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 3pcg_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 0.000 177.295 177.300 -0.008 0.000 1.155 301 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 301 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 302 A N 0.137 122.950 122.820 -0.011 0.000 2.406 302 A HA 0.617 4.938 4.320 0.002 0.000 0.243 302 A C 0.330 177.915 177.584 0.001 0.000 1.082 302 A CA 0.831 52.864 52.037 -0.006 0.000 0.786 302 A CB -0.157 18.838 19.000 -0.007 0.000 1.029 302 A HN 1.083 nan 8.150 nan 0.000 0.495 303 Q N 0.126 119.929 119.800 0.006 0.000 2.389 303 Q HA 0.517 4.858 4.340 0.002 0.000 0.277 303 Q C -0.951 175.056 176.000 0.013 0.000 1.082 303 Q CA -0.232 55.575 55.803 0.005 0.000 0.810 303 Q CB 1.228 29.965 28.738 -0.002 0.000 1.374 303 Q HN 0.903 nan 8.270 nan 0.000 0.422 304 D N 0.614 121.020 120.400 0.011 0.000 2.455 304 D HA 0.164 4.806 4.640 0.002 0.000 0.234 304 D C 0.334 176.630 176.300 -0.008 0.000 1.224 304 D CA 0.421 54.430 54.000 0.015 0.000 0.999 304 D CB 0.129 40.937 40.800 0.013 0.000 1.072 304 D HN 0.626 nan 8.370 nan 0.000 0.514 305 N N 0.514 119.204 118.700 -0.016 0.000 2.210 305 N HA 0.063 4.804 4.740 0.002 0.000 0.203 305 N C -0.539 174.912 175.510 -0.098 0.000 1.175 305 N CA -0.418 52.602 53.050 -0.050 0.000 0.894 305 N CB 0.619 39.081 38.487 -0.042 0.000 1.041 305 N HN 0.157 nan 8.380 nan 0.000 0.506 306 S N -0.929 114.702 115.700 -0.115 0.000 2.667 306 S HA 0.704 5.175 4.470 0.002 0.000 0.292 306 S C -0.876 173.551 174.600 -0.288 0.000 1.126 306 S CA -1.049 56.994 58.200 -0.263 0.000 0.881 306 S CB 2.402 65.375 63.200 -0.378 0.000 1.132 306 S HN -0.064 nan 8.310 nan 0.000 0.492 307 R N -0.103 120.141 120.500 -0.426 0.000 2.750 307 R HA 0.635 4.976 4.340 0.002 0.000 0.281 307 R C -1.782 174.207 176.300 -0.518 0.000 0.972 307 R CA -0.708 55.219 56.100 -0.288 0.000 0.912 307 R CB 1.021 31.218 30.300 -0.171 0.000 1.187 307 R HN 0.702 nan 8.270 nan 0.000 0.464 308 F N 0.111 120.076 119.950 0.025 0.000 2.480 308 F HA 0.356 4.884 4.527 0.001 0.000 0.329 308 F C 0.661 176.484 175.800 0.039 0.000 1.091 308 F CA -1.065 56.962 58.000 0.044 0.000 0.972 308 F CB 1.410 40.433 39.000 0.037 0.000 1.150 308 F HN -0.005 nan 8.300 nan 0.000 0.467 309 V N 4.790 124.808 119.914 0.173 0.000 2.694 309 V HA -0.084 4.037 4.120 0.002 0.000 0.306 309 V C 0.593 176.747 176.094 0.099 0.000 1.054 309 V CA -0.212 62.142 62.300 0.089 0.000 1.161 309 V CB -0.204 31.618 31.823 -0.002 0.000 0.916 309 V HN 0.342 nan 8.190 nan 0.000 0.490 310 I N 5.484 126.099 120.570 0.074 0.000 2.815 310 I HA 0.052 4.223 4.170 0.002 0.000 0.291 310 I C 1.134 177.295 176.117 0.073 0.000 1.209 310 I CA 0.448 61.793 61.300 0.074 0.000 1.431 310 I CB -0.346 37.689 38.000 0.059 0.000 1.351 310 I HN 0.630 nan 8.210 nan 0.000 0.585 311 R N 3.175 123.732 120.500 0.094 0.000 2.643 311 R HA 0.037 4.378 4.340 0.002 0.000 0.270 311 R C -0.218 176.171 176.300 0.147 0.000 1.061 311 R CA -0.352 55.833 56.100 0.142 0.000 1.107 311 R CB 0.383 30.767 30.300 0.140 0.000 0.999 311 R HN 0.470 nan 8.270 nan 0.000 0.460 312 D N 1.905 122.420 120.400 0.193 0.000 2.467 312 D HA 0.091 4.732 4.640 0.002 0.000 0.220 312 D C 0.371 176.855 176.300 0.307 0.000 1.103 312 D CA -0.217 53.887 54.000 0.174 0.000 0.886 312 D CB 0.607 41.453 40.800 0.076 0.000 1.025 312 D HN 0.333 nan 8.370 nan 0.000 0.514 313 R N 2.399 123.038 120.500 0.232 0.000 2.323 313 R HA 0.088 4.429 4.340 0.002 0.000 0.198 313 R C 0.795 177.209 176.300 0.191 0.000 0.988 313 R CA 0.166 56.400 56.100 0.223 0.000 1.041 313 R CB 0.285 30.666 30.300 0.136 0.000 0.926 313 R HN 0.290 nan 8.270 nan 0.000 0.476 314 N N -0.596 118.218 118.700 0.189 0.000 2.282 314 N HA -0.071 4.670 4.740 0.002 0.000 0.185 314 N C 0.760 176.385 175.510 0.192 0.000 1.099 314 N CA 0.347 53.490 53.050 0.154 0.000 0.878 314 N CB 0.282 38.843 38.487 0.124 0.000 0.993 314 N HN 0.400 nan 8.380 nan 0.000 0.481 315 W N 1.551 122.855 121.300 0.007 0.000 2.574 315 W HA 0.047 4.707 4.660 -0.000 0.000 0.282 315 W C 0.247 176.712 176.519 -0.090 0.000 1.197 315 W CA 0.581 57.881 57.345 -0.074 0.000 1.376 315 W CB -0.092 29.280 29.460 -0.148 0.000 1.091 315 W HN -0.032 nan 8.180 nan 0.000 0.569 316 H N 1.613 120.765 119.070 0.136 0.000 2.603 316 H HA 0.125 4.682 4.556 0.003 0.000 0.370 316 H C -1.808 173.519 175.328 -0.001 0.000 1.225 316 H CA -0.897 55.175 56.048 0.040 0.000 1.410 316 H CB 0.078 29.901 29.762 0.101 0.000 1.495 316 H HN -0.144 nan 8.280 nan 0.000 0.602 317 P HA 0.029 nan 4.420 nan 0.000 0.271 317 P C 0.060 177.418 177.300 0.096 0.000 1.216 317 P CA -0.392 62.754 63.100 0.077 0.000 0.776 317 P CB 1.057 32.800 31.700 0.071 0.000 0.881 318 K N 1.600 122.044 120.400 0.074 0.000 2.149 318 K HA 0.273 4.595 4.320 0.002 0.000 0.245 318 K C 1.566 178.204 176.600 0.063 0.000 1.024 318 K CA -0.274 56.053 56.287 0.067 0.000 0.899 318 K CB 0.078 32.610 32.500 0.053 0.000 1.038 318 K HN 0.446 nan 8.250 nan 0.000 0.496 319 A N 1.071 123.919 122.820 0.048 0.000 1.873 319 A HA -0.096 4.225 4.320 0.002 0.000 0.215 319 A C 0.808 178.410 177.584 0.031 0.000 1.186 319 A CA 0.996 53.055 52.037 0.037 0.000 0.616 319 A CB -0.224 18.789 19.000 0.022 0.000 0.823 319 A HN 0.438 nan 8.150 nan 0.000 0.442 320 L N 1.853 123.093 121.223 0.027 0.000 2.268 320 L HA 0.474 4.815 4.340 0.002 0.000 0.289 320 L C -0.189 176.703 176.870 0.038 0.000 1.064 320 L CA 0.661 55.513 54.840 0.020 0.000 0.824 320 L CB 0.823 42.889 42.059 0.012 0.000 1.202 320 L HN 0.232 nan 8.230 nan 0.000 0.433 321 T N 2.803 117.389 114.554 0.053 0.000 3.133 321 T HA 0.407 4.758 4.350 0.002 0.000 0.368 321 T C -1.996 172.760 174.700 0.093 0.000 1.190 321 T CA -1.468 60.683 62.100 0.084 0.000 1.282 321 T CB 0.941 69.886 68.868 0.128 0.000 1.042 321 T HN 0.392 nan 8.240 nan 0.000 0.536 322 P HA -0.143 nan 4.420 nan 0.000 0.217 322 P C 1.021 178.361 177.300 0.066 0.000 1.151 322 P CA 1.201 64.326 63.100 0.041 0.000 0.849 322 P CB 0.154 31.866 31.700 0.021 0.000 0.787 323 D N -2.322 118.131 120.400 0.088 0.000 2.218 323 D HA -0.152 4.489 4.640 0.002 0.000 0.204 323 D C 0.593 177.008 176.300 0.191 0.000 0.976 323 D CA 0.880 54.938 54.000 0.096 0.000 0.853 323 D CB -0.678 40.167 40.800 0.077 0.000 0.939 323 D HN 0.225 nan 8.370 nan 0.000 0.481 324 Y N 2.504 122.851 120.300 0.078 0.000 2.691 324 Y HA 0.159 4.710 4.550 0.002 0.000 0.338 324 Y C 1.082 177.046 175.900 0.107 0.000 1.148 324 Y CA -1.093 57.102 58.100 0.158 0.000 1.430 324 Y CB -0.407 38.149 38.460 0.160 0.000 1.303 324 Y HN -0.230 nan 8.280 nan 0.000 0.499 325 K N 1.477 121.965 120.400 0.145 0.000 2.049 325 K HA -0.240 4.081 4.320 0.002 0.000 0.219 325 K C 1.603 178.133 176.600 -0.117 0.000 1.056 325 K CA 2.640 58.925 56.287 -0.003 0.000 0.946 325 K CB -0.306 32.192 32.500 -0.005 0.000 0.723 325 K HN 0.535 nan 8.250 nan 0.000 0.453 326 T N 0.894 115.331 114.554 -0.195 0.000 2.897 326 T HA -0.154 4.197 4.350 0.002 0.000 0.271 326 T C 2.013 176.524 174.700 -0.314 0.000 1.084 326 T CA 1.593 63.553 62.100 -0.233 0.000 1.123 326 T CB -0.345 68.412 68.868 -0.185 0.000 0.865 326 T HN 0.438 nan 8.240 nan 0.000 0.496 327 S N 0.940 116.350 115.700 -0.482 0.000 2.474 327 S HA 0.002 4.473 4.470 0.002 0.000 0.235 327 S C 1.952 176.468 174.600 -0.141 0.000 0.997 327 S CA 0.298 58.313 58.200 -0.308 0.000 0.949 327 S CB -0.734 62.292 63.200 -0.290 0.000 0.766 327 S HN 0.508 nan 8.310 nan 0.000 0.517 328 I N 2.007 122.509 120.570 -0.114 0.000 2.127 328 I HA -0.168 4.004 4.170 0.002 0.000 0.241 328 I C 2.907 178.994 176.117 -0.051 0.000 1.075 328 I CA 1.583 62.847 61.300 -0.060 0.000 1.334 328 I CB -0.480 37.494 38.000 -0.043 0.000 1.040 328 I HN 0.478 nan 8.210 nan 0.000 0.405 329 A N -0.048 122.738 122.820 -0.056 0.000 2.208 329 A HA 0.055 4.376 4.320 0.002 0.000 0.209 329 A C 1.820 179.379 177.584 -0.043 0.000 1.161 329 A CA 0.455 52.466 52.037 -0.042 0.000 0.782 329 A CB -0.244 18.733 19.000 -0.038 0.000 0.816 329 A HN 0.349 nan 8.150 nan 0.000 0.477 330 R N 0.455 120.919 120.500 -0.059 0.000 2.586 330 R HA 0.152 4.494 4.340 0.002 0.000 0.336 330 R C -0.530 175.747 176.300 -0.038 0.000 1.060 330 R CA 0.380 56.450 56.100 -0.050 0.000 1.079 330 R CB 0.387 30.648 30.300 -0.065 0.000 1.317 330 R HN 0.470 nan 8.270 nan 0.000 0.568 331 S N 0.987 116.668 115.700 -0.032 0.000 2.473 331 S HA 0.530 5.002 4.470 0.002 0.000 0.307 331 S C -2.336 172.258 174.600 -0.009 0.000 1.094 331 S CA -1.658 56.532 58.200 -0.017 0.000 1.070 331 S CB 1.985 65.177 63.200 -0.014 0.000 1.019 331 S HN -0.064 nan 8.310 nan 0.000 0.480 332 P HA 0.308 nan 4.420 nan 0.000 0.269 332 P C 0.094 177.395 177.300 0.002 0.000 1.209 332 P CA -0.523 62.576 63.100 -0.001 0.000 0.776 332 P CB 0.636 32.337 31.700 0.002 0.000 0.876 333 R N 0.100 120.601 120.500 0.001 0.000 2.282 333 R HA 0.139 4.480 4.340 0.002 0.000 0.195 333 R C 0.760 177.064 176.300 0.006 0.000 0.909 333 R CA 0.379 56.480 56.100 0.003 0.000 1.039 333 R CB 0.221 30.521 30.300 0.001 0.000 1.015 333 R HN 0.583 nan 8.270 nan 0.000 0.513 334 Q N 0.314 120.118 119.800 0.006 0.000 2.221 334 Q HA 0.454 4.795 4.340 0.002 0.000 0.242 334 Q C -0.314 175.692 176.000 0.010 0.000 0.940 334 Q CA -0.360 55.448 55.803 0.007 0.000 0.896 334 Q CB 1.406 30.148 28.738 0.006 0.000 1.226 334 Q HN 0.040 nan 8.270 nan 0.000 0.463 335 A N 1.668 124.495 122.820 0.012 0.000 2.351 335 A HA 0.371 4.692 4.320 0.002 0.000 0.257 335 A C 0.154 177.747 177.584 0.014 0.000 1.087 335 A CA -0.451 51.594 52.037 0.015 0.000 0.798 335 A CB 0.114 19.123 19.000 0.016 0.000 1.033 335 A HN 0.670 nan 8.150 nan 0.000 0.488 336 L N 1.167 122.400 121.223 0.016 0.000 2.483 336 L HA 0.162 4.503 4.340 0.002 0.000 0.275 336 L C -0.167 176.713 176.870 0.016 0.000 1.220 336 L CA -0.334 54.515 54.840 0.015 0.000 0.833 336 L CB 0.353 42.422 42.059 0.017 0.000 1.102 336 L HN 0.396 nan 8.230 nan 0.000 0.490 337 V N 1.644 121.567 119.914 0.015 0.000 2.350 337 V HA 0.151 4.272 4.120 0.002 0.000 0.276 337 V C 0.227 176.332 176.094 0.019 0.000 1.028 337 V CA -0.409 61.901 62.300 0.016 0.000 0.860 337 V CB 1.273 33.104 31.823 0.014 0.000 0.990 337 V HN 0.797 nan 8.190 nan 0.000 0.453 338 S N 6.635 122.347 115.700 0.022 0.000 2.548 338 S HA 0.641 5.112 4.470 0.002 0.000 0.277 338 S C -0.130 174.485 174.600 0.025 0.000 1.315 338 S CA -0.312 57.903 58.200 0.025 0.000 1.050 338 S CB 0.533 63.750 63.200 0.029 0.000 0.918 338 S HN 0.700 nan 8.310 nan 0.000 0.497 339 I N -0.056 120.530 120.570 0.027 0.000 2.647 339 I HA 0.647 4.818 4.170 0.002 0.000 0.295 339 I C -2.561 173.576 176.117 0.033 0.000 1.078 339 I CA -2.612 58.704 61.300 0.027 0.000 1.048 339 I CB 1.528 39.542 38.000 0.023 0.000 1.239 339 I HN 0.342 nan 8.210 nan 0.000 0.421 340 P HA 0.185 nan 4.420 nan 0.000 0.272 340 P C -1.075 176.250 177.300 0.042 0.000 1.223 340 P CA -0.142 62.981 63.100 0.038 0.000 0.784 340 P CB 0.727 32.447 31.700 0.033 0.000 0.923 341 Q N 0.634 120.465 119.800 0.053 0.000 2.352 341 Q HA 0.367 4.708 4.340 0.002 0.000 0.260 341 Q C 0.456 176.487 176.000 0.053 0.000 0.976 341 Q CA 0.031 55.874 55.803 0.066 0.000 0.881 341 Q CB 0.709 29.506 28.738 0.099 0.000 1.235 341 Q HN 0.650 nan 8.270 nan 0.000 0.419 342 S N 0.949 116.681 115.700 0.053 0.000 2.732 342 S HA 0.361 4.832 4.470 0.002 0.000 0.293 342 S C 0.585 175.214 174.600 0.048 0.000 1.159 342 S CA -0.898 57.327 58.200 0.041 0.000 0.847 342 S CB 0.589 63.807 63.200 0.030 0.000 1.169 342 S HN 0.764 nan 8.310 nan 0.000 0.501 343 I N 1.354 121.946 120.570 0.036 0.000 2.399 343 I HA -0.177 3.994 4.170 0.002 0.000 0.254 343 I C 2.041 178.178 176.117 0.033 0.000 1.146 343 I CA 1.621 62.943 61.300 0.036 0.000 1.412 343 I CB -0.304 37.709 38.000 0.022 0.000 1.076 343 I HN 0.738 nan 8.210 nan 0.000 0.432 344 S N 0.320 116.036 115.700 0.027 0.000 2.383 344 S HA -0.170 4.302 4.470 0.002 0.000 0.227 344 S C 1.659 176.270 174.600 0.019 0.000 1.026 344 S CA 1.591 59.802 58.200 0.019 0.000 0.981 344 S CB -0.129 63.080 63.200 0.015 0.000 0.818 344 S HN 0.529 nan 8.310 nan 0.000 0.472 345 E N 0.102 120.321 120.200 0.031 0.000 2.364 345 E HA 0.037 4.388 4.350 0.002 0.000 0.196 345 E C 1.925 178.547 176.600 0.036 0.000 0.990 345 E CA 0.875 57.290 56.400 0.024 0.000 0.886 345 E CB -0.043 29.680 29.700 0.039 0.000 0.866 345 E HN 0.568 nan 8.360 nan 0.000 0.493 346 T N -1.696 112.921 114.554 0.106 0.000 3.144 346 T HA 0.108 4.459 4.350 0.002 0.000 0.249 346 T C 0.690 175.505 174.700 0.192 0.000 1.089 346 T CA 0.176 62.422 62.100 0.243 0.000 0.989 346 T CB -0.321 68.727 68.868 0.300 0.000 0.992 346 T HN 0.105 nan 8.240 nan 0.000 0.540 347 T N -2.280 112.316 114.554 0.070 0.000 2.907 347 T HA 0.824 5.175 4.350 0.002 0.000 0.290 347 T C -0.106 174.588 174.700 -0.010 0.000 1.066 347 T CA -0.508 61.616 62.100 0.040 0.000 1.012 347 T CB 1.932 70.815 68.868 0.025 0.000 1.184 347 T HN 0.559 nan 8.240 nan 0.000 0.522 348 G N 0.407 109.191 108.800 -0.027 0.000 2.523 348 G HA2 0.629 4.590 3.960 0.002 0.000 0.291 348 G HA3 0.629 4.590 3.960 0.002 0.000 0.291 348 G C -3.163 171.671 174.900 -0.109 0.000 1.450 348 G CA -1.072 43.998 45.100 -0.051 0.000 0.790 348 G HN 0.792 nan 8.290 nan 0.000 0.496 349 P HA 0.253 nan 4.420 nan 0.000 0.272 349 P C -0.995 175.971 177.300 -0.556 0.000 1.223 349 P CA -0.386 62.459 63.100 -0.425 0.000 0.784 349 P CB 1.014 32.334 31.700 -0.634 0.000 0.923 350 N N 1.345 119.680 118.700 -0.608 0.000 2.407 350 N HA 0.215 4.956 4.740 0.002 0.000 0.277 350 N C -0.779 174.377 175.510 -0.590 0.000 0.995 350 N CA -0.583 52.204 53.050 -0.439 0.000 0.903 350 N CB 0.412 38.750 38.487 -0.249 0.000 1.218 350 N HN 0.135 nan 8.380 nan 0.000 0.487 351 F N 1.312 121.263 119.950 0.001 0.000 2.645 351 F HA 0.247 4.775 4.527 0.002 0.000 0.300 351 F C 2.015 177.851 175.800 0.060 0.000 1.115 351 F CA -0.286 57.736 58.000 0.036 0.000 1.355 351 F CB 0.130 39.212 39.000 0.137 0.000 1.026 351 F HN 0.410 nan 8.300 nan 0.000 0.536 352 S N -0.570 115.149 115.700 0.031 0.000 2.387 352 S HA -0.259 4.212 4.470 0.002 0.000 0.230 352 S C 1.412 176.088 174.600 0.127 0.000 1.035 352 S CA 1.704 59.922 58.200 0.030 0.000 1.014 352 S CB -0.575 62.543 63.200 -0.137 0.000 0.836 352 S HN 0.612 nan 8.310 nan 0.000 0.466 353 H N -0.609 118.510 119.070 0.083 0.000 2.539 353 H HA 0.309 4.866 4.556 0.002 0.000 0.269 353 H C 0.131 175.436 175.328 -0.038 0.000 0.980 353 H CA -0.749 55.316 56.048 0.029 0.000 1.152 353 H CB 0.095 29.860 29.762 0.004 0.000 1.407 353 H HN 0.162 nan 8.280 nan 0.000 0.564 354 L N 1.577 122.785 121.223 -0.026 0.000 2.426 354 L HA 0.217 4.558 4.340 0.002 0.000 0.271 354 L C 0.869 177.424 176.870 -0.526 0.000 1.169 354 L CA 0.023 54.666 54.840 -0.327 0.000 0.836 354 L CB 0.736 42.495 42.059 -0.500 0.000 1.112 354 L HN 0.111 nan 8.230 nan 0.000 0.465 355 G N 4.852 113.434 108.800 -0.363 0.000 2.663 355 G HA2 0.350 4.311 3.960 0.002 0.000 0.320 355 G HA3 0.350 4.311 3.960 0.002 0.000 0.320 355 G C -0.669 174.103 174.900 -0.213 0.000 0.937 355 G CA -0.384 44.595 45.100 -0.201 0.000 1.332 355 G HN 0.425 nan 8.290 nan 0.000 0.461 356 F N 1.567 121.544 119.950 0.044 0.000 2.399 356 F HA 0.495 5.023 4.527 0.002 0.000 0.342 356 F C 1.322 177.135 175.800 0.023 0.000 1.106 356 F CA -0.370 57.653 58.000 0.039 0.000 1.196 356 F CB 1.173 40.197 39.000 0.041 0.000 1.163 356 F HN 0.470 nan 8.300 nan 0.000 0.547 357 G N 0.481 109.406 108.800 0.209 0.000 2.634 357 G HA2 0.389 4.350 3.960 0.002 0.000 0.255 357 G HA3 0.389 4.350 3.960 0.002 0.000 0.255 357 G C 0.725 175.665 174.900 0.066 0.000 1.205 357 G CA -0.216 44.940 45.100 0.094 0.000 0.884 357 G HN 0.892 nan 8.290 nan 0.000 0.549 358 A N -0.674 122.084 122.820 -0.104 0.000 2.066 358 A HA 0.032 4.353 4.320 0.002 0.000 0.218 358 A C 1.369 178.829 177.584 -0.207 0.000 1.157 358 A CA 1.099 52.994 52.037 -0.237 0.000 0.670 358 A CB -0.223 18.531 19.000 -0.409 0.000 0.804 358 A HN 0.593 nan 8.150 nan 0.000 0.453 359 H N -0.882 118.313 119.070 0.207 0.000 2.475 359 H HA 0.169 4.727 4.556 0.002 0.000 0.276 359 H C 0.111 175.558 175.328 0.199 0.000 1.126 359 H CA -0.422 55.728 56.048 0.171 0.000 1.023 359 H CB 0.018 29.830 29.762 0.083 0.000 1.669 359 H HN 0.358 nan 8.280 nan 0.000 0.573 360 D N 0.295 120.920 120.400 0.375 0.000 2.144 360 D HA -0.136 4.505 4.640 0.002 0.000 0.199 360 D C 1.819 178.352 176.300 0.389 0.000 0.984 360 D CA 1.315 55.513 54.000 0.329 0.000 0.834 360 D CB -0.059 40.928 40.800 0.313 0.000 0.955 360 D HN 0.765 nan 8.370 nan 0.000 0.465 361 H N -2.260 116.953 119.070 0.239 0.000 2.539 361 H HA 0.232 4.789 4.556 0.002 0.000 0.269 361 H C -0.289 175.255 175.328 0.361 0.000 0.980 361 H CA -0.304 55.957 56.048 0.355 0.000 1.152 361 H CB 0.292 30.092 29.762 0.063 0.000 1.407 361 H HN -0.197 nan 8.280 nan 0.000 0.564 362 D N 0.967 121.248 120.400 -0.198 0.000 2.461 362 D HA 0.097 4.738 4.640 0.002 0.000 0.240 362 D C 0.329 176.639 176.300 0.017 0.000 1.094 362 D CA -0.647 53.250 54.000 -0.172 0.000 0.868 362 D CB 1.239 41.863 40.800 -0.293 0.000 1.062 362 D HN 0.203 nan 8.370 nan 0.000 0.530 363 L N 3.384 124.652 121.223 0.075 0.000 2.552 363 L HA 0.039 4.380 4.340 0.002 0.000 0.227 363 L C 1.865 178.834 176.870 0.165 0.000 1.146 363 L CA 0.463 55.353 54.840 0.083 0.000 0.858 363 L CB -0.128 41.994 42.059 0.105 0.000 0.969 363 L HN 0.441 nan 8.230 nan 0.000 0.451 364 L N -1.446 119.852 121.223 0.126 0.000 2.375 364 L HA 0.034 4.375 4.340 0.002 0.000 0.215 364 L C 1.639 178.548 176.870 0.065 0.000 1.108 364 L CA 1.460 56.371 54.840 0.119 0.000 0.830 364 L CB -0.025 42.075 42.059 0.068 0.000 0.959 364 L HN 0.193 nan 8.230 nan 0.000 0.457 365 L N -1.366 119.863 121.223 0.009 0.000 2.840 365 L HA 0.178 4.519 4.340 0.002 0.000 0.249 365 L C 1.366 178.258 176.870 0.036 0.000 1.119 365 L CA 0.087 54.902 54.840 -0.042 0.000 0.930 365 L CB -0.227 41.668 42.059 -0.274 0.000 1.295 365 L HN 0.232 nan 8.230 nan 0.000 0.534 366 N N 0.673 119.428 118.700 0.092 0.000 2.571 366 N HA -0.100 4.641 4.740 0.002 0.000 0.189 366 N C 0.144 175.746 175.510 0.153 0.000 1.154 366 N CA 0.425 53.559 53.050 0.141 0.000 0.907 366 N CB -0.035 38.544 38.487 0.153 0.000 0.977 366 N HN 0.269 nan 8.380 nan 0.000 0.449 372 L N 1.297 122.549 121.223 0.049 0.000 2.343 372 L HA 0.642 4.983 4.340 0.002 0.000 0.275 372 L C -1.814 175.092 176.870 0.059 0.000 1.056 372 L CA -2.000 52.872 54.840 0.053 0.000 0.804 372 L CB 1.170 43.246 42.059 0.029 0.000 1.203 372 L HN 0.301 nan 8.230 nan 0.000 0.440 373 P HA 0.249 nan 4.420 nan 0.000 0.272 373 P C -0.685 176.596 177.300 -0.032 0.000 1.240 373 P CA -0.133 62.996 63.100 0.048 0.000 0.791 373 P CB 0.517 32.251 31.700 0.057 0.000 0.978 374 I N 0.542 121.069 120.570 -0.071 0.000 2.385 374 I HA 0.637 4.808 4.170 0.002 0.000 0.294 374 I C 0.909 176.938 176.117 -0.147 0.000 0.988 374 I CA 0.555 61.804 61.300 -0.085 0.000 1.265 374 I CB 0.844 38.807 38.000 -0.062 0.000 1.388 374 I HN 0.573 nan 8.210 nan 0.000 0.480 375 G N 4.322 113.048 108.800 -0.123 0.000 2.351 375 G HA2 -0.000 3.961 3.960 0.002 0.000 0.353 375 G HA3 -0.000 3.961 3.960 0.002 0.000 0.353 375 G C -1.396 173.433 174.900 -0.117 0.000 1.358 375 G CA -1.036 43.973 45.100 -0.153 0.000 0.995 375 G HN 0.552 nan 8.290 nan 0.000 0.611 376 E N 0.844 120.972 120.200 -0.120 0.000 2.220 376 E HA 0.283 4.634 4.350 0.002 0.000 0.272 376 E C 0.406 176.976 176.600 -0.050 0.000 1.099 376 E CA -0.084 56.271 56.400 -0.076 0.000 0.907 376 E CB 0.670 30.322 29.700 -0.079 0.000 1.022 376 E HN 0.389 nan 8.360 nan 0.000 0.428 377 R N 3.403 123.891 120.500 -0.019 0.000 2.449 377 R HA 0.281 4.622 4.340 0.002 0.000 0.296 377 R C 0.278 176.612 176.300 0.056 0.000 1.047 377 R CA 0.209 56.318 56.100 0.014 0.000 1.018 377 R CB -0.063 30.247 30.300 0.016 0.000 0.962 377 R HN 0.551 nan 8.270 nan 0.000 0.428 378 I N -0.967 119.661 120.570 0.098 0.000 2.913 378 I HA 0.521 4.692 4.170 0.002 0.000 0.302 378 I C -0.862 175.373 176.117 0.197 0.000 1.246 378 I CA -1.236 60.168 61.300 0.173 0.000 1.010 378 I CB 2.017 40.192 38.000 0.291 0.000 1.259 378 I HN 0.392 nan 8.210 nan 0.000 0.434 379 I N 4.013 124.709 120.570 0.210 0.000 2.412 379 I HA 0.513 4.684 4.170 0.002 0.000 0.296 379 I C -0.772 175.527 176.117 0.305 0.000 0.987 379 I CA -1.100 60.332 61.300 0.220 0.000 1.180 379 I CB 2.109 40.194 38.000 0.142 0.000 1.340 379 I HN 0.320 nan 8.210 nan 0.000 0.455 380 V N 5.707 125.841 119.914 0.366 0.000 2.376 380 V HA 0.778 4.899 4.120 0.002 0.000 0.287 380 V C -0.072 176.255 176.094 0.389 0.000 1.015 380 V CA -0.339 62.230 62.300 0.450 0.000 0.834 380 V CB 1.158 33.314 31.823 0.555 0.000 1.001 380 V HN 0.846 nan 8.190 nan 0.000 0.428 381 A N 3.500 126.411 122.820 0.151 0.000 2.527 381 A HA 1.085 5.406 4.320 0.002 0.000 0.293 381 A C -0.062 177.311 177.584 -0.351 0.000 1.117 381 A CA -0.088 51.789 52.037 -0.266 0.000 0.723 381 A CB 2.281 21.205 19.000 -0.126 0.000 1.313 381 A HN 1.479 nan 8.150 nan 0.000 0.411 382 G N -0.376 107.983 108.800 -0.735 0.000 2.340 382 G HA2 0.538 4.499 3.960 0.002 0.000 0.299 382 G HA3 0.538 4.499 3.960 0.002 0.000 0.299 382 G C -1.558 173.274 174.900 -0.113 0.000 1.291 382 G CA -0.680 44.279 45.100 -0.234 0.000 0.841 382 G HN 0.781 nan 8.290 nan 0.000 0.500 383 R N -0.932 119.561 120.500 -0.011 0.000 2.803 383 R HA 0.708 5.049 4.340 0.002 0.000 0.276 383 R C -1.315 174.959 176.300 -0.043 0.000 0.978 383 R CA -0.619 55.371 56.100 -0.182 0.000 0.939 383 R CB 2.264 32.298 30.300 -0.443 0.000 1.179 383 R HN 0.361 nan 8.270 nan 0.000 0.472 384 V N 5.162 125.046 119.914 -0.050 0.000 2.334 384 V HA 0.366 4.487 4.120 0.002 0.000 0.281 384 V C -0.056 176.001 176.094 -0.061 0.000 1.016 384 V CA -0.474 61.812 62.300 -0.024 0.000 0.832 384 V CB 1.213 33.059 31.823 0.037 0.000 0.999 384 V HN 0.604 nan 8.190 nan 0.000 0.439 385 V N 1.858 121.738 119.914 -0.057 0.000 3.155 385 V HA 0.867 4.989 4.120 0.002 0.000 0.313 385 V C -0.694 175.397 176.094 -0.005 0.000 1.162 385 V CA -0.810 61.468 62.300 -0.037 0.000 1.048 385 V CB 2.339 34.131 31.823 -0.053 0.000 1.092 385 V HN 0.741 nan 8.190 nan 0.000 0.447 386 D N -0.077 120.339 120.400 0.026 0.000 2.549 386 D HA 0.296 4.937 4.640 0.002 0.000 0.270 386 D C 0.725 177.015 176.300 -0.018 0.000 1.181 386 D CA -0.486 53.540 54.000 0.044 0.000 1.070 386 D CB 1.128 42.004 40.800 0.127 0.000 1.154 386 D HN 0.620 nan 8.370 nan 0.000 0.602 387 Q N -1.306 118.435 119.800 -0.099 0.000 2.364 387 Q HA -0.139 4.202 4.340 0.002 0.000 0.209 387 Q C 0.802 176.625 176.000 -0.296 0.000 0.977 387 Q CA 1.201 56.860 55.803 -0.239 0.000 0.885 387 Q CB -0.351 28.186 28.738 -0.336 0.000 0.941 387 Q HN 0.508 nan 8.270 nan 0.000 0.464 388 Y N -0.717 119.572 120.300 -0.020 0.000 2.490 388 Y HA 0.195 4.746 4.550 0.002 0.000 0.281 388 Y C 1.595 177.481 175.900 -0.024 0.000 1.174 388 Y CA 0.453 58.539 58.100 -0.023 0.000 1.295 388 Y CB 0.435 38.883 38.460 -0.021 0.000 1.062 388 Y HN 0.192 nan 8.280 nan 0.000 0.522 389 G N 0.315 109.157 108.800 0.070 0.000 2.157 389 G HA2 -0.312 3.649 3.960 0.002 0.000 0.248 389 G HA3 -0.312 3.649 3.960 0.002 0.000 0.248 389 G C 0.372 175.293 174.900 0.035 0.000 0.979 389 G CA 0.074 45.194 45.100 0.033 0.000 0.650 389 G HN 0.317 nan 8.290 nan 0.000 0.529 390 K N 1.325 121.765 120.400 0.066 0.000 2.276 390 K HA 0.449 4.770 4.320 0.002 0.000 0.283 390 K C -2.248 174.362 176.600 0.017 0.000 1.044 390 K CA -1.818 54.495 56.287 0.044 0.000 0.944 390 K CB 1.095 33.637 32.500 0.071 0.000 1.012 390 K HN 0.037 nan 8.250 nan 0.000 0.472 391 P HA 0.001 nan 4.420 nan 0.000 0.271 391 P C -0.927 176.371 177.300 -0.005 0.000 1.218 391 P CA -0.329 62.746 63.100 -0.041 0.000 0.780 391 P CB 0.662 32.326 31.700 -0.061 0.000 0.901 392 V N 4.651 124.561 119.914 -0.006 0.000 2.239 392 V HA 0.254 4.375 4.120 0.002 0.000 0.267 392 V C -1.914 174.196 