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 3pcf_1_O DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.300 177.300 0.001 0.000 1.155 301 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 301 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 302 A N -0.107 122.713 122.820 -0.001 0.000 2.386 302 A HA 0.585 4.906 4.320 0.001 0.000 0.246 302 A C 0.371 177.960 177.584 0.008 0.000 1.089 302 A CA 0.896 52.935 52.037 0.004 0.000 0.790 302 A CB -0.358 18.644 19.000 0.003 0.000 1.042 302 A HN 1.063 nan 8.150 nan 0.000 0.497 303 Q N -0.019 119.789 119.800 0.013 0.000 2.397 303 Q HA 0.512 4.852 4.340 0.001 0.000 0.275 303 Q C -0.888 175.123 176.000 0.018 0.000 1.090 303 Q CA -0.166 55.644 55.803 0.011 0.000 0.809 303 Q CB 1.276 30.016 28.738 0.003 0.000 1.362 303 Q HN 0.887 nan 8.270 nan 0.000 0.431 304 D N 0.775 121.184 120.400 0.015 0.000 2.551 304 D HA 0.148 4.789 4.640 0.001 0.000 0.223 304 D C 0.203 176.500 176.300 -0.004 0.000 1.144 304 D CA 0.216 54.227 54.000 0.019 0.000 1.025 304 D CB -0.034 40.777 40.800 0.018 0.000 1.085 304 D HN 0.617 nan 8.370 nan 0.000 0.506 305 N N 0.153 118.845 118.700 -0.013 0.000 2.187 305 N HA 0.134 4.875 4.740 0.001 0.000 0.212 305 N C -0.605 174.850 175.510 -0.092 0.000 1.152 305 N CA -0.541 52.481 53.050 -0.047 0.000 0.872 305 N CB 0.938 39.401 38.487 -0.040 0.000 1.025 305 N HN -0.024 nan 8.380 nan 0.000 0.514 306 S N -0.271 115.370 115.700 -0.098 0.000 2.627 306 S HA 0.620 5.091 4.470 0.001 0.000 0.283 306 S C -1.072 173.374 174.600 -0.257 0.000 1.127 306 S CA -0.884 57.172 58.200 -0.240 0.000 0.863 306 S CB 1.992 64.987 63.200 -0.342 0.000 1.121 306 S HN 0.041 nan 8.310 nan 0.000 0.479 307 R N 0.723 120.965 120.500 -0.429 0.000 2.686 307 R HA 0.527 4.868 4.340 0.001 0.000 0.283 307 R C -1.814 174.161 176.300 -0.541 0.000 0.978 307 R CA -0.452 55.475 56.100 -0.288 0.000 0.897 307 R CB 1.113 31.309 30.300 -0.174 0.000 1.192 307 R HN 0.541 nan 8.270 nan 0.000 0.457 308 F N 0.745 120.711 119.950 0.027 0.000 2.458 308 F HA 0.316 4.844 4.527 0.001 0.000 0.336 308 F C 0.732 176.555 175.800 0.038 0.000 1.114 308 F CA -1.041 56.985 58.000 0.043 0.000 0.987 308 F CB 1.519 40.541 39.000 0.035 0.000 1.130 308 F HN 0.024 nan 8.300 nan 0.000 0.458 309 V N 5.005 125.018 119.914 0.165 0.000 2.644 309 V HA -0.109 4.012 4.120 0.001 0.000 0.305 309 V C 0.667 176.822 176.094 0.101 0.000 1.053 309 V CA -0.251 62.103 62.300 0.089 0.000 1.186 309 V CB -0.372 31.451 31.823 0.001 0.000 0.895 309 V HN 0.344 nan 8.190 nan 0.000 0.490 310 I N 5.226 125.844 120.570 0.079 0.000 2.845 310 I HA 0.033 4.204 4.170 0.001 0.000 0.296 310 I C 1.118 177.279 176.117 0.074 0.000 1.216 310 I CA 0.432 61.778 61.300 0.076 0.000 1.438 310 I CB -0.431 37.606 38.000 0.061 0.000 1.342 310 I HN 0.629 nan 8.210 nan 0.000 0.577 311 R N 3.521 124.077 120.500 0.093 0.000 2.543 311 R HA 0.059 4.400 4.340 0.001 0.000 0.277 311 R C -0.121 176.267 176.300 0.147 0.000 1.074 311 R CA -0.467 55.716 56.100 0.139 0.000 1.076 311 R CB 0.440 30.822 30.300 0.136 0.000 0.993 311 R HN 0.461 nan 8.270 nan 0.000 0.459 312 D N 2.355 122.868 120.400 0.187 0.000 2.441 312 D HA 0.068 4.709 4.640 0.001 0.000 0.221 312 D C 0.387 176.868 176.300 0.303 0.000 1.156 312 D CA -0.171 53.932 54.000 0.171 0.000 0.896 312 D CB 0.610 41.455 40.800 0.076 0.000 1.028 312 D HN 0.347 nan 8.370 nan 0.000 0.509 313 R N 2.387 123.025 120.500 0.230 0.000 2.339 313 R HA 0.085 4.426 4.340 0.001 0.000 0.199 313 R C 0.901 177.314 176.300 0.189 0.000 1.018 313 R CA 0.256 56.487 56.100 0.220 0.000 1.036 313 R CB 0.286 30.669 30.300 0.140 0.000 0.899 313 R HN 0.316 nan 8.270 nan 0.000 0.473 314 N N -0.716 118.099 118.700 0.191 0.000 2.282 314 N HA -0.074 4.667 4.740 0.001 0.000 0.185 314 N C 0.741 176.368 175.510 0.195 0.000 1.099 314 N CA 0.289 53.434 53.050 0.157 0.000 0.878 314 N CB 0.254 38.817 38.487 0.127 0.000 0.993 314 N HN 0.374 nan 8.380 nan 0.000 0.481 315 W N 1.874 123.171 121.300 -0.005 0.000 2.488 315 W HA -0.000 4.659 4.660 -0.001 0.000 0.304 315 W C 0.452 176.906 176.519 -0.107 0.000 1.175 315 W CA 0.752 58.045 57.345 -0.087 0.000 1.365 315 W CB -0.187 29.176 29.460 -0.162 0.000 1.131 315 W HN -0.005 nan 8.180 nan 0.000 0.520 316 H N 1.395 120.541 119.070 0.126 0.000 2.757 316 H HA 0.077 4.634 4.556 0.002 0.000 0.370 316 H C -1.762 173.561 175.328 -0.008 0.000 1.172 316 H CA -0.736 55.329 56.048 0.028 0.000 1.426 316 H CB -0.154 29.666 29.762 0.096 0.000 1.438 316 H HN -0.090 nan 8.280 nan 0.000 0.612 317 P HA 0.023 nan 4.420 nan 0.000 0.272 317 P C 0.082 177.441 177.300 0.098 0.000 1.223 317 P CA -0.353 62.790 63.100 0.071 0.000 0.784 317 P CB 1.093 32.838 31.700 0.074 0.000 0.923 318 K N 1.068 121.512 120.400 0.073 0.000 2.102 318 K HA 0.344 4.665 4.320 0.001 0.000 0.244 318 K C 1.500 178.138 176.600 0.065 0.000 1.021 318 K CA -0.445 55.883 56.287 0.068 0.000 0.913 318 K CB 0.247 32.779 32.500 0.053 0.000 1.062 318 K HN 0.432 nan 8.250 nan 0.000 0.485 319 A N 1.033 123.883 122.820 0.050 0.000 1.855 319 A HA -0.096 4.225 4.320 0.001 0.000 0.215 319 A C 0.799 178.402 177.584 0.031 0.000 1.191 319 A CA 1.029 53.089 52.037 0.038 0.000 0.613 319 A CB -0.276 18.738 19.000 0.023 0.000 0.829 319 A HN 0.439 nan 8.150 nan 0.000 0.442 320 L N 1.920 123.159 121.223 0.027 0.000 2.268 320 L HA 0.452 4.793 4.340 0.001 0.000 0.289 320 L C -0.023 176.869 176.870 0.037 0.000 1.064 320 L CA 0.703 55.556 54.840 0.020 0.000 0.824 320 L CB 0.637 42.704 42.059 0.013 0.000 1.202 320 L HN 0.230 nan 8.230 nan 0.000 0.433 321 T N 2.668 117.255 114.554 0.055 0.000 3.327 321 T HA 0.419 4.770 4.350 0.001 0.000 0.373 321 T C -1.859 172.895 174.700 0.091 0.000 1.589 321 T CA -1.597 60.553 62.100 0.082 0.000 1.497 321 T CB 0.770 69.711 68.868 0.122 0.000 1.032 321 T HN 0.419 nan 8.240 nan 0.000 0.640 322 P HA -0.173 nan 4.420 nan 0.000 0.219 322 P C 1.086 178.423 177.300 0.062 0.000 1.151 322 P CA 1.213 64.338 63.100 0.041 0.000 0.850 322 P CB 0.139 31.852 31.700 0.021 0.000 0.784 323 D N -2.522 117.927 120.400 0.082 0.000 2.218 323 D HA -0.146 4.495 4.640 0.001 0.000 0.204 323 D C 0.605 177.001 176.300 0.160 0.000 0.976 323 D CA 0.883 54.933 54.000 0.084 0.000 0.853 323 D CB -0.564 40.274 40.800 0.062 0.000 0.939 323 D HN 0.219 nan 8.370 nan 0.000 0.481 324 Y N 2.720 123.053 120.300 0.056 0.000 2.714 324 Y HA 0.143 4.694 4.550 0.002 0.000 0.333 324 Y C 1.096 177.041 175.900 0.075 0.000 1.220 324 Y CA -1.055 57.118 58.100 0.122 0.000 1.513 324 Y CB -0.503 38.047 38.460 0.150 0.000 1.435 324 Y HN -0.206 nan 8.280 nan 0.000 0.489 325 K N 1.044 121.534 120.400 0.150 0.000 2.077 325 K HA -0.234 4.087 4.320 0.001 0.000 0.213 325 K C 1.521 178.062 176.600 -0.097 0.000 1.051 325 K CA 2.439 58.728 56.287 0.004 0.000 0.929 325 K CB -0.246 32.246 32.500 -0.013 0.000 0.715 325 K HN 0.513 nan 8.250 nan 0.000 0.451 326 T N 0.722 115.160 114.554 -0.193 0.000 2.962 326 T HA -0.128 4.222 4.350 0.001 0.000 0.270 326 T C 2.083 176.584 174.700 -0.331 0.000 1.088 326 T CA 1.422 63.369 62.100 -0.254 0.000 1.127 326 T CB -0.310 68.424 68.868 -0.222 0.000 0.883 326 T HN 0.405 nan 8.240 nan 0.000 0.493 327 S N 1.545 116.955 115.700 -0.484 0.000 2.442 327 S HA -0.050 4.421 4.470 0.001 0.000 0.236 327 S C 1.966 176.485 174.600 -0.134 0.000 1.007 327 S CA 0.424 58.448 58.200 -0.294 0.000 0.965 327 S CB -0.899 62.167 63.200 -0.223 0.000 0.773 327 S HN 0.534 nan 8.310 nan 0.000 0.504 328 I N 2.168 122.674 120.570 -0.108 0.000 2.127 328 I HA -0.182 3.989 4.170 0.001 0.000 0.241 328 I C 2.988 179.075 176.117 -0.049 0.000 1.075 328 I CA 1.617 62.882 61.300 -0.057 0.000 1.334 328 I CB -0.584 37.392 38.000 -0.040 0.000 1.040 328 I HN 0.471 nan 8.210 nan 0.000 0.405 329 A N 0.104 122.890 122.820 -0.057 0.000 2.169 329 A HA 0.047 4.368 4.320 0.001 0.000 0.212 329 A C 1.914 179.472 177.584 -0.043 0.000 1.153 329 A CA 0.488 52.499 52.037 -0.043 0.000 0.756 329 A CB -0.246 