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 2j0i_1_A DATA FIRST_RESID 300 DATA SEQUENCE SHEQFRAALQ LVVDPGDPRS YLDNFIKIGE GSTGIVCIAT VRSSGKLVAV DATA SEQUENCE KKMDLRKQQR RELLFNEVVI MRDYQHENVV EMYNSYLVGD ELWVVMEFLE DATA SEQUENCE GGALTDIVTH TRMNEEQIAA VCLAVLQALS VLHAQGVIHR DIKSDSILLT DATA SEQUENCE HDGRVKLSDF GFCAQVSKEV PRRKXLVGTP YWMAPELISR LPYGPEVDIW DATA SEQUENCE SLGIMVIEMV DGEPPYFNEP PLKAMKMIRD NLPPRLKNLH KVSPSLKGFL DATA SEQUENCE DRLLVRDPAQ RATAAELLKH PFLAKAGPPA SIVPLMRQNR 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 300 S HA 0.000 nan 4.470 nan 0.000 0.327 300 S C 0.000 174.705 174.600 0.175 0.000 1.055 300 S CA 0.000 58.270 58.200 0.117 0.000 1.107 300 S CB 0.000 63.258 63.200 0.096 0.000 0.593 301 H N 1.109 120.228 119.070 0.081 0.000 2.290 301 H HA 0.047 4.603 4.556 0.000 0.000 0.298 301 H C 1.643 177.059 175.328 0.148 0.000 1.087 301 H CA 2.652 58.764 56.048 0.107 0.000 1.291 301 H CB -0.005 29.795 29.762 0.063 0.000 1.369 301 H HN 0.624 nan 8.280 nan 0.000 0.492 302 E N 0.316 120.512 120.200 -0.006 0.000 2.150 302 E HA -0.193 4.157 4.350 0.000 0.000 0.193 302 E C 2.269 178.853 176.600 -0.026 0.000 0.985 302 E CA 0.961 57.313 56.400 -0.079 0.000 0.814 302 E CB -0.243 29.456 29.700 -0.001 0.000 0.752 302 E HN 0.696 nan 8.360 nan 0.000 0.466 303 Q N -0.416 119.411 119.800 0.045 0.000 2.084 303 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 303 Q C 2.044 178.096 176.000 0.087 0.000 0.978 303 Q CA 1.089 56.930 55.803 0.062 0.000 0.844 303 Q CB -0.176 28.614 28.738 0.087 0.000 0.898 303 Q HN 0.208 nan 8.270 nan 0.000 0.426 304 F N 0.927 120.874 119.950 -0.005 0.000 2.102 304 F HA -0.131 4.396 4.527 0.000 0.000 0.298 304 F C 2.177 177.950 175.800 -0.045 0.000 1.105 304 F CA 1.490 59.501 58.000 0.019 0.000 1.239 304 F CB -0.043 38.978 39.000 0.035 0.000 0.991 304 F HN -0.035 nan 8.300 nan 0.000 0.474 305 R N 0.129 120.566 120.500 -0.105 0.000 2.096 305 R HA -0.202 4.138 4.340 0.000 0.000 0.240 305 R C 2.448 178.632 176.300 -0.192 0.000 1.139 305 R CA 1.411 57.390 56.100 -0.202 0.000 0.952 305 R CB -1.010 29.153 30.300 -0.229 0.000 0.854 305 R HN 0.408 nan 8.270 nan 0.000 0.436 306 A N 1.209 123.953 122.820 -0.127 0.000 1.883 306 A HA -0.165 4.155 4.320 0.000 0.000 0.217 306 A C 2.391 179.923 177.584 -0.088 0.000 1.186 306 A CA 1.855 53.841 52.037 -0.085 0.000 0.624 306 A CB -0.718 18.255 19.000 -0.045 0.000 0.822 306 A HN 0.431 nan 8.150 nan 0.000 0.444 307 A N -0.714 122.045 122.820 -0.100 0.000 1.877 307 A HA -0.040 4.280 4.320 0.000 0.000 0.216 307 A C 2.130 179.699 177.584 -0.026 0.000 1.186 307 A CA 1.742 53.763 52.037 -0.027 0.000 0.620 307 A CB -0.644 18.382 19.000 0.044 0.000 0.822 307 A HN 0.670 nan 8.150 nan 0.000 0.443 308 L N -0.429 120.603 121.223 -0.318 0.000 2.131 308 L HA -0.171 4.169 4.340 0.000 0.000 0.210 308 L C 2.445 179.200 176.870 -0.193 0.000 1.092 308 L CA 2.517 57.086 54.840 -0.452 0.000 0.759 308 L CB -0.639 40.978 42.059 -0.736 0.000 0.903 308 L HN 0.511 nan 8.230 nan 0.000 0.435 309 Q N -0.494 119.221 119.800 -0.141 0.000 2.181 309 Q HA -0.171 4.169 4.340 0.000 0.000 0.205 309 Q C 1.997 177.975 176.000 -0.036 0.000 0.980 309 Q CA 1.770 57.528 55.803 -0.075 0.000 0.862 309 Q CB -0.392 28.308 28.738 -0.064 0.000 0.905 309 Q HN 0.634 nan 8.270 nan 0.000 0.429 310 L N -0.455 120.758 121.223 -0.018 0.000 2.291 310 L HA -0.063 4.277 4.340 0.000 0.000 0.214 310 L C 2.014 178.898 176.870 0.022 0.000 1.120 310 L CA 0.913 55.757 54.840 0.006 0.000 0.799 310 L CB -0.353 41.715 42.059 0.015 0.000 0.925 310 L HN 0.277 nan 8.230 nan 0.000 0.446 311 V N -3.456 116.480 119.914 0.036 0.000 3.431 311 V HA 0.147 4.267 4.120 0.000 0.000 0.253 311 V C 1.201 177.299 176.094 0.007 0.000 1.184 311 V CA -0.032 62.301 62.300 0.056 0.000 1.104 311 V CB -0.172 31.749 31.823 0.164 0.000 0.799 311 V HN 0.085 nan 8.190 nan 0.000 0.462 312 V N -0.620 119.277 119.914 -0.030 0.000 3.336 312 V HA 0.477 4.597 4.120 0.000 0.000 0.304 312 V C -0.032 176.021 176.094 -0.070 0.000 1.073 312 V CA -0.635 61.626 62.300 -0.065 0.000 1.074 312 V CB 0.579 32.359 31.823 -0.071 0.000 1.161 312 V HN 0.326 nan 8.190 nan 0.000 0.460 313 D N 2.213 122.520 120.400 -0.156 0.000 2.341 313 D HA 0.372 5.012 4.640 0.000 0.000 0.245 313 D C -2.345 173.978 176.300 0.037 0.000 1.106 313 D CA -0.775 53.156 54.000 -0.115 0.000 0.905 313 D CB 0.962 41.594 40.800 -0.279 0.000 1.202 313 D HN 0.639 nan 8.370 nan 0.000 0.426 314 P HA 0.342 nan 4.420 nan 0.000 0.276 314 P C 0.315 177.751 177.300 0.227 0.000 1.244 314 P CA -0.105 63.072 63.100 0.128 0.000 0.801 314 P CB 1.056 32.800 31.700 0.074 0.000 1.006 315 G N 0.821 109.711 108.800 0.151 0.000 2.610 315 G HA2 -0.081 3.879 3.960 0.000 0.000 0.304 315 G HA3 -0.081 3.879 3.960 0.000 0.000 0.304 315 G C -1.627 173.270 174.900 -0.006 0.000 1.309 315 G CA -0.441 44.717 45.100 0.097 0.000 0.906 315 G HN 0.695 nan 8.290 nan 0.000 0.521 316 D N 0.429 120.752 120.400 -0.128 0.000 2.505 316 D HA 0.559 5.199 4.640 0.000 0.000 0.250 316 D C -0.898 175.161 176.300 -0.402 0.000 1.164 316 D CA -1.756 52.067 54.000 -0.294 0.000 0.870 316 D CB 2.066 42.752 40.800 -0.190 0.000 1.160 316 D HN 0.083 nan 8.370 nan 0.000 0.549 317 P HA -0.037 nan 4.420 nan 0.000 0.226 317 P C 0.941 177.974 177.300 -0.445 0.000 1.153 317 P CA 0.367 63.002 63.100 -0.776 0.000 0.777 317 P CB 0.471 31.804 31.700 -0.611 0.000 0.794 318 R N 0.410 120.771 120.500 -0.232 0.000 2.328 318 R HA -0.013 4.327 4.340 0.000 0.000 0.207 318 R C 2.356 178.633 176.300 -0.038 0.000 1.056 318 R CA 1.287 57.360 56.100 -0.044 0.000 1.016 318 R CB -0.480 29.773 30.300 -0.080 0.000 0.872 318 R HN 0.338 nan 8.270 nan 0.000 0.471 319 S N -0.294 115.366 115.700 -0.066 0.000 2.470 319 S HA -0.110 4.360 4.470 0.000 0.000 0.225 319 S C 1.510 176.173 174.600 0.104 0.000 1.006 319 S CA 0.306 58.522 58.200 0.026 0.000 0.934 319 S CB -0.073 63.158 63.200 0.052 0.000 0.778 319 S HN 0.620 nan 8.310 nan 0.000 0.517 320 Y N -0.050 120.259 120.300 0.014 0.000 2.527 320 Y HA 0.646 5.196 4.550 0.000 0.000 0.247 320 Y C -0.090 175.823 175.900 0.020 0.000 1.138 320 Y CA -1.160 56.948 58.100 0.014 0.000 1.228 320 Y CB 0.179 38.643 38.460 0.005 0.000 1.252 320 Y HN 0.067 nan 8.280 nan 0.000 0.531 321 L N 1.509 122.613 121.223 -0.199 0.000 2.354 321 L HA 0.606 4.946 4.340 0.000 0.000 0.269 321 L C -1.069 175.781 176.870 -0.033 0.000 1.005 321 L CA -0.846 53.890 54.840 -0.173 0.000 0.819 321 L CB 1.952 43.844 42.059 -0.278 0.000 1.311 321 L HN 0.077 nan 8.230 nan 0.000 0.423 322 D N 0.262 120.572 120.400 -0.150 0.000 2.664 322 D HA 0.282 4.922 4.640 0.000 0.000 0.292 322 D C -0.820 175.372 176.300 -0.180 0.000 1.214 322 D CA -0.307 53.679 54.000 -0.024 0.000 0.932 322 D CB 1.419 42.229 40.800 0.016 0.000 1.420 322 D HN 0.460 nan 8.370 nan 0.000 0.471 323 N N 0.264 118.960 118.700 -0.007 0.000 2.727 323 N HA -0.216 4.525 4.740 0.000 0.000 0.251 323 N C -0.831 174.615 175.510 -0.106 0.000 1.040 323 N CA 0.519 53.545 53.050 -0.040 0.000 0.712 323 N CB -1.629 36.808 38.487 -0.083 0.000 0.912 323 N HN 0.265 nan 8.380 nan 0.000 0.545 324 F N 0.588 120.491 119.950 -0.078 0.000 2.538 324 F HA 0.256 4.783 4.527 0.000 0.000 0.371 324 F C 1.504 177.245 175.800 -0.098 0.000 1.087 324 F CA 0.041 57.974 58.000 -0.112 0.000 1.250 324 F CB 0.537 39.457 39.000 -0.133 0.000 1.110 324 F HN 0.038 nan 8.300 nan 0.000 0.570 325 I N 4.117 124.696 120.570 0.016 0.000 2.439 325 I HA 0.197 4.367 4.170 0.000 0.000 0.285 325 I C -0.269 175.845 176.117 -0.006 0.000 1.021 325 I CA -0.980 60.316 61.300 -0.005 0.000 1.091 325 I CB 1.694 39.664 38.000 -0.049 0.000 1.242 325 I HN 0.489 nan 8.210 nan 0.000 0.439 326 K N 6.950 127.353 120.400 0.005 0.000 2.416 326 K HA 0.232 4.552 4.320 0.000 0.000 0.283 326 K C 0.687 177.289 176.600 0.004 0.000 1.037 326 K CA 0.125 56.410 56.287 -0.003 0.000 0.995 326 K CB 0.669 33.165 32.500 -0.006 0.000 0.938 326 K HN 0.799 nan 8.250 nan 0.000 0.475 327 I N 0.339 120.915 120.570 0.010 0.000 4.240 327 I HA 0.421 4.591 4.170 0.000 0.000 0.331 327 I C 0.391 176.526 176.117 0.031 0.000 1.381 327 I CA -0.610 60.707 61.300 0.028 0.000 1.136 327 I CB 1.147 39.178 38.000 0.052 0.000 1.137 327 I HN 0.569 nan 8.210 nan 0.000 0.411 328 G N 0.863 109.676 108.800 0.020 0.000 2.576 328 G HA2 0.539 4.500 3.960 0.000 0.000 0.290 328 G HA3 0.539 4.500 3.960 0.000 0.000 0.290 328 G C -2.171 172.734 174.900 0.009 0.000 1.442 328 G CA -0.447 44.665 45.100 0.019 0.000 0.792 328 G HN 0.182 nan 8.290 nan 0.000 0.491 329 E N -0.773 119.433 120.200 0.011 0.000 2.321 329 E HA 0.637 4.987 4.350 0.000 0.000 0.278 329 E C -0.028 176.575 176.600 0.006 0.000 0.902 329 E CA -0.627 55.777 56.400 0.007 0.000 0.758 329 E CB 2.013 31.721 29.700 0.014 0.000 1.213 329 E HN 0.895 nan 8.360 nan 0.000 0.426 330 G N 0.486 109.283 108.800 -0.004 0.000 3.175 330 G HA2 0.276 4.237 3.960 0.000 0.000 0.255 330 G HA3 0.276 4.237 3.960 0.000 0.000 0.255 330 G C 0.645 175.548 174.900 0.005 0.000 1.352 330 G CA 0.022 45.114 45.100 -0.015 0.000 1.037 330 G HN 0.552 nan 8.290 nan 0.000 0.556 331 S N -1.304 114.398 115.700 0.003 0.000 2.402 331 S HA -0.152 4.318 4.470 0.000 0.000 0.229 331 S C 2.039 176.681 174.600 0.069 0.000 1.021 331 S CA 2.285 60.522 58.200 0.063 0.000 0.974 331 S CB -0.647 62.634 63.200 0.135 0.000 0.800 331 S HN 0.951 nan 8.310 nan 0.000 0.484 332 T N -2.659 111.909 114.554 0.024 0.000 3.037 332 T HA 0.596 4.946 4.350 0.000 0.000 0.251 332 T C 0.914 175.635 174.700 0.034 0.000 1.079 332 T CA 0.378 62.507 62.100 0.048 0.000 1.067 332 T CB 0.354 69.237 68.868 0.025 0.000 0.948 332 T HN 0.818 nan 8.240 nan 0.000 0.496 333 G