REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3pch_1_M 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 63.098 63.100 -0.004 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 302 A N -0.295 122.523 122.820 -0.003 0.000 2.445 302 A HA 0.561 4.882 4.320 0.002 0.000 0.242 302 A C 0.448 178.037 177.584 0.007 0.000 1.075 302 A CA 0.847 52.886 52.037 0.002 0.000 0.777 302 A CB -0.436 18.565 19.000 0.002 0.000 1.013 302 A HN 0.976 nan 8.150 nan 0.000 0.493 303 Q N 0.883 120.690 119.800 0.011 0.000 2.333 303 Q HA 0.497 4.838 4.340 0.002 0.000 0.267 303 Q C -0.779 175.231 176.000 0.016 0.000 1.012 303 Q CA -0.389 55.419 55.803 0.009 0.000 0.824 303 Q CB 1.238 29.978 28.738 0.002 0.000 1.290 303 Q HN 0.847 nan 8.270 nan 0.000 0.449 304 D N 1.295 121.703 120.400 0.013 0.000 2.470 304 D HA 0.136 4.777 4.640 0.002 0.000 0.226 304 D C 0.243 176.538 176.300 -0.007 0.000 1.196 304 D CA 0.151 54.161 54.000 0.016 0.000 0.979 304 D CB 0.182 40.994 40.800 0.019 0.000 1.059 304 D HN 0.653 nan 8.370 nan 0.000 0.515 305 N N 0.420 119.109 118.700 -0.018 0.000 2.257 305 N HA 0.094 4.835 4.740 0.002 0.000 0.200 305 N C -0.217 175.234 175.510 -0.097 0.000 1.163 305 N CA -0.396 52.624 53.050 -0.051 0.000 0.891 305 N CB 0.661 39.122 38.487 -0.043 0.000 1.067 305 N HN -0.002 nan 8.380 nan 0.000 0.497 306 S N -0.034 115.601 115.700 -0.110 0.000 2.664 306 S HA 0.615 5.086 4.470 0.002 0.000 0.304 306 S C -0.650 173.791 174.600 -0.264 0.000 1.099 306 S CA -0.810 57.237 58.200 -0.255 0.000 1.003 306 S CB 1.690 64.651 63.200 -0.398 0.000 1.092 306 S HN 0.058 nan 8.310 nan 0.000 0.525 307 R N 0.588 120.829 120.500 -0.430 0.000 2.686 307 R HA 0.519 4.861 4.340 0.002 0.000 0.283 307 R C -1.790 174.213 176.300 -0.496 0.000 0.978 307 R CA -0.421 55.512 56.100 -0.278 0.000 0.897 307 R CB 1.254 31.456 30.300 -0.163 0.000 1.192 307 R HN 0.521 nan 8.270 nan 0.000 0.457 308 F N 0.439 120.405 119.950 0.027 0.000 2.495 308 F HA 0.331 4.859 4.527 0.001 0.000 0.327 308 F C 0.619 176.443 175.800 0.040 0.000 1.103 308 F CA -1.053 56.974 58.000 0.045 0.000 0.949 308 F CB 1.625 40.648 39.000 0.037 0.000 1.142 308 F HN 0.029 nan 8.300 nan 0.000 0.457 309 V N 4.855 124.882 119.914 0.188 0.000 2.617 309 V HA -0.091 4.030 4.120 0.002 0.000 0.304 309 V C 0.624 176.783 176.094 0.108 0.000 1.040 309 V CA -0.230 62.127 62.300 0.095 0.000 1.149 309 V CB -0.378 31.443 31.823 -0.004 0.000 0.914 309 V HN 0.346 nan 8.190 nan 0.000 0.487 310 I N 5.113 125.732 120.570 0.080 0.000 2.710 310 I HA 0.101 4.272 4.170 0.002 0.000 0.286 310 I C 1.106 177.269 176.117 0.077 0.000 1.181 310 I CA 0.326 61.673 61.300 0.079 0.000 1.430 310 I CB -0.207 37.831 38.000 0.064 0.000 1.367 310 I HN 0.650 nan 8.210 nan 0.000 0.577 311 R N 3.261 123.819 120.500 0.097 0.000 2.590 311 R HA 0.015 4.356 4.340 0.002 0.000 0.274 311 R C -0.088 176.305 176.300 0.154 0.000 1.061 311 R CA -0.313 55.876 56.100 0.148 0.000 1.081 311 R CB 0.326 30.717 30.300 0.152 0.000 0.984 311 R HN 0.461 nan 8.270 nan 0.000 0.448 312 D N 2.203 122.721 120.400 0.197 0.000 2.411 312 D HA 0.061 4.702 4.640 0.002 0.000 0.225 312 D C 0.382 176.867 176.300 0.307 0.000 1.156 312 D CA -0.152 53.952 54.000 0.173 0.000 0.874 312 D CB 0.650 41.494 40.800 0.073 0.000 1.034 312 D HN 0.355 nan 8.370 nan 0.000 0.502 313 R N 2.587 123.224 120.500 0.228 0.000 2.323 313 R HA 0.087 4.428 4.340 0.002 0.000 0.198 313 R C 0.797 177.211 176.300 0.190 0.000 0.988 313 R CA 0.174 56.406 56.100 0.221 0.000 1.041 313 R CB 0.303 30.689 30.300 0.143 0.000 0.926 313 R HN 0.310 nan 8.270 nan 0.000 0.476 314 N N -0.551 118.262 118.700 0.188 0.000 2.282 314 N HA -0.074 4.667 4.740 0.002 0.000 0.185 314 N C 0.805 176.431 175.510 0.194 0.000 1.099 314 N CA 0.344 53.487 53.050 0.155 0.000 0.878 314 N CB 0.251 38.814 38.487 0.126 0.000 0.993 314 N HN 0.381 nan 8.380 nan 0.000 0.481 315 W N 1.828 123.121 121.300 -0.011 0.000 2.526 315 W HA 0.020 4.680 4.660 -0.000 0.000 0.294 315 W C 0.281 176.719 176.519 -0.134 0.000 1.181 315 W CA 0.694 57.980 57.345 -0.099 0.000 1.373 315 W CB -0.158 29.203 29.460 -0.165 0.000 1.112 315 W HN -0.020 nan 8.180 nan 0.000 0.545 316 H N 1.610 120.761 119.070 0.136 0.000 2.679 316 H HA 0.102 4.659 4.556 0.003 0.000 0.369 316 H C -1.785 173.542 175.328 -0.000 0.000 1.178 316 H CA -0.891 55.179 56.048 0.036 0.000 1.419 316 H CB -0.021 29.798 29.762 0.095 0.000 1.458 316 H HN -0.106 nan 8.280 nan 0.000 0.605 317 P HA 0.013 nan 4.420 nan 0.000 0.271 317 P C 0.148 177.509 177.300 0.102 0.000 1.218 317 P CA -0.343 62.801 63.100 0.074 0.000 0.780 317 P CB 1.076 32.820 31.700 0.073 0.000 0.901 318 K N 1.406 121.852 120.400 0.077 0.000 2.180 318 K HA 0.275 4.596 4.320 0.002 0.000 0.251 318 K C 1.500 178.142 176.600 0.069 0.000 1.014 318 K CA -0.247 56.082 56.287 0.071 0.000 0.913 318 K CB 0.280 32.813 32.500 0.056 0.000 1.008 318 K HN 0.448 nan 8.250 nan 0.000 0.490 319 A N 1.350 124.202 122.820 0.054 0.000 1.897 319 A HA -0.071 4.250 4.320 0.002 0.000 0.215 319 A C 0.771 178.376 177.584 0.035 0.000 1.181 319 A CA 0.851 52.913 52.037 0.043 0.000 0.620 319 A CB -0.118 18.898 19.000 0.027 0.000 0.821 319 A HN 0.409 nan 8.150 nan 0.000 0.443 320 L N 2.131 123.373 121.223 0.031 0.000 2.270 320 L HA 0.420 4.761 4.340 0.002 0.000 0.286 320 L C -0.093 176.799 176.870 0.037 0.000 1.059 320 L CA 0.628 55.481 54.840 0.022 0.000 0.839 320 L CB 0.599 42.666 42.059 0.013 0.000 1.221 320 L HN 0.230 nan 8.230 nan 0.000 0.431 321 T N 2.753 117.337 114.554 0.050 0.000 3.226 321 T HA 0.384 4.735 4.350 0.002 0.000 0.378 321 T C -1.882 172.868 174.700 0.083 0.000 1.380 321 T CA -1.516 60.630 62.100 0.078 0.000 1.396 321 T CB 0.786 69.728 68.868 0.124 0.000 1.044 321 T HN 0.343 nan 8.240 nan 0.000 0.586 322 P HA -0.209 nan 4.420 nan 0.000 0.220 322 P C 1.089 178.421 177.300 0.054 0.000 1.155 322 P CA 1.393 64.512 63.100 0.032 0.000 0.880 322 P CB 0.144 31.854 31.700 0.017 0.000 0.790 323 D N -2.386 118.061 120.400 0.078 0.000 2.221 323 D HA -0.163 4.478 4.640 0.002 0.000 0.204 323 D C 0.719 177.124 176.300 0.176 0.000 0.982 323 D CA 0.923 54.976 54.000 0.088 0.000 0.857 323 D CB -0.649 40.192 40.800 0.068 0.000 0.934 323 D HN 0.256 nan 8.370 nan 0.000 0.475 324 Y N 2.511 122.851 120.300 0.065 0.000 2.751 324 Y HA 0.165 4.717 4.550 0.002 0.000 0.333 324 Y C 1.062 177.015 175.900 0.090 0.000 1.122 324 Y CA -1.188 56.996 58.100 0.140 0.000 1.367 324 Y CB -0.321 38.235 38.460 0.159 0.000 1.242 324 Y HN -0.235 nan 8.280 nan 0.000 0.505 325 K N 1.448 121.925 120.400 0.128 0.000 2.107 325 K HA -0.225 4.096 4.320 0.002 0.000 0.211 325 K C 1.609 178.122 176.600 -0.145 0.000 1.049 325 K CA 2.312 58.582 56.287 -0.028 0.000 0.927 325 K CB -0.123 32.356 32.500 -0.034 0.000 0.714 325 K HN 0.508 nan 8.250 nan 0.000 0.452 326 T N 0.763 115.143 114.554 -0.289 0.000 2.915 326 T HA -0.115 4.236 4.350 0.002 0.000 0.269 326 T C 2.063 176.537 174.700 -0.376 0.000 1.071 326 T CA 1.446 63.351 62.100 -0.326 0.000 1.132 326 T CB -0.227 68.456 68.868 -0.308 0.000 0.878 326 T HN 0.452 nan 8.240 nan 0.000 0.479 327 S N 1.384 116.753 115.700 -0.552 0.000 2.419 327 S HA -0.082 4.390 4.470 0.002 0.000 0.235 327 S C 1.986 176.502 174.600 -0.141 0.000 1.019 327 S CA 0.720 58.736 58.200 -0.306 0.000 0.982 327 S CB -0.775 62.308 63.200 -0.196 0.000 0.789 327 S HN 0.534 nan 8.310 nan 0.000 0.490 328 I N 2.191 122.691 120.570 -0.118 0.000 2.099 328 I HA -0.171 4.000 4.170 0.002 0.000 0.239 328 I C 3.041 179.126 176.117 -0.054 0.000 1.066 328 I CA 1.560 62.822 61.300 -0.064 0.000 1.324 328 I CB -0.690 37.279 38.000 -0.051 0.000 1.037 328 I HN 0.471 nan 8.210 nan 0.000 0.401 329 A N 0.323 123.106 122.820 -0.061 0.000 2.167 329 A HA -0.010 4.311 4.320 0.002 0.000 0.214 329 A C 1.832 179.389 177.584 -0.045 0.000 1.151 329 A CA 0.699 52.708 52.037 -0.046 0.000 0.735 329 A CB -0.340 18.635 19.000 -0.041 0.000 0.802 329 A HN 0.387 nan 