18.732 19.000 -0.037 0.000 0.813 329 A HN 0.338 nan 8.150 nan 0.000 0.471 330 R N 0.611 121.075 120.500 -0.061 0.000 2.609 330 R HA 0.168 4.509 4.340 0.001 0.000 0.326 330 R C -0.559 175.717 176.300 -0.040 0.000 1.090 330 R CA 0.403 56.472 56.100 -0.052 0.000 1.072 330 R CB 0.243 30.502 30.300 -0.068 0.000 1.330 330 R HN 0.487 nan 8.270 nan 0.000 0.572 331 S N 0.085 115.766 115.700 -0.031 0.000 2.521 331 S HA 0.582 5.053 4.470 0.001 0.000 0.295 331 S C -2.557 172.038 174.600 -0.009 0.000 1.098 331 S CA -1.762 56.429 58.200 -0.016 0.000 0.999 331 S CB 2.159 65.351 63.200 -0.014 0.000 1.034 331 S HN -0.116 nan 8.310 nan 0.000 0.483 332 P HA 0.366 nan 4.420 nan 0.000 0.269 332 P C 0.226 177.527 177.300 0.002 0.000 1.215 332 P CA -0.603 62.498 63.100 0.000 0.000 0.780 332 P CB 0.522 32.225 31.700 0.004 0.000 0.898 333 R N -0.223 120.278 120.500 0.002 0.000 2.308 333 R HA 0.152 4.493 4.340 0.001 0.000 0.202 333 R C 0.412 176.715 176.300 0.006 0.000 0.898 333 R CA 0.363 56.465 56.100 0.003 0.000 1.046 333 R CB 0.243 30.543 30.300 0.001 0.000 1.026 333 R HN 0.558 nan 8.270 nan 0.000 0.512 334 Q N 0.143 119.947 119.800 0.006 0.000 2.214 334 Q HA 0.497 4.838 4.340 0.001 0.000 0.251 334 Q C -0.443 175.563 176.000 0.011 0.000 0.936 334 Q CA -0.510 55.298 55.803 0.008 0.000 0.894 334 Q CB 1.740 30.482 28.738 0.007 0.000 1.252 334 Q HN 0.048 nan 8.270 nan 0.000 0.448 335 A N 1.955 124.783 122.820 0.013 0.000 2.371 335 A HA 0.409 4.730 4.320 0.001 0.000 0.257 335 A C 0.050 177.643 177.584 0.015 0.000 1.089 335 A CA -0.461 51.585 52.037 0.016 0.000 0.794 335 A CB 0.087 19.097 19.000 0.017 0.000 1.029 335 A HN 0.674 nan 8.150 nan 0.000 0.488 336 L N 1.363 122.596 121.223 0.017 0.000 2.483 336 L HA 0.167 4.508 4.340 0.001 0.000 0.276 336 L C -0.180 176.701 176.870 0.017 0.000 1.213 336 L CA -0.403 54.446 54.840 0.016 0.000 0.843 336 L CB 0.169 42.238 42.059 0.018 0.000 1.107 336 L HN 0.375 nan 8.230 nan 0.000 0.487 337 V N 2.092 122.016 119.914 0.016 0.000 2.364 337 V HA 0.155 4.276 4.120 0.001 0.000 0.272 337 V C 0.326 176.431 176.094 0.020 0.000 1.036 337 V CA -0.329 61.982 62.300 0.017 0.000 0.880 337 V CB 1.195 33.026 31.823 0.015 0.000 0.991 337 V HN 0.841 nan 8.190 nan 0.000 0.460 338 S N 6.608 122.322 115.700 0.023 0.000 2.584 338 S HA 0.722 5.193 4.470 0.001 0.000 0.273 338 S C -0.121 174.494 174.600 0.026 0.000 1.311 338 S CA -0.440 57.775 58.200 0.026 0.000 1.034 338 S CB 1.010 64.228 63.200 0.030 0.000 0.939 338 S HN 0.735 nan 8.310 nan 0.000 0.513 339 I N -1.057 119.530 120.570 0.028 0.000 2.865 339 I HA 0.654 4.825 4.170 0.001 0.000 0.302 339 I C -2.723 173.414 176.117 0.034 0.000 1.140 339 I CA -2.695 58.622 61.300 0.028 0.000 1.021 339 I CB 1.507 39.522 38.000 0.024 0.000 1.233 339 I HN 0.358 nan 8.210 nan 0.000 0.427 340 P HA 0.210 nan 4.420 nan 0.000 0.272 340 P C -1.122 176.204 177.300 0.044 0.000 1.223 340 P CA -0.117 63.007 63.100 0.039 0.000 0.784 340 P CB 0.588 32.309 31.700 0.035 0.000 0.923 341 Q N 0.453 120.286 119.800 0.054 0.000 2.314 341 Q HA 0.384 4.725 4.340 0.001 0.000 0.258 341 Q C 0.381 176.415 176.000 0.056 0.000 0.954 341 Q CA -0.054 55.791 55.803 0.069 0.000 0.890 341 Q CB 0.769 29.569 28.738 0.104 0.000 1.210 341 Q HN 0.627 nan 8.270 nan 0.000 0.410 342 S N 1.182 116.915 115.700 0.055 0.000 2.811 342 S HA 0.392 4.863 4.470 0.001 0.000 0.311 342 S C 0.669 175.299 174.600 0.050 0.000 1.152 342 S CA -0.904 57.322 58.200 0.043 0.000 0.864 342 S CB 0.483 63.702 63.200 0.032 0.000 1.226 342 S HN 0.762 nan 8.310 nan 0.000 0.541 343 I N 1.235 121.828 120.570 0.039 0.000 2.335 343 I HA -0.169 4.002 4.170 0.001 0.000 0.251 343 I C 2.070 178.208 176.117 0.034 0.000 1.129 343 I CA 1.661 62.983 61.300 0.038 0.000 1.402 343 I CB -0.402 37.612 38.000 0.025 0.000 1.069 343 I HN 0.736 nan 8.210 nan 0.000 0.424 344 S N 0.666 116.382 115.700 0.027 0.000 2.359 344 S HA -0.238 4.233 4.470 0.001 0.000 0.224 344 S C 1.724 176.335 174.600 0.018 0.000 1.035 344 S CA 1.966 60.178 58.200 0.018 0.000 1.018 344 S CB -0.282 62.928 63.200 0.015 0.000 0.876 344 S HN 0.541 nan 8.310 nan 0.000 0.448 345 E N 0.288 120.505 120.200 0.029 0.000 2.250 345 E HA -0.001 4.350 4.350 0.001 0.000 0.192 345 E C 2.110 178.727 176.600 0.028 0.000 0.986 345 E CA 1.175 57.588 56.400 0.022 0.000 0.849 345 E CB -0.170 29.551 29.700 0.035 0.000 0.797 345 E HN 0.653 nan 8.360 nan 0.000 0.482 346 T N -1.875 112.740 114.554 0.101 0.000 3.144 346 T HA 0.103 4.454 4.350 0.001 0.000 0.249 346 T C 0.718 175.531 174.700 0.189 0.000 1.089 346 T CA 0.190 62.434 62.100 0.240 0.000 0.989 346 T CB -0.306 68.762 68.868 0.333 0.000 0.992 346 T HN 0.117 nan 8.240 nan 0.000 0.540 347 T N -2.189 112.406 114.554 0.068 0.000 2.910 347 T HA 0.827 5.178 4.350 0.001 0.000 0.287 347 T C -0.036 174.655 174.700 -0.014 0.000 1.050 347 T CA -0.473 61.650 62.100 0.039 0.000 1.011 347 T CB 1.938 70.822 68.868 0.027 0.000 1.195 347 T HN 0.558 nan 8.240 nan 0.000 0.540 348 G N 0.294 109.075 108.800 -0.030 0.000 2.441 348 G HA2 0.627 4.588 3.960 0.001 0.000 0.294 348 G HA3 0.627 4.588 3.960 0.001 0.000 0.294 348 G C -3.150 171.681 174.900 -0.115 0.000 1.393 348 G CA -1.043 44.023 45.100 -0.057 0.000 0.796 348 G HN 0.805 nan 8.290 nan 0.000 0.494 349 P HA 0.259 nan 4.420 nan 0.000 0.275 349 P C -1.105 175.842 177.300 -0.589 0.000 1.228 349 P CA -0.418 62.406 63.100 -0.460 0.000 0.786 349 P CB 1.210 32.504 31.700 -0.677 0.000 0.927 350 N N 2.029 120.388 118.700 -0.567 0.000 2.476 350 N HA 0.176 4.917 4.740 0.001 0.000 0.257 350 N C -0.619 174.620 175.510 -0.452 0.000 0.970 350 N CA -0.504 52.323 53.050 -0.372 0.000 0.938 350 N CB 0.271 38.649 38.487 -0.181 0.000 1.144 350 N HN 0.144 nan 8.380 nan 0.000 0.500 351 F N 1.408 121.374 119.950 0.026 0.000 2.664 351 F HA 0.210 4.738 4.527 0.001 0.000 0.301 351 F C 2.042 177.875 175.800 0.056 0.000 1.126 351 F CA -0.285 57.749 58.000 0.057 0.000 1.373 351 F CB 0.057 39.144 39.000 0.145 0.000 1.042 351 F HN 0.403 nan 8.300 nan 0.000 0.535 352 S N -0.726 114.971 115.700 -0.005 0.000 2.402 352 S HA -0.243 4.228 4.470 0.001 0.000 0.233 352 S C 1.239 175.705 174.600 -0.224 0.000 1.030 352 S CA 1.593 59.702 58.200 -0.151 0.000 1.003 352 S CB -0.533 62.426 63.200 -0.402 0.000 0.813 352 S HN 0.607 nan 8.310 nan 0.000 0.477 353 H N -0.619 118.524 119.070 0.122 0.000 2.520 353 H HA 0.365 4.922 4.556 0.002 0.000 0.284 353 H C -0.055 175.273 175.328 0.000 0.000 1.037 353 H CA -0.672 55.415 56.048 0.064 0.000 1.168 353 H CB 0.151 29.930 29.762 0.029 0.000 1.497 353 H HN 0.144 nan 8.280 nan 0.000 0.547 354 L N 1.631 122.853 121.223 -0.002 0.000 2.426 354 L HA 0.244 4.585 4.340 0.001 0.000 0.271 354 L C 0.882 177.481 176.870 -0.452 0.000 1.169 354 L CA 0.016 54.688 54.840 -0.281 0.000 0.836 354 L CB 0.645 42.415 42.059 -0.481 0.000 1.112 354 L HN 0.180 nan 8.230 nan 0.000 0.465 355 G N 4.922 113.530 108.800 -0.319 0.000 2.530 355 G HA2 0.328 4.289 3.960 0.001 0.000 0.313 355 G HA3 0.328 4.289 3.960 0.001 0.000 0.313 355 G C -0.662 174.098 174.900 -0.233 0.000 0.971 355 G CA -0.390 44.605 45.100 -0.175 0.000 1.237 355 G HN 0.431 nan 8.290 nan 0.000 0.446 356 F N 1.800 121.779 119.950 0.049 0.000 2.412 356 F HA 0.438 4.966 4.527 0.002 0.000 0.348 356 F C 1.387 177.211 175.800 0.039 0.000 1.102 356 F CA -0.293 57.736 58.000 0.047 0.000 1.196 356 F CB 1.220 40.248 39.000 0.047 0.000 1.144 356 F HN 0.497 nan 8.300 nan 0.000 0.541 357 G N 0.987 109.916 108.800 0.216 0.000 2.636 357 G HA2 0.332 4.292 3.960 0.001 0.000 0.246 357 G HA3 0.332 4.292 3.960 0.001 0.000 0.246 357 G C 0.813 175.788 174.900 0.125 0.000 1.216 357 G CA -0.126 45.051 45.100 0.129 0.000 0.854 357 G HN 0.922 nan 8.290 nan 0.000 0.572 358 A N -0.016 122.798 122.820 -0.009 0.000 2.015 358 A HA -0.023 4.298 4.320 0.001 0.000 0.219 358 A C 1.522 179.030 177.584 -0.126 0.000 1.163 358 A CA 1.197 53.153 52.037 -0.134 0.000 0.646 358 A CB -0.231 18.545 19.000 -0.372 