176.094 0.027 0.000 1.056 392 V CA -1.754 60.563 62.300 0.028 0.000 0.830 392 V CB 0.731 32.581 31.823 0.046 0.000 1.090 392 V HN 0.560 nan 8.190 nan 0.000 0.459 393 P HA 0.255 nan 4.420 nan 0.000 0.276 393 P C 0.033 177.364 177.300 0.053 0.000 1.244 393 P CA -0.297 62.824 63.100 0.035 0.000 0.801 393 P CB 0.433 32.152 31.700 0.032 0.000 1.006 394 N N -2.539 116.196 118.700 0.058 0.000 2.716 394 N HA -0.157 4.584 4.740 0.002 0.000 0.250 394 N C -0.413 175.165 175.510 0.113 0.000 1.033 394 N CA 0.985 54.082 53.050 0.078 0.000 0.727 394 N CB -1.361 37.165 38.487 0.065 0.000 0.950 394 N HN 0.441 nan 8.380 nan 0.000 0.541 395 T N 0.177 114.797 114.554 0.109 0.000 2.895 395 T HA 0.537 4.888 4.350 0.002 0.000 0.283 395 T C -0.505 174.289 174.700 0.156 0.000 1.014 395 T CA -0.725 61.465 62.100 0.150 0.000 1.037 395 T CB 1.005 69.942 68.868 0.115 0.000 1.006 395 T HN 0.201 nan 8.240 nan 0.000 0.468 396 L N 5.885 127.236 121.223 0.214 0.000 2.313 396 L HA 0.545 4.886 4.340 0.002 0.000 0.282 396 L C -0.954 175.970 176.870 0.090 0.000 1.092 396 L CA 0.094 55.010 54.840 0.127 0.000 0.831 396 L CB 0.533 42.580 42.059 -0.020 0.000 1.159 396 L HN 0.372 nan 8.230 nan 0.000 0.442 397 V N 5.376 125.344 119.914 0.089 0.000 2.378 397 V HA 0.478 4.599 4.120 0.002 0.000 0.288 397 V C -0.176 176.045 176.094 0.212 0.000 1.016 397 V CA -0.694 61.689 62.300 0.138 0.000 0.840 397 V CB 1.233 33.104 31.823 0.080 0.000 0.994 397 V HN 0.760 nan 8.190 nan 0.000 0.431 398 E N 4.885 125.165 120.200 0.132 0.000 2.212 398 E HA 0.818 5.169 4.350 0.002 0.000 0.268 398 E C -0.696 175.844 176.600 -0.100 0.000 0.902 398 E CA -0.811 55.643 56.400 0.089 0.000 0.779 398 E CB 2.397 32.164 29.700 0.112 0.000 1.172 398 E HN 0.750 nan 8.360 nan 0.000 0.409 399 M N 0.420 119.873 119.600 -0.245 0.000 2.618 399 M HA 0.771 5.252 4.480 0.002 0.000 0.281 399 M C -1.837 174.438 176.300 -0.042 0.000 1.267 399 M CA -0.738 54.252 55.300 -0.517 0.000 0.845 399 M CB 1.401 33.194 32.600 -1.344 0.000 1.732 399 M HN 0.579 nan 8.290 nan 0.000 0.461 400 W N 0.197 121.358 121.300 -0.231 0.000 3.248 400 W HA 0.796 5.457 4.660 0.003 0.000 0.311 400 W C -2.109 174.458 176.519 0.080 0.000 1.258 400 W CA -0.414 56.885 57.345 -0.076 0.000 1.191 400 W CB 0.723 30.159 29.460 -0.041 0.000 1.389 400 W HN 1.186 nan 8.180 nan 0.000 0.561 401 Q N 1.743 121.653 119.800 0.184 0.000 2.804 401 Q HA 0.783 5.124 4.340 0.002 0.000 0.302 401 Q C -1.197 174.660 176.000 -0.239 0.000 0.885 401 Q CA -1.145 54.672 55.803 0.023 0.000 0.759 401 Q CB 1.426 30.138 28.738 -0.042 0.000 1.465 401 Q HN 0.945 nan 8.270 nan 0.000 0.432 402 A N 0.959 123.365 122.820 -0.691 0.000 2.257 402 A HA 0.598 4.920 4.320 0.002 0.000 0.290 402 A C -0.157 177.297 177.584 -0.217 0.000 1.201 402 A CA 0.071 51.625 52.037 -0.805 0.000 0.863 402 A CB -0.050 18.359 19.000 -0.984 0.000 1.256 402 A HN 0.839 nan 8.150 nan 0.000 0.506 403 N N -1.406 117.187 118.700 -0.178 0.000 2.431 403 N HA 0.409 5.150 4.740 0.002 0.000 0.289 403 N C 0.775 176.115 175.510 -0.283 0.000 1.277 403 N CA 0.227 53.120 53.050 -0.262 0.000 0.972 403 N CB 0.160 38.573 38.487 -0.123 0.000 1.143 403 N HN 0.601 nan 8.380 nan 0.000 0.578 404 A N -1.493 121.136 122.820 -0.319 0.000 2.125 404 A HA 0.097 4.418 4.320 0.002 0.000 0.219 404 A C 1.761 179.281 177.584 -0.107 0.000 1.156 404 A CA 1.495 53.397 52.037 -0.224 0.000 0.671 404 A CB -1.373 17.497 19.000 -0.217 0.000 0.794 404 A HN 0.812 nan 8.150 nan 0.000 0.459 405 G N -2.241 106.523 108.800 -0.059 0.000 2.939 405 G HA2 0.377 4.338 3.960 0.002 0.000 0.210 405 G HA3 0.377 4.338 3.960 0.002 0.000 0.210 405 G C 1.060 176.074 174.900 0.191 0.000 1.160 405 G CA 0.462 45.590 45.100 0.047 0.000 0.770 405 G HN 1.580 nan 8.290 nan 0.000 0.543 406 G N -0.509 108.358 108.800 0.111 0.000 2.131 406 G HA2 -0.229 3.732 3.960 0.002 0.000 0.223 406 G HA3 -0.229 3.732 3.960 0.002 0.000 0.223 406 G C 0.261 175.236 174.900 0.126 0.000 0.990 406 G CA 0.167 45.386 45.100 0.197 0.000 0.671 406 G HN 0.667 nan 8.290 nan 0.000 0.521 407 R N 0.006 120.541 120.500 0.059 0.000 2.265 407 R HA 0.681 5.022 4.340 0.002 0.000 0.319 407 R C -0.422 175.847 176.300 -0.052 0.000 1.006 407 R CA -0.804 55.339 56.100 0.072 0.000 0.880 407 R CB 0.177 30.519 30.300 0.070 0.000 1.077 407 R HN 0.166 nan 8.270 nan 0.000 0.454 408 Y N 2.161 122.443 120.300 -0.031 0.000 2.335 408 Y HA 0.356 4.906 4.550 0.002 0.000 0.323 408 Y C 0.833 176.744 175.900 0.020 0.000 1.224 408 Y CA -0.403 57.690 58.100 -0.011 0.000 1.241 408 Y CB 1.268 39.696 38.460 -0.053 0.000 1.235 408 Y HN 0.399 nan 8.280 nan 0.000 0.492 409 R N 3.446 124.052 120.500 0.176 0.000 3.266 409 R HA 0.109 4.451 4.340 0.002 0.000 0.224 409 R C -1.293 175.085 176.300 0.130 0.000 1.525 409 R CA 0.096 56.241 56.100 0.075 0.000 1.364 409 R CB -0.602 29.654 30.300 -0.073 0.000 1.276 409 R HN 0.633 nan 8.270 nan 0.000 0.660 410 H N 1.491 120.588 119.070 0.043 0.000 2.954 410 H HA 0.143 4.700 4.556 0.002 0.000 0.361 410 H C 0.010 175.340 175.328 0.004 0.000 1.122 410 H CA -0.630 55.420 56.048 0.002 0.000 1.217 410 H CB 1.443 31.183 29.762 -0.037 0.000 1.776 410 H HN 0.270 nan 8.280 nan 0.000 0.533 411 K N 2.403 122.847 120.400 0.073 0.000 2.052 411 K HA -0.234 4.087 4.320 0.002 0.000 0.215 411 K C 1.170 177.901 176.600 0.219 0.000 1.053 411 K CA 2.336 58.683 56.287 0.100 0.000 0.934 411 K CB -0.093 32.407 32.500 -0.000 0.000 0.717 411 K HN 0.574 nan 8.250 nan 0.000 0.450 412 N N 0.837 119.812 118.700 0.459 0.000 2.573 412 N HA -0.099 4.642 4.740 0.002 0.000 0.187 412 N C -0.038 175.506 175.510 0.056 0.000 1.107 412 N CA 0.035 53.183 53.050 0.164 0.000 0.918 412 N CB 0.007 38.526 38.487 0.053 0.000 0.966 412 N HN 0.160 nan 8.380 nan 0.000 0.448 413 D N 0.687 121.147 120.400 0.100 0.000 2.347 413 D HA 0.121 4.762 4.640 0.002 0.000 0.235 413 D C 0.259 176.621 176.300 0.102 0.000 1.149 413 D CA -0.329 53.714 54.000 0.072 0.000 0.850 413 D CB 0.561 41.419 40.800 0.096 0.000 1.061 413 D HN -0.092 nan 8.370 nan 0.000 0.487 414 R N 3.143 123.705 120.500 0.104 0.000 2.509 414 R HA 0.063 4.404 4.340 0.002 0.000 0.300 414 R C -0.088 176.303 176.300 0.151 0.000 0.985 414 R CA -0.660 55.501 56.100 0.103 0.000 1.092 414 R CB -1.124 29.222 30.300 0.077 0.000 1.237 414 R HN 0.443 nan 8.270 nan 0.000 0.546 415 Y N 2.856 123.175 120.300 0.031 0.000 2.702 415 Y HA -0.110 4.441 4.550 0.002 0.000 0.336 415 Y C 1.721 177.647 175.900 0.043 0.000 1.235 415 Y CA -0.493 57.631 58.100 0.039 0.000 1.492 415 Y CB 0.796 39.286 38.460 0.050 0.000 1.308 415 Y HN 0.089 nan 8.280 nan 0.000 0.589 416 L N 3.583 124.600 121.223 -0.343 0.000 2.456 416 L HA 0.184 4.525 4.340 0.002 0.000 0.224 416 L C 0.712 177.304 176.870 -0.464 0.000 1.148 416 L CA 0.942 55.575 54.840 -0.346 0.000 0.825 416 L CB -1.031 40.922 42.059 -0.178 0.000 0.937 416 L HN 0.659 nan 8.230 nan 0.000 0.450 417 A N 2.506 124.825 122.820 -0.835 0.000 2.488 417 A HA 0.459 4.780 4.320 0.002 0.000 0.249 417 A C -2.047 175.427 177.584 -0.183 0.000 1.083 417 A CA -1.133 50.648 52.037 -0.427 0.000 0.768 417 A CB -0.537 18.256 19.000 -0.346 0.000 1.017 417 A HN 0.286 nan 8.150 nan 0.000 0.496 418 P HA 0.193 nan 4.420 nan 0.000 0.272 418 P C -0.450 176.835 177.300 -0.026 0.000 1.240 418 P CA -0.144 62.925 63.100 -0.053 0.000 0.791 418 P CB 0.578 32.254 31.700 -0.040 0.000 0.978 419 L N 0.990 122.210 121.223 -0.006 0.000 2.375 419 L HA 0.241 4.582 4.340 0.002 0.000 0.271 419 L C 0.986 177.862 176.870 0.010 0.000 1.107 419 L CA -0.282 54.561 54.840 0.006 0.000 0.806 419 L CB 0.356 42.425 42.059 0.016 0.000 1.146 419 L HN 0.350 nan 8.230 nan 0.000 0.447 420 D N 3.919 124.329 120.400 0.016 0.000 2.347 420 D HA 0.165 4.806 4.640 0.002 0.000 0.235 420 D C -1.657 174.688 176.300 0.075 0.000 1.149 420 D CA -1.874 52.148 54.000 0.037 0.000 0.850 420 D CB 1.809 42.629 40.800 0.033 0.000 1.061 420 D HN 0.190 nan 8.370 nan 0.000 0.487 421 P HA -0.134 nan 