N 1.467 110.274 108.800 0.013 0.000 2.399 333 G HA2 0.428 4.388 3.960 0.000 0.000 0.256 333 G HA3 0.428 4.388 3.960 0.000 0.000 0.256 333 G C -1.760 173.136 174.900 -0.007 0.000 1.236 333 G CA -0.487 44.619 45.100 0.010 0.000 0.914 333 G HN 0.785 nan 8.290 nan 0.000 0.482 334 I N -1.743 118.814 120.570 -0.022 0.000 2.797 334 I HA 0.900 5.070 4.170 0.000 0.000 0.307 334 I C -0.779 175.311 176.117 -0.044 0.000 1.033 334 I CA -1.393 59.888 61.300 -0.031 0.000 1.071 334 I CB 2.210 40.187 38.000 -0.038 0.000 1.255 334 I HN 0.369 nan 8.210 nan 0.000 0.445 335 V N 2.944 122.841 119.914 -0.029 0.000 2.604 335 V HA 0.500 4.620 4.120 0.000 0.000 0.305 335 V C -0.390 175.692 176.094 -0.020 0.000 1.043 335 V CA -0.326 61.961 62.300 -0.021 0.000 0.888 335 V CB 1.460 33.289 31.823 0.011 0.000 0.995 335 V HN 0.961 nan 8.190 nan 0.000 0.429 336 C N 4.717 123.997 119.300 -0.033 0.000 2.707 336 C HA 0.646 5.107 4.460 0.000 0.000 0.313 336 C C 0.042 174.976 174.990 -0.094 0.000 1.209 336 C CA -0.859 58.138 59.018 -0.035 0.000 1.635 336 C CB 1.506 29.261 27.740 0.025 0.000 2.206 336 C HN 0.735 nan 8.230 nan 0.000 0.485 337 I N 2.354 122.822 120.570 -0.170 0.000 2.472 337 I HA 0.571 4.741 4.170 0.000 0.000 0.290 337 I C 0.487 176.361 176.117 -0.406 0.000 1.016 337 I CA 0.319 61.400 61.300 -0.365 0.000 1.348 337 I CB 0.815 38.533 38.000 -0.469 0.000 1.417 337 I HN 0.812 nan 8.210 nan 0.000 0.521 338 A N 3.961 126.479 122.820 -0.503 0.000 2.515 338 A HA 0.763 5.084 4.320 0.000 0.000 0.296 338 A C -0.625 176.696 177.584 -0.438 0.000 1.094 338 A CA -0.518 51.111 52.037 -0.681 0.000 0.718 338 A CB 1.716 20.059 19.000 -1.096 0.000 1.307 338 A HN 0.593 nan 8.150 nan 0.000 0.408 339 T N 1.203 115.534 114.554 -0.373 0.000 2.795 339 T HA 0.463 4.813 4.350 0.000 0.000 0.282 339 T C -0.150 174.465 174.700 -0.142 0.000 0.980 339 T CA -0.251 61.724 62.100 -0.208 0.000 1.012 339 T CB 1.116 69.892 68.868 -0.153 0.000 0.936 339 T HN 0.500 nan 8.240 nan 0.000 0.457 340 V N 5.625 125.505 119.914 -0.056 0.000 2.446 340 V HA 0.088 4.208 4.120 0.000 0.000 0.276 340 V C 1.733 177.841 176.094 0.023 0.000 1.030 340 V CA 0.036 62.356 62.300 0.033 0.000 1.033 340 V CB 0.255 32.116 31.823 0.064 0.000 0.993 340 V HN 0.815 nan 8.190 nan 0.000 0.477 341 R N 2.705 123.234 120.500 0.047 0.000 2.105 341 R HA -0.150 4.190 4.340 0.000 0.000 0.239 341 R C 2.370 178.686 176.300 0.027 0.000 1.135 341 R CA 1.597 57.715 56.100 0.031 0.000 0.967 341 R CB -0.248 30.083 30.300 0.050 0.000 0.861 341 R HN 0.879 nan 8.270 nan 0.000 0.442 342 S N -0.161 115.561 115.700 0.036 0.000 2.406 342 S HA -0.094 4.376 4.470 0.000 0.000 0.228 342 S C 1.933 176.536 174.600 0.006 0.000 1.020 342 S CA 1.277 59.487 58.200 0.018 0.000 0.965 342 S CB 0.060 63.267 63.200 0.011 0.000 0.798 342 S HN 0.362 nan 8.310 nan 0.000 0.488 343 S N -0.957 114.745 115.700 0.004 0.000 2.593 343 S HA 0.549 5.019 4.470 0.000 0.000 0.235 343 S C 1.596 176.193 174.600 -0.005 0.000 1.059 343 S CA 0.541 58.739 58.200 -0.003 0.000 0.953 343 S CB 0.010 63.207 63.200 -0.005 0.000 0.897 343 S HN 1.482 nan 8.310 nan 0.000 0.507 344 G N 1.853 110.647 108.800 -0.009 0.000 2.176 344 G HA2 -0.309 3.651 3.960 0.000 0.000 0.253 344 G HA3 -0.309 3.651 3.960 0.000 0.000 0.253 344 G C -0.034 174.853 174.900 -0.022 0.000 0.979 344 G CA 0.381 45.469 45.100 -0.020 0.000 0.641 344 G HN 0.795 nan 8.290 nan 0.000 0.530 345 K N 0.638 121.032 120.400 -0.011 0.000 2.382 345 K HA 0.490 4.810 4.320 0.000 0.000 0.275 345 K C 0.666 177.252 176.600 -0.022 0.000 1.009 345 K CA -0.466 55.822 56.287 0.002 0.000 0.970 345 K CB 0.118 32.627 32.500 0.015 0.000 0.934 345 K HN 0.238 nan 8.250 nan 0.000 0.479 346 L N 5.388 126.602 121.223 -0.014 0.000 2.292 346 L HA 0.354 4.694 4.340 0.000 0.000 0.284 346 L C -0.023 176.833 176.870 -0.023 0.000 1.065 346 L CA -0.857 53.911 54.840 -0.120 0.000 0.806 346 L CB 1.166 43.089 42.059 -0.227 0.000 1.175 346 L HN 0.504 nan 8.230 nan 0.000 0.431 347 V N 0.133 119.986 119.914 -0.102 0.000 3.126 347 V HA 0.948 5.068 4.120 0.000 0.000 0.314 347 V C -0.272 175.782 176.094 -0.067 0.000 1.138 347 V CA -0.878 61.459 62.300 0.062 0.000 1.034 347 V CB 1.784 33.699 31.823 0.153 0.000 1.075 347 V HN 0.785 nan 8.190 nan 0.000 0.442 348 A N 1.004 123.883 122.820 0.097 0.000 2.324 348 A HA 0.892 5.213 4.320 0.000 0.000 0.330 348 A C -0.681 176.935 177.584 0.054 0.000 1.165 348 A CA -0.684 51.390 52.037 0.062 0.000 0.813 348 A CB 1.504 20.613 19.000 0.183 0.000 1.197 348 A HN 1.463 nan 8.150 nan 0.000 0.484 349 V N 3.034 122.952 119.914 0.006 0.000 2.525 349 V HA 0.372 4.492 4.120 0.000 0.000 0.299 349 V C -0.235 175.828 176.094 -0.051 0.000 1.034 349 V CA -0.765 61.544 62.300 0.014 0.000 0.863 349 V CB 1.546 33.379 31.823 0.016 0.000 0.999 349 V HN 1.010 nan 8.190 nan 0.000 0.423 350 K N 3.615 124.005 120.400 -0.018 0.000 2.130 350 K HA 0.758 5.078 4.320 0.000 0.000 0.268 350 K C -0.901 175.649 176.600 -0.083 0.000 0.983 350 K CA -0.861 55.398 56.287 -0.046 0.000 0.893 350 K CB 1.897 34.396 32.500 -0.002 0.000 1.066 350 K HN 0.518 nan 8.250 nan 0.000 0.450 351 K N 3.691 124.013 120.400 -0.129 0.000 2.463 351 K HA 0.348 4.668 4.320 0.000 0.000 0.255 351 K C -1.105 175.507 176.600 0.021 0.000 0.942 351 K CA -0.544 55.673 56.287 -0.117 0.000 0.814 351 K CB 1.841 34.136 32.500 -0.343 0.000 1.122 351 K HN 0.524 nan 8.250 nan 0.000 0.425 352 M N 2.053 121.720 119.600 0.112 0.000 2.190 352 M HA 0.181 4.661 4.480 0.000 0.000 0.312 352 M C -0.808 175.571 176.300 0.131 0.000 0.990 352 M CA -0.735 54.626 55.300 0.101 0.000 0.927 352 M CB 1.724 34.383 32.600 0.097 0.000 1.571 352 M HN 0.425 nan 8.290 nan 0.000 0.427 353 D N 2.735 123.196 120.400 0.102 0.000 2.343 353 D HA 0.103 4.743 4.640 0.000 0.000 0.255 353 D C 0.555 176.917 176.300 0.103 0.000 1.187 353 D CA -0.142 53.920 54.000 0.104 0.000 0.875 353 D CB 1.216 42.055 40.800 0.065 0.000 1.136 353 D HN 0.505 nan 8.370 nan 0.000 0.469 354 L N 4.154 125.470 121.223 0.155 0.000 2.353 354 L HA -0.081 4.260 4.340 0.000 0.000 0.220 354 L C 2.223 179.145 176.870 0.086 0.000 1.133 354 L CA 1.285 56.233 54.840 0.179 0.000 0.798 354 L CB -0.293 41.981 42.059 0.358 0.000 0.922 354 L HN 0.386 nan 8.230 nan 0.000 0.445 355 R N -0.996 119.517 120.500 0.022 0.000 2.334 355 R HA 0.105 4.445 4.340 0.000 0.000 0.216 355 R C 0.792 177.064 176.300 -0.046 0.000 0.905 355 R CA 0.200 56.254 56.100 -0.078 0.000 1.064 355 R CB 0.166 30.357 30.300 -0.182 0.000 1.046 355 R HN 0.196 nan 8.270 nan 0.000 0.508 356 K N 0.511 120.905 120.400 -0.010 0.000 2.646 356 K HA 0.166 4.486 4.320 0.000 0.000 0.206 356 K C -0.361 176.249 176.600 0.017 0.000 1.069 356 K CA -0.127 56.160 56.287 0.001 0.000 1.067 356 K CB 0.973 33.481 32.500 0.013 0.000 0.807 356 K HN -0.062 nan 8.250 nan 0.000 0.482 357 Q N 0.723 120.527 119.800 0.006 0.000 2.245 357 Q HA 0.013 4.353 4.340 0.000 0.000 0.256 357 Q C 1.225 177.229 176.000 0.006 0.000 0.942 357 Q CA -0.066 55.752 55.803 0.025 0.000 0.896 357 Q CB 1.846 30.595 28.738 0.017 0.000 1.272 357 Q HN 0.168 nan 8.270 nan 0.000 0.442 358 Q N 1.926 121.742 119.800 0.026 0.000 2.124 358 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 358 Q C 0.511 176.496 176.000 -0.025 0.000 0.977 358 Q CA 1.329 57.131 55.803 -0.001 0.000 0.850 358 Q CB 0.148 28.887 28.738 0.001 0.000 0.901 358 Q HN 0.565 nan 8.270 nan 0.000 0.429 359 R N -0.345 120.143 120.500 -0.020 0.000 2.545 359 R HA 0.425 4.765 4.340 0.000 0.000 0.289 359 R C 1.009 177.299 176.300 -0.016 0.000 1.327 359 R CA -0.375 55.707 56.100 -0.030 0.000 1.040 359 R CB 0.789 31.064 30.300 -0.041 0.000 1.176 359 R HN 0.366 nan 8.270 nan 0.000 0.518 360 R N 1.694 122.138 120.500 -0.094 0.000 2.117 360 R HA -0.164 4.176 4.340 0.000 0.000 0.243 360 R C 1.135 177.396 176.300 -0.065 0.000 1.143 360 R CA 2.243 58.209 56.100 -0.222 0.000 0.968 360 R CB 0.276 30.245 30.300 -0.551 0.000 0.863 360 R HN 0.583 nan 8.270 nan 0.000 0.444 361 E N 0.717 120.962 120.200 0.075 0.000 2.265 361 E HA -0.204 4.146 4.350 0.000 0.000 0.196 361 E C 2.004 178.838 176.600 0.389 0.000 0.996 361 E CA 0.815 57.443 56.400 0.380 0.000 0.832 361 E CB -0.417 29.448 29.700 0.275 0.000 0.756 361 E HN 0.474 nan 8.360 nan 0.000 0.491 362 L N 0.518 121.877 121.223 0.228 0.000 2.265 362 L HA -0.079 4.261 4.340 0.000 0.000 0.215 362 L C 2.492 179.506 176.870 0.240 0.000 1.117 362 L CA 0.514 55.485 54.840 0.218 0.000 0.782 362 L CB -0.468 41.696 42.059 0.175 0.000 0.914 362 L HN 0.087 nan 8.230 nan 0.000 0.441 363 L N -1.414 119.943 121.223 0.225 0.000 2.265 363 L HA -0.205 4.135 4.340 0.000 0.000 0.215 363 L C 2.228 179.135 176.870 0.060 0.000 1.117 363 L CA 1.078 55.998 54.840 0.134 0.000 0.782 363 L CB -0.461 41.671 42.059 0.120 0.000 0.914 363 L HN 0.171 nan 8.230 nan 0.000 0.441 364 F N 0.001 120.046 119.950 0.158 0.000 2.325 364 F HA -0.129 4.398 4.527 0.000 0.000 0.299 364 F C 2.323 178.165 175.800 0.070 0.000 1.090 364 F CA 0.810 58.861 58.000 0.085 0.000 1.392 364 F CB -0.379 38.663 39.000 0.070 0.000 1.053 364 F HN 0.156 nan 8.300 nan 0.000 0.521 365 N N 0.317 119.171 118.700 0.257 0.000 2.062 365 N HA -0.190 4.551 4.740 0.000 0.000 0.191 365 N C 1.975 177.561 175.510 0.126 0.000 1.042 365 N CA 1.412 54.569 53.050 0.179 0.000 0.845 365 N CB -0.746 37.841 38.487 0.167 0.000 1.024 365 N HN 0.350 nan 8.380 nan 0.000 0.424 366 E N 0.971 121.239 120.200 0.113 0.000 2.058 366 E HA -0.146 4.204 4.350 0.000 0.000 0.194 366 E C 1.850 178.471 176.600 0.035 0.000 0.997 366 E CA 1.605 58.046 56.400 0.069 0.000 0.801 366 E CB 0.104 29.849 29.700 0.074 0.000 0.746 366 E HN 0.215 nan 8.360 nan 0.000 0.450 367 V N -1.316 