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_O DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.299 177.300 -0.002 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 302 A N 0.020 122.838 122.820 -0.004 0.000 2.366 302 A HA 0.616 4.937 4.320 0.002 0.000 0.249 302 A C 0.353 177.940 177.584 0.006 0.000 1.084 302 A CA 0.749 52.786 52.037 0.000 0.000 0.794 302 A CB -0.219 18.780 19.000 -0.001 0.000 1.034 302 A HN 1.044 nan 8.150 nan 0.000 0.491 303 Q N 0.307 120.113 119.800 0.010 0.000 2.375 303 Q HA 0.518 4.860 4.340 0.002 0.000 0.271 303 Q C -0.885 175.124 176.000 0.016 0.000 1.074 303 Q CA -0.283 55.525 55.803 0.008 0.000 0.808 303 Q CB 1.281 30.020 28.738 0.001 0.000 1.327 303 Q HN 0.877 nan 8.270 nan 0.000 0.441 304 D N 0.828 121.237 120.400 0.014 0.000 2.470 304 D HA 0.172 4.813 4.640 0.002 0.000 0.226 304 D C 0.224 176.522 176.300 -0.003 0.000 1.196 304 D CA 0.189 54.200 54.000 0.019 0.000 0.979 304 D CB 0.080 40.892 40.800 0.021 0.000 1.059 304 D HN 0.638 nan 8.370 nan 0.000 0.515 305 N N 0.488 119.181 118.700 -0.013 0.000 2.159 305 N HA 0.128 4.869 4.740 0.002 0.000 0.217 305 N C -0.535 174.921 175.510 -0.090 0.000 1.223 305 N CA -0.534 52.488 53.050 -0.046 0.000 0.896 305 N CB 0.897 39.360 38.487 -0.040 0.000 1.064 305 N HN 0.001 nan 8.380 nan 0.000 0.518 306 S N -0.080 115.563 115.700 -0.096 0.000 2.600 306 S HA 0.625 5.096 4.470 0.002 0.000 0.300 306 S C -0.991 173.453 174.600 -0.259 0.000 1.087 306 S CA -0.771 57.287 58.200 -0.237 0.000 0.965 306 S CB 1.627 64.642 63.200 -0.309 0.000 1.089 306 S HN 0.059 nan 8.310 nan 0.000 0.496 307 R N 0.887 121.133 120.500 -0.423 0.000 2.750 307 R HA 0.566 4.907 4.340 0.002 0.000 0.281 307 R C -1.738 174.248 176.300 -0.523 0.000 0.972 307 R CA -0.524 55.409 56.100 -0.279 0.000 0.912 307 R CB 1.022 31.218 30.300 -0.174 0.000 1.187 307 R HN 0.529 nan 8.270 nan 0.000 0.464 308 F N 0.413 120.381 119.950 0.029 0.000 2.495 308 F HA 0.337 4.864 4.527 0.001 0.000 0.327 308 F C 0.543 176.368 175.800 0.042 0.000 1.103 308 F CA -1.002 57.026 58.000 0.047 0.000 0.949 308 F CB 1.634 40.657 39.000 0.038 0.000 1.142 308 F HN 0.018 nan 8.300 nan 0.000 0.457 309 V N 4.969 124.989 119.914 0.178 0.000 2.694 309 V HA -0.092 4.029 4.120 0.002 0.000 0.306 309 V C 0.634 176.789 176.094 0.102 0.000 1.054 309 V CA -0.262 62.093 62.300 0.092 0.000 1.161 309 V CB -0.305 31.517 31.823 -0.002 0.000 0.916 309 V HN 0.339 nan 8.190 nan 0.000 0.490 310 I N 5.262 125.876 120.570 0.075 0.000 2.775 310 I HA 0.043 4.214 4.170 0.002 0.000 0.290 310 I C 1.140 177.300 176.117 0.071 0.000 1.203 310 I CA 0.468 61.812 61.300 0.073 0.000 1.433 310 I CB -0.389 37.646 38.000 0.058 0.000 1.354 310 I HN 0.644 nan 8.210 nan 0.000 0.579 311 R N 3.430 123.985 120.500 0.092 0.000 2.643 311 R HA 0.048 4.389 4.340 0.002 0.000 0.270 311 R C -0.137 176.250 176.300 0.145 0.000 1.061 311 R CA -0.427 55.757 56.100 0.140 0.000 1.107 311 R CB 0.397 30.786 30.300 0.148 0.000 0.999 311 R HN 0.459 nan 8.270 nan 0.000 0.460 312 D N 1.850 122.360 120.400 0.183 0.000 2.428 312 D HA 0.081 4.722 4.640 0.002 0.000 0.221 312 D C 0.431 176.911 176.300 0.300 0.000 1.123 312 D CA -0.204 53.892 54.000 0.161 0.000 0.869 312 D CB 0.634 41.467 40.800 0.055 0.000 1.032 312 D HN 0.323 nan 8.370 nan 0.000 0.506 313 R N 2.350 122.987 120.500 0.229 0.000 2.339 313 R HA 0.076 4.417 4.340 0.002 0.000 0.199 313 R C 0.936 177.353 176.300 0.194 0.000 1.018 313 R CA 0.324 56.556 56.100 0.220 0.000 1.036 313 R CB 0.286 30.668 30.300 0.137 0.000 0.899 313 R HN 0.342 nan 8.270 nan 0.000 0.473 314 N N -0.751 118.063 118.700 0.190 0.000 2.356 314 N HA -0.089 4.652 4.740 0.002 0.000 0.178 314 N C 0.813 176.446 175.510 0.204 0.000 1.075 314 N CA 0.372 53.518 53.050 0.161 0.000 0.889 314 N CB 0.232 38.795 38.487 0.126 0.000 0.999 314 N HN 0.372 nan 8.380 nan 0.000 0.464 315 W N 1.911 123.210 121.300 -0.001 0.000 2.488 315 W HA 0.010 4.669 4.660 -0.000 0.000 0.304 315 W C 0.483 176.946 176.519 -0.094 0.000 1.175 315 W CA 0.700 57.996 57.345 -0.082 0.000 1.365 315 W CB -0.248 29.112 29.460 -0.167 0.000 1.131 315 W HN -0.015 nan 8.180 nan 0.000 0.520 316 H N 1.535 120.707 119.070 0.170 0.000 2.836 316 H HA 0.054 4.612 4.556 0.002 0.000 0.368 316 H C -1.768 173.568 175.328 0.013 0.000 1.164 316 H CA -0.567 55.514 56.048 0.056 0.000 1.425 316 H CB -0.217 29.612 29.762 0.111 0.000 1.414 316 H HN -0.080 nan 8.280 nan 0.000 0.614 317 P HA 0.035 nan 4.420 nan 0.000 0.272 317 P C 0.154 177.515 177.300 0.103 0.000 1.223 317 P CA -0.330 62.818 63.100 0.080 0.000 0.784 317 P CB 1.222 32.968 31.700 0.077 0.000 0.923 318 K N 1.134 121.581 120.400 0.078 0.000 2.117 318 K HA 0.319 4.640 4.320 0.002 0.000 0.240 318 K C 1.552 178.191 176.600 0.064 0.000 1.031 318 K CA -0.357 55.972 56.287 0.070 0.000 0.909 318 K CB 0.244 32.777 32.500 0.056 0.000 1.097 318 K HN 0.429 nan 8.250 nan 0.000 0.492 319 A N 0.715 123.563 122.820 0.047 0.000 1.872 319 A HA -0.082 4.239 4.320 0.002 0.000 0.214 319 A C 0.814 178.412 177.584 0.023 0.000 1.187 319 A CA 0.995 53.051 52.037 0.031 0.000 0.614 319 A CB -0.200 18.811 19.000 0.017 0.000 0.826 319 A HN 0.417 nan 8.150 nan 0.000 0.442 320 L N 1.751 122.989 121.223 0.024 0.000 2.255 320 L HA 0.481 4.822 4.340 0.002 0.000 0.289 320 L C -0.211 176.682 176.870 0.037 0.000 1.046 320 L CA 0.707 55.557 54.840 0.018 0.000 0.816 320 L CB 1.060 43.124 42.059 0.010 0.000 1.197 320 L HN 0.238 nan 8.230 nan 0.000 0.427 321 T N 2.486 117.071 114.554 0.052 0.000 3.209 321 T HA 0.375 4.726 4.350 0.002 0.000 0.366 321 T C -2.002 172.756 174.700 0.097 0.000 1.293 321 T CA -1.331 60.820 62.100 0.084 0.000 1.417 321 T CB 0.780 69.726 68.868 0.130 0.000 1.013 321 T HN 0.398 nan 8.240 nan 0.000 0.572 322 P HA -0.146 nan 4.420 nan 0.000 0.218 322 P C 1.018 178.359 177.300 0.069 0.000 1.147 322 P CA 1.151 64.279 63.100 0.046 0.000 0.827 322 P CB 0.117 31.830 31.700 0.022 0.000 0.778 323 D N -2.578 117.874 120.400 0.087 0.000 2.264 323 D HA -0.138 4.503 4.640 0.002 0.000 0.208 323 D C 0.503 176.901 176.300 0.164 0.000 0.966 323 D CA 0.864 54.914 54.000 0.083 0.000 0.864 323 D CB -0.526 40.310 40.800 0.060 0.000 0.933 323 D HN 0.223 nan 8.370 nan 0.000 0.499 324 Y N 2.415 122.750 120.300 0.057 0.000 2.751 324 Y HA 0.181 4.732 4.550 0.002 0.000 0.333 324 Y C 1.047 176.997 175.900 0.084 0.000 1.122 324 Y CA -1.171 57.006 58.100 0.129 0.000 1.367 324 Y CB -0.406 38.139 38.460 0.142 0.000 1.242 324 Y HN -0.224 nan 8.280 nan 0.000 0.505 325 K N 1.227 121.762 120.400 0.225 0.000 2.059 325 K HA -0.204 4.117 4.320 0.002 0.000 0.212 325 K C 1.572 178.133 176.600 -0.065 0.000 1.050 325 K CA 2.316 58.629 56.287 0.043 0.000 0.927 325 K CB -0.159 32.350 32.500 0.014 0.000 0.714 325 K HN 0.469 nan 8.250 nan 0.000 0.447 326 T N 0.920 115.397 114.554 -0.129 0.000 2.929 326 T HA -0.130 4.221 4.350 0.002 0.000 0.271 326 T C 2.006 176.520 174.700 -0.312 0.000 1.085 326 T CA 1.561 63.538 62.100 -0.205 0.000 1.125 326 T CB -0.263 68.498 68.868 -0.180 0.000 0.874 326 T HN 0.426 nan 8.240 nan 0.000 0.494 327 S N 0.864 116.270 115.700 -0.491 0.000 2.515 327 S HA 0.031 4.502 4.470 0.002 0.000 0.231 327 S C 1.939 176.450 174.600 -0.148 0.000 0.987 327 S CA 0.229 58.232 58.200 -0.328 0.000 0.936 327 S CB -0.740 62.258 63.200 -0.337 0.000 0.766 327 S HN 0.517 nan 8.310 nan 0.000 0.528 328 I N 1.862 122.365 120.570 -0.112 0.000 2.142 328 I HA -0.134 4.037 4.170 0.002 0.000 0.240 328 I C 2.904 178.989 176.117 -0.053 0.000 1.078 328 I CA 1.512 62.777 61.300 -0.059 0.000 1.343 328 I CB -0.494 37.483 38.000 -0.038 0.000 1.046 328 I HN 0.476 nan 8.210 nan 0.000 0.405 329 A N -0.009 122.776 122.820 -0.060 0.000 2.218 329 A HA 0.062 4.383 4.320 0.002 0.000 0.209 329 A C 1.894 179.449 177.584 -0.048 0.000 1.168 329 A CA 0.423 52.433 52.037 -0.045 0.000 0.804 329 A CB -0.265 18.712 19.000 -0.037 0.000 0.834 329 A HN 0.321 nan 8.150 nan 0.000 0.482 