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 3pch_1_P 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 0.000 177.298 177.300 -0.003 0.000 1.155 301 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 301 P CB 0.000 31.697 31.700 -0.004 0.000 0.726 302 A N -0.158 122.659 122.820 -0.005 0.000 2.406 302 A HA 0.581 4.901 4.320 0.001 0.000 0.243 302 A C 0.379 177.966 177.584 0.005 0.000 1.082 302 A CA 0.911 52.948 52.037 -0.001 0.000 0.786 302 A CB -0.331 18.667 19.000 -0.003 0.000 1.029 302 A HN 1.035 nan 8.150 nan 0.000 0.495 303 Q N 0.247 120.053 119.800 0.010 0.000 2.397 303 Q HA 0.520 4.860 4.340 0.001 0.000 0.275 303 Q C -0.884 175.126 176.000 0.018 0.000 1.090 303 Q CA -0.223 55.585 55.803 0.009 0.000 0.809 303 Q CB 1.251 29.990 28.738 0.002 0.000 1.362 303 Q HN 0.895 nan 8.270 nan 0.000 0.431 304 D N 0.711 121.120 120.400 0.016 0.000 2.470 304 D HA 0.178 4.819 4.640 0.001 0.000 0.226 304 D C 0.196 176.495 176.300 -0.001 0.000 1.196 304 D CA 0.246 54.259 54.000 0.021 0.000 0.979 304 D CB 0.065 40.877 40.800 0.020 0.000 1.059 304 D HN 0.623 nan 8.370 nan 0.000 0.515 305 N N 0.444 119.138 118.700 -0.009 0.000 2.159 305 N HA 0.130 4.871 4.740 0.001 0.000 0.217 305 N C -0.765 174.690 175.510 -0.091 0.000 1.223 305 N CA -0.538 52.485 53.050 -0.046 0.000 0.896 305 N CB 0.922 39.386 38.487 -0.039 0.000 1.064 305 N HN -0.002 nan 8.380 nan 0.000 0.518 306 S N -0.099 115.543 115.700 -0.097 0.000 2.570 306 S HA 0.592 5.063 4.470 0.001 0.000 0.286 306 S C -0.927 173.525 174.600 -0.247 0.000 1.099 306 S CA -0.892 57.162 58.200 -0.244 0.000 0.913 306 S CB 2.081 65.058 63.200 -0.371 0.000 1.085 306 S HN 0.044 nan 8.310 nan 0.000 0.480 307 R N 0.720 120.991 120.500 -0.382 0.000 2.778 307 R HA 0.605 4.946 4.340 0.001 0.000 0.277 307 R C -1.610 174.418 176.300 -0.454 0.000 0.977 307 R CA -0.510 55.454 56.100 -0.227 0.000 0.950 307 R CB 1.013 31.224 30.300 -0.148 0.000 1.165 307 R HN 0.542 nan 8.270 nan 0.000 0.474 308 F N 0.188 120.157 119.950 0.032 0.000 2.507 308 F HA 0.299 4.826 4.527 0.001 0.000 0.325 308 F C 0.471 176.300 175.800 0.049 0.000 1.116 308 F CA -1.066 56.966 58.000 0.053 0.000 0.930 308 F CB 1.613 40.639 39.000 0.044 0.000 1.146 308 F HN 0.021 nan 8.300 nan 0.000 0.447 309 V N 4.952 124.982 119.914 0.192 0.000 2.617 309 V HA -0.092 4.029 4.120 0.001 0.000 0.304 309 V C 0.630 176.790 176.094 0.110 0.000 1.040 309 V CA -0.243 62.118 62.300 0.102 0.000 1.149 309 V CB -0.408 31.418 31.823 0.004 0.000 0.914 309 V HN 0.340 nan 8.190 nan 0.000 0.487 310 I N 5.297 125.918 120.570 0.084 0.000 2.775 310 I HA 0.057 4.228 4.170 0.001 0.000 0.290 310 I C 1.145 177.309 176.117 0.078 0.000 1.203 310 I CA 0.394 61.742 61.300 0.081 0.000 1.433 310 I CB -0.437 37.602 38.000 0.065 0.000 1.354 310 I HN 0.639 nan 8.210 nan 0.000 0.579 311 R N 3.404 123.963 120.500 0.098 0.000 2.643 311 R HA 0.020 4.360 4.340 0.001 0.000 0.270 311 R C -0.112 176.280 176.300 0.152 0.000 1.061 311 R CA -0.333 55.855 56.100 0.147 0.000 1.107 311 R CB 0.361 30.752 30.300 0.151 0.000 0.999 311 R HN 0.472 nan 8.270 nan 0.000 0.460 312 D N 2.164 122.680 120.400 0.192 0.000 2.456 312 D HA 0.071 4.712 4.640 0.001 0.000 0.219 312 D C 0.423 176.902 176.300 0.299 0.000 1.126 312 D CA -0.175 53.930 54.000 0.174 0.000 0.890 312 D CB 0.581 41.427 40.800 0.075 0.000 1.025 312 D HN 0.330 nan 8.370 nan 0.000 0.511 313 R N 2.440 123.079 120.500 0.231 0.000 2.323 313 R HA 0.079 4.420 4.340 0.001 0.000 0.198 313 R C 0.954 177.367 176.300 0.188 0.000 0.988 313 R CA 0.184 56.417 56.100 0.223 0.000 1.041 313 R CB 0.285 30.670 30.300 0.143 0.000 0.926 313 R HN 0.344 nan 8.270 nan 0.000 0.476 314 N N -0.518 118.295 118.700 0.188 0.000 2.388 314 N HA -0.100 4.640 4.740 0.001 0.000 0.176 314 N C 0.942 176.567 175.510 0.193 0.000 1.062 314 N CA 0.450 53.594 53.050 0.157 0.000 0.895 314 N CB 0.201 38.764 38.487 0.126 0.000 1.018 314 N HN 0.385 nan 8.380 nan 0.000 0.456 315 W N 1.905 123.202 121.300 -0.004 0.000 2.488 315 W HA -0.001 4.659 4.660 -0.001 0.000 0.304 315 W C 0.382 176.834 176.519 -0.111 0.000 1.175 315 W CA 0.737 58.030 57.345 -0.086 0.000 1.365 315 W CB -0.230 29.138 29.460 -0.154 0.000 1.131 315 W HN -0.008 nan 8.180 nan 0.000 0.520 316 H N 1.555 120.707 119.070 0.137 0.000 2.757 316 H HA 0.087 4.644 4.556 0.002 0.000 0.370 316 H C -1.739 173.590 175.328 0.000 0.000 1.172 316 H CA -0.887 55.183 56.048 0.036 0.000 1.426 316 H CB -0.063 29.761 29.762 0.103 0.000 1.438 316 H HN -0.099 nan 8.280 nan 0.000 0.612 317 P HA -0.005 nan 4.420 nan 0.000 0.269 317 P C 0.125 177.486 177.300 0.101 0.000 1.215 317 P CA -0.277 62.867 63.100 0.074 0.000 0.780 317 P CB 1.032 32.776 31.700 0.074 0.000 0.898 318 K N 1.088 121.535 120.400 0.079 0.000 2.117 318 K HA 0.366 4.687 4.320 0.001 0.000 0.240 318 K C 1.492 178.136 176.600 0.073 0.000 1.031 318 K CA -0.500 55.831 56.287 0.074 0.000 0.909 318 K CB 0.072 32.608 32.500 0.059 0.000 1.097 318 K HN 0.425 nan 8.250 nan 0.000 0.492 319 A N 0.727 123.582 122.820 0.059 0.000 1.872 319 A HA -0.063 4.258 4.320 0.001 0.000 0.214 319 A C 0.683 178.295 177.584 0.046 0.000 1.187 319 A CA 0.956 53.023 52.037 0.050 0.000 0.614 319 A CB -0.209 18.811 19.000 0.034 0.000 0.826 319 A HN 0.408 nan 8.150 nan 0.000 0.442 320 L N 1.783 123.029 121.223 0.039 0.000 2.255 320 L HA 0.490 4.831 4.340 0.001 0.000 0.289 320 L C -0.184 176.714 176.870 0.046 0.000 1.046 320 L CA 0.687 55.545 54.840 0.030 0.000 0.816 320 L CB 0.981 43.051 42.059 0.019 0.000 1.197 320 L HN 0.239 nan 8.230 nan 0.000 0.427 321 T N 2.804 117.395 114.554 0.062 0.000 3.209 321 T HA 0.385 4.736 4.350 0.001 0.000 0.366 321 T C -1.969 172.786 174.700 0.093 0.000 1.293 321 T CA -1.351 60.800 62.100 0.086 0.000 1.417 321 T CB 0.862 69.807 68.868 0.128 0.000 1.013 321 T HN 0.426 nan 8.240 nan 0.000 0.572 322 P HA -0.127 nan 4.420 nan 0.000 0.218 322 P C 0.836 178.171 177.300 0.059 0.000 1.146 322 P CA 1.139 64.262 63.100 0.039 0.000 0.820 322 P CB 0.170 31.881 31.700 0.018 0.000 0.778 323 D N -2.225 118.226 120.400 0.085 0.000 2.264 323 D HA -0.130 4.511 4.640 0.001 0.000 0.208 323 D C 0.552 176.959 176.300 0.179 0.000 0.966 323 D CA 0.776 54.830 54.000 0.089 0.000 0.864 323 D CB -0.650 40.190 40.800 0.067 0.000 0.933 323 D HN 0.233 nan 8.370 nan 0.000 0.499 324 Y N 2.458 122.799 120.300 0.068 0.000 2.650 324 Y HA 0.174 4.724 4.550 0.001 0.000 0.343 324 Y C 1.071 177.024 175.900 0.088 0.000 1.078 324 Y CA -1.096 57.090 58.100 0.142 0.000 1.356 324 Y CB -0.274 38.283 38.460 0.162 0.000 1.204 324 Y HN -0.260 nan 8.280 nan 0.000 0.508 325 K N 1.530 121.995 120.400 0.107 0.000 2.059 325 K HA -0.209 4.111 4.320 0.001 0.000 0.212 325 K C 1.750 178.258 176.600 -0.153 0.000 1.050 325 K CA 2.352 58.616 56.287 -0.038 0.000 0.927 325 K CB -0.075 32.403 32.500 -0.038 0.000 0.714 325 K HN 0.546 nan 8.250 nan 0.000 0.447 326 T N 0.682 115.058 114.554 -0.296 0.000 2.803 326 T HA -0.157 4.194 4.350 0.001 0.000 0.269 326 T C 2.000 176.483 174.700 -0.361 0.000 1.052 326 T CA 1.627 63.524 62.100 -0.337 0.000 1.136 326 T CB -0.305 68.366 68.868 -0.329 0.000 0.864 326 T HN 0.451 nan 8.240 nan 0.000 0.467 327 S N 1.074 116.471 115.700 -0.505 0.000 2.442 327 S HA -0.042 4.429 4.470 0.001 0.000 0.236 327 S C 1.982 176.509 174.600 -0.122 0.000 1.007 327 S CA 0.562 58.603 58.200 -0.265 0.000 0.965 327 S CB -0.762 62.339 63.200 -0.166 0.000 0.773 327 S HN 0.537 nan 8.310 nan 0.000 0.504 328 I N 2.034 122.541 120.570 -0.105 0.000 2.099 328 I HA -0.168 4.003 4.170 0.001 0.000 0.239 328 I C 3.010 179.098 176.117 -0.047 0.000 1.066 328 I CA 1.560 62.827 61.300 -0.056 0.000 1.324 328 I CB -0.605 37.368 38.000 -0.045 0.000 1.037 328 I HN 0.476 nan 8.210 nan 0.000 0.401 329 A N 0.306 123.092 122.820 -0.056 0.000 2.123 329 A HA 0.023 4.344 4.320 0.001 0.000 0.214 329 A C 1.732 179.292 177.584 -0.040 0.000 1.152 329 A CA 0.556 52.568 52.037 -0.042 0.000 0.728 329 A CB -0.255 