118.628 119.914 0.049 0.000 2.720 367 V HA -0.144 3.976 4.120 0.000 0.000 0.256 367 V C 2.064 178.178 176.094 0.034 0.000 1.082 367 V CA 1.370 63.686 62.300 0.027 0.000 1.101 367 V CB -0.215 31.617 31.823 0.014 0.000 0.693 367 V HN 0.144 nan 8.190 nan 0.000 0.479 368 V N -0.020 119.932 119.914 0.064 0.000 2.436 368 V HA 0.088 4.208 4.120 0.000 0.000 0.240 368 V C 2.402 178.523 176.094 0.046 0.000 1.040 368 V CA 1.564 63.902 62.300 0.063 0.000 1.052 368 V CB -0.164 31.713 31.823 0.090 0.000 0.707 368 V HN 0.375 nan 8.190 nan 0.000 0.469 369 I N -0.019 120.577 120.570 0.044 0.000 2.226 369 I HA -0.201 3.969 4.170 0.000 0.000 0.245 369 I C 2.017 178.129 176.117 -0.008 0.000 1.100 369 I CA 1.425 62.744 61.300 0.031 0.000 1.374 369 I CB -0.193 37.830 38.000 0.039 0.000 1.057 369 I HN 0.270 nan 8.210 nan 0.000 0.413 370 M N 0.135 119.695 119.600 -0.067 0.000 2.431 370 M HA 0.134 4.614 4.480 0.000 0.000 0.237 370 M C 0.742 177.027 176.300 -0.025 0.000 1.130 370 M CA 0.070 55.282 55.300 -0.146 0.000 1.002 370 M CB -0.895 31.493 32.600 -0.353 0.000 1.524 370 M HN 0.084 nan 8.290 nan 0.000 0.482 371 R N 2.208 122.716 120.500 0.014 0.000 2.522 371 R HA -0.040 4.300 4.340 0.000 0.000 0.284 371 R C -0.153 176.186 176.300 0.066 0.000 1.032 371 R CA 0.686 56.805 56.100 0.032 0.000 1.049 371 R CB 0.193 30.509 30.300 0.028 0.000 0.956 371 R HN 0.297 nan 8.270 nan 0.000 0.422 372 D N 1.616 122.055 120.400 0.067 0.000 3.039 372 D HA -0.302 4.338 4.640 0.000 0.000 0.222 372 D C -0.729 175.620 176.300 0.082 0.000 1.179 372 D CA 1.164 55.206 54.000 0.069 0.000 0.880 372 D CB -1.391 39.437 40.800 0.047 0.000 1.115 372 D HN 0.536 nan 8.370 nan 0.000 0.416 373 Y N 0.933 121.215 120.300 -0.030 0.000 2.377 373 Y HA 0.259 4.810 4.550 0.000 0.000 0.330 373 Y C 0.319 176.209 175.900 -0.017 0.000 1.108 373 Y CA 0.484 58.563 58.100 -0.035 0.000 1.308 373 Y CB 0.835 39.237 38.460 -0.096 0.000 1.216 373 Y HN -0.243 nan 8.280 nan 0.000 0.518 374 Q N 5.719 125.397 119.800 -0.203 0.000 2.275 374 Q HA 0.321 4.661 4.340 0.000 0.000 0.266 374 Q C -1.528 174.428 176.000 -0.074 0.000 1.002 374 Q CA -0.892 54.878 55.803 -0.056 0.000 0.761 374 Q CB 1.777 30.486 28.738 -0.048 0.000 1.255 374 Q HN 0.803 nan 8.270 nan 0.000 0.446 375 H N 0.188 119.257 119.070 -0.003 0.000 3.038 375 H HA 0.169 4.725 4.556 0.000 0.000 0.362 375 H C 0.927 176.291 175.328 0.059 0.000 1.167 375 H CA 0.395 56.458 56.048 0.026 0.000 1.197 375 H CB 2.243 32.084 29.762 0.132 0.000 1.840 375 H HN 0.619 nan 8.280 nan 0.000 0.540 376 E N 1.881 121.885 120.200 -0.326 0.000 2.265 376 E HA -0.130 4.220 4.350 0.000 0.000 0.196 376 E C 0.008 176.644 176.600 0.059 0.000 0.996 376 E CA 1.667 57.993 56.400 -0.123 0.000 0.832 376 E CB -0.579 29.003 29.700 -0.198 0.000 0.756 376 E HN 0.732 nan 8.360 nan 0.000 0.491 377 N N -0.568 118.310 118.700 0.297 0.000 2.273 377 N HA 0.274 5.014 4.740 0.000 0.000 0.231 377 N C -1.237 174.437 175.510 0.274 0.000 1.134 377 N CA -0.066 53.150 53.050 0.278 0.000 0.856 377 N CB 1.656 40.314 38.487 0.286 0.000 1.068 377 N HN 0.105 nan 8.380 nan 0.000 0.510 378 V N 1.107 121.196 119.914 0.293 0.000 2.531 378 V HA 0.277 4.397 4.120 0.000 0.000 0.301 378 V C 0.141 176.320 176.094 0.143 0.000 1.034 378 V CA -1.009 61.434 62.300 0.238 0.000 0.865 378 V CB 2.166 34.148 31.823 0.264 0.000 0.995 378 V HN -0.174 nan 8.190 nan 0.000 0.424 379 V N 3.936 123.918 119.914 0.114 0.000 2.540 379 V HA 0.040 4.160 4.120 0.000 0.000 0.297 379 V C 0.699 176.762 176.094 -0.052 0.000 1.024 379 V CA 0.250 62.572 62.300 0.036 0.000 1.105 379 V CB 0.690 32.544 31.823 0.050 0.000 0.938 379 V HN 0.951 nan 8.190 nan 0.000 0.482 380 E N 4.813 124.947 120.200 -0.110 0.000 2.316 380 E HA 0.251 4.601 4.350 0.000 0.000 0.275 380 E C -0.164 176.176 176.600 -0.434 0.000 1.029 380 E CA -0.478 55.796 56.400 -0.210 0.000 0.871 380 E CB 0.803 30.406 29.700 -0.161 0.000 1.022 380 E HN 0.677 nan 8.360 nan 0.000 0.418 381 M N 5.500 124.925 119.600 -0.291 0.000 2.157 381 M HA 0.151 4.631 4.480 0.000 0.000 0.354 381 M C -0.890 175.317 176.300 -0.156 0.000 1.170 381 M CA -0.372 54.782 55.300 -0.245 0.000 1.060 381 M CB 0.555 33.082 32.600 -0.121 0.000 1.615 381 M HN 0.678 nan 8.290 nan 0.000 0.460 382 Y N 2.413 122.756 120.300 0.071 0.000 2.301 382 Y HA 0.314 4.864 4.550 0.000 0.000 0.295 382 Y C 0.737 176.669 175.900 0.054 0.000 1.126 382 Y CA -0.036 58.109 58.100 0.076 0.000 1.154 382 Y CB 0.286 38.818 38.460 0.119 0.000 1.075 382 Y HN 0.568 nan 8.280 nan 0.000 0.534 383 N N -1.061 117.764 118.700 0.208 0.000 2.823 383 N HA 0.356 5.096 4.740 0.000 0.000 0.251 383 N C -1.449 173.990 175.510 -0.119 0.000 1.392 383 N CA -0.226 52.821 53.050 -0.005 0.000 0.864 383 N CB 2.432 40.941 38.487 0.035 0.000 1.481 383 N HN 0.014 nan 8.380 nan 0.000 0.508 384 S N 0.021 115.480 115.700 -0.401 0.000 2.549 384 S HA 0.828 5.298 4.470 0.000 0.000 0.280 384 S C -1.707 172.555 174.600 -0.562 0.000 1.109 384 S CA -0.566 57.467 58.200 -0.279 0.000 0.905 384 S CB 1.612 64.756 63.200 -0.094 0.000 1.081 384 S HN 0.497 nan 8.310 nan 0.000 0.477 385 Y N 0.110 120.469 120.300 0.098 0.000 2.571 385 Y HA 0.612 5.162 4.550 0.000 0.000 0.341 385 Y C -0.957 174.915 175.900 -0.047 0.000 1.076 385 Y CA -1.157 56.953 58.100 0.015 0.000 1.029 385 Y CB 1.537 39.989 38.460 -0.013 0.000 1.308 385 Y HN 0.740 nan 8.280 nan 0.000 0.461 386 L N 3.127 124.384 121.223 0.057 0.000 2.257 386 L HA 0.695 5.035 4.340 0.000 0.000 0.290 386 L C -1.209 175.568 176.870 -0.154 0.000 1.044 386 L CA -0.488 54.326 54.840 -0.044 0.000 0.810 386 L CB 0.691 42.717 42.059 -0.055 0.000 1.193 386 L HN 0.462 nan 8.230 nan 0.000 0.425 387 V N 7.107 126.844 119.914 -0.295 0.000 2.266 387 V HA 0.690 4.811 4.120 0.000 0.000 0.271 387 V C 0.977 176.921 176.094 -0.249 0.000 1.032 387 V CA 0.188 62.205 62.300 -0.472 0.000 0.806 387 V CB -0.078 31.032 31.823 -1.189 0.000 1.052 387 V HN 1.109 nan 8.190 nan 0.000 0.449 388 G N 4.579 113.292 108.800 -0.146 0.000 2.596 388 G HA2 -0.286 3.674 3.960 0.000 0.000 0.304 388 G HA3 -0.286 3.674 3.960 0.000 0.000 0.304 388 G C 0.400 175.309 174.900 0.015 0.000 1.189 388 G CA 0.651 45.720 45.100 -0.051 0.000 0.986 388 G HN 0.573 nan 8.290 nan 0.000 0.548 389 D N 2.753 123.199 120.400 0.078 0.000 2.342 389 D HA 0.254 4.894 4.640 0.000 0.000 0.221 389 D C 0.679 177.078 176.300 0.165 0.000 1.101 389 D CA 0.552 54.654 54.000 0.171 0.000 0.837 389 D CB 0.372 41.289 40.800 0.194 0.000 0.938 389 D HN 0.594 nan 8.370 nan 0.000 0.508 390 E N 0.542 120.822 120.200 0.133 0.000 2.238 390 E HA 0.355 4.706 4.350 0.000 0.000 0.267 390 E C -0.896 175.826 176.600 0.203 0.000 0.887 390 E CA -1.040 55.487 56.400 0.213 0.000 0.769 390 E CB 2.671 32.592 29.700 0.369 0.000 1.187 390 E HN -0.106 nan 8.360 nan 0.000 0.416 391 L N 3.060 124.428 121.223 0.243 0.000 2.281 391 L HA 0.364 4.704 4.340 0.000 0.000 0.285 391 L C -1.589 175.549 176.870 0.447 0.000 1.074 391 L CA -0.191 54.790 54.840 0.236 0.000 0.817 391 L CB 0.122 42.267 42.059 0.144 0.000 1.168 391 L HN 0.451 nan 8.230 nan 0.000 0.434 392 W N 5.157 126.518 121.300 0.101 0.000 2.478 392 W HA 0.620 5.280 4.660 0.000 0.000 0.318 392 W C -0.881 175.734 176.519 0.161 0.000 1.062 392 W CA -0.945 56.481 57.345 0.136 0.000 1.210 392 W CB 1.647 31.209 29.460 0.170 0.000 1.325 392 W HN 0.173 nan 8.180 nan 0.000 0.496 393 V N 4.542 124.643 119.914 0.313 0.000 2.407 393 V HA 0.376 4.497 4.120 0.000 0.000 0.291 393 V C -0.320 175.903 176.094 0.216 0.000 1.018 393 V CA -1.121 61.306 62.300 0.212 0.000 0.842 393 V CB 1.403 33.294 31.823 0.113 0.000 0.996 393 V HN 0.220 nan 8.190 nan 0.000 0.426 394 V N 6.890 126.971 119.914 0.278 0.000 2.432 394 V HA 0.577 4.697 4.120 0.000 0.000 0.275 394 V C 0.094 176.306 176.094 0.197 0.000 1.043 394 V CA -0.081 62.402 62.300 0.304 0.000 0.925 394 V CB 1.211 33.322 31.823 0.480 0.000 0.985 394 V HN 0.869 nan 8.190 nan 0.000 0.466 395 M N 2.344 122.018 119.600 0.122 0.000 2.618 395 M HA 0.462 4.942 4.480 0.000 0.000 0.281 395 M C -0.328 175.943 176.300 -0.048 0.000 1.267 395 M CA -0.647 54.571 55.300 -0.137 0.000 0.845 395 M CB 2.308 34.873 32.600 -0.058 0.000 1.732 395 M HN 0.624 nan 8.290 nan 0.000 0.461 396 E N 1.323 121.360 120.200 -0.271 0.000 2.465 396 E HA 0.011 4.362 4.350 0.000 0.000 0.260 396 E C -1.540 175.172 176.600 0.188 0.000 0.980 396 E CA 0.014 56.459 56.400 0.075 0.000 0.927 396 E CB 0.630 30.322 29.700 -0.014 0.000 0.934 396 E HN 0.432 nan 8.360 nan 0.000 0.459 397 F N 6.382 126.387 119.950 0.092 0.000 2.420 397 F HA 0.228 4.755 4.527 0.000 0.000 0.352 397 F C -0.880 174.952 175.800 0.055 0.000 1.108 397 F CA -1.018 57.017 58.000 0.058 0.000 1.162 397 F CB 0.518 39.550 39.000 0.054 0.000 1.118 397 F HN 0.318 nan 8.300 nan 0.000 0.510 398 L N 8.128 129.114 121.223 -0.396 0.000 2.321 398 L HA 0.174 4.514 4.340 0.000 0.000 0.272 398 L C 1.267 177.712 176.870 -0.709 0.000 1.050 398 L CA -0.136 54.455 54.840 -0.415 0.000 0.893 398 L CB 1.011 42.975 42.059 -0.158 0.000 1.272 398 L HN 0.702 nan 8.230 nan 0.000 0.435 399 E N 1.570 121.242 120.200 -0.880 0.000 2.338 399 E HA -0.116 4.234 4.350 0.000 0.000 0.197 399 E C 1.376 177.817 176.600 -0.265 0.000 1.007 399 E CA 0.996 56.933 56.400 -0.771 0.000 0.849 399 E CB 0.209 29.633 29.700 -0.461 0.000 0.774 399 E HN 0.633 nan 8.360 nan 0.000 0.506 400 G N 0.877 109.569 108.800 -0.181 0.000 2.744 400 G HA2 0.255 4.215 3.960 0.000 0.000 0.211 400 G HA3 0.255 4.215 3.960 0.000 0.000 0.211 400 G C 0.876 175.740 174.900 -0.061 0.000 1.143 400 G CA 0.356 45.408 45.100 -0.080 0.000 0.788 400 G HN 0.669 nan 8.290 nan 0.000 0.534 401 G N -0.735 108.018 108.800 -0.078 