0.000 0.806 358 A HN 0.638 nan 8.150 nan 0.000 0.448 359 H N -0.777 118.407 119.070 0.190 0.000 2.486 359 H HA 0.143 4.700 4.556 0.001 0.000 0.284 359 H C 0.243 175.661 175.328 0.151 0.000 1.103 359 H CA -0.273 55.846 56.048 0.118 0.000 1.089 359 H CB 0.114 29.908 29.762 0.053 0.000 1.603 359 H HN 0.394 nan 8.280 nan 0.000 0.557 360 D N 0.235 120.859 120.400 0.374 0.000 2.149 360 D HA -0.147 4.494 4.640 0.001 0.000 0.198 360 D C 1.755 178.291 176.300 0.393 0.000 0.990 360 D CA 1.347 55.556 54.000 0.348 0.000 0.839 360 D CB -0.068 40.950 40.800 0.363 0.000 0.948 360 D HN 0.760 nan 8.370 nan 0.000 0.460 361 H N -2.338 116.891 119.070 0.265 0.000 2.551 361 H HA 0.245 4.802 4.556 0.001 0.000 0.271 361 H C -0.214 175.335 175.328 0.368 0.000 0.984 361 H CA -0.297 55.985 56.048 0.390 0.000 1.164 361 H CB 0.306 30.119 29.762 0.085 0.000 1.437 361 H HN -0.204 nan 8.280 nan 0.000 0.550 362 D N 1.117 121.377 120.400 -0.233 0.000 2.477 362 D HA 0.081 4.722 4.640 0.001 0.000 0.239 362 D C 0.512 176.818 176.300 0.008 0.000 1.102 362 D CA -0.543 53.362 54.000 -0.157 0.000 0.901 362 D CB 0.966 41.615 40.800 -0.253 0.000 1.026 362 D HN 0.211 nan 8.370 nan 0.000 0.515 363 L N 3.118 124.391 121.223 0.083 0.000 2.362 363 L HA -0.074 4.267 4.340 0.001 0.000 0.219 363 L C 2.039 179.002 176.870 0.155 0.000 1.134 363 L CA 0.646 55.543 54.840 0.096 0.000 0.807 363 L CB -0.242 41.900 42.059 0.139 0.000 0.927 363 L HN 0.424 nan 8.230 nan 0.000 0.447 364 L N -1.511 119.782 121.223 0.118 0.000 2.179 364 L HA -0.070 4.271 4.340 0.001 0.000 0.208 364 L C 1.930 178.820 176.870 0.033 0.000 1.096 364 L CA 1.601 56.499 54.840 0.097 0.000 0.779 364 L CB -0.220 41.870 42.059 0.051 0.000 0.922 364 L HN 0.192 nan 8.230 nan 0.000 0.443 365 L N -0.897 120.297 121.223 -0.048 0.000 2.672 365 L HA 0.104 4.444 4.340 0.001 0.000 0.236 365 L C 1.502 178.336 176.870 -0.060 0.000 1.092 365 L CA 0.222 54.973 54.840 -0.148 0.000 0.887 365 L CB -0.252 41.501 42.059 -0.509 0.000 1.168 365 L HN 0.356 nan 8.230 nan 0.000 0.502 366 N N 0.243 118.960 118.700 0.029 0.000 2.515 366 N HA -0.117 4.624 4.740 0.001 0.000 0.185 366 N C 0.397 175.977 175.510 0.116 0.000 1.109 366 N CA 0.228 53.333 53.050 0.091 0.000 0.903 366 N CB -0.088 38.470 38.487 0.119 0.000 0.969 366 N HN 0.151 nan 8.380 nan 0.000 0.450 372 L N 1.642 122.889 121.223 0.040 0.000 2.322 372 L HA 0.643 4.983 4.340 0.001 0.000 0.279 372 L C -1.874 175.025 176.870 0.049 0.000 1.036 372 L CA -2.072 52.794 54.840 0.043 0.000 0.807 372 L CB 1.184 43.255 42.059 0.021 0.000 1.226 372 L HN 0.285 nan 8.230 nan 0.000 0.433 373 P HA 0.241 nan 4.420 nan 0.000 0.272 373 P C -0.578 176.697 177.300 -0.041 0.000 1.230 373 P CA -0.090 63.029 63.100 0.032 0.000 0.788 373 P CB 0.533 32.252 31.700 0.032 0.000 0.949 374 I N 0.887 121.410 120.570 -0.078 0.000 2.385 374 I HA 0.623 4.794 4.170 0.001 0.000 0.294 374 I C 0.992 177.018 176.117 -0.151 0.000 0.988 374 I CA 0.524 61.771 61.300 -0.089 0.000 1.265 374 I CB 0.831 38.792 38.000 -0.066 0.000 1.388 374 I HN 0.603 nan 8.210 nan 0.000 0.480 375 G N 4.516 113.240 108.800 -0.127 0.000 2.359 375 G HA2 -0.025 3.936 3.960 0.001 0.000 0.303 375 G HA3 -0.025 3.936 3.960 0.001 0.000 0.303 375 G C -1.361 173.466 174.900 -0.122 0.000 1.293 375 G CA -1.027 43.981 45.100 -0.153 0.000 0.964 375 G HN 0.559 nan 8.290 nan 0.000 0.531 376 E N 0.805 120.927 120.200 -0.131 0.000 2.220 376 E HA 0.312 4.663 4.350 0.001 0.000 0.272 376 E C 0.457 177.016 176.600 -0.068 0.000 1.099 376 E CA -0.053 56.293 56.400 -0.090 0.000 0.907 376 E CB 0.607 30.252 29.700 -0.091 0.000 1.022 376 E HN 0.400 nan 8.360 nan 0.000 0.428 377 R N 3.658 124.141 120.500 -0.029 0.000 2.370 377 R HA 0.252 4.593 4.340 0.001 0.000 0.309 377 R C 0.148 176.478 176.300 0.050 0.000 1.059 377 R CA 0.173 56.276 56.100 0.006 0.000 0.981 377 R CB -0.189 30.118 30.300 0.012 0.000 0.972 377 R HN 0.541 nan 8.270 nan 0.000 0.437 378 I N -0.574 120.047 120.570 0.085 0.000 2.894 378 I HA 0.505 4.676 4.170 0.001 0.000 0.302 378 I C -0.709 175.524 176.117 0.193 0.000 1.188 378 I CA -1.256 60.143 61.300 0.165 0.000 1.014 378 I CB 2.030 40.184 38.000 0.257 0.000 1.242 378 I HN 0.357 nan 8.210 nan 0.000 0.430 379 I N 4.412 125.108 120.570 0.211 0.000 2.359 379 I HA 0.437 4.608 4.170 0.001 0.000 0.294 379 I C -0.603 175.699 176.117 0.308 0.000 0.987 379 I CA -0.985 60.449 61.300 0.222 0.000 1.225 379 I CB 1.967 40.058 38.000 0.152 0.000 1.366 379 I HN 0.317 nan 8.210 nan 0.000 0.466 380 V N 6.268 126.407 119.914 0.376 0.000 2.334 380 V HA 0.760 4.881 4.120 0.001 0.000 0.281 380 V C 0.097 176.447 176.094 0.426 0.000 1.016 380 V CA -0.288 62.294 62.300 0.469 0.000 0.832 380 V CB 1.029 33.192 31.823 0.566 0.000 0.999 380 V HN 0.850 nan 8.190 nan 0.000 0.439 381 A N 3.650 126.595 122.820 0.210 0.000 2.527 381 A HA 1.087 5.408 4.320 0.001 0.000 0.293 381 A C 0.029 177.434 177.584 -0.298 0.000 1.117 381 A CA -0.070 51.876 52.037 -0.151 0.000 0.723 381 A CB 2.245 21.198 19.000 -0.079 0.000 1.313 381 A HN 1.445 nan 8.150 nan 0.000 0.411 382 G N -0.410 107.988 108.800 -0.671 0.000 2.335 382 G HA2 0.521 4.482 3.960 0.001 0.000 0.291 382 G HA3 0.521 4.482 3.960 0.001 0.000 0.291 382 G C -1.557 173.172 174.900 -0.284 0.000 1.261 382 G CA -0.592 44.300 45.100 -0.346 0.000 0.871 382 G HN 0.792 nan 8.290 nan 0.000 0.491 383 R N -0.922 119.503 120.500 -0.125 0.000 2.744 383 R HA 0.664 5.005 4.340 0.001 0.000 0.279 383 R C -1.380 174.884 176.300 -0.059 0.000 0.977 383 R CA -0.612 55.364 56.100 -0.207 0.000 0.906 383 R CB 2.391 32.387 30.300 -0.506 0.000 1.197 383 R HN 0.442 nan 8.270 nan 0.000 0.463 384 V N 4.740 124.631 119.914 -0.038 0.000 2.370 384 V HA 0.409 4.529 4.120 0.001 0.000 0.283 384 V C 0.148 176.209 176.094 -0.054 0.000 1.023 384 V CA -0.594 61.702 62.300 -0.007 0.000 0.857 384 V CB 1.124 32.983 31.823 0.060 0.000 0.985 384 V HN 0.581 nan 8.190 nan 0.000 0.443 385 V N 1.402 121.285 119.914 -0.052 0.000 3.126 385 V HA 0.859 4.979 4.120 0.001 0.000 0.314 385 V C -0.618 175.475 176.094 -0.002 0.000 1.138 385 V CA -0.778 61.500 62.300 -0.037 0.000 1.034 385 V CB 2.261 34.052 31.823 -0.054 0.000 1.075 385 V HN 0.789 nan 8.190 nan 0.000 0.442 386 D N 0.230 120.646 120.400 0.026 0.000 2.487 386 D HA 0.289 4.929 4.640 0.001 0.000 0.262 386 D C 0.694 176.985 176.300 -0.015 0.000 1.130 386 D CA -0.456 53.573 54.000 0.049 0.000 1.038 386 D CB 1.374 42.250 40.800 0.127 0.000 1.142 386 D HN 0.616 nan 8.370 nan 0.000 0.575 387 Q N -1.227 118.515 119.800 -0.096 0.000 2.291 387 Q HA -0.128 4.213 4.340 0.001 0.000 0.206 387 Q C 0.949 176.772 176.000 -0.296 0.000 0.976 387 Q CA 1.166 56.825 55.803 -0.240 0.000 0.875 387 Q CB -0.301 28.235 28.738 -0.336 0.000 0.927 387 Q HN 0.516 nan 8.270 nan 0.000 0.450 388 Y N -0.723 119.565 120.300 -0.019 0.000 2.529 388 Y HA 0.144 4.695 4.550 0.002 0.000 0.290 388 Y C 1.590 177.475 175.900 -0.025 0.000 1.177 388 Y CA 0.576 58.661 58.100 -0.023 0.000 1.305 388 Y CB 0.340 38.786 38.460 -0.023 0.000 1.047 388 Y HN 0.187 nan 8.280 nan 0.000 0.522 389 G N 0.587 109.429 108.800 0.070 0.000 2.141 389 G HA2 -0.313 3.648 3.960 0.001 0.000 0.242 389 G HA3 -0.313 3.648 3.960 0.001 0.000 0.242 389 G C 0.244 175.165 174.900 0.034 0.000 0.982 389 G CA 0.117 45.236 45.100 0.031 0.000 0.662 389 G HN 0.363 nan 8.290 nan 0.000 0.527 390 K N 0.994 121.433 120.400 0.065 0.000 2.205 390 K HA 0.543 4.864 4.320 0.001 0.000 0.279 390 K C -2.370 174.239 176.600 0.015 0.000 1.027 390 K CA -1.977 54.334 56.287 0.041 0.000 0.932 390 K CB 1.386 33.924 32.500 0.063 0.000 1.032 390 K HN 0.018 nan 8.250 nan 0.000 0.466 391 P HA -0.013 nan 4.420 nan 0.000 0.269 391 P C -1.066 176.230 177.300 -0.007 0.000 1.215 391 P CA -0.421 62.651 63.100 -0.046 0.000 0.780 391 P CB 0.719 32.377 31.700 -0.070 0.000 0.898 392 V N 4.624 124.534 119.914 -0.007 0.000 2.284 392 V HA 0.288 4.409 4.120 0.001 0.000 0.274 392 V C -1.877 174.234 176.094 