0.104 0.000 1.437 449 W HN 0.185 nan 8.180 nan 0.000 0.557 450 R N 2.885 123.278 120.500 -0.179 0.000 2.612 450 R HA 0.094 4.436 4.340 0.002 0.000 0.273 450 R C -0.132 175.927 176.300 -0.402 0.000 1.376 450 R CA 0.135 56.065 56.100 -0.283 0.000 1.171 450 R CB 0.074 30.297 30.300 -0.128 0.000 1.151 450 R HN 0.493 nan 8.270 nan 0.000 0.560 451 N N 0.987 119.248 118.700 -0.731 0.000 2.833 451 N HA 0.149 4.890 4.740 0.002 0.000 0.168 451 N C 0.553 175.811 175.510 -0.420 0.000 1.383 451 N CA 0.340 52.958 53.050 -0.719 0.000 1.103 451 N CB 0.149 37.809 38.487 -1.379 0.000 1.235 451 N HN 0.372 nan 8.380 nan 0.000 0.437 452 G N -0.351 108.191 108.800 -0.429 0.000 2.588 452 G HA2 0.314 4.275 3.960 0.002 0.000 0.281 452 G HA3 0.314 4.275 3.960 0.002 0.000 0.281 452 G C -1.814 172.938 174.900 -0.246 0.000 1.236 452 G CA -0.709 44.245 45.100 -0.243 0.000 0.969 452 G HN 0.341 nan 8.290 nan 0.000 0.504 453 P HA -0.001 nan 4.420 nan 0.000 0.226 453 P C 0.379 177.604 177.300 -0.126 0.000 1.153 453 P CA 1.028 64.050 63.100 -0.129 0.000 0.777 453 P CB 0.359 32.014 31.700 -0.075 0.000 0.794 454 N N -0.328 118.301 118.700 -0.118 0.000 2.639 454 N HA 0.069 4.811 4.740 0.002 0.000 0.265 454 N C -1.559 173.955 175.510 0.007 0.000 1.689 454 N CA -0.198 52.833 53.050 -0.033 0.000 0.813 454 N CB -0.164 38.375 38.487 0.086 0.000 1.353 454 N HN -0.304 nan 8.380 nan 0.000 0.510 455 D N 0.370 120.635 120.400 -0.225 0.000 2.175 455 D HA 0.397 5.039 4.640 0.002 0.000 0.248 455 D C -0.669 175.543 176.300 -0.146 0.000 1.047 455 D CA 0.329 54.231 54.000 -0.164 0.000 0.883 455 D CB 0.750 41.217 40.800 -0.555 0.000 1.180 455 D HN 0.247 nan 8.370 nan 0.000 0.438 456 W N 1.770 123.197 121.300 0.212 0.000 2.900 456 W HA 0.310 4.971 4.660 0.002 0.000 0.336 456 W C 0.143 176.823 176.519 0.268 0.000 1.064 456 W CA -0.888 56.604 57.345 0.245 0.000 1.237 456 W CB 1.153 30.666 29.460 0.088 0.000 1.391 456 W HN -0.100 nan 8.180 nan 0.000 0.468 457 R N 2.696 123.426 120.500 0.383 0.000 2.490 457 R HA 0.323 4.664 4.340 0.002 0.000 0.280 457 R C -2.226 174.208 176.300 0.224 0.000 1.077 457 R CA -2.136 54.021 56.100 0.096 0.000 1.065 457 R CB -0.092 30.149 30.300 -0.099 0.000 1.003 457 R HN 0.098 nan 8.270 nan 0.000 0.470 458 P HA 0.017 nan 4.420 nan 0.000 0.270 458 P C -0.664 176.857 177.300 0.369 0.000 1.223 458 P CA -0.099 63.114 63.100 0.189 0.000 0.785 458 P CB 0.489 32.233 31.700 0.073 0.000 0.923 459 A N 2.593 125.599 122.820 0.309 0.000 2.540 459 A HA 0.304 4.625 4.320 0.002 0.000 0.239 459 A C 0.302 178.164 177.584 0.463 0.000 1.061 459 A CA 0.673 52.887 52.037 0.294 0.000 0.758 459 A CB -0.730 18.332 19.000 0.103 0.000 0.991 459 A HN 0.771 nan 8.150 nan 0.000 0.502 460 H N -0.281 118.855 119.070 0.110 0.000 3.017 460 H HA 0.666 5.224 4.556 0.002 0.000 0.346 460 H C -1.826 173.342 175.328 -0.267 0.000 1.286 460 H CA -1.247 54.707 56.048 -0.156 0.000 1.120 460 H CB 0.840 30.401 29.762 -0.337 0.000 1.860 460 H HN 0.463 nan 8.280 nan 