330 R N 0.447 120.906 120.500 -0.067 0.000 2.552 330 R HA 0.151 4.492 4.340 0.002 0.000 0.314 330 R C -0.464 175.807 176.300 -0.049 0.000 1.041 330 R CA 0.412 56.476 56.100 -0.060 0.000 1.076 330 R CB 0.416 30.669 30.300 -0.079 0.000 1.290 330 R HN 0.481 nan 8.270 nan 0.000 0.563 331 S N 0.169 115.845 115.700 -0.040 0.000 2.500 331 S HA 0.586 5.057 4.470 0.002 0.000 0.301 331 S C -2.531 172.060 174.600 -0.014 0.000 1.092 331 S CA -1.731 56.455 58.200 -0.024 0.000 1.030 331 S CB 2.096 65.283 63.200 -0.022 0.000 1.031 331 S HN -0.127 nan 8.310 nan 0.000 0.483 332 P HA 0.384 nan 4.420 nan 0.000 0.272 332 P C 0.267 177.567 177.300 -0.001 0.000 1.223 332 P CA -0.656 62.442 63.100 -0.004 0.000 0.784 332 P CB 0.554 32.253 31.700 -0.000 0.000 0.923 333 R N -0.049 120.450 120.500 -0.001 0.000 2.282 333 R HA 0.124 4.465 4.340 0.002 0.000 0.195 333 R C 0.500 176.802 176.300 0.004 0.000 0.909 333 R CA 0.397 56.498 56.100 0.002 0.000 1.039 333 R CB 0.195 30.495 30.300 -0.000 0.000 1.015 333 R HN 0.583 nan 8.270 nan 0.000 0.513 334 Q N 0.467 120.270 119.800 0.004 0.000 2.227 334 Q HA 0.447 4.788 4.340 0.002 0.000 0.245 334 Q C -0.258 175.747 176.000 0.009 0.000 0.926 334 Q CA -0.341 55.466 55.803 0.006 0.000 0.895 334 Q CB 1.446 30.187 28.738 0.005 0.000 1.230 334 Q HN 0.027 nan 8.270 nan 0.000 0.450 335 A N 2.193 125.020 122.820 0.011 0.000 2.386 335 A HA 0.361 4.682 4.320 0.002 0.000 0.248 335 A C 0.155 177.747 177.584 0.013 0.000 1.082 335 A CA -0.459 51.587 52.037 0.014 0.000 0.789 335 A CB 0.132 19.142 19.000 0.016 0.000 1.025 335 A HN 0.684 nan 8.150 nan 0.000 0.490 336 L N 1.248 122.480 121.223 0.015 0.000 2.461 336 L HA 0.196 4.537 4.340 0.002 0.000 0.272 336 L C -0.215 176.664 176.870 0.016 0.000 1.197 336 L CA -0.427 54.422 54.840 0.014 0.000 0.836 336 L CB 0.418 42.487 42.059 0.016 0.000 1.105 336 L HN 0.391 nan 8.230 nan 0.000 0.477 337 V N 1.887 121.809 119.914 0.014 0.000 2.364 337 V HA 0.157 4.279 4.120 0.002 0.000 0.272 337 V C 0.342 176.446 176.094 0.018 0.000 1.036 337 V CA -0.334 61.975 62.300 0.015 0.000 0.880 337 V CB 1.246 33.077 31.823 0.013 0.000 0.991 337 V HN 0.784 nan 8.190 nan 0.000 0.460 338 S N 6.360 122.073 115.700 0.021 0.000 2.565 338 S HA 0.661 5.132 4.470 0.002 0.000 0.274 338 S C -0.106 174.509 174.600 0.025 0.000 1.309 338 S CA -0.333 57.882 58.200 0.025 0.000 1.043 338 S CB 0.596 63.813 63.200 0.028 0.000 0.939 338 S HN 0.706 nan 8.310 nan 0.000 0.504 339 I N 0.180 120.766 120.570 0.027 0.000 2.828 339 I HA 0.686 4.857 4.170 0.002 0.000 0.302 339 I C -2.621 173.516 176.117 0.034 0.000 1.101 339 I CA -2.688 58.628 61.300 0.027 0.000 1.031 339 I CB 1.610 39.624 38.000 0.023 0.000 1.231 339 I HN 0.349 nan 8.210 nan 0.000 0.427 340 P HA 0.232 nan 4.420 nan 0.000 0.274 340 P C -1.172 176.155 177.300 0.045 0.000 1.231 340 P CA -0.159 62.965 63.100 0.041 0.000 0.790 340 P CB 0.672 32.394 31.700 0.037 0.000 0.951 341 Q N 0.666 120.500 119.800 0.056 0.000 2.313 341 Q HA 0.382 4.723 4.340 0.002 0.000 0.266 341 Q C 0.419 176.454 176.000 0.058 0.000 0.989 341 Q CA 0.024 55.869 55.803 0.070 0.000 0.890 341 Q CB 0.647 29.448 28.738 0.106 0.000 1.200 341 Q HN 0.634 nan 8.270 nan 0.000 0.396 342 S N 1.174 116.907 115.700 0.055 0.000 2.740 342 S HA 0.372 4.843 4.470 0.002 0.000 0.300 342 S C 0.635 175.265 174.600 0.049 0.000 1.147 342 S CA -0.886 57.340 58.200 0.044 0.000 0.871 342 S CB 0.542 63.762 63.200 0.032 0.000 1.173 342 S HN 0.741 nan 8.310 nan 0.000 0.510 343 I N 1.475 122.068 120.570 0.038 0.000 2.300 343 I HA -0.204 3.967 4.170 0.002 0.000 0.252 343 I C 2.110 178.247 176.117 0.034 0.000 1.119 343 I CA 1.852 63.174 61.300 0.037 0.000 1.384 343 I CB -0.355 37.659 38.000 0.024 0.000 1.062 343 I HN 0.737 nan 8.210 nan 0.000 0.426 344 S N 0.346 116.062 115.700 0.027 0.000 2.368 344 S HA -0.202 4.269 4.470 0.002 0.000 0.225 344 S C 1.694 176.305 174.600 0.018 0.000 1.030 344 S CA 1.796 60.007 58.200 0.019 0.000 0.999 344 S CB -0.234 62.975 63.200 0.015 0.000 0.844 344 S HN 0.543 nan 8.310 nan 0.000 0.459 345 E N 0.233 120.451 120.200 0.030 0.000 2.340 345 E HA 0.036 4.387 4.350 0.002 0.000 0.194 345 E C 1.909 178.529 176.600 0.033 0.000 0.996 345 E CA 0.926 57.339 56.400 0.022 0.000 0.869 345 E CB -0.137 29.585 29.700 0.036 0.000 0.835 345 E HN 0.603 nan 8.360 nan 0.000 0.493 346 T N -1.657 112.959 114.554 0.103 0.000 3.163 346 T HA 0.134 4.485 4.350 0.002 0.000 0.252 346 T C 0.603 175.418 174.700 0.192 0.000 1.056 346 T CA 0.040 62.283 62.100 0.238 0.000 0.947 346 T CB -0.393 68.653 68.868 0.297 0.000 1.016 346 T HN 0.096 nan 8.240 nan 0.000 0.554 347 T N -2.279 112.317 114.554 0.071 0.000 2.907 347 T HA 0.835 5.186 4.350 0.002 0.000 0.290 347 T C -0.087 174.608 174.700 -0.009 0.000 1.066 347 T CA -0.544 61.581 62.100 0.042 0.000 1.012 347 T CB 1.968 70.852 68.868 0.026 0.000 1.184 347 T HN 0.518 nan 8.240 nan 0.000 0.522 348 G N 0.348 109.132 108.800 -0.026 0.000 2.506 348 G HA2 0.655 4.616 3.960 0.002 0.000 0.292 348 G HA3 0.655 4.616 3.960 0.002 0.000 0.292 348 G C -3.154 171.678 174.900 -0.114 0.000 1.425 348 G CA -1.102 43.966 45.100 -0.055 0.000 0.788 348 G HN 0.789 nan 8.290 nan 0.000 0.490 349 P HA 0.222 nan 4.420 nan 0.000 0.275 349 P C -0.997 175.962 177.300 -0.569 0.000 1.227 349 P CA -0.427 62.404 63.100 -0.448 0.000 0.781 349 P CB 1.099 32.374 31.700 -0.709 0.000 0.906 350 N N 2.143 120.521 118.700 -0.537 0.000 2.417 350 N HA 0.170 4.911 4.740 0.002 0.000 0.274 350 N C -0.693 174.532 175.510 -0.476 0.000 0.987 350 N CA -0.431 52.400 53.050 -0.365 0.000 0.912 350 N CB 0.481 38.853 38.487 -0.192 0.000 1.177 350 N HN 0.142 nan 8.380 nan 0.000 0.490 351 F N 1.577 121.535 119.950 0.013 0.000 2.660 351 F HA 0.244 4.772 4.527 0.002 0.000 0.297 351 F C 2.029 177.867 175.800 0.064 0.000 1.132 351 F CA -0.330 57.700 58.000 0.050 0.000 1.372 351 F CB 0.202 39.283 39.000 0.135 0.000 1.003 351 F HN 0.429 nan 8.300 nan 0.000 0.524 352 S N -0.808 114.891 115.700 -0.001 0.000 2.419 352 S HA -0.204 4.267 4.470 0.002 0.000 0.235 352 S C 1.237 175.765 174.600 -0.120 0.000 1.019 352 S CA 1.359 59.498 58.200 -0.102 0.000 0.982 352 S CB -0.495 62.532 63.200 -0.289 0.000 0.789 352 S HN 0.598 nan 8.310 nan 0.000 0.490 353 H N -0.680 118.480 119.070 0.150 0.000 2.520 353 H HA 0.345 4.902 4.556 0.002 0.000 0.284 353 H C -0.123 175.246 175.328 0.069 0.000 1.037 353 H CA -0.677 55.433 56.048 0.102 0.000 1.168 353 H CB 0.228 30.022 29.762 0.052 0.000 1.497 353 H HN 0.145 nan 8.280 nan 0.000 0.547 354 L N 1.734 123.028 121.223 0.118 0.000 2.416 354 L HA 0.258 4.599 4.340 0.002 0.000 0.272 354 L C 0.868 177.574 176.870 -0.274 0.000 1.161 354 L CA -0.043 54.714 54.840 -0.139 0.000 0.845 354 L CB 0.658 42.525 42.059 -0.321 0.000 1.119 354 L HN 0.171 nan 8.230 nan 0.000 0.464 355 G N 5.242 113.911 108.800 -0.219 0.000 2.639 355 G HA2 0.288 4.249 3.960 0.002 0.000 0.312 355 G HA3 0.288 4.249 3.960 0.002 0.000 0.312 355 G C -0.530 174.264 174.900 -0.177 0.000 0.911 355 G CA -0.396 44.641 45.100 -0.104 0.000 1.410 355 G HN 0.466 nan 8.290 nan 0.000 0.469 356 F N 1.656 121.636 119.950 0.049 0.000 2.443 356 F HA 0.424 4.952 4.527 0.002 0.000 0.353 356 F C 1.417 177.240 175.800 0.037 0.000 1.101 356 F CA -0.143 57.885 58.000 0.046 0.000 1.226 356 F CB 1.131 40.159 39.000 0.046 0.000 1.140 356 F HN 0.475 nan 8.300 nan 0.000 0.557 357 G N 0.880 109.805 108.800 0.209 0.000 2.606 357 G HA2 0.358 4.319 3.960 0.002 0.000 0.252 357 G HA3 0.358 4.319 3.960 0.002 0.000 0.252 357 G C 0.797 175.765 174.900 0.115 0.000 1.206 357 G CA -0.168 45.005 45.100 0.123 0.000 0.861 357 G HN 0.910 nan 8.290 nan 0.000 0.561 358 A N -0.200 122.605 122.820 -0.026 0.000 1.972 358 A HA -0.047 4.274 4.320 0.002 0.000 0.219 358 A C 1.564 179.061 177.584 -0.145 0.000 1.169 358 A CA 1.271 53.209 52.037 -0.166 0.000 0.635 358 A CB -0.289 18.451 19.000 -0.433 0.000 0.810 358 A HN 0.627 nan 8.150 nan 0.000 0.446 