0.028 0.000 1.023 392 V CA -1.668 60.650 62.300 0.030 0.000 0.808 392 V CB 0.985 32.837 31.823 0.050 0.000 1.035 392 V HN 0.582 nan 8.190 nan 0.000 0.445 393 P HA 0.296 nan 4.420 nan 0.000 0.279 393 P C -0.167 177.159 177.300 0.044 0.000 1.252 393 P CA -0.334 62.784 63.100 0.030 0.000 0.811 393 P CB 0.688 32.403 31.700 0.025 0.000 1.035 394 N N -2.399 116.327 118.700 0.043 0.000 2.727 394 N HA -0.147 4.594 4.740 0.001 0.000 0.249 394 N C -0.235 175.330 175.510 0.092 0.000 1.048 394 N CA 0.845 53.927 53.050 0.053 0.000 0.714 394 N CB -1.591 36.918 38.487 0.036 0.000 0.959 394 N HN 0.467 nan 8.380 nan 0.000 0.544 395 T N 0.079 114.693 114.554 0.099 0.000 2.945 395 T HA 0.580 4.931 4.350 0.001 0.000 0.286 395 T C -0.572 174.225 174.700 0.163 0.000 1.025 395 T CA -0.710 61.477 62.100 0.146 0.000 1.039 395 T CB 1.083 70.021 68.868 0.117 0.000 1.068 395 T HN 0.191 nan 8.240 nan 0.000 0.497 396 L N 4.930 126.289 121.223 0.226 0.000 2.265 396 L HA 0.589 4.929 4.340 0.001 0.000 0.288 396 L C -1.047 175.896 176.870 0.123 0.000 1.058 396 L CA -0.109 54.830 54.840 0.164 0.000 0.809 396 L CB 0.675 42.786 42.059 0.086 0.000 1.179 396 L HN 0.360 nan 8.230 nan 0.000 0.429 397 V N 5.135 125.122 119.914 0.121 0.000 2.378 397 V HA 0.493 4.614 4.120 0.001 0.000 0.288 397 V C -0.273 175.963 176.094 0.236 0.000 1.016 397 V CA -0.682 61.718 62.300 0.166 0.000 0.840 397 V CB 1.278 33.161 31.823 0.100 0.000 0.994 397 V HN 0.743 nan 8.190 nan 0.000 0.431 398 E N 5.119 125.404 120.200 0.142 0.000 2.199 398 E HA 0.790 5.141 4.350 0.001 0.000 0.269 398 E C -0.670 175.871 176.600 -0.097 0.000 0.899 398 E CA -0.780 55.666 56.400 0.076 0.000 0.772 398 E CB 2.430 32.191 29.700 0.103 0.000 1.155 398 E HN 0.765 nan 8.360 nan 0.000 0.408 399 M N 0.619 120.035 119.600 -0.308 0.000 2.593 399 M HA 0.802 5.282 4.480 0.001 0.000 0.290 399 M C -1.807 174.438 176.300 -0.092 0.000 1.244 399 M CA -0.655 54.304 55.300 -0.568 0.000 0.857 399 M CB 1.514 33.263 32.600 -1.418 0.000 1.738 399 M HN 0.583 nan 8.290 nan 0.000 0.461 400 W N 0.469 121.610 121.300 -0.266 0.000 3.248 400 W HA 0.791 5.453 4.660 0.002 0.000 0.311 400 W C -1.942 174.592 176.519 0.026 0.000 1.258 400 W CA -0.385 56.893 57.345 -0.112 0.000 1.191 400 W CB 0.648 30.077 29.460 -0.053 0.000 1.389 400 W HN 1.202 nan 8.180 nan 0.000 0.561 401 Q N 1.681 121.555 119.800 0.123 0.000 2.832 401 Q HA 0.803 5.144 4.340 0.001 0.000 0.322 401 Q C -1.400 174.471 176.000 -0.216 0.000 0.842 401 Q CA -1.159 54.625 55.803 -0.031 0.000 0.780 401 Q CB 1.332 30.011 28.738 -0.098 0.000 1.411 401 Q HN 0.992 nan 8.270 nan 0.000 0.490 402 A N 0.811 123.256 122.820 -0.626 0.000 2.239 402 A HA 0.652 4.973 4.320 0.001 0.000 0.303 402 A C -0.330 177.113 177.584 -0.236 0.000 1.114 402 A CA -0.114 51.479 52.037 -0.739 0.000 0.871 402 A CB 0.154 18.512 19.000 -1.070 0.000 1.201 402 A HN 0.802 nan 8.150 nan 0.000 0.506 403 N N -0.821 117.752 118.700 -0.211 0.000 2.418 403 N HA 0.386 5.127 4.740 0.001 0.000 0.283 403 N C 0.941 176.251 175.510 -0.333 0.000 1.267 403 N CA 0.206 53.027 53.050 -0.382 0.000 0.975 403 N CB 0.036 38.385 38.487 -0.230 0.000 1.167 403 N HN 0.642 nan 8.380 nan 0.000 0.581 404 A N -1.144 121.457 122.820 -0.364 0.000 2.032 404 A HA -0.019 4.302 4.320 0.001 0.000 0.221 404 A C 1.765 179.274 177.584 -0.125 0.000 1.165 404 A CA 1.863 53.752 52.037 -0.247 0.000 0.645 404 A CB -1.507 17.355 19.000 -0.231 0.000 0.807 404 A HN 0.832 nan 8.150 nan 0.000 0.453 405 G N -2.521 106.234 108.800 -0.074 0.000 3.189 405 G HA2 0.396 4.357 3.960 0.001 0.000 0.225 405 G HA3 0.396 4.357 3.960 0.001 0.000 0.225 405 G C 1.071 176.077 174.900 0.176 0.000 1.159 405 G CA 0.463 45.584 45.100 0.036 0.000 0.763 405 G HN 1.606 nan 8.290 nan 0.000 0.549 406 G N -0.254 108.606 108.800 0.100 0.000 2.143 406 G HA2 -0.271 3.690 3.960 0.001 0.000 0.248 406 G HA3 -0.271 3.690 3.960 0.001 0.000 0.248 406 G C 0.342 175.309 174.900 0.111 0.000 0.991 406 G CA 0.369 45.581 45.100 0.187 0.000 0.689 406 G HN 0.757 nan 8.290 nan 0.000 0.522 407 R N -0.219 120.309 120.500 0.047 0.000 2.346 407 R HA 0.681 5.022 4.340 0.001 0.000 0.311 407 R C -0.439 175.820 176.300 -0.067 0.000 0.983 407 R CA -0.771 55.370 56.100 0.068 0.000 0.880 407 R CB 0.358 30.699 30.300 0.068 0.000 1.100 407 R HN 0.144 nan 8.270 nan 0.000 0.453 408 Y N 2.152 122.427 120.300 -0.042 0.000 2.352 408 Y HA 0.355 4.906 4.550 0.001 0.000 0.326 408 Y C 0.699 176.609 175.900 0.016 0.000 1.166 408 Y CA -0.499 57.589 58.100 -0.019 0.000 1.182 408 Y CB 1.285 39.711 38.460 -0.058 0.000 1.216 408 Y HN 0.405 nan 8.280 nan 0.000 0.474 409 R N 3.758 124.356 120.500 0.163 0.000 2.891 409 R HA 0.143 4.484 4.340 0.001 0.000 0.248 409 R C -1.406 174.973 176.300 0.132 0.000 1.439 409 R CA 0.097 56.234 56.100 0.061 0.000 1.288 409 R CB -0.529 29.707 30.300 -0.107 0.000 1.212 409 R HN 0.697 nan 8.270 nan 0.000 0.605 410 H N 2.189 121.282 119.070 0.037 0.000 3.087 410 H HA 0.112 4.669 4.556 0.002 0.000 0.348 410 H C -0.083 175.246 175.328 0.002 0.000 1.092 410 H CA -0.612 55.438 56.048 0.002 0.000 1.285 410 H CB 1.370 31.115 29.762 -0.029 0.000 1.875 410 H HN 0.359 nan 8.280 nan 0.000 0.512 411 K N 2.353 122.809 120.400 0.095 0.000 2.071 411 K HA -0.253 4.067 4.320 0.001 0.000 0.217 411 K C 1.240 177.957 176.600 0.194 0.000 1.054 411 K CA 2.373 58.720 56.287 0.101 0.000 0.937 411 K CB -0.027 32.482 32.500 0.015 0.000 0.719 411 K HN 0.567 nan 8.250 nan 0.000 0.454 412 N N 0.648 119.586 118.700 0.397 0.000 2.453 412 N HA -0.113 4.627 4.740 0.001 0.000 0.183 412 N C 0.142 175.682 175.510 0.049 0.000 1.041 412 N CA 0.085 53.228 53.050 0.154 0.000 0.900 412 N CB 0.022 38.541 38.487 0.054 0.000 0.961 412 N HN 0.154 nan 8.380 nan 0.000 0.443 413 D N 0.731 121.175 120.400 0.072 0.000 2.352 413 D HA 0.080 4.721 4.640 0.001 0.000 0.245 413 D C 0.361 176.722 176.300 0.102 0.000 1.224 413 D CA -0.123 53.914 54.000 0.061 0.000 0.879 413 D CB 0.503 41.353 40.800 0.084 0.000 1.057 413 D HN -0.124 nan 8.370 nan 0.000 0.491 414 R N 3.005 123.568 120.500 0.105 0.000 2.393 414 R HA 0.027 4.367 4.340 0.001 0.000 0.244 414 R C -0.196 176.197 176.300 0.156 0.000 0.920 414 R CA -0.505 55.659 56.100 0.106 0.000 1.076 414 R CB -0.899 29.451 30.300 0.082 0.000 1.119 414 R HN 0.475 nan 8.270 nan 0.000 0.524 415 Y N 2.457 122.780 120.300 0.040 0.000 2.712 415 Y HA -0.113 4.438 4.550 0.002 0.000 0.333 415 Y C 1.668 177.596 175.900 0.046 0.000 1.225 415 Y CA -0.388 57.740 58.100 0.047 0.000 1.499 415 Y CB 0.725 39.223 38.460 0.063 0.000 1.288 415 Y HN 0.057 nan 8.280 nan 0.000 0.575 416 L N 4.128 125.149 121.223 -0.336 0.000 2.549 416 L HA 0.186 4.527 4.340 0.001 0.000 0.229 416 L C 0.560 177.138 176.870 -0.485 0.000 1.158 416 L CA 0.866 55.502 54.840 -0.339 0.000 0.842 416 L CB -0.973 40.990 42.059 -0.160 0.000 0.952 416 L HN 0.657 nan 8.230 nan 0.000 0.452 417 A N 2.255 124.542 122.820 -0.888 0.000 2.401 417 A HA 0.545 4.866 4.320 0.001 0.000 0.259 417 A C -2.188 175.266 177.584 -0.217 0.000 1.103 417 A CA -1.262 50.487 52.037 -0.480 0.000 0.789 417 A CB -0.311 18.450 19.000 -0.399 0.000 1.035 417 A HN 0.266 nan 8.150 nan 0.000 0.491 418 P HA 0.260 nan 4.420 nan 0.000 0.274 418 P C -0.390 176.886 177.300 -0.039 0.000 1.231 418 P CA -0.233 62.828 63.100 -0.066 0.000 0.790 418 P CB 0.692 32.362 31.700 -0.049 0.000 0.951 419 L N 1.403 122.616 121.223 -0.016 0.000 2.464 419 L HA 0.188 4.529 4.340 0.001 0.000 0.264 419 L C 1.021 177.891 176.870 -0.001 0.000 1.199 419 L CA 0.137 54.975 54.840 -0.004 0.000 0.818 419 L CB 0.115 42.178 42.059 0.007 0.000 1.102 419 L HN 0.382 nan 8.230 nan 0.000 0.473 420 D N 2.762 123.166 120.400 0.007 0.000 2.392 420 D HA 0.201 4.841 4.640 0.001 0.000 0.228 420 D C -1.664 174.674 176.300 0.064 0.000 1.074 420 D CA -2.100 51.916 54.000 0.026 0.000 0.838 420 D CB 1.687 42.491 40.800 0.008 0.000 1.067 420 D HN 0.158 nan 8.370 nan 0.000 0.511 421 P HA -0.132 nan 4.420 nan 