18.721 19.000 -0.040 0.000 0.814 329 A HN 0.369 nan 8.150 nan 0.000 0.464 330 R N 0.624 121.091 120.500 -0.055 0.000 2.791 330 R HA 0.221 4.562 4.340 0.001 0.000 0.357 330 R C -0.767 175.515 176.300 -0.029 0.000 1.173 330 R CA 0.336 56.411 56.100 -0.043 0.000 1.060 330 R CB 0.346 30.615 30.300 -0.051 0.000 1.406 330 R HN 0.427 nan 8.270 nan 0.000 0.580 331 S N -0.265 115.422 115.700 -0.022 0.000 2.538 331 S HA 0.570 5.041 4.470 0.001 0.000 0.288 331 S C -2.614 171.985 174.600 -0.002 0.000 1.108 331 S CA -1.804 56.392 58.200 -0.007 0.000 0.971 331 S CB 2.143 65.341 63.200 -0.003 0.000 1.041 331 S HN -0.101 nan 8.310 nan 0.000 0.483 332 P HA 0.344 nan 4.420 nan 0.000 0.269 332 P C 0.311 177.614 177.300 0.006 0.000 1.215 332 P CA -0.558 62.544 63.100 0.005 0.000 0.780 332 P CB 0.520 32.225 31.700 0.009 0.000 0.898 333 R N -0.144 120.359 120.500 0.005 0.000 2.254 333 R HA 0.141 4.481 4.340 0.001 0.000 0.193 333 R C 0.465 176.770 176.300 0.009 0.000 0.929 333 R CA 0.432 56.536 56.100 0.006 0.000 1.038 333 R CB 0.164 30.466 30.300 0.004 0.000 1.009 333 R HN 0.561 nan 8.270 nan 0.000 0.512 334 Q N 0.424 120.229 119.800 0.009 0.000 2.227 334 Q HA 0.448 4.789 4.340 0.001 0.000 0.245 334 Q C -0.339 175.669 176.000 0.013 0.000 0.926 334 Q CA -0.384 55.425 55.803 0.010 0.000 0.895 334 Q CB 1.486 30.229 28.738 0.009 0.000 1.230 334 Q HN 0.060 nan 8.270 nan 0.000 0.450 335 A N 2.255 125.084 122.820 0.015 0.000 2.445 335 A HA 0.304 4.625 4.320 0.001 0.000 0.242 335 A C 0.150 177.745 177.584 0.018 0.000 1.075 335 A CA -0.382 51.666 52.037 0.018 0.000 0.777 335 A CB 0.068 19.079 19.000 0.019 0.000 1.013 335 A HN 0.684 nan 8.150 nan 0.000 0.493 336 L N 1.466 122.701 121.223 0.020 0.000 2.467 336 L HA 0.177 4.518 4.340 0.001 0.000 0.270 336 L C -0.188 176.694 176.870 0.020 0.000 1.205 336 L CA -0.355 54.497 54.840 0.019 0.000 0.828 336 L CB 0.398 42.470 42.059 0.022 0.000 1.101 336 L HN 0.399 nan 8.230 nan 0.000 0.479 337 V N 1.826 121.751 119.914 0.018 0.000 2.350 337 V HA 0.162 4.283 4.120 0.001 0.000 0.276 337 V C 0.292 176.399 176.094 0.021 0.000 1.028 337 V CA -0.382 61.929 62.300 0.018 0.000 0.860 337 V CB 1.332 33.164 31.823 0.016 0.000 0.990 337 V HN 0.788 nan 8.190 nan 0.000 0.453 338 S N 6.466 122.180 115.700 0.024 0.000 2.548 338 S HA 0.655 5.126 4.470 0.001 0.000 0.277 338 S C -0.134 174.482 174.600 0.026 0.000 1.315 338 S CA -0.279 57.937 58.200 0.027 0.000 1.050 338 S CB 0.462 63.681 63.200 0.031 0.000 0.918 338 S HN 0.706 nan 8.310 nan 0.000 0.497 339 I N 0.157 120.745 120.570 0.029 0.000 2.686 339 I HA 0.632 4.803 4.170 0.001 0.000 0.295 339 I C -2.631 173.507 176.117 0.035 0.000 1.114 339 I CA -2.590 58.727 61.300 0.029 0.000 1.038 339 I CB 1.550 39.564 38.000 0.024 0.000 1.238 339 I HN 0.339 nan 8.210 nan 0.000 0.420 340 P HA 0.181 nan 4.420 nan 0.000 0.269 340 P C -1.140 176.187 177.300 0.045 0.000 1.215 340 P CA -0.079 63.045 63.100 0.041 0.000 0.780 340 P CB 0.557 32.279 31.700 0.037 0.000 0.898 341 Q N 0.521 120.355 119.800 0.057 0.000 2.314 341 Q HA 0.414 4.755 4.340 0.001 0.000 0.258 341 Q C 0.358 176.392 176.000 0.057 0.000 0.954 341 Q CA -0.184 55.661 55.803 0.070 0.000 0.890 341 Q CB 0.827 29.632 28.738 0.112 0.000 1.210 341 Q HN 0.618 nan 8.270 nan 0.000 0.410 342 S N 1.183 116.915 115.700 0.054 0.000 2.704 342 S HA 0.388 4.859 4.470 0.001 0.000 0.296 342 S C 0.677 175.305 174.600 0.047 0.000 1.138 342 S CA -0.930 57.295 58.200 0.042 0.000 0.875 342 S CB 0.683 63.901 63.200 0.030 0.000 1.151 342 S HN 0.784 nan 8.310 nan 0.000 0.500 343 I N 1.315 121.907 120.570 0.037 0.000 2.315 343 I HA -0.202 3.969 4.170 0.001 0.000 0.251 343 I C 2.000 178.135 176.117 0.031 0.000 1.125 343 I CA 1.640 62.961 61.300 0.036 0.000 1.392 343 I CB -0.403 37.611 38.000 0.023 0.000 1.065 343 I HN 0.771 nan 8.210 nan 0.000 0.424 344 S N 0.585 116.299 115.700 0.024 0.000 2.370 344 S HA -0.217 4.254 4.470 0.001 0.000 0.226 344 S C 1.650 176.257 174.600 0.012 0.000 1.033 344 S CA 1.793 60.002 58.200 0.015 0.000 1.011 344 S CB -0.180 63.027 63.200 0.012 0.000 0.852 344 S HN 0.538 nan 8.310 nan 0.000 0.457 345 E N 0.211 120.424 120.200 0.022 0.000 2.276 345 E HA 0.020 4.371 4.350 0.001 0.000 0.193 345 E C 2.097 178.704 176.600 0.011 0.000 0.983 345 E CA 1.065 57.472 56.400 0.012 0.000 0.861 345 E CB -0.198 29.518 29.700 0.025 0.000 0.817 345 E HN 0.609 nan 8.360 nan 0.000 0.485 346 T N -1.563 113.041 114.554 0.083 0.000 3.144 346 T HA 0.093 4.443 4.350 0.001 0.000 0.249 346 T C 0.728 175.527 174.700 0.165 0.000 1.089 346 T CA 0.225 62.447 62.100 0.205 0.000 0.989 346 T CB -0.392 68.669 68.868 0.322 0.000 0.992 346 T HN 0.123 nan 8.240 nan 0.000 0.540 347 T N -2.189 112.397 114.554 0.054 0.000 2.910 347 T HA 0.828 5.179 4.350 0.001 0.000 0.287 347 T C 0.049 174.738 174.700 -0.019 0.000 1.050 347 T CA -0.445 61.673 62.100 0.031 0.000 1.011 347 T CB 1.893 70.773 68.868 0.020 0.000 1.195 347 T HN 0.588 nan 8.240 nan 0.000 0.540 348 G N 0.270 109.052 108.800 -0.031 0.000 2.441 348 G HA2 0.599 4.560 3.960 0.001 0.000 0.294 348 G HA3 0.599 4.560 3.960 0.001 0.000 0.294 348 G C -3.171 171.661 174.900 -0.112 0.000 1.393 348 G CA -1.035 44.032 45.100 -0.055 0.000 0.796 348 G HN 0.799 nan 8.290 nan 0.000 0.494 349 P HA 0.257 nan 4.420 nan 0.000 0.271 349 P C -1.072 175.885 177.300 -0.572 0.000 1.218 349 P CA -0.393 62.432 63.100 -0.459 0.000 0.780 349 P CB 1.142 32.431 31.700 -0.685 0.000 0.901 350 N N 1.934 120.296 118.700 -0.563 0.000 2.446 350 N HA 0.179 4.920 4.740 0.001 0.000 0.265 350 N C -0.511 174.723 175.510 -0.461 0.000 0.975 350 N CA -0.518 52.315 53.050 -0.363 0.000 0.928 350 N CB 0.331 38.717 38.487 -0.168 0.000 1.160 350 N HN 0.135 nan 8.380 nan 0.000 0.495 351 F N 1.371 121.345 119.950 0.040 0.000 2.692 351 F HA 0.204 4.732 4.527 0.001 0.000 0.303 351 F C 2.114 177.959 175.800 0.074 0.000 1.114 351 F CA -0.235 57.806 58.000 0.069 0.000 1.361 351 F CB 0.075 39.160 39.000 0.142 0.000 1.063 351 F HN 0.419 nan 8.300 nan 0.000 0.550 352 S N -0.624 115.104 115.700 0.046 0.000 2.387 352 S HA -0.262 4.209 4.470 0.001 0.000 0.230 352 S C 1.365 175.857 174.600 -0.180 0.000 1.035 352 S CA 1.655 59.795 58.200 -0.099 0.000 1.014 352 S CB -0.538 62.446 63.200 -0.361 0.000 0.836 352 S HN 0.587 nan 8.310 nan 0.000 0.466 353 H N -0.608 118.533 119.070 0.119 0.000 2.526 353 H HA 0.324 4.881 4.556 0.002 0.000 0.274 353 H C 0.063 175.395 175.328 0.006 0.000 0.999 353 H CA -0.637 55.448 56.048 0.063 0.000 1.157 353 H CB 0.127 29.904 29.762 0.026 0.000 1.407 353 H HN 0.152 nan 8.280 nan 0.000 0.568 354 L N 1.453 122.694 121.223 0.029 0.000 2.456 354 L HA 0.227 4.568 4.340 0.001 0.000 0.272 354 L C 0.869 177.465 176.870 -0.456 0.000 1.189 354 L CA 0.013 54.689 54.840 -0.274 0.000 0.846 354 L CB 0.660 42.453 42.059 -0.444 0.000 1.111 354 L HN 0.131 nan 8.230 nan 0.000 0.475 355 G N 5.080 113.675 108.800 -0.341 0.000 2.530 355 G HA2 0.348 4.309 3.960 0.001 0.000 0.313 355 G HA3 0.348 4.309 3.960 0.001 0.000 0.313 355 G C -0.685 174.060 174.900 -0.258 0.000 0.971 355 G CA -0.386 44.602 45.100 -0.187 0.000 1.237 355 G HN 0.448 nan 8.290 nan 0.000 0.446 356 F N 1.637 121.606 119.950 0.031 0.000 2.384 356 F HA 0.489 5.017 4.527 0.002 0.000 0.338 356 F C 1.293 177.098 175.800 0.007 0.000 1.103 356 F CA -0.458 57.555 58.000 0.021 0.000 1.157 356 F CB 1.342 40.352 39.000 0.015 0.000 1.167 356 F HN 0.481 nan 8.300 nan 0.000 0.529 357 G N 0.684 109.598 108.800 0.190 0.000 2.569 357 G HA2 0.375 4.336 3.960 0.001 0.000 0.249 357 G HA3 0.375 4.336 3.960 0.001 0.000 0.249 357 G C 0.799 175.737 174.900 0.063 0.000 1.216 357 G CA -0.180 44.969 45.100 0.081 0.000 0.845 357 G HN 0.921 nan 8.290 nan 0.000 0.568 358 A N 0.265 123.023 122.820 -0.103 0.000 1.940 358 A HA -0.090 4.230 4.320 0.001 0.000 0.219 358 A C 1.523 179.043 177.584 -0.106 0.000 1.176 358 A CA 1.441 53.344 52.037 -0.223 0.000 0.631 358 A CB -0.348 18.311 19.000 -0.568 