8.150 nan 0.000 0.467 330 R N 0.438 120.901 120.500 -0.062 0.000 2.696 330 R HA 0.182 4.523 4.340 0.002 0.000 0.355 330 R C -0.498 175.780 176.300 -0.037 0.000 1.138 330 R CA 0.427 56.497 56.100 -0.050 0.000 1.059 330 R CB 0.332 30.597 30.300 -0.059 0.000 1.380 330 R HN 0.456 nan 8.270 nan 0.000 0.578 331 S N -0.185 115.497 115.700 -0.030 0.000 2.521 331 S HA 0.611 5.082 4.470 0.002 0.000 0.295 331 S C -2.589 172.007 174.600 -0.008 0.000 1.098 331 S CA -1.728 56.463 58.200 -0.014 0.000 0.999 331 S CB 2.259 65.451 63.200 -0.014 0.000 1.034 331 S HN -0.141 nan 8.310 nan 0.000 0.483 332 P HA 0.403 nan 4.420 nan 0.000 0.272 332 P C 0.324 177.626 177.300 0.002 0.000 1.230 332 P CA -0.644 62.457 63.100 0.001 0.000 0.788 332 P CB 0.503 32.206 31.700 0.005 0.000 0.949 333 R N -0.401 120.101 120.500 0.002 0.000 2.344 333 R HA 0.146 4.487 4.340 0.002 0.000 0.209 333 R C 0.327 176.630 176.300 0.006 0.000 0.886 333 R CA 0.361 56.464 56.100 0.004 0.000 1.040 333 R CB 0.230 30.531 30.300 0.001 0.000 1.114 333 R HN 0.561 nan 8.270 nan 0.000 0.547 334 Q N 0.544 120.348 119.800 0.006 0.000 2.259 334 Q HA 0.418 4.759 4.340 0.002 0.000 0.246 334 Q C -0.250 175.756 176.000 0.011 0.000 0.920 334 Q CA -0.293 55.515 55.803 0.008 0.000 0.895 334 Q CB 1.357 30.099 28.738 0.007 0.000 1.220 334 Q HN 0.053 nan 8.270 nan 0.000 0.439 335 A N 2.429 125.257 122.820 0.013 0.000 2.445 335 A HA 0.278 4.599 4.320 0.002 0.000 0.242 335 A C 0.159 177.753 177.584 0.016 0.000 1.075 335 A CA -0.399 51.647 52.037 0.016 0.000 0.777 335 A CB 0.103 19.113 19.000 0.017 0.000 1.013 335 A HN 0.699 nan 8.150 nan 0.000 0.493 336 L N 1.674 122.908 121.223 0.018 0.000 2.461 336 L HA 0.130 4.471 4.340 0.002 0.000 0.272 336 L C -0.100 176.780 176.870 0.018 0.000 1.197 336 L CA -0.317 54.533 54.840 0.017 0.000 0.836 336 L CB 0.529 42.600 42.059 0.019 0.000 1.105 336 L HN 0.414 nan 8.230 nan 0.000 0.477 337 V N 2.460 122.384 119.914 0.016 0.000 2.406 337 V HA 0.119 4.240 4.120 0.002 0.000 0.272 337 V C 0.398 176.504 176.094 0.019 0.000 1.043 337 V CA -0.303 62.007 62.300 0.017 0.000 0.915 337 V CB 1.337 33.169 31.823 0.014 0.000 0.988 337 V HN 0.803 nan 8.190 nan 0.000 0.466 338 S N 6.531 122.244 115.700 0.022 0.000 2.565 338 S HA 0.652 5.123 4.470 0.002 0.000 0.276 338 S C -0.136 174.480 174.600 0.026 0.000 1.326 338 S CA -0.329 57.887 58.200 0.026 0.000 1.045 338 S CB 0.570 63.788 63.200 0.030 0.000 0.918 338 S HN 0.691 nan 8.310 nan 0.000 0.505 339 I N -0.210 120.377 120.570 0.028 0.000 2.769 339 I HA 0.656 4.827 4.170 0.002 0.000 0.298 339 I C -2.683 173.455 176.117 0.035 0.000 1.128 339 I CA -2.681 58.636 61.300 0.028 0.000 1.031 339 I CB 1.502 39.516 38.000 0.024 0.000 1.235 339 I HN 0.333 nan 8.210 nan 0.000 0.423 340 P HA 0.216 nan 4.420 nan 0.000 0.272 340 P C -1.082 176.245 177.300 0.045 0.000 1.223 340 P CA -0.149 62.976 63.100 0.040 0.000 0.784 340 P CB 0.615 32.337 31.700 0.036 0.000 0.923 341 Q N 0.541 120.375 119.800 0.056 0.000 2.332 341 Q HA 0.377 4.718 4.340 0.002 0.000 0.263 341 Q C 0.406 176.440 176.000 0.056 0.000 0.979 341 Q CA 0.074 55.919 55.803 0.070 0.000 0.885 341 Q CB 0.667 29.468 28.738 0.104 0.000 1.218 341 Q HN 0.647 nan 8.270 nan 0.000 0.405 342 S N 1.276 117.010 115.700 0.056 0.000 2.732 342 S HA 0.377 4.848 4.470 0.002 0.000 0.293 342 S C 0.645 175.275 174.600 0.051 0.000 1.159 342 S CA -0.911 57.315 58.200 0.043 0.000 0.847 342 S CB 0.596 63.815 63.200 0.032 0.000 1.169 342 S HN 0.767 nan 8.310 nan 0.000 0.501 343 I N 1.329 121.922 120.570 0.039 0.000 2.335 343 I HA -0.180 3.991 4.170 0.002 0.000 0.251 343 I C 2.132 178.271 176.117 0.037 0.000 1.129 343 I CA 1.600 62.924 61.300 0.039 0.000 1.402 343 I CB -0.399 37.616 38.000 0.025 0.000 1.069 343 I HN 0.772 nan 8.210 nan 0.000 0.424 344 S N 0.605 116.322 115.700 0.029 0.000 2.370 344 S HA -0.217 4.255 4.470 0.002 0.000 0.226 344 S C 1.613 176.226 174.600 0.021 0.000 1.033 344 S CA 1.844 60.056 58.200 0.020 0.000 1.011 344 S CB -0.183 63.027 63.200 0.017 0.000 0.852 344 S HN 0.523 nan 8.310 nan 0.000 0.457 345 E N 0.147 120.367 120.200 0.033 0.000 2.400 345 E HA 0.048 4.399 4.350 0.002 0.000 0.195 345 E C 1.888 178.513 176.600 0.042 0.000 1.012 345 E CA 0.872 57.288 56.400 0.026 0.000 0.875 345 E CB -0.229 29.492 29.700 0.035 0.000 0.859 345 E HN 0.636 nan 8.360 nan 0.000 0.498 346 T N -2.115 112.507 114.554 0.112 0.000 3.122 346 T HA 0.128 4.479 4.350 0.002 0.000 0.250 346 T C 0.788 175.617 174.700 0.215 0.000 1.067 346 T CA 0.129 62.389 62.100 0.266 0.000 0.966 346 T CB -0.299 68.759 68.868 0.317 0.000 1.002 346 T HN 0.119 nan 8.240 nan 0.000 0.542 347 T N -1.954 112.651 114.554 0.085 0.000 2.927 347 T HA 0.831 5.182 4.350 0.002 0.000 0.286 347 T C 0.026 174.726 174.700 -0.000 0.000 1.040 347 T CA -0.474 61.658 62.100 0.052 0.000 1.010 347 T CB 1.899 70.786 68.868 0.032 0.000 1.177 347 T HN 0.593 nan 8.240 nan 0.000 0.546 348 G N 0.283 109.074 108.800 -0.016 0.000 2.451 348 G HA2 0.603 4.564 3.960 0.002 0.000 0.292 348 G HA3 0.603 4.564 3.960 0.002 0.000 0.292 348 G C -3.163 171.681 174.900 -0.094 0.000 1.427 348 G CA -1.034 44.041 45.100 -0.042 0.000 0.792 348 G HN 0.802 nan 8.290 nan 0.000 0.498 349 P HA 0.247 nan 4.420 nan 0.000 0.271 349 P C -1.082 175.914 177.300 -0.508 0.000 1.218 349 P CA -0.405 62.441 63.100 -0.423 0.000 0.780 349 P CB 1.180 32.482 31.700 -0.663 0.000 0.901 350 N N 1.914 120.302 118.700 -0.520 0.000 2.443 350 N HA 0.175 4.916 4.740 0.002 0.000 0.269 350 N C -0.545 174.715 175.510 -0.417 0.000 0.985 350 N CA -0.463 52.393 53.050 -0.323 0.000 0.921 350 N CB 0.501 38.897 38.487 -0.152 0.000 1.195 350 N HN 0.148 nan 8.380 nan 0.000 0.492 351 F N 1.508 121.469 119.950 0.017 0.000 2.664 351 F HA 0.194 4.722 4.527 0.002 0.000 0.301 351 F C 2.109 177.923 175.800 0.023 0.000 1.126 351 F CA -0.266 57.755 58.000 0.034 0.000 1.373 351 F CB 0.157 39.224 39.000 0.112 0.000 1.042 351 F HN 0.416 nan 8.300 nan 0.000 0.535 352 S N -0.640 115.058 115.700 -0.003 0.000 2.387 352 S HA -0.252 4.220 4.470 0.002 0.000 0.230 352 S C 1.348 175.834 174.600 -0.189 0.000 1.035 352 S CA 1.602 59.720 58.200 -0.136 0.000 1.014 352 S CB -0.523 62.467 63.200 -0.350 0.000 0.836 352 S HN 0.593 nan 8.310 nan 0.000 0.466 353 H N -0.479 118.641 119.070 0.083 0.000 2.526 353 H HA 0.327 4.884 4.556 0.002 0.000 0.274 353 H C 0.009 175.317 175.328 -0.033 0.000 0.999 353 H CA -0.585 55.481 56.048 0.030 0.000 1.157 353 H CB 0.071 29.838 29.762 0.008 0.000 1.407 353 H HN 0.151 nan 8.280 nan 0.000 0.568 354 L N 1.655 122.856 121.223 -0.037 0.000 2.410 354 L HA 0.215 4.557 4.340 0.002 0.000 0.273 354 L C 0.911 177.472 176.870 -0.514 0.000 1.152 354 L CA -0.033 54.622 54.840 -0.307 0.000 0.855 354 L CB 0.648 42.431 42.059 -0.461 0.000 1.129 354 L HN 0.150 nan 8.230 nan 0.000 0.463 355 G N 5.435 114.041 108.800 -0.323 0.000 2.621 355 G HA2 0.267 4.228 3.960 0.002 0.000 0.306 355 G HA3 0.267 4.228 3.960 0.002 0.000 0.306 355 G C -0.534 174.237 174.900 -0.215 0.000 0.893 355 G CA -0.395 44.597 45.100 -0.181 0.000 1.486 355 G HN 0.455 nan 8.290 nan 0.000 0.477 356 F N 1.597 121.574 119.950 0.045 0.000 2.412 356 F HA 0.457 4.985 4.527 0.002 0.000 0.348 356 F C 1.317 177.134 175.800 0.028 0.000 1.102 356 F CA -0.444 57.580 58.000 0.039 0.000 1.196 356 F CB 1.178 40.198 39.000 0.034 0.000 1.144 356 F HN 0.451 nan 8.300 nan 0.000 0.541 357 G N 0.839 109.769 108.800 0.216 0.000 2.569 357 G HA2 0.374 4.335 3.960 0.002 0.000 0.249 357 G HA3 0.374 4.335 3.960 0.002 0.000 0.249 357 G C 0.832 175.790 174.900 0.096 0.000 1.216 357 G CA -0.196 44.975 45.100 0.117 0.000 0.845 357 G HN 0.931 nan 8.290 nan 0.000 0.568 358 A N 0.390 123.182 122.820 -0.047 0.000 1.917 358 A HA -0.134 4.187 4.320 0.002 0.000 0.219 358 A C 1.604 179.051 177.584 -0.228 0.000 1.182 358 A CA 1.561 53.470 52.037 -0.213 0.000 0.633 358 A CB -0.410 18.297 19.000 -0.487 0.000 0.819 358 A HN 0.676 nan 