0.000 2.642 401 G HA2 0.317 4.277 3.960 0.000 0.000 0.231 401 G HA3 0.317 4.277 3.960 0.000 0.000 0.231 401 G C 0.129 175.013 174.900 -0.027 0.000 1.338 401 G CA -0.195 44.887 45.100 -0.030 0.000 0.883 401 G HN 1.359 nan 8.290 nan 0.000 0.570 402 A N -1.486 121.329 122.820 -0.009 0.000 2.299 402 A HA 0.798 5.118 4.320 0.000 0.000 0.332 402 A C 1.250 178.829 177.584 -0.008 0.000 1.131 402 A CA 0.383 52.412 52.037 -0.014 0.000 0.844 402 A CB 1.510 20.503 19.000 -0.013 0.000 1.251 402 A HN 1.995 nan 8.150 nan 0.000 0.486 403 L N 1.024 122.236 121.223 -0.019 0.000 2.275 403 L HA -0.048 4.292 4.340 0.000 0.000 0.215 403 L C 2.188 179.057 176.870 -0.000 0.000 1.119 403 L CA 2.620 57.453 54.840 -0.012 0.000 0.790 403 L CB -0.673 41.373 42.059 -0.022 0.000 0.919 403 L HN 0.831 nan 8.230 nan 0.000 0.443 404 T N -1.020 113.532 114.554 -0.003 0.000 2.720 404 T HA -0.239 4.111 4.350 0.000 0.000 0.268 404 T C 1.505 176.230 174.700 0.042 0.000 1.037 404 T CA 1.683 63.788 62.100 0.009 0.000 1.144 404 T CB -0.373 68.499 68.868 0.007 0.000 0.864 404 T HN 0.479 nan 8.240 nan 0.000 0.444 405 D N 0.570 121.013 120.400 0.071 0.000 2.144 405 D HA -0.044 4.597 4.640 0.000 0.000 0.199 405 D C 1.931 178.334 176.300 0.171 0.000 0.984 405 D CA 0.782 54.877 54.000 0.158 0.000 0.834 405 D CB -0.258 40.608 40.800 0.109 0.000 0.955 405 D HN 0.381 nan 8.370 nan 0.000 0.465 406 I N 0.034 120.652 120.570 0.080 0.000 2.202 406 I HA -0.201 3.969 4.170 0.000 0.000 0.242 406 I C 2.489 178.629 176.117 0.038 0.000 1.091 406 I CA 1.014 62.349 61.300 0.059 0.000 1.368 406 I CB -0.331 37.684 38.000 0.025 0.000 1.058 406 I HN 0.081 nan 8.210 nan 0.000 0.410 407 V N -1.274 118.646 119.914 0.010 0.000 2.626 407 V HA -0.178 3.942 4.120 0.000 0.000 0.252 407 V C 2.312 178.371 176.094 -0.058 0.000 1.067 407 V CA 2.093 64.380 62.300 -0.021 0.000 1.081 407 V CB -1.610 30.197 31.823 -0.026 0.000 0.686 407 V HN 0.601 nan 8.190 nan 0.000 0.468 408 T N -3.655 110.847 114.554 -0.085 0.000 3.067 408 T HA 0.032 4.382 4.350 0.000 0.000 0.257 408 T C 1.578 176.026 174.700 -0.420 0.000 1.105 408 T CA 1.232 63.184 62.100 -0.246 0.000 1.104 408 T CB -0.417 68.269 68.868 -0.303 0.000 0.925 408 T HN 0.674 nan 8.240 nan 0.000 0.498 409 H N 0.778 119.847 119.070 -0.000 0.000 3.170 409 H HA 0.303 4.859 4.556 0.000 0.000 0.264 409 H C 0.843 176.169 175.328 -0.003 0.000 1.113 409 H CA 0.703 56.752 56.048 0.001 0.000 1.194 409 H CB 1.077 30.841 29.762 0.004 0.000 1.553 409 H HN 0.578 nan 8.280 nan 0.000 0.538 410 T N -1.867 112.733 114.554 0.077 0.000 2.887 410 T HA 0.441 4.791 4.350 0.000 0.000 0.292 410 T C -0.559 174.147 174.700 0.011 0.000 1.087 410 T CA -0.932 61.194 62.100 0.044 0.000 1.009 410 T CB 3.069 71.960 68.868 0.039 0.000 1.203 410 T HN 0.015 nan 8.240 nan 0.000 0.518 411 R N 1.728 122.230 120.500 0.004 0.000 2.275 411 R HA 0.577 4.917 4.340 0.000 0.000 0.326 411 R C -0.123 176.173 176.300 -0.008 0.000 0.973 411 R CA -0.569 55.526 56.100 -0.008 0.000 0.854 411 R CB -0.396 29.896 30.300 -0.012 0.000 1.156 411 R HN 0.824 nan 8.270 nan 0.000 0.487 412 M N 4.042 123.637 119.600 -0.009 0.000 2.238 412 M HA 0.239 4.719 4.480 0.000 0.000 0.347 412 M C 0.724 177.019 176.300 -0.007 0.000 1.173 412 M CA -0.054 55.242 55.300 -0.007 0.000 1.147 412 M CB 0.599 33.196 32.600 -0.004 0.000 1.547 412 M HN 0.780 nan 8.290 nan 0.000 0.455 413 N N 1.187 119.882 118.700 -0.008 0.000 2.447 413 N HA 0.145 4.885 4.740 0.000 0.000 0.271 413 N C -0.011 175.501 175.510 0.004 0.000 1.226 413 N CA -0.519 52.527 53.050 -0.006 0.000 0.980 413 N CB 0.495 38.974 38.487 -0.014 0.000 1.206 413 N HN 0.601 nan 8.380 nan 0.000 0.558 414 E N -0.895 119.315 120.200 0.016 0.000 2.208 414 E HA -0.191 4.160 4.350 0.000 0.000 0.193 414 E C 1.054 177.615 176.600 -0.066 0.000 0.988 414 E CA 0.625 57.058 56.400 0.054 0.000 0.828 414 E CB -0.023 29.757 29.700 0.132 0.000 0.763 414 E HN 0.807 nan 8.360 nan 0.000 0.478 415 E N 1.329 121.477 120.200 -0.086 0.000 2.085 415 E HA -0.263 4.087 4.350 0.000 0.000 0.194 415 E C 1.948 178.477 176.600 -0.117 0.000 0.994 415 E CA 1.241 57.564 56.400 -0.129 0.000 0.801 415 E CB 0.133 29.779 29.700 -0.090 0.000 0.743 415 E HN 0.274 nan 8.360 nan 0.000 0.453 416 Q N 0.124 119.883 119.800 -0.069 0.000 2.083 416 Q HA -0.089 4.251 4.340 0.000 0.000 0.198 416 Q C 2.373 178.347 176.000 -0.042 0.000 0.969 416 Q CA 1.406 57.178 55.803 -0.052 0.000 0.838 416 Q CB -0.028 28.692 28.738 -0.031 0.000 0.900 416 Q HN 0.386 nan 8.270 nan 0.000 0.436 417 I N 0.776 121.340 120.570 -0.011 0.000 2.163 417 I HA -0.298 3.872 4.170 0.000 0.000 0.243 417 I C 2.417 178.541 176.117 0.012 0.000 1.085 417 I CA 1.049 62.376 61.300 0.045 0.000 1.347 417 I CB -0.437 37.645 38.000 0.136 0.000 1.044 417 I HN 0.180 nan 8.210 nan 0.000 0.408 418 A N 0.746 123.470 122.820 -0.159 0.000 1.933 418 A HA -0.161 4.159 4.320 0.000 0.000 0.218 418 A C 2.553 180.002 177.584 -0.224 0.000 1.175 418 A CA 1.835 53.621 52.037 -0.418 0.000 0.628 418 A CB -0.792 17.694 19.000 -0.856 0.000 0.814 418 A HN 0.444 nan 8.150 nan 0.000 0.444 419 A N -0.544 122.182 122.820 -0.156 0.000 1.902 419 A HA -0.025 4.295 4.320 0.000 0.000 0.217 419 A C 2.242 179.793 177.584 -0.055 0.000 1.181 419 A CA 1.873 53.850 52.037 -0.099 0.000 0.623 419 A CB -0.946 18.004 19.000 -0.082 0.000 0.818 419 A HN 0.394 nan 8.150 nan 0.000 0.443 420 V N -0.819 119.074 119.914 -0.035 0.000 2.307 420 V HA -0.311 3.809 4.120 0.000 0.000 0.245 420 V C 2.674 178.776 176.094 0.013 0.000 1.045 420 V CA 2.042 64.336 62.300 -0.009 0.000 1.024 420 V CB -1.086 30.737 31.823 -0.000 0.000 0.651 420 V HN 0.718 nan 8.190 nan 0.000 0.449 421 C N -0.423 118.897 119.300 0.034 0.000 2.429 421 C HA -0.129 4.331 4.460 0.000 0.000 0.277 421 C C 2.659 177.693 174.990 0.073 0.000 1.262 421 C CA 1.041 60.116 59.018 0.095 0.000 1.733 421 C CB -1.080 26.761 27.740 0.169 0.000 2.010 421 C HN 0.617 nan 8.230 nan 0.000 0.483 422 L N 2.037 123.266 121.223 0.010 0.000 2.017 422 L HA -0.060 4.280 4.340 0.000 0.000 0.208 422 L C 2.578 179.467 176.870 0.032 0.000 1.073 422 L CA 2.424 57.272 54.840 0.013 0.000 0.745 422 L CB -0.981 41.056 42.059 -0.036 0.000 0.894 422 L HN 0.266 nan 8.230 nan 0.000 0.432 423 A N -1.109 121.724 122.820 0.021 0.000 1.877 423 A HA -0.151 4.169 4.320 0.000 0.000 0.216 423 A C 2.248 179.858 177.584 0.044 0.000 1.186 423 A CA 2.127 54.187 52.037 0.039 0.000 0.620 423 A CB -1.146 17.868 19.000 0.023 0.000 0.822 423 A HN 0.321 nan 8.150 nan 0.000 0.443 424 V N -0.035 119.892 119.914 0.022 0.000 2.358 424 V HA -0.222 3.898 4.120 0.000 0.000 0.246 424 V C 2.532 178.618 176.094 -0.013 0.000 1.047 424 V CA 1.827 64.123 62.300 -0.007 0.000 1.035 424 V CB -0.736 31.073 31.823 -0.023 0.000 0.658 424 V HN 0.547 nan 8.190 nan 0.000 0.452 425 L N -0.638 120.601 121.223 0.028 0.000 2.093 425 L HA -0.205 4.135 4.340 0.000 0.000 0.208 425 L C 2.675 179.552 176.870 0.012 0.000 1.085 425 L CA 1.431 56.289 54.840 0.029 0.000 0.755 425 L CB -0.533 41.585 42.059 0.099 0.000 0.904 425 L HN 0.369 nan 8.230 nan 0.000 0.435 426 Q N -0.296 119.530 119.800 0.043 0.000 2.061 426 Q HA -0.226 4.115 4.340 0.000 0.000 0.204 426 Q C 2.464 178.445 176.000 -0.031 0.000 0.984 426 Q CA 1.747 57.593 55.803 0.073 0.000 0.846 426 Q CB -0.290 28.541 28.738 0.155 0.000 0.902 426 Q HN 0.577 nan 8.270 nan 0.000 0.421 427 A N 0.936 123.706 122.820 -0.082 0.000 1.865 427 A HA -0.183 4.137 4.320 0.000 0.000 0.217 427 A C 2.077 179.531 177.584 -0.218 0.000 1.191 427 A CA 1.283 53.165 52.037 -0.258 0.000 0.623 427 A CB -0.813 18.146 19.000 -0.068 0.000 0.826 427 A HN 0.304 nan 8.150 nan 0.000 0.444 428 L N 0.545 121.642 121.223 -0.209 0.000 2.083 428 L HA -0.189 4.151 4.340 0.000 0.000 0.209 428 L C 3.052 179.670 176.870 -0.420 0.000 1.083 428 L CA 1.507 56.091 54.840 -0.426 0.000 0.752 428 L CB -0.596 41.174 42.059 -0.482 0.000 0.899 428 L HN 0.654 nan 8.230 nan 0.000 0.433 429 S N -0.482 115.114 115.700 -0.174 0.000 2.359 429 S HA -0.159 4.311 4.470 0.000 0.000 0.224 429 S C 1.904 176.508 174.600 0.007 0.000 1.035 429 S CA 1.395 59.571 58.200 -0.039 0.000 1.018 429 S CB -0.873 62.339 63.200 0.021 0.000 0.876 429 S HN 0.174 nan 8.310 nan 0.000 0.448 430 V N 2.086 121.989 119.914 -0.019 0.000 2.379 430 V HA -0.048 4.072 4.120 0.000 0.000 0.245 430 V C 2.610 178.772 176.094 0.113 0.000 1.044 430 V CA 1.628 63.954 62.300 0.044 0.000 1.036 430 V CB -0.891 30.940 31.823 0.013 0.000 0.664 430 V HN 0.423 nan 8.190 nan 0.000 0.453 431 L N -0.680 120.593 121.223 0.084 0.000 2.017 431 L HA -0.223 4.117 4.340 0.000 0.000 0.208 431 L C 2.525 179.530 176.870 0.225 0.000 1.073 431 L CA 2.005 56.939 54.840 0.157 0.000 0.745 431 L CB -0.772 41.345 42.059 0.096 0.000 0.894 431 L HN 0.435 nan 8.230 nan 0.000 0.432 432 H N -1.036 118.093 119.070 0.099 0.000 2.389 432 H HA -0.100 4.456 4.556 0.000 0.000 0.299 432 H C 2.282 177.659 175.328 0.082 0.000 1.081 432 H CA 0.578 56.679 56.048 0.088 0.000 1.345 432 H CB 0.088 29.897 29.762 0.078 0.000 1.393 432 H HN 0.409 nan 8.280 nan 0.000 0.520 433 A N 0.893 123.837 122.820 0.207 0.000 2.019 433 A HA -0.175 4.145 4.320 0.000 0.000 0.219 433 A C 1.946 179.604 177.584 0.124 0.000 1.164 433 A CA 1.310 53.430 52.037 0.139 0.000 0.644 433 A CB -0.162 18.904 19.000 0.112 0.000 0.805 433 A HN 0.479 nan 8.150 nan 0.000 0.449 434 Q N -1.669 118.219 119.800 0.148 0.000 2.280 434 Q HA 0.282 4.622 4.340 0.000 0.000 0.201 434 Q C 0.952 177.027 176.000 0.125 0.000 0.890 434 Q CA 0.266 56.152 55.803 0.138 0.000 0.947 434 Q CB 0.276 29.124 28.738 0.183 0.000 1.081 434 Q HN 0.835 nan 8.270 nan 0.000 0.502 435 G N 0.793 109.669 108.800 0.127 