0.000 0.814 358 A HN 0.637 nan 8.150 nan 0.000 0.446 359 H N -0.971 118.222 119.070 0.206 0.000 2.469 359 H HA 0.191 4.747 4.556 0.001 0.000 0.286 359 H C 0.141 175.613 175.328 0.241 0.000 1.106 359 H CA -0.292 55.871 56.048 0.192 0.000 1.055 359 H CB -0.043 29.774 29.762 0.093 0.000 1.618 359 H HN 0.390 nan 8.280 nan 0.000 0.559 360 D N 0.233 120.874 120.400 0.402 0.000 2.178 360 D HA -0.132 4.509 4.640 0.001 0.000 0.201 360 D C 1.750 178.298 176.300 0.413 0.000 0.980 360 D CA 1.262 55.471 54.000 0.348 0.000 0.842 360 D CB -0.006 40.996 40.800 0.337 0.000 0.948 360 D HN 0.774 nan 8.370 nan 0.000 0.472 361 H N -2.690 116.518 119.070 0.230 0.000 2.549 361 H HA 0.262 4.819 4.556 0.001 0.000 0.279 361 H C -0.323 175.202 175.328 0.329 0.000 1.018 361 H CA -0.435 55.805 56.048 0.320 0.000 1.175 361 H CB 0.373 30.136 29.762 0.001 0.000 1.485 361 H HN -0.209 nan 8.280 nan 0.000 0.543 362 D N 1.229 121.524 120.400 -0.175 0.000 2.462 362 D HA 0.082 4.722 4.640 0.001 0.000 0.249 362 D C 0.448 176.765 176.300 0.028 0.000 1.117 362 D CA -0.623 53.283 54.000 -0.156 0.000 0.900 362 D CB 1.008 41.631 40.800 -0.296 0.000 1.039 362 D HN 0.205 nan 8.370 nan 0.000 0.516 363 L N 3.118 124.395 121.223 0.091 0.000 2.456 363 L HA -0.036 4.305 4.340 0.001 0.000 0.224 363 L C 1.932 178.901 176.870 0.165 0.000 1.148 363 L CA 0.598 55.494 54.840 0.093 0.000 0.825 363 L CB -0.329 41.793 42.059 0.106 0.000 0.937 363 L HN 0.436 nan 8.230 nan 0.000 0.450 364 L N -1.570 119.731 121.223 0.131 0.000 2.270 364 L HA -0.004 4.336 4.340 0.001 0.000 0.210 364 L C 1.893 178.800 176.870 0.062 0.000 1.104 364 L CA 1.499 56.411 54.840 0.119 0.000 0.804 364 L CB -0.197 41.903 42.059 0.067 0.000 0.937 364 L HN 0.192 nan 8.230 nan 0.000 0.450 365 L N -0.881 120.340 121.223 -0.004 0.000 2.642 365 L HA 0.129 4.470 4.340 0.001 0.000 0.233 365 L C 1.407 178.291 176.870 0.024 0.000 1.077 365 L CA 0.147 54.944 54.840 -0.072 0.000 0.879 365 L CB -0.285 41.554 42.059 -0.367 0.000 1.151 365 L HN 0.313 nan 8.230 nan 0.000 0.495 366 N N 0.421 119.179 118.700 0.097 0.000 2.571 366 N HA -0.088 4.653 4.740 0.001 0.000 0.189 366 N C 0.011 175.626 175.510 0.176 0.000 1.154 366 N CA 0.400 53.545 53.050 0.157 0.000 0.907 366 N CB 0.026 38.617 38.487 0.174 0.000 0.977 366 N HN 0.258 nan 8.380 nan 0.000 0.449 372 L N 1.472 122.727 121.223 0.054 0.000 2.322 372 L HA 0.635 4.975 4.340 0.001 0.000 0.279 372 L C -1.866 175.047 176.870 0.071 0.000 1.036 372 L CA -2.270 52.606 54.840 0.060 0.000 0.807 372 L CB 1.222 43.301 42.059 0.034 0.000 1.226 372 L HN 0.295 nan 8.230 nan 0.000 0.433 373 P HA 0.222 nan 4.420 nan 0.000 0.272 373 P C -0.510 176.782 177.300 -0.013 0.000 1.223 373 P CA -0.096 63.047 63.100 0.073 0.000 0.784 373 P CB 0.513 32.285 31.700 0.120 0.000 0.923 374 I N 1.366 121.906 120.570 -0.050 0.000 2.395 374 I HA 0.604 4.775 4.170 0.001 0.000 0.289 374 I C 1.031 177.070 176.117 -0.130 0.000 1.023 374 I CA 0.771 62.031 61.300 -0.068 0.000 1.350 374 I CB 0.529 38.498 38.000 -0.051 0.000 1.409 374 I HN 0.581 nan 8.210 nan 0.000 0.507 375 G N 4.453 113.187 108.800 -0.110 0.000 2.361 375 G HA2 0.030 3.991 3.960 0.001 0.000 0.305 375 G HA3 0.030 3.991 3.960 0.001 0.000 0.305 375 G C -1.418 173.419 174.900 -0.105 0.000 1.367 375 G CA -1.027 43.988 45.100 -0.142 0.000 0.951 375 G HN 0.528 nan 8.290 nan 0.000 0.615 376 E N 0.788 120.920 120.200 -0.113 0.000 2.220 376 E HA 0.256 4.607 4.350 0.001 0.000 0.272 376 E C 0.342 176.915 176.600 -0.045 0.000 1.099 376 E CA -0.000 56.357 56.400 -0.072 0.000 0.907 376 E CB 0.703 30.353 29.700 -0.084 0.000 1.022 376 E HN 0.357 nan 8.360 nan 0.000 0.428 377 R N 3.460 123.954 120.500 -0.010 0.000 2.370 377 R HA 0.290 4.631 4.340 0.001 0.000 0.309 377 R C 0.273 176.613 176.300 0.067 0.000 1.059 377 R CA 0.151 56.266 56.100 0.025 0.000 0.981 377 R CB -0.030 30.286 30.300 0.027 0.000 0.972 377 R HN 0.542 nan 8.270 nan 0.000 0.437 378 I N -0.905 119.728 120.570 0.104 0.000 2.994 378 I HA 0.536 4.707 4.170 0.001 0.000 0.306 378 I C -0.861 175.375 176.117 0.199 0.000 1.195 378 I CA -1.285 60.122 61.300 0.178 0.000 1.001 378 I CB 2.098 40.263 38.000 0.274 0.000 1.244 378 I HN 0.393 nan 8.210 nan 0.000 0.437 379 I N 4.147 124.849 120.570 0.219 0.000 2.377 379 I HA 0.484 4.655 4.170 0.001 0.000 0.293 379 I C -0.760 175.540 176.117 0.305 0.000 0.987 379 I CA -1.049 60.385 61.300 0.223 0.000 1.185 379 I CB 2.012 40.101 38.000 0.147 0.000 1.341 379 I HN 0.310 nan 8.210 nan 0.000 0.455 380 V N 5.818 125.954 119.914 0.370 0.000 2.378 380 V HA 0.800 4.921 4.120 0.001 0.000 0.288 380 V C 0.005 176.352 176.094 0.421 0.000 1.016 380 V CA -0.356 62.215 62.300 0.452 0.000 0.840 380 V CB 1.166 33.314 31.823 0.541 0.000 0.994 380 V HN 0.852 nan 8.190 nan 0.000 0.431 381 A N 3.461 126.398 122.820 0.196 0.000 2.556 381 A HA 1.086 5.406 4.320 0.001 0.000 0.294 381 A C -0.045 177.369 177.584 -0.284 0.000 1.091 381 A CA -0.074 51.854 52.037 -0.181 0.000 0.704 381 A CB 2.264 21.220 19.000 -0.074 0.000 1.300 381 A HN 1.546 nan 8.150 nan 0.000 0.406 382 G N -0.305 108.106 108.800 -0.648 0.000 2.325 382 G HA2 0.530 4.491 3.960 0.001 0.000 0.295 382 G HA3 0.530 4.491 3.960 0.001 0.000 0.295 382 G C -1.591 173.166 174.900 -0.238 0.000 1.274 382 G CA -0.701 44.243 45.100 -0.260 0.000 0.857 382 G HN 0.766 nan 8.290 nan 0.000 0.499 383 R N -1.041 119.406 120.500 -0.089 0.000 2.807 383 R HA 0.689 5.030 4.340 0.001 0.000 0.276 383 R C -1.240 175.034 176.300 -0.044 0.000 0.979 383 R CA -0.645 55.316 56.100 -0.230 0.000 0.928 383 R CB 2.404 32.414 30.300 -0.483 0.000 1.191 383 R HN 0.399 nan 8.270 nan 0.000 0.471 384 V N 4.610 124.503 119.914 -0.036 0.000 2.370 384 V HA 0.416 4.537 4.120 0.001 0.000 0.283 384 V C -0.052 176.014 176.094 -0.048 0.000 1.023 384 V CA -0.561 61.737 62.300 -0.004 0.000 0.857 384 V CB 1.218 33.073 31.823 0.055 0.000 0.985 384 V HN 0.580 nan 8.190 nan 0.000 0.443 385 V N 1.461 121.351 119.914 -0.040 0.000 3.102 385 V HA 0.859 4.980 4.120 0.001 0.000 0.312 385 V C -0.725 175.375 176.094 0.010 0.000 1.135 385 V CA -0.827 61.459 62.300 -0.023 0.000 1.022 385 V CB 2.295 34.093 31.823 -0.042 0.000 1.056 385 V HN 0.784 nan 8.190 nan 0.000 0.436 386 D N 0.674 121.100 120.400 0.042 0.000 2.478 386 D HA 0.290 4.931 4.640 0.001 0.000 0.263 386 D C 0.782 177.087 176.300 0.007 0.000 1.153 386 D CA -0.425 53.615 54.000 0.067 0.000 1.038 386 D CB 1.203 42.092 40.800 0.148 0.000 1.120 386 D HN 0.635 nan 8.370 nan 0.000 0.564 387 Q N -1.099 118.661 119.800 -0.066 0.000 2.297 387 Q HA -0.170 4.171 4.340 0.001 0.000 0.208 387 Q C 0.954 176.793 176.000 -0.268 0.000 0.981 387 Q CA 1.345 57.019 55.803 -0.216 0.000 0.876 387 Q CB -0.384 28.163 28.738 -0.318 0.000 0.921 387 Q HN 0.534 nan 8.270 nan 0.000 0.446 388 Y N -0.709 119.582 120.300 -0.015 0.000 2.490 388 Y HA 0.177 4.728 4.550 0.002 0.000 0.281 388 Y C 1.582 177.471 175.900 -0.019 0.000 1.174 388 Y CA 0.500 58.589 58.100 -0.019 0.000 1.295 388 Y CB 0.404 38.853 38.460 -0.019 0.000 1.062 388 Y HN 0.199 nan 8.280 nan 0.000 0.522 389 G N 0.655 109.506 108.800 0.086 0.000 2.143 389 G HA2 -0.329 3.631 3.960 0.001 0.000 0.249 389 G HA3 -0.329 3.631 3.960 0.001 0.000 0.249 389 G C 0.266 175.193 174.900 0.045 0.000 0.981 389 G CA 0.142 45.268 45.100 0.044 0.000 0.665 389 G HN 0.371 nan 8.290 nan 0.000 0.528 390 K N 1.245 121.689 120.400 0.073 0.000 2.234 390 K HA 0.524 4.845 4.320 0.001 0.000 0.282 390 K C -2.190 174.425 176.600 0.025 0.000 1.039 390 K CA -2.012 54.304 56.287 0.048 0.000 0.928 390 K CB 1.222 33.759 32.500 0.063 0.000 1.039 390 K HN 0.018 nan 8.250 nan 0.000 0.470 391 P HA -0.055 nan 4.420 nan 0.000 0.267 391 P C -0.968 176.333 177.300 0.002 0.000 1.200 391 P CA -0.305 62.776 63.100 -0.033 0.000 0.772 391 P CB 0.627 32.299 31.700 -0.047 0.000 0.855 392 V N 4.696 124.609 119.914 -0.001 0.000 2.257 392 V HA 0.262 4.383 4.120 0.001 0.000 0.269 392 V C -1.975 174.139 176.094 