8.150 nan 0.000 0.448 359 H N -1.086 118.091 119.070 0.179 0.000 2.486 359 H HA 0.143 4.701 4.556 0.002 0.000 0.284 359 H C 0.302 175.728 175.328 0.163 0.000 1.103 359 H CA -0.033 56.089 56.048 0.124 0.000 1.089 359 H CB 0.027 29.818 29.762 0.049 0.000 1.603 359 H HN 0.417 nan 8.280 nan 0.000 0.557 360 D N 0.560 121.161 120.400 0.335 0.000 2.158 360 D HA -0.171 4.470 4.640 0.002 0.000 0.197 360 D C 1.781 178.301 176.300 0.366 0.000 0.995 360 D CA 1.484 55.674 54.000 0.317 0.000 0.846 360 D CB -0.089 40.908 40.800 0.327 0.000 0.941 360 D HN 0.773 nan 8.370 nan 0.000 0.456 361 H N -2.617 116.580 119.070 0.212 0.000 2.586 361 H HA 0.266 4.823 4.556 0.002 0.000 0.273 361 H C -0.297 175.234 175.328 0.338 0.000 0.997 361 H CA -0.379 55.864 56.048 0.325 0.000 1.177 361 H CB 0.339 30.135 29.762 0.056 0.000 1.471 361 H HN -0.205 nan 8.280 nan 0.000 0.538 362 D N 1.194 121.468 120.400 -0.211 0.000 2.477 362 D HA 0.085 4.726 4.640 0.002 0.000 0.239 362 D C 0.457 176.764 176.300 0.012 0.000 1.102 362 D CA -0.586 53.322 54.000 -0.153 0.000 0.901 362 D CB 0.902 41.541 40.800 -0.267 0.000 1.026 362 D HN 0.216 nan 8.370 nan 0.000 0.515 363 L N 3.056 124.319 121.223 0.067 0.000 2.549 363 L HA -0.059 4.282 4.340 0.002 0.000 0.229 363 L C 1.953 178.890 176.870 0.112 0.000 1.158 363 L CA 0.591 55.457 54.840 0.042 0.000 0.842 363 L CB -0.302 41.765 42.059 0.013 0.000 0.952 363 L HN 0.429 nan 8.230 nan 0.000 0.452 364 L N -1.482 119.804 121.223 0.104 0.000 2.240 364 L HA -0.024 4.317 4.340 0.002 0.000 0.211 364 L C 1.833 178.723 176.870 0.033 0.000 1.106 364 L CA 1.544 56.443 54.840 0.099 0.000 0.793 364 L CB -0.191 41.907 42.059 0.065 0.000 0.927 364 L HN 0.206 nan 8.230 nan 0.000 0.446 365 L N -1.010 120.189 121.223 -0.040 0.000 2.781 365 L HA 0.153 4.494 4.340 0.002 0.000 0.245 365 L C 1.332 178.164 176.870 -0.063 0.000 1.118 365 L CA 0.085 54.843 54.840 -0.137 0.000 0.918 365 L CB -0.208 41.568 42.059 -0.472 0.000 1.246 365 L HN 0.292 nan 8.230 nan 0.000 0.526 366 N N 0.278 118.999 118.700 0.035 0.000 2.521 366 N HA -0.080 4.661 4.740 0.002 0.000 0.188 366 N C 0.112 175.706 175.510 0.140 0.000 1.146 366 N CA 0.359 53.472 53.050 0.106 0.000 0.893 366 N CB 0.046 38.617 38.487 0.140 0.000 0.975 366 N HN 0.191 nan 8.380 nan 0.000 0.451 372 L N 1.598 122.845 121.223 0.040 0.000 2.325 372 L HA 0.663 5.005 4.340 0.002 0.000 0.279 372 L C -1.785 175.124 176.870 0.065 0.000 1.054 372 L CA -2.269 52.601 54.840 0.049 0.000 0.804 372 L CB 1.225 43.300 42.059 0.027 0.000 1.200 372 L HN 0.332 nan 8.230 nan 0.000 0.436 373 P HA 0.241 nan 4.420 nan 0.000 0.272 373 P C -0.555 176.742 177.300 -0.004 0.000 1.230 373 P CA -0.147 63.002 63.100 0.083 0.000 0.788 373 P CB 0.603 32.407 31.700 0.173 0.000 0.949 374 I N 0.692 121.234 120.570 -0.047 0.000 2.396 374 I HA 0.629 4.800 4.170 0.002 0.000 0.292 374 I C 1.012 177.050 176.117 -0.132 0.000 0.999 374 I CA 0.631 61.891 61.300 -0.068 0.000 1.310 374 I CB 0.805 38.773 38.000 -0.054 0.000 1.404 374 I HN 0.623 nan 8.210 nan 0.000 0.496 375 G N 4.410 113.143 108.800 -0.112 0.000 2.369 375 G HA2 0.004 3.965 3.960 0.002 0.000 0.307 375 G HA3 0.004 3.965 3.960 0.002 0.000 0.307 375 G C -1.404 173.432 174.900 -0.107 0.000 1.327 375 G CA -1.004 44.008 45.100 -0.147 0.000 0.963 375 G HN 0.534 nan 8.290 nan 0.000 0.590 376 E N 0.848 120.977 120.200 -0.118 0.000 2.220 376 E HA 0.266 4.617 4.350 0.002 0.000 0.272 376 E C 0.397 176.970 176.600 -0.044 0.000 1.099 376 E CA -0.096 56.260 56.400 -0.073 0.000 0.907 376 E CB 0.690 30.338 29.700 -0.086 0.000 1.022 376 E HN 0.358 nan 8.360 nan 0.000 0.428 377 R N 3.497 123.992 120.500 -0.008 0.000 2.421 377 R HA 0.253 4.594 4.340 0.002 0.000 0.305 377 R C 0.261 176.602 176.300 0.068 0.000 1.039 377 R CA 0.234 56.350 56.100 0.028 0.000 1.003 377 R CB -0.107 30.211 30.300 0.030 0.000 0.959 377 R HN 0.534 nan 8.270 nan 0.000 0.427 378 I N -0.819 119.814 120.570 0.106 0.000 2.894 378 I HA 0.511 4.682 4.170 0.002 0.000 0.302 378 I C -0.791 175.449 176.117 0.205 0.000 1.188 378 I CA -1.237 60.170 61.300 0.178 0.000 1.014 378 I CB 2.075 40.239 38.000 0.273 0.000 1.242 378 I HN 0.388 nan 8.210 nan 0.000 0.430 379 I N 4.378 125.080 120.570 0.221 0.000 2.359 379 I HA 0.448 4.619 4.170 0.002 0.000 0.294 379 I C -0.691 175.613 176.117 0.312 0.000 0.987 379 I CA -1.034 60.402 61.300 0.228 0.000 1.225 379 I CB 1.952 40.043 38.000 0.153 0.000 1.366 379 I HN 0.314 nan 8.210 nan 0.000 0.466 380 V N 6.157 126.296 119.914 0.374 0.000 2.350 380 V HA 0.774 4.895 4.120 0.002 0.000 0.285 380 V C 0.065 176.400 176.094 0.401 0.000 1.014 380 V CA -0.307 62.269 62.300 0.460 0.000 0.831 380 V CB 1.132 33.296 31.823 0.568 0.000 1.000 380 V HN 0.857 nan 8.190 nan 0.000 0.433 381 A N 3.589 126.515 122.820 0.177 0.000 2.556 381 A HA 1.076 5.397 4.320 0.002 0.000 0.294 381 A C -0.055 177.347 177.584 -0.302 0.000 1.091 381 A CA -0.033 51.861 52.037 -0.237 0.000 0.704 381 A CB 2.256 21.194 19.000 -0.103 0.000 1.300 381 A HN 1.423 nan 8.150 nan 0.000 0.406 382 G N -0.309 108.060 108.800 -0.718 0.000 2.348 382 G HA2 0.550 4.511 3.960 0.002 0.000 0.296 382 G HA3 0.550 4.511 3.960 0.002 0.000 0.296 382 G C -1.570 173.227 174.900 -0.172 0.000 1.258 382 G CA -0.646 44.318 45.100 -0.228 0.000 0.868 382 G HN 0.775 nan 8.290 nan 0.000 0.488 383 R N -0.942 119.512 120.500 -0.077 0.000 2.744 383 R HA 0.670 5.011 4.340 0.002 0.000 0.279 383 R C -1.350 174.906 176.300 -0.073 0.000 0.977 383 R CA -0.591 55.357 56.100 -0.253 0.000 0.906 383 R CB 2.425 32.379 30.300 -0.577 0.000 1.197 383 R HN 0.393 nan 8.270 nan 0.000 0.463 384 V N 4.945 124.825 119.914 -0.058 0.000 2.370 384 V HA 0.453 4.574 4.120 0.002 0.000 0.283 384 V C -0.105 175.950 176.094 -0.066 0.000 1.023 384 V CA -0.501 61.778 62.300 -0.035 0.000 0.857 384 V CB 1.283 33.118 31.823 0.019 0.000 0.985 384 V HN 0.591 nan 8.190 nan 0.000 0.443 385 V N 1.491 121.370 119.914 -0.058 0.000 3.160 385 V HA 0.845 4.966 4.120 0.002 0.000 0.310 385 V C -0.843 175.249 176.094 -0.003 0.000 1.181 385 V CA -0.889 61.391 62.300 -0.034 0.000 1.047 385 V CB 2.319 34.112 31.823 -0.050 0.000 1.068 385 V HN 0.773 nan 8.190 nan 0.000 0.441 386 D N 0.530 120.949 120.400 0.031 0.000 2.437 386 D HA 0.298 4.939 4.640 0.002 0.000 0.259 386 D C 0.800 177.093 176.300 -0.012 0.000 1.118 386 D CA -0.403 53.628 54.000 0.051 0.000 1.017 386 D CB 1.203 42.085 40.800 0.136 0.000 1.120 386 D HN 0.639 nan 8.370 nan 0.000 0.541 387 Q N -1.065 118.678 119.800 -0.095 0.000 2.234 387 Q HA -0.181 4.160 4.340 0.002 0.000 0.206 387 Q C 1.010 176.842 176.000 -0.281 0.000 0.980 387 Q CA 1.391 57.053 55.803 -0.236 0.000 0.869 387 Q CB -0.385 28.149 28.738 -0.340 0.000 0.912 387 Q HN 0.538 nan 8.270 nan 0.000 0.436 388 Y N -0.607 119.684 120.300 -0.015 0.000 2.529 388 Y HA 0.152 4.704 4.550 0.002 0.000 0.290 388 Y C 1.544 177.432 175.900 -0.020 0.000 1.177 388 Y CA 0.559 58.648 58.100 -0.019 0.000 1.305 388 Y CB 0.198 38.647 38.460 -0.019 0.000 1.047 388 Y HN 0.195 nan 8.280 nan 0.000 0.522 389 G N 0.673 109.522 108.800 0.082 0.000 2.147 389 G HA2 -0.317 3.644 3.960 0.002 0.000 0.244 389 G HA3 -0.317 3.644 3.960 0.002 0.000 0.244 389 G C 0.234 175.161 174.900 0.045 0.000 1.005 389 G CA 0.161 45.285 45.100 0.040 0.000 0.713 389 G HN 0.357 nan 8.290 nan 0.000 0.515 390 K N 0.837 121.282 120.400 0.075 0.000 2.201 390 K HA 0.524 4.846 4.320 0.002 0.000 0.278 390 K C -2.319 174.296 176.600 0.026 0.000 1.027 390 K CA -2.021 54.297 56.287 0.051 0.000 0.909 390 K CB 1.436 33.977 32.500 0.069 0.000 1.062 390 K HN 0.009 nan 8.250 nan 0.000 0.465 391 P HA -0.041 nan 4.420 nan 0.000 0.268 391 P C -0.987 176.316 177.300 0.005 0.000 1.208 391 P CA -0.340 62.745 63.100 -0.025 0.000 0.777 391 P CB 0.577 32.259 31.700 -0.029 0.000 0.875 392 V N 4.168 124.082 119.914 0.000 0.000 2.266 392 V HA 0.274 4.395 4.120 0.002 0.000 0.271 392 V C -1.929 174.185 176.094 0.033 0.000 1.032 