0.000 0.542 461 I N 1.984 122.266 120.570 -0.479 0.000 2.509 461 I HA 0.211 4.383 4.170 0.002 0.000 0.293 461 I C -0.097 175.674 176.117 -0.576 0.000 1.020 461 I CA -0.759 60.260 61.300 -0.469 0.000 1.088 461 I CB 1.968 39.808 38.000 -0.266 0.000 1.267 461 I HN 0.443 nan 8.210 nan 0.000 0.430 462 H N 5.401 124.015 119.070 -0.759 0.000 2.548 462 H HA 0.391 4.948 4.556 0.003 0.000 0.331 462 H C -1.195 173.548 175.328 -0.975 0.000 1.093 462 H CA 0.179 55.599 56.048 -1.046 0.000 1.367 462 H CB 1.406 29.897 29.762 -2.119 0.000 1.455 462 H HN 0.291 nan 8.280 nan 0.000 0.519 463 F N 0.056 119.697 119.950 -0.516 0.000 2.563 463 F HA 0.458 4.986 4.527 0.003 0.000 0.316 463 F C 0.547 176.345 175.800 -0.003 0.000 1.076 463 F CA -0.602 57.269 58.000 -0.215 0.000 0.921 463 F CB 2.450 41.399 39.000 -0.085 0.000 1.209 463 F HN 0.548 nan 8.300 nan 0.000 0.462 464 G N 3.109 112.085 108.800 0.294 0.000 2.666 464 G HA2 0.687 4.648 3.960 0.002 0.000 0.303 464 G HA3 0.687 4.648 3.960 0.002 0.000 0.303 464 G C -1.806 173.222 174.900 0.213 0.000 1.412 464 G CA -0.488 44.780 45.100 0.279 0.000 0.979 464 G HN 0.425 nan 8.290 nan 0.000 0.507 465 I N 1.766 122.439 120.570 0.172 0.000 2.466 465 I HA 0.289 4.460 4.170 0.002 0.000 0.289 465 I C 1.269 177.452 176.117 0.110 0.000 1.026 465 I CA -0.675 60.706 61.300 0.134 0.000 1.078 465 I CB 2.230 40.298 38.000 0.112 0.000 1.249 465 I HN 0.550 nan 8.210 nan 0.000 0.429 466 S N 4.149 119.921 115.700 0.121 0.000 2.336 466 S HA 0.397 4.869 4.470 0.002 0.000 0.216 466 S C 1.155 175.819 174.600 0.106 0.000 1.032 466 S CA 0.513 58.799 58.200 0.144 0.000 0.973 466 S CB -0.652 62.709 63.200 0.269 0.000 0.888 466 S HN 1.456 nan 8.310 nan 0.000 0.455 467 G N 1.681 110.547 108.800 0.111 0.000 2.782 467 G HA2 -0.127 3.834 3.960 0.002 0.000 0.228 467 G HA3 -0.127 3.834 3.960 0.002 0.000 0.228 467 G C -2.054 172.892 174.900 0.076 0.000 1.372 467 G CA -0.271 44.878 45.100 0.080 0.000 0.862 467 G HN 0.366 nan 8.290 nan 0.000 0.547 468 P HA 0.101 nan 4.420 nan 0.000 0.223 468 P C 0.974 178.299 177.300 0.042 0.000 1.151 468 P CA 2.000 65.162 63.100 0.103 0.000 0.787 468 P CB 0.005 31.855 31.700 0.249 0.000 0.788 469 S N -1.523 114.119 115.700 -0.097 0.000 2.671 469 S HA 0.406 4.877 4.470 0.002 0.000 0.277 469 S C 0.875 175.375 174.600 -0.166 0.000 1.165 469 S CA -0.751 57.354 58.200 -0.159 0.000 0.822 469 S CB 0.518 63.530 63.200 -0.314 0.000 1.150 469 S HN 0.002 nan 8.310 nan 0.000 0.479 470 I N -1.471 119.026 120.570 -0.122 0.000 3.001 470 I HA 0.280 4.452 4.170 0.002 0.000 0.268 470 I C 2.008 178.051 176.117 -0.124 0.000 1.267 470 I CA 0.883 62.136 61.300 -0.078 0.000 1.472 470 I CB -0.535 37.444 38.000 -0.036 0.000 1.089 470 I HN 0.653 nan 8.210 nan 0.000 0.468 471 A N 1.799 124.478 122.820 -0.236 0.000 2.014 471 A HA -0.102 4.219 4.320 0.002 0.000 0.218 471 A C 2.425 179.839 177.584 -0.282 0.000 1.163 471 A CA 1.914 53.785 52.037 -0.276 0.000 0.652 471 A CB -1.032 17.703 19.000 -0.443 0.000 