359 H N -0.713 118.465 119.070 0.181 0.000 2.469 359 H HA 0.149 4.706 4.556 0.002 0.000 0.286 359 H C 0.266 175.689 175.328 0.158 0.000 1.106 359 H CA -0.238 55.884 56.048 0.124 0.000 1.055 359 H CB 0.069 29.866 29.762 0.059 0.000 1.618 359 H HN 0.401 nan 8.280 nan 0.000 0.559 360 D N 0.231 120.853 120.400 0.370 0.000 2.149 360 D HA -0.154 4.487 4.640 0.002 0.000 0.198 360 D C 1.771 178.305 176.300 0.389 0.000 0.990 360 D CA 1.357 55.567 54.000 0.350 0.000 0.839 360 D CB -0.073 40.956 40.800 0.382 0.000 0.948 360 D HN 0.761 nan 8.370 nan 0.000 0.460 361 H N -2.372 116.848 119.070 0.250 0.000 2.551 361 H HA 0.249 4.806 4.556 0.002 0.000 0.271 361 H C -0.285 175.256 175.328 0.355 0.000 0.984 361 H CA -0.309 55.937 56.048 0.330 0.000 1.164 361 H CB 0.314 30.097 29.762 0.035 0.000 1.437 361 H HN -0.207 nan 8.280 nan 0.000 0.550 362 D N 1.112 121.400 120.400 -0.186 0.000 2.462 362 D HA 0.085 4.726 4.640 0.002 0.000 0.249 362 D C 0.398 176.710 176.300 0.020 0.000 1.117 362 D CA -0.581 53.335 54.000 -0.140 0.000 0.900 362 D CB 0.965 41.605 40.800 -0.267 0.000 1.039 362 D HN 0.230 nan 8.370 nan 0.000 0.516 363 L N 3.115 124.397 121.223 0.098 0.000 2.549 363 L HA -0.036 4.305 4.340 0.002 0.000 0.229 363 L C 1.952 178.927 176.870 0.174 0.000 1.158 363 L CA 0.532 55.433 54.840 0.101 0.000 0.842 363 L CB -0.183 41.947 42.059 0.119 0.000 0.952 363 L HN 0.422 nan 8.230 nan 0.000 0.452 364 L N -1.439 119.862 121.223 0.129 0.000 2.270 364 L HA -0.015 4.326 4.340 0.002 0.000 0.210 364 L C 1.743 178.640 176.870 0.046 0.000 1.104 364 L CA 1.567 56.474 54.840 0.112 0.000 0.804 364 L CB -0.138 41.956 42.059 0.059 0.000 0.937 364 L HN 0.204 nan 8.230 nan 0.000 0.450 365 L N -1.084 120.118 121.223 -0.034 0.000 2.920 365 L HA 0.172 4.513 4.340 0.002 0.000 0.257 365 L C 1.304 178.142 176.870 -0.053 0.000 1.150 365 L CA 0.051 54.818 54.840 -0.123 0.000 0.959 365 L CB -0.159 41.636 42.059 -0.440 0.000 1.321 365 L HN 0.265 nan 8.230 nan 0.000 0.555 366 N N 0.313 119.032 118.700 0.032 0.000 2.461 366 N HA -0.068 4.673 4.740 0.002 0.000 0.188 366 N C 0.169 175.752 175.510 0.122 0.000 1.134 366 N CA 0.213 53.320 53.050 0.094 0.000 0.878 366 N CB 0.073 38.636 38.487 0.126 0.000 0.972 366 N HN 0.216 nan 8.380 nan 0.000 0.456 372 L N 1.782 123.032 121.223 0.046 0.000 2.322 372 L HA 0.630 4.971 4.340 0.002 0.000 0.279 372 L C -1.770 175.134 176.870 0.056 0.000 1.036 372 L CA -2.110 52.760 54.840 0.050 0.000 0.807 372 L CB 1.175 43.250 42.059 0.027 0.000 1.226 372 L HN 0.318 nan 8.230 nan 0.000 0.433 373 P HA 0.183 nan 4.420 nan 0.000 0.269 373 P C -0.503 176.773 177.300 -0.040 0.000 1.215 373 P CA -0.044 63.079 63.100 0.039 0.000 0.780 373 P CB 0.534 32.265 31.700 0.052 0.000 0.898 374 I N 1.004 121.527 120.570 -0.078 0.000 2.365 374 I HA 0.599 4.770 4.170 0.002 0.000 0.291 374 I C 1.061 177.087 176.117 -0.152 0.000 1.004 374 I CA 0.624 61.871 61.300 -0.089 0.000 1.311 374 I CB 0.697 38.658 38.000 -0.065 0.000 1.401 374 I HN 0.612 nan 8.210 nan 0.000 0.491 375 G N 4.602 113.325 108.800 -0.127 0.000 2.369 375 G HA2 -0.001 3.961 3.960 0.002 0.000 0.307 375 G HA3 -0.001 3.961 3.960 0.002 0.000 0.307 375 G C -1.384 173.444 174.900 -0.119 0.000 1.327 375 G CA -0.983 44.023 45.100 -0.157 0.000 0.963 375 G HN 0.537 nan 8.290 nan 0.000 0.590 376 E N 0.790 120.915 120.200 -0.125 0.000 2.166 376 E HA 0.276 4.627 4.350 0.002 0.000 0.279 376 E C 0.396 176.960 176.600 -0.060 0.000 1.095 376 E CA -0.065 56.285 56.400 -0.084 0.000 0.888 376 E CB 0.695 30.335 29.700 -0.099 0.000 1.041 376 E HN 0.349 nan 8.360 nan 0.000 0.414 377 R N 3.559 124.045 120.500 -0.024 0.000 2.347 377 R HA 0.344 4.685 4.340 0.002 0.000 0.304 377 R C 0.244 176.577 176.300 0.054 0.000 1.072 377 R CA 0.109 56.216 56.100 0.011 0.000 0.980 377 R CB 0.061 30.371 30.300 0.017 0.000 0.986 377 R HN 0.527 nan 8.270 nan 0.000 0.448 378 I N -0.970 119.655 120.570 0.092 0.000 3.006 378 I HA 0.530 4.701 4.170 0.002 0.000 0.306 378 I C -0.869 175.364 176.117 0.193 0.000 1.250 378 I CA -1.286 60.113 61.300 0.165 0.000 0.996 378 I CB 2.050 40.203 38.000 0.255 0.000 1.261 378 I HN 0.392 nan 8.210 nan 0.000 0.442 379 I N 3.695 124.393 120.570 0.214 0.000 2.412 379 I HA 0.531 4.702 4.170 0.002 0.000 0.296 379 I C -0.780 175.525 176.117 0.313 0.000 0.987 379 I CA -1.109 60.328 61.300 0.229 0.000 1.180 379 I CB 2.116 40.207 38.000 0.152 0.000 1.340 379 I HN 0.300 nan 8.210 nan 0.000 0.455 380 V N 5.527 125.668 119.914 0.378 0.000 2.407 380 V HA 0.794 4.915 4.120 0.002 0.000 0.291 380 V C -0.056 176.275 176.094 0.394 0.000 1.018 380 V CA -0.318 62.257 62.300 0.458 0.000 0.842 380 V CB 1.238 33.405 31.823 0.572 0.000 0.996 380 V HN 0.867 nan 8.190 nan 0.000 0.426 381 A N 3.485 126.402 122.820 0.163 0.000 2.532 381 A HA 1.095 5.416 4.320 0.002 0.000 0.290 381 A C -0.031 177.366 177.584 -0.311 0.000 1.143 381 A CA -0.136 51.753 52.037 -0.247 0.000 0.728 381 A CB 2.237 21.160 19.000 -0.128 0.000 1.317 381 A HN 1.593 nan 8.150 nan 0.000 0.414 382 G N -0.522 107.898 108.800 -0.634 0.000 2.321 382 G HA2 0.511 4.472 3.960 0.002 0.000 0.296 382 G HA3 0.511 4.472 3.960 0.002 0.000 0.296 382 G C -1.616 173.242 174.900 -0.071 0.000 1.287 382 G CA -0.688 44.315 45.100 -0.163 0.000 0.846 382 G HN 0.763 nan 8.290 nan 0.000 0.508 383 R N -0.776 119.738 120.500 0.023 0.000 2.740 383 R HA 0.689 5.030 4.340 0.002 0.000 0.282 383 R C -1.213 175.078 176.300 -0.016 0.000 0.969 383 R CA -0.624 55.394 56.100 -0.135 0.000 0.918 383 R CB 2.259 32.302 30.300 -0.427 0.000 1.175 383 R HN 0.389 nan 8.270 nan 0.000 0.464 384 V N 5.059 124.969 119.914 -0.008 0.000 2.370 384 V HA 0.363 4.484 4.120 0.002 0.000 0.283 384 V C 0.144 176.211 176.094 -0.045 0.000 1.023 384 V CA -0.494 61.806 62.300 -0.000 0.000 0.857 384 V CB 1.189 33.042 31.823 0.050 0.000 0.985 384 V HN 0.596 nan 8.190 nan 0.000 0.443 385 V N 1.787 121.675 119.914 -0.043 0.000 3.155 385 V HA 0.872 4.993 4.120 0.002 0.000 0.313 385 V C -0.743 175.354 176.094 0.006 0.000 1.162 385 V CA -0.809 61.475 62.300 -0.028 0.000 1.048 385 V CB 2.322 34.117 31.823 -0.046 0.000 1.092 385 V HN 0.783 nan 8.190 nan 0.000 0.447 386 D N 0.014 120.435 120.400 0.035 0.000 2.440 386 D HA 0.313 4.954 4.640 0.002 0.000 0.258 386 D C 0.717 177.018 176.300 0.002 0.000 1.092 386 D CA -0.483 53.553 54.000 0.059 0.000 1.016 386 D CB 1.428 42.313 40.800 0.141 0.000 1.141 386 D HN 0.616 nan 8.370 nan 0.000 0.552 387 Q N -1.019 118.739 119.800 -0.070 0.000 2.234 387 Q HA -0.165 4.176 4.340 0.002 0.000 0.206 387 Q C 0.957 176.809 176.000 -0.246 0.000 0.980 387 Q CA 1.345 57.025 55.803 -0.205 0.000 0.869 387 Q CB -0.350 28.200 28.738 -0.313 0.000 0.912 387 Q HN 0.543 nan 8.270 nan 0.000 0.436 388 Y N -0.741 119.549 120.300 -0.017 0.000 2.529 388 Y HA 0.130 4.681 4.550 0.002 0.000 0.290 388 Y C 1.605 177.492 175.900 -0.022 0.000 1.177 388 Y CA 0.551 58.638 58.100 -0.022 0.000 1.305 388 Y CB 0.222 38.668 38.460 -0.023 0.000 1.047 388 Y HN 0.201 nan 8.280 nan 0.000 0.522 389 G N 0.582 109.428 108.800 0.076 0.000 2.143 389 G HA2 -0.338 3.623 3.960 0.002 0.000 0.249 389 G HA3 -0.338 3.623 3.960 0.002 0.000 0.249 389 G C 0.309 175.232 174.900 0.038 0.000 0.981 389 G CA 0.217 45.339 45.100 0.036 0.000 0.665 389 G HN 0.387 nan 8.290 nan 0.000 0.528 390 K N 1.077 121.518 120.400 0.067 0.000 2.174 390 K HA 0.532 4.853 4.320 0.002 0.000 0.275 390 K C -2.308 174.301 176.600 0.016 0.000 1.015 390 K CA -1.939 54.372 56.287 0.040 0.000 0.933 390 K CB 1.260 33.794 32.500 0.056 0.000 1.025 390 K HN 0.032 nan 8.250 nan 0.000 0.463 391 P HA 0.028 nan 4.420 nan 0.000 0.275 391 P C -1.065 176.232 177.300 -0.006 0.000 1.228 391 P CA -0.439 62.636 63.100 -0.042 0.000 0.786 391 P CB 0.849 32.506 31.700 -0.072 0.000 0.927 392 V N 4.821 124.732 119.914 -0.004 0.000 2.257 392 V HA 0.250 4.371 4.120 0.002 0.000 0.269 392 V C -1.842 174.269 176.094 0.028 0.000 1.040 392 V CA -1.730 60.588 