0.033 0.000 1.040 392 V CA -1.750 60.572 62.300 0.035 0.000 0.813 392 V CB 0.796 32.651 31.823 0.053 0.000 1.065 392 V HN 0.555 nan 8.190 nan 0.000 0.457 393 P HA 0.291 nan 4.420 nan 0.000 0.281 393 P C -0.032 177.297 177.300 0.047 0.000 1.249 393 P CA -0.431 62.690 63.100 0.035 0.000 0.810 393 P CB 0.354 32.072 31.700 0.030 0.000 1.008 394 N N -2.496 116.231 118.700 0.045 0.000 2.714 394 N HA -0.166 4.575 4.740 0.001 0.000 0.252 394 N C -0.361 175.207 175.510 0.097 0.000 1.014 394 N CA 0.853 53.936 53.050 0.054 0.000 0.735 394 N CB -1.546 36.962 38.487 0.035 0.000 0.924 394 N HN 0.448 nan 8.380 nan 0.000 0.540 395 T N 0.193 114.810 114.554 0.105 0.000 2.895 395 T HA 0.555 4.906 4.350 0.001 0.000 0.283 395 T C -0.544 174.249 174.700 0.155 0.000 1.014 395 T CA -0.760 61.428 62.100 0.148 0.000 1.037 395 T CB 1.048 69.987 68.868 0.118 0.000 1.006 395 T HN 0.218 nan 8.240 nan 0.000 0.468 396 L N 5.887 127.240 121.223 0.217 0.000 2.290 396 L HA 0.619 4.960 4.340 0.001 0.000 0.284 396 L C -1.058 175.869 176.870 0.095 0.000 1.078 396 L CA 0.003 54.928 54.840 0.142 0.000 0.815 396 L CB 0.734 42.809 42.059 0.027 0.000 1.162 396 L HN 0.385 nan 8.230 nan 0.000 0.435 397 V N 5.267 125.237 119.914 0.092 0.000 2.407 397 V HA 0.502 4.622 4.120 0.001 0.000 0.291 397 V C -0.329 175.865 176.094 0.166 0.000 1.018 397 V CA -0.679 61.690 62.300 0.114 0.000 0.842 397 V CB 1.334 33.202 31.823 0.075 0.000 0.996 397 V HN 0.788 nan 8.190 nan 0.000 0.426 398 E N 4.984 125.211 120.200 0.045 0.000 2.227 398 E HA 0.861 5.211 4.350 0.001 0.000 0.268 398 E C -0.776 175.667 176.600 -0.263 0.000 0.907 398 E CA -0.917 55.473 56.400 -0.016 0.000 0.786 398 E CB 2.559 32.291 29.700 0.055 0.000 1.191 398 E HN 0.738 nan 8.360 nan 0.000 0.411 399 M N 0.139 119.522 119.600 -0.362 0.000 2.520 399 M HA 0.720 5.201 4.480 0.001 0.000 0.283 399 M C -1.955 174.297 176.300 -0.080 0.000 1.237 399 M CA -0.690 54.268 55.300 -0.569 0.000 0.885 399 M CB 1.300 33.045 32.600 -1.426 0.000 1.727 399 M HN 0.604 nan 8.290 nan 0.000 0.468 400 W N 0.937 122.095 121.300 -0.237 0.000 3.167 400 W HA 0.869 5.530 4.660 0.002 0.000 0.324 400 W C -1.845 174.716 176.519 0.071 0.000 1.230 400 W CA -0.441 56.855 57.345 -0.083 0.000 1.184 400 W CB 1.005 30.433 29.460 -0.053 0.000 1.414 400 W HN 1.177 nan 8.180 nan 0.000 0.551 401 Q N 1.544 121.485 119.800 0.236 0.000 2.756 401 Q HA 0.715 5.056 4.340 0.001 0.000 0.295 401 Q C -1.241 174.799 176.000 0.067 0.000 0.903 401 Q CA -1.160 54.725 55.803 0.137 0.000 0.768 401 Q CB 1.292 30.019 28.738 -0.017 0.000 1.472 401 Q HN 0.952 nan 8.270 nan 0.000 0.416 402 A N 1.193 123.736 122.820 -0.461 0.000 2.267 402 A HA 0.493 4.814 4.320 0.001 0.000 0.271 402 A C -0.006 177.473 177.584 -0.174 0.000 1.131 402 A CA 0.172 51.816 52.037 -0.654 0.000 0.818 402 A CB -0.159 18.209 19.000 -1.053 0.000 1.118 402 A HN 0.844 nan 8.150 nan 0.000 0.501 403 N N -0.883 117.707 118.700 -0.184 0.000 2.381 403 N HA 0.382 5.123 4.740 0.001 0.000 0.289 403 N C 0.915 176.224 175.510 -0.335 0.000 1.288 403 N CA 0.277 53.112 53.050 -0.358 0.000 0.960 403 N CB -0.123 38.239 38.487 -0.208 0.000 1.116 403 N HN 0.609 nan 8.380 nan 0.000 0.557 404 A N -1.462 121.143 122.820 -0.359 0.000 2.019 404 A HA 0.056 4.376 4.320 0.001 0.000 0.219 404 A C 1.810 179.322 177.584 -0.120 0.000 1.164 404 A CA 1.675 53.569 52.037 -0.239 0.000 0.644 404 A CB -1.445 17.416 19.000 -0.232 0.000 0.805 404 A HN 0.813 nan 8.150 nan 0.000 0.449 405 G N -2.472 106.287 108.800 -0.068 0.000 3.088 405 G HA2 0.384 4.344 3.960 0.001 0.000 0.217 405 G HA3 0.384 4.344 3.960 0.001 0.000 0.217 405 G C 1.064 176.069 174.900 0.175 0.000 1.159 405 G CA 0.484 45.607 45.100 0.038 0.000 0.760 405 G HN 1.601 nan 8.290 nan 0.000 0.550 406 G N -0.454 108.398 108.800 0.088 0.000 2.141 406 G HA2 -0.244 3.717 3.960 0.001 0.000 0.231 406 G HA3 -0.244 3.717 3.960 0.001 0.000 0.231 406 G C 0.350 175.238 174.900 -0.020 0.000 0.984 406 G CA 0.157 45.349 45.100 0.154 0.000 0.660 406 G HN 0.659 nan 8.290 nan 0.000 0.525 407 R N 0.203 120.686 120.500 -0.029 0.000 2.254 407 R HA 0.645 4.986 4.340 0.001 0.000 0.318 407 R C -0.465 175.756 176.300 -0.133 0.000 1.031 407 R CA -0.677 55.410 56.100 -0.021 0.000 0.905 407 R CB 0.031 30.339 30.300 0.014 0.000 1.050 407 R HN 0.182 nan 8.270 nan 0.000 0.456 408 Y N 2.464 122.736 120.300 -0.047 0.000 2.334 408 Y HA 0.345 4.896 4.550 0.001 0.000 0.328 408 Y C 0.817 176.727 175.900 0.017 0.000 1.130 408 Y CA -0.460 57.627 58.100 -0.023 0.000 1.163 408 Y CB 1.310 39.731 38.460 -0.065 0.000 1.207 408 Y HN 0.402 nan 8.280 nan 0.000 0.471 409 R N 3.830 124.444 120.500 0.189 0.000 3.235 409 R HA 0.140 4.481 4.340 0.001 0.000 0.232 409 R C -1.351 175.023 176.300 0.122 0.000 1.475 409 R CA 0.036 56.181 56.100 0.075 0.000 1.405 409 R CB -0.503 29.744 30.300 -0.088 0.000 1.266 409 R HN 0.679 nan 8.270 nan 0.000 0.650 410 H N 2.235 121.323 119.070 0.030 0.000 3.029 410 H HA 0.084 4.641 4.556 0.001 0.000 0.358 410 H C 0.033 175.361 175.328 0.001 0.000 1.129 410 H CA -0.714 55.329 56.048 -0.009 0.000 1.230 410 H CB 1.543 31.274 29.762 -0.052 0.000 1.827 410 H HN 0.444 nan 8.280 nan 0.000 0.530 411 K N 2.593 123.108 120.400 0.191 0.000 2.113 411 K HA -0.154 4.167 4.320 0.001 0.000 0.208 411 K C 0.645 177.392 176.600 0.246 0.000 1.047 411 K CA 2.021 58.406 56.287 0.162 0.000 0.928 411 K CB -0.024 32.490 32.500 0.023 0.000 0.716 411 K HN 0.465 nan 8.250 nan 0.000 0.446 412 N N 0.903 119.865 118.700 0.436 0.000 2.494 412 N HA -0.076 4.665 4.740 0.001 0.000 0.182 412 N C -0.315 175.201 175.510 0.009 0.000 1.076 412 N CA 0.019 53.127 53.050 0.097 0.000 0.908 412 N CB 0.060 38.517 38.487 -0.049 0.000 0.967 412 N HN 0.219 nan 8.380 nan 0.000 0.449 413 D N 0.630 121.055 120.400 0.043 0.000 2.339 413 D HA 0.118 4.759 4.640 0.001 0.000 0.241 413 D C 0.407 176.765 176.300 0.098 0.000 1.183 413 D CA -0.158 53.879 54.000 0.061 0.000 0.859 413 D CB 0.669 41.530 40.800 0.103 0.000 1.067 413 D HN -0.179 nan 8.370 nan 0.000 0.484 414 R N 2.591 123.154 120.500 0.104 0.000 2.397 414 R HA 0.098 4.439 4.340 0.001 0.000 0.241 414 R C -0.387 176.004 176.300 0.151 0.000 0.914 414 R CA -0.613 55.549 56.100 0.103 0.000 1.071 414 R CB -1.050 29.299 30.300 0.082 0.000 1.116 414 R HN 0.459 nan 8.270 nan 0.000 0.524 415 Y N 2.097 122.420 120.300 0.039 0.000 2.805 415 Y HA -0.144 4.407 4.550 0.002 0.000 0.337 415 Y C 1.625 177.550 175.900 0.043 0.000 1.252 415 Y CA -0.220 57.907 58.100 0.045 0.000 1.515 415 Y CB 0.697 39.192 38.460 0.058 0.000 1.305 415 Y HN 0.091 nan 8.280 nan 0.000 0.600 416 L N 3.897 124.923 121.223 -0.329 0.000 2.275 416 L HA 0.163 4.504 4.340 0.001 0.000 0.215 416 L C 0.843 177.436 176.870 -0.462 0.000 1.119 416 L CA 1.001 55.641 54.840 -0.334 0.000 0.790 416 L CB -1.053 40.908 42.059 -0.163 0.000 0.919 416 L HN 0.687 nan 8.230 nan 0.000 0.443 417 A N 2.297 124.599 122.820 -0.864 0.000 2.511 417 A HA 0.412 4.732 4.320 0.001 0.000 0.242 417 A C -2.093 175.366 177.584 -0.208 0.000 1.069 417 A CA -0.987 50.784 52.037 -0.444 0.000 0.763 417 A CB -0.650 18.122 19.000 -0.381 0.000 1.001 417 A HN 0.301 nan 8.150 nan 0.000 0.498 418 P HA 0.272 nan 4.420 nan 0.000 0.272 418 P C -0.365 176.915 177.300 -0.032 0.000 1.240 418 P CA -0.224 62.840 63.100 -0.059 0.000 0.791 418 P CB 0.512 32.188 31.700 -0.040 0.000 0.978 419 L N 0.862 122.083 121.223 -0.003 0.000 2.439 419 L HA 0.259 4.600 4.340 0.001 0.000 0.261 419 L C 0.977 177.864 176.870 0.028 0.000 1.153 419 L CA -0.051 54.800 54.840 0.018 0.000 0.808 419 L CB 0.163 42.242 42.059 0.034 0.000 1.126 419 L HN 0.347 nan 8.230 nan 0.000 0.460 420 D N 2.046 122.475 120.400 0.049 0.000 2.349 420 D HA 0.214 4.855 4.640 0.001 0.000 0.232 420 D C -1.764 174.621 176.300 0.141 0.000 1.071 420 D CA -2.078 51.966 54.000 0.074 0.000 0.832 420 D CB 1.857 42.690 40.800 0.054 0.000 1.086 420 D HN 0.136 nan 8.370 nan 0.000 0.504 421 P HA -0.117 nan 4.420 