0.808 471 A HN 0.620 nan 8.150 nan 0.000 0.449 472 T N -2.442 111.910 114.554 -0.337 0.000 3.051 472 T HA 0.125 4.477 4.350 0.002 0.000 0.255 472 T C 0.905 175.570 174.700 -0.059 0.000 1.085 472 T CA 0.500 62.485 62.100 -0.191 0.000 1.109 472 T CB -0.360 68.395 68.868 -0.188 0.000 0.921 472 T HN 0.325 nan 8.240 nan 0.000 0.488 473 K N 1.569 121.944 120.400 -0.043 0.000 2.527 473 K HA 0.312 4.633 4.320 0.002 0.000 0.278 473 K C -0.765 175.854 176.600 0.031 0.000 0.981 473 K CA -0.199 56.099 56.287 0.018 0.000 1.009 473 K CB 0.014 32.532 32.500 0.031 0.000 0.895 473 K HN 0.384 nan 8.250 nan 0.000 0.493 474 L N 4.391 125.655 121.223 0.068 0.000 2.556 474 L HA 0.562 4.904 4.340 0.002 0.000 0.257 474 L C -1.717 175.228 176.870 0.125 0.000 0.955 474 L CA -0.492 54.399 54.840 0.084 0.000 0.850 474 L CB 1.648 43.767 42.059 0.099 0.000 1.398 474 L HN 0.790 nan 8.230 nan 0.000 0.412 475 I N 2.837 123.484 120.570 0.129 0.000 2.509 475 I HA 0.656 4.827 4.170 0.002 0.000 0.293 475 I C -0.323 175.877 176.117 0.139 0.000 1.020 475 I CA -0.232 61.171 61.300 0.172 0.000 1.088 475 I CB 2.212 40.339 38.000 0.212 0.000 1.267 475 I HN 0.715 nan 8.210 nan 0.000 0.430 476 T N 4.434 119.062 114.554 0.123 0.000 2.645 476 T HA 0.485 4.837 4.350 0.002 0.000 0.300 476 T C -1.821 172.836 174.700 -0.072 0.000 1.210 476 T CA -0.455 61.679 62.100 0.056 0.000 1.034 476 T CB 1.906 70.832 68.868 0.098 0.000 1.537 476 T HN 0.601 nan 8.240 nan 0.000 0.492 477 Q N 0.951 120.618 119.800 -0.222 0.000 2.359 477 Q HA 0.589 4.931 4.340 0.002 0.000 0.274 477 Q C -1.377 174.131 176.000 -0.821 0.000 1.074 477 Q CA -0.761 54.705 55.803 -0.561 0.000 0.810 477 Q CB 3.049 31.348 28.738 -0.731 0.000 1.342 477 Q HN 0.647 nan 8.270 nan 0.000 0.427 478 L N 1.790 122.437 121.223 -0.960 0.000 2.322 478 L HA 0.584 4.925 4.340 0.002 0.000 0.279 478 L C -1.669 174.478 176.870 -1.206 0.000 1.036 478 L CA -0.538 53.551 54.840 -1.251 0.000 0.807 478 L CB 0.694 41.904 42.059 -1.416 0.000 1.226 478 L HN 0.613 nan 8.230 nan 0.000 0.433 479 Y N 2.825 122.748 120.300 -0.628 0.000 2.562 479 Y HA 0.525 5.077 4.550 0.003 0.000 0.343 479 Y C -0.685 174.834 175.900 -0.636 0.000 1.025 479 Y CA -0.714 57.109 58.100 -0.463 0.000 1.082 479 Y CB 1.618 39.953 38.460 -0.208 0.000 1.264 479 Y HN 0.356 nan 8.280 nan 0.000 0.478 480 F N 0.316 120.262 119.950 -0.007 0.000 2.408 480 F HA 0.292 4.821 4.527 0.002 0.000 0.344 480 F C 0.538 176.358 175.800 0.033 0.000 1.112 480 F CA -1.113 56.830 58.000 -0.096 0.000 1.096 480 F CB 0.987 39.825 39.000 -0.270 0.000 1.129 480 F HN 0.438 nan 8.300 nan 0.000 0.486 481 E N 1.518 121.881 120.200 0.272 0.000 2.568 481 E HA 0.213 4.564 4.350 0.002 0.000 0.262 481 E C 1.222 177.933 176.600 0.185 0.000 0.961 481 E CA 1.215 57.747 56.400 0.219 0.000 0.945 481 E CB 0.240 30.106 29.700 0.277 0.000 0.924 481 E HN 0.916 nan 8.360 nan 0.000 0.467 482 G N 4.065 112.935 108.800 0.116 0.000 2.234 482 G HA2 -0.308 3.653 3.960 0.002 0.000 0.260 482 