0.000 0.220 421 P C 0.006 177.481 177.300 0.291 0.000 1.144 421 P CA 1.024 64.227 63.100 0.173 0.000 0.800 421 P CB 0.306 32.076 31.700 0.116 0.000 0.772 422 N N -2.103 116.740 118.700 0.239 0.000 2.238 422 N HA 0.190 4.931 4.740 0.001 0.000 0.222 422 N C -0.689 175.028 175.510 0.346 0.000 1.133 422 N CA -0.264 52.973 53.050 0.311 0.000 0.854 422 N CB 0.038 38.632 38.487 0.179 0.000 1.041 422 N HN 0.062 nan 8.380 nan 0.000 0.510 423 F N -0.604 119.301 119.950 -0.075 0.000 2.557 423 F HA 0.583 5.111 4.527 0.001 0.000 0.316 423 F C 0.918 176.211 175.800 -0.845 0.000 1.141 423 F CA -0.951 56.881 58.000 -0.280 0.000 0.922 423 F CB 1.375 40.265 39.000 -0.184 0.000 1.194 423 F HN -0.072 nan 8.300 nan 0.000 0.443 424 G N 1.922 109.945 108.800 -1.295 0.000 2.564 424 G HA2 0.372 4.333 3.960 0.001 0.000 0.212 424 G HA3 0.372 4.333 3.960 0.001 0.000 0.212 424 G C 0.913 175.260 174.900 -0.922 0.000 1.199 424 G CA 0.273 44.713 45.100 -1.100 0.000 0.832 424 G HN 1.767 nan 8.290 nan 0.000 0.565 425 G N -1.416 106.675 108.800 -1.182 0.000 2.145 425 G HA2 -0.001 3.959 3.960 0.001 0.000 0.176 425 G HA3 -0.001 3.959 3.960 0.001 0.000 0.176 425 G C -0.300 174.458 174.900 -0.236 0.000 1.013 425 G CA -0.038 44.601 45.100 -0.769 0.000 0.689 425 G HN 0.996 nan 8.290 nan 0.000 0.506 426 V N -0.355 119.430 119.914 -0.215 0.000 2.656 426 V HA 0.963 5.084 4.120 0.001 0.000 0.307 426 V C 0.599 176.649 176.094 -0.073 0.000 1.051 426 V CA 0.018 62.273 62.300 -0.074 0.000 0.893 426 V CB 1.899 33.702 31.823 -0.033 0.000 0.999 426 V HN 1.153 nan 8.190 nan 0.000 0.426 427 G N 3.475 112.215 108.800 -0.100 0.000 2.690 427 G HA2 0.852 4.813 3.960 0.001 0.000 0.293 427 G HA3 0.852 4.813 3.960 0.001 0.000 0.293 427 G C -1.362 173.577 174.900 0.066 0.000 1.399 427 G CA -0.970 44.111 45.100 -0.033 0.000 0.890 427 G HN 0.919 nan 8.290 nan 0.000 0.485 428 R N -1.490 119.271 120.500 0.435 0.000 2.643 428 R HA 0.784 5.125 4.340 0.001 0.000 0.269 428 R C -1.495 175.064 176.300 0.431 0.000 1.037 428 R CA -0.830 55.532 56.100 0.437 0.000 0.894 428 R CB 1.453 31.931 30.300 0.298 0.000 1.238 428 R HN 0.984 nan 8.270 nan 0.000 0.459 429 C N 2.844 122.247 119.300 0.173 0.000 3.090 429 C HA 0.602 5.063 4.460 0.001 0.000 0.347 429 C C -1.670 173.172 174.990 -0.247 0.000 1.147 429 C CA -0.762 58.123 59.018 -0.222 0.000 1.305 429 C CB 1.578 29.015 27.740 -0.507 0.000 1.692 429 C HN 0.938 nan 8.230 nan 0.000 0.506 430 L N 5.475 126.440 121.223 -0.430 0.000 2.272 430 L HA 0.613 4.954 4.340 0.001 0.000 0.289 430 L C 1.023 177.820 176.870 -0.122 0.000 1.032 430 L CA 0.600 55.288 54.840 -0.253 0.000 0.810 430 L CB 1.720 43.531 42.059 -0.412 0.000 1.205 430 L HN 0.953 nan 8.230 nan 0.000 0.422 431 T N 0.559 115.110 114.554 -0.005 0.000 2.937 431 T HA 0.199 4.550 4.350 0.001 0.000 0.316 431 T C 0.154 174.868 174.700 0.024 0.000 1.079 431 T CA -0.439 61.690 62.100 0.048 0.000 1.131 431 T CB 0.282 69.202 68.868 0.086 0.000 1.000 431 T HN 0.689 nan 8.240 nan 0.000 0.549 432 D N 1.073 121.503 120.400 0.050 0.000 2.440 432 D HA 0.170 4.811 4.640 0.001 0.000 0.269 432 D C 1.674 178.005 176.300 0.052 0.000 1.249 432 D CA -0.189 53.837 54.000 0.045 0.000 1.055 432 D CB -0.094 40.743 40.800 0.062 0.000 1.104 432 D HN 0.550 nan 8.370 nan 0.000 0.561 433 S N -1.607 114.125 115.700 0.052 0.000 2.465 433 S HA -0.169 4.302 4.470 0.001 0.000 0.241 433 S C 0.668 175.297 174.600 0.048 0.000 1.000 433 S CA 0.959 59.187 58.200 0.045 0.000 0.964 433 S CB -0.373 62.851 63.200 0.040 0.000 0.763 433 S HN 0.476 nan 8.310 nan 0.000 0.512 434 D N 0.753 121.202 120.400 0.083 0.000 2.402 434 D HA 0.281 4.922 4.640 0.001 0.000 0.216 434 D C 1.222 177.422 176.300 -0.165 0.000 1.128 434 D CA 0.555 54.583 54.000 0.046 0.000 0.833 434 D CB 0.353 41.303 40.800 0.250 0.000 0.971 434 D HN 0.579 nan 8.370 nan 0.000 0.503 435 G N 1.112 109.854 108.800 -0.098 0.000 2.153 435 G HA2 -0.309 3.652 3.960 0.001 0.000 0.252 435 G HA3 -0.309 3.652 3.960 0.001 0.000 0.252 435 G C -0.101 174.697 174.900 -0.170 0.000 0.994 435 G CA -0.075 44.947 45.100 -0.130 0.000 0.698 435 G HN 0.276 nan 8.290 nan 0.000 0.521 436 Y N -0.059 120.254 120.300 0.021 0.000 2.299 436 Y HA 0.594 5.144 4.550 0.001 0.000 0.326 436 Y C 0.636 176.547 175.900 0.019 0.000 1.164 436 Y CA -0.396 57.690 58.100 -0.023 0.000 1.234 436 Y CB 0.769 39.190 38.460 -0.064 0.000 1.219 436 Y HN 0.453 nan 8.280 nan 0.000 0.497 437 Y N -0.882 119.498 120.300 0.134 0.000 2.581 437 Y HA 0.839 5.389 4.550 0.001 0.000 0.345 437 Y C -1.058 174.827 175.900 -0.026 0.000 1.036 437 Y CA -1.537 56.547 58.100 -0.028 0.000 1.042 437 Y CB 1.768 40.200 38.460 -0.046 0.000 1.289 437 Y HN 0.491 nan 8.280 nan 0.000 0.471 438 S N 1.338 117.025 115.700 -0.021 0.000 2.542 438 S HA 0.786 5.257 4.470 0.001 0.000 0.276 438 S C -2.025 172.477 174.600 -0.163 0.000 1.148 438 S CA -0.719 57.475 58.200 -0.010 0.000 0.886 438 S CB 1.079 64.282 63.200 0.004 0.000 1.109 438 S HN 0.640 nan 8.310 nan 0.000 0.458 439 F N 0.867 121.037 119.950 0.367 0.000 2.599 439 F HA 0.706 5.234 4.527 0.001 0.000 0.311 439 F C 0.256 176.177 175.800 0.202 0.000 1.076 439 F CA -0.717 57.452 58.000 0.282 0.000 0.937 439 F CB 2.198 41.343 39.000 0.242 0.000 1.282 439 F HN 0.742 nan 8.300 nan 0.000 0.460 440 R N 1.330 122.026 120.500 0.328 0.000 2.494 440 R HA 0.736 5.077 4.340 0.001 0.000 0.305 440 R C -0.978 175.441 176.300 0.198 0.000 0.959 440 R CA 0.024 56.248 56.100 0.206 0.000 0.864 440 R CB 1.990 32.358 30.300 0.114 0.000 1.159 440 R HN 0.910 nan 8.270 nan 0.000 0.446 441 T N 2.761 117.423 114.554 0.180 0.000 2.647 441 T HA 0.474 4.825 4.350 0.001 0.000 0.302 441 T C -1.550 173.191 174.700 0.070 0.000 1.389 441 T CA -0.555 61.649 62.100 0.172 0.000 1.037 441 T CB 0.669 69.653 68.868 0.193 0.000 1.755 441 T HN 0.523 nan 8.240 nan 0.000 0.467 442 I N 0.095 120.640 120.570 -0.041 0.000 2.530 442 I HA 0.705 4.876 4.170 0.001 0.000 0.297 442 I C -0.310 175.668 176.117 -0.233 0.000 1.011 442 I CA -1.023 60.166 61.300 -0.185 0.000 1.107 442 I CB 1.535 39.337 38.000 -0.331 0.000 1.285 442 I HN 0.603 nan 8.210 nan 0.000 0.436 443 K N 6.342 126.587 120.400 -0.259 0.000 2.412 443 K HA 0.325 4.646 4.320 0.001 0.000 0.284 443 K C -2.251 174.115 176.600 -0.390 0.000 1.046 443 K CA -1.333 54.700 56.287 -0.423 0.000 0.999 443 K CB 0.460 32.634 32.500 -0.543 0.000 0.941 443 K HN 0.524 nan 8.250 nan 0.000 0.474 444 P HA 0.085 nan 4.420 nan 0.000 0.272 444 P C -0.286 176.875 177.300 -0.232 0.000 1.230 444 P CA -0.371 62.555 63.100 -0.291 0.000 0.788 444 P CB 1.006 32.551 31.700 -0.259 0.000 0.949 445 G N 1.424 110.146 108.800 -0.130 0.000 2.462 445 G HA2 0.552 4.513 3.960 0.001 0.000 0.319 445 G HA3 0.552 4.513 3.960 0.001 0.000 0.319 445 G C -2.661 172.307 174.900 0.113 0.000 1.171 445 G CA -1.574 43.515 45.100 -0.018 0.000 0.920 445 G HN 0.314 nan 8.290 nan 0.000 0.499 446 P HA 0.332 nan 4.420 nan 0.000 0.274 446 P C -1.286 176.243 177.300 0.380 0.000 1.256 446 P CA -0.108 63.113 63.100 0.202 0.000 0.795 446 P CB 0.447 32.264 31.700 0.195 0.000 1.038 447 Y N -3.183 117.277 120.300 0.266 0.000 2.552 447 Y HA 0.628 5.179 4.550 0.002 0.000 0.337 447 Y C -3.144 172.605 175.900 -0.252 0.000 1.094 447 Y CA -3.183 54.892 58.100 -0.042 0.000 1.028 447 Y CB 0.641 39.018 38.460 -0.138 0.000 1.321 447 Y HN 0.185 nan 8.280 nan 0.000 0.456 448 P HA 0.186 nan 4.420 nan 0.000 0.274 448 P C -1.091 176.088 177.300 -0.201 0.000 1.231 448 P CA 0.263 62.708 63.100 -1.093 0.000 0.790 448 P CB 1.250 32.035 31.700 -1.525 0.000 0.951 449 W N 1.230 122.281 121.300 -0.416 0.000 3.213 449 W HA 0.386 5.046 4.660 0.001 0.000 0.318 449 W C -1.056 175.379 176.519 -0.140 0.000 1.248 449 W CA -1.105 56.143 57.345 -0.161 0.000 1.187 449 W CB 0.531 29.965 29.460 -0.044 0.000 1.403 449 W HN 0.210 nan 8.180 nan 0.000 0.556 450 R N 3.123 123.573 120.500 -0.083 0.000 2.893 450 R HA 0.071 4.411 4.340 0.001 0.000 0.243 450 R C -0.198 