nan 0.000 0.218 421 P C 0.127 177.637 177.300 0.350 0.000 1.146 421 P CA 1.106 64.338 63.100 0.220 0.000 0.813 421 P CB 0.273 32.053 31.700 0.133 0.000 0.778 422 N N -2.314 116.567 118.700 0.302 0.000 2.270 422 N HA 0.139 4.880 4.740 0.001 0.000 0.198 422 N C -0.445 175.342 175.510 0.461 0.000 1.117 422 N CA -0.208 53.063 53.050 0.368 0.000 0.845 422 N CB -0.051 38.562 38.487 0.211 0.000 0.980 422 N HN 0.086 nan 8.380 nan 0.000 0.486 423 F N -0.378 119.625 119.950 0.089 0.000 2.518 423 F HA 0.568 5.096 4.527 0.001 0.000 0.323 423 F C 1.004 176.351 175.800 -0.755 0.000 1.129 423 F CA -0.970 56.925 58.000 -0.174 0.000 0.920 423 F CB 1.368 40.303 39.000 -0.108 0.000 1.160 423 F HN -0.093 nan 8.300 nan 0.000 0.440 424 G N 2.060 110.051 108.800 -1.349 0.000 2.564 424 G HA2 0.355 4.315 3.960 0.001 0.000 0.212 424 G HA3 0.355 4.315 3.960 0.001 0.000 0.212 424 G C 0.967 175.329 174.900 -0.897 0.000 1.199 424 G CA 0.320 44.672 45.100 -1.247 0.000 0.832 424 G HN 1.722 nan 8.290 nan 0.000 0.565 425 G N -1.610 106.507 108.800 -1.138 0.000 2.135 425 G HA2 -0.010 3.951 3.960 0.001 0.000 0.183 425 G HA3 -0.010 3.951 3.960 0.001 0.000 0.183 425 G C -0.243 174.535 174.900 -0.203 0.000 1.004 425 G CA -0.002 44.715 45.100 -0.637 0.000 0.677 425 G HN 1.031 nan 8.290 nan 0.000 0.512 426 V N -0.430 119.364 119.914 -0.200 0.000 2.735 426 V HA 0.976 5.097 4.120 0.001 0.000 0.310 426 V C 0.579 176.648 176.094 -0.042 0.000 1.061 426 V CA -0.007 62.258 62.300 -0.060 0.000 0.913 426 V CB 1.900 33.707 31.823 -0.027 0.000 1.005 426 V HN 1.185 nan 8.190 nan 0.000 0.428 427 G N 3.197 111.970 108.800 -0.046 0.000 2.692 427 G HA2 0.861 4.822 3.960 0.001 0.000 0.291 427 G HA3 0.861 4.822 3.960 0.001 0.000 0.291 427 G C -1.447 173.541 174.900 0.148 0.000 1.423 427 G CA -0.976 44.174 45.100 0.083 0.000 0.843 427 G HN 0.911 nan 8.290 nan 0.000 0.486 428 R N -1.719 119.049 120.500 0.447 0.000 2.643 428 R HA 0.769 5.110 4.340 0.001 0.000 0.269 428 R C -1.538 174.973 176.300 0.351 0.000 1.037 428 R CA -0.852 55.493 56.100 0.408 0.000 0.894 428 R CB 1.402 31.875 30.300 0.289 0.000 1.238 428 R HN 0.971 nan 8.270 nan 0.000 0.459 429 C N 2.641 122.019 119.300 0.130 0.000 3.090 429 C HA 0.597 5.058 4.460 0.001 0.000 0.347 429 C C -1.574 173.271 174.990 -0.242 0.000 1.147 429 C CA -0.745 58.124 59.018 -0.250 0.000 1.305 429 C CB 1.649 29.084 27.740 -0.508 0.000 1.692 429 C HN 0.923 nan 8.230 nan 0.000 0.506 430 L N 5.294 126.250 121.223 -0.445 0.000 2.275 430 L HA 0.611 4.952 4.340 0.001 0.000 0.288 430 L C 1.007 177.806 176.870 -0.118 0.000 1.046 430 L CA 0.604 55.289 54.840 -0.259 0.000 0.805 430 L CB 1.734 43.563 42.059 -0.383 0.000 1.193 430 L HN 0.941 nan 8.230 nan 0.000 0.426 431 T N 0.473 115.028 114.554 0.002 0.000 2.932 431 T HA 0.251 4.602 4.350 0.001 0.000 0.312 431 T C 0.136 174.851 174.700 0.025 0.000 1.071 431 T CA -0.556 61.576 62.100 0.053 0.000 1.128 431 T CB 0.389 69.311 68.868 0.091 0.000 0.984 431 T HN 0.684 nan 8.240 nan 0.000 0.549 432 D N 1.598 122.027 120.400 0.049 0.000 2.440 432 D HA 0.196 4.836 4.640 0.001 0.000 0.269 432 D C 1.388 177.723 176.300 0.058 0.000 1.249 432 D CA -0.658 53.371 54.000 0.048 0.000 1.055 432 D CB -0.242 40.600 40.800 0.071 0.000 1.104 432 D HN 0.398 nan 8.370 nan 0.000 0.561 433 S N -1.152 114.584 115.700 0.060 0.000 2.400 433 S HA -0.152 4.319 4.470 0.001 0.000 0.232 433 S C 0.991 175.630 174.600 0.066 0.000 1.025 433 S CA 1.239 59.472 58.200 0.055 0.000 0.993 433 S CB -0.307 62.924 63.200 0.051 0.000 0.808 433 S HN 0.505 nan 8.310 nan 0.000 0.478 434 D N -0.141 120.329 120.400 0.117 0.000 2.349 434 D HA 0.236 4.877 4.640 0.001 0.000 0.214 434 D C 1.284 177.516 176.300 -0.114 0.000 1.063 434 D CA 0.558 54.623 54.000 0.109 0.000 0.847 434 D CB 0.508 41.533 40.800 0.375 0.000 0.933 434 D HN 0.497 nan 8.370 nan 0.000 0.513 435 G N 0.988 109.735 108.800 -0.087 0.000 2.141 435 G HA2 -0.282 3.678 3.960 0.001 0.000 0.242 435 G HA3 -0.282 3.678 3.960 0.001 0.000 0.242 435 G C -0.069 174.694 174.900 -0.228 0.000 0.982 435 G CA -0.236 44.771 45.100 -0.155 0.000 0.662 435 G HN 0.264 nan 8.290 nan 0.000 0.527 436 Y N 0.215 120.538 120.300 0.040 0.000 2.309 436 Y HA 0.583 5.133 4.550 0.001 0.000 0.327 436 Y C 0.661 176.581 175.900 0.034 0.000 1.172 436 Y CA -0.204 57.893 58.100 -0.005 0.000 1.280 436 Y CB 0.649 39.076 38.460 -0.056 0.000 1.234 436 Y HN 0.450 nan 8.280 nan 0.000 0.512 437 Y N -0.736 119.641 120.300 0.129 0.000 2.609 437 Y HA 0.832 5.383 4.550 0.001 0.000 0.342 437 Y C -0.956 174.938 175.900 -0.010 0.000 1.058 437 Y CA -1.545 56.547 58.100 -0.013 0.000 1.055 437 Y CB 1.783 40.243 38.460 -0.000 0.000 1.292 437 Y HN 0.491 nan 8.280 nan 0.000 0.476 438 S N 1.447 117.099 115.700 -0.081 0.000 2.543 438 S HA 0.789 5.260 4.470 0.001 0.000 0.274 438 S C -2.071 172.405 174.600 -0.207 0.000 1.149 438 S CA -0.711 57.451 58.200 -0.063 0.000 0.866 438 S CB 0.971 64.160 63.200 -0.018 0.000 1.111 438 S HN 0.639 nan 8.310 nan 0.000 0.457 439 F N 1.045 121.202 119.950 0.344 0.000 2.588 439 F HA 0.710 5.238 4.527 0.001 0.000 0.314 439 F C 0.361 176.266 175.800 0.176 0.000 1.069 439 F CA -0.741 57.415 58.000 0.259 0.000 0.931 439 F CB 2.131 41.283 39.000 0.253 0.000 1.260 439 F HN 0.694 nan 8.300 nan 0.000 0.465 440 R N 1.407 122.084 120.500 0.295 0.000 2.480 440 R HA 0.707 5.048 4.340 0.001 0.000 0.306 440 R C -1.058 175.360 176.300 0.197 0.000 0.958 440 R CA 0.035 56.245 56.100 0.183 0.000 0.861 440 R CB 1.967 32.310 30.300 0.072 0.000 1.171 440 R HN 0.915 nan 8.270 nan 0.000 0.445 441 T N 2.741 117.414 114.554 0.198 0.000 2.630 441 T HA 0.490 4.841 4.350 0.001 0.000 0.300 441 T C -1.644 173.130 174.700 0.123 0.000 1.261 441 T CA -0.496 61.733 62.100 0.214 0.000 1.060 441 T CB 0.696 69.710 68.868 0.243 0.000 1.670 441 T HN 0.498 nan 8.240 nan 0.000 0.473 442 I N 0.154 120.748 120.570 0.041 0.000 2.569 442 I HA 0.720 4.891 4.170 0.001 0.000 0.296 442 I C -0.381 175.636 176.117 -0.167 0.000 1.028 442 I CA -1.100 60.126 61.300 -0.124 0.000 1.082 442 I CB 1.410 39.246 38.000 -0.273 0.000 1.264 442 I HN 0.581 nan 8.210 nan 0.000 0.429 443 K N 6.522 126.795 120.400 -0.210 0.000 2.436 443 K HA 0.319 4.640 4.320 0.001 0.000 0.282 443 K C -2.244 174.145 176.600 -0.352 0.000 1.044 443 K CA -1.185 54.876 56.287 -0.378 0.000 1.028 443 K CB 0.365 32.557 32.500 -0.514 0.000 0.919 443 K HN 0.555 nan 8.250 nan 0.000 0.474 444 P HA 0.103 nan 4.420 nan 0.000 0.274 444 P C -0.320 176.863 177.300 -0.195 0.000 1.237 444 P CA -0.425 62.535 63.100 -0.233 0.000 0.793 444 P CB 1.003 32.598 31.700 -0.174 0.000 0.977 445 G N 1.402 110.139 108.800 -0.105 0.000 2.425 445 G HA2 0.534 4.495 3.960 0.001 0.000 0.302 445 G HA3 0.534 4.495 3.960 0.001 0.000 0.302 445 G C -2.607 172.374 174.900 0.135 0.000 1.159 445 G CA -1.485 43.614 45.100 -0.002 0.000 0.865 445 G HN 0.325 nan 8.290 nan 0.000 0.515 446 P HA 0.312 nan 4.420 nan 0.000 0.273 446 P C -1.268 176.230 177.300 0.331 0.000 1.250 446 P CA -0.114 63.081 63.100 0.159 0.000 0.793 446 P CB 0.471 32.259 31.700 0.147 0.000 1.011 447 Y N -3.427 117.037 120.300 0.272 0.000 2.558 447 Y HA 0.599 5.150 4.550 0.002 0.000 0.333 447 Y C -3.170 172.625 175.900 -0.174 0.000 1.125 447 Y CA -3.239 54.869 58.100 0.014 0.000 1.039 447 Y CB 0.468 38.851 38.460 -0.129 0.000 1.331 447 Y HN 0.173 nan 8.280 nan 0.000 0.456 448 P HA 0.153 nan 4.420 nan 0.000 0.275 448 P C -1.058 176.133 177.300 -0.181 0.000 1.228 448 P CA 0.384 62.867 63.100 -1.029 0.000 0.786 448 P CB 0.966 31.701 31.700 -1.608 0.000 0.927 449 W N 1.788 122.861 121.300 -0.380 0.000 3.118 449 W HA 0.410 5.070 4.660 0.001 0.000 0.328 449 W C -0.745 175.696 176.519 -0.131 0.000 1.239 449 W CA -1.353 55.911 57.345 -0.134 0.000 1.176 449 W CB 0.434 29.896 29.460 0.003 0.000 1.433 449 W HN 0.220 nan 8.180 nan 0.000 0.562 450 R N 2.778 123.222 120.500 -0.094 0.000 3.688 450 R HA 0.042 4.383 4.340 0.001 0.000 0.194 450 R C -0.002 