G HA3 -0.308 3.653 3.960 0.002 0.000 0.260 482 G C 0.131 175.067 174.900 0.060 0.000 0.987 482 G CA 0.203 45.351 45.100 0.080 0.000 0.625 482 G HN 0.729 nan 8.290 nan 0.000 0.532 483 D N 1.869 122.316 120.400 0.078 0.000 2.426 483 D HA 0.216 4.858 4.640 0.002 0.000 0.261 483 D C 0.060 176.368 176.300 0.014 0.000 1.245 483 D CA -0.815 53.218 54.000 0.055 0.000 0.917 483 D CB 1.175 42.036 40.800 0.101 0.000 1.123 483 D HN 0.268 nan 8.370 nan 0.000 0.508 484 P HA -0.085 nan 4.420 nan 0.000 0.226 484 P C 1.610 178.896 177.300 -0.024 0.000 1.153 484 P CA 0.514 63.604 63.100 -0.016 0.000 0.777 484 P CB 0.340 32.026 31.700 -0.022 0.000 0.794 485 L N -1.090 120.123 121.223 -0.016 0.000 2.313 485 L HA -0.015 4.327 4.340 0.002 0.000 0.214 485 L C 2.608 179.449 176.870 -0.048 0.000 1.119 485 L CA 0.463 55.300 54.840 -0.006 0.000 0.809 485 L CB -0.626 41.457 42.059 0.040 0.000 0.933 485 L HN -0.141 nan 8.230 nan 0.000 0.449 486 I N 0.870 121.382 120.570 -0.097 0.000 2.118 486 I HA -0.248 3.923 4.170 0.002 0.000 0.241 486 I C -0.264 175.744 176.117 -0.181 0.000 1.070 486 I CA 1.649 62.821 61.300 -0.214 0.000 1.327 486 I CB -1.674 36.194 38.000 -0.220 0.000 1.034 486 I HN 0.263 nan 8.210 nan 0.000 0.405 487 P HA -0.109 nan 4.420 nan 0.000 0.226 487 P C 1.540 178.804 177.300 -0.060 0.000 1.153 487 P CA 1.506 64.557 63.100 -0.083 0.000 0.777 487 P CB -0.080 31.587 31.700 -0.056 0.000 0.794 488 M N -2.068 117.506 119.600 -0.042 0.000 2.502 488 M HA 0.058 4.539 4.480 0.002 0.000 0.243 488 M C 0.663 176.970 176.300 0.013 0.000 1.130 488 M CA 0.015 55.312 55.300 -0.006 0.000 1.055 488 M CB -0.138 32.473 32.600 0.020 0.000 1.457 488 M HN -0.108 nan 8.290 nan 0.000 0.488 489 C N 3.178 122.462 119.300 -0.025 0.000 2.482 489 C HA 0.209 4.670 4.460 0.002 0.000 0.378 489 C C -0.991 173.991 174.990 -0.013 0.000 1.284 489 C CA -1.655 57.362 59.018 -0.002 0.000 1.826 489 C CB 0.339 28.019 27.740 -0.100 0.000 2.473 489 C HN 0.259 nan 8.230 nan 0.000 0.562 490 P HA -0.102 nan 4.420 nan 0.000 0.217 490 P C 1.494 178.781 177.300 -0.022 0.000 1.150 490 P CA 1.588 64.733 63.100 0.075 0.000 0.832 490 P CB 0.026 31.826 31.700 0.167 0.000 0.787 491 I N -1.118 119.349 120.570 -0.171 0.000 2.252 491 I HA -0.183 3.989 4.170 0.002 0.000 0.245 491 I C 2.260 178.255 176.117 -0.204 0.000 1.102 491 I CA 1.228 62.294 61.300 -0.389 0.000 1.385 491 I CB -0.672 36.953 38.000 -0.625 0.000 1.064 491 I HN -0.181 nan 8.210 nan 0.000 0.414 492 V N 1.086 120.875 119.914 -0.208 0.000 2.287 492 V HA -0.291 3.830 4.120 0.002 0.000 0.248 492 V C 2.168 178.179 176.094 -0.138 0.000 1.053 492 V CA 1.845 64.016 62.300 -0.216 0.000 1.027 492 V CB -0.711 30.878 31.823 -0.390 0.000 0.646 492 V HN 0.405 nan 8.190 nan 0.000 0.447 493 K N 1.040 121.376 120.400 -0.105 0.000 2.574 493 K HA -0.087 4.234 4.320 0.002 0.000 0.193 493 K C 2.095 178.677 176.600 -0.030 0.000 1.035 493 K CA 1.199 57.448 56.287 -0.063 0.000 0.982 493 K CB -0.289 32.188 32.500 -0.039 0.000 