0.000 2.143 435 G HA2 -0.245 3.715 3.960 0.000 0.000 0.248 435 G HA3 -0.245 3.715 3.960 0.000 0.000 0.248 435 G C 0.089 175.059 174.900 0.117 0.000 0.991 435 G CA 0.060 45.221 45.100 0.101 0.000 0.689 435 G HN 0.231 nan 8.290 nan 0.000 0.522 436 V N 1.481 121.495 119.914 0.166 0.000 2.432 436 V HA 0.572 4.693 4.120 0.000 0.000 0.275 436 V C 0.764 177.010 176.094 0.253 0.000 1.043 436 V CA -0.423 61.983 62.300 0.177 0.000 0.925 436 V CB 1.453 33.367 31.823 0.152 0.000 0.985 436 V HN 0.317 nan 8.190 nan 0.000 0.466 437 I N 4.271 124.962 120.570 0.201 0.000 2.354 437 I HA 0.348 4.518 4.170 0.000 0.000 0.292 437 I C 1.253 177.497 176.117 0.211 0.000 0.989 437 I CA -0.583 60.849 61.300 0.220 0.000 1.188 437 I CB 1.338 39.437 38.000 0.165 0.000 1.342 437 I HN 0.694 nan 8.210 nan 0.000 0.457 438 H N 7.182 126.316 119.070 0.107 0.000 2.333 438 H HA 0.033 4.589 4.556 0.000 0.000 0.302 438 H C 0.924 176.252 175.328 -0.000 0.000 1.075 438 H CA 1.693 57.701 56.048 -0.067 0.000 1.348 438 H CB 0.464 30.080 29.762 -0.243 0.000 1.393 438 H HN 0.616 nan 8.280 nan 0.000 0.509 439 R N -0.495 120.147 120.500 0.236 0.000 3.922 439 R HA -0.172 4.168 4.340 0.000 0.000 0.447 439 R C -0.523 175.934 176.300 0.262 0.000 1.035 439 R CA 1.134 57.356 56.100 0.203 0.000 1.289 439 R CB -1.572 28.832 30.300 0.173 0.000 1.906 439 R HN 0.320 nan 8.270 nan 0.000 0.540 440 D N 0.321 120.944 120.400 0.371 0.000 2.992 440 D HA 0.194 4.834 4.640 0.000 0.000 0.372 440 D C -0.397 175.940 176.300 0.062 0.000 1.374 440 D CA -0.290 53.842 54.000 0.219 0.000 0.769 440 D CB 0.317 41.165 40.800 0.079 0.000 1.215 440 D HN 0.040 nan 8.370 nan 0.000 0.473 441 I N 2.496 123.048 120.570 -0.030 0.000 2.517 441 I HA 0.165 4.335 4.170 0.000 0.000 0.285 441 I C 0.727 176.677 176.117 -0.278 0.000 1.106 441 I CA 0.511 61.668 61.300 -0.238 0.000 1.402 441 I CB -0.131 37.773 38.000 -0.161 0.000 1.399 441 I HN 0.227 nan 8.210 nan 0.000 0.535 442 K N 2.351 122.511 120.400 -0.399 0.000 2.711 442 K HA 0.231 4.551 4.320 0.000 0.000 0.294 442 K C 0.393 176.794 176.600 -0.331 0.000 1.037 442 K CA -0.447 55.472 56.287 -0.614 0.000 0.858 442 K CB 0.522 32.083 32.500 -1.564 0.000 1.521 442 K HN 0.274 nan 8.250 nan 0.000 0.386 443 S N -0.172 115.407 115.700 -0.202 0.000 2.400 443 S HA -0.198 4.272 4.470 0.000 0.000 0.232 443 S C 0.870 175.394 174.600 -0.127 0.000 1.025 443 S CA 2.025 60.163 58.200 -0.104 0.000 0.993 443 S CB -0.688 62.497 63.200 -0.026 0.000 0.808 443 S HN 0.634 nan 8.310 nan 0.000 0.478 444 D N 1.787 122.076 120.400 -0.185 0.000 2.218 444 D HA 0.005 4.645 4.640 0.000 0.000 0.204 444 D C 1.650 177.874 176.300 -0.126 0.000 0.976 444 D CA 1.299 55.215 54.000 -0.140 0.000 0.853 444 D CB -0.362 40.339 40.800 -0.165 0.000 0.939 444 D HN 0.469 nan 8.370 nan 0.000 0.481 445 S N -0.195 115.406 115.700 -0.166 0.000 2.593 445 S HA 0.092 4.562 4.470 0.000 0.000 0.217 445 S C 0.486 175.022 174.600 -0.105 0.000 0.966 445 S CA -0.013 58.106 58.200 -0.134 0.000 0.914 445 S CB 0.441 63.527 63.200 -0.190 0.000 0.776 445 S HN 0.139 nan 8.310 nan 0.000 0.523 446 I N 2.775 123.288 120.570 -0.095 0.000 2.330 446 I HA 0.424 4.594 4.170 0.000 0.000 0.289 446 I C -0.186 175.907 176.117 -0.040 0.000 1.001 446 I CA -0.716 60.546 61.300 -0.065 0.000 1.193 446 I CB 0.576 38.538 38.000 -0.064 0.000 1.345 446 I HN 0.042 nan 8.210 nan 0.000 0.461 447 L N 6.398 127.606 121.223 -0.025 0.000 2.322 447 L HA 0.667 5.007 4.340 0.000 0.000 0.269 447 L C -0.462 176.387 176.870 -0.035 0.000 1.012 447 L CA -0.885 53.939 54.840 -0.028 0.000 0.815 447 L CB 2.256 44.303 42.059 -0.020 0.000 1.295 447 L HN 0.320 nan 8.230 nan 0.000 0.438 448 L N 0.281 121.472 121.223 -0.053 0.000 2.370 448 L HA 0.548 4.888 4.340 0.000 0.000 0.266 448 L C 0.126 176.945 176.870 -0.085 0.000 1.002 448 L CA -0.657 54.147 54.840 -0.060 0.000 0.818 448 L CB 2.378 44.406 42.059 -0.052 0.000 1.325 448 L HN 0.664 nan 8.230 nan 0.000 0.418 449 T N -3.900 110.604 114.554 -0.084 0.000 2.847 449 T HA 0.174 4.524 4.350 0.000 0.000 0.279 449 T C 1.116 175.762 174.700 -0.091 0.000 0.984 449 T CA -0.083 61.965 62.100 -0.088 0.000 0.988 449 T CB 0.875 69.687 68.868 -0.093 0.000 1.040 449 T HN 0.816 nan 8.240 nan 0.000 0.528 450 H N 0.042 119.062 119.070 -0.082 0.000 2.457 450 H HA -0.038 4.518 4.556 0.000 0.000 0.297 450 H C 1.198 176.502 175.328 -0.040 0.000 1.092 450 H CA 1.647 57.660 56.048 -0.058 0.000 1.309 450 H CB -0.259 29.475 29.762 -0.047 0.000 1.382 450 H HN 0.694 nan 8.280 nan 0.000 0.535 451 D N -0.571 119.369 120.400 -0.767 0.000 2.342 451 D HA 0.129 4.769 4.640 0.000 0.000 0.221 451 D C 1.401 177.555 176.300 -0.242 0.000 1.101 451 D CA 0.267 53.959 54.000 -0.514 0.000 0.837 451 D CB -0.189 40.246 40.800 -0.609 0.000 0.938 451 D HN 0.671 nan 8.370 nan 0.000 0.508 452 G N 0.900 109.593 108.800 -0.179 0.000 2.141 452 G HA2 -0.290 3.670 3.960 0.000 0.000 0.242 452 G HA3 -0.290 3.670 3.960 0.000 0.000 0.242 452 G C 0.126 174.974 174.900 -0.088 0.000 0.982 452 G CA -0.358 44.679 45.100 -0.106 0.000 0.662 452 G HN 0.412 nan 8.290 nan 0.000 0.527 453 R N -0.463 119.979 120.500 -0.097 0.000 2.490 453 R HA 0.521 4.861 4.340 0.000 0.000 0.280 453 R C -0.012 176.261 176.300 -0.045 0.000 1.077 453 R CA -0.347 55.714 56.100 -0.064 0.000 1.065 453 R CB 1.494 31.757 30.300 -0.062 0.000 1.003 453 R HN 0.080 nan 8.270 nan 0.000 0.470 454 V N 3.519 123.419 119.914 -0.024 0.000 2.459 454 V HA 0.343 4.463 4.120 0.000 0.000 0.295 454 V C -0.195 175.908 176.094 0.014 0.000 1.029 454 V CA -0.608 61.685 62.300 -0.012 0.000 0.874 454 V CB 1.569 33.385 31.823 -0.012 0.000 0.985 454 V HN 0.684 nan 8.190 nan 0.000 0.438 455 K N 3.967 124.378 120.400 0.018 0.000 2.468 455 K HA 0.551 4.871 4.320 0.000 0.000 0.252 455 K C -1.421 175.212 176.600 0.055 0.000 0.932 455 K CA -1.023 55.297 56.287 0.055 0.000 0.794 455 K CB 2.864 35.398 32.500 0.057 0.000 1.241 455 K HN 0.418 nan 8.250 nan 0.000 0.428 456 L N 1.600 122.879 121.223 0.094 0.000 2.331 456 L HA 0.321 4.661 4.340 0.000 0.000 0.278 456 L C -0.092 176.924 176.870 0.243 0.000 1.106 456 L CA 0.844 55.733 54.840 0.082 0.000 0.824 456 L CB 1.228 43.320 42.059 0.056 0.000 1.142 456 L HN 0.704 nan 8.230 nan 0.000 0.443 457 S N 2.062 117.861 115.700 0.166 0.000 2.900 457 S HA 0.507 4.977 4.470 0.000 0.000 0.320 457 S C -1.143 173.581 174.600 0.206 0.000 1.130 457 S CA -0.414 57.946 58.200 0.267 0.000 0.863 457 S CB 0.801 64.081 63.200 0.132 0.000 1.295 457 S HN 0.751 nan 8.310 nan 0.000 0.596 458 D N 0.275 120.768 120.400 0.155 0.000 2.828 458 D HA -0.141 4.499 4.640 0.000 0.000 0.241 458 D C -0.421 175.777 176.300 -0.169 0.000 1.142 458 D CA 0.538 54.534 54.000 -0.007 0.000 0.755 458 D CB -1.308 39.442 40.800 -0.084 0.000 1.014 458 D HN 0.441 nan 8.370 nan 0.000 0.420 459 F N -0.555 119.277 119.950 -0.196 0.000 2.731 459 F HA 0.203 4.730 4.527 0.000 0.000 0.304 459 F C 2.378 178.040 175.800 -0.230 0.000 1.133 459 F CA 0.325 58.125 58.000 -0.334 0.000 1.380 459 F CB 0.485 39.365 39.000 -0.200 0.000 1.079 459 F HN 0.271 nan 8.300 nan 0.000 0.550 460 G N -0.243 108.499 108.800 -0.096 0.000 2.470 460 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 460 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 460 G C 1.168 176.164 174.900 0.160 0.000 1.121 460 G CA 0.550 45.635 45.100 -0.024 0.000 0.766 460 G HN 0.263 nan 8.290 nan 0.000 0.553 461 F N 1.117 121.025 119.950 -0.070 0.000 2.693 461 F HA 0.250 4.777 4.527 0.000 0.000 0.303 461 F C 1.939 177.713 175.800 -0.044 0.000 1.097 461 F CA -1.939 56.036 58.000 -0.043 0.000 1.330 461 F CB -1.213 37.759 39.000 -0.046 0.000 1.067 461 F HN 0.151 nan 8.300 nan 0.000 0.565 462 C N 0.764 120.124 119.300 0.101 0.000 2.705 462 C HA 0.773 5.233 4.460 0.000 0.000 0.382 462 C C 0.547 175.612 174.990 0.125 0.000 1.322 462 C CA -0.658 58.408 59.018 0.080 0.000 2.290 462 C CB 0.072 27.889 27.740 0.128 0.000 2.650 462 C HN 0.485 nan 8.230 nan 0.000 0.695 463 A N 1.564 124.457 122.820 0.122 0.000 2.515 463 A HA 0.732 5.052 4.320 0.000 0.000 0.296 463 A C -0.973 176.666 177.584 0.091 0.000 1.094 463 A CA -0.430 51.668 52.037 0.101 0.000 0.718 463 A CB 1.541 20.598 19.000 0.095 0.000 1.307 463 A HN 1.018 nan 8.150 nan 0.000 0.408 464 Q N 0.393 120.232 119.800 0.065 0.000 2.331 464 Q HA 0.582 4.922 4.340 0.000 0.000 0.267 464 Q C -0.832 175.185 176.000 0.029 0.000 1.006 464 Q CA -0.491 55.346 55.803 0.056 0.000 0.818 464 Q CB 1.629 30.398 28.738 0.052 0.000 1.276 464 Q HN 1.338 nan 8.270 nan 0.000 0.450 465 V N 1.203 121.133 119.914 0.027 0.000 2.994 465 V HA 1.012 5.132 4.120 0.000 0.000 0.318 465 V C -0.413 175.689 176.094 0.013 0.000 1.085 465 V CA -0.190 62.112 62.300 0.003 0.000 0.998 465 V CB 1.674 33.489 31.823 -0.014 0.000 1.063 465 V HN 0.916 nan 8.190 nan 0.000 0.447 466 S N 0.697 116.398 115.700 0.002 0.000 2.685 466 S HA 0.467 4.937 4.470 0.000 0.000 0.282 466 S C 0.524 175.125 174.600 0.002 0.000 1.159 466 S CA -0.274 57.931 58.200 0.008 0.000 0.833 466 S CB 1.765 64.968 63.200 0.006 0.000 1.151 466 S HN 0.688 nan 8.310 nan 0.000 0.485 467 K N 0.612 121.016 120.400 0.006 0.000 2.103 467 K HA -0.058 4.262 4.320 0.000 0.000 0.207 467 K C 1.758 178.356 176.600 -0.003 0.000 1.048 467 K CA 2.147 58.436 56.287 0.004 0.000 0.930 467 K CB -0.997 31.507 32.500 0.007 0.000 0.716 467 K HN 0.776 nan 8.250 nan 0.000 0.444 468 E N -0.428 119.769 120.200 -0.005 0.000 2.158 468 E HA 0.006 4.356 4.350 0.000 0.000 0.191 468 E C 0.349 176.938 176.600 -0.017 0.000 0.982 468 E CA 0.611 57.005 56.400 -0.010 0.000 0.823 468 E CB 0.303 29.998 29.700 -0.009 0.000 0.766 468 E HN 0.122 nan 8.360 nan 0.000 0.468 469 V N 2.145 