176.075 176.300 -0.371 0.000 1.677 450 R CA 0.134 56.104 56.100 -0.216 0.000 1.351 450 R CB -0.303 29.955 30.300 -0.070 0.000 1.338 450 R HN 0.459 nan 8.270 nan 0.000 0.731 451 N N 0.620 118.875 118.700 -0.741 0.000 2.336 451 N HA 0.127 4.868 4.740 0.001 0.000 0.191 451 N C 0.706 175.963 175.510 -0.421 0.000 1.266 451 N CA 0.407 53.008 53.050 -0.749 0.000 1.082 451 N CB 0.016 37.607 38.487 -1.494 0.000 1.349 451 N HN 0.318 nan 8.380 nan 0.000 0.442 452 G N -0.463 108.087 108.800 -0.416 0.000 2.588 452 G HA2 0.284 4.245 3.960 0.001 0.000 0.281 452 G HA3 0.284 4.245 3.960 0.001 0.000 0.281 452 G C -1.804 172.957 174.900 -0.231 0.000 1.236 452 G CA -0.656 44.305 45.100 -0.231 0.000 0.969 452 G HN 0.357 nan 8.290 nan 0.000 0.504 453 P HA 0.003 nan 4.420 nan 0.000 0.226 453 P C 0.500 177.744 177.300 -0.094 0.000 1.153 453 P CA 0.979 64.015 63.100 -0.108 0.000 0.777 453 P CB 0.359 32.024 31.700 -0.059 0.000 0.794 454 N N -0.322 118.331 118.700 -0.078 0.000 2.646 454 N HA 0.076 4.817 4.740 0.001 0.000 0.296 454 N C -1.349 174.185 175.510 0.040 0.000 1.886 454 N CA -0.201 52.862 53.050 0.021 0.000 0.855 454 N CB -0.210 38.352 38.487 0.125 0.000 1.336 454 N HN -0.269 nan 8.380 nan 0.000 0.496 455 D N 0.302 120.574 120.400 -0.212 0.000 2.210 455 D HA 0.311 4.952 4.640 0.001 0.000 0.249 455 D C -0.632 175.553 176.300 -0.191 0.000 1.078 455 D CA 0.314 54.193 54.000 -0.202 0.000 0.875 455 D CB 0.613 41.053 40.800 -0.600 0.000 1.175 455 D HN 0.235 nan 8.370 nan 0.000 0.440 456 W N 2.073 123.463 121.300 0.150 0.000 2.830 456 W HA 0.299 4.960 4.660 0.001 0.000 0.335 456 W C 0.114 176.661 176.519 0.048 0.000 1.043 456 W CA -0.910 56.510 57.345 0.124 0.000 1.239 456 W CB 1.022 30.484 29.460 0.004 0.000 1.378 456 W HN -0.111 nan 8.180 nan 0.000 0.456 457 R N 2.899 123.376 120.500 -0.038 0.000 2.491 457 R HA 0.268 4.608 4.340 0.001 0.000 0.283 457 R C -2.238 173.983 176.300 -0.131 0.000 1.072 457 R CA -2.146 53.742 56.100 -0.353 0.000 1.048 457 R CB -0.175 29.612 30.300 -0.855 0.000 0.983 457 R HN 0.111 nan 8.270 nan 0.000 0.450 458 P HA 0.029 nan 4.420 nan 0.000 0.272 458 P C -0.597 176.821 177.300 0.198 0.000 1.230 458 P CA -0.205 62.919 63.100 0.040 0.000 0.788 458 P CB 0.493 32.183 31.700 -0.018 0.000 0.949 459 A N 2.816 125.749 122.820 0.188 0.000 2.567 459 A HA 0.266 4.587 4.320 0.001 0.000 0.240 459 A C 0.382 178.223 177.584 0.427 0.000 1.053 459 A CA 0.726 52.892 52.037 0.215 0.000 0.755 459 A CB -0.796 18.212 19.000 0.013 0.000 0.978 459 A HN 0.785 nan 8.150 nan 0.000 0.507 460 H N -0.349 118.799 119.070 0.130 0.000 3.042 460 H HA 0.639 5.196 4.556 0.001 0.000 0.346 460 H C -1.864 173.364 175.328 -0.166 0.000 1.294 460 H CA -1.316 54.661 56.048 -0.118 0.000 1.141 460 H CB 0.856 30.377 29.762 -0.401 0.000 1.872 460 H HN 0.452 nan 8.280 nan 0.000 0.541 461 I N 2.657 123.019 120.570 -0.347 0.000 2.418 461 I HA 0.182 4.352 4.170 0.001 0.000 0.287 461 I C 0.004 175.878 176.117 -0.405 0.000 1.008 461 I CA -0.662 60.447 61.300 -0.319 0.000 1.104 461 I CB 1.504 39.445 38.000 -0.098 0.000 1.264 461 I HN 0.432 nan 8.210 nan 0.000 0.438 462 H N 5.868 124.580 119.070 -0.597 0.000 2.683 462 H HA 0.334 4.891 4.556 0.002 0.000 0.339 462 H C -1.114 173.739 175.328 -0.791 0.000 1.081 462 H CA 0.393 55.887 56.048 -0.923 0.000 1.432 462 H CB 1.209 29.688 29.762 -2.139 0.000 1.462 462 H HN 0.302 nan 8.280 nan 0.000 0.557 463 F N -0.101 119.555 119.950 -0.490 0.000 2.576 463 F HA 0.462 4.991 4.527 0.002 0.000 0.313 463 F C 0.473 176.266 175.800 -0.012 0.000 1.078 463 F CA -0.624 57.250 58.000 -0.210 0.000 0.921 463 F CB 2.492 41.444 39.000 -0.080 0.000 1.232 463 F HN 0.568 nan 8.300 nan 0.000 0.459 464 G N 2.786 111.715 108.800 0.214 0.000 2.643 464 G HA2 0.712 4.673 3.960 0.001 0.000 0.305 464 G HA3 0.712 4.673 3.960 0.001 0.000 0.305 464 G C -1.929 173.074 174.900 0.173 0.000 1.387 464 G CA -0.549 44.687 45.100 0.227 0.000 0.982 464 G HN 0.408 nan 8.290 nan 0.000 0.501 465 I N 1.362 122.025 120.570 0.156 0.000 2.533 465 I HA 0.285 4.456 4.170 0.001 0.000 0.290 465 I C 1.163 177.350 176.117 0.116 0.000 1.056 465 I CA -0.659 60.719 61.300 0.130 0.000 1.057 465 I CB 2.299 40.373 38.000 0.123 0.000 1.240 465 I HN 0.561 nan 8.210 nan 0.000 0.423 466 S N 3.735 119.515 115.700 0.134 0.000 2.336 466 S HA 0.471 4.942 4.470 0.001 0.000 0.216 466 S C 1.131 175.796 174.600 0.109 0.000 1.032 466 S CA 0.452 58.751 58.200 0.165 0.000 0.973 466 S CB -0.645 62.750 63.200 0.325 0.000 0.888 466 S HN 1.490 nan 8.310 nan 0.000 0.455 467 G N 1.977 110.845 108.800 0.112 0.000 2.760 467 G HA2 -0.120 3.841 3.960 0.001 0.000 0.246 467 G HA3 -0.120 3.841 3.960 0.001 0.000 0.246 467 G C -2.199 172.740 174.900 0.065 0.000 1.359 467 G CA -0.270 44.875 45.100 0.075 0.000 0.861 467 G HN 0.364 nan 8.290 nan 0.000 0.541 468 P HA 0.137 nan 4.420 nan 0.000 0.237 468 P C 0.743 178.047 177.300 0.008 0.000 1.178 468 P CA 1.804 64.953 63.100 0.081 0.000 0.766 468 P CB 0.127 31.947 31.700 0.201 0.000 0.876 469 S N -1.076 114.549 115.700 -0.123 0.000 2.656 469 S HA 0.343 4.814 4.470 0.001 0.000 0.273 469 S C 0.888 175.380 174.600 -0.180 0.000 1.168 469 S CA -0.678 57.407 58.200 -0.193 0.000 0.817 469 S CB 0.317 63.283 63.200 -0.390 0.000 1.146 469 S HN -0.051 nan 8.310 nan 0.000 0.475 470 I N -0.920 119.568 120.570 -0.137 0.000 2.546 470 I HA 0.240 4.411 4.170 0.001 0.000 0.255 470 I C 2.193 178.230 176.117 -0.133 0.000 1.163 470 I CA 1.215 62.462 61.300 -0.089 0.000 1.457 470 I CB -0.648 37.327 38.000 -0.042 0.000 1.092 470 I HN 0.671 nan 8.210 nan 0.000 0.434 471 A N 1.738 124.413 122.820 -0.243 0.000 1.969 471 A HA -0.150 4.171 4.320 0.001 0.000 0.218 471 A C 2.445 179.874 177.584 -0.258 0.000 1.169 471 A CA 2.175 54.055 52.037 -0.263 0.000 0.635 471 A CB -1.189 17.606 19.000 -0.343 0.000 0.810 471 A HN 0.657 nan 8.150 nan 0.000 0.445 472 T N -2.661 111.696 114.554 -0.328 0.000 3.057 472 T HA 0.115 4.466 4.350 0.001 0.000 0.254 472 T C 0.899 175.562 174.700 -0.062 0.000 1.094 472 T CA 0.548 62.537 62.100 -0.186 0.000 1.088 472 T CB -0.327 68.417 68.868 -0.207 0.000 0.934 472 T HN 0.287 nan 8.240 nan 0.000 0.497 473 K N 1.641 122.009 120.400 -0.053 0.000 2.524 473 K HA 0.330 4.651 4.320 0.001 0.000 0.279 473 K C -0.800 175.819 176.600 0.031 0.000 0.993 473 K CA -0.323 55.974 56.287 0.016 0.000 1.030 473 K CB -0.012 32.505 32.500 0.028 0.000 0.891 473 K HN 0.386 nan 8.250 nan 0.000 0.488 474 L N 4.865 126.130 121.223 0.070 0.000 2.466 474 L HA 0.585 4.925 4.340 0.001 0.000 0.258 474 L C -1.581 175.366 176.870 0.128 0.000 0.973 474 L CA -0.535 54.357 54.840 0.088 0.000 0.826 474 L CB 1.712 43.831 42.059 0.100 0.000 1.372 474 L HN 0.776 nan 8.230 nan 0.000 0.409 475 I N 3.088 123.739 120.570 0.135 0.000 2.436 475 I HA 0.599 4.770 4.170 0.001 0.000 0.289 475 I C -0.363 175.845 176.117 0.152 0.000 1.010 475 I CA -0.215 61.192 61.300 0.178 0.000 1.098 475 I CB 2.135 40.267 38.000 0.221 0.000 1.266 475 I HN 0.691 nan 8.210 nan 0.000 0.434 476 T N 4.668 119.307 114.554 0.142 0.000 2.647 476 T HA 0.498 4.848 4.350 0.001 0.000 0.295 476 T C -1.758 172.914 174.700 -0.046 0.000 1.126 476 T CA -0.438 61.708 62.100 0.077 0.000 1.040 476 T CB 1.991 70.927 68.868 0.113 0.000 1.472 476 T HN 0.601 nan 8.240 nan 0.000 0.500 477 Q N 0.911 120.590 119.800 -0.202 0.000 2.359 477 Q HA 0.588 4.929 4.340 0.001 0.000 0.274 477 Q C -1.432 174.078 176.000 -0.817 0.000 1.074 477 Q CA -0.715 54.752 55.803 -0.561 0.000 0.810 477 Q CB 3.036 31.316 28.738 -0.764 0.000 1.342 477 Q HN 0.616 nan 8.270 nan 0.000 0.427 478 L N 2.266 122.874 121.223 -1.025 0.000 2.295 478 L HA 0.539 4.880 4.340 0.001 0.000 0.285 478 L C -1.645 174.526 176.870 -1.165 0.000 1.035 478 L CA -0.468 53.564 54.840 -1.346 0.000 0.806 478 L CB 0.511 41.579 42.059 -1.651 0.000 1.214 478 L HN 0.599 nan 8.230 nan 0.000 0.426 479 Y N 3.442 123.389 120.300 -0.589 0.000 2.549 479 Y HA 0.515 5.066 4.550 0.002 0.000 