392 V CA -1.761 60.559 62.300 0.034 0.000 0.806 392 V CB 0.894 32.746 31.823 0.049 0.000 1.052 392 V HN 0.565 nan 8.190 nan 0.000 0.449 393 P HA 0.244 nan 4.420 nan 0.000 0.276 393 P C -0.054 177.277 177.300 0.052 0.000 1.244 393 P CA -0.267 62.857 63.100 0.040 0.000 0.801 393 P CB 0.483 32.205 31.700 0.036 0.000 1.006 394 N N -2.403 116.328 118.700 0.052 0.000 2.714 394 N HA -0.158 4.583 4.740 0.002 0.000 0.252 394 N C -0.264 175.308 175.510 0.104 0.000 1.014 394 N CA 0.597 53.685 53.050 0.064 0.000 0.735 394 N CB -1.398 37.117 38.487 0.048 0.000 0.924 394 N HN 0.468 nan 8.380 nan 0.000 0.540 395 T N 0.298 114.915 114.554 0.105 0.000 2.918 395 T HA 0.533 4.884 4.350 0.002 0.000 0.286 395 T C -0.540 174.248 174.700 0.146 0.000 1.026 395 T CA -0.739 61.448 62.100 0.146 0.000 1.031 395 T CB 1.187 70.121 68.868 0.110 0.000 1.046 395 T HN 0.204 nan 8.240 nan 0.000 0.479 396 L N 5.622 126.963 121.223 0.196 0.000 2.281 396 L HA 0.568 4.909 4.340 0.002 0.000 0.285 396 L C -1.005 175.907 176.870 0.071 0.000 1.074 396 L CA 0.050 54.952 54.840 0.104 0.000 0.817 396 L CB 0.537 42.560 42.059 -0.061 0.000 1.168 396 L HN 0.375 nan 8.230 nan 0.000 0.434 397 V N 5.146 125.104 119.914 0.074 0.000 2.378 397 V HA 0.509 4.630 4.120 0.002 0.000 0.288 397 V C -0.278 175.943 176.094 0.212 0.000 1.016 397 V CA -0.717 61.657 62.300 0.124 0.000 0.840 397 V CB 1.334 33.193 31.823 0.060 0.000 0.994 397 V HN 0.762 nan 8.190 nan 0.000 0.431 398 E N 5.022 125.301 120.200 0.131 0.000 2.227 398 E HA 0.847 5.198 4.350 0.002 0.000 0.268 398 E C -0.738 175.786 176.600 -0.127 0.000 0.907 398 E CA -0.853 55.594 56.400 0.080 0.000 0.786 398 E CB 2.480 32.239 29.700 0.098 0.000 1.191 398 E HN 0.759 nan 8.360 nan 0.000 0.411 399 M N 0.290 119.722 119.600 -0.280 0.000 2.520 399 M HA 0.747 5.229 4.480 0.002 0.000 0.283 399 M C -1.959 174.275 176.300 -0.110 0.000 1.237 399 M CA -0.716 54.233 55.300 -0.586 0.000 0.885 399 M CB 1.364 33.087 32.600 -1.463 0.000 1.727 399 M HN 0.593 nan 8.290 nan 0.000 0.468 400 W N 0.831 121.985 121.300 -0.244 0.000 3.167 400 W HA 0.846 5.508 4.660 0.003 0.000 0.324 400 W C -1.936 174.631 176.519 0.079 0.000 1.230 400 W CA -0.405 56.895 57.345 -0.076 0.000 1.184 400 W CB 0.890 30.329 29.460 -0.035 0.000 1.414 400 W HN 1.180 nan 8.180 nan 0.000 0.551 401 Q N 1.819 121.738 119.800 0.199 0.000 2.738 401 Q HA 0.784 5.125 4.340 0.002 0.000 0.301 401 Q C -1.329 174.677 176.000 0.011 0.000 0.901 401 Q CA -1.214 54.642 55.803 0.089 0.000 0.756 401 Q CB 1.520 30.240 28.738 -0.030 0.000 1.463 401 Q HN 0.936 nan 8.270 nan 0.000 0.432 402 A N 1.119 123.645 122.820 -0.490 0.000 2.246 402 A HA 0.569 4.890 4.320 0.002 0.000 0.291 402 A C -0.184 177.258 177.584 -0.236 0.000 1.103 402 A CA -0.063 51.546 52.037 -0.713 0.000 0.844 402 A CB 0.041 18.419 19.000 -1.037 0.000 1.136 402 A HN 0.829 nan 8.150 nan 0.000 0.500 403 N N -0.526 118.030 118.700 -0.240 0.000 2.374 403 N HA 0.383 5.125 4.740 0.002 0.000 0.284 403 N C 0.918 176.196 175.510 -0.387 0.000 1.280 403 N CA 0.209 52.988 53.050 -0.452 0.000 0.963 403 N CB -0.017 38.296 38.487 -0.290 0.000 1.141 403 N HN 0.618 nan 8.380 nan 0.000 0.565 404 A N -1.453 121.120 122.820 -0.411 0.000 2.076 404 A HA 0.020 4.341 4.320 0.002 0.000 0.220 404 A C 1.768 179.264 177.584 -0.147 0.000 1.160 404 A CA 1.730 53.604 52.037 -0.272 0.000 0.653 404 A CB -1.462 17.384 19.000 -0.255 0.000 0.801 404 A HN 0.825 nan 8.150 nan 0.000 0.455 405 G N -2.636 106.106 108.800 -0.096 0.000 3.088 405 G HA2 0.388 4.349 3.960 0.002 0.000 0.217 405 G HA3 0.388 4.349 3.960 0.002 0.000 0.217 405 G C 1.079 176.065 174.900 0.143 0.000 1.159 405 G CA 0.487 45.596 45.100 0.015 0.000 0.760 405 G HN 1.591 nan 8.290 nan 0.000 0.550 406 G N -0.339 108.484 108.800 0.039 0.000 2.141 406 G HA2 -0.255 3.706 3.960 0.002 0.000 0.242 406 G HA3 -0.255 3.706 3.960 0.002 0.000 0.242 406 G C 0.399 175.269 174.900 -0.051 0.000 0.982 406 G CA 0.244 45.389 45.100 0.074 0.000 0.662 406 G HN 0.685 nan 8.290 nan 0.000 0.527 407 R N 0.035 120.514 120.500 -0.034 0.000 2.308 407 R HA 0.652 4.993 4.340 0.002 0.000 0.305 407 R C -0.576 175.636 176.300 -0.147 0.000 1.053 407 R CA -0.729 55.368 56.100 -0.006 0.000 0.957 407 R CB 0.086 30.399 30.300 0.022 0.000 1.022 407 R HN 0.159 nan 8.270 nan 0.000 0.461 408 Y N 2.425 122.697 120.300 -0.046 0.000 2.361 408 Y HA 0.374 4.925 4.550 0.002 0.000 0.332 408 Y C 0.680 176.592 175.900 0.019 0.000 1.101 408 Y CA -0.509 57.577 58.100 -0.023 0.000 1.137 408 Y CB 1.453 39.874 38.460 -0.065 0.000 1.207 408 Y HN 0.423 nan 8.280 nan 0.000 0.463 409 R N 4.097 124.708 120.500 0.184 0.000 3.235 409 R HA 0.163 4.504 4.340 0.002 0.000 0.232 409 R C -1.424 174.945 176.300 0.114 0.000 1.475 409 R CA 0.045 56.186 56.100 0.069 0.000 1.405 409 R CB -0.456 29.784 30.300 -0.100 0.000 1.266 409 R HN 0.702 nan 8.270 nan 0.000 0.650 410 H N 2.043 121.131 119.070 0.031 0.000 3.086 410 H HA 0.126 4.683 4.556 0.002 0.000 0.353 410 H C -0.096 175.234 175.328 0.002 0.000 1.134 410 H CA -0.644 55.401 56.048 -0.006 0.000 1.248 410 H CB 1.425 31.162 29.762 -0.042 0.000 1.878 410 H HN 0.323 nan 8.280 nan 0.000 0.527 411 K N 2.339 122.836 120.400 0.161 0.000 2.071 411 K HA -0.257 4.064 4.320 0.002 0.000 0.217 411 K C 1.107 177.844 176.600 0.228 0.000 1.054 411 K CA 2.443 58.822 56.287 0.154 0.000 0.937 411 K CB -0.049 32.494 32.500 0.072 0.000 0.719 411 K HN 0.595 nan 8.250 nan 0.000 0.454 412 N N 0.669 119.601 118.700 0.386 0.000 2.550 412 N HA -0.098 4.643 4.740 0.002 0.000 0.186 412 N C 0.019 175.552 175.510 0.038 0.000 1.110 412 N CA -0.091 53.023 53.050 0.107 0.000 0.912 412 N CB 0.059 38.544 38.487 -0.004 0.000 0.968 412 N HN 0.143 nan 8.380 nan 0.000 0.448 413 D N 0.873 121.317 120.400 0.074 0.000 2.365 413 D HA 0.086 4.727 4.640 0.002 0.000 0.237 413 D C 0.222 176.588 176.300 0.110 0.000 1.190 413 D CA -0.252 53.797 54.000 0.082 0.000 0.867 413 D CB 0.495 41.369 40.800 0.123 0.000 1.050 413 D HN -0.109 nan 8.370 nan 0.000 0.491 414 R N 3.039 123.606 120.500 0.112 0.000 2.466 414 R HA 0.068 4.409 4.340 0.002 0.000 0.279 414 R C -0.178 176.217 176.300 0.157 0.000 0.976 414 R CA -0.621 55.544 56.100 0.109 0.000 1.081 414 R CB -1.268 29.081 30.300 0.082 0.000 1.215 414 R HN 0.446 nan 8.270 nan 0.000 0.546 415 Y N 2.301 122.629 120.300 0.045 0.000 2.497 415 Y HA -0.050 4.501 4.550 0.002 0.000 0.334 415 Y C 1.683 177.611 175.900 0.047 0.000 1.199 415 Y CA -0.673 57.458 58.100 0.051 0.000 1.425 415 Y CB 0.818 39.318 38.460 0.067 0.000 1.291 415 Y HN 0.086 nan 8.280 nan 0.000 0.562 416 L N 3.474 124.477 121.223 -0.367 0.000 2.456 416 L HA 0.210 4.551 4.340 0.002 0.000 0.224 416 L C 0.658 177.253 176.870 -0.459 0.000 1.148 416 L CA 0.845 55.477 54.840 -0.347 0.000 0.825 416 L CB -1.082 40.864 42.059 -0.188 0.000 0.937 416 L HN 0.662 nan 8.230 nan 0.000 0.450 417 A N 2.501 124.839 122.820 -0.804 0.000 2.477 417 A HA 0.465 4.786 4.320 0.002 0.000 0.246 417 A C -2.096 175.376 177.584 -0.187 0.000 1.078 417 A CA -1.071 50.721 52.037 -0.408 0.000 0.770 417 A CB -0.483 18.329 19.000 -0.312 0.000 1.011 417 A HN 0.290 nan 8.150 nan 0.000 0.494 418 P HA 0.265 nan 4.420 nan 0.000 0.274 418 P C -0.323 176.961 177.300 -0.027 0.000 1.246 418 P CA -0.288 62.780 63.100 -0.054 0.000 0.795 418 P CB 0.648 32.325 31.700 -0.039 0.000 1.006 419 L N 0.923 122.146 121.223 -0.000 0.000 2.453 419 L HA 0.208 4.549 4.340 0.002 0.000 0.261 419 L C 0.960 177.848 176.870 0.030 0.000 1.179 419 L CA 0.064 54.916 54.840 0.021 0.000 0.813 419 L CB 0.083 42.164 42.059 0.036 0.000 1.110 419 L HN 0.391 nan 8.230 nan 0.000 0.466 420 D N 2.506 122.938 120.400 0.052 0.000 2.349 420 D HA 0.205 4.846 4.640 0.002 0.000 0.232 420 D C -1.669 174.723 176.300 0.154 0.000 1.071 420 D CA -2.190 51.857 54.000 0.078 0.000 0.832 420 D CB 1.776 42.608 40.800 0.052 0.000 1.086 420 D HN 0.153 nan 8.370 nan 0.000 0.504 421 P HA -0.121 nan 4.420 nan 