0.795 493 K HN 0.677 nan 8.250 nan 0.000 0.491 494 S N 0.736 116.425 115.700 -0.019 0.000 2.474 494 S HA -0.064 4.407 4.470 0.002 0.000 0.235 494 S C 0.878 175.478 174.600 -0.001 0.000 0.997 494 S CA 0.414 58.632 58.200 0.030 0.000 0.949 494 S CB -0.403 62.845 63.200 0.080 0.000 0.766 494 S HN 0.172 nan 8.310 nan 0.000 0.517 495 I N 1.908 122.447 120.570 -0.051 0.000 2.301 495 I HA 0.332 4.503 4.170 0.002 0.000 0.292 495 I C 1.373 177.423 176.117 -0.112 0.000 1.046 495 I CA -0.383 60.853 61.300 -0.107 0.000 1.282 495 I CB 1.181 39.077 38.000 -0.174 0.000 1.409 495 I HN 0.191 nan 8.210 nan 0.000 0.484 496 A N 5.390 128.155 122.820 -0.092 0.000 1.929 496 A HA -0.144 4.177 4.320 0.002 0.000 0.216 496 A C 1.119 178.647 177.584 -0.094 0.000 1.176 496 A CA 0.902 52.898 52.037 -0.067 0.000 0.628 496 A CB -0.383 18.601 19.000 -0.027 0.000 0.816 496 A HN 0.813 nan 8.150 nan 0.000 0.444 497 N N 0.222 118.824 118.700 -0.163 0.000 2.422 497 N HA 0.224 4.965 4.740 0.002 0.000 0.264 497 N C -1.784 173.598 175.510 -0.214 0.000 1.063 497 N CA -1.740 51.209 53.050 -0.168 0.000 0.959 497 N CB 1.508 39.891 38.487 -0.174 0.000 1.087 497 N HN -0.018 nan 8.380 nan 0.000 0.483 498 P HA -0.120 nan 4.420 nan 0.000 0.220 498 P C 0.285 177.526 177.300 -0.098 0.000 1.148 498 P CA 1.245 64.286 63.100 -0.099 0.000 0.803 498 P CB 0.326 31.998 31.700 -0.048 0.000 0.782 499 E N 0.300 120.458 120.200 -0.071 0.000 2.150 499 E HA -0.083 4.269 4.350 0.002 0.000 0.193 499 E C 2.260 178.810 176.600 -0.083 0.000 0.985 499 E CA 1.424 57.840 56.400 0.026 0.000 0.814 499 E CB -0.815 29.014 29.700 0.214 0.000 0.752 499 E HN 0.206 nan 8.360 nan 0.000 0.466 500 A N 0.381 122.867 122.820 -0.556 0.000 1.968 500 A HA -0.093 4.228 4.320 0.002 0.000 0.217 500 A C 2.393 179.761 177.584 -0.360 0.000 1.169 500 A CA 0.865 52.358 52.037 -0.905 0.000 0.638 500 A CB -0.456 17.507 19.000 -1.728 0.000 0.812 500 A HN 0.139 nan 8.150 nan 0.000 0.446 501 V N 0.120 119.876 119.914 -0.262 0.000 2.343 501 V HA -0.264 3.857 4.120 0.002 0.000 0.247 501 V C 2.659 178.729 176.094 -0.040 0.000 1.051 501 V CA 1.979 64.199 62.300 -0.133 0.000 1.036 501 V CB -0.722 31.022 31.823 -0.132 0.000 0.654 501 V HN 0.525 nan 8.190 nan 0.000 0.451 502 Q N -0.247 119.539 119.800 -0.024 0.000 2.248 502 Q HA -0.260 4.082 4.340 0.002 0.000 0.208 502 Q C 2.199 178.243 176.000 0.072 0.000 0.984 502 Q CA 1.538 57.360 55.803 0.032 0.000 0.875 502 Q CB -0.394 28.369 28.738 0.042 0.000 0.910 502 Q HN 0.689 nan 8.270 nan 0.000 0.433 503 Q N -0.394 119.450 119.800 0.074 0.000 2.436 503 Q HA 0.004 4.346 4.340 0.002 0.000 0.209 503 Q C 1.562 177.656 176.000 0.157 0.000 0.965 503 Q CA 0.410 56.273 55.803 0.100 0.000 0.910 503 Q CB 0.224 29.038 28.738 0.125 0.000 0.980 503 Q HN 0.369 nan 8.270 nan 0.000 0.491 504 L N 0.048 121.377 121.223 0.177 0.000 2.607 504 L HA 0.213 4.555 4.340 0.002 0.000 0.228 504 L C 0.411 177.397 176.870 0.195 0.000 1.123 504 L CA -0.105 54.888 54.840 0.256 0.000 