0.339 479 Y C -0.619 174.969 175.900 -0.519 0.000 1.053 479 Y CA -0.606 57.261 58.100 -0.388 0.000 1.105 479 Y CB 1.468 39.810 38.460 -0.196 0.000 1.258 479 Y HN 0.355 nan 8.280 nan 0.000 0.478 480 F N 0.391 120.326 119.950 -0.025 0.000 2.420 480 F HA 0.263 4.791 4.527 0.001 0.000 0.342 480 F C 0.538 176.359 175.800 0.035 0.000 1.113 480 F CA -1.145 56.794 58.000 -0.102 0.000 1.059 480 F CB 0.992 39.834 39.000 -0.263 0.000 1.128 480 F HN 0.447 nan 8.300 nan 0.000 0.475 481 E N 1.727 122.093 120.200 0.277 0.000 2.765 481 E HA 0.134 4.485 4.350 0.001 0.000 0.256 481 E C 1.223 177.930 176.600 0.179 0.000 0.935 481 E CA 1.212 57.744 56.400 0.221 0.000 0.954 481 E CB 0.158 30.020 29.700 0.269 0.000 0.908 481 E HN 0.944 nan 8.360 nan 0.000 0.500 482 G N 4.083 112.947 108.800 0.107 0.000 2.184 482 G HA2 -0.315 3.646 3.960 0.001 0.000 0.264 482 G HA3 -0.315 3.646 3.960 0.001 0.000 0.264 482 G C 0.104 175.033 174.900 0.048 0.000 0.975 482 G CA 0.263 45.404 45.100 0.068 0.000 0.642 482 G HN 0.733 nan 8.290 nan 0.000 0.536 483 D N 1.400 121.839 120.400 0.065 0.000 2.451 483 D HA 0.206 4.847 4.640 0.001 0.000 0.254 483 D C 0.129 176.424 176.300 -0.008 0.000 1.204 483 D CA -0.973 53.048 54.000 0.034 0.000 0.896 483 D CB 1.189 42.032 40.800 0.072 0.000 1.136 483 D HN 0.254 nan 8.370 nan 0.000 0.499 484 P HA -0.088 nan 4.420 nan 0.000 0.226 484 P C 1.779 179.048 177.300 -0.052 0.000 1.153 484 P CA 0.462 63.539 63.100 -0.039 0.000 0.777 484 P CB 0.391 32.066 31.700 -0.042 0.000 0.794 485 L N -0.885 120.306 121.223 -0.053 0.000 2.217 485 L HA -0.094 4.247 4.340 0.001 0.000 0.211 485 L C 2.634 179.450 176.870 -0.090 0.000 1.107 485 L CA 0.749 55.558 54.840 -0.053 0.000 0.783 485 L CB -0.722 41.320 42.059 -0.029 0.000 0.919 485 L HN -0.135 nan 8.230 nan 0.000 0.442 486 I N 0.540 121.032 120.570 -0.129 0.000 2.091 486 I HA -0.288 3.883 4.170 0.001 0.000 0.240 486 I C -0.392 175.601 176.117 -0.206 0.000 1.046 486 I CA 1.793 62.954 61.300 -0.233 0.000 1.306 486 I CB -1.647 36.209 38.000 -0.240 0.000 1.018 486 I HN 0.256 nan 8.210 nan 0.000 0.404 487 P HA -0.100 nan 4.420 nan 0.000 0.226 487 P C 1.588 178.840 177.300 -0.080 0.000 1.153 487 P CA 1.467 64.506 63.100 -0.102 0.000 0.777 487 P CB -0.044 31.613 31.700 -0.070 0.000 0.794 488 M N -2.195 117.365 119.600 -0.067 0.000 2.509 488 M HA 0.039 4.520 4.480 0.001 0.000 0.250 488 M C 0.564 176.857 176.300 -0.011 0.000 1.132 488 M CA 0.078 55.361 55.300 -0.029 0.000 1.080 488 M CB -0.042 32.556 32.600 -0.004 0.000 1.408 488 M HN -0.135 nan 8.290 nan 0.000 0.484 489 C N 2.421 121.688 119.300 -0.055 0.000 2.566 489 C HA 0.161 4.622 4.460 0.001 0.000 0.393 489 C C -1.039 173.931 174.990 -0.032 0.000 1.309 489 C CA -1.557 57.438 59.018 -0.038 0.000 1.801 489 C CB 0.323 27.950 27.740 -0.188 0.000 2.493 489 C HN 0.283 nan 8.230 nan 0.000 0.575 490 P HA -0.069 nan 4.420 nan 0.000 0.218 490 P C 1.304 178.602 177.300 -0.003 0.000 1.149 490 P CA 1.463 64.612 63.100 0.082 0.000 0.817 490 P CB 0.089 31.899 31.700 0.182 0.000 0.785 491 I N -1.301 119.182 120.570 -0.146 0.000 2.193 491 I HA -0.181 3.990 4.170 0.001 0.000 0.240 491 I C 2.262 178.259 176.117 -0.200 0.000 1.084 491 I CA 1.151 62.243 61.300 -0.347 0.000 1.365 491 I CB -0.872 36.753 38.000 -0.626 0.000 1.064 491 I HN -0.207 nan 8.210 nan 0.000 0.410 492 V N 1.127 120.901 119.914 -0.232 0.000 2.252 492 V HA -0.324 3.797 4.120 0.001 0.000 0.249 492 V C 2.240 178.239 176.094 -0.158 0.000 1.056 492 V CA 1.959 64.106 62.300 -0.255 0.000 1.022 492 V CB -0.760 30.792 31.823 -0.452 0.000 0.641 492 V HN 0.402 nan 8.190 nan 0.000 0.445 493 K N 0.939 121.265 120.400 -0.124 0.000 2.519 493 K HA -0.111 4.209 4.320 0.001 0.000 0.196 493 K C 2.151 178.728 176.600 -0.038 0.000 1.041 493 K CA 1.265 57.507 56.287 -0.074 0.000 0.954 493 K CB -0.324 32.147 32.500 -0.049 0.000 0.774 493 K HN 0.684 nan 8.250 nan 0.000 0.480 494 S N 0.906 116.592 115.700 -0.024 0.000 2.442 494 S HA -0.100 4.370 4.470 0.001 0.000 0.236 494 S C 0.896 175.490 174.600 -0.010 0.000 1.007 494 S CA 0.480 58.694 58.200 0.024 0.000 0.965 494 S CB -0.470 62.772 63.200 0.070 0.000 0.773 494 S HN 0.180 nan 8.310 nan 0.000 0.504 495 I N 1.987 122.520 120.570 -0.062 0.000 2.322 495 I HA 0.307 4.478 4.170 0.001 0.000 0.292 495 I C 1.462 177.508 176.117 -0.118 0.000 1.060 495 I CA -0.260 60.970 61.300 -0.117 0.000 1.309 495 I CB 1.049 38.936 38.000 -0.189 0.000 1.415 495 I HN 0.207 nan 8.210 nan 0.000 0.492 496 A N 5.450 128.213 122.820 -0.096 0.000 1.898 496 A HA -0.167 4.154 4.320 0.001 0.000 0.216 496 A C 1.191 178.718 177.584 -0.096 0.000 1.181 496 A CA 1.025 53.021 52.037 -0.069 0.000 0.620 496 A CB -0.410 18.573 19.000 -0.028 0.000 0.819 496 A HN 0.812 nan 8.150 nan 0.000 0.442 497 N N 0.487 119.092 118.700 -0.158 0.000 2.406 497 N HA 0.197 4.938 4.740 0.001 0.000 0.251 497 N C -1.684 173.689 175.510 -0.228 0.000 1.069 497 N CA -1.724 51.223 53.050 -0.172 0.000 0.947 497 N CB 1.360 39.743 38.487 -0.173 0.000 1.111 497 N HN 0.058 nan 8.380 nan 0.000 0.497 498 P HA -0.185 nan 4.420 nan 0.000 0.217 498 P C 0.456 177.691 177.300 -0.108 0.000 1.148 498 P CA 1.308 64.343 63.100 -0.109 0.000 0.828 498 P CB 0.397 32.064 31.700 -0.055 0.000 0.783 499 E N 0.224 120.377 120.200 -0.078 0.000 2.110 499 E HA -0.110 4.240 4.350 0.001 0.000 0.193 499 E C 2.332 178.872 176.600 -0.099 0.000 0.988 499 E CA 1.553 57.964 56.400 0.018 0.000 0.804 499 E CB -0.887 28.948 29.700 0.225 0.000 0.745 499 E HN 0.205 nan 8.360 nan 0.000 0.458 500 A N 0.190 122.666 122.820 -0.574 0.000 1.930 500 A HA -0.140 4.180 4.320 0.001 0.000 0.217 500 A C 2.410 179.763 177.584 -0.385 0.000 1.175 500 A CA 1.251 52.713 52.037 -0.958 0.000 0.627 500 A CB -0.589 17.349 19.000 -1.770 0.000 0.815 500 A HN 0.154 nan 8.150 nan 0.000 0.443 501 V N 0.061 119.808 119.914 -0.277 0.000 2.407 501 V HA -0.267 3.854 4.120 0.001 0.000 0.248 501 V C 2.672 178.735 176.094 -0.051 0.000 1.055 501 V CA 1.963 64.176 62.300 -0.146 0.000 1.049 501 V CB -0.770 30.962 31.823 -0.152 0.000 0.662 501 V HN 0.518 nan 8.190 nan 0.000 0.455 502 Q N -0.187 119.591 119.800 -0.036 0.000 2.181 502 Q HA -0.264 4.077 4.340 0.001 0.000 0.205 502 Q C 2.225 178.264 176.000 0.065 0.000 0.980 502 Q CA 1.614 57.431 55.803 0.022 0.000 0.862 502 Q CB -0.404 28.354 28.738 0.034 0.000 0.905 502 Q HN 0.715 nan 8.270 nan 0.000 0.429 503 Q N -0.176 119.665 119.800 0.068 0.000 2.437 503 Q HA -0.026 4.315 4.340 0.001 0.000 0.210 503 Q C 1.336 177.426 176.000 0.151 0.000 0.972 503 Q CA 0.355 56.218 55.803 0.100 0.000 0.903 503 Q CB 0.200 29.021 28.738 0.138 0.000 0.967 503 Q HN 0.341 nan 8.270 nan 0.000 0.486 504 L N 0.266 121.594 121.223 0.175 0.000 2.607 504 L HA 0.246 4.587 4.340 0.001 0.000 0.228 504 L C 0.073 177.049 176.870 0.177 0.000 1.123 504 L CA -0.201 54.792 54.840 0.255 0.000 0.890 504 L CB 0.458 42.643 42.059 0.209 0.000 1.103 504 L HN 0.097 nan 8.230 nan 0.000 0.468 505 I N 0.980 121.647 120.570 0.163 0.000 2.304 505 I HA 0.284 4.455 4.170 0.001 0.000 0.291 505 I C 0.640 176.827 176.117 0.115 0.000 1.018 505 I CA -0.283 61.073 61.300 0.092 0.000 1.260 505 I CB 1.278 39.329 38.000 0.085 0.000 1.390 505 I HN -0.043 nan 8.210 nan 0.000 0.475 506 A N 7.639 130.445 122.820 -0.023 0.000 2.401 506 A HA 0.480 4.801 4.320 0.001 0.000 0.259 506 A C -0.119 177.622 177.584 0.262 0.000 1.103 506 A CA -0.541 51.554 52.037 0.097 0.000 0.789 506 A CB 0.372 19.259 19.000 -0.189 0.000 1.035 506 A HN 0.541 nan 8.150 nan 0.000 0.491 507 K N 1.757 122.316 120.400 0.264 0.000 2.159 507 K HA 0.318 4.639 4.320 0.001 0.000 0.266 507 K C -0.507 176.124 176.600 0.051 0.000 0.975 507 K CA -0.860 55.541 56.287 0.190 0.000 0.865 507 K CB 1.700 34.259 32.500 0.098 0.000 1.087 507 K HN 0.619 nan 8.250 nan 0.000 0.446 508 L N 2.495 123.636 121.223 -0.138 0.000 2.559 508 L HA -0.026 4.315 4.340 0.001 0.000 0.274 508 L C -0.173 176.535 176.870 -0.270 0.000 1.205 508 