0.000 0.218 421 P C -0.015 177.492 177.300 0.345 0.000 1.146 421 P CA 0.969 64.202 63.100 0.222 0.000 0.813 421 P CB 0.305 32.081 31.700 0.126 0.000 0.778 422 N N -1.921 116.959 118.700 0.301 0.000 2.238 422 N HA 0.170 4.912 4.740 0.002 0.000 0.222 422 N C -0.676 175.111 175.510 0.461 0.000 1.133 422 N CA -0.273 52.987 53.050 0.350 0.000 0.854 422 N CB -0.021 38.579 38.487 0.188 0.000 1.041 422 N HN 0.062 nan 8.380 nan 0.000 0.510 423 F N -0.263 119.791 119.950 0.173 0.000 2.539 423 F HA 0.530 5.058 4.527 0.002 0.000 0.328 423 F C 0.986 176.408 175.800 -0.629 0.000 1.148 423 F CA -0.939 57.003 58.000 -0.097 0.000 0.940 423 F CB 1.244 40.192 39.000 -0.087 0.000 1.194 423 F HN -0.066 nan 8.300 nan 0.000 0.438 424 G N 2.132 110.223 108.800 -1.181 0.000 2.471 424 G HA2 0.346 4.307 3.960 0.002 0.000 0.211 424 G HA3 0.346 4.307 3.960 0.002 0.000 0.211 424 G C 0.990 175.356 174.900 -0.890 0.000 1.194 424 G CA 0.345 44.682 45.100 -1.272 0.000 0.816 424 G HN 1.678 nan 8.290 nan 0.000 0.545 425 G N -1.431 106.698 108.800 -1.118 0.000 2.141 425 G HA2 -0.002 3.959 3.960 0.002 0.000 0.195 425 G HA3 -0.002 3.959 3.960 0.002 0.000 0.195 425 G C -0.253 174.504 174.900 -0.237 0.000 1.012 425 G CA -0.036 44.626 45.100 -0.729 0.000 0.696 425 G HN 1.078 nan 8.290 nan 0.000 0.508 426 V N -0.550 119.231 119.914 -0.222 0.000 2.656 426 V HA 0.976 5.097 4.120 0.002 0.000 0.307 426 V C 0.590 176.646 176.094 -0.064 0.000 1.051 426 V CA -0.081 62.175 62.300 -0.074 0.000 0.893 426 V CB 1.870 33.669 31.823 -0.040 0.000 0.999 426 V HN 1.208 nan 8.190 nan 0.000 0.426 427 G N 3.382 112.142 108.800 -0.067 0.000 2.690 427 G HA2 0.843 4.805 3.960 0.002 0.000 0.293 427 G HA3 0.843 4.805 3.960 0.002 0.000 0.293 427 G C -1.387 173.618 174.900 0.175 0.000 1.399 427 G CA -1.018 44.116 45.100 0.057 0.000 0.890 427 G HN 0.895 nan 8.290 nan 0.000 0.485 428 R N -1.437 119.327 120.500 0.440 0.000 2.626 428 R HA 0.775 5.116 4.340 0.002 0.000 0.274 428 R C -1.499 174.969 176.300 0.280 0.000 1.031 428 R CA -0.835 55.499 56.100 0.389 0.000 0.898 428 R CB 1.462 31.935 30.300 0.288 0.000 1.222 428 R HN 0.827 nan 8.270 nan 0.000 0.455 429 C N 3.002 122.330 119.300 0.045 0.000 2.985 429 C HA 0.597 5.059 4.460 0.002 0.000 0.332 429 C C -1.507 173.304 174.990 -0.299 0.000 1.164 429 C CA -0.759 58.071 59.018 -0.312 0.000 1.347 429 C CB 1.659 29.061 27.740 -0.563 0.000 1.764 429 C HN 0.911 nan 8.230 nan 0.000 0.489 430 L N 5.378 126.321 121.223 -0.466 0.000 2.275 430 L HA 0.599 4.940 4.340 0.002 0.000 0.288 430 L C 1.020 177.818 176.870 -0.119 0.000 1.046 430 L CA 0.649 55.343 54.840 -0.244 0.000 0.805 430 L CB 1.707 43.589 42.059 -0.294 0.000 1.193 430 L HN 0.947 nan 8.230 nan 0.000 0.426 431 T N 0.505 115.056 114.554 -0.005 0.000 2.903 431 T HA 0.274 4.625 4.350 0.002 0.000 0.314 431 T C 0.101 174.817 174.700 0.027 0.000 1.078 431 T CA -0.568 61.561 62.100 0.048 0.000 1.114 431 T CB 0.410 69.327 68.868 0.082 0.000 0.987 431 T HN 0.675 nan 8.240 nan 0.000 0.548 432 D N 1.126 121.555 120.400 0.049 0.000 2.440 432 D HA 0.225 4.866 4.640 0.002 0.000 0.269 432 D C 1.442 177.779 176.300 0.062 0.000 1.249 432 D CA -0.637 53.391 54.000 0.046 0.000 1.055 432 D CB -0.185 40.650 40.800 0.059 0.000 1.104 432 D HN 0.403 nan 8.370 nan 0.000 0.561 433 S N -1.025 114.711 115.700 0.059 0.000 2.392 433 S HA -0.202 4.270 4.470 0.002 0.000 0.232 433 S C 1.041 175.681 174.600 0.067 0.000 1.041 433 S CA 1.527 59.760 58.200 0.055 0.000 1.026 433 S CB -0.371 62.860 63.200 0.051 0.000 0.845 433 S HN 0.558 nan 8.310 nan 0.000 0.465 434 D N 0.097 120.565 120.400 0.113 0.000 2.342 434 D HA 0.253 4.894 4.640 0.002 0.000 0.221 434 D C 1.261 177.541 176.300 -0.035 0.000 1.101 434 D CA 0.522 54.597 54.000 0.125 0.000 0.837 434 D CB 0.269 41.285 40.800 0.359 0.000 0.938 434 D HN 0.506 nan 8.370 nan 0.000 0.508 435 G N 1.024 109.810 108.800 -0.022 0.000 2.155 435 G HA2 -0.310 3.651 3.960 0.002 0.000 0.257 435 G HA3 -0.310 3.651 3.960 0.002 0.000 0.257 435 G C 0.009 174.822 174.900 -0.145 0.000 0.983 435 G CA 0.063 45.108 45.100 -0.091 0.000 0.676 435 G HN 0.321 nan 8.290 nan 0.000 0.528 436 Y N -0.119 120.202 120.300 0.034 0.000 2.301 436 Y HA 0.590 5.141 4.550 0.002 0.000 0.325 436 Y C 0.661 176.582 175.900 0.035 0.000 1.203 436 Y CA -0.095 58.005 58.100 0.000 0.000 1.255 436 Y CB 0.783 39.206 38.460 -0.062 0.000 1.232 436 Y HN 0.449 nan 8.280 nan 0.000 0.501 437 Y N -1.008 119.362 120.300 0.117 0.000 2.615 437 Y HA 0.826 5.376 4.550 0.002 0.000 0.341 437 Y C -1.045 174.838 175.900 -0.028 0.000 1.089 437 Y CA -1.446 56.627 58.100 -0.045 0.000 1.049 437 Y CB 1.727 40.137 38.460 -0.083 0.000 1.296 437 Y HN 0.496 nan 8.280 nan 0.000 0.470 438 S N 1.251 116.863 115.700 -0.148 0.000 2.537 438 S HA 0.814 5.285 4.470 0.002 0.000 0.271 438 S C -1.971 172.559 174.600 -0.116 0.000 1.148 438 S CA -0.719 57.420 58.200 -0.102 0.000 0.868 438 S CB 1.232 64.409 63.200 -0.038 0.000 1.115 438 S HN 0.650 nan 8.310 nan 0.000 0.461 439 F N 0.756 120.904 119.950 0.331 0.000 2.599 439 F HA 0.710 5.237 4.527 0.002 0.000 0.311 439 F C 0.221 176.138 175.800 0.195 0.000 1.076 439 F CA -0.755 57.411 58.000 0.277 0.000 0.937 439 F CB 2.133 41.289 39.000 0.259 0.000 1.282 439 F HN 0.730 nan 8.300 nan 0.000 0.460 440 R N 1.360 122.062 120.500 0.337 0.000 2.480 440 R HA 0.738 5.079 4.340 0.002 0.000 0.306 440 R C -1.147 175.275 176.300 0.204 0.000 0.958 440 R CA 0.041 56.269 56.100 0.212 0.000 0.861 440 R CB 2.014 32.385 30.300 0.118 0.000 1.171 440 R HN 0.917 nan 8.270 nan 0.000 0.445 441 T N 2.828 117.503 114.554 0.201 0.000 2.630 441 T HA 0.473 4.825 4.350 0.002 0.000 0.300 441 T C -1.502 173.280 174.700 0.137 0.000 1.261 441 T CA -0.534 61.699 62.100 0.221 0.000 1.060 441 T CB 0.666 69.671 68.868 0.229 0.000 1.670 441 T HN 0.532 nan 8.240 nan 0.000 0.473 442 I N 0.066 120.675 120.570 0.065 0.000 2.603 442 I HA 0.705 4.876 4.170 0.002 0.000 0.300 442 I C -0.239 175.773 176.117 -0.175 0.000 1.017 442 I CA -0.965 60.264 61.300 -0.118 0.000 1.098 442 I CB 1.412 39.239 38.000 -0.288 0.000 1.279 442 I HN 0.568 nan 8.210 nan 0.000 0.437 443 K N 5.921 126.189 120.400 -0.220 0.000 2.412 443 K HA 0.319 4.640 4.320 0.002 0.000 0.281 443 K C -2.243 174.124 176.600 -0.388 0.000 1.027 443 K CA -1.349 54.700 56.287 -0.397 0.000 0.989 443 K CB 0.484 32.666 32.500 -0.530 0.000 0.935 443 K HN 0.546 nan 8.250 nan 0.000 0.475 444 P HA 0.113 nan 4.420 nan 0.000 0.274 444 P C -0.435 176.712 177.300 -0.256 0.000 1.237 444 P CA -0.434 62.488 63.100 -0.296 0.000 0.793 444 P CB 1.090 32.638 31.700 -0.253 0.000 0.977 445 G N 1.368 110.071 108.800 -0.162 0.000 2.437 445 G HA2 0.560 4.521 3.960 0.002 0.000 0.319 445 G HA3 0.560 4.521 3.960 0.002 0.000 0.319 445 G C -2.650 172.299 174.900 0.081 0.000 1.158 445 G CA -1.612 43.458 45.100 -0.051 0.000 0.899 445 G HN 0.315 nan 8.290 nan 0.000 0.502 446 P HA 0.300 nan 4.420 nan 0.000 0.274 446 P C -1.233 176.292 177.300 0.376 0.000 1.260 446 P CA -0.043 63.176 63.100 0.199 0.000 0.793 446 P CB 0.338 32.148 31.700 0.184 0.000 1.048 447 Y N -4.104 116.350 120.300 0.256 0.000 2.565 447 Y HA 0.588 5.140 4.550 0.002 0.000 0.330 447 Y C -3.202 172.572 175.900 -0.209 0.000 1.150 447 Y CA -3.077 55.013 58.100 -0.017 0.000 1.055 447 Y CB 0.437 38.806 38.460 -0.152 0.000 1.337 447 Y HN 0.169 nan 8.280 nan 0.000 0.457 448 P HA 0.180 nan 4.420 nan 0.000 0.274 448 P C -1.063 176.120 177.300 -0.196 0.000 1.231 448 P CA 0.317 62.784 63.100 -1.056 0.000 0.790 448 P CB 1.048 31.851 31.700 -1.494 0.000 0.951 449 W N 1.519 122.566 121.300 -0.421 0.000 3.167 449 W HA 0.391 5.051 4.660 0.001 0.000 0.324 449 W C -0.961 175.471 176.519 -0.146 0.000 1.230 449 W CA -1.214 56.035 57.345 -0.159 0.000 1.184 449 W CB 0.526 29.960 29.460 -0.043 0.000 1.414 449 W HN 0.233 nan 8.180 nan 0.000 0.551 450 R N 2.882 123.313 120.500 -0.115 0.000 3.710 450 R HA 0.057 4.399 4.340 0.002 0.000 0.201 