175.874 176.300 -0.379 0.000 1.481 450 R CA 0.198 56.169 56.100 -0.214 0.000 1.250 450 R CB -0.025 30.228 30.300 -0.079 0.000 1.213 450 R HN 0.517 nan 8.270 nan 0.000 0.609 451 N N 0.698 118.972 118.700 -0.711 0.000 2.599 451 N HA 0.163 4.904 4.740 0.001 0.000 0.147 451 N C 0.449 175.713 175.510 -0.410 0.000 1.447 451 N CA 0.198 52.809 53.050 -0.731 0.000 1.107 451 N CB 0.193 37.781 38.487 -1.499 0.000 1.169 451 N HN 0.350 nan 8.380 nan 0.000 0.388 452 G N -0.293 108.265 108.800 -0.403 0.000 2.562 452 G HA2 0.292 4.253 3.960 0.001 0.000 0.275 452 G HA3 0.292 4.253 3.960 0.001 0.000 0.275 452 G C -1.782 172.986 174.900 -0.221 0.000 1.196 452 G CA -0.763 44.202 45.100 -0.225 0.000 0.908 452 G HN 0.349 nan 8.290 nan 0.000 0.524 453 P HA -0.073 nan 4.420 nan 0.000 0.221 453 P C 0.588 177.836 177.300 -0.087 0.000 1.145 453 P CA 1.246 64.287 63.100 -0.098 0.000 0.795 453 P CB 0.319 31.989 31.700 -0.050 0.000 0.775 454 N N -0.884 117.769 118.700 -0.077 0.000 2.622 454 N HA 0.054 4.795 4.740 0.001 0.000 0.293 454 N C -1.434 174.116 175.510 0.067 0.000 1.788 454 N CA -0.182 52.883 53.050 0.025 0.000 0.860 454 N CB -0.161 38.402 38.487 0.127 0.000 1.388 454 N HN -0.266 nan 8.380 nan 0.000 0.496 455 D N 0.296 120.590 120.400 -0.177 0.000 2.210 455 D HA 0.309 4.950 4.640 0.001 0.000 0.249 455 D C -0.584 175.626 176.300 -0.151 0.000 1.078 455 D CA 0.325 54.243 54.000 -0.137 0.000 0.875 455 D CB 0.658 41.170 40.800 -0.480 0.000 1.175 455 D HN 0.224 nan 8.370 nan 0.000 0.440 456 W N 1.813 123.208 121.300 0.157 0.000 2.781 456 W HA 0.312 4.973 4.660 0.002 0.000 0.333 456 W C 0.229 176.787 176.519 0.065 0.000 1.047 456 W CA -0.909 56.520 57.345 0.140 0.000 1.236 456 W CB 1.122 30.597 29.460 0.025 0.000 1.394 456 W HN -0.120 nan 8.180 nan 0.000 0.466 457 R N 3.091 123.574 120.500 -0.028 0.000 2.438 457 R HA 0.305 4.646 4.340 0.001 0.000 0.287 457 R C -2.217 174.049 176.300 -0.056 0.000 1.077 457 R CA -2.244 53.675 56.100 -0.303 0.000 1.034 457 R CB -0.168 29.617 30.300 -0.859 0.000 0.993 457 R HN 0.120 nan 8.270 nan 0.000 0.459 458 P HA 0.055 nan 4.420 nan 0.000 0.272 458 P C -0.647 176.807 177.300 0.256 0.000 1.240 458 P CA -0.355 62.820 63.100 0.126 0.000 0.791 458 P CB 0.448 32.213 31.700 0.109 0.000 0.978 459 A N 2.360 125.300 122.820 0.201 0.000 2.546 459 A HA 0.327 4.648 4.320 0.001 0.000 0.243 459 A C 0.413 178.186 177.584 0.315 0.000 1.063 459 A CA 0.576 52.705 52.037 0.153 0.000 0.757 459 A CB -0.784 18.215 19.000 -0.002 0.000 0.991 459 A HN 0.810 nan 8.150 nan 0.000 0.503 460 H N -0.358 118.755 119.070 0.072 0.000 3.014 460 H HA 0.628 5.185 4.556 0.001 0.000 0.337 460 H C -1.951 173.261 175.328 -0.192 0.000 1.320 460 H CA -1.241 54.683 56.048 -0.208 0.000 1.128 460 H CB 0.978 30.391 29.762 -0.581 0.000 1.862 460 H HN 0.443 nan 8.280 nan 0.000 0.536 461 I N 2.714 123.088 120.570 -0.326 0.000 2.410 461 I HA 0.153 4.324 4.170 0.001 0.000 0.286 461 I C -0.008 175.909 176.117 -0.334 0.000 1.009 461 I CA -0.620 60.509 61.300 -0.286 0.000 1.111 461 I CB 1.374 39.293 38.000 -0.135 0.000 1.262 461 I HN 0.436 nan 8.210 nan 0.000 0.443 462 H N 6.163 124.915 119.070 -0.530 0.000 2.886 462 H HA 0.233 4.790 4.556 0.002 0.000 0.329 462 H C -1.045 173.829 175.328 -0.756 0.000 1.044 462 H CA 0.678 56.224 56.048 -0.837 0.000 1.456 462 H CB 0.799 29.494 29.762 -1.778 0.000 1.464 462 H HN 0.290 nan 8.280 nan 0.000 0.573 463 F N 0.127 119.835 119.950 -0.402 0.000 2.563 463 F HA 0.461 4.989 4.527 0.002 0.000 0.316 463 F C 0.562 176.374 175.800 0.020 0.000 1.076 463 F CA -0.660 57.250 58.000 -0.151 0.000 0.921 463 F CB 2.462 41.454 39.000 -0.015 0.000 1.209 463 F HN 0.552 nan 8.300 nan 0.000 0.462 464 G N 2.879 111.861 108.800 0.303 0.000 2.707 464 G HA2 0.686 4.647 3.960 0.001 0.000 0.299 464 G HA3 0.686 4.647 3.960 0.001 0.000 0.299 464 G C -1.922 173.109 174.900 0.218 0.000 1.442 464 G CA -0.496 44.770 45.100 0.276 0.000 1.009 464 G HN 0.376 nan 8.290 nan 0.000 0.515 465 I N 1.568 122.247 120.570 0.182 0.000 2.498 465 I HA 0.309 4.480 4.170 0.001 0.000 0.290 465 I C 1.240 177.435 176.117 0.130 0.000 1.032 465 I CA -0.691 60.698 61.300 0.148 0.000 1.073 465 I CB 2.138 40.212 38.000 0.125 0.000 1.251 465 I HN 0.539 nan 8.210 nan 0.000 0.426 466 S N 3.803 119.593 115.700 0.150 0.000 2.336 466 S HA 0.388 4.859 4.470 0.001 0.000 0.216 466 S C 1.172 175.838 174.600 0.110 0.000 1.032 466 S CA 0.448 58.755 58.200 0.177 0.000 0.973 466 S CB -0.813 62.593 63.200 0.342 0.000 0.888 466 S HN 1.497 nan 8.310 nan 0.000 0.455 467 G N 2.013 110.878 108.800 0.109 0.000 2.796 467 G HA2 -0.137 3.824 3.960 0.001 0.000 0.226 467 G HA3 -0.137 3.824 3.960 0.001 0.000 0.226 467 G C -2.161 172.772 174.900 0.055 0.000 1.381 467 G CA -0.260 44.881 45.100 0.069 0.000 0.867 467 G HN 0.392 nan 8.290 nan 0.000 0.552 468 P HA 0.158 nan 4.420 nan 0.000 0.237 468 P C 0.686 177.985 177.300 -0.002 0.000 1.178 468 P CA 1.711 64.852 63.100 0.069 0.000 0.766 468 P CB 0.064 31.874 31.700 0.183 0.000 0.876 469 S N -1.253 114.363 115.700 -0.141 0.000 2.615 469 S HA 0.336 4.807 4.470 0.001 0.000 0.269 469 S C 0.845 175.330 174.600 -0.191 0.000 1.161 469 S CA -0.760 57.319 58.200 -0.201 0.000 0.817 469 S CB 0.180 63.150 63.200 -0.384 0.000 1.131 469 S HN -0.035 nan 8.310 nan 0.000 0.467 470 I N -1.058 119.431 120.570 -0.135 0.000 2.756 470 I HA 0.203 4.374 4.170 0.001 0.000 0.262 470 I C 2.123 178.160 176.117 -0.133 0.000 1.225 470 I CA 1.164 62.413 61.300 -0.086 0.000 1.472 470 I CB -0.683 37.294 38.000 -0.040 0.000 1.094 470 I HN 0.671 nan 8.210 nan 0.000 0.454 471 A N 1.881 124.550 122.820 -0.251 0.000 2.015 471 A HA -0.134 4.187 4.320 0.001 0.000 0.219 471 A C 2.417 179.834 177.584 -0.277 0.000 1.163 471 A CA 2.064 53.934 52.037 -0.280 0.000 0.646 471 A CB -1.058 17.712 19.000 -0.383 0.000 0.806 471 A HN 0.640 nan 8.150 nan 0.000 0.448 472 T N -2.835 111.513 114.554 -0.344 0.000 3.044 472 T HA 0.148 4.499 4.350 0.001 0.000 0.250 472 T C 0.800 175.462 174.700 -0.064 0.000 1.081 472 T CA 0.421 62.404 62.100 -0.195 0.000 1.040 472 T CB -0.310 68.436 68.868 -0.203 0.000 0.962 472 T HN 0.261 nan 8.240 nan 0.000 0.506 473 K N 1.745 122.114 120.400 -0.053 0.000 2.472 473 K HA 0.354 4.675 4.320 0.001 0.000 0.280 473 K C -0.856 175.765 176.600 0.034 0.000 1.028 473 K CA -0.395 55.902 56.287 0.016 0.000 1.045 473 K CB -0.053 32.463 32.500 0.027 0.000 0.902 473 K HN 0.351 nan 8.250 nan 0.000 0.478 474 L N 5.457 126.724 121.223 0.073 0.000 2.445 474 L HA 0.577 4.918 4.340 0.001 0.000 0.262 474 L C -1.505 175.445 176.870 0.134 0.000 0.974 474 L CA -0.579 54.316 54.840 0.092 0.000 0.822 474 L CB 1.727 43.846 42.059 0.100 0.000 1.339 474 L HN 0.772 nan 8.230 nan 0.000 0.409 475 I N 3.325 123.981 120.570 0.144 0.000 2.433 475 I HA 0.594 4.765 4.170 0.001 0.000 0.292 475 I C -0.165 176.051 176.117 0.164 0.000 1.001 475 I CA -0.163 61.249 61.300 0.187 0.000 1.119 475 I CB 2.049 40.184 38.000 0.225 0.000 1.289 475 I HN 0.675 nan 8.210 nan 0.000 0.438 476 T N 4.647 119.298 114.554 0.161 0.000 2.618 476 T HA 0.500 4.851 4.350 0.001 0.000 0.293 476 T C -1.782 172.922 174.700 0.007 0.000 1.093 476 T CA -0.473 61.692 62.100 0.107 0.000 1.061 476 T CB 1.866 70.815 68.868 0.135 0.000 1.498 476 T HN 0.590 nan 8.240 nan 0.000 0.494 477 Q N 1.177 120.903 119.800 -0.123 0.000 2.289 477 Q HA 0.540 4.881 4.340 0.001 0.000 0.270 477 Q C -1.403 174.194 176.000 -0.670 0.000 1.038 477 Q CA -0.656 54.874 55.803 -0.455 0.000 0.812 477 Q CB 2.950 31.276 28.738 -0.687 0.000 1.300 477 Q HN 0.641 nan 8.270 nan 0.000 0.427 478 L N 2.172 122.887 121.223 -0.847 0.000 2.307 478 L HA 0.566 4.907 4.340 0.001 0.000 0.282 478 L C -1.615 174.566 176.870 -1.148 0.000 1.051 478 L CA -0.426 53.663 54.840 -1.251 0.000 0.804 478 L CB 0.582 41.693 42.059 -1.580 0.000 1.197 478 L HN 0.604 nan 8.230 nan 0.000 0.431 479 Y N 3.123 123.054 120.300 -0.615 0.000 2.621 479 Y HA 0.547 5.099 4.550 0.002 0.000 