L CA 0.831 55.340 54.840 -0.552 0.000 0.907 508 L CB -0.021 41.833 42.059 -0.340 0.000 1.153 508 L HN 0.479 nan 8.230 nan 0.000 0.490 509 D N 5.245 125.468 120.400 -0.294 0.000 2.432 509 D HA 0.176 4.817 4.640 0.001 0.000 0.265 509 D C 0.786 177.022 176.300 -0.107 0.000 1.160 509 D CA -0.381 53.543 54.000 -0.126 0.000 0.911 509 D CB 0.718 41.482 40.800 -0.060 0.000 1.052 509 D HN 0.520 nan 8.370 nan 0.000 0.508 510 M N 1.353 120.900 119.600 -0.090 0.000 2.296 510 M HA -0.079 4.402 4.480 0.001 0.000 0.265 510 M C 1.235 177.510 176.300 -0.041 0.000 1.064 510 M CA 0.722 55.984 55.300 -0.064 0.000 1.109 510 M CB -0.611 31.958 32.600 -0.051 0.000 1.396 510 M HN 0.376 nan 8.290 nan 0.000 0.430 511 N N 0.571 119.249 118.700 -0.037 0.000 2.381 511 N HA -0.141 4.600 4.740 0.001 0.000 0.182 511 N C 1.089 176.583 175.510 -0.027 0.000 1.025 511 N CA 0.974 54.007 53.050 -0.028 0.000 0.888 511 N CB -0.335 38.137 38.487 -0.025 0.000 0.965 511 N HN 0.377 nan 8.380 nan 0.000 0.438 512 N N 0.339 119.023 118.700 -0.027 0.000 2.299 512 N HA 0.149 4.889 4.740 0.001 0.000 0.187 512 N C -0.174 175.333 175.510 -0.006 0.000 1.099 512 N CA -0.166 52.873 53.050 -0.018 0.000 0.867 512 N CB 0.304 38.784 38.487 -0.011 0.000 0.974 512 N HN 0.140 nan 8.380 nan 0.000 0.477 513 A N 0.245 123.057 122.820 -0.012 0.000 2.406 513 A HA 0.309 4.630 4.320 0.001 0.000 0.243 513 A C -0.122 177.464 177.584 0.002 0.000 1.082 513 A CA -0.118 51.917 52.037 -0.002 0.000 0.786 513 A CB 0.138 19.131 19.000 -0.012 0.000 1.029 513 A HN 0.229 nan 8.150 nan 0.000 0.495 514 N N 1.641 120.347 118.700 0.010 0.000 2.501 514 N HA 0.397 5.138 4.740 0.001 0.000 0.245 514 N C -2.891 172.623 175.510 0.007 0.000 0.974 514 N CA -1.501 51.555 53.050 0.009 0.000 0.941 514 N CB 1.089 39.586 38.487 0.016 0.000 1.122 514 N HN 0.265 nan 8.380 nan 0.000 0.507 515 P HA -0.006 nan 4.420 nan 0.000 0.263 515 P C 0.418 177.720 177.300 0.003 0.000 1.175 515 P CA 0.202 63.302 63.100 0.000 0.000 0.761 515 P CB 0.402 32.101 31.700 -0.002 0.000 0.794 516 M N -0.342 119.259 119.600 0.002 0.000 2.818 516 M HA -0.237 4.244 4.480 0.001 0.000 0.194 516 M C 0.261 176.565 176.300 0.006 0.000 0.586 516 M CA 1.321 56.623 55.300 0.003 0.000 0.664 516 M CB -2.218 30.383 32.600 0.002 0.000 2.418 516 M HN 0.510 nan 8.290 nan 0.000 0.517 517 D N -0.549 119.856 120.400 0.009 0.000 3.001 517 D HA 0.273 4.913 4.640 0.001 0.000 0.183 517 D C 0.048 176.359 176.300 0.019 0.000 1.502 517 D CA 1.547 55.555 54.000 0.013 0.000 1.490 517 D CB 0.683 41.492 40.800 0.014 0.000 1.274 517 D HN 0.570 nan 8.370 nan 0.000 0.269 518 C N 0.826 120.141 119.300 0.025 0.000 3.173 518 C HA 0.818 5.279 4.460 0.001 0.000 0.310 518 C C 0.015 175.029 174.990 0.040 0.000 1.306 518 C CA -1.255 57.786 59.018 0.039 0.000 1.426 518 C CB 0.396 28.168 27.740 0.054 0.000 1.800 518 C HN 0.356 nan 8.230 nan 0.000 0.470 519 L N 1.743 123.001 121.223 0.058 0.000 2.469 519 L HA 0.793 5.134 4.340 0.001 0.000 0.253 519 L C 0.652 177.571 176.870 0.082 0.000 1.143 519 L CA -0.099 54.769 54.840 0.047 0.000 0.804 519 L CB 0.982 43.070 42.059 0.049 0.000 1.214 519 L HN 1.086 nan 8.230 nan 0.000 0.476 520 A N 0.095 122.924 122.820 0.015 0.000 2.486 520 A HA 0.729 5.050 4.320 0.001 0.000 0.300 520 A C -1.891 175.629 177.584 -0.107 0.000 1.048 520 A CA -0.358 51.715 52.037 0.060 0.000 0.696 520 A CB 1.128 20.151 19.000 0.040 0.000 1.278 520 A HN 0.460 nan 8.150 nan 0.000 0.405 521 Y N 0.074 120.456 120.300 0.137 0.000 2.485 521 Y HA 0.745 5.295 4.550 0.001 0.000 0.345 521 Y C 0.299 176.275 175.900 0.126 0.000 0.998 521 Y CA -0.489 57.695 58.100 0.140 0.000 1.059 521 Y CB 2.261 40.825 38.460 0.172 0.000 1.234 521 Y HN 0.794 nan 8.280 nan 0.000 0.461 522 R N 2.448 123.091 120.500 0.239 0.000 2.437 522 R HA 0.612 4.953 4.340 0.001 0.000 0.310 522 R C -2.363 174.106 176.300 0.281 0.000 0.955 522 R CA -0.519 55.694 56.100 0.189 0.000 0.851 522 R CB 0.665 31.027 30.300 0.103 0.000 1.161 522 R HN 0.546 nan 8.270 nan 0.000 0.446 523 F N 4.263 124.252 119.950 0.065 0.000 2.828 523 F HA 0.419 4.946 4.527 0.001 0.000 0.355 523 F C -1.351 174.499 175.800 0.083 0.000 1.200 523 F CA -1.018 56.997 58.000 0.024 0.000 1.062 523 F CB 1.225 40.187 39.000 -0.064 0.000 1.351 523 F HN 0.566 nan 8.300 nan 0.000 0.504 524 D N 5.990 126.225 120.400 -0.274 0.000 2.253 524 D HA 0.531 5.172 4.640 0.001 0.000 0.249 524 D C -0.203 175.773 176.300 -0.540 0.000 1.049 524 D CA 0.160 54.006 54.000 -0.258 0.000 0.929 524 D CB 2.223 42.944 40.800 -0.131 0.000 1.176 524 D HN 0.413 nan 8.370 nan 0.000 0.437 525 I N 0.623 120.994 120.570 -0.331 0.000 2.545 525 I HA 0.302 4.473 4.170 0.001 0.000 0.292 525 I C -0.630 175.401 176.117 -0.143 0.000 1.040 525 I CA -1.033 60.073 61.300 -0.323 0.000 1.068 525 I CB 2.264 40.120 38.000 -0.240 0.000 1.251 525 I HN -0.107 nan 8.210 nan 0.000 0.424 526 V N 6.560 126.412 119.914 -0.102 0.000 2.409 526 V HA 0.472 4.592 4.120 0.001 0.000 0.291 526 V C 0.029 176.127 176.094 0.007 0.000 1.020 526 V CA -0.505 61.770 62.300 -0.042 0.000 0.848 526 V CB 1.614 33.409 31.823 -0.047 0.000 0.990 526 V HN 0.481 nan 8.190 nan 0.000 0.430 527 L N 3.794 125.034 121.223 0.028 0.000 2.358 527 L HA 0.616 4.957 4.340 0.001 0.000 0.268 527 L C 0.670 177.587 176.870 0.079 0.000 1.032 527 L CA -1.037 53.842 54.840 0.064 0.000 0.805 527 L CB 1.148 43.250 42.059 0.072 0.000 1.253 527 L HN 0.531 nan 8.230 nan 0.000 0.452 528 R N 0.585 121.150 120.500 0.108 0.000 2.523 528 R HA 0.046 4.387 4.340 0.001 0.000 0.281 528 R C 0.311 176.737 176.300 0.210 0.000 0.969 528 R CA 0.044 56.229 56.100 0.141 0.000 1.093 528 R CB -0.052 30.358 30.300 0.183 0.000 0.917 528 R HN 0.811 nan 8.270 nan 0.000 0.408 529 G N 1.907 110.754 108.800 0.079 0.000 2.432 529 G HA2 -0.011 3.950 3.960 0.001 0.000 0.239 529 G HA3 -0.011 3.950 3.960 0.001 0.000 0.239 529 G C -0.570 174.508 174.900 0.295 0.000 1.291 529 G CA -0.345 44.815 45.100 0.100 0.000 0.863 529 G HN 0.587 nan 8.290 nan 0.000 0.560 530 Q N 0.923 120.887 119.800 0.274 0.000 2.322 530 Q HA 0.560 4.901 4.340 0.001 0.000 0.265 530 Q C 0.060 175.947 176.000 -0.189 0.000 0.985 530 Q CA -0.916 54.760 55.803 -0.212 0.000 0.849 530 Q CB 1.058 29.684 28.738 -0.186 0.000 1.274 530 Q HN 0.760 nan 8.270 nan 0.000 0.449 531 R N 0.236 120.543 120.500 -0.321 0.000 2.867 531 R HA 0.754 5.095 4.340 0.001 0.000 0.268 531 R C -1.057 175.047 176.300 -0.327 0.000 1.014 531 R CA -0.920 54.985 56.100 -0.325 0.000 0.946 531 R CB 0.692 30.830 30.300 -0.271 0.000 1.208 531 R HN 0.400 nan 8.270 nan 0.000 0.477 532 K N 0.539 120.769 120.400 -0.283 0.000 2.237 532 K HA 0.261 4.582 4.320 0.001 0.000 0.270 532 K C 0.294 176.699 176.600 -0.324 0.000 1.015 532 K CA -0.001 56.140 56.287 -0.244 0.000 0.949 532 K CB 0.125 32.516 32.500 -0.181 0.000 0.976 532 K HN 0.767 nan 8.250 nan 0.000 0.472 533 T N -0.190 114.205 114.554 -0.266 0.000 2.898 533 T HA 0.494 4.845 4.350 0.001 0.000 0.301 533 T C 0.034 174.576 174.700 -0.263 0.000 1.049 533 T CA 0.073 62.001 62.100 -0.286 0.000 1.095 533 T CB 0.146 68.927 68.868 -0.144 0.000 0.976 533 T HN 1.060 nan 8.240 nan 0.000 0.539 534 H N -1.131 117.890 119.070 -0.081 0.000 2.996 534 H HA 0.444 5.000 4.556 0.001 0.000 0.368 534 H C -0.398 174.883 175.328 -0.079 0.000 1.185 534 H CA -2.643 53.281 56.048 -0.206 0.000 1.160 534 H CB -0.289 29.359 29.762 -0.189 0.000 1.820 534 H HN 0.586 nan 8.280 nan 0.000 0.547 535 F N -0.799 119.242 119.950 0.153 0.000 3.019 535 F HA -0.268 4.259 4.527 0.001 0.000 0.259 535 F C 0.570 176.418 175.800 0.079 0.000 0.976 535 F CA 1.187 59.235 58.000 0.081 0.000 0.876 535 F CB -1.685 37.335 39.000 0.034 0.000 0.784 535 F HN 0.688 nan 8.300 nan 0.000 0.786 536 E N 0.000 120.285 120.200 0.142 0.000 2.725 536 E HA 0.000 4.351 4.350 0.001 0.000 0.291 536 E CA 0.000 56.463 56.400 0.104 0.000 0.976 536 E CB 0.000 29.731 29.700 0.052 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440