122.047 119.914 -0.020 0.000 2.313 469 V HA 0.173 4.293 4.120 0.000 0.000 0.262 469 V C -2.197 173.874 176.094 -0.038 0.000 1.011 469 V CA -0.977 61.304 62.300 -0.033 0.000 0.858 469 V CB 1.334 33.136 31.823 -0.035 0.000 1.104 469 V HN 0.069 nan 8.190 nan 0.000 0.456 470 P HA 0.049 nan 4.420 nan 0.000 0.236 470 P C 0.511 177.774 177.300 -0.062 0.000 1.177 470 P CA 0.605 63.683 63.100 -0.036 0.000 0.773 470 P CB 0.407 32.092 31.700 -0.025 0.000 0.878 471 R N -0.672 119.769 120.500 -0.098 0.000 2.837 471 R HA 0.620 4.960 4.340 0.000 0.000 0.271 471 R C -0.067 176.078 176.300 -0.259 0.000 0.993 471 R CA -0.872 55.123 56.100 -0.175 0.000 0.931 471 R CB 1.355 31.561 30.300 -0.157 0.000 1.206 471 R HN -0.087 nan 8.270 nan 0.000 0.474 472 R N 0.889 121.088 120.500 -0.502 0.000 2.828 472 R HA 0.603 4.943 4.340 0.000 0.000 0.264 472 R C -0.283 175.571 176.300 -0.745 0.000 1.022 472 R CA -1.076 54.679 56.100 -0.574 0.000 1.021 472 R CB 1.250 31.199 30.300 -0.585 0.000 1.163 472 R HN 0.758 nan 8.270 nan 0.000 0.494 476 V N 3.437 123.300 119.914 -0.085 0.000 2.588 476 V HA 1.064 5.184 4.120 0.000 0.000 0.304 476 V C 0.486 176.493 176.094 -0.145 0.000 1.042 476 V CA 0.304 62.482 62.300 -0.204 0.000 0.877 476 V CB 1.320 33.051 31.823 -0.153 0.000 0.996 476 V HN 0.992 nan 8.190 nan 0.000 0.425 477 G N 3.416 112.118 108.800 -0.163 0.000 2.339 477 G HA2 0.300 4.260 3.960 0.000 0.000 0.275 477 G HA3 0.300 4.260 3.960 0.000 0.000 0.275 477 G C -0.861 174.171 174.900 0.220 0.000 1.323 477 G CA -0.297 44.878 45.100 0.126 0.000 0.927 477 G HN 0.569 nan 8.290 nan 0.000 0.486 478 T N 2.719 117.443 114.554 0.283 0.000 2.770 478 T HA 0.555 4.906 4.350 0.000 0.000 0.283 478 T C -1.518 173.409 174.700 0.379 0.000 0.988 478 T CA -0.881 61.422 62.100 0.339 0.000 0.957 478 T CB 2.234 71.302 68.868 0.334 0.000 0.930 478 T HN 0.230 nan 8.240 nan 0.000 0.443 479 P HA -0.212 nan 4.420 nan 0.000 0.218 479 P C 0.869 178.152 177.300 -0.028 0.000 1.165 479 P CA 1.661 64.717 63.100 -0.073 0.000 0.922 479 P CB -0.056 31.403 31.700 -0.402 0.000 0.794 480 Y N -3.163 117.303 120.300 0.276 0.000 2.421 480 Y HA -0.094 4.456 4.550 0.000 0.000 0.292 480 Y C 2.261 178.117 175.900 -0.073 0.000 1.136 480 Y CA 0.608 58.710 58.100 0.002 0.000 1.255 480 Y CB -0.947 37.333 38.460 -0.301 0.000 0.991 480 Y HN 0.153 nan 8.280 nan 0.000 0.552 481 W N -0.724 120.744 121.300 0.281 0.000 3.278 481 W HA 0.256 4.916 4.660 0.000 0.000 0.308 481 W C -0.097 176.577 176.519 0.259 0.000 1.253 481 W CA -0.180 57.312 57.345 0.245 0.000 1.759 481 W CB -0.021 29.545 29.460 0.176 0.000 1.093 481 W HN 0.008 nan 8.180 nan 0.000 0.648 482 M N 0.752 120.555 119.600 0.339 0.000 2.233 482 M HA 0.322 4.802 4.480 0.000 0.000 0.350 482 M C 0.707 176.975 176.300 -0.053 0.000 1.176 482 M CA -0.055 55.323 55.300 0.130 0.000 1.150 482 M CB 0.777 33.385 32.600 0.014 0.000 1.530 482 M HN -0.251 nan 8.290 nan 0.000 0.459 483 A N 4.691 127.360 122.820 -0.252 0.000 2.407 483 A HA 0.322 4.642 4.320 0.000 0.000 0.248 483 A C -1.539 175.634 177.584 -0.685 0.000 1.082 483 A CA -1.279 50.305 52.037 -0.755 0.000 0.785 483 A CB -0.357 18.382 19.000 -0.434 0.000 1.020 483 A HN 0.659 nan 8.150 nan 0.000 0.489 484 P HA -0.195 nan 4.420 nan 0.000 0.217 484 P C 1.091 178.188 177.300 -0.338 0.000 1.150 484 P CA 1.584 64.355 63.100 -0.548 0.000 0.832 484 P CB 0.066 31.407 31.700 -0.598 0.000 0.787 485 E N 0.296 120.307 120.200 -0.314 0.000 2.208 485 E HA -0.136 4.215 4.350 0.000 0.000 0.193 485 E C 1.971 178.495 176.600 -0.126 0.000 0.988 485 E CA 0.748 57.049 56.400 -0.166 0.000 0.828 485 E CB -1.211 28.426 29.700 -0.104 0.000 0.763 485 E HN 0.136 nan 8.360 nan 0.000 0.478 486 L N 1.449 122.524 121.223 -0.246 0.000 2.027 486 L HA -0.007 4.334 4.340 0.000 0.000 0.206 486 L C 2.366 179.130 176.870 -0.177 0.000 1.074 486 L CA 1.444 56.091 54.840 -0.321 0.000 0.745 486 L CB -0.741 40.929 42.059 -0.649 0.000 0.898 486 L HN 0.076 nan 8.230 nan 0.000 0.433 487 I N -0.564 119.890 120.570 -0.193 0.000 2.361 487 I HA -0.231 3.939 4.170 0.000 0.000 0.251 487 I C 1.641 177.700 176.117 -0.097 0.000 1.133 487 I CA 1.255 62.472 61.300 -0.137 0.000 1.413 487 I CB -0.285 37.624 38.000 -0.151 0.000 1.073 487 I HN 0.242 nan 8.210 nan 0.000 0.424 488 S N 0.537 116.178 115.700 -0.097 0.000 2.605 488 S HA 0.109 4.579 4.470 0.000 0.000 0.217 488 S C 0.525 175.107 174.600 -0.029 0.000 0.958 488 S CA -0.255 57.906 58.200 -0.065 0.000 0.919 488 S CB 0.137 63.291 63.200 -0.076 0.000 0.780 488 S HN 0.299 nan 8.310 nan 0.000 0.507 489 R N -0.249 120.250 120.500 -0.002 0.000 3.770 489 R HA -0.146 4.194 4.340 0.000 0.000 0.305 489 R C -1.042 175.281 176.300 0.039 0.000 1.184 489 R CA 0.197 56.320 56.100 0.037 0.000 0.823 489 R CB -2.921 27.386 30.300 0.011 0.000 1.285 489 R HN 0.288 nan 8.270 nan 0.000 0.499 490 L N 2.624 123.873 121.223 0.042 0.000 2.418 490 L HA 0.212 4.552 4.340 0.000 0.000 0.274 490 L C -1.408 175.504 176.870 0.070 0.000 1.135 490 L CA -1.312 53.550 54.840 0.037 0.000 0.870 490 L CB -0.106 41.966 42.059 0.021 0.000 1.154 490 L HN -0.130 nan 8.230 nan 0.000 0.462 491 P HA -0.099 nan 4.420 nan 0.000 0.255 491 P C -1.230 176.058 177.300 -0.020 0.000 1.151 491 P CA 0.594 63.654 63.100 -0.067 0.000 0.767 491 P CB -0.389 31.271 31.700 -0.068 0.000 0.736 492 Y N 1.950 122.229 120.300 -0.035 0.000 2.528 492 Y HA 0.849 5.399 4.550 0.000 0.000 0.335 492 Y C 0.539 176.418 175.900 -0.035 0.000 1.093 492 Y CA -1.153 56.924 58.100 -0.038 0.000 1.134 492 Y CB 1.180 39.613 38.460 -0.045 0.000 1.253 492 Y HN 0.418 nan 8.280 nan 0.000 0.478 493 G N 0.062 108.969 108.800 0.178 0.000 3.262 493 G HA2 0.452 4.412 3.960 0.000 0.000 0.229 493 G HA3 0.452 4.412 3.960 0.000 0.000 0.229 493 G C -2.378 172.564 174.900 0.069 0.000 1.280 493 G CA -1.972 43.168 45.100 0.065 0.000 0.951 493 G HN 0.390 nan 8.290 nan 0.000 0.589 494 P HA -0.068 nan 4.420 nan 0.000 0.220 494 P C 1.167 178.313 177.300 -0.255 0.000 1.144 494 P CA 1.170 64.031 63.100 -0.399 0.000 0.800 494 P CB 0.182 31.430 31.700 -0.754 0.000 0.772 495 E N -0.571 119.586 120.200 -0.073 0.000 2.209 495 E HA -0.158 4.192 4.350 0.000 0.000 0.196 495 E C 1.915 178.561 176.600 0.077 0.000 0.993 495 E CA 1.281 57.695 56.400 0.024 0.000 0.819 495 E CB -1.293 28.432 29.700 0.042 0.000 0.745 495 E HN 0.262 nan 8.360 nan 0.000 0.477 496 V N -0.608 119.338 119.914 0.053 0.000 2.490 496 V HA -0.249 3.871 4.120 0.000 0.000 0.250 496 V C 1.449 177.626 176.094 0.138 0.000 1.061 496 V CA 2.024 64.349 62.300 0.041 0.000 1.064 496 V CB -0.388 31.363 31.823 -0.121 0.000 0.670 496 V HN 0.007 nan 8.190 nan 0.000 0.461 497 D N 0.672 121.163 120.400 0.152 0.000 2.178 497 D HA -0.068 4.572 4.640 0.000 0.000 0.201 497 D C 2.140 178.549 176.300 0.181 0.000 0.980 497 D CA 1.406 55.524 54.000 0.196 0.000 0.842 497 D CB -0.098 40.893 40.800 0.318 0.000 0.948 497 D HN 0.441 nan 8.370 nan 0.000 0.472 498 I N 0.142 120.824 120.570 0.188 0.000 2.286 498 I HA -0.186 3.984 4.170 0.000 0.000 0.245 498 I C 2.365 178.548 176.117 0.110 0.000 1.104 498 I CA 0.580 61.955 61.300 0.125 0.000 1.397 498 I CB -1.177 36.887 38.000 0.107 0.000 1.072 498 I HN 0.260 nan 8.210 nan 0.000 0.417 499 W N 2.328 123.629 121.300 0.001 0.000 2.333 499 W HA -0.230 4.430 4.660 0.000 0.000 0.316 499 W C 2.537 179.076 176.519 0.032 0.000 1.215 499 W CA 1.941 59.284 57.345 -0.003 0.000 1.278 499 W CB -0.424 29.033 29.460 -0.004 0.000 1.154 499 W HN 0.094 nan 8.180 nan 0.000 0.486 500 S N 1.345 117.253 115.700 0.348 0.000 2.383 500 S HA -0.251 4.219 4.470 0.000 0.000 0.229 500 S C 1.709 176.407 174.600 0.165 0.000 1.030 500 S CA 1.622 60.008 58.200 0.310 0.000 1.002 500 S CB -0.889 62.482 63.200 0.285 0.000 0.829 500 S HN 0.280 nan 8.310 nan 0.000 0.467 501 L N 2.228 123.494 121.223 0.072 0.000 2.083 501 L HA 0.013 4.354 4.340 0.000 0.000 0.209 501 L C 2.241 179.090 176.870 -0.035 0.000 1.083 501 L CA 2.016 56.869 54.840 0.023 0.000 0.752 501 L CB -1.401 40.665 42.059 0.012 0.000 0.899 501 L HN 0.290 nan 8.230 nan 0.000 0.433 502 G N -0.004 108.703 108.800 -0.156 0.000 2.440 502 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 502 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 502 G C 1.506 176.249 174.900 -0.261 0.000 1.154 502 G CA 0.994 45.922 45.100 -0.286 0.000 0.767 502 G HN 0.391 nan 8.290 nan 0.000 0.552 503 I N 0.574 121.002 120.570 -0.236 0.000 2.315 503 I HA -0.064 4.106 4.170 0.000 0.000 0.248 503 I C 2.603 178.712 176.117 -0.012 0.000 1.117 503 I CA 0.936 62.129 61.300 -0.178 0.000 1.404 503 I CB -0.899 37.011 38.000 -0.151 0.000 1.071 503 I HN 0.257 nan 8.210 nan 0.000 0.419 504 M N 0.275 119.965 119.600 0.149 0.000 2.229 504 M HA -0.146 4.334 4.480 0.000 0.000 0.264 504 M C 2.199 178.527 176.300 0.047 0.000 1.063 504 M CA 1.342 56.742 55.300 0.166 0.000 1.114 504 M CB 0.096 32.771 32.600 0.125 0.000 1.387 504 M HN -0.013 nan 8.290 nan 0.000 0.420 505 V N 0.751 120.667 119.914 0.002 0.000 2.343 505 V HA -0.298 3.822 4.120 0.000 0.000 0.247 505 V C 2.219 178.274 176.094 -0.064 0.000 1.051 505 V CA 1.757 64.049 62.300 -0.014 0.000 1.036 505 V CB -0.657 31.158 31.823 -0.013 0.000 0.654 505 V HN 0.503 nan 8.190 nan 0.000 0.451 506 I N -0.123 120.378 120.570 -0.114 0.000 2.208 506 I HA -0.278 3.892 4.170 0.000 0.000 0.245 506 I C 2.576 178.616 176.117 -0.128 0.000 1.097 506 I CA 1.725 62.936 61.300 -0.147 0.000 1.363 506 I CB -0.504 37.370 38.000 -0.211 0.000 1.051 506 I HN 0.418 nan 8.210 nan 0.000 0.413 507 E N 0.607 120.749 120.200 -0.097 0.000 2.070 507 E HA -0.261 4.090 4.350 0.000 0.000 0.197 507 E C 2.285 178.849 176.600 -0.060 0.000 1.004 507 E CA 1.498 57.851 