0.334 479 Y C -0.724 174.800 175.900 -0.627 0.000 1.074 479 Y CA -0.568 57.276 58.100 -0.426 0.000 1.149 479 Y CB 1.516 39.858 38.460 -0.196 0.000 1.302 479 Y HN 0.371 nan 8.280 nan 0.000 0.501 480 F N 0.329 120.267 119.950 -0.020 0.000 2.443 480 F HA 0.273 4.801 4.527 0.001 0.000 0.335 480 F C 0.341 176.157 175.800 0.026 0.000 1.104 480 F CA -1.179 56.754 58.000 -0.112 0.000 1.013 480 F CB 1.322 40.161 39.000 -0.268 0.000 1.136 480 F HN 0.446 nan 8.300 nan 0.000 0.470 481 E N 1.827 122.178 120.200 0.251 0.000 2.529 481 E HA 0.233 4.584 4.350 0.001 0.000 0.259 481 E C 1.184 177.890 176.600 0.177 0.000 0.966 481 E CA 1.045 57.570 56.400 0.208 0.000 0.937 481 E CB 0.246 30.096 29.700 0.251 0.000 0.923 481 E HN 0.930 nan 8.360 nan 0.000 0.468 482 G N 4.038 112.901 108.800 0.106 0.000 2.184 482 G HA2 -0.304 3.657 3.960 0.001 0.000 0.264 482 G HA3 -0.304 3.657 3.960 0.001 0.000 0.264 482 G C 0.086 175.019 174.900 0.054 0.000 0.975 482 G CA 0.247 45.390 45.100 0.072 0.000 0.642 482 G HN 0.753 nan 8.290 nan 0.000 0.536 483 D N 1.357 121.799 120.400 0.070 0.000 2.434 483 D HA 0.248 4.889 4.640 0.001 0.000 0.252 483 D C 0.094 176.398 176.300 0.006 0.000 1.185 483 D CA -1.166 52.861 54.000 0.045 0.000 0.886 483 D CB 1.229 42.081 40.800 0.087 0.000 1.148 483 D HN 0.228 nan 8.370 nan 0.000 0.483 484 P HA -0.093 nan 4.420 nan 0.000 0.225 484 P C 1.647 178.924 177.300 -0.037 0.000 1.148 484 P CA 0.557 63.641 63.100 -0.027 0.000 0.779 484 P CB 0.363 32.043 31.700 -0.034 0.000 0.780 485 L N -1.091 120.112 121.223 -0.032 0.000 2.313 485 L HA -0.042 4.299 4.340 0.001 0.000 0.214 485 L C 2.627 179.459 176.870 -0.065 0.000 1.119 485 L CA 0.517 55.340 54.840 -0.028 0.000 0.809 485 L CB -0.644 41.417 42.059 0.004 0.000 0.933 485 L HN -0.138 nan 8.230 nan 0.000 0.449 486 I N 0.922 121.431 120.570 -0.102 0.000 2.087 486 I HA -0.252 3.919 4.170 0.001 0.000 0.240 486 I C -0.222 175.780 176.117 -0.191 0.000 1.054 486 I CA 1.678 62.852 61.300 -0.210 0.000 1.311 486 I CB -1.661 36.210 38.000 -0.216 0.000 1.024 486 I HN 0.258 nan 8.210 nan 0.000 0.402 487 P HA -0.122 nan 4.420 nan 0.000 0.226 487 P C 1.316 178.572 177.300 -0.073 0.000 1.153 487 P CA 1.552 64.595 63.100 -0.095 0.000 0.777 487 P CB -0.067 31.593 31.700 -0.066 0.000 0.794 488 M N -2.001 117.563 119.600 -0.059 0.000 2.382 488 M HA 0.128 4.609 4.480 0.001 0.000 0.247 488 M C 0.963 177.258 176.300 -0.008 0.000 1.104 488 M CA -0.077 55.209 55.300 -0.023 0.000 1.030 488 M CB -0.202 32.399 32.600 0.001 0.000 1.424 488 M HN -0.141 nan 8.290 nan 0.000 0.486 489 C N 3.961 123.231 119.300 -0.050 0.000 2.482 489 C HA 0.255 4.716 4.460 0.001 0.000 0.378 489 C C -1.082 173.885 174.990 -0.039 0.000 1.284 489 C CA -1.435 57.565 59.018 -0.030 0.000 1.826 489 C CB 0.420 28.083 27.740 -0.128 0.000 2.473 489 C HN 0.259 nan 8.230 nan 0.000 0.562 490 P HA -0.075 nan 4.420 nan 0.000 0.220 490 P C 1.360 178.640 177.300 -0.033 0.000 1.148 490 P CA 1.481 64.610 63.100 0.048 0.000 0.803 490 P CB 0.048 31.828 31.700 0.133 0.000 0.782 491 I N -1.482 118.987 120.570 -0.168 0.000 2.286 491 I HA -0.151 4.020 4.170 0.001 0.000 0.245 491 I C 2.106 178.105 176.117 -0.196 0.000 1.104 491 I CA 1.036 62.129 61.300 -0.345 0.000 1.397 491 I CB -0.463 37.173 38.000 -0.607 0.000 1.072 491 I HN -0.185 nan 8.210 nan 0.000 0.417 492 V N 0.916 120.695 119.914 -0.226 0.000 2.358 492 V HA -0.251 3.870 4.120 0.001 0.000 0.246 492 V C 2.073 178.068 176.094 -0.166 0.000 1.047 492 V CA 1.705 63.848 62.300 -0.261 0.000 1.035 492 V CB -0.638 30.916 31.823 -0.448 0.000 0.658 492 V HN 0.371 nan 8.190 nan 0.000 0.452 493 K N 0.958 121.284 120.400 -0.124 0.000 2.555 493 K HA -0.059 4.262 4.320 0.001 0.000 0.193 493 K C 2.103 178.679 176.600 -0.041 0.000 1.032 493 K CA 1.054 57.294 56.287 -0.078 0.000 1.004 493 K CB -0.207 32.260 32.500 -0.055 0.000 0.804 493 K HN 0.652 nan 8.250 nan 0.000 0.496 494 S N 0.596 116.279 115.700 -0.029 0.000 2.447 494 S HA -0.048 4.423 4.470 0.001 0.000 0.233 494 S C 0.860 175.452 174.600 -0.013 0.000 1.006 494 S CA 0.322 58.537 58.200 0.025 0.000 0.957 494 S CB -0.329 62.917 63.200 0.076 0.000 0.773 494 S HN 0.163 nan 8.310 nan 0.000 0.507 495 I N 2.137 122.666 120.570 -0.068 0.000 2.291 495 I HA 0.310 4.481 4.170 0.001 0.000 0.292 495 I C 1.462 177.499 176.117 -0.133 0.000 1.064 495 I CA -0.335 60.889 61.300 -0.127 0.000 1.269 495 I CB 1.033 38.911 38.000 -0.204 0.000 1.418 495 I HN 0.217 nan 8.210 nan 0.000 0.485 496 A N 5.477 128.232 122.820 -0.107 0.000 1.972 496 A HA -0.152 4.169 4.320 0.001 0.000 0.219 496 A C 1.275 178.794 177.584 -0.108 0.000 1.169 496 A CA 1.241 53.230 52.037 -0.081 0.000 0.635 496 A CB -0.262 18.715 19.000 -0.038 0.000 0.810 496 A HN 0.708 nan 8.150 nan 0.000 0.446 497 N N 0.068 118.658 118.700 -0.184 0.000 2.420 497 N HA 0.217 4.957 4.740 0.001 0.000 0.249 497 N C -1.972 173.399 175.510 -0.232 0.000 1.033 497 N CA -2.355 50.581 53.050 -0.190 0.000 0.944 497 N CB 1.434 39.810 38.487 -0.185 0.000 1.113 497 N HN -0.007 nan 8.380 nan 0.000 0.502 498 P HA -0.139 nan 4.420 nan 0.000 0.218 498 P C 0.457 177.692 177.300 -0.108 0.000 1.146 498 P CA 1.297 64.331 63.100 -0.110 0.000 0.813 498 P CB 0.568 32.232 31.700 -0.060 0.000 0.778 499 E N 0.048 120.196 120.200 -0.087 0.000 2.106 499 E HA -0.090 4.261 4.350 0.001 0.000 0.192 499 E C 2.280 178.813 176.600 -0.110 0.000 0.984 499 E CA 1.288 57.688 56.400 0.000 0.000 0.806 499 E CB -0.635 29.170 29.700 0.176 0.000 0.750 499 E HN 0.188 nan 8.360 nan 0.000 0.458 500 A N 0.660 123.146 122.820 -0.556 0.000 1.930 500 A HA -0.125 4.195 4.320 0.001 0.000 0.217 500 A C 2.443 179.812 177.584 -0.359 0.000 1.175 500 A CA 0.981 52.484 52.037 -0.889 0.000 0.627 500 A CB -0.563 17.361 19.000 -1.792 0.000 0.815 500 A HN 0.126 nan 8.150 nan 0.000 0.443 501 V N 0.200 119.953 119.914 -0.268 0.000 2.287 501 V HA -0.299 3.822 4.120 0.001 0.000 0.248 501 V C 2.686 178.742 176.094 -0.063 0.000 1.053 501 V CA 2.070 64.276 62.300 -0.157 0.000 1.027 501 V CB -0.798 30.928 31.823 -0.162 0.000 0.646 501 V HN 0.555 nan 8.190 nan 0.000 0.447 502 Q N -0.312 119.464 119.800 -0.041 0.000 2.197 502 Q HA -0.288 4.053 4.340 0.001 0.000 0.207 502 Q C 2.250 178.288 176.000 0.064 0.000 0.984 502 Q CA 1.703 57.516 55.803 0.018 0.000 0.869 502 Q CB -0.389 28.367 28.738 0.031 0.000 0.906 502 Q HN 0.695 nan 8.270 nan 0.000 0.426 503 Q N -0.151 119.691 119.800 0.070 0.000 2.291 503 Q HA -0.049 4.292 4.340 0.001 0.000 0.206 503 Q C 1.784 177.894 176.000 0.182 0.000 0.976 503 Q CA 0.559 56.428 55.803 0.109 0.000 0.875 503 Q CB 0.104 28.919 28.738 0.128 0.000 0.927 503 Q HN 0.382 nan 8.270 nan 0.000 0.450 504 L N 0.190 121.526 121.223 0.188 0.000 2.591 504 L HA 0.146 4.487 4.340 0.001 0.000 0.228 504 L C 0.418 177.401 176.870 0.188 0.000 1.133 504 L CA -0.056 54.953 54.840 0.281 0.000 0.880 504 L CB 0.183 42.399 42.059 0.262 0.000 1.033 504 L HN 0.099 nan 8.230 nan 0.000 0.450 505 I N 0.963 121.624 120.570 0.152 0.000 2.312 505 I HA 0.248 4.419 4.170 0.001 0.000 0.291 505 I C 0.679 176.847 176.117 0.085 0.000 1.031 505 I CA -0.298 61.044 61.300 0.070 0.000 1.293 505 I CB 1.280 39.320 38.000 0.068 0.000 1.403 505 I HN -0.039 nan 8.210 nan 0.000 0.484 506 A N 7.803 130.578 122.820 -0.075 0.000 2.388 506 A HA 0.474 4.795 4.320 0.001 0.000 0.257 506 A C -0.201 177.529 177.584 0.244 0.000 1.095 506 A CA -0.513 51.557 52.037 0.054 0.000 0.791 506 A CB 0.302 19.197 19.000 -0.175 0.000 1.029 506 A HN 0.540 nan 8.150 nan 0.000 0.489 507 K N 1.996 122.553 120.400 0.261 0.000 2.159 507 K HA 0.382 4.703 4.320 0.001 0.000 0.266 507 K C -0.535 176.120 176.600 0.092 0.000 0.975 507 K CA -0.980 55.428 56.287 0.202 0.000 0.865 507 K CB 1.503 34.068 32.500 0.109 0.000 1.087 507 K HN 0.564 nan 8.250 nan 0.000 0.446 508 L N 2.177 123.356 121.223 -0.073 0.000 2.540 508 L HA -0.021 4.320 4.340 0.001 0.000 0.276 508 L C -0.184 176.530 176.870 -0.260 0.000 1.212 508 L CA 