4.420 nan 0.000 0.217 421 P C -0.008 177.473 177.300 0.301 0.000 1.148 421 P CA 1.167 64.374 63.100 0.178 0.000 0.834 421 P CB 0.238 32.012 31.700 0.122 0.000 0.783 422 N N -2.244 116.605 118.700 0.248 0.000 2.273 422 N HA 0.178 4.919 4.740 0.002 0.000 0.231 422 N C -0.670 175.053 175.510 0.356 0.000 1.134 422 N CA -0.217 53.037 53.050 0.340 0.000 0.856 422 N CB -0.050 38.562 38.487 0.207 0.000 1.068 422 N HN 0.048 nan 8.380 nan 0.000 0.510 423 F N -0.500 119.387 119.950 -0.104 0.000 2.539 423 F HA 0.598 5.126 4.527 0.002 0.000 0.318 423 F C 0.937 176.231 175.800 -0.844 0.000 1.135 423 F CA -1.003 56.822 58.000 -0.292 0.000 0.915 423 F CB 1.460 40.347 39.000 -0.187 0.000 1.176 423 F HN -0.051 nan 8.300 nan 0.000 0.440 424 G N 1.828 109.844 108.800 -1.308 0.000 2.692 424 G HA2 0.374 4.335 3.960 0.002 0.000 0.209 424 G HA3 0.374 4.335 3.960 0.002 0.000 0.209 424 G C 0.909 175.295 174.900 -0.858 0.000 1.166 424 G CA 0.265 44.696 45.100 -1.115 0.000 0.844 424 G HN 1.701 nan 8.290 nan 0.000 0.596 425 G N -1.116 106.999 108.800 -1.141 0.000 2.164 425 G HA2 -0.033 3.928 3.960 0.002 0.000 0.212 425 G HA3 -0.033 3.928 3.960 0.002 0.000 0.212 425 G C -0.260 174.505 174.900 -0.227 0.000 1.031 425 G CA 0.013 44.677 45.100 -0.726 0.000 0.730 425 G HN 1.039 nan 8.290 nan 0.000 0.501 426 V N -0.402 119.395 119.914 -0.194 0.000 2.588 426 V HA 0.956 5.078 4.120 0.002 0.000 0.304 426 V C 0.640 176.708 176.094 -0.043 0.000 1.042 426 V CA 0.016 62.287 62.300 -0.048 0.000 0.877 426 V CB 1.840 33.656 31.823 -0.011 0.000 0.996 426 V HN 1.140 nan 8.190 nan 0.000 0.425 427 G N 3.669 112.436 108.800 -0.055 0.000 2.690 427 G HA2 0.882 4.843 3.960 0.002 0.000 0.291 427 G HA3 0.882 4.843 3.960 0.002 0.000 0.291 427 G C -1.381 173.620 174.900 0.168 0.000 1.403 427 G CA -1.009 44.120 45.100 0.049 0.000 0.864 427 G HN 0.870 nan 8.290 nan 0.000 0.480 428 R N -1.739 119.045 120.500 0.473 0.000 2.643 428 R HA 0.757 5.098 4.340 0.002 0.000 0.269 428 R C -1.461 175.029 176.300 0.316 0.000 1.037 428 R CA -0.822 55.532 56.100 0.423 0.000 0.894 428 R CB 1.348 31.811 30.300 0.272 0.000 1.238 428 R HN 0.923 nan 8.270 nan 0.000 0.459 429 C N 2.587 121.927 119.300 0.067 0.000 3.006 429 C HA 0.613 5.075 4.460 0.002 0.000 0.359 429 C C -1.500 173.315 174.990 -0.293 0.000 1.103 429 C CA -0.759 58.084 59.018 -0.292 0.000 1.286 429 C CB 1.525 28.945 27.740 -0.534 0.000 1.694 429 C HN 0.925 nan 8.230 nan 0.000 0.511 430 L N 5.386 126.324 121.223 -0.475 0.000 2.275 430 L HA 0.609 4.950 4.340 0.002 0.000 0.288 430 L C 1.046 177.847 176.870 -0.115 0.000 1.046 430 L CA 0.675 55.361 54.840 -0.256 0.000 0.805 430 L CB 1.733 43.585 42.059 -0.345 0.000 1.193 430 L HN 0.940 nan 8.230 nan 0.000 0.426 431 T N 0.407 114.961 114.554 -0.000 0.000 2.900 431 T HA 0.279 4.630 4.350 0.002 0.000 0.307 431 T C 0.073 174.794 174.700 0.035 0.000 1.065 431 T CA -0.641 61.490 62.100 0.051 0.000 1.105 431 T CB 0.472 69.392 68.868 0.086 0.000 0.979 431 T HN 0.681 nan 8.240 nan 0.000 0.544 432 D N 1.143 121.578 120.400 0.058 0.000 2.414 432 D HA 0.185 4.826 4.640 0.002 0.000 0.259 432 D C 1.285 177.621 176.300 0.060 0.000 1.269 432 D CA -0.722 53.313 54.000 0.059 0.000 1.028 432 D CB -0.092 40.757 40.800 0.081 0.000 1.093 432 D HN 0.388 nan 8.370 nan 0.000 0.545 433 S N -1.169 114.568 115.700 0.061 0.000 2.440 433 S HA -0.146 4.325 4.470 0.002 0.000 0.240 433 S C 0.854 175.485 174.600 0.051 0.000 1.014 433 S CA 1.140 59.371 58.200 0.052 0.000 0.980 433 S CB -0.269 62.961 63.200 0.050 0.000 0.775 433 S HN 0.515 nan 8.310 nan 0.000 0.499 434 D N -0.267 120.182 120.400 0.081 0.000 2.368 434 D HA 0.263 4.904 4.640 0.002 0.000 0.218 434 D C 1.266 177.479 176.300 -0.145 0.000 1.112 434 D CA 0.456 54.486 54.000 0.050 0.000 0.834 434 D CB 0.548 41.490 40.800 0.236 0.000 0.953 434 D HN 0.467 nan 8.370 nan 0.000 0.505 435 G N 0.894 109.634 108.800 -0.099 0.000 2.159 435 G HA2 -0.298 3.663 3.960 0.002 0.000 0.256 435 G HA3 -0.298 3.663 3.960 0.002 0.000 0.256 435 G C 0.011 174.780 174.900 -0.217 0.000 0.977 435 G CA -0.017 44.987 45.100 -0.160 0.000 0.652 435 G HN 0.285 nan 8.290 nan 0.000 0.531 436 Y N -0.011 120.314 120.300 0.042 0.000 2.307 436 Y HA 0.618 5.169 4.550 0.001 0.000 0.324 436 Y C 0.645 176.578 175.900 0.054 0.000 1.238 436 Y CA -0.269 57.839 58.100 0.013 0.000 1.280 436 Y CB 0.789 39.218 38.460 -0.051 0.000 1.248 436 Y HN 0.451 nan 8.280 nan 0.000 0.508 437 Y N -1.275 119.110 120.300 0.142 0.000 2.615 437 Y HA 0.837 5.388 4.550 0.002 0.000 0.341 437 Y C -1.001 174.892 175.900 -0.011 0.000 1.089 437 Y CA -1.466 56.622 58.100 -0.019 0.000 1.049 437 Y CB 1.759 40.193 38.460 -0.043 0.000 1.296 437 Y HN 0.505 nan 8.280 nan 0.000 0.470 438 S N 1.003 116.646 115.700 -0.096 0.000 2.543 438 S HA 0.803 5.274 4.470 0.002 0.000 0.274 438 S C -1.973 172.580 174.600 -0.079 0.000 1.149 438 S CA -0.717 57.448 58.200 -0.058 0.000 0.866 438 S CB 1.222 64.412 63.200 -0.016 0.000 1.111 438 S HN 0.666 nan 8.310 nan 0.000 0.457 439 F N 0.677 120.826 119.950 0.332 0.000 2.613 439 F HA 0.738 5.266 4.527 0.001 0.000 0.314 439 F C 0.183 176.090 175.800 0.179 0.000 1.075 439 F CA -0.745 57.415 58.000 0.267 0.000 0.945 439 F CB 2.182 41.337 39.000 0.257 0.000 1.310 439 F HN 0.775 nan 8.300 nan 0.000 0.467 440 R N 1.248 121.939 120.500 0.318 0.000 2.502 440 R HA 0.684 5.025 4.340 0.002 0.000 0.300 440 R C -1.279 175.132 176.300 0.185 0.000 0.984 440 R CA -0.010 56.205 56.100 0.192 0.000 0.882 440 R CB 2.022 32.380 30.300 0.097 0.000 1.180 440 R HN 0.905 nan 8.270 nan 0.000 0.444 441 T N 3.103 117.770 114.554 0.188 0.000 2.612 441 T HA 0.530 4.881 4.350 0.002 0.000 0.296 441 T C -1.225 173.539 174.700 0.107 0.000 1.148 441 T CA -0.616 61.606 62.100 0.205 0.000 1.077 441 T CB 0.791 69.790 68.868 0.219 0.000 1.591 441 T HN 0.557 nan 8.240 nan 0.000 0.479 442 I N -0.230 120.341 120.570 0.002 0.000 2.693 442 I HA 0.708 4.879 4.170 0.002 0.000 0.303 442 I C -0.309 175.704 176.117 -0.173 0.000 1.025 442 I CA -1.174 60.035 61.300 -0.151 0.000 1.086 442 I CB 1.588 39.375 38.000 -0.354 0.000 1.268 442 I HN 0.547 nan 8.210 nan 0.000 0.440 443 K N 4.804 125.084 120.400 -0.200 0.000 2.416 443 K HA 0.353 4.674 4.320 0.002 0.000 0.283 443 K C -2.315 174.084 176.600 -0.336 0.000 1.037 443 K CA -1.370 54.717 56.287 -0.333 0.000 0.995 443 K CB 0.515 32.744 32.500 -0.452 0.000 0.938 443 K HN 0.457 nan 8.250 nan 0.000 0.475 444 P HA 0.129 nan 4.420 nan 0.000 0.274 444 P C -0.450 176.725 177.300 -0.209 0.000 1.231 444 P CA -0.459 62.494 63.100 -0.245 0.000 0.790 444 P CB 1.108 32.685 31.700 -0.205 0.000 0.951 445 G N 1.800 110.530 108.800 -0.117 0.000 2.425 445 G HA2 0.513 4.474 3.960 0.002 0.000 0.302 445 G HA3 0.513 4.474 3.960 0.002 0.000 0.302 445 G C -2.537 172.417 174.900 0.089 0.000 1.159 445 G CA -1.517 43.574 45.100 -0.016 0.000 0.865 445 G HN 0.345 nan 8.290 nan 0.000 0.515 446 P HA 0.203 nan 4.420 nan 0.000 0.271 446 P C -1.313 176.176 177.300 0.316 0.000 1.244 446 P CA 0.123 63.307 63.100 0.139 0.000 0.793 446 P CB 0.456 32.258 31.700 0.170 0.000 0.984 447 Y N -3.253 117.200 120.300 0.255 0.000 2.544 447 Y HA 0.681 5.233 4.550 0.003 0.000 0.342 447 Y C -3.118 172.649 175.900 -0.222 0.000 1.062 447 Y CA -3.360 54.721 58.100 -0.031 0.000 1.023 447 Y CB 0.634 39.033 38.460 -0.101 0.000 1.308 447 Y HN 0.161 nan 8.280 nan 0.000 0.457 448 P HA 0.263 nan 4.420 nan 0.000 0.281 448 P C -1.158 176.042 177.300 -0.166 0.000 1.249 448 P CA 0.068 62.560 63.100 -1.014 0.000 0.810 448 P CB 1.303 32.036 31.700 -1.612 0.000 1.008 449 W N 0.672 121.741 121.300 -0.385 0.000 3.118 449 W HA 0.447 5.108 4.660 0.001 0.000 0.328 449 W C -1.127 175.313 176.519 -0.131 0.000 1.239 449 W CA -1.185 56.074 57.345 -0.144 0.000 1.176 449 W CB 0.525 29.978 29.460 -0.012 0.000 1.433 449 W HN 0.194 nan 8.180 nan 0.000 0.562 450 R N 2.677 123.129 120.500 -0.080 0.000 2.608 450 R HA 0.149 4.490 4.340 0.002 0.000 0.277 450 