62.300 0.031 0.000 0.813 392 V CB 0.652 32.506 31.823 0.051 0.000 1.065 392 V HN 0.571 nan 8.190 nan 0.000 0.457 393 P HA 0.224 nan 4.420 nan 0.000 0.277 393 P C -0.090 177.235 177.300 0.042 0.000 1.240 393 P CA -0.223 62.894 63.100 0.028 0.000 0.798 393 P CB 0.462 32.176 31.700 0.023 0.000 0.979 394 N N -2.276 116.448 118.700 0.040 0.000 2.714 394 N HA -0.152 4.589 4.740 0.002 0.000 0.252 394 N C -0.328 175.236 175.510 0.089 0.000 1.014 394 N CA 0.784 53.863 53.050 0.048 0.000 0.735 394 N CB -1.502 37.007 38.487 0.035 0.000 0.924 394 N HN 0.467 nan 8.380 nan 0.000 0.540 395 T N 0.204 114.816 114.554 0.098 0.000 2.918 395 T HA 0.563 4.914 4.350 0.002 0.000 0.286 395 T C -0.604 174.192 174.700 0.161 0.000 1.026 395 T CA -0.745 61.442 62.100 0.146 0.000 1.031 395 T CB 1.111 70.048 68.868 0.115 0.000 1.046 395 T HN 0.212 nan 8.240 nan 0.000 0.479 396 L N 5.481 126.839 121.223 0.226 0.000 2.281 396 L HA 0.601 4.942 4.340 0.002 0.000 0.285 396 L C -1.005 175.935 176.870 0.117 0.000 1.074 396 L CA -0.001 54.934 54.840 0.158 0.000 0.817 396 L CB 0.634 42.719 42.059 0.043 0.000 1.168 396 L HN 0.371 nan 8.230 nan 0.000 0.434 397 V N 5.340 125.326 119.914 0.121 0.000 2.409 397 V HA 0.512 4.633 4.120 0.002 0.000 0.291 397 V C -0.298 175.921 176.094 0.207 0.000 1.020 397 V CA -0.672 61.719 62.300 0.152 0.000 0.848 397 V CB 1.419 33.309 31.823 0.112 0.000 0.990 397 V HN 0.787 nan 8.190 nan 0.000 0.430 398 E N 4.990 125.259 120.200 0.115 0.000 2.238 398 E HA 0.827 5.178 4.350 0.002 0.000 0.267 398 E C -0.792 175.722 176.600 -0.144 0.000 0.887 398 E CA -0.846 55.589 56.400 0.058 0.000 0.769 398 E CB 2.512 32.269 29.700 0.094 0.000 1.187 398 E HN 0.744 nan 8.360 nan 0.000 0.416 399 M N 0.224 119.656 119.600 -0.279 0.000 2.575 399 M HA 0.772 5.253 4.480 0.002 0.000 0.284 399 M C -1.883 174.396 176.300 -0.036 0.000 1.253 399 M CA -0.705 54.287 55.300 -0.512 0.000 0.861 399 M CB 1.401 33.165 32.600 -1.394 0.000 1.733 399 M HN 0.596 nan 8.290 nan 0.000 0.462 400 W N 0.505 121.684 121.300 -0.201 0.000 3.213 400 W HA 0.838 5.500 4.660 0.003 0.000 0.318 400 W C -1.873 174.701 176.519 0.093 0.000 1.248 400 W CA -0.421 56.890 57.345 -0.056 0.000 1.187 400 W CB 0.851 30.299 29.460 -0.020 0.000 1.403 400 W HN 1.185 nan 8.180 nan 0.000 0.556 401 Q N 1.623 121.538 119.800 0.190 0.000 2.738 401 Q HA 0.796 5.137 4.340 0.002 0.000 0.301 401 Q C -1.370 174.515 176.000 -0.191 0.000 0.901 401 Q CA -1.168 54.650 55.803 0.025 0.000 0.756 401 Q CB 1.470 30.184 28.738 -0.040 0.000 1.463 401 Q HN 0.943 nan 8.270 nan 0.000 0.432 402 A N 0.948 123.410 122.820 -0.597 0.000 2.274 402 A HA 0.629 4.950 4.320 0.002 0.000 0.297 402 A C -0.279 177.194 177.584 -0.185 0.000 1.191 402 A CA -0.102 51.507 52.037 -0.714 0.000 0.889 402 A CB 0.106 18.520 19.000 -0.977 0.000 1.294 402 A HN 0.836 nan 8.150 nan 0.000 0.506 403 N N -1.143 117.458 118.700 -0.165 0.000 2.364 403 N HA 0.377 5.118 4.740 0.002 0.000 0.264 403 N C 0.814 176.160 175.510 -0.273 0.000 1.263 403 N CA 0.198 53.088 53.050 -0.267 0.000 0.959 403 N CB 0.323 38.717 38.487 -0.155 0.000 1.204 403 N HN 0.644 nan 8.380 nan 0.000 0.550 404 A N -1.096 121.536 122.820 -0.315 0.000 2.076 404 A HA 0.019 4.340 4.320 0.002 0.000 0.220 404 A C 1.714 179.235 177.584 -0.105 0.000 1.160 404 A CA 1.681 53.584 52.037 -0.223 0.000 0.653 404 A CB -1.374 17.497 19.000 -0.214 0.000 0.801 404 A HN 0.836 nan 8.150 nan 0.000 0.455 405 G N -2.655 106.111 108.800 -0.057 0.000 3.126 405 G HA2 0.393 4.354 3.960 0.002 0.000 0.224 405 G HA3 0.393 4.354 3.960 0.002 0.000 0.224 405 G C 1.055 176.073 174.900 0.196 0.000 1.142 405 G CA 0.473 45.605 45.100 0.053 0.000 0.759 405 G HN 1.579 nan 8.290 nan 0.000 0.550 406 G N -0.362 108.510 108.800 0.119 0.000 2.157 406 G HA2 -0.247 3.714 3.960 0.002 0.000 0.239 406 G HA3 -0.247 3.714 3.960 0.002 0.000 0.239 406 G C 0.337 175.296 174.900 0.099 0.000 0.982 406 G CA 0.237 45.462 45.100 0.208 0.000 0.650 406 G HN 0.695 nan 8.290 nan 0.000 0.527 407 R N 0.056 120.590 120.500 0.056 0.000 2.312 407 R HA 0.674 5.015 4.340 0.002 0.000 0.311 407 R C -0.494 175.760 176.300 -0.077 0.000 1.004 407 R CA -0.724 55.412 56.100 0.060 0.000 0.902 407 R CB 0.204 30.551 30.300 0.079 0.000 1.073 407 R HN 0.162 nan 8.270 nan 0.000 0.457 408 Y N 2.251 122.535 120.300 -0.025 0.000 2.352 408 Y HA 0.351 4.902 4.550 0.001 0.000 0.326 408 Y C 0.792 176.706 175.900 0.024 0.000 1.166 408 Y CA -0.481 57.617 58.100 -0.002 0.000 1.182 408 Y CB 1.319 39.763 38.460 -0.027 0.000 1.216 408 Y HN 0.396 nan 8.280 nan 0.000 0.474 409 R N 3.747 124.346 120.500 0.165 0.000 3.266 409 R HA 0.108 4.449 4.340 0.002 0.000 0.224 409 R C -1.300 175.064 176.300 0.108 0.000 1.525 409 R CA 0.109 56.242 56.100 0.055 0.000 1.364 409 R CB -0.577 29.660 30.300 -0.105 0.000 1.276 409 R HN 0.669 nan 8.270 nan 0.000 0.660 410 H N 1.975 121.072 119.070 0.045 0.000 2.947 410 H HA 0.115 4.673 4.556 0.002 0.000 0.354 410 H C 0.015 175.346 175.328 0.005 0.000 1.085 410 H CA -0.567 55.484 56.048 0.005 0.000 1.253 410 H CB 1.441 31.184 29.762 -0.031 0.000 1.757 410 H HN 0.344 nan 8.280 nan 0.000 0.523 411 K N 2.648 123.021 120.400 -0.045 0.000 2.059 411 K HA -0.208 4.113 4.320 0.002 0.000 0.212 411 K C 1.224 177.954 176.600 0.216 0.000 1.050 411 K CA 2.190 58.510 56.287 0.054 0.000 0.927 411 K CB -0.077 32.387 32.500 -0.060 0.000 0.714 411 K HN 0.527 nan 8.250 nan 0.000 0.447 412 N N 0.829 119.812 118.700 0.473 0.000 2.520 412 N HA -0.107 4.634 4.740 0.002 0.000 0.185 412 N C -0.117 175.445 175.510 0.086 0.000 1.068 412 N CA 0.181 53.344 53.050 0.190 0.000 0.911 412 N CB -0.018 38.488 38.487 0.031 0.000 0.961 412 N HN 0.189 nan 8.380 nan 0.000 0.446 413 D N 0.796 121.276 120.400 0.133 0.000 2.380 413 D HA 0.099 4.740 4.640 0.002 0.000 0.230 413 D C 0.000 176.371 176.300 0.118 0.000 1.154 413 D CA -0.345 53.714 54.000 0.097 0.000 0.859 413 D CB 0.479 41.350 40.800 0.118 0.000 1.045 413 D HN -0.074 nan 8.370 nan 0.000 0.495 414 R N 3.492 124.061 120.500 0.115 0.000 2.633 414 R HA 0.075 4.416 4.340 0.002 0.000 0.348 414 R C -0.075 176.316 176.300 0.152 0.000 1.100 414 R CA -0.721 55.444 56.100 0.107 0.000 1.068 414 R CB -1.172 29.175 30.300 0.079 0.000 1.351 414 R HN 0.422 nan 8.270 nan 0.000 0.575 415 Y N 2.440 122.763 120.300 0.040 0.000 2.578 415 Y HA -0.068 4.483 4.550 0.002 0.000 0.339 415 Y C 1.695 177.623 175.900 0.046 0.000 1.231 415 Y CA -0.586 57.541 58.100 0.046 0.000 1.461 415 Y CB 0.856 39.349 38.460 0.055 0.000 1.323 415 Y HN 0.136 nan 8.280 nan 0.000 0.590 416 L N 3.167 124.143 121.223 -0.412 0.000 2.465 416 L HA 0.257 4.598 4.340 0.002 0.000 0.224 416 L C 0.724 177.318 176.870 -0.461 0.000 1.145 416 L CA 0.793 55.417 54.840 -0.359 0.000 0.834 416 L CB -0.974 40.983 42.059 -0.171 0.000 0.944 416 L HN 0.652 nan 8.230 nan 0.000 0.451 417 A N 2.583 124.899 122.820 -0.841 0.000 2.488 417 A HA 0.454 4.775 4.320 0.002 0.000 0.249 417 A C -2.117 175.347 177.584 -0.199 0.000 1.083 417 A CA -1.103 50.677 52.037 -0.429 0.000 0.768 417 A CB -0.557 18.236 19.000 -0.344 0.000 1.017 417 A HN 0.273 nan 8.150 nan 0.000 0.496 418 P HA 0.222 nan 4.420 nan 0.000 0.272 418 P C -0.321 176.961 177.300 -0.031 0.000 1.230 418 P CA -0.185 62.880 63.100 -0.058 0.000 0.788 418 P CB 0.565 32.239 31.700 -0.043 0.000 0.949 419 L N 1.282 122.500 121.223 -0.008 0.000 2.452 419 L HA 0.166 4.507 4.340 0.002 0.000 0.267 419 L C 1.039 177.915 176.870 0.010 0.000 1.188 419 L CA 0.169 55.012 54.840 0.005 0.000 0.821 419 L CB 0.007 42.075 42.059 0.016 0.000 1.102 419 L HN 0.378 nan 8.230 nan 0.000 0.470 420 D N 3.186 123.597 120.400 0.019 0.000 2.392 420 D HA 0.195 4.836 4.640 0.002 0.000 0.228 420 D C -1.591 174.761 176.300 0.088 0.000 1.074 420 D CA -2.181 51.843 54.000 0.040 0.000 0.838 420 D CB 1.624 42.434 40.800 0.016 0.000 1.067 420 D HN 0.159 nan 8.370 nan 0.000 0.511 421 P HA -0.151 nan 4.420 nan 0.000 0.218 421 P C 0.018 