56.400 -0.079 0.000 0.805 507 E CB -0.159 29.554 29.700 0.020 0.000 0.744 507 E HN 0.511 nan 8.360 nan 0.000 0.451 508 M N 0.102 119.682 119.600 -0.034 0.000 2.296 508 M HA -0.110 4.370 4.480 0.000 0.000 0.265 508 M C 2.164 178.441 176.300 -0.037 0.000 1.064 508 M CA 0.831 56.117 55.300 -0.023 0.000 1.109 508 M CB 0.222 32.823 32.600 0.002 0.000 1.396 508 M HN 0.011 nan 8.290 nan 0.000 0.430 509 V N -0.570 119.310 119.914 -0.057 0.000 2.492 509 V HA -0.121 3.999 4.120 0.000 0.000 0.241 509 V C 1.343 177.389 176.094 -0.080 0.000 1.041 509 V CA 1.476 63.735 62.300 -0.069 0.000 1.057 509 V CB -0.252 31.520 31.823 -0.084 0.000 0.711 509 V HN 0.293 nan 8.190 nan 0.000 0.468 510 D N -0.615 119.728 120.400 -0.095 0.000 2.338 510 D HA 0.230 4.870 4.640 0.000 0.000 0.208 510 D C 1.805 178.046 176.300 -0.099 0.000 0.997 510 D CA 1.303 55.243 54.000 -0.100 0.000 0.880 510 D CB 0.923 41.649 40.800 -0.123 0.000 0.980 510 D HN 0.450 nan 8.370 nan 0.000 0.509 511 G N 0.897 109.632 108.800 -0.108 0.000 2.232 511 G HA2 -0.211 3.749 3.960 0.000 0.000 0.226 511 G HA3 -0.211 3.749 3.960 0.000 0.000 0.226 511 G C 0.120 174.917 174.900 -0.171 0.000 0.996 511 G CA 0.331 45.363 45.100 -0.113 0.000 0.626 511 G HN 0.480 nan 8.290 nan 0.000 0.509 512 E N -0.147 119.915 120.200 -0.229 0.000 2.407 512 E HA 0.637 4.987 4.350 0.000 0.000 0.279 512 E C -3.290 173.045 176.600 -0.442 0.000 1.012 512 E CA -2.187 53.960 56.400 -0.421 0.000 0.800 512 E CB 2.404 31.870 29.700 -0.390 0.000 1.276 512 E HN 0.146 nan 8.360 nan 0.000 0.452 513 P HA 0.278 nan 4.420 nan 0.000 0.276 513 P C -2.516 174.533 177.300 -0.418 0.000 1.261 513 P CA -1.579 61.153 63.100 -0.612 0.000 0.800 513 P CB -0.444 30.616 31.700 -1.066 0.000 1.066 514 P HA 0.005 nan 4.420 nan 0.000 0.267 514 P C -0.605 176.540 177.300 -0.258 0.000 1.200 514 P CA 0.573 63.391 63.100 -0.471 0.000 0.772 514 P CB -0.395 30.917 31.700 -0.647 0.000 0.855 515 Y N -0.872 119.456 120.300 0.048 0.000 4.409 515 Y HA -0.228 4.322 4.550 0.000 0.000 0.228 515 Y C 1.137 177.118 175.900 0.135 0.000 1.108 515 Y CA 0.036 58.203 58.100 0.113 0.000 1.955 515 Y CB -3.293 35.266 38.460 0.164 0.000 1.615 515 Y HN 0.308 nan 8.280 nan 0.000 0.665 516 F N 2.504 122.360 119.950 -0.157 0.000 2.365 516 F HA -0.104 4.423 4.527 0.000 0.000 0.300 516 F C 1.871 177.528 175.800 -0.239 0.000 1.090 516 F CA 1.771 59.474 58.000 -0.495 0.000 1.408 516 F CB -0.090 38.621 39.000 -0.482 0.000 1.060 516 F HN 0.356 nan 8.300 nan 0.000 0.534 517 N N -0.537 118.136 118.700 -0.045 0.000 2.463 517 N HA -0.087 4.654 4.740 0.000 0.000 0.181 517 N C 0.078 175.586 175.510 -0.004 0.000 1.078 517 N CA 0.391 53.402 53.050 -0.065 0.000 0.902 517 N CB -0.536 37.950 38.487 -0.003 0.000 0.970 517 N HN 0.188 nan 8.380 nan 0.000 0.451 518 E N 1.422 121.679 120.200 0.095 0.000 2.319 518 E HA 0.347 4.698 4.350 0.000 0.000 0.268 518 E C -2.265 174.421 176.600 0.143 0.000 1.050 518 E CA -2.058 54.413 56.400 0.120 0.000 0.878 518 E CB 0.296 30.090 29.700 0.156 0.000 1.066 518 E HN 0.147 nan 8.360 nan 0.000 0.406 519 P HA -0.007 nan 4.420 nan 0.000 0.267 519 P C -1.800 175.520 177.300 0.033 0.000 1.200 519 P CA -0.805 62.329 63.100 0.057 0.000 0.772 519 P CB 0.052 31.760 31.700 0.013 0.000 0.855 520 P HA -0.177 nan 4.420 nan 0.000 0.215 520 P C 1.498 178.690 177.300 -0.179 0.000 1.157 520 P CA 1.651 64.611 63.100 -0.232 0.000 0.874 520 P CB -0.119 31.480 31.700 -0.169 0.000 0.790 521 L N -0.764 120.399 121.223 -0.100 0.000 2.042 521 L HA -0.229 4.111 4.340 0.000 0.000 0.210 521 L C 3.057 179.873 176.870 -0.090 0.000 1.076 521 L CA 2.797 57.586 54.840 -0.086 0.000 0.749 521 L CB -1.501 40.523 42.059 -0.058 0.000 0.893 521 L HN -0.014 nan 8.230 nan 0.000 0.432 522 K N 0.222 120.579 120.400 -0.072 0.000 2.002 522 K HA -0.108 4.213 4.320 0.000 0.000 0.209 522 K C 2.226 178.750 176.600 -0.126 0.000 1.048 522 K CA 1.577 57.817 56.287 -0.079 0.000 0.930 522 K CB -1.396 31.077 32.500 -0.045 0.000 0.714 522 K HN 0.425 nan 8.250 nan 0.000 0.438 523 A N 0.848 123.611 122.820 -0.095 0.000 1.908 523 A HA -0.148 4.172 4.320 0.000 0.000 0.218 523 A C 2.578 180.063 177.584 -0.164 0.000 1.181 523 A CA 2.206 54.180 52.037 -0.105 0.000 0.627 523 A CB -0.467 18.575 19.000 0.070 0.000 0.818 523 A HN 0.593 nan 8.150 nan 0.000 0.445 524 M N -0.407 119.101 119.600 -0.154 0.000 2.175 524 M HA -0.136 4.344 4.480 0.000 0.000 0.264 524 M C 2.628 178.851 176.300 -0.128 0.000 1.063 524 M CA 1.986 57.210 55.300 -0.128 0.000 1.119 524 M CB -0.419 32.107 32.600 -0.124 0.000 1.377 524 M HN 0.504 nan 8.290 nan 0.000 0.415 525 K N 0.618 120.936 120.400 -0.136 0.000 2.057 525 K HA -0.104 4.217 4.320 0.000 0.000 0.207 525 K C 1.559 178.062 176.600 -0.162 0.000 1.049 525 K CA 1.990 58.200 56.287 -0.128 0.000 0.931 525 K CB -1.172 31.262 32.500 -0.111 0.000 0.714 525 K HN 0.421 nan 8.250 nan 0.000 0.440 526 M N -0.208 119.235 119.600 -0.261 0.000 2.117 526 M HA 0.017 4.498 4.480 0.000 0.000 0.262 526 M C 2.419 178.565 176.300 -0.257 0.000 1.065 526 M CA 1.587 56.653 55.300 -0.391 0.000 1.114 526 M CB -0.420 31.637 32.600 -0.905 0.000 1.361 526 M HN 0.284 nan 8.290 nan 0.000 0.408 527 I N -0.488 119.985 120.570 -0.162 0.000 2.226 527 I HA -0.285 3.885 4.170 0.000 0.000 0.245 527 I C 2.708 178.800 176.117 -0.043 0.000 1.100 527 I CA 1.258 62.582 61.300 0.041 0.000 1.374 527 I CB -0.444 37.603 38.000 0.078 0.000 1.057 527 I HN 0.277 nan 8.210 nan 0.000 0.413 528 R N 0.673 121.116 120.500 -0.096 0.000 2.092 528 R HA -0.165 4.175 4.340 0.000 0.000 0.231 528 R C 1.478 177.730 176.300 -0.079 0.000 1.119 528 R CA 1.781 57.816 56.100 -0.108 0.000 0.970 528 R CB -0.002 30.236 30.300 -0.103 0.000 0.864 528 R HN 0.333 nan 8.270 nan 0.000 0.440 529 D N -0.343 120.017 120.400 -0.067 0.000 2.323 529 D HA 0.020 4.660 4.640 0.000 0.000 0.218 529 D C 0.053 176.344 176.300 -0.016 0.000 0.973 529 D CA 0.384 54.356 54.000 -0.046 0.000 0.890 529 D CB -0.009 40.758 40.800 -0.055 0.000 1.011 529 D HN 0.135 nan 8.370 nan 0.000 0.499 530 N N 0.693 119.395 118.700 0.004 0.000 2.434 530 N HA 0.243 4.984 4.740 0.000 0.000 0.266 530 N C 0.210 175.774 175.510 0.090 0.000 1.223 530 N CA -0.443 52.639 53.050 0.054 0.000 0.972 530 N CB 0.804 39.348 38.487 0.096 0.000 1.207 530 N HN -0.101 nan 8.380 nan 0.000 0.525 531 L N 0.899 122.181 121.223 0.097 0.000 2.476 531 L HA 0.286 4.626 4.340 0.000 0.000 0.255 531 L C -1.699 175.269 176.870 0.163 0.000 1.218 531 L CA -1.049 53.855 54.840 0.107 0.000 0.819 531 L CB -0.700 41.404 42.059 0.075 0.000 1.119 531 L HN 0.434 nan 8.230 nan 0.000 0.485 532 P HA 0.066 nan 4.420 nan 0.000 0.266 532 P C -2.448 174.901 177.300 0.082 0.000 1.193 532 P CA -0.655 62.565 63.100 0.200 0.000 0.770 532 P CB -0.423 31.344 31.700 0.111 0.000 0.836 533 P HA 0.292 nan 4.420 nan 0.000 0.274 533 P C -0.395 176.838 177.300 -0.112 0.000 1.231 533 P CA -0.109 62.953 63.100 -0.062 0.000 0.790 533 P CB 0.578 32.185 31.700 -0.154 0.000 0.951 534 R N 1.970 122.404 120.500 -0.109 0.000 2.540 534 R HA 0.493 4.833 4.340 0.000 0.000 0.287 534 R C 0.090 176.318 176.300 -0.120 0.000 0.980 534 R CA -0.871 55.172 56.100 -0.096 0.000 0.966 534 R CB -0.200 30.066 30.300 -0.057 0.000 1.106 534 R HN 0.562 nan 8.270 nan 0.000 0.480 535 L N 2.358 123.516 121.223 -0.108 0.000 2.410 535 L HA 0.078 4.419 4.340 0.000 0.000 0.273 535 L C 1.584 178.410 176.870 -0.073 0.000 1.144 535 L CA -0.424 54.352 54.840 -0.107 0.000 0.863 535 L CB 1.093 43.092 42.059 -0.101 0.000 1.140 535 L HN 0.835 nan 8.230 nan 0.000 0.463 536 K N 0.839 121.193 120.400 -0.077 0.000 2.103 536 K HA -0.098 4.222 4.320 0.000 0.000 0.207 536 K C 1.033 177.633 176.600 0.000 0.000 1.048 536 K CA 1.173 57.437 56.287 -0.039 0.000 0.930 536 K CB -0.405 32.065 32.500 -0.050 0.000 0.716 536 K HN 0.601 nan 8.250 nan 0.000 0.444 537 N N 0.814 119.488 118.700 -0.043 0.000 2.378 537 N HA 0.108 4.848 4.740 0.000 0.000 0.243 537 N C 0.945 176.378 175.510 -0.129 0.000 1.137 537 N CA -0.062 52.934 53.050 -0.089 0.000 0.862 537 N CB 0.292 38.702 38.487 -0.129 0.000 1.116 537 N HN 0.086 nan 8.380 nan 0.000 0.499 538 L N 1.734 122.936 121.223 -0.035 0.000 2.081 538 L HA -0.216 4.124 4.340 0.000 0.000 0.212 538 L C 2.328 179.181 176.870 -0.029 0.000 1.080 538 L CA 1.901 56.722 54.840 -0.032 0.000 0.754 538 L CB -0.576 41.484 42.059 0.003 0.000 0.893 538 L HN 0.438 nan 8.230 nan 0.000 0.433 539 H N -1.159 117.894 119.070 -0.029 0.000 2.546 539 H HA -0.055 4.501 4.556 0.000 0.000 0.277 539 H C 1.481 176.799 175.328 -0.016 0.000 1.004 539 H CA 1.120 57.156 56.048 -0.020 0.000 1.231 539 H CB -0.239 29.513 29.762 -0.017 0.000 1.382 539 H HN 0.466 nan 8.280 nan 0.000 0.580 540 K N 1.258 121.362 120.400 -0.494 0.000 2.323 540 K HA 0.105 4.425 4.320 0.000 0.000 0.197 540 K C 1.041 177.551 176.600 -0.150 0.000 1.043 540 K CA 0.506 56.590 56.287 -0.339 0.000 0.997 540 K CB 0.810 33.081 32.500 -0.383 0.000 0.807 540 K HN 0.196 nan 8.250 nan 0.000 0.497 541 V N 0.153 119.996 119.914 -0.119 0.000 2.904 541 V HA 0.252 4.372 4.120 0.000 0.000 0.305 541 V C 0.322 176.397 176.094 -0.033 0.000 1.067 541 V CA -1.088 61.171 62.300 -0.069 0.000 1.044 541 V CB 1.531 33.305 31.823 -0.082 0.000 1.050 541 V HN 0.188 nan 8.190 nan 0.000 0.475 542 S N 2.184 117.881 115.700 -0.005 0.000 2.603 542 S HA 0.394 4.864 4.470 0.000 0.000 0.268 542 S C -1.601 173.007 174.600 0.015 0.000 1.317 542 S CA -0.606 57.607 58.200 0.022 0.000 1.012 542 S CB 0.713 63.953 63.200 0.067 0.000 0.926 542 S HN 0.728 nan 8.310 nan 0.000 0.539 543 P HA -0.092 nan 4.420 nan 0.000 0.216 543 P C 1.755 179.088 177.300 0.054 0.000 1.150 543 P CA 1.267 64.385 63.100 0.031 0.000 