R C -0.190 175.894 176.300 -0.359 0.000 1.341 450 R CA 0.079 56.046 56.100 -0.221 0.000 1.199 450 R CB 0.307 30.558 30.300 -0.081 0.000 1.156 450 R HN 0.528 nan 8.270 nan 0.000 0.558 451 N N 1.040 119.332 118.700 -0.680 0.000 2.833 451 N HA 0.151 4.892 4.740 0.002 0.000 0.168 451 N C 0.518 175.784 175.510 -0.406 0.000 1.383 451 N CA 0.254 52.882 53.050 -0.703 0.000 1.103 451 N CB 0.217 37.805 38.487 -1.499 0.000 1.235 451 N HN 0.379 nan 8.380 nan 0.000 0.437 452 G N -0.363 108.187 108.800 -0.416 0.000 2.580 452 G HA2 0.313 4.274 3.960 0.002 0.000 0.278 452 G HA3 0.313 4.274 3.960 0.002 0.000 0.278 452 G C -1.857 172.913 174.900 -0.217 0.000 1.212 452 G CA -0.735 44.229 45.100 -0.228 0.000 0.939 452 G HN 0.352 nan 8.290 nan 0.000 0.513 453 P HA 0.022 nan 4.420 nan 0.000 0.234 453 P C 0.310 177.566 177.300 -0.073 0.000 1.167 453 P CA 0.933 63.978 63.100 -0.093 0.000 0.763 453 P CB 0.375 32.046 31.700 -0.048 0.000 0.835 454 N N -0.209 118.449 118.700 -0.070 0.000 2.635 454 N HA 0.067 4.808 4.740 0.002 0.000 0.252 454 N C -1.567 173.988 175.510 0.074 0.000 1.589 454 N CA -0.171 52.904 53.050 0.042 0.000 0.828 454 N CB -0.136 38.433 38.487 0.136 0.000 1.403 454 N HN -0.297 nan 8.380 nan 0.000 0.518 455 D N 0.314 120.614 120.400 -0.167 0.000 2.175 455 D HA 0.428 5.069 4.640 0.002 0.000 0.248 455 D C -0.624 175.610 176.300 -0.109 0.000 1.047 455 D CA 0.314 54.234 54.000 -0.133 0.000 0.883 455 D CB 0.784 41.275 40.800 -0.515 0.000 1.180 455 D HN 0.222 nan 8.370 nan 0.000 0.438 456 W N 1.466 122.860 121.300 0.157 0.000 2.957 456 W HA 0.321 4.982 4.660 0.002 0.000 0.336 456 W C 0.066 176.638 176.519 0.087 0.000 1.087 456 W CA -0.870 56.564 57.345 0.148 0.000 1.235 456 W CB 1.126 30.605 29.460 0.033 0.000 1.399 456 W HN -0.113 nan 8.180 nan 0.000 0.480 457 R N 2.766 123.294 120.500 0.045 0.000 2.389 457 R HA 0.326 4.667 4.340 0.002 0.000 0.295 457 R C -2.324 173.943 176.300 -0.055 0.000 1.075 457 R CA -2.312 53.639 56.100 -0.249 0.000 1.005 457 R CB -0.038 29.787 30.300 -0.791 0.000 0.987 457 R HN 0.087 nan 8.270 nan 0.000 0.452 458 P HA 0.059 nan 4.420 nan 0.000 0.271 458 P C -0.620 176.817 177.300 0.228 0.000 1.218 458 P CA -0.252 62.898 63.100 0.082 0.000 0.780 458 P CB 0.567 32.272 31.700 0.008 0.000 0.901 459 A N 3.277 126.188 122.820 0.151 0.000 2.565 459 A HA 0.240 4.561 4.320 0.002 0.000 0.237 459 A C 0.394 178.161 177.584 0.306 0.000 1.053 459 A CA 0.691 52.795 52.037 0.110 0.000 0.755 459 A CB -0.733 18.251 19.000 -0.027 0.000 0.980 459 A HN 0.783 nan 8.150 nan 0.000 0.506 460 H N -0.472 118.669 119.070 0.118 0.000 3.017 460 H HA 0.664 5.221 4.556 0.002 0.000 0.346 460 H C -1.749 173.479 175.328 -0.166 0.000 1.286 460 H CA -1.105 54.864 56.048 -0.131 0.000 1.120 460 H CB 0.958 30.448 29.762 -0.452 0.000 1.860 460 H HN 0.464 nan 8.280 nan 0.000 0.542 461 I N 1.889 122.306 120.570 -0.255 0.000 2.474 461 I HA 0.203 4.374 4.170 0.002 0.000 0.294 461 I C -0.018 175.876 176.117 -0.370 0.000 1.005 461 I CA -0.704 60.449 61.300 -0.245 0.000 1.113 461 I CB 1.840 39.755 38.000 -0.141 0.000 1.289 461 I HN 0.426 nan 8.210 nan 0.000 0.436 462 H N 5.491 124.206 119.070 -0.592 0.000 2.548 462 H HA 0.400 4.958 4.556 0.002 0.000 0.331 462 H C -1.216 173.607 175.328 -0.842 0.000 1.093 462 H CA 0.141 55.620 56.048 -0.948 0.000 1.367 462 H CB 1.452 29.923 29.762 -2.152 0.000 1.455 462 H HN 0.300 nan 8.280 nan 0.000 0.519 463 F N -0.011 119.662 119.950 -0.461 0.000 2.576 463 F HA 0.455 4.983 4.527 0.003 0.000 0.313 463 F C 0.468 176.271 175.800 0.005 0.000 1.078 463 F CA -0.578 57.316 58.000 -0.177 0.000 0.921 463 F CB 2.490 41.450 39.000 -0.066 0.000 1.232 463 F HN 0.553 nan 8.300 nan 0.000 0.459 464 G N 2.932 111.906 108.800 0.289 0.000 2.643 464 G HA2 0.713 4.674 3.960 0.002 0.000 0.305 464 G HA3 0.713 4.674 3.960 0.002 0.000 0.305 464 G C -1.900 173.128 174.900 0.214 0.000 1.387 464 G CA -0.526 44.738 45.100 0.272 0.000 0.982 464 G HN 0.413 nan 8.290 nan 0.000 0.501 465 I N 1.520 122.194 120.570 0.174 0.000 2.499 465 I HA 0.271 4.442 4.170 0.002 0.000 0.288 465 I C 1.201 177.387 176.117 0.116 0.000 1.048 465 I CA -0.620 60.763 61.300 0.139 0.000 1.062 465 I CB 2.288 40.363 38.000 0.125 0.000 1.238 465 I HN 0.577 nan 8.210 nan 0.000 0.426 466 S N 4.129 119.907 115.700 0.130 0.000 2.336 466 S HA 0.420 4.891 4.470 0.002 0.000 0.216 466 S C 1.140 175.803 174.600 0.106 0.000 1.032 466 S CA 0.581 58.877 58.200 0.160 0.000 0.973 466 S CB -0.618 62.769 63.200 0.312 0.000 0.888 466 S HN 1.499 nan 8.310 nan 0.000 0.455 467 G N 1.820 110.684 108.800 0.107 0.000 2.725 467 G HA2 -0.135 3.826 3.960 0.002 0.000 0.220 467 G HA3 -0.135 3.826 3.960 0.002 0.000 0.220 467 G C -2.160 172.774 174.900 0.057 0.000 1.357 467 G CA -0.191 44.948 45.100 0.065 0.000 0.866 467 G HN 0.419 nan 8.290 nan 0.000 0.548 468 P HA 0.169 nan 4.420 nan 0.000 0.236 468 P C 0.686 177.986 177.300 0.002 0.000 1.177 468 P CA 1.741 64.881 63.100 0.066 0.000 0.773 468 P CB 0.221 32.029 31.700 0.181 0.000 0.878 469 S N -0.847 114.769 115.700 -0.139 0.000 2.625 469 S HA 0.359 4.830 4.470 0.002 0.000 0.271 469 S C 0.892 175.382 174.600 -0.184 0.000 1.161 469 S CA -0.786 57.297 58.200 -0.196 0.000 0.820 469 S CB 0.339 63.305 63.200 -0.390 0.000 1.137 469 S HN -0.017 nan 8.310 nan 0.000 0.470 470 I N -1.191 119.303 120.570 -0.127 0.000 3.001 470 I HA 0.243 4.414 4.170 0.002 0.000 0.268 470 I C 1.947 177.989 176.117 -0.125 0.000 1.267 470 I CA 1.020 62.272 61.300 -0.081 0.000 1.472 470 I CB -0.689 37.289 38.000 -0.037 0.000 1.089 470 I HN 0.651 nan 8.210 nan 0.000 0.468 471 A N 2.017 124.698 122.820 -0.233 0.000 2.014 471 A HA -0.104 4.218 4.320 0.002 0.000 0.218 471 A C 2.361 179.783 177.584 -0.270 0.000 1.163 471 A CA 1.934 53.818 52.037 -0.256 0.000 0.652 471 A CB -0.940 17.850 19.000 -0.350 0.000 0.808 471 A HN 0.639 nan 8.150 nan 0.000 0.449 472 T N -2.721 111.635 114.554 -0.331 0.000 3.044 472 T HA 0.164 4.516 4.350 0.002 0.000 0.250 472 T C 0.825 175.485 174.700 -0.066 0.000 1.081 472 T CA 0.372 62.353 62.100 -0.197 0.000 1.040 472 T CB -0.294 68.439 68.868 -0.224 0.000 0.962 472 T HN 0.303 nan 8.240 nan 0.000 0.506 473 K N 1.734 122.104 120.400 -0.050 0.000 2.524 473 K HA 0.341 4.662 4.320 0.002 0.000 0.279 473 K C -0.730 175.889 176.600 0.031 0.000 0.993 473 K CA -0.288 56.008 56.287 0.015 0.000 1.030 473 K CB 0.046 32.565 32.500 0.031 0.000 0.891 473 K HN 0.398 nan 8.250 nan 0.000 0.488 474 L N 4.504 125.769 121.223 0.070 0.000 2.506 474 L HA 0.581 4.922 4.340 0.002 0.000 0.257 474 L C -1.727 175.221 176.870 0.130 0.000 0.964 474 L CA -0.525 54.369 54.840 0.090 0.000 0.836 474 L CB 1.563 43.682 42.059 0.100 0.000 1.384 474 L HN 0.774 nan 8.230 nan 0.000 0.410 475 I N 2.924 123.577 120.570 0.138 0.000 2.509 475 I HA 0.669 4.840 4.170 0.002 0.000 0.293 475 I C -0.344 175.860 176.117 0.145 0.000 1.020 475 I CA -0.282 61.127 61.300 0.182 0.000 1.088 475 I CB 2.299 40.433 38.000 0.225 0.000 1.267 475 I HN 0.762 nan 8.210 nan 0.000 0.430 476 T N 4.148 118.778 114.554 0.126 0.000 2.626 476 T HA 0.451 4.802 4.350 0.002 0.000 0.299 476 T C -1.905 172.734 174.700 -0.101 0.000 1.181 476 T CA -0.444 61.683 62.100 0.045 0.000 1.053 476 T CB 1.922 70.844 68.868 0.090 0.000 1.566 476 T HN 0.602 nan 8.240 nan 0.000 0.486 477 Q N 1.086 120.726 119.800 -0.267 0.000 2.305 477 Q HA 0.564 4.905 4.340 0.002 0.000 0.271 477 Q C -1.438 174.037 176.000 -0.876 0.000 1.046 477 Q CA -0.621 54.803 55.803 -0.631 0.000 0.798 477 Q CB 2.953 31.171 28.738 -0.866 0.000 1.286 477 Q HN 0.631 nan 8.270 nan 0.000 0.435 478 L N 2.449 123.085 121.223 -0.978 0.000 2.289 478 L HA 0.547 4.888 4.340 0.002 0.000 0.285 478 L C -1.600 174.609 176.870 -1.101 0.000 1.049 478 L CA -0.406 53.685 54.840 -1.248 0.000 0.804 478 L CB 0.512 41.712 42.059 -1.432 0.000 1.195 478 L HN 0.584 nan 8.230 nan 0.000 0.428 479 Y N 3.275 123.242 120.300 -0.554 0.000 2.567 479 Y HA 0.541 5.092 4.550 