0.890 504 L CB 0.405 42.597 42.059 0.222 0.000 1.103 504 L HN 0.087 nan 8.230 nan 0.000 0.468 505 I N 1.043 121.718 120.570 0.175 0.000 2.312 505 I HA 0.246 4.417 4.170 0.002 0.000 0.291 505 I C 0.653 176.847 176.117 0.128 0.000 1.031 505 I CA -0.327 61.035 61.300 0.103 0.000 1.293 505 I CB 1.322 39.381 38.000 0.099 0.000 1.403 505 I HN -0.035 nan 8.210 nan 0.000 0.484 506 A N 7.932 130.750 122.820 -0.004 0.000 2.401 506 A HA 0.392 4.713 4.320 0.002 0.000 0.259 506 A C -0.091 177.671 177.584 0.297 0.000 1.103 506 A CA -0.525 51.595 52.037 0.140 0.000 0.789 506 A CB 0.271 19.218 19.000 -0.090 0.000 1.035 506 A HN 0.562 nan 8.150 nan 0.000 0.491 507 K N 2.236 122.811 120.400 0.292 0.000 2.183 507 K HA 0.293 4.614 4.320 0.002 0.000 0.274 507 K C -0.446 176.242 176.600 0.146 0.000 1.009 507 K CA -0.743 55.678 56.287 0.224 0.000 0.888 507 K CB 1.671 34.247 32.500 0.127 0.000 1.078 507 K HN 0.619 nan 8.250 nan 0.000 0.459 508 L N 2.292 123.521 121.223 0.010 0.000 2.525 508 L HA -0.038 4.304 4.340 0.002 0.000 0.278 508 L C -0.107 176.635 176.870 -0.214 0.000 1.218 508 L CA 0.872 55.457 54.840 -0.425 0.000 0.878 508 L CB 0.110 42.015 42.059 -0.256 0.000 1.127 508 L HN 0.501 nan 8.230 nan 0.000 0.492 509 D N 4.913 125.154 120.400 -0.264 0.000 2.432 509 D HA 0.180 4.821 4.640 0.002 0.000 0.265 509 D C 0.809 177.045 176.300 -0.107 0.000 1.160 509 D CA -0.370 53.562 54.000 -0.114 0.000 0.911 509 D CB 0.730 41.498 40.800 -0.053 0.000 1.052 509 D HN 0.500 nan 8.370 nan 0.000 0.508 510 M N 1.300 120.847 119.600 -0.088 0.000 2.159 510 M HA -0.097 4.384 4.480 0.002 0.000 0.263 510 M C 1.206 177.479 176.300 -0.044 0.000 1.063 510 M CA 0.883 56.143 55.300 -0.066 0.000 1.110 510 M CB -0.623 31.947 32.600 -0.051 0.000 1.374 510 M HN 0.341 nan 8.290 nan 0.000 0.411 511 N N 0.459 119.136 118.700 -0.037 0.000 2.453 511 N HA -0.124 4.617 4.740 0.002 0.000 0.183 511 N C 1.023 176.515 175.510 -0.030 0.000 1.041 511 N CA 0.869 53.902 53.050 -0.029 0.000 0.900 511 N CB -0.370 38.102 38.487 -0.025 0.000 0.961 511 N HN 0.373 nan 8.380 nan 0.000 0.443 512 N N 0.099 118.780 118.700 -0.032 0.000 2.205 512 N HA 0.174 4.915 4.740 0.002 0.000 0.201 512 N C -0.444 175.056 175.510 -0.016 0.000 1.128 512 N CA -0.210 52.825 53.050 -0.025 0.000 0.867 512 N CB 0.432 38.906 38.487 -0.022 0.000 0.996 512 N HN 0.103 nan 8.380 nan 0.000 0.503 513 A N 0.133 122.939 122.820 -0.023 0.000 2.351 513 A HA 0.423 4.745 4.320 0.002 0.000 0.257 513 A C -0.278 177.301 177.584 -0.008 0.000 1.087 513 A CA -0.328 51.700 52.037 -0.015 0.000 0.798 513 A CB 0.209 19.192 19.000 -0.030 0.000 1.033 513 A HN 0.260 nan 8.150 nan 0.000 0.488 514 N N 1.773 120.473 118.700 0.001 0.000 2.485 514 N HA 0.393 5.134 4.740 0.002 0.000 0.243 514 N C -2.873 172.636 175.510 -0.001 0.000 0.987 514 N CA -1.509 51.542 53.050 0.002 0.000 0.940 514 N CB 0.926 39.418 38.487 0.009 0.000 1.122 514 N HN 0.273 nan 8.380 nan 0.000 0.509 515 P HA -0.043 nan 4.420 nan 0.000 0.263 515 P