450 R C 0.069 176.123 176.300 -0.410 0.000 1.641 450 R CA 0.105 56.060 56.100 -0.242 0.000 1.390 450 R CB -0.210 30.040 30.300 -0.083 0.000 1.341 450 R HN 0.467 nan 8.270 nan 0.000 0.728 451 N N 0.727 118.947 118.700 -0.800 0.000 2.514 451 N HA 0.102 4.843 4.740 0.002 0.000 0.232 451 N C 0.736 175.983 175.510 -0.439 0.000 1.107 451 N CA 0.500 53.075 53.050 -0.792 0.000 1.174 451 N CB 0.045 37.574 38.487 -1.597 0.000 1.545 451 N HN 0.329 nan 8.380 nan 0.000 0.591 452 G N -0.507 108.033 108.800 -0.432 0.000 2.588 452 G HA2 0.303 4.265 3.960 0.002 0.000 0.281 452 G HA3 0.303 4.265 3.960 0.002 0.000 0.281 452 G C -1.804 172.957 174.900 -0.231 0.000 1.236 452 G CA -0.708 44.250 45.100 -0.238 0.000 0.969 452 G HN 0.315 nan 8.290 nan 0.000 0.504 453 P HA -0.001 nan 4.420 nan 0.000 0.223 453 P C 0.513 177.760 177.300 -0.089 0.000 1.151 453 P CA 0.983 64.021 63.100 -0.104 0.000 0.787 453 P CB 0.366 32.032 31.700 -0.056 0.000 0.788 454 N N -0.315 118.340 118.700 -0.074 0.000 2.646 454 N HA 0.077 4.818 4.740 0.002 0.000 0.303 454 N C -1.352 174.180 175.510 0.037 0.000 1.921 454 N CA -0.181 52.884 53.050 0.025 0.000 0.872 454 N CB -0.256 38.311 38.487 0.133 0.000 1.327 454 N HN -0.257 nan 8.380 nan 0.000 0.492 455 D N 0.226 120.501 120.400 -0.209 0.000 2.210 455 D HA 0.328 4.969 4.640 0.002 0.000 0.249 455 D C -0.636 175.540 176.300 -0.207 0.000 1.062 455 D CA 0.313 54.199 54.000 -0.191 0.000 0.891 455 D CB 0.681 41.151 40.800 -0.550 0.000 1.186 455 D HN 0.239 nan 8.370 nan 0.000 0.432 456 W N 2.112 123.493 121.300 0.136 0.000 2.830 456 W HA 0.283 4.944 4.660 0.002 0.000 0.335 456 W C 0.083 176.624 176.519 0.036 0.000 1.043 456 W CA -0.906 56.501 57.345 0.103 0.000 1.239 456 W CB 1.055 30.519 29.460 0.006 0.000 1.378 456 W HN -0.098 nan 8.180 nan 0.000 0.456 457 R N 2.880 123.349 120.500 -0.052 0.000 2.491 457 R HA 0.261 4.602 4.340 0.002 0.000 0.283 457 R C -2.216 174.058 176.300 -0.045 0.000 1.072 457 R CA -2.074 53.851 56.100 -0.291 0.000 1.048 457 R CB -0.191 29.645 30.300 -0.772 0.000 0.983 457 R HN 0.104 nan 8.270 nan 0.000 0.450 458 P HA 0.019 nan 4.420 nan 0.000 0.270 458 P C -0.600 176.862 177.300 0.270 0.000 1.223 458 P CA -0.157 63.007 63.100 0.108 0.000 0.785 458 P CB 0.472 32.208 31.700 0.059 0.000 0.923 459 A N 2.559 125.503 122.820 0.207 0.000 2.511 459 A HA 0.348 4.669 4.320 0.002 0.000 0.242 459 A C 0.307 178.121 177.584 0.385 0.000 1.069 459 A CA 0.528 52.666 52.037 0.168 0.000 0.763 459 A CB -0.666 18.316 19.000 -0.029 0.000 1.001 459 A HN 0.802 nan 8.150 nan 0.000 0.498 460 H N -0.194 118.964 119.070 0.146 0.000 3.042 460 H HA 0.594 5.152 4.556 0.002 0.000 0.346 460 H C -1.904 173.313 175.328 -0.185 0.000 1.294 460 H CA -1.107 54.879 56.048 -0.103 0.000 1.141 460 H CB 0.804 30.336 29.762 -0.384 0.000 1.872 460 H HN 0.460 nan 8.280 nan 0.000 0.541 461 I N 2.449 122.837 120.570 -0.303 0.000 2.404 461 I HA 0.188 4.359 4.170 0.002 0.000 0.293 461 I C 0.076 175.930 176.117 -0.438 0.000 0.992 461 I CA -0.773 60.340 61.300 -0.312 0.000 1.149 461 I CB 1.616 39.535 38.000 -0.135 0.000 1.315 461 I HN 0.439 nan 8.210 nan 0.000 0.446 462 H N 5.637 124.347 119.070 -0.600 0.000 2.646 462 H HA 0.325 4.882 4.556 0.002 0.000 0.325 462 H C -1.079 173.736 175.328 -0.856 0.000 1.075 462 H CA 0.384 55.847 56.048 -0.975 0.000 1.421 462 H CB 1.079 29.437 29.762 -2.340 0.000 1.461 462 H HN 0.289 nan 8.280 nan 0.000 0.525 463 F N 0.122 119.802 119.950 -0.451 0.000 2.546 463 F HA 0.458 4.987 4.527 0.003 0.000 0.320 463 F C 0.625 176.440 175.800 0.026 0.000 1.076 463 F CA -0.616 57.283 58.000 -0.168 0.000 0.928 463 F CB 2.402 41.383 39.000 -0.031 0.000 1.189 463 F HN 0.537 nan 8.300 nan 0.000 0.465 464 G N 3.042 112.008 108.800 0.276 0.000 2.666 464 G HA2 0.689 4.650 3.960 0.002 0.000 0.303 464 G HA3 0.689 4.650 3.960 0.002 0.000 0.303 464 G C -1.878 173.142 174.900 0.200 0.000 1.412 464 G CA -0.498 44.759 45.100 0.262 0.000 0.979 464 G HN 0.382 nan 8.290 nan 0.000 0.507 465 I N 1.635 122.303 120.570 0.164 0.000 2.499 465 I HA 0.288 4.459 4.170 0.002 0.000 0.288 465 I C 1.212 177.392 176.117 0.106 0.000 1.048 465 I CA -0.668 60.706 61.300 0.124 0.000 1.062 465 I CB 2.108 40.170 38.000 0.104 0.000 1.238 465 I HN 0.548 nan 8.210 nan 0.000 0.426 466 S N 3.986 119.758 115.700 0.120 0.000 2.325 466 S HA 0.411 4.882 4.470 0.002 0.000 0.214 466 S C 1.165 175.827 174.600 0.104 0.000 1.031 466 S CA 0.499 58.792 58.200 0.156 0.000 0.972 466 S CB -0.781 62.605 63.200 0.310 0.000 0.908 466 S HN 1.505 nan 8.310 nan 0.000 0.453 467 G N 1.798 110.662 108.800 0.106 0.000 2.741 467 G HA2 -0.127 3.834 3.960 0.002 0.000 0.222 467 G HA3 -0.127 3.834 3.960 0.002 0.000 0.222 467 G C -2.177 172.763 174.900 0.066 0.000 1.364 467 G CA -0.263 44.878 45.100 0.069 0.000 0.866 467 G HN 0.387 nan 8.290 nan 0.000 0.555 468 P HA 0.138 nan 4.420 nan 0.000 0.226 468 P C 0.845 178.161 177.300 0.025 0.000 1.153 468 P CA 1.932 65.087 63.100 0.092 0.000 0.777 468 P CB 0.072 31.902 31.700 0.218 0.000 0.794 469 S N -1.595 114.033 115.700 -0.120 0.000 2.643 469 S HA 0.334 4.805 4.470 0.002 0.000 0.270 469 S C 0.868 175.364 174.600 -0.173 0.000 1.166 469 S CA -0.707 57.396 58.200 -0.163 0.000 0.815 469 S CB 0.127 63.149 63.200 -0.297 0.000 1.139 469 S HN -0.013 nan 8.310 nan 0.000 0.472 470 I N -1.237 119.260 120.570 -0.122 0.000 2.756 470 I HA 0.208 4.379 4.170 0.002 0.000 0.262 470 I C 2.059 178.097 176.117 -0.131 0.000 1.225 470 I CA 1.200 62.451 61.300 -0.083 0.000 1.472 470 I CB -0.634 37.344 38.000 -0.037 0.000 1.094 470 I HN 0.662 nan 8.210 nan 0.000 0.454 471 A N 1.863 124.535 122.820 -0.247 0.000 2.014 471 A HA -0.104 4.217 4.320 0.002 0.000 0.218 471 A C 2.436 179.848 177.584 -0.285 0.000 1.163 471 A CA 1.897 53.772 52.037 -0.270 0.000 0.652 471 A CB -1.055 17.723 19.000 -0.369 0.000 0.808 471 A HN 0.631 nan 8.150 nan 0.000 0.449 472 T N -2.159 112.173 114.554 -0.369 0.000 3.035 472 T HA 0.068 4.420 4.350 0.002 0.000 0.259 472 T C 0.978 175.631 174.700 -0.077 0.000 1.078 472 T CA 0.617 62.586 62.100 -0.218 0.000 1.132 472 T CB -0.413 68.320 68.868 -0.226 0.000 0.900 472 T HN 0.321 nan 8.240 nan 0.000 0.480 473 K N 1.806 122.168 120.400 -0.064 0.000 2.504 473 K HA 0.231 4.552 4.320 0.002 0.000 0.278 473 K C -0.802 175.810 176.600 0.021 0.000 1.025 473 K CA -0.220 56.070 56.287 0.006 0.000 1.093 473 K CB -0.231 32.283 32.500 0.025 0.000 0.873 473 K HN 0.376 nan 8.250 nan 0.000 0.483 474 L N 5.242 126.501 121.223 0.059 0.000 2.434 474 L HA 0.590 4.931 4.340 0.002 0.000 0.260 474 L C -1.505 175.440 176.870 0.125 0.000 0.983 474 L CA -0.621 54.266 54.840 0.080 0.000 0.820 474 L CB 1.771 43.884 42.059 0.090 0.000 1.361 474 L HN 0.799 nan 8.230 nan 0.000 0.410 475 I N 3.232 123.883 120.570 0.134 0.000 2.436 475 I HA 0.567 4.738 4.170 0.002 0.000 0.289 475 I C -0.234 175.978 176.117 0.158 0.000 1.010 475 I CA -0.117 61.293 61.300 0.183 0.000 1.098 475 I CB 2.050 40.184 38.000 0.223 0.000 1.266 475 I HN 0.686 nan 8.210 nan 0.000 0.434 476 T N 4.671 119.317 114.554 0.154 0.000 2.654 476 T HA 0.533 4.884 4.350 0.002 0.000 0.289 476 T C -1.612 173.075 174.700 -0.021 0.000 1.062 476 T CA -0.443 61.711 62.100 0.089 0.000 1.041 476 T CB 1.848 70.787 68.868 0.118 0.000 1.417 476 T HN 0.584 nan 8.240 nan 0.000 0.510 477 Q N 1.023 120.710 119.800 -0.189 0.000 2.331 477 Q HA 0.558 4.899 4.340 0.002 0.000 0.272 477 Q C -1.387 174.124 176.000 -0.815 0.000 1.062 477 Q CA -0.648 54.830 55.803 -0.541 0.000 0.806 477 Q CB 2.949 31.226 28.738 -0.769 0.000 1.312 477 Q HN 0.619 nan 8.270 nan 0.000 0.431 478 L N 2.354 122.988 121.223 -0.982 0.000 2.307 478 L HA 0.533 4.874 4.340 0.002 0.000 0.282 478 L C -1.581 174.547 176.870 -1.237 0.000 1.051 478 L CA -0.439 53.588 54.840 -1.354 0.000 0.804 478 L CB 0.490 41.626 42.059 -1.538 0.000 1.197 478 L HN 0.609 nan 8.230 nan 0.000 0.431 479 Y N 3.269 123.197 120.300 -0.621 0.000 2.587 479 Y