0.002 0.000 0.333 479 Y C -0.632 174.958 175.900 -0.517 0.000 1.106 479 Y CA -0.627 57.253 58.100 -0.366 0.000 1.157 479 Y CB 1.350 39.703 38.460 -0.177 0.000 1.277 479 Y HN 0.351 nan 8.280 nan 0.000 0.490 480 F N 0.191 120.124 119.950 -0.028 0.000 2.420 480 F HA 0.273 4.801 4.527 0.001 0.000 0.342 480 F C 0.428 176.228 175.800 0.001 0.000 1.113 480 F CA -1.350 56.573 58.000 -0.128 0.000 1.059 480 F CB 1.044 39.856 39.000 -0.313 0.000 1.128 480 F HN 0.441 nan 8.300 nan 0.000 0.475 481 E N 1.793 122.130 120.200 0.228 0.000 2.652 481 E HA 0.235 4.587 4.350 0.002 0.000 0.255 481 E C 1.222 177.925 176.600 0.170 0.000 0.952 481 E CA 1.077 57.593 56.400 0.194 0.000 0.947 481 E CB 0.135 29.986 29.700 0.251 0.000 0.912 481 E HN 0.932 nan 8.360 nan 0.000 0.489 482 G N 3.989 112.852 108.800 0.105 0.000 2.179 482 G HA2 -0.310 3.651 3.960 0.002 0.000 0.260 482 G HA3 -0.310 3.651 3.960 0.002 0.000 0.260 482 G C 0.076 175.005 174.900 0.048 0.000 0.977 482 G CA 0.183 45.325 45.100 0.069 0.000 0.641 482 G HN 0.765 nan 8.290 nan 0.000 0.533 483 D N 1.499 121.936 120.400 0.061 0.000 2.412 483 D HA 0.222 4.863 4.640 0.002 0.000 0.257 483 D C 0.203 176.500 176.300 -0.006 0.000 1.217 483 D CA -1.031 52.988 54.000 0.031 0.000 0.897 483 D CB 1.179 42.019 40.800 0.066 0.000 1.132 483 D HN 0.255 nan 8.370 nan 0.000 0.493 484 P HA -0.097 nan 4.420 nan 0.000 0.228 484 P C 1.560 178.833 177.300 -0.045 0.000 1.151 484 P CA 0.533 63.612 63.100 -0.034 0.000 0.770 484 P CB 0.353 32.030 31.700 -0.039 0.000 0.786 485 L N -1.077 120.119 121.223 -0.045 0.000 2.395 485 L HA -0.002 4.339 4.340 0.002 0.000 0.218 485 L C 2.615 179.434 176.870 -0.084 0.000 1.130 485 L CA 0.425 55.239 54.840 -0.043 0.000 0.826 485 L CB -0.532 41.520 42.059 -0.013 0.000 0.941 485 L HN -0.127 nan 8.230 nan 0.000 0.451 486 I N 0.843 121.338 120.570 -0.125 0.000 2.127 486 I HA -0.209 3.962 4.170 0.002 0.000 0.241 486 I C -0.301 175.699 176.117 -0.196 0.000 1.075 486 I CA 1.416 62.574 61.300 -0.236 0.000 1.334 486 I CB -1.480 36.384 38.000 -0.226 0.000 1.040 486 I HN 0.245 nan 8.210 nan 0.000 0.405 487 P HA -0.100 nan 4.420 nan 0.000 0.230 487 P C 1.397 178.653 177.300 -0.073 0.000 1.158 487 P CA 1.464 64.508 63.100 -0.094 0.000 0.769 487 P CB -0.069 31.592 31.700 -0.065 0.000 0.807 488 M N -2.324 117.239 119.600 -0.062 0.000 2.414 488 M HA 0.093 4.575 4.480 0.002 0.000 0.251 488 M C 0.746 177.042 176.300 -0.008 0.000 1.116 488 M CA -0.025 55.260 55.300 -0.025 0.000 1.056 488 M CB -0.089 32.510 32.600 -0.001 0.000 1.388 488 M HN -0.137 nan 8.290 nan 0.000 0.487 489 C N 3.974 123.248 119.300 -0.044 0.000 2.555 489 C HA 0.196 4.657 4.460 0.002 0.000 0.385 489 C C -1.040 173.932 174.990 -0.031 0.000 1.296 489 C CA -1.491 57.512 59.018 -0.025 0.000 1.757 489 C CB 0.208 27.859 27.740 -0.148 0.000 2.445 489 C HN 0.254 nan 8.230 nan 0.000 0.571 490 P HA -0.080 nan 4.420 nan 0.000 0.220 490 P C 1.331 178.626 177.300 -0.008 0.000 1.148 490 P CA 1.473 64.614 63.100 0.068 0.000 0.803 490 P CB 0.053 31.849 31.700 0.161 0.000 0.782 491 I N -1.458 119.025 120.570 -0.144 0.000 2.233 491 I HA -0.159 4.012 4.170 0.002 0.000 0.243 491 I C 2.219 178.223 176.117 -0.188 0.000 1.093 491 I CA 1.022 62.129 61.300 -0.322 0.000 1.380 491 I CB -0.640 37.003 38.000 -0.595 0.000 1.067 491 I HN -0.198 nan 8.210 nan 0.000 0.413 492 V N 1.157 120.936 119.914 -0.224 0.000 2.287 492 V HA -0.308 3.813 4.120 0.002 0.000 0.248 492 V C 2.189 178.193 176.094 -0.150 0.000 1.053 492 V CA 1.893 64.047 62.300 -0.244 0.000 1.027 492 V CB -0.706 30.858 31.823 -0.432 0.000 0.646 492 V HN 0.391 nan 8.190 nan 0.000 0.447 493 K N 0.962 121.292 120.400 -0.116 0.000 2.519 493 K HA -0.111 4.211 4.320 0.002 0.000 0.196 493 K C 2.101 178.680 176.600 -0.035 0.000 1.041 493 K CA 1.240 57.486 56.287 -0.069 0.000 0.954 493 K CB -0.310 32.163 32.500 -0.046 0.000 0.774 493 K HN 0.674 nan 8.250 nan 0.000 0.480 494 S N 0.640 116.327 115.700 -0.022 0.000 2.474 494 S HA -0.068 4.403 4.470 0.002 0.000 0.235 494 S C 0.826 175.423 174.600 -0.005 0.000 0.997 494 S CA 0.390 58.606 58.200 0.027 0.000 0.949 494 S CB -0.347 62.899 63.200 0.077 0.000 0.766 494 S HN 0.164 nan 8.310 nan 0.000 0.517 495 I N 1.842 122.378 120.570 -0.056 0.000 2.297 495 I HA 0.344 4.515 4.170 0.002 0.000 0.291 495 I C 1.360 177.406 176.117 -0.118 0.000 1.033 495 I CA -0.383 60.851 61.300 -0.110 0.000 1.253 495 I CB 1.287 39.178 38.000 -0.182 0.000 1.396 495 I HN 0.206 nan 8.210 nan 0.000 0.476 496 A N 5.326 128.089 122.820 -0.096 0.000 1.969 496 A HA -0.151 4.171 4.320 0.002 0.000 0.218 496 A C 1.120 178.645 177.584 -0.099 0.000 1.169 496 A CA 0.963 52.957 52.037 -0.072 0.000 0.635 496 A CB -0.405 18.576 19.000 -0.030 0.000 0.810 496 A HN 0.811 nan 8.150 nan 0.000 0.445 497 N N 0.304 118.902 118.700 -0.171 0.000 2.419 497 N HA 0.208 4.949 4.740 0.002 0.000 0.264 497 N C -1.653 173.724 175.510 -0.222 0.000 1.031 497 N CA -1.729 51.215 53.050 -0.177 0.000 0.951 497 N CB 1.487 39.867 38.487 -0.178 0.000 1.101 497 N HN 0.015 nan 8.380 nan 0.000 0.488 498 P HA -0.159 nan 4.420 nan 0.000 0.218 498 P C 0.310 177.545 177.300 -0.109 0.000 1.148 498 P CA 1.327 64.364 63.100 -0.106 0.000 0.822 498 P CB 0.365 32.033 31.700 -0.054 0.000 0.784 499 E N 0.282 120.429 120.200 -0.089 0.000 2.150 499 E HA -0.071 4.280 4.350 0.002 0.000 0.193 499 E C 2.304 178.832 176.600 -0.120 0.000 0.985 499 E CA 1.383 57.780 56.400 -0.006 0.000 0.814 499 E CB -0.824 28.986 29.700 0.183 0.000 0.752 499 E HN 0.231 nan 8.360 nan 0.000 0.466 500 A N 0.289 122.773 122.820 -0.561 0.000 1.929 500 A HA -0.100 4.222 4.320 0.002 0.000 0.216 500 A C 2.380 179.748 177.584 -0.361 0.000 1.176 500 A CA 0.915 52.405 52.037 -0.910 0.000 0.628 500 A CB -0.458 17.646 19.000 -1.493 0.000 0.816 500 A HN 0.144 nan 8.150 nan 0.000 0.444 501 V N 0.167 119.923 119.914 -0.263 0.000 2.343 501 V HA -0.260 3.861 4.120 0.002 0.000 0.247 501 V C 2.669 178.737 176.094 -0.044 0.000 1.051 501 V CA 1.969 64.187 62.300 -0.136 0.000 1.036 501 V CB -0.719 31.020 31.823 -0.140 0.000 0.654 501 V HN 0.528 nan 8.190 nan 0.000 0.451 502 Q N -0.255 119.525 119.800 -0.033 0.000 2.181 502 Q HA -0.288 4.053 4.340 0.002 0.000 0.205 502 Q C 2.195 178.235 176.000 0.066 0.000 0.980 502 Q CA 1.719 57.537 55.803 0.025 0.000 0.862 502 Q CB -0.445 28.315 28.738 0.037 0.000 0.905 502 Q HN 0.731 nan 8.270 nan 0.000 0.429 503 Q N -0.028 119.812 119.800 0.068 0.000 2.291 503 Q HA -0.054 4.287 4.340 0.002 0.000 0.205 503 Q C 1.435 177.530 176.000 0.159 0.000 0.970 503 Q CA 0.529 56.394 55.803 0.103 0.000 0.876 503 Q CB 0.160 28.986 28.738 0.146 0.000 0.935 503 Q HN 0.350 nan 8.270 nan 0.000 0.455 504 L N 0.480 121.805 121.223 0.171 0.000 2.607 504 L HA 0.236 4.577 4.340 0.002 0.000 0.228 504 L C 0.192 177.158 176.870 0.160 0.000 1.123 504 L CA -0.223 54.761 54.840 0.241 0.000 0.890 504 L CB 0.346 42.521 42.059 0.193 0.000 1.103 504 L HN 0.125 nan 8.230 nan 0.000 0.468 505 I N 1.172 121.836 120.570 0.157 0.000 2.304 505 I HA 0.263 4.435 4.170 0.002 0.000 0.291 505 I C 0.638 176.819 176.117 0.106 0.000 1.018 505 I CA -0.373 60.979 61.300 0.086 0.000 1.260 505 I CB 1.319 39.369 38.000 0.084 0.000 1.390 505 I HN -0.023 nan 8.210 nan 0.000 0.475 506 A N 7.842 130.636 122.820 -0.043 0.000 2.450 506 A HA 0.360 4.681 4.320 0.002 0.000 0.255 506 A C -0.036 177.696 177.584 0.247 0.000 1.096 506 A CA -0.404 51.669 52.037 0.060 0.000 0.778 506 A CB 0.243 19.095 19.000 -0.246 0.000 1.031 506 A HN 0.539 nan 8.150 nan 0.000 0.494 507 K N 1.727 122.298 120.400 0.284 0.000 2.130 507 K HA 0.346 4.667 4.320 0.002 0.000 0.268 507 K C -0.428 176.300 176.600 0.212 0.000 0.983 507 K CA -0.851 55.581 56.287 0.241 0.000 0.893 507 K CB 1.552 34.133 32.500 0.134 0.000 1.066 507 K HN 0.614 nan 8.250 nan 0.000 0.450 508 L N 2.227 123.503 121.223 0.088 0.000 2.455 508 L HA 0.048 4.389 4.340 0.002 0.000 0.272 508 L C -0.164 176.602 176.870 -0.172 0.000 