0.897 55.433 54.840 -0.508 0.000 0.893 508 L CB -0.011 41.878 42.059 -0.282 0.000 1.138 508 L HN 0.557 nan 8.230 nan 0.000 0.491 509 D N 5.056 125.283 120.400 -0.287 0.000 2.404 509 D HA 0.170 4.811 4.640 0.001 0.000 0.267 509 D C 0.810 177.045 176.300 -0.109 0.000 1.194 509 D CA -0.388 53.539 54.000 -0.122 0.000 0.910 509 D CB 0.677 41.443 40.800 -0.058 0.000 1.090 509 D HN 0.498 nan 8.370 nan 0.000 0.511 510 M N 1.387 120.932 119.600 -0.092 0.000 2.213 510 M HA -0.106 4.375 4.480 0.001 0.000 0.263 510 M C 1.300 177.574 176.300 -0.044 0.000 1.062 510 M CA 0.828 56.088 55.300 -0.067 0.000 1.105 510 M CB -0.688 31.880 32.600 -0.053 0.000 1.385 510 M HN 0.396 nan 8.290 nan 0.000 0.417 511 N N 0.590 119.266 118.700 -0.039 0.000 2.223 511 N HA -0.164 4.577 4.740 0.001 0.000 0.185 511 N C 1.129 176.621 175.510 -0.029 0.000 1.016 511 N CA 1.112 54.144 53.050 -0.030 0.000 0.863 511 N CB -0.424 38.047 38.487 -0.027 0.000 0.983 511 N HN 0.385 nan 8.380 nan 0.000 0.429 512 N N 0.235 118.917 118.700 -0.031 0.000 2.280 512 N HA 0.152 4.893 4.740 0.001 0.000 0.192 512 N C -0.416 175.088 175.510 -0.010 0.000 1.109 512 N CA -0.196 52.840 53.050 -0.023 0.000 0.855 512 N CB 0.318 38.794 38.487 -0.020 0.000 0.974 512 N HN 0.145 nan 8.380 nan 0.000 0.482 513 A N 0.065 122.876 122.820 -0.016 0.000 2.351 513 A HA 0.400 4.721 4.320 0.001 0.000 0.257 513 A C -0.220 177.364 177.584 -0.000 0.000 1.087 513 A CA -0.377 51.657 52.037 -0.006 0.000 0.798 513 A CB 0.227 19.215 19.000 -0.020 0.000 1.033 513 A HN 0.253 nan 8.150 nan 0.000 0.488 514 N N 1.873 120.579 118.700 0.009 0.000 2.485 514 N HA 0.380 5.121 4.740 0.001 0.000 0.243 514 N C -2.833 172.681 175.510 0.006 0.000 0.987 514 N CA -1.471 51.584 53.050 0.009 0.000 0.940 514 N CB 0.908 39.405 38.487 0.017 0.000 1.122 514 N HN 0.281 nan 8.380 nan 0.000 0.509 515 P HA -0.019 nan 4.420 nan 0.000 0.264 515 P C 0.473 177.774 177.300 0.002 0.000 1.179 515 P CA 0.189 63.289 63.100 -0.001 0.000 0.763 515 P CB 0.403 32.101 31.700 -0.003 0.000 0.806 516 M N -0.470 119.130 119.600 0.001 0.000 2.818 516 M HA -0.244 4.237 4.480 0.001 0.000 0.194 516 M C 0.299 176.601 176.300 0.004 0.000 0.586 516 M CA 1.398 56.699 55.300 0.001 0.000 0.664 516 M CB -2.174 30.426 32.600 0.001 0.000 2.418 516 M HN 0.522 nan 8.290 nan 0.000 0.517 517 D N -0.495 119.908 120.400 0.007 0.000 3.018 517 D HA 0.235 4.876 4.640 0.001 0.000 0.198 517 D C 0.052 176.360 176.300 0.015 0.000 1.474 517 D CA 1.551 55.558 54.000 0.011 0.000 1.429 517 D CB 0.699 41.508 40.800 0.014 0.000 1.289 517 D HN 0.574 nan 8.370 nan 0.000 0.310 518 C N 0.989 120.302 119.300 0.021 0.000 3.086 518 C HA 0.801 5.262 4.460 0.001 0.000 0.311 518 C C 0.116 175.126 174.990 0.033 0.000 1.260 518 C CA -1.250 57.787 59.018 0.033 0.000 1.426 518 C CB 0.367 28.136 27.740 0.048 0.000 1.826 518 C HN 0.350 nan 8.230 nan 0.000 0.474 519 L N 1.848 123.099 121.223 0.046 0.000 2.488 519 L HA 0.798 5.139 4.340 0.001 0.000 0.249 519 L C 0.714 177.621 176.870 0.062 0.000 1.151 519 L CA -0.007 54.850 54.840 0.027 0.000 0.806 519 L CB 0.961 43.039 42.059 0.031 0.000 1.261 519 L HN 1.096 nan 8.230 nan 0.000 0.484 520 A N -0.247 122.572 122.820 -0.003 0.000 2.549 520 A HA 0.711 5.032 4.320 0.001 0.000 0.297 520 A C -1.953 175.558 177.584 -0.120 0.000 1.061 520 A CA -0.361 51.708 52.037 0.053 0.000 0.690 520 A CB 1.184 20.208 19.000 0.040 0.000 1.287 520 A HN 0.457 nan 8.150 nan 0.000 0.402 521 Y N -0.038 120.350 120.300 0.147 0.000 2.499 521 Y HA 0.731 5.282 4.550 0.001 0.000 0.347 521 Y C 0.284 176.264 175.900 0.134 0.000 0.987 521 Y CA -0.460 57.732 58.100 0.152 0.000 1.044 521 Y CB 2.276 40.859 38.460 0.205 0.000 1.245 521 Y HN 0.803 nan 8.280 nan 0.000 0.461 522 R N 2.461 123.111 120.500 0.251 0.000 2.445 522 R HA 0.617 4.958 4.340 0.001 0.000 0.308 522 R C -2.320 174.147 176.300 0.279 0.000 0.961 522 R CA -0.487 55.727 56.100 0.189 0.000 0.862 522 R CB 0.662 31.024 30.300 0.104 0.000 1.144 522 R HN 0.543 nan 8.270 nan 0.000 0.447 523 F N 4.518 124.504 119.950 0.060 0.000 2.828 523 F HA 0.413 4.940 4.527 0.001 0.000 0.355 523 F C -1.383 174.453 175.800 0.061 0.000 1.200 523 F CA -1.044 56.972 58.000 0.027 0.000 1.062 523 F CB 1.231 40.214 39.000 -0.029 0.000 1.351 523 F HN 0.579 nan 8.300 nan 0.000 0.504 524 D N 5.948 126.219 120.400 -0.216 0.000 2.294 524 D HA 0.515 5.156 4.640 0.001 0.000 0.250 524 D C -0.298 175.697 176.300 -0.509 0.000 1.058 524 D CA 0.050 53.911 54.000 -0.233 0.000 0.950 524 D CB 2.525 43.250 40.800 -0.124 0.000 1.158 524 D HN 0.412 nan 8.370 nan 0.000 0.453 525 I N 0.867 121.234 120.570 -0.340 0.000 2.466 525 I HA 0.201 4.372 4.170 0.001 0.000 0.289 525 I C -0.609 175.418 176.117 -0.150 0.000 1.026 525 I CA -0.878 60.222 61.300 -0.332 0.000 1.078 525 I CB 2.248 40.087 38.000 -0.268 0.000 1.249 525 I HN -0.090 nan 8.210 nan 0.000 0.429 526 V N 6.888 126.733 119.914 -0.115 0.000 2.417 526 V HA 0.474 4.595 4.120 0.001 0.000 0.291 526 V C 0.116 176.202 176.094 -0.012 0.000 1.024 526 V CA -0.507 61.759 62.300 -0.057 0.000 0.861 526 V CB 1.608 33.394 31.823 -0.061 0.000 0.985 526 V HN 0.492 nan 8.190 nan 0.000 0.436 527 L N 3.877 125.105 121.223 0.008 0.000 2.365 527 L HA 0.616 4.957 4.340 0.001 0.000 0.267 527 L C 0.662 177.566 176.870 0.056 0.000 1.033 527 L CA -1.057 53.810 54.840 0.045 0.000 0.802 527 L CB 1.270 43.363 42.059 0.055 0.000 1.267 527 L HN 0.550 nan 8.230 nan 0.000 0.457 528 R N 0.329 120.882 120.500 0.088 0.000 2.638 528 R HA 0.076 4.416 4.340 0.001 0.000 0.268 528 R C 0.256 176.659 176.300 0.173 0.000 1.006 528 R CA -0.000 56.171 56.100 0.120 0.000 1.088 528 R CB -0.015 30.383 30.300 0.163 0.000 0.950 528 R HN 0.790 nan 8.270 nan 0.000 0.419 529 G N 1.709 110.537 108.800 0.047 0.000 2.398 529 G HA2 -0.011 3.950 3.960 0.001 0.000 0.246 529 G HA3 -0.011 3.950 3.960 0.001 0.000 0.246 529 G C -0.603 174.444 174.900 0.246 0.000 1.289 529 G CA -0.311 44.791 45.100 0.003 0.000 0.869 529 G HN 0.546 nan 8.290 nan 0.000 0.543 530 Q N 1.021 120.999 119.800 0.297 0.000 2.322 530 Q HA 0.531 4.871 4.340 0.001 0.000 0.265 530 Q C 0.139 176.092 176.000 -0.078 0.000 0.985 530 Q CA -0.866 54.889 55.803 -0.080 0.000 0.849 530 Q CB 1.059 29.758 28.738 -0.065 0.000 1.274 530 Q HN 0.787 nan 8.270 nan 0.000 0.449 531 R N 0.180 120.536 120.500 -0.240 0.000 2.836 531 R HA 0.757 5.097 4.340 0.001 0.000 0.269 531 R C -1.092 175.031 176.300 -0.294 0.000 1.010 531 R CA -0.848 55.083 56.100 -0.281 0.000 0.930 531 R CB 0.717 30.880 30.300 -0.228 0.000 1.218 531 R HN 0.367 nan 8.270 nan 0.000 0.473 532 K N 0.434 120.679 120.400 -0.258 0.000 2.138 532 K HA 0.290 4.611 4.320 0.001 0.000 0.251 532 K C 0.318 176.747 176.600 -0.286 0.000 1.015 532 K CA 0.048 56.200 56.287 -0.225 0.000 0.917 532 K CB 0.093 32.494 32.500 -0.166 0.000 1.021 532 K HN 0.785 nan 8.250 nan 0.000 0.485 533 T N -0.623 113.793 114.554 -0.230 0.000 2.813 533 T HA 0.518 4.869 4.350 0.001 0.000 0.297 533 T C -0.021 174.557 174.700 -0.203 0.000 1.036 533 T CA 0.201 62.158 62.100 -0.239 0.000 1.044 533 T CB 0.199 68.992 68.868 -0.126 0.000 0.993 533 T HN 1.197 nan 8.240 nan 0.000 0.535 534 H N -1.541 117.481 119.070 -0.081 0.000 3.123 534 H HA 0.398 4.954 4.556 0.001 0.000 0.346 534 H C -0.527 174.784 175.328 -0.027 0.000 1.138 534 H CA -2.531 53.406 56.048 -0.186 0.000 1.273 534 H CB -0.551 29.119 29.762 -0.154 0.000 1.926 534 H HN 0.575 nan 8.280 nan 0.000 0.524 535 F N -0.584 119.456 119.950 0.149 0.000 3.097 535 F HA -0.268 4.260 4.527 0.001 0.000 0.278 535 F C 0.609 176.454 175.800 0.074 0.000 0.917 535 F CA 1.267 59.311 58.000 0.073 0.000 0.962 535 F CB -1.651 37.361 39.000 0.020 0.000 0.964 535 F HN 0.716 nan 8.300 nan 0.000 0.668 536 E N 0.000 120.292 120.200 0.153 0.000 2.725 536 E HA 0.000 4.351 4.350 0.001 0.000 0.291 536 E CA 0.000 56.466 56.400 0.110 0.000 0.976 536 E CB 0.000 29.734 29.700 0.057 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440