177.508 177.300 0.317 0.000 1.146 421 P CA 1.090 64.304 63.100 0.189 0.000 0.820 421 P CB 0.272 32.045 31.700 0.122 0.000 0.778 422 N N -2.062 116.798 118.700 0.267 0.000 2.279 422 N HA 0.188 4.929 4.740 0.002 0.000 0.226 422 N C -0.619 175.139 175.510 0.413 0.000 1.126 422 N CA -0.280 52.977 53.050 0.346 0.000 0.846 422 N CB -0.025 38.579 38.487 0.195 0.000 1.050 422 N HN 0.074 nan 8.380 nan 0.000 0.502 423 F N -0.681 119.268 119.950 -0.002 0.000 2.557 423 F HA 0.555 5.083 4.527 0.002 0.000 0.316 423 F C 0.865 176.149 175.800 -0.861 0.000 1.141 423 F CA -0.935 56.918 58.000 -0.244 0.000 0.922 423 F CB 1.411 40.319 39.000 -0.153 0.000 1.194 423 F HN -0.083 nan 8.300 nan 0.000 0.443 424 G N 1.832 109.846 108.800 -1.310 0.000 2.599 424 G HA2 0.367 4.328 3.960 0.002 0.000 0.210 424 G HA3 0.367 4.328 3.960 0.002 0.000 0.210 424 G C 0.996 175.360 174.900 -0.893 0.000 1.177 424 G CA 0.292 44.696 45.100 -1.159 0.000 0.835 424 G HN 1.765 nan 8.290 nan 0.000 0.575 425 G N -1.345 106.724 108.800 -1.219 0.000 2.131 425 G HA2 -0.076 3.885 3.960 0.002 0.000 0.201 425 G HA3 -0.076 3.885 3.960 0.002 0.000 0.201 425 G C -0.144 174.611 174.900 -0.243 0.000 1.000 425 G CA 0.067 44.717 45.100 -0.750 0.000 0.680 425 G HN 0.969 nan 8.290 nan 0.000 0.514 426 V N -0.346 119.438 119.914 -0.218 0.000 2.680 426 V HA 0.979 5.100 4.120 0.002 0.000 0.309 426 V C 0.657 176.726 176.094 -0.041 0.000 1.052 426 V CA 0.039 62.305 62.300 -0.056 0.000 0.908 426 V CB 1.883 33.691 31.823 -0.025 0.000 1.001 426 V HN 1.174 nan 8.190 nan 0.000 0.431 427 G N 3.107 111.888 108.800 -0.032 0.000 2.692 427 G HA2 0.835 4.796 3.960 0.002 0.000 0.291 427 G HA3 0.835 4.796 3.960 0.002 0.000 0.291 427 G C -1.432 173.582 174.900 0.190 0.000 1.423 427 G CA -0.943 44.204 45.100 0.079 0.000 0.843 427 G HN 0.919 nan 8.290 nan 0.000 0.486 428 R N -1.669 119.127 120.500 0.492 0.000 2.643 428 R HA 0.775 5.116 4.340 0.002 0.000 0.269 428 R C -1.721 174.824 176.300 0.408 0.000 1.037 428 R CA -0.860 55.528 56.100 0.479 0.000 0.894 428 R CB 1.470 31.976 30.300 0.344 0.000 1.238 428 R HN 1.049 nan 8.270 nan 0.000 0.459 429 C N 2.729 122.139 119.300 0.184 0.000 3.090 429 C HA 0.578 5.039 4.460 0.002 0.000 0.347 429 C C -1.534 173.330 174.990 -0.210 0.000 1.147 429 C CA -0.741 58.163 59.018 -0.189 0.000 1.305 429 C CB 1.622 29.101 27.740 -0.435 0.000 1.692 429 C HN 0.932 nan 8.230 nan 0.000 0.506 430 L N 5.673 126.641 121.223 -0.425 0.000 2.282 430 L HA 0.651 4.992 4.340 0.002 0.000 0.288 430 L C 0.964 177.762 176.870 -0.119 0.000 1.033 430 L CA 0.544 55.237 54.840 -0.245 0.000 0.807 430 L CB 1.732 43.544 42.059 -0.412 0.000 1.209 430 L HN 0.958 nan 8.230 nan 0.000 0.423 431 T N 0.588 115.143 114.554 0.002 0.000 2.903 431 T HA 0.215 4.566 4.350 0.002 0.000 0.314 431 T C 0.144 174.856 174.700 0.020 0.000 1.078 431 T CA -0.332 61.800 62.100 0.052 0.000 1.114 431 T CB 0.394 69.318 68.868 0.094 0.000 0.987 431 T HN 0.733 nan 8.240 nan 0.000 0.548 432 D N 1.050 121.476 120.400 0.043 0.000 2.478 432 D HA 0.242 4.883 4.640 0.002 0.000 0.274 432 D C 1.457 177.786 176.300 0.048 0.000 1.234 432 D CA -0.690 53.334 54.000 0.041 0.000 1.069 432 D CB -0.166 40.670 40.800 0.061 0.000 1.113 432 D HN 0.394 nan 8.370 nan 0.000 0.571 433 S N -1.153 114.578 115.700 0.051 0.000 2.387 433 S HA -0.152 4.319 4.470 0.002 0.000 0.230 433 S C 1.062 175.688 174.600 0.043 0.000 1.035 433 S CA 1.278 59.504 58.200 0.044 0.000 1.014 433 S CB -0.340 62.888 63.200 0.046 0.000 0.836 433 S HN 0.496 nan 8.310 nan 0.000 0.466 434 D N -0.157 120.290 120.400 0.079 0.000 2.328 434 D HA 0.200 4.841 4.640 0.002 0.000 0.221 434 D C 1.259 177.446 176.300 -0.190 0.000 1.072 434 D CA 0.543 54.565 54.000 0.037 0.000 0.850 434 D CB 0.319 41.290 40.800 0.284 0.000 0.922 434 D HN 0.493 nan 8.370 nan 0.000 0.516 435 G N 0.960 109.700 108.800 -0.100 0.000 2.143 435 G HA2 -0.298 3.663 3.960 0.002 0.000 0.248 435 G HA3 -0.298 3.663 3.960 0.002 0.000 0.248 435 G C -0.090 174.709 174.900 -0.168 0.000 0.991 435 G CA -0.047 44.974 45.100 -0.133 0.000 0.689 435 G HN 0.288 nan 8.290 nan 0.000 0.522 436 Y N -0.124 120.199 120.300 0.039 0.000 2.320 436 Y HA 0.617 5.168 4.550 0.001 0.000 0.324 436 Y C 0.605 176.524 175.900 0.032 0.000 1.190 436 Y CA -0.441 57.659 58.100 0.000 0.000 1.215 436 Y CB 0.858 39.282 38.460 -0.061 0.000 1.221 436 Y HN 0.446 nan 8.280 nan 0.000 0.486 437 Y N -0.914 119.467 120.300 0.136 0.000 2.609 437 Y HA 0.842 5.393 4.550 0.001 0.000 0.342 437 Y C -0.993 174.895 175.900 -0.019 0.000 1.058 437 Y CA -1.477 56.613 58.100 -0.016 0.000 1.055 437 Y CB 1.851 40.297 38.460 -0.023 0.000 1.292 437 Y HN 0.508 nan 8.280 nan 0.000 0.476 438 S N 1.342 116.941 115.700 -0.168 0.000 2.542 438 S HA 0.776 5.247 4.470 0.002 0.000 0.276 438 S C -2.038 172.447 174.600 -0.192 0.000 1.148 438 S CA -0.727 57.397 58.200 -0.126 0.000 0.886 438 S CB 0.918 64.081 63.200 -0.062 0.000 1.109 438 S HN 0.650 nan 8.310 nan 0.000 0.458 439 F N 1.107 121.264 119.950 0.344 0.000 2.576 439 F HA 0.718 5.246 4.527 0.001 0.000 0.313 439 F C 0.269 176.192 175.800 0.204 0.000 1.078 439 F CA -0.717 57.456 58.000 0.287 0.000 0.921 439 F CB 2.160 41.324 39.000 0.273 0.000 1.232 439 F HN 0.753 nan 8.300 nan 0.000 0.459 440 R N 1.426 122.129 120.500 0.339 0.000 2.534 440 R HA 0.750 5.091 4.340 0.002 0.000 0.301 440 R C -1.137 175.291 176.300 0.213 0.000 0.961 440 R CA 0.027 56.256 56.100 0.215 0.000 0.871 440 R CB 2.031 32.402 30.300 0.119 0.000 1.170 440 R HN 0.906 nan 8.270 nan 0.000 0.446 441 T N 3.015 117.688 114.554 0.200 0.000 2.649 441 T HA 0.465 4.816 4.350 0.002 0.000 0.305 441 T C -1.380 173.382 174.700 0.103 0.000 1.409 441 T CA -0.600 61.622 62.100 0.204 0.000 1.021 441 T CB 0.729 69.734 68.868 0.229 0.000 1.726 441 T HN 0.575 nan 8.240 nan 0.000 0.475 442 I N -0.109 120.465 120.570 0.006 0.000 2.603 442 I HA 0.691 4.862 4.170 0.002 0.000 0.300 442 I C -0.296 175.714 176.117 -0.177 0.000 1.017 442 I CA -1.106 60.104 61.300 -0.150 0.000 1.098 442 I CB 1.653 39.444 38.000 -0.349 0.000 1.279 442 I HN 0.520 nan 8.210 nan 0.000 0.437 443 K N 5.515 125.784 120.400 -0.219 0.000 2.383 443 K HA 0.355 4.676 4.320 0.002 0.000 0.286 443 K C -2.268 174.131 176.600 -0.334 0.000 1.051 443 K CA -1.470 54.601 56.287 -0.360 0.000 0.974 443 K CB 0.533 32.723 32.500 -0.517 0.000 0.968 443 K HN 0.454 nan 8.250 nan 0.000 0.475 444 P HA 0.070 nan 4.420 nan 0.000 0.272 444 P C -0.327 176.855 177.300 -0.197 0.000 1.230 444 P CA -0.344 62.617 63.100 -0.232 0.000 0.788 444 P CB 0.849 32.425 31.700 -0.206 0.000 0.949 445 G N 1.005 109.741 108.800 -0.106 0.000 2.434 445 G HA2 0.591 4.552 3.960 0.002 0.000 0.330 445 G HA3 0.591 4.552 3.960 0.002 0.000 0.330 445 G C -2.721 172.241 174.900 0.104 0.000 1.155 445 G CA -1.659 43.433 45.100 -0.014 0.000 0.917 445 G HN 0.301 nan 8.290 nan 0.000 0.493 446 P HA 0.323 nan 4.420 nan 0.000 0.273 446 P C -1.333 176.172 177.300 0.341 0.000 1.250 446 P CA -0.102 63.100 63.100 0.170 0.000 0.793 446 P CB 0.418 32.228 31.700 0.183 0.000 1.011 447 Y N -3.501 116.931 120.300 0.220 0.000 2.552 447 Y HA 0.645 5.196 4.550 0.002 0.000 0.337 447 Y C -3.071 172.639 175.900 -0.316 0.000 1.094 447 Y CA -3.163 54.871 58.100 -0.110 0.000 1.028 447 Y CB 0.591 38.939 38.460 -0.187 0.000 1.321 447 Y HN 0.186 nan 8.280 nan 0.000 0.456 448 P HA 0.215 nan 4.420 nan 0.000 0.276 448 P C -1.111 176.090 177.300 -0.165 0.000 1.244 448 P CA 0.191 62.668 63.100 -1.038 0.000 0.801 448 P CB 1.371 32.165 31.700 -1.510 0.000 1.006 449 W N 0.025 121.080 121.300 -0.409 0.000 3.248 449 W HA 0.386 5.047 4.660 0.001 0.000 0.311 449 W C -1.216 175.215 176.519 -0.145 0.000 1.258 449 W CA -1.083 56.165 57.345 -0.162 0.000 1.191 449 W CB 0.437 29.872 29.460 -0.042 0.000 1.389 449 W HN 0.218 nan 8.180 nan 0.000 0.561 450 R N 2.869 123.324 120.500 -0.076 0.000 2.612 450 R HA 0.114 4.455 4.340 0.002 0.000 0.273 450 R C -0.103 175.983 176.300 -0.357 0.000 1.376 450 R CA 0.181 56.157 56.100 -0.207 0.000 1.171 450 R CB 0.139 30.401 30.300 -0.063 0.000 1.151 450 R HN 0.514 nan 8.270 nan 0.000 0.560 451 N N 0.773 119.065 118.700 -0.681 0.000 2.833 451 N HA 0.160 4.901 4.740 0.002 0.000 0.168 451 N C 0.530 175.798 175.510 -0.404 0.000 1.383 451 N CA 0.255 52.884 53.050 -0.701 0.000 1.103 451 N CB 0.190 37.818 38.487 -1.432 0.000 1.235 451 N HN 0.353 nan 8.380 nan 0.000 0.437 452 G N -0.330 108.230 108.800 -0.401 0.000 2.588 452 G HA2 0.310 4.271 3.960 0.002 0.000 0.281 452 G HA3 0.310 4.271 3.960 0.002 0.000 0.281 452 G C -1.811 172.961 174.900 -0.212 0.000 1.236 452 G CA -0.719 44.248 45.100 -0.221 0.000 0.969 452 G HN 0.344 nan 8.290 nan 0.000 0.504 453 P HA -0.016 nan 4.420 nan 0.000 0.225 453 P C 0.446 177.702 177.300 -0.075 0.000 1.148 453 P CA 1.062 64.108 63.100 -0.091 0.000 0.779 453 P CB 0.344 32.015 31.700 -0.048 0.000 0.780 454 N N -0.435 118.226 118.700 -0.065 0.000 2.636 454 N HA 0.061 4.802 4.740 0.002 0.000 0.287 454 N C -1.463 174.100 175.510 0.088 0.000 1.817 454 N CA -0.189 52.890 53.050 0.048 0.000 0.842 454 N CB -0.166 38.406 38.487 0.142 0.000 1.353 454 N HN -0.273 nan 8.380 nan 0.000 0.500 455 D N 0.317 120.618 120.400 -0.164 0.000 2.210 455 D HA 0.334 4.975 4.640 0.002 0.000 0.249 455 D C -0.573 175.648 176.300 -0.132 0.000 1.078 455 D CA 0.308 54.218 54.000 -0.149 0.000 0.875 455 D CB 0.705 41.187 40.800 -0.529 0.000 1.175 455 D HN 0.228 nan 8.370 nan 0.000 0.440 456 W N 1.805 123.187 121.300 0.137 0.000 2.781 456 W HA 0.304 4.965 4.660 0.002 0.000 0.333 456 W C 0.203 176.774 176.519 0.087 0.000 1.047 456 W CA -0.893 56.535 57.345 0.139 0.000 1.236 456 W CB 1.086 30.561 29.460 0.024 0.000 1.394 456 W HN -0.117 nan 8.180 nan 0.000 0.466 457 R N 3.147 123.661 120.500 0.023 0.000 2.491 457 R HA 0.299 4.640 4.340 0.002 0.000 0.283 457 R C -2.226 174.042 176.300 -0.053 0.000 1.072 457 R CA -2.257 53.688 56.100 -0.257 0.000 1.048 457 R CB -0.167 29.640 30.300 -0.821 0.000 0.983 457 R HN 0.118 nan 8.270 nan 0.000 0.450 458 P HA 0.080 nan 4.420 nan 0.000 0.274 458 P C -0.691 176.757 177.300 0.247 0.000 1.237 458 P CA -0.406 62.762 63.100 0.113 0.000 0.793 458 P CB 0.486 32.227 31.700 0.069 0.000 0.977 459 A N 2.682 125.607 122.820 0.176 0.000 2.546 459 A HA 0.318 4.639 4.320 0.002 0.000 0.243 459 A C 0.437 178.174 177.584 0.256 0.000 1.063 459 A CA 0.553 52.661 52.037 0.118 0.000 0.757 459 A CB -0.777 18.233 19.000 0.017 0.000 0.991 459 A HN 0.808 nan 8.150 nan 0.000 0.503 460 H N -0.268 118.832 119.070 0.050 0.000 3.017 460 H HA 0.648 5.205 4.556 0.002 0.000 0.346 460 H C -1.823 173.357 175.328 -0.247 0.000 1.286 460 H CA -1.188 54.709 56.048 -0.251 0.000 1.120 460 H CB 0.997 30.377 29.762 -0.637 0.000 1.860 460 H HN 0.457 nan 8.280 nan 0.000 0.542 461 I N 2.324 122.679 120.570 -0.358 0.000 2.436 461 I HA 0.190 4.361 4.170 0.002 0.000 0.289 461 I C -0.100 175.791 176.117 -0.377 0.000 1.010 461 I CA -0.701 60.426 61.300 -0.289 0.000 1.098 461 I CB 1.739 39.680 38.000 -0.098 0.000 1.266 461 I HN 0.434 nan 8.210 nan 0.000 0.434 462 H N 5.845 124.606 119.070 -0.514 0.000 2.610 462 H HA 0.358 4.916 4.556 0.002 0.000 0.336 462 H C -1.164 173.754 175.328 -0.682 0.000 1.087 462 H CA 0.241 55.776 56.048 -0.855 0.000 1.405 462 H CB 1.295 29.772 29.762 -2.142 0.000 1.460 462 H HN 0.300 nan 8.280 nan 0.000 0.538 463 F N 0.085 119.796 119.950 -0.398 0.000 2.551 463 F HA 0.432 4.961 4.527 0.003 0.000 0.316 463 F C 0.510 176.328 175.800 0.031 0.000 1.089 463 F CA -0.641 57.275 58.000 -0.140 0.000 0.915 463 F CB 2.438 41.406 39.000 -0.054 0.000 1.186 463 F HN 0.562 nan 8.300 nan 0.000 0.456 464 G N 3.551 112.515 108.800 0.273 0.000 2.683 464 G HA2 0.677 4.638 3.960 0.002 0.000 0.299 464 G HA3 0.677 4.638 3.960 0.002 0.000 0.299 464 G C -1.785 173.236 174.900 0.202 0.000 1.432 464 G CA -0.451 44.806 45.100 0.261 0.000 0.978 464 G HN 0.365 nan 8.290 nan 0.000 0.513 465 I N 1.700 122.377 120.570 0.177 0.000 2.465 465 I HA 0.302 4.473 4.170 0.002 0.000 0.291 465 I C 1.281 177.474 176.117 0.126 0.000 1.014 465 I CA -0.643 60.745 61.300 0.146 0.000 1.093 465 I CB 2.137 40.215 38.000 0.130 0.000 1.267 465 I HN 0.538 nan 8.210 nan 0.000 0.431 466 S N 3.777 119.561 115.700 0.141 0.000 2.336 466 S HA 0.401 4.872 4.470 0.002 0.000 0.216 466 S C 1.170 175.834 174.600 0.105 0.000 1.032 466 S CA 0.433 58.732 58.200 0.165 0.000 0.973 466 S CB -0.810 62.580 63.200 0.316 0.000 0.888 466 S HN 1.429 nan 8.310 nan 0.000 0.455 467 G N 1.984 110.847 108.800 0.105 0.000 2.750 467 G HA2 -0.144 3.817 3.960 0.002 0.000 0.228 467 G HA3 -0.144 3.817 3.960 0.002 0.000 0.228 467 G C -2.126 172.808 174.900 0.056 0.000 1.367 467 G CA -0.243 44.898 45.100 0.068 0.000 0.871 467 G HN 0.382 nan 8.290 nan 0.000 0.560 468 P HA 0.133 nan 4.420 nan 0.000 0.226 468 P C 0.827 178.129 177.300 0.003 0.000 1.153 468 P CA 1.907 65.050 63.100 0.072 0.000 0.777 468 P CB 0.051 31.871 31.700 0.200 0.000 0.794 469 S N -1.555 114.065 115.700 -0.132 0.000 2.643 469 S HA 0.334 4.805 4.470 0.002 0.000 0.270 469 S C 0.876 175.372 174.600 -0.174 0.000 1.166 469 S CA -0.712 57.384 58.200 -0.172 0.000 0.815 469 S CB 0.198 63.219 63.200 -0.298 0.000 1.139 469 S HN -0.018 nan 8.310 nan 0.000 0.472 470 I N -1.121 119.377 120.570 -0.120 0.000 2.614 470 I HA 0.180 4.351 4.170 0.002 0.000 0.258 470 I C 2.104 178.145 176.117 -0.127 0.000 1.189 470 I CA 1.274 62.526 61.300 -0.081 0.000 1.462 470 I CB -0.647 37.331 38.000 -0.037 0.000 1.092 470 I HN 0.673 nan 8.210 nan 0.000 0.442 471 A N 1.906 124.582 122.820 -0.240 0.000 1.968 471 A HA -0.136 4.185 4.320 0.002 0.000 0.217 471 A C 2.440 179.857 177.584 -0.279 0.000 1.169 471 A CA 2.083 53.957 52.037 -0.271 0.000 0.638 471 A CB -1.163 17.625 19.000 -0.353 0.000 0.812 471 A HN 0.640 nan 8.150 nan 0.000 0.446 472 T N -2.174 112.161 114.554 -0.366 0.000 3.067 472 T HA 0.102 4.453 4.350 0.002 0.000 0.257 472 T C 0.881 175.540 174.700 -0.069 0.000 1.105 472 T CA 0.574 62.548 62.100 -0.210 0.000 1.104 472 T CB -0.391 68.345 68.868 -0.219 0.000 0.925 472 T HN 0.363 nan 8.240 nan 0.000 0.498 473 K N 1.564 121.932 120.400 -0.054 0.000 2.489 473 K HA 0.351 4.672 4.320 0.002 0.000 0.278 473 K C -0.817 175.803 176.600 0.033 0.000 1.000 473 K CA -0.356 55.940 56.287 0.015 0.000 1.012 473 K CB 0.097 32.616 32.500 0.032 0.000 0.903 473 K HN 0.341 nan 8.250 nan 0.000 0.485 474 L N 4.799 126.066 121.223 0.074 0.000 2.472 474 L HA 0.557 4.898 4.340 0.002 0.000 0.260 474 L C -1.612 175.339 176.870 0.135 0.000 0.963 474 L CA -0.542 54.355 54.840 0.095 0.000 0.829 474 L CB 1.726 43.850 42.059 0.109 0.000 1.348 474 L HN 0.788 nan 8.230 nan 0.000 0.408 475 I N 3.242 123.896 120.570 0.141 0.000 2.406 475 I HA 0.573 4.744 4.170 0.002 0.000 0.290 475 I C -0.215 175.993 176.117 0.151 0.000 0.999 475 I CA -0.250 61.158 61.300 0.180 0.000 1.124 475 I CB 2.006 40.140 38.000 0.223 0.000 1.289 475 I HN 0.660 nan 8.210 nan 0.000 0.441 476 T N 4.727 119.363 114.554 0.137 0.000 2.654 476 T HA 0.487 4.838 4.350 0.002 0.000 0.289 476 T C -1.602 173.059 174.700 -0.066 0.000 1.062 476 T CA -0.461 61.678 62.100 0.066 0.000 1.041 476 T CB 1.976 70.907 68.868 0.106 0.000 1.417 476 T HN 0.594 nan 8.240 nan 0.000 0.510 477 Q N 1.196 120.859 119.800 -0.228 0.000 2.347 477 Q HA 0.576 4.918 4.340 0.002 0.000 0.271 477 Q C -1.291 174.223 176.000 -0.810 0.000 1.064 477 Q CA -0.678 54.778 55.803 -0.580 0.000 0.800 477 Q CB 2.944 31.201 28.738 -0.803 0.000 1.304 477 Q HN 0.615 nan 8.270 nan 0.000 0.438 478 L N 2.100 122.744 121.223 -0.966 0.000 2.325 478 L HA 0.591 4.932 4.340 0.002 0.000 0.279 478 L C -1.646 174.521 176.870 -1.171 0.000 1.054 478 L CA -0.516 53.573 54.840 -1.252 0.000 0.804 478 L CB 0.707 41.840 42.059 -1.542 0.000 1.200 478 L HN 0.625 nan 8.230 nan 0.000 0.436 479 Y N 2.631 122.562 120.300 -0.615 0.000 2.602 479 Y HA 0.523 5.074 4.550 0.002 0.000 0.342 