1.174 508 L CA 0.652 55.299 54.840 -0.322 0.000 0.869 508 L CB 0.182 42.120 42.059 -0.202 0.000 1.130 508 L HN 0.493 nan 8.230 nan 0.000 0.474 509 D N 5.003 125.267 120.400 -0.227 0.000 2.432 509 D HA 0.174 4.815 4.640 0.002 0.000 0.265 509 D C 0.764 177.002 176.300 -0.102 0.000 1.160 509 D CA -0.379 53.562 54.000 -0.098 0.000 0.911 509 D CB 0.682 41.456 40.800 -0.042 0.000 1.052 509 D HN 0.511 nan 8.370 nan 0.000 0.508 510 M N 1.379 120.927 119.600 -0.087 0.000 2.358 510 M HA -0.095 4.387 4.480 0.002 0.000 0.264 510 M C 1.204 177.475 176.300 -0.047 0.000 1.064 510 M CA 0.688 55.947 55.300 -0.069 0.000 1.093 510 M CB -0.631 31.937 32.600 -0.052 0.000 1.401 510 M HN 0.374 nan 8.290 nan 0.000 0.440 511 N N 0.677 119.353 118.700 -0.041 0.000 2.223 511 N HA -0.147 4.594 4.740 0.002 0.000 0.185 511 N C 1.232 176.722 175.510 -0.034 0.000 1.016 511 N CA 1.115 54.145 53.050 -0.033 0.000 0.863 511 N CB -0.405 38.065 38.487 -0.029 0.000 0.983 511 N HN 0.383 nan 8.380 nan 0.000 0.429 512 N N 0.257 118.935 118.700 -0.037 0.000 2.299 512 N HA 0.151 4.892 4.740 0.002 0.000 0.187 512 N C -0.158 175.339 175.510 -0.021 0.000 1.099 512 N CA -0.145 52.886 53.050 -0.032 0.000 0.867 512 N CB 0.260 38.729 38.487 -0.029 0.000 0.974 512 N HN 0.155 nan 8.380 nan 0.000 0.477 513 A N 0.159 122.962 122.820 -0.028 0.000 2.366 513 A HA 0.313 4.635 4.320 0.002 0.000 0.249 513 A C -0.162 177.416 177.584 -0.011 0.000 1.084 513 A CA -0.169 51.856 52.037 -0.020 0.000 0.794 513 A CB 0.140 19.119 19.000 -0.036 0.000 1.034 513 A HN 0.243 nan 8.150 nan 0.000 0.491 514 N N 1.525 120.224 118.700 -0.002 0.000 2.485 514 N HA 0.401 5.142 4.740 0.002 0.000 0.243 514 N C -2.851 172.658 175.510 -0.002 0.000 0.987 514 N CA -1.477 51.574 53.050 0.001 0.000 0.940 514 N CB 0.929 39.422 38.487 0.009 0.000 1.122 514 N HN 0.271 nan 8.380 nan 0.000 0.509 515 P HA -0.038 nan 4.420 nan 0.000 0.264 515 P C 0.469 177.767 177.300 -0.003 0.000 1.179 515 P CA 0.265 63.361 63.100 -0.006 0.000 0.763 515 P CB 0.390 32.086 31.700 -0.007 0.000 0.806 516 M N -0.533 119.065 119.600 -0.004 0.000 2.811 516 M HA -0.259 4.222 4.480 0.002 0.000 0.183 516 M C 0.359 176.658 176.300 -0.001 0.000 0.618 516 M CA 1.370 56.668 55.300 -0.003 0.000 0.633 516 M CB -2.050 30.548 32.600 -0.002 0.000 2.305 516 M HN 0.493 nan 8.290 nan 0.000 0.472 517 D N -0.517 119.884 120.400 0.001 0.000 3.195 517 D HA 0.263 4.904 4.640 0.002 0.000 0.245 517 D C 0.201 176.506 176.300 0.009 0.000 1.462 517 D CA 1.565 55.568 54.000 0.005 0.000 1.259 517 D CB 0.794 41.599 40.800 0.008 0.000 1.199 517 D HN 0.580 nan 8.370 nan 0.000 0.345 518 C N 0.680 119.988 119.300 0.012 0.000 3.170 518 C HA 0.781 5.242 4.460 0.002 0.000 0.319 518 C C 0.012 175.012 174.990 0.017 0.000 1.260 518 C CA -1.262 57.769 59.018 0.022 0.000 1.374 518 C CB 0.396 28.159 27.740 0.038 0.000 1.739 518 C HN 0.320 nan 8.230 nan 0.000 0.479 519 L N 1.733 122.970 121.223 0.023 0.000 2.488 519 L HA 0.817 5.158 4.340 0.002 0.000 0.249 519 L C 0.670 177.548 176.870 0.013 0.000 1.151 519 L CA -0.072 54.761 54.840 -0.012 0.000 0.806 519 L CB 1.107 43.151 42.059 -0.026 0.000 1.261 519 L HN 1.105 nan 8.230 nan 0.000 0.484 520 A N -0.122 122.651 122.820 -0.078 0.000 2.549 520 A HA 0.712 5.033 4.320 0.002 0.000 0.297 520 A C -1.972 175.483 177.584 -0.215 0.000 1.061 520 A CA -0.351 51.678 52.037 -0.014 0.000 0.690 520 A CB 1.212 20.213 19.000 0.002 0.000 1.287 520 A HN 0.462 nan 8.150 nan 0.000 0.402 521 Y N -0.032 120.353 120.300 0.143 0.000 2.499 521 Y HA 0.715 5.266 4.550 0.001 0.000 0.347 521 Y C 0.266 176.245 175.900 0.131 0.000 0.987 521 Y CA -0.443 57.748 58.100 0.151 0.000 1.044 521 Y CB 2.284 40.870 38.460 0.210 0.000 1.245 521 Y HN 0.797 nan 8.280 nan 0.000 0.461 522 R N 2.790 123.443 120.500 0.255 0.000 2.387 522 R HA 0.581 4.922 4.340 0.002 0.000 0.314 522 R C -2.255 174.208 176.300 0.272 0.000 0.958 522 R CA -0.459 55.756 56.100 0.191 0.000 0.846 522 R CB 0.530 30.896 30.300 0.110 0.000 1.147 522 R HN 0.555 nan 8.270 nan 0.000 0.447 523 F N 4.542 124.536 119.950 0.072 0.000 2.659 523 F HA 0.430 4.958 4.527 0.001 0.000 0.342 523 F C -1.414 174.430 175.800 0.073 0.000 1.168 523 F CA -0.901 57.114 58.000 0.026 0.000 1.003 523 F CB 1.344 40.306 39.000 -0.063 0.000 1.267 523 F HN 0.550 nan 8.300 nan 0.000 0.463 524 D N 6.688 126.891 120.400 -0.328 0.000 2.175 524 D HA 0.465 5.107 4.640 0.002 0.000 0.248 524 D C -0.204 175.733 176.300 -0.605 0.000 1.047 524 D CA 0.110 53.930 54.000 -0.301 0.000 0.883 524 D CB 2.486 43.200 40.800 -0.144 0.000 1.180 524 D HN 0.447 nan 8.370 nan 0.000 0.438 525 I N 1.051 121.379 120.570 -0.403 0.000 2.433 525 I HA 0.259 4.430 4.170 0.002 0.000 0.292 525 I C -0.475 175.543 176.117 -0.164 0.000 1.001 525 I CA -0.954 60.137 61.300 -0.348 0.000 1.119 525 I CB 2.007 39.843 38.000 -0.274 0.000 1.289 525 I HN -0.089 nan 8.210 nan 0.000 0.438 526 V N 7.011 126.852 119.914 -0.121 0.000 2.378 526 V HA 0.457 4.578 4.120 0.002 0.000 0.288 526 V C 0.047 176.132 176.094 -0.015 0.000 1.016 526 V CA -0.542 61.720 62.300 -0.063 0.000 0.840 526 V CB 1.449 33.230 31.823 -0.069 0.000 0.994 526 V HN 0.493 nan 8.190 nan 0.000 0.431 527 L N 3.754 124.980 121.223 0.005 0.000 2.352 527 L HA 0.620 4.961 4.340 0.002 0.000 0.269 527 L C 0.658 177.560 176.870 0.053 0.000 1.034 527 L CA -1.054 53.810 54.840 0.040 0.000 0.806 527 L CB 1.296 43.384 42.059 0.049 0.000 1.244 527 L HN 0.566 nan 8.230 nan 0.000 0.447 528 R N 0.678 121.226 120.500 0.081 0.000 2.500 528 R HA 0.022 4.364 4.340 0.002 0.000 0.281 528 R C 0.396 176.809 176.300 0.189 0.000 0.953 528 R CA 0.100 56.272 56.100 0.120 0.000 1.108 528 R CB -0.187 30.214 30.300 0.169 0.000 0.901 528 R HN 0.817 nan 8.270 nan 0.000 0.410 529 G N 1.811 110.646 108.800 0.058 0.000 2.432 529 G HA2 0.002 3.963 3.960 0.002 0.000 0.239 529 G HA3 0.002 3.963 3.960 0.002 0.000 0.239 529 G C -0.580 174.493 174.900 0.289 0.000 1.291 529 G CA -0.367 44.759 45.100 0.044 0.000 0.863 529 G HN 0.589 nan 8.290 nan 0.000 0.560 530 Q N 0.648 120.640 119.800 0.321 0.000 2.322 530 Q HA 0.562 4.903 4.340 0.002 0.000 0.265 530 Q C 0.140 176.063 176.000 -0.127 0.000 0.985 530 Q CA -0.910 54.837 55.803 -0.093 0.000 0.849 530 Q CB 1.029 29.731 28.738 -0.060 0.000 1.274 530 Q HN 0.773 nan 8.270 nan 0.000 0.449 531 R N 0.182 120.509 120.500 -0.288 0.000 2.836 531 R HA 0.770 5.111 4.340 0.002 0.000 0.269 531 R C -1.210 174.905 176.300 -0.307 0.000 1.010 531 R CA -0.877 55.044 56.100 -0.298 0.000 0.930 531 R CB 0.711 30.868 30.300 -0.239 0.000 1.218 531 R HN 0.390 nan 8.270 nan 0.000 0.473 532 K N 0.487 120.729 120.400 -0.263 0.000 2.154 532 K HA 0.276 4.597 4.320 0.002 0.000 0.264 532 K C 0.378 176.803 176.600 -0.290 0.000 1.008 532 K CA -0.019 56.133 56.287 -0.226 0.000 0.937 532 K CB 0.417 32.819 32.500 -0.163 0.000 1.002 532 K HN 0.791 nan 8.250 nan 0.000 0.469 533 T N -0.450 113.965 114.554 -0.231 0.000 2.802 533 T HA 0.466 4.817 4.350 0.002 0.000 0.305 533 T C 0.045 174.622 174.700 -0.205 0.000 1.053 533 T CA 0.491 62.449 62.100 -0.236 0.000 1.058 533 T CB 0.066 68.860 68.868 -0.122 0.000 0.988 533 T HN 1.250 nan 8.240 nan 0.000 0.539 534 H N -1.337 117.692 119.070 -0.069 0.000 3.112 534 H HA 0.405 4.962 4.556 0.002 0.000 0.347 534 H C -0.460 174.853 175.328 -0.026 0.000 1.188 534 H CA -2.370 53.580 56.048 -0.164 0.000 1.240 534 H CB -0.575 29.103 29.762 -0.140 0.000 1.920 534 H HN 0.611 nan 8.280 nan 0.000 0.535 535 F N -0.748 119.290 119.950 0.146 0.000 3.019 535 F HA -0.260 4.268 4.527 0.002 0.000 0.259 535 F C 0.546 176.390 175.800 0.073 0.000 0.976 535 F CA 1.288 59.331 58.000 0.072 0.000 0.876 535 F CB -1.546 37.468 39.000 0.023 0.000 0.784 535 F HN 0.725 nan 8.300 nan 0.000 0.786 536 E N 0.000 120.289 120.200 0.149 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.462 56.400 0.103 0.000 0.976 536 E CB 0.000 29.732 29.700 0.053 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440