C 0.446 177.744 177.300 -0.003 0.000 1.175 515 P CA 0.360 63.457 63.100 -0.005 0.000 0.761 515 P CB 0.377 32.073 31.700 -0.006 0.000 0.794 516 M N -0.415 119.183 119.600 -0.003 0.000 2.872 516 M HA -0.257 4.224 4.480 0.002 0.000 0.183 516 M C 0.395 176.695 176.300 -0.000 0.000 0.631 516 M CA 1.430 56.728 55.300 -0.002 0.000 0.672 516 M CB -2.147 30.452 32.600 -0.002 0.000 2.432 516 M HN 0.473 nan 8.290 nan 0.000 0.376 517 D N -0.325 120.076 120.400 0.002 0.000 3.195 517 D HA 0.266 4.908 4.640 0.002 0.000 0.245 517 D C 0.319 176.623 176.300 0.008 0.000 1.462 517 D CA 1.667 55.670 54.000 0.005 0.000 1.259 517 D CB 0.846 41.650 40.800 0.008 0.000 1.199 517 D HN 0.605 nan 8.370 nan 0.000 0.345 518 C N 0.162 119.470 119.300 0.012 0.000 3.285 518 C HA 0.749 5.211 4.460 0.002 0.000 0.325 518 C C -0.285 174.717 174.990 0.020 0.000 1.304 518 C CA -1.302 57.728 59.018 0.021 0.000 1.319 518 C CB 0.217 27.978 27.740 0.035 0.000 1.640 518 C HN 0.301 nan 8.230 nan 0.000 0.477 519 L N 1.642 122.882 121.223 0.029 0.000 2.472 519 L HA 0.823 5.165 4.340 0.002 0.000 0.256 519 L C 0.645 177.532 176.870 0.029 0.000 1.111 519 L CA -0.038 54.804 54.840 0.003 0.000 0.800 519 L CB 1.235 43.296 42.059 0.002 0.000 1.286 519 L HN 1.124 nan 8.230 nan 0.000 0.479 520 A N 0.075 122.860 122.820 -0.058 0.000 2.549 520 A HA 0.697 5.018 4.320 0.002 0.000 0.297 520 A C -1.923 175.554 177.584 -0.179 0.000 1.061 520 A CA -0.359 51.681 52.037 0.005 0.000 0.690 520 A CB 1.105 20.113 19.000 0.014 0.000 1.287 520 A HN 0.471 nan 8.150 nan 0.000 0.402 521 Y N 0.231 120.619 120.300 0.146 0.000 2.429 521 Y HA 0.691 5.242 4.550 0.002 0.000 0.342 521 Y C 0.409 176.396 175.900 0.146 0.000 1.004 521 Y CA -0.425 57.773 58.100 0.163 0.000 1.075 521 Y CB 2.044 40.644 38.460 0.233 0.000 1.214 521 Y HN 0.770 nan 8.280 nan 0.000 0.455 522 R N 2.791 123.440 120.500 0.248 0.000 2.338 522 R HA 0.511 4.852 4.340 0.002 0.000 0.317 522 R C -2.244 174.228 176.300 0.287 0.000 0.968 522 R CA -0.534 55.682 56.100 0.194 0.000 0.849 522 R CB 0.314 30.683 30.300 0.114 0.000 1.128 522 R HN 0.536 nan 8.270 nan 0.000 0.448 523 F N 4.624 124.617 119.950 0.073 0.000 2.828 523 F HA 0.409 4.937 4.527 0.002 0.000 0.355 523 F C -1.328 174.513 175.800 0.068 0.000 1.200 523 F CA -1.044 56.975 58.000 0.032 0.000 1.062 523 F CB 1.129 40.106 39.000 -0.037 0.000 1.351 523 F HN 0.562 nan 8.300 nan 0.000 0.504 524 D N 6.071 126.277 120.400 -0.323 0.000 2.253 524 D HA 0.506 5.147 4.640 0.002 0.000 0.249 524 D C -0.147 175.813 176.300 -0.567 0.000 1.049 524 D CA 0.105 53.927 54.000 -0.296 0.000 0.929 524 D CB 2.437 43.145 40.800 -0.154 0.000 1.176 524 D HN 0.404 nan 8.370 nan 0.000 0.437 525 I N 0.674 121.026 120.570 -0.363 0.000 2.509 525 I HA 0.285 4.456 4.170 0.002 0.000 0.293 525 I C -0.568 175.455 176.117 -0.157 0.000 1.020 525 I CA -1.005 60.096 61.300 -0.333 0.000 1.088 525 I CB 2.288 40.122 38.000 -0.276 0.000 1.267 525 I HN -0.100 nan 8.210 nan 0.000 0.430 526 V N 6.634 