479 Y C -0.797 174.755 175.900 -0.579 0.000 1.029 479 Y CA -0.614 57.237 58.100 -0.415 0.000 1.080 479 Y CB 1.710 40.050 38.460 -0.201 0.000 1.284 479 Y HN 0.362 nan 8.280 nan 0.000 0.485 480 F N 0.448 120.380 119.950 -0.029 0.000 2.436 480 F HA 0.276 4.804 4.527 0.001 0.000 0.340 480 F C 0.442 176.250 175.800 0.013 0.000 1.113 480 F CA -1.096 56.831 58.000 -0.121 0.000 1.022 480 F CB 1.248 40.081 39.000 -0.277 0.000 1.128 480 F HN 0.443 nan 8.300 nan 0.000 0.466 481 E N 1.961 122.312 120.200 0.251 0.000 2.765 481 E HA 0.114 4.465 4.350 0.002 0.000 0.256 481 E C 1.214 177.926 176.600 0.186 0.000 0.935 481 E CA 1.166 57.698 56.400 0.219 0.000 0.954 481 E CB 0.118 29.990 29.700 0.285 0.000 0.908 481 E HN 0.946 nan 8.360 nan 0.000 0.500 482 G N 4.077 112.944 108.800 0.112 0.000 2.189 482 G HA2 -0.314 3.647 3.960 0.002 0.000 0.267 482 G HA3 -0.314 3.647 3.960 0.002 0.000 0.267 482 G C 0.072 175.005 174.900 0.055 0.000 0.975 482 G CA 0.275 45.419 45.100 0.074 0.000 0.644 482 G HN 0.745 nan 8.290 nan 0.000 0.537 483 D N 1.114 121.556 120.400 0.069 0.000 2.434 483 D HA 0.236 4.877 4.640 0.002 0.000 0.252 483 D C 0.114 176.415 176.300 0.001 0.000 1.185 483 D CA -1.174 52.850 54.000 0.040 0.000 0.886 483 D CB 1.236 42.081 40.800 0.076 0.000 1.148 483 D HN 0.225 nan 8.370 nan 0.000 0.483 484 P HA -0.087 nan 4.420 nan 0.000 0.223 484 P C 1.729 179.004 177.300 -0.042 0.000 1.151 484 P CA 0.526 63.608 63.100 -0.031 0.000 0.787 484 P CB 0.377 32.055 31.700 -0.036 0.000 0.788 485 L N -0.996 120.204 121.223 -0.039 0.000 2.291 485 L HA -0.074 4.267 4.340 0.002 0.000 0.214 485 L C 2.626 179.453 176.870 -0.072 0.000 1.120 485 L CA 0.668 55.487 54.840 -0.036 0.000 0.799 485 L CB -0.693 41.364 42.059 -0.003 0.000 0.925 485 L HN -0.134 nan 8.230 nan 0.000 0.446 486 I N 0.573 121.077 120.570 -0.109 0.000 2.113 486 I HA -0.262 3.909 4.170 0.002 0.000 0.242 486 I C -0.341 175.661 176.117 -0.192 0.000 1.064 486 I CA 1.686 62.856 61.300 -0.215 0.000 1.320 486 I CB -1.447 36.423 38.000 -0.216 0.000 1.028 486 I HN 0.262 nan 8.210 nan 0.000 0.406 487 P HA -0.089 nan 4.420 nan 0.000 0.226 487 P C 1.494 178.749 177.300 -0.075 0.000 1.153 487 P CA 1.391 64.433 63.100 -0.096 0.000 0.777 487 P CB -0.039 31.620 31.700 -0.067 0.000 0.794 488 M N -2.145 117.419 119.600 -0.060 0.000 2.509 488 M HA 0.065 4.546 4.480 0.002 0.000 0.250 488 M C 0.703 176.995 176.300 -0.012 0.000 1.132 488 M CA -0.005 55.279 55.300 -0.027 0.000 1.080 488 M CB -0.142 32.455 32.600 -0.005 0.000 1.408 488 M HN -0.086 nan 8.290 nan 0.000 0.484 489 C N 2.616 121.886 119.300 -0.050 0.000 2.499 489 C HA 0.220 4.681 4.460 0.002 0.000 0.386 489 C C -1.146 173.825 174.990 -0.031 0.000 1.293 489 C CA -1.488 57.515 59.018 -0.025 0.000 1.884 489 C CB 0.516 28.190 27.740 -0.109 0.000 2.509 489 C HN 0.243 nan 8.230 nan 0.000 0.566 490 P HA -0.084 nan 4.420 nan 0.000 0.218 490 P C 1.353 178.635 177.300 -0.030 0.000 1.148 490 P CA 1.580 64.710 63.100 0.049 0.000 0.822 490 P CB 0.079 31.857 31.700 0.130 0.000 0.784 491 I N -1.583 118.895 120.570 -0.153 0.000 2.286 491 I HA -0.161 4.010 4.170 0.002 0.000 0.245 491 I C 2.113 178.130 176.117 -0.167 0.000 1.104 491 I CA 1.051 62.177 61.300 -0.290 0.000 1.397 491 I CB -0.591 37.099 38.000 -0.516 0.000 1.072 491 I HN -0.184 nan 8.210 nan 0.000 0.417 492 V N 1.083 120.874 119.914 -0.205 0.000 2.295 492 V HA -0.274 3.847 4.120 0.002 0.000 0.246 492 V C 2.237 178.241 176.094 -0.151 0.000 1.049 492 V CA 1.774 63.930 62.300 -0.240 0.000 1.024 492 V CB -0.671 30.905 31.823 -0.410 0.000 0.648 492 V HN 0.385 nan 8.190 nan 0.000 0.447 493 K N 0.885 121.217 120.400 -0.113 0.000 2.519 493 K HA -0.105 4.216 4.320 0.002 0.000 0.196 493 K C 2.214 178.794 176.600 -0.034 0.000 1.041 493 K CA 1.292 57.538 56.287 -0.069 0.000 0.954 493 K CB -0.277 32.196 32.500 -0.045 0.000 0.774 493 K HN 0.679 nan 8.250 nan 0.000 0.480 494 S N 0.916 116.606 115.700 -0.017 0.000 2.419 494 S HA -0.097 4.374 4.470 0.002 0.000 0.233 494 S C 0.959 175.556 174.600 -0.004 0.000 1.016 494 S CA 0.496 58.715 58.200 0.032 0.000 0.974 494 S CB -0.429 62.821 63.200 0.082 0.000 0.786 494 S HN 0.164 nan 8.310 nan 0.000 0.492 495 I N 2.040 122.575 120.570 -0.057 0.000 2.322 495 I HA 0.292 4.463 4.170 0.002 0.000 0.292 495 I C 1.442 177.491 176.117 -0.113 0.000 1.060 495 I CA -0.249 60.983 61.300 -0.113 0.000 1.309 495 I CB 1.110 38.996 38.000 -0.190 0.000 1.415 495 I HN 0.222 nan 8.210 nan 0.000 0.492 496 A N 5.384 128.150 122.820 -0.091 0.000 1.930 496 A HA -0.148 4.173 4.320 0.002 0.000 0.217 496 A C 1.135 178.665 177.584 -0.090 0.000 1.175 496 A CA 0.959 52.958 52.037 -0.064 0.000 0.627 496 A CB -0.400 18.587 19.000 -0.023 0.000 0.815 496 A HN 0.809 nan 8.150 nan 0.000 0.443 497 N N 0.224 118.831 118.700 -0.155 0.000 2.414 497 N HA 0.239 4.980 4.740 0.002 0.000 0.256 497 N C -1.811 173.566 175.510 -0.222 0.000 1.029 497 N CA -1.862 51.089 53.050 -0.165 0.000 0.948 497 N CB 1.516 39.906 38.487 -0.162 0.000 1.102 497 N HN -0.013 nan 8.380 nan 0.000 0.496 498 P HA -0.175 nan 4.420 nan 0.000 0.219 498 P C 0.319 177.549 177.300 -0.117 0.000 1.146 498 P CA 1.341 64.374 63.100 -0.112 0.000 0.808 498 P CB 0.330 31.994 31.700 -0.060 0.000 0.779 499 E N -0.154 119.988 120.200 -0.098 0.000 2.150 499 E HA -0.063 4.289 4.350 0.002 0.000 0.193 499 E C 2.245 178.749 176.600 -0.159 0.000 0.985 499 E CA 1.009 57.397 56.400 -0.020 0.000 0.814 499 E CB -0.442 29.354 29.700 0.159 0.000 0.752 499 E HN 0.188 nan 8.360 nan 0.000 0.466 500 A N 0.560 123.011 122.820 -0.615 0.000 1.930 500 A HA -0.120 4.202 4.320 0.002 0.000 0.217 500 A C 2.413 179.742 177.584 -0.424 0.000 1.175 500 A CA 0.910 52.318 52.037 -1.050 0.000 0.627 500 A CB -0.500 17.487 19.000 -1.689 0.000 0.815 500 A HN 0.119 nan 8.150 nan 0.000 0.443 501 V N 0.255 119.990 119.914 -0.298 0.000 2.332 501 V HA -0.290 3.831 4.120 0.002 0.000 0.248 501 V C 2.681 178.733 176.094 -0.069 0.000 1.055 501 V CA 2.052 64.253 62.300 -0.166 0.000 1.038 501 V CB -0.798 30.928 31.823 -0.161 0.000 0.651 501 V HN 0.552 nan 8.190 nan 0.000 0.450 502 Q N -0.328 119.443 119.800 -0.049 0.000 2.181 502 Q HA -0.272 4.069 4.340 0.002 0.000 0.205 502 Q C 2.232 178.268 176.000 0.061 0.000 0.980 502 Q CA 1.564 57.375 55.803 0.014 0.000 0.862 502 Q CB -0.382 28.371 28.738 0.025 0.000 0.905 502 Q HN 0.687 nan 8.270 nan 0.000 0.429 503 Q N -0.186 119.652 119.800 0.063 0.000 2.291 503 Q HA -0.035 4.306 4.340 0.002 0.000 0.206 503 Q C 1.615 177.728 176.000 0.189 0.000 0.976 503 Q CA 0.529 56.397 55.803 0.109 0.000 0.875 503 Q CB 0.169 28.988 28.738 0.134 0.000 0.927 503 Q HN 0.362 nan 8.270 nan 0.000 0.450 504 L N 0.226 121.555 121.223 0.177 0.000 2.607 504 L HA 0.205 4.546 4.340 0.002 0.000 0.228 504 L C 0.283 177.230 176.870 0.129 0.000 1.123 504 L CA -0.110 54.869 54.840 0.231 0.000 0.890 504 L CB 0.389 42.563 42.059 0.192 0.000 1.103 504 L HN 0.098 nan 8.230 nan 0.000 0.468 505 I N 0.909 121.561 120.570 0.136 0.000 2.304 505 I HA 0.254 4.425 4.170 0.002 0.000 0.291 505 I C 0.633 176.805 176.117 0.091 0.000 1.018 505 I CA -0.332 61.005 61.300 0.062 0.000 1.260 505 I CB 1.363 39.406 38.000 0.070 0.000 1.390 505 I HN -0.042 nan 8.210 nan 0.000 0.475 506 A N 7.623 130.404 122.820 -0.065 0.000 2.401 506 A HA 0.434 4.756 4.320 0.002 0.000 0.259 506 A C -0.085 177.659 177.584 0.267 0.000 1.103 506 A CA -0.504 51.592 52.037 0.099 0.000 0.789 506 A CB 0.342 19.222 19.000 -0.199 0.000 1.035 506 A HN 0.532 nan 8.150 nan 0.000 0.491 507 K N 1.358 121.928 120.400 0.284 0.000 2.118 507 K HA 0.344 4.665 4.320 0.002 0.000 0.267 507 K C -0.339 176.354 176.600 0.154 0.000 0.991 507 K CA -0.853 55.573 56.287 0.232 0.000 0.916 507 K CB 1.455 34.029 32.500 0.123 0.000 1.041 507 K HN 0.615 nan 8.250 nan 0.000 0.455 508 L N 1.965 123.171 121.223 -0.028 0.000 2.490 508 L HA 0.019 4.360 4.340 0.002 0.000 0.274 508 L C -0.141 176.581 176.870 -0.246 0.000 1.201 