HA 0.534 5.086 4.550 0.002 0.000 0.337 479 Y C -0.631 174.914 175.900 -0.592 0.000 1.065 479 Y CA -0.621 57.228 58.100 -0.420 0.000 1.126 479 Y CB 1.517 39.852 38.460 -0.209 0.000 1.279 479 Y HN 0.356 nan 8.280 nan 0.000 0.489 480 F N 0.195 120.131 119.950 -0.024 0.000 2.443 480 F HA 0.294 4.822 4.527 0.002 0.000 0.335 480 F C 0.434 176.251 175.800 0.028 0.000 1.104 480 F CA -1.248 56.681 58.000 -0.118 0.000 1.013 480 F CB 1.135 39.959 39.000 -0.293 0.000 1.136 480 F HN 0.423 nan 8.300 nan 0.000 0.470 481 E N 1.438 121.795 120.200 0.262 0.000 2.608 481 E HA 0.195 4.546 4.350 0.002 0.000 0.259 481 E C 1.213 177.922 176.600 0.182 0.000 0.951 481 E CA 1.207 57.738 56.400 0.220 0.000 0.945 481 E CB 0.231 30.096 29.700 0.275 0.000 0.916 481 E HN 0.930 nan 8.360 nan 0.000 0.477 482 G N 4.088 112.955 108.800 0.111 0.000 2.184 482 G HA2 -0.320 3.641 3.960 0.002 0.000 0.264 482 G HA3 -0.320 3.641 3.960 0.002 0.000 0.264 482 G C 0.124 175.057 174.900 0.054 0.000 0.975 482 G CA 0.303 45.447 45.100 0.073 0.000 0.642 482 G HN 0.735 nan 8.290 nan 0.000 0.536 483 D N 1.494 121.935 120.400 0.070 0.000 2.451 483 D HA 0.212 4.853 4.640 0.002 0.000 0.254 483 D C 0.133 176.434 176.300 0.001 0.000 1.204 483 D CA -1.019 53.006 54.000 0.042 0.000 0.896 483 D CB 1.123 41.972 40.800 0.082 0.000 1.136 483 D HN 0.266 nan 8.370 nan 0.000 0.499 484 P HA -0.087 nan 4.420 nan 0.000 0.230 484 P C 1.664 178.940 177.300 -0.040 0.000 1.158 484 P CA 0.447 63.529 63.100 -0.029 0.000 0.769 484 P CB 0.383 32.064 31.700 -0.033 0.000 0.807 485 L N -0.874 120.327 121.223 -0.037 0.000 2.240 485 L HA -0.050 4.291 4.340 0.002 0.000 0.211 485 L C 2.653 179.478 176.870 -0.075 0.000 1.106 485 L CA 0.555 55.374 54.840 -0.033 0.000 0.793 485 L CB -0.607 41.451 42.059 -0.002 0.000 0.927 485 L HN -0.140 nan 8.230 nan 0.000 0.446 486 I N 0.864 121.364 120.570 -0.116 0.000 2.091 486 I HA -0.285 3.886 4.170 0.002 0.000 0.240 486 I C -0.369 175.629 176.117 -0.198 0.000 1.046 486 I CA 1.786 62.953 61.300 -0.222 0.000 1.306 486 I CB -1.800 36.069 38.000 -0.219 0.000 1.018 486 I HN 0.263 nan 8.210 nan 0.000 0.404 487 P HA -0.092 nan 4.420 nan 0.000 0.230 487 P C 1.324 178.580 177.300 -0.074 0.000 1.158 487 P CA 1.408 64.450 63.100 -0.098 0.000 0.769 487 P CB -0.091 31.570 31.700 -0.066 0.000 0.807 488 M N -2.350 117.214 119.600 -0.061 0.000 2.441 488 M HA 0.119 4.600 4.480 0.002 0.000 0.244 488 M C 0.726 177.022 176.300 -0.008 0.000 1.122 488 M CA -0.070 55.217 55.300 -0.022 0.000 1.041 488 M CB -0.210 32.393 32.600 0.004 0.000 1.438 488 M HN -0.125 nan 8.290 nan 0.000 0.484 489 C N 4.055 123.324 119.300 -0.053 0.000 2.482 489 C HA 0.255 4.716 4.460 0.002 0.000 0.378 489 C C -1.077 173.892 174.990 -0.036 0.000 1.284 489 C CA -1.446 57.550 59.018 -0.037 0.000 1.826 489 C CB 0.415 28.076 27.740 -0.131 0.000 2.473 489 C HN 0.245 nan 8.230 nan 0.000 0.562 490 P HA -0.067 nan 4.420 nan 0.000 0.220 490 P C 1.363 178.657 177.300 -0.010 0.000 1.148 490 P CA 1.495 64.639 63.100 0.072 0.000 0.803 490 P CB 0.036 31.842 31.700 0.177 0.000 0.782 491 I N -1.519 118.963 120.570 -0.147 0.000 2.406 491 I HA -0.136 4.035 4.170 0.002 0.000 0.249 491 I C 2.116 178.115 176.117 -0.196 0.000 1.122 491 I CA 0.923 62.025 61.300 -0.330 0.000 1.431 491 I CB -0.409 37.227 38.000 -0.608 0.000 1.087 491 I HN -0.185 nan 8.210 nan 0.000 0.424 492 V N 1.060 120.841 119.914 -0.221 0.000 2.358 492 V HA -0.255 3.866 4.120 0.002 0.000 0.246 492 V C 2.140 178.141 176.094 -0.155 0.000 1.047 492 V CA 1.739 63.891 62.300 -0.248 0.000 1.035 492 V CB -0.631 30.944 31.823 -0.414 0.000 0.658 492 V HN 0.378 nan 8.190 nan 0.000 0.452 493 K N 1.031 121.361 120.400 -0.116 0.000 2.515 493 K HA -0.084 4.237 4.320 0.002 0.000 0.196 493 K C 2.131 178.710 176.600 -0.034 0.000 1.038 493 K CA 1.191 57.436 56.287 -0.070 0.000 0.967 493 K CB -0.253 32.220 32.500 -0.046 0.000 0.780 493 K HN 0.663 nan 8.250 nan 0.000 0.483 494 S N 0.808 116.495 115.700 -0.022 0.000 2.447 494 S HA -0.072 4.399 4.470 0.002 0.000 0.233 494 S C 0.925 175.519 174.600 -0.010 0.000 1.006 494 S CA 0.417 58.633 58.200 0.028 0.000 0.957 494 S CB -0.402 62.846 63.200 0.081 0.000 0.773 494 S HN 0.174 nan 8.310 nan 0.000 0.507 495 I N 2.299 122.831 120.570 -0.063 0.000 2.329 495 I HA 0.247 4.418 4.170 0.002 0.000 0.295 495 I C 1.544 177.588 176.117 -0.122 0.000 1.109 495 I CA -0.289 60.938 61.300 -0.122 0.000 1.297 495 I CB 0.772 38.653 38.000 -0.198 0.000 1.433 495 I HN 0.229 nan 8.210 nan 0.000 0.509 496 A N 5.499 128.264 122.820 -0.092 0.000 1.940 496 A HA -0.206 4.115 4.320 0.002 0.000 0.219 496 A C 1.180 178.710 177.584 -0.091 0.000 1.176 496 A CA 1.201 53.197 52.037 -0.067 0.000 0.631 496 A CB -0.426 18.559 19.000 -0.026 0.000 0.814 496 A HN 0.809 nan 8.150 nan 0.000 0.446 497 N N 0.029 118.637 118.700 -0.154 0.000 2.422 497 N HA 0.217 4.958 4.740 0.002 0.000 0.266 497 N C -1.708 173.677 175.510 -0.208 0.000 1.007 497 N CA -1.815 51.143 53.050 -0.152 0.000 0.941 497 N CB 1.561 39.964 38.487 -0.140 0.000 1.115 497 N HN -0.005 nan 8.380 nan 0.000 0.492 498 P HA -0.197 nan 4.420 nan 0.000 0.216 498 P C 0.323 177.564 177.300 -0.099 0.000 1.150 498 P CA 1.460 64.501 63.100 -0.099 0.000 0.843 498 P CB 0.340 32.011 31.700 -0.050 0.000 0.787 499 E N 0.171 120.332 120.200 -0.064 0.000 2.110 499 E HA -0.100 4.252 4.350 0.002 0.000 0.193 499 E C 2.337 178.874 176.600 -0.106 0.000 0.988 499 E CA 1.321 57.733 56.400 0.021 0.000 0.804 499 E CB -0.645 29.178 29.700 0.204 0.000 0.745 499 E HN 0.222 nan 8.360 nan 0.000 0.458 500 A N 0.595 123.077 122.820 -0.563 0.000 1.930 500 A HA -0.134 4.187 4.320 0.002 0.000 0.217 500 A C 2.441 179.789 177.584 -0.393 0.000 1.175 500 A CA 1.046 52.498 52.037 -0.976 0.000 0.627 500 A CB -0.578 17.393 19.000 -1.715 0.000 0.815 500 A HN 0.137 nan 8.150 nan 0.000 0.443 501 V N 0.238 119.987 119.914 -0.275 0.000 2.392 501 V HA -0.281 3.841 4.120 0.002 0.000 0.249 501 V C 2.686 178.746 176.094 -0.056 0.000 1.059 501 V CA 2.024 64.234 62.300 -0.151 0.000 1.051 501 V CB -0.761 30.970 31.823 -0.155 0.000 0.658 501 V HN 0.544 nan 8.190 nan 0.000 0.455 502 Q N -0.292 119.485 119.800 -0.038 0.000 2.135 502 Q HA -0.240 4.102 4.340 0.002 0.000 0.204 502 Q C 2.234 178.275 176.000 0.067 0.000 0.981 502 Q CA 1.496 57.312 55.803 0.022 0.000 0.856 502 Q CB -0.424 28.336 28.738 0.037 0.000 0.902 502 Q HN 0.681 nan 8.270 nan 0.000 0.425 503 Q N -0.148 119.693 119.800 0.069 0.000 2.291 503 Q HA -0.041 4.300 4.340 0.002 0.000 0.206 503 Q C 1.708 177.810 176.000 0.170 0.000 0.976 503 Q CA 0.614 56.480 55.803 0.105 0.000 0.875 503 Q CB 0.128 28.942 28.738 0.128 0.000 0.927 503 Q HN 0.377 nan 8.270 nan 0.000 0.450 504 L N 0.180 121.509 121.223 0.177 0.000 2.592 504 L HA 0.184 4.525 4.340 0.002 0.000 0.227 504 L C 0.479 177.447 176.870 0.165 0.000 1.127 504 L CA -0.138 54.861 54.840 0.264 0.000 0.884 504 L CB 0.269 42.461 42.059 0.222 0.000 1.065 504 L HN 0.081 nan 8.230 nan 0.000 0.457 505 I N 1.101 121.761 120.570 0.151 0.000 2.312 505 I HA 0.234 4.405 4.170 0.002 0.000 0.291 505 I C 0.703 176.878 176.117 0.096 0.000 1.031 505 I CA -0.331 61.015 61.300 0.077 0.000 1.293 505 I CB 1.202 39.251 38.000 0.081 0.000 1.403 505 I HN -0.027 nan 8.210 nan 0.000 0.484 506 A N 7.686 130.477 122.820 -0.049 0.000 2.401 506 A HA 0.423 4.744 4.320 0.002 0.000 0.259 506 A C -0.129 177.620 177.584 0.275 0.000 1.103 506 A CA -0.455 51.634 52.037 0.087 0.000 0.789 506 A CB 0.306 19.222 19.000 -0.140 0.000 1.035 506 A HN 0.531 nan 8.150 nan 0.000 0.491 507 K N 1.610 122.175 120.400 0.275 0.000 2.138 507 K HA 0.373 4.694 4.320 0.002 0.000 0.263 507 K C -0.411 176.227 176.600 0.063 0.000 0.965 507 K CA -0.896 55.508 56.287 0.195 0.000 0.868 507 K CB 1.592 34.152 32.500 0.102 0.000 1.083 507 K HN 0.623 nan 8.250 nan 0.000 0.443 508 L N 1.961 123.127 121.223 -0.095 0.000 2.525 508 L HA 0.022 4.363 4.340 0.002 0.000 0.278 508 L C -0.169 176.547 176.870 -0.257 0.000 1.218 508 L CA 0.840 55.376 54.840 -0.507 0.000 0.878 508 L CB 0.193 42.064 42.059 -0.313 0.000 1.127 508 L HN 0.539 nan 8.230 nan 0.000 0.492 509 D N 4.524 124.750 120.400 -0.289 0.000 2.378 509 D HA 0.184 4.825 4.640 0.002 0.000 0.265 509 D C 0.733 176.971 176.300 -0.103 0.000 1.229 509 D CA -0.369 53.556 54.000 -0.125 0.000 0.914 509 D CB 0.636 41.398 40.800 -0.063 0.000 1.140 509 D HN 0.507 nan 8.370 nan 0.000 0.516 510 M N 1.122 120.670 119.600 -0.087 0.000 2.279 510 M HA -0.109 4.373 4.480 0.002 0.000 0.264 510 M C 1.200 177.476 176.300 -0.040 0.000 1.062 510 M CA 0.816 56.079 55.300 -0.060 0.000 1.099 510 M CB -0.648 31.923 32.600 -0.048 0.000 1.394 510 M HN 0.369 nan 8.290 nan 0.000 0.426 511 N N 0.685 119.363 118.700 -0.035 0.000 2.223 511 N HA -0.148 4.594 4.740 0.002 0.000 0.185 511 N C 1.200 176.694 175.510 -0.026 0.000 1.016 511 N CA 1.094 54.128 53.050 -0.027 0.000 0.863 511 N CB -0.441 38.032 38.487 -0.023 0.000 0.983 511 N HN 0.384 nan 8.380 nan 0.000 0.429 512 N N 0.240 118.925 118.700 -0.026 0.000 2.280 512 N HA 0.163 4.904 4.740 0.002 0.000 0.192 512 N C -0.176 175.330 175.510 -0.007 0.000 1.109 512 N CA -0.169 52.870 53.050 -0.018 0.000 0.855 512 N CB 0.287 38.767 38.487 -0.013 0.000 0.974 512 N HN 0.156 nan 8.380 nan 0.000 0.482 513 A N 0.149 122.961 122.820 -0.013 0.000 2.346 513 A HA 0.337 4.658 4.320 0.002 0.000 0.252 513 A C -0.107 177.479 177.584 0.003 0.000 1.089 513 A CA -0.163 51.873 52.037 -0.002 0.000 0.797 513 A CB 0.163 19.154 19.000 -0.014 0.000 1.047 513 A HN 0.238 nan 8.150 nan 0.000 0.494 514 N N 1.260 119.968 118.700 0.012 0.000 2.501 514 N HA 0.417 5.158 4.740 0.002 0.000 0.245 514 N C -2.905 172.610 175.510 0.009 0.000 0.974 514 N CA -1.485 51.572 53.050 0.012 0.000 0.941 514 N CB 1.173 39.672 38.487 0.020 0.000 1.122 514 N HN 0.259 nan 8.380 nan 0.000 0.507 515 P HA 0.034 nan 4.420 nan 0.000 0.264 515 P C 0.356 177.658 177.300 0.004 0.000 1.183 515 P CA 0.120 63.221 63.100 0.002 0.000 0.763 515 P CB 0.393 32.092 31.700 -0.001 0.000 0.807 516 M N -0.473 119.129 119.600 0.004 0.000 2.682 516 M HA -0.244 4.237 4.480 0.002 0.000 0.196 516 M C 0.120 176.424 176.300 0.007 0.000 0.542 516 M CA 1.269 56.571 55.300 0.004 0.000 0.593 516 M CB -2.165 30.437 32.600 0.003 0.000 2.183 516 M HN 0.507 nan 8.290 nan 0.000 0.663 517 D N -0.340 120.067 120.400 0.011 0.000 3.001 517 D HA 0.284 4.925 4.640 0.002 0.000 0.183 517 D C 0.021 176.334 176.300 0.021 0.000 1.502 517 D CA 1.632 55.641 54.000 0.016 0.000 1.490 517 D CB 0.772 41.583 40.800 0.018 0.000 1.274 517 D HN 0.600 nan 8.370 nan 0.000 0.269 518 C N 0.736 120.052 119.300 0.027 0.000 3.239 518 C HA 0.800 5.261 4.460 0.002 0.000 0.317 518 C C -0.051 174.962 174.990 0.039 0.000 1.310 518 C CA -1.229 57.813 59.018 0.039 0.000 1.371 518 C CB 0.443 28.217 27.740 0.057 0.000 1.714 518 C HN 0.352 nan 8.230 nan 0.000 0.473 519 L N 1.605 122.860 121.223 0.053 0.000 2.472 519 L HA 0.837 5.178 4.340 0.002 0.000 0.256 519 L C 0.645 177.556 176.870 0.067 0.000 1.111 519 L CA -0.133 54.728 54.840 0.035 0.000 0.800 519 L CB 1.075 43.153 42.059 0.033 0.000 1.286 519 L HN 1.103 nan 8.230 nan 0.000 0.479 520 A N -0.189 122.626 122.820 -0.009 0.000 2.549 520 A HA 0.726 5.047 4.320 0.002 0.000 0.297 520 A C -1.953 175.541 177.584 -0.151 0.000 1.061 520 A CA -0.349 51.713 52.037 0.042 0.000 0.690 520 A CB 1.197 20.218 19.000 0.034 0.000 1.287 520 A HN 0.462 nan 8.150 nan 0.000 0.402 521 Y N 0.011 120.395 120.300 0.139 0.000 2.446 521 Y HA 0.711 5.262 4.550 0.001 0.000 0.345 521 Y C 0.290 176.269 175.900 0.131 0.000 0.984 521 Y CA -0.441 57.746 58.100 0.145 0.000 1.058 521 Y CB 2.245 40.817 38.460 0.187 0.000 1.220 521 Y HN 0.790 nan 8.280 nan 0.000 0.455 522 R N 2.686 123.329 120.500 0.237 0.000 2.387 522 R HA 0.557 4.898 4.340 0.002 0.000 0.314 522 R C -2.255 174.215 176.300 0.283 0.000 0.958 522 R CA -0.469 55.746 56.100 0.191 0.000 0.846 522 R CB 0.509 30.874 30.300 0.109 0.000 1.147 522 R HN 0.545 nan 8.270 nan 0.000 0.447 523 F N 4.618 124.613 119.950 0.076 0.000 2.610 523 F HA 0.425 4.953 4.527 0.001 0.000 0.355 523 F C -1.280 174.563 175.800 0.072 0.000 1.140 523 F CA -1.044 56.972 58.000 0.027 0.000 1.037 523 F CB 1.103 40.060 39.000 -0.071 0.000 1.287 523 F HN 0.555 nan 8.300 nan 0.000 0.457 524 D N 6.288 126.540 120.400 -0.247 0.000 2.210 524 D HA 0.457 5.098 4.640 0.002 0.000 0.249 524 D C -0.171 175.800 176.300 -0.548 0.000 1.062 524 D CA 0.166 54.009 54.000 -0.262 0.000 0.891 524 D CB 2.341 43.062 40.800 -0.132 0.000 1.186 524 D HN 0.418 nan 8.370 nan 0.000 0.432 525 I N 1.094 121.430 120.570 -0.390 0.000 2.433 525 I HA 0.247 4.418 4.170 0.002 0.000 0.292 525 I C -0.510 175.503 176.117 -0.173 0.000 1.001 525 I CA -0.953 60.123 61.300 -0.373 0.000 1.119 525 I CB 2.115 39.923 38.000 -0.320 0.000 1.289 525 I HN -0.088 nan 8.210 nan 0.000 0.438 526 V N 6.925 126.764 119.914 -0.125 0.000 2.357 526 V HA 0.440 4.561 4.120 0.002 0.000 0.284 526 V C 0.118 176.205 176.094 -0.012 0.000 1.018 526 V CA -0.550 61.714 62.300 -0.059 0.000 0.841 526 V CB 1.423 33.212 31.823 -0.056 0.000 0.991 526 V HN 0.489 nan 8.190 nan 0.000 0.437 527 L N 3.892 125.119 121.223 0.007 0.000 2.387 527 L HA 0.593 4.934 4.340 0.002 0.000 0.266 527 L C 0.756 177.661 176.870 0.058 0.000 1.059 527 L CA -0.965 53.901 54.840 0.043 0.000 0.801 527 L CB 1.034 43.122 42.059 0.049 0.000 1.223 527 L HN 0.556 nan 8.230 nan 0.000 0.456 528 R N 0.448 120.999 120.500 0.086 0.000 2.619 528 R HA 0.058 4.399 4.340 0.002 0.000 0.268 528 R C 0.335 176.748 176.300 0.188 0.000 0.990 528 R CA 0.064 56.235 56.100 0.119 0.000 1.092 528 R CB -0.005 30.388 30.300 0.155 0.000 0.935 528 R HN 0.810 nan 8.270 nan 0.000 0.415 529 G N 1.766 110.603 108.800 0.061 0.000 2.398 529 G HA2 -0.021 3.941 3.960 0.002 0.000 0.246 529 G HA3 -0.021 3.941 3.960 0.002 0.000 0.246 529 G C -0.628 174.452 174.900 0.298 0.000 1.289 529 G CA -0.330 44.793 45.100 0.037 0.000 0.869 529 G HN 0.539 nan 8.290 nan 0.000 0.543 530 Q N 0.820 120.819 119.800 0.331 0.000 2.307 530 Q HA 0.496 4.837 4.340 0.002 0.000 0.262 530 Q C 0.208 176.141 176.000 -0.110 0.000 0.961 530 Q CA -0.812 54.940 55.803 -0.085 0.000 0.882 530 Q CB 1.041 29.725 28.738 -0.090 0.000 1.264 530 Q HN 0.781 nan 8.270 nan 0.000 0.446 531 R N 0.138 120.478 120.500 -0.267 0.000 2.867 531 R HA 0.750 5.092 4.340 0.002 0.000 0.268 531 R C -1.063 175.052 176.300 -0.310 0.000 1.014 531 R CA -0.856 55.067 56.100 -0.295 0.000 0.946 531 R CB 0.743 30.898 30.300 -0.242 0.000 1.208 531 R HN 0.349 nan 8.270 nan 0.000 0.477 532 K N 0.462 120.699 120.400 -0.273 0.000 2.168 532 K HA 0.275 4.596 4.320 0.002 0.000 0.258 532 K C 0.279 176.704 176.600 -0.293 0.000 1.010 532 K CA -0.007 56.141 56.287 -0.232 0.000 0.929 532 K CB 0.270 32.665 32.500 -0.175 0.000 0.998 532 K HN 0.784 nan 8.250 nan 0.000 0.479 533 T N -0.428 113.986 114.554 -0.234 0.000 2.899 533 T HA 0.514 4.865 4.350 0.002 0.000 0.295 533 T C -0.038 174.554 174.700 -0.180 0.000 1.033 533 T CA 0.084 62.047 62.100 -0.230 0.000 1.084 533 T CB 0.187 68.986 68.868 -0.116 0.000 0.979 533 T HN 1.138 nan 8.240 nan 0.000 0.532 534 H N -0.970 118.051 119.070 -0.081 0.000 3.086 534 H HA 0.424 4.981 4.556 0.002 0.000 0.353 534 H C -0.538 174.758 175.328 -0.053 0.000 1.134 534 H CA -2.611 53.315 56.048 -0.203 0.000 1.248 534 H CB -0.435 29.208 29.762 -0.198 0.000 1.878 534 H HN 0.584 nan 8.280 nan 0.000 0.527 535 F N -0.591 119.442 119.950 0.138 0.000 3.079 535 F HA -0.257 4.271 4.527 0.002 0.000 0.274 535 F C 0.583 176.427 175.800 0.073 0.000 0.940 535 F CA 1.206 59.243 58.000 0.061 0.000 0.932 535 F CB -1.625 37.375 39.000 -0.001 0.000 0.891 535 F HN 0.723 nan 8.300 nan 0.000 0.722 536 E N 0.000 120.291 120.200 0.152 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 29.741 29.700 0.069 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440