126.483 119.914 -0.109 0.000 2.378 526 V HA 0.467 4.588 4.120 0.002 0.000 0.288 526 V C 0.046 176.136 176.094 -0.006 0.000 1.016 526 V CA -0.487 61.781 62.300 -0.054 0.000 0.840 526 V CB 1.515 33.302 31.823 -0.061 0.000 0.994 526 V HN 0.485 nan 8.190 nan 0.000 0.431 527 L N 3.656 124.890 121.223 0.018 0.000 2.365 527 L HA 0.636 4.978 4.340 0.002 0.000 0.267 527 L C 0.652 177.566 176.870 0.075 0.000 1.033 527 L CA -1.117 53.756 54.840 0.056 0.000 0.802 527 L CB 0.991 43.087 42.059 0.063 0.000 1.267 527 L HN 0.511 nan 8.230 nan 0.000 0.457 528 R N 0.359 120.924 120.500 0.107 0.000 2.583 528 R HA 0.102 4.443 4.340 0.002 0.000 0.274 528 R C 0.270 176.708 176.300 0.231 0.000 0.998 528 R CA 0.010 56.201 56.100 0.152 0.000 1.081 528 R CB -0.087 30.326 30.300 0.189 0.000 0.940 528 R HN 0.803 nan 8.270 nan 0.000 0.413 529 G N 1.673 110.550 108.800 0.129 0.000 2.441 529 G HA2 -0.005 3.956 3.960 0.002 0.000 0.243 529 G HA3 -0.005 3.956 3.960 0.002 0.000 0.243 529 G C -0.604 174.496 174.900 0.334 0.000 1.281 529 G CA -0.348 44.867 45.100 0.192 0.000 0.854 529 G HN 0.568 nan 8.290 nan 0.000 0.560 530 Q N 0.654 120.614 119.800 0.267 0.000 2.293 530 Q HA 0.567 4.909 4.340 0.002 0.000 0.261 530 Q C 0.170 176.039 176.000 -0.218 0.000 0.960 530 Q CA -0.906 54.773 55.803 -0.206 0.000 0.882 530 Q CB 1.087 29.688 28.738 -0.228 0.000 1.275 530 Q HN 0.774 nan 8.270 nan 0.000 0.445 531 R N 0.051 120.354 120.500 -0.327 0.000 2.836 531 R HA 0.769 5.110 4.340 0.002 0.000 0.269 531 R C -1.316 174.806 176.300 -0.298 0.000 1.010 531 R CA -0.856 55.053 56.100 -0.319 0.000 0.930 531 R CB 0.769 30.922 30.300 -0.246 0.000 1.218 531 R HN 0.396 nan 8.270 nan 0.000 0.473 532 K N 0.421 120.673 120.400 -0.246 0.000 2.118 532 K HA 0.313 4.634 4.320 0.002 0.000 0.264 532 K C 0.231 176.681 176.600 -0.250 0.000 1.000 532 K CA -0.120 56.045 56.287 -0.204 0.000 0.929 532 K CB 0.696 33.110 32.500 -0.144 0.000 1.021 532 K HN 0.787 nan 8.250 nan 0.000 0.463 533 T N -0.273 114.157 114.554 -0.207 0.000 2.898 533 T HA 0.497 4.848 4.350 0.002 0.000 0.301 533 T C 0.040 174.626 174.700 -0.191 0.000 1.049 533 T CA 0.166 62.127 62.100 -0.232 0.000 1.095 533 T CB 0.055 68.851 68.868 -0.121 0.000 0.976 533 T HN 1.057 nan 8.240 nan 0.000 0.539 534 H N -0.856 118.213 119.070 -0.002 0.000 2.996 534 H HA 0.478 5.035 4.556 0.002 0.000 0.368 534 H C -0.298 175.111 175.328 0.134 0.000 1.185 534 H CA -2.348 53.688 56.048 -0.020 0.000 1.160 534 H CB -0.181 29.609 29.762 0.046 0.000 1.820 534 H HN 0.582 nan 8.280 nan 0.000 0.547 535 F N -0.889 119.165 119.950 0.174 0.000 3.054 535 F HA -0.278 4.250 4.527 0.002 0.000 0.264 535 F C 0.446 176.293 175.800 0.079 0.000 0.956 535 F CA 1.280 59.337 58.000 0.095 0.000 0.882 535 F CB -1.615 37.422 39.000 0.061 0.000 0.841 535 F HN 0.671 nan 8.300 nan 0.000 0.720 536 E N 0.000 120.306 120.200 0.176 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.466 56.400 0.110 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