508 L CA 0.743 55.292 54.840 -0.484 0.000 0.869 508 L CB 0.156 42.031 42.059 -0.306 0.000 1.123 508 L HN 0.500 nan 8.230 nan 0.000 0.484 509 D N 4.843 125.075 120.400 -0.280 0.000 2.412 509 D HA 0.173 4.814 4.640 0.002 0.000 0.276 509 D C 0.812 177.051 176.300 -0.101 0.000 1.196 509 D CA -0.372 53.560 54.000 -0.113 0.000 0.905 509 D CB 0.631 41.403 40.800 -0.047 0.000 1.081 509 D HN 0.517 nan 8.370 nan 0.000 0.502 510 M N 1.133 120.680 119.600 -0.089 0.000 2.267 510 M HA -0.119 4.362 4.480 0.002 0.000 0.263 510 M C 1.221 177.495 176.300 -0.042 0.000 1.063 510 M CA 0.854 56.115 55.300 -0.064 0.000 1.090 510 M CB -0.654 31.916 32.600 -0.050 0.000 1.392 510 M HN 0.399 nan 8.290 nan 0.000 0.422 511 N N 0.432 119.109 118.700 -0.037 0.000 2.244 511 N HA -0.135 4.606 4.740 0.002 0.000 0.183 511 N C 1.152 176.645 175.510 -0.029 0.000 1.016 511 N CA 1.020 54.053 53.050 -0.029 0.000 0.866 511 N CB -0.342 38.130 38.487 -0.025 0.000 0.980 511 N HN 0.373 nan 8.380 nan 0.000 0.430 512 N N 0.378 119.061 118.700 -0.029 0.000 2.280 512 N HA 0.150 4.891 4.740 0.002 0.000 0.192 512 N C -0.351 175.152 175.510 -0.010 0.000 1.109 512 N CA -0.168 52.869 53.050 -0.023 0.000 0.855 512 N CB 0.310 38.786 38.487 -0.017 0.000 0.974 512 N HN 0.150 nan 8.380 nan 0.000 0.482 513 A N 0.140 122.951 122.820 -0.016 0.000 2.332 513 A HA 0.402 4.723 4.320 0.002 0.000 0.258 513 A C -0.161 177.422 177.584 -0.002 0.000 1.087 513 A CA -0.360 51.673 52.037 -0.006 0.000 0.802 513 A CB 0.216 19.205 19.000 -0.019 0.000 1.042 513 A HN 0.211 nan 8.150 nan 0.000 0.489 514 N N 1.806 120.510 118.700 0.008 0.000 2.485 514 N HA 0.384 5.125 4.740 0.002 0.000 0.243 514 N C -2.833 172.680 175.510 0.004 0.000 0.987 514 N CA -1.494 51.560 53.050 0.008 0.000 0.940 514 N CB 0.839 39.336 38.487 0.016 0.000 1.122 514 N HN 0.276 nan 8.380 nan 0.000 0.509 515 P HA -0.041 nan 4.420 nan 0.000 0.263 515 P C 0.425 177.726 177.300 0.001 0.000 1.175 515 P CA 0.264 63.363 63.100 -0.002 0.000 0.761 515 P CB 0.374 32.072 31.700 -0.003 0.000 0.794 516 M N -0.572 119.028 119.600 -0.000 0.000 2.762 516 M HA -0.247 4.234 4.480 0.002 0.000 0.190 516 M C 0.234 176.536 176.300 0.003 0.000 0.586 516 M CA 1.317 56.618 55.300 0.001 0.000 0.620 516 M CB -2.123 30.477 32.600 0.001 0.000 2.269 516 M HN 0.499 nan 8.290 nan 0.000 0.563 517 D N -0.438 119.966 120.400 0.006 0.000 3.001 517 D HA 0.287 4.928 4.640 0.002 0.000 0.183 517 D C 0.062 176.371 176.300 0.014 0.000 1.502 517 D CA 1.584 55.590 54.000 0.010 0.000 1.490 517 D CB 0.756 41.564 40.800 0.013 0.000 1.274 517 D HN 0.582 nan 8.370 nan 0.000 0.269 518 C N 0.769 120.080 119.300 0.020 0.000 3.173 518 C HA 0.805 5.266 4.460 0.002 0.000 0.310 518 C C 0.105 175.114 174.990 0.031 0.000 1.306 518 C CA -1.232 57.805 59.018 0.031 0.000 1.426 518 C CB 0.426 28.195 27.740 0.048 0.000 1.800 518 C HN 0.351 nan 8.230 nan 0.000 0.470 519 L N 1.645 122.894 121.223 0.043 0.000 2.567 519 L HA 0.816 5.157 4.340 0.002 0.000 0.238 519 L C 0.687 177.594 176.870 0.062 0.000 1.168 519 L CA -0.055 54.800 54.840 0.024 0.000 0.817 519 L CB 0.873 42.941 42.059 0.017 0.000 1.409 519 L HN 1.100 nan 8.230 nan 0.000 0.502 520 A N -0.366 122.455 122.820 0.002 0.000 2.549 520 A HA 0.732 5.053 4.320 0.002 0.000 0.297 520 A C -1.953 175.577 177.584 -0.090 0.000 1.061 520 A CA -0.346 51.728 52.037 0.061 0.000 0.690 520 A CB 1.197 20.219 19.000 0.037 0.000 1.287 520 A HN 0.456 nan 8.150 nan 0.000 0.402 521 Y N -0.121 120.273 120.300 0.158 0.000 2.499 521 Y HA 0.730 5.281 4.550 0.001 0.000 0.347 521 Y C 0.218 176.207 175.900 0.148 0.000 0.987 521 Y CA -0.500 57.701 58.100 0.168 0.000 1.044 521 Y CB 2.295 40.895 38.460 0.234 0.000 1.245 521 Y HN 0.798 nan 8.280 nan 0.000 0.461 522 R N 2.325 122.985 120.500 0.267 0.000 2.387 522 R HA 0.601 4.942 4.340 0.002 0.000 0.314 522 R C -2.313 174.161 176.300 0.290 0.000 0.958 522 R CA -0.499 55.725 56.100 0.207 0.000 0.846 522 R CB 0.589 30.960 30.300 0.118 0.000 1.147 522 R HN 0.537 nan 8.270 nan 0.000 0.447 523 F N 4.238 124.240 119.950 0.087 0.000 2.828 523 F HA 0.407 4.934 4.527 0.001 0.000 0.355 523 F C -1.364 174.494 175.800 0.096 0.000 1.200 523 F CA -1.062 56.961 58.000 0.039 0.000 1.062 523 F CB 1.211 40.176 39.000 -0.058 0.000 1.351 523 F HN 0.566 nan 8.300 nan 0.000 0.504 524 D N 6.111 126.303 120.400 -0.345 0.000 2.225 524 D HA 0.509 5.150 4.640 0.002 0.000 0.249 524 D C -0.237 175.716 176.300 -0.578 0.000 1.052 524 D CA 0.206 54.031 54.000 -0.291 0.000 0.909 524 D CB 2.197 42.911 40.800 -0.142 0.000 1.186 524 D HN 0.408 nan 8.370 nan 0.000 0.431 525 I N 0.959 121.315 120.570 -0.357 0.000 2.465 525 I HA 0.281 4.452 4.170 0.002 0.000 0.291 525 I C -0.620 175.411 176.117 -0.143 0.000 1.014 525 I CA -0.980 60.123 61.300 -0.328 0.000 1.093 525 I CB 2.157 39.997 38.000 -0.267 0.000 1.267 525 I HN -0.091 nan 8.210 nan 0.000 0.431 526 V N 6.755 126.608 119.914 -0.102 0.000 2.409 526 V HA 0.463 4.584 4.120 0.002 0.000 0.291 526 V C 0.091 176.187 176.094 0.003 0.000 1.020 526 V CA -0.543 61.731 62.300 -0.044 0.000 0.848 526 V CB 1.503 33.297 31.823 -0.047 0.000 0.990 526 V HN 0.498 nan 8.190 nan 0.000 0.430 527 L N 3.699 124.935 121.223 0.021 0.000 2.387 527 L HA 0.602 4.943 4.340 0.002 0.000 0.266 527 L C 0.744 177.654 176.870 0.067 0.000 1.059 527 L CA -0.983 53.889 54.840 0.055 0.000 0.801 527 L CB 1.107 43.202 42.059 0.061 0.000 1.223 527 L HN 0.550 nan 8.230 nan 0.000 0.456 528 R N 0.324 120.881 120.500 0.094 0.000 2.638 528 R HA 0.073 4.414 4.340 0.002 0.000 0.268 528 R C 0.282 176.704 176.300 0.203 0.000 1.006 528 R CA 0.026 56.204 56.100 0.130 0.000 1.088 528 R CB 0.073 30.474 30.300 0.170 0.000 0.950 528 R HN 0.800 nan 8.270 nan 0.000 0.419 529 G N 1.812 110.658 108.800 0.076 0.000 2.365 529 G HA2 -0.011 3.950 3.960 0.002 0.000 0.249 529 G HA3 -0.011 3.950 3.960 0.002 0.000 0.249 529 G C -0.584 174.497 174.900 0.301 0.000 1.288 529 G CA -0.308 44.831 45.100 0.064 0.000 0.887 529 G HN 0.564 nan 8.290 nan 0.000 0.524 530 Q N 1.240 121.227 119.800 0.311 0.000 2.293 530 Q HA 0.586 4.927 4.340 0.002 0.000 0.261 530 Q C 0.134 176.045 176.000 -0.148 0.000 0.960 530 Q CA -0.913 54.805 55.803 -0.142 0.000 0.882 530 Q CB 1.034 29.701 28.738 -0.118 0.000 1.275 530 Q HN 0.776 nan 8.270 nan 0.000 0.445 531 R N 0.093 120.411 120.500 -0.303 0.000 2.799 531 R HA 0.749 5.090 4.340 0.002 0.000 0.270 531 R C -1.224 174.886 176.300 -0.316 0.000 1.010 531 R CA -0.894 55.012 56.100 -0.323 0.000 0.916 531 R CB 0.685 30.818 30.300 -0.278 0.000 1.228 531 R HN 0.415 nan 8.270 nan 0.000 0.469 532 K N 0.454 120.688 120.400 -0.277 0.000 2.126 532 K HA 0.301 4.622 4.320 0.002 0.000 0.257 532 K C 0.292 176.721 176.600 -0.285 0.000 1.007 532 K CA -0.011 56.137 56.287 -0.233 0.000 0.928 532 K CB 0.237 32.632 32.500 -0.175 0.000 1.013 532 K HN 0.781 nan 8.250 nan 0.000 0.473 533 T N -0.336 114.086 114.554 -0.220 0.000 2.898 533 T HA 0.480 4.831 4.350 0.002 0.000 0.301 533 T C 0.019 174.622 174.700 -0.161 0.000 1.049 533 T CA 0.156 62.134 62.100 -0.203 0.000 1.095 533 T CB 0.100 68.908 68.868 -0.101 0.000 0.976 533 T HN 1.109 nan 8.240 nan 0.000 0.539 534 H N -0.939 118.094 119.070 -0.062 0.000 3.038 534 H HA 0.427 4.984 4.556 0.001 0.000 0.362 534 H C -0.376 174.957 175.328 0.008 0.000 1.167 534 H CA -2.640 53.319 56.048 -0.148 0.000 1.197 534 H CB -0.332 29.355 29.762 -0.125 0.000 1.840 534 H HN 0.582 nan 8.280 nan 0.000 0.540 535 F N -0.659 119.374 119.950 0.138 0.000 3.056 535 F HA -0.271 4.257 4.527 0.002 0.000 0.266 535 F C 0.592 176.432 175.800 0.067 0.000 0.957 535 F CA 1.290 59.325 58.000 0.057 0.000 0.894 535 F CB -1.588 37.404 39.000 -0.013 0.000 0.832 535 F HN 0.680 nan 8.300 nan 0.000 0.745 536 E N 0.000 120.297 120.200 0.161 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.470 56.400 0.117 0.000 0.976 536 E CB 0.000 29.743 29.700 0.072 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440