0.837 543 P CB -0.119 31.604 31.700 0.037 0.000 0.786 544 S N -0.984 114.773 115.700 0.096 0.000 2.359 544 S HA -0.164 4.306 4.470 0.000 0.000 0.224 544 S C 1.780 176.424 174.600 0.073 0.000 1.035 544 S CA 1.064 59.374 58.200 0.182 0.000 1.018 544 S CB -1.030 62.335 63.200 0.274 0.000 0.876 544 S HN 0.044 nan 8.310 nan 0.000 0.448 545 L N 0.913 122.067 121.223 -0.115 0.000 2.056 545 L HA -0.058 4.282 4.340 0.000 0.000 0.207 545 L C 2.349 179.045 176.870 -0.290 0.000 1.078 545 L CA 1.884 56.384 54.840 -0.566 0.000 0.749 545 L CB -0.418 41.391 42.059 -0.417 0.000 0.901 545 L HN 0.229 nan 8.230 nan 0.000 0.433 546 K N 0.281 120.601 120.400 -0.133 0.000 2.057 546 K HA -0.084 4.236 4.320 0.000 0.000 0.207 546 K C 1.873 178.432 176.600 -0.068 0.000 1.049 546 K CA 1.693 57.923 56.287 -0.095 0.000 0.931 546 K CB -0.921 31.547 32.500 -0.053 0.000 0.714 546 K HN 0.358 nan 8.250 nan 0.000 0.440 547 G N -0.268 108.532 108.800 0.001 0.000 2.422 547 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 547 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 547 G C 1.510 176.423 174.900 0.022 0.000 1.146 547 G CA 0.741 45.882 45.100 0.068 0.000 0.769 547 G HN 0.383 nan 8.290 nan 0.000 0.547 548 F N 0.889 120.674 119.950 -0.277 0.000 2.075 548 F HA -0.022 4.505 4.527 0.000 0.000 0.297 548 F C 2.286 177.846 175.800 -0.400 0.000 1.113 548 F CA 1.335 58.964 58.000 -0.620 0.000 1.218 548 F CB -0.347 38.221 39.000 -0.720 0.000 0.984 548 F HN 0.103 nan 8.300 nan 0.000 0.472 549 L N 0.800 121.845 121.223 -0.296 0.000 2.131 549 L HA -0.208 4.132 4.340 0.000 0.000 0.210 549 L C 1.764 178.447 176.870 -0.312 0.000 1.092 549 L CA 1.910 56.547 54.840 -0.338 0.000 0.759 549 L CB -1.150 40.772 42.059 -0.229 0.000 0.903 549 L HN 0.088 nan 8.230 nan 0.000 0.435 550 D N -0.798 119.472 120.400 -0.216 0.000 2.263 550 D HA -0.114 4.526 4.640 0.000 0.000 0.208 550 D C 2.018 178.228 176.300 -0.150 0.000 0.971 550 D CA 0.600 54.511 54.000 -0.148 0.000 0.867 550 D CB -0.013 40.742 40.800 -0.074 0.000 0.929 550 D HN 0.293 nan 8.370 nan 0.000 0.492 551 R N -0.235 120.133 120.500 -0.221 0.000 2.246 551 R HA 0.104 4.444 4.340 0.000 0.000 0.199 551 R C 1.815 177.979 176.300 -0.226 0.000 0.984 551 R CA 0.120 56.105 56.100 -0.191 0.000 1.015 551 R CB -0.173 30.009 30.300 -0.197 0.000 0.930 551 R HN 0.231 nan 8.270 nan 0.000 0.475 552 L N -0.119 120.901 121.223 -0.339 0.000 2.200 552 L HA 0.106 4.446 4.340 0.000 0.000 0.200 552 L C 1.336 178.065 176.870 -0.235 0.000 1.072 552 L CA 1.084 55.743 54.840 -0.301 0.000 0.787 552 L CB -0.301 41.503 42.059 -0.426 0.000 0.957 552 L HN -0.049 nan 8.230 nan 0.000 0.459 553 L N 0.894 121.912 121.223 -0.342 0.000 2.648 553 L HA 0.200 4.540 4.340 0.000 0.000 0.238 553 L C -0.848 175.989 176.870 -0.056 0.000 1.316 553 L CA -0.421 54.116 54.840 -0.504 0.000 1.241 553 L CB -0.180 41.475 42.059 -0.674 0.000 1.499 553 L HN -0.116 nan 8.230 nan 0.000 0.411 554 V N 0.621 120.627 119.914 0.154 0.000 2.394 554 V HA 0.233 4.353 4.120 0.000 0.000 0.282 554 V C 1.309 177.600 176.094 0.328 0.000 1.031 554 V CA -0.463 61.952 62.300 0.191 0.000 0.881 554 V CB 1.868 33.746 31.823 0.093 0.000 0.982 554 V HN 0.538 nan 8.190 nan 0.000 0.451 555 R N 1.672 122.325 120.500 0.255 0.000 2.092 555 R HA -0.070 4.270 4.340 0.000 0.000 0.231 555 R C 0.654 176.968 176.300 0.023 0.000 1.119 555 R CA 0.958 57.135 56.100 0.128 0.000 0.970 555 R CB 0.172 30.519 30.300 0.079 0.000 0.864 555 R HN 0.797 nan 8.270 nan 0.000 0.440 556 D N -0.004 120.423 120.400 0.045 0.000 2.325 556 D HA 0.064 4.704 4.640 0.000 0.000 0.251 556 D C -1.844 174.477 176.300 0.035 0.000 1.196 556 D CA -2.350 51.663 54.000 0.022 0.000 0.866 556 D CB 1.647 42.461 40.800 0.023 0.000 1.101 556 D HN -0.082 nan 8.370 nan 0.000 0.476 557 P HA -0.150 nan 4.420 nan 0.000 0.216 557 P C 0.916 178.238 177.300 0.036 0.000 1.150 557 P CA 1.452 64.572 63.100 0.033 0.000 0.843 557 P CB 0.184 31.896 31.700 0.020 0.000 0.787 558 A N -0.743 122.093 122.820 0.027 0.000 2.015 558 A HA -0.178 4.142 4.320 0.000 0.000 0.219 558 A C 2.070 179.672 177.584 0.030 0.000 1.163 558 A CA 1.370 53.422 52.037 0.026 0.000 0.646 558 A CB -0.771 18.240 19.000 0.019 0.000 0.806 558 A HN 0.127 nan 8.150 nan 0.000 0.448 559 Q N -0.930 118.890 119.800 0.033 0.000 2.384 559 Q HA 0.117 4.458 4.340 0.000 0.000 0.207 559 Q C 0.803 176.826 176.000 0.038 0.000 0.904 559 Q CA 0.012 55.836 55.803 0.034 0.000 0.933 559 Q CB 0.057 28.814 28.738 0.032 0.000 1.077 559 Q HN 0.670 nan 8.270 nan 0.000 0.522 560 R N 0.914 121.443 120.500 0.048 0.000 2.590 560 R HA 0.308 4.648 4.340 0.000 0.000 0.274 560 R C -0.315 176.006 176.300 0.034 0.000 1.061 560 R CA 0.068 56.198 56.100 0.050 0.000 1.081 560 R CB 0.533 30.885 30.300 0.086 0.000 0.984 560 R HN 0.032 nan 8.270 nan 0.000 0.448 561 A N 2.756 125.581 122.820 0.008 0.000 2.425 561 A HA 0.175 4.496 4.320 0.000 0.000 0.242 561 A C 0.244 177.849 177.584 0.036 0.000 1.077 561 A CA 0.095 52.140 52.037 0.013 0.000 0.781 561 A CB 0.285 19.270 19.000 -0.024 0.000 1.020 561 A HN 0.858 nan 8.150 nan 0.000 0.494 562 T N -1.601 112.989 114.554 0.060 0.000 2.912 562 T HA 0.579 4.929 4.350 0.000 0.000 0.280 562 T C 1.245 176.007 174.700 0.103 0.000 0.989 562 T CA -0.080 62.076 62.100 0.093 0.000 0.995 562 T CB 1.339 70.265 68.868 0.097 0.000 1.077 562 T HN 1.238 nan 8.240 nan 0.000 0.531 563 A N 1.070 123.976 122.820 0.143 0.000 1.883 563 A HA 0.161 4.481 4.320 0.000 0.000 0.217 563 A C 2.643 180.287 177.584 0.100 0.000 1.186 563 A CA 1.977 54.079 52.037 0.109 0.000 0.624 563 A CB -1.608 17.434 19.000 0.070 0.000 0.822 563 A HN 1.288 nan 8.150 nan 0.000 0.444 564 A N -0.276 122.605 122.820 0.101 0.000 1.908 564 A HA -0.205 4.115 4.320 0.000 0.000 0.218 564 A C 1.920 179.560 177.584 0.095 0.000 1.181 564 A CA 1.816 53.907 52.037 0.090 0.000 0.627 564 A CB -0.568 18.483 19.000 0.084 0.000 0.818 564 A HN 0.658 nan 8.150 nan 0.000 0.445 565 E N -0.250 120.007 120.200 0.096 0.000 2.051 565 E HA -0.135 4.215 4.350 0.000 0.000 0.192 565 E C 1.889 178.574 176.600 0.142 0.000 0.991 565 E CA 1.209 57.671 56.400 0.103 0.000 0.799 565 E CB -0.296 29.458 29.700 0.089 0.000 0.748 565 E HN 0.622 nan 8.360 nan 0.000 0.449 566 L N 0.741 122.051 121.223 0.146 0.000 2.191 566 L HA -0.163 4.177 4.340 0.000 0.000 0.212 566 L C 2.246 179.283 176.870 0.277 0.000 1.103 566 L CA 0.564 55.537 54.840 0.222 0.000 0.769 566 L CB -0.247 41.903 42.059 0.152 0.000 0.908 566 L HN 0.172 nan 8.230 nan 0.000 0.438 567 L N -0.388 120.946 121.223 0.185 0.000 2.353 567 L HA -0.190 4.150 4.340 0.000 0.000 0.220 567 L C 2.037 178.989 176.870 0.136 0.000 1.133 567 L CA 1.178 56.107 54.840 0.148 0.000 0.798 567 L CB -0.296 41.825 42.059 0.103 0.000 0.922 567 L HN 0.232 nan 8.230 nan 0.000 0.445 568 K N -1.829 118.661 120.400 0.149 0.000 2.374 568 K HA 0.047 4.367 4.320 0.000 0.000 0.196 568 K C 0.475 177.159 176.600 0.140 0.000 1.023 568 K CA -0.183 56.173 56.287 0.115 0.000 1.103 568 K CB 0.134 32.685 32.500 0.085 0.000 0.848 568 K HN 0.185 nan 8.250 nan 0.000 0.528 569 H N 1.708 120.865 119.070 0.145 0.000 2.803 569 H HA 0.042 4.598 4.556 0.000 0.000 0.330 569 H C -1.903 173.506 175.328 0.134 0.000 1.057 569 H CA -1.516 54.644 56.048 0.188 0.000 1.458 569 H CB 1.538 31.519 29.762 0.366 0.000 1.470 569 H HN -0.131 nan 8.280 nan 0.000 0.560 570 P HA -0.210 nan 4.420 nan 0.000 0.217 570 P C 1.452 178.829 177.300 0.129 0.000 1.148 570 P CA 0.972 64.067 63.100 -0.008 0.000 0.834 570 P CB -0.187 31.456 31.700 -0.095 0.000 0.783 571 F N 0.469 120.559 119.950 0.233 0.000 2.161 571 F HA -0.171 4.356 4.527 0.000 0.000 0.300 571 F C 1.811 177.523 175.800 -0.148 0.000 1.089 571 F CA 1.409 59.415 58.000 0.010 0.000 1.282 571 F CB -0.915 37.992 39.000 -0.154 0.000 1.010 571 F HN -0.221 nan 8.300 nan 0.000 0.485 572 L N -0.123 120.949 121.223 -0.252 0.000 2.456 572 L HA -0.092 4.248 4.340 0.000 0.000 0.224 572 L C 2.634 179.348 176.870 -0.260 0.000 1.148 572 L CA 0.670 55.300 54.840 -0.349 0.000 0.825 572 L CB -1.206 40.780 42.059 -0.122 0.000 0.937 572 L HN 0.248 nan 8.230 nan 0.000 0.450 573 A N 0.491 123.206 122.820 -0.176 0.000 2.076 573 A HA -0.202 4.119 4.320 0.000 0.000 0.220 573 A C 2.241 179.714 177.584 -0.185 0.000 1.160 573 A CA 1.407 53.361 52.037 -0.137 0.000 0.653 573 A CB -0.289 18.663 19.000 -0.080 0.000 0.801 573 A HN 0.367 nan 8.150 nan 0.000 0.455 574 K N 0.020 120.239 120.400 -0.302 0.000 2.439 574 K HA 0.182 4.503 4.320 0.000 0.000 0.197 574 K C 0.783 177.213 176.600 -0.282 0.000 1.041 574 K CA 0.290 56.397 56.287 -0.300 0.000 0.970 574 K CB -0.275 31.976 32.500 -0.416 0.000 0.773 574 K HN 0.450 nan 8.250 nan 0.000 0.479 575 A N 1.975 124.617 122.820 -0.296 0.000 2.548 575 A HA 0.250 4.570 4.320 0.000 0.000 0.247 575 A C 0.691 178.186 177.584 -0.147 0.000 1.067 575 A CA 0.222 52.122 52.037 -0.228 0.000 0.757 575 A CB 0.030 18.913 19.000 -0.196 0.000 0.996 575 A HN 0.298 nan 8.150 nan 0.000 0.504 576 G N 2.594 111.320 108.800 -0.124 0.000 2.580 576 G HA2 0.567 4.527 3.960 0.000 0.000 0.278 576 G HA3 0.567 4.527 3.960 0.000 0.000 0.278 576 G C -2.175 172.680 174.900 -0.075 0.000 1.212 576 G CA -1.138 43.909 45.100 -0.089 0.000 0.939 576 G HN 0.651 nan 8.290 nan 0.000 0.513 577 P HA 0.246 nan 4.420 nan 0.000 0.277 577 P C -2.149 175.117 177.300 -0.057 0.000 1.271 577 P CA -1.348 61.718 63.100 -0.056 0.000 0.795 577 P CB 1.122 32.793 31.700 -0.049 0.000 1.101 578 P HA -0.210 nan 4.420 nan 0.000 0.217 578 P C 1.538 178.797 177.300 -0.068 0.000 1.151 578 P CA 2.373 65.433 63.100 -0.067 0.000 0.849 578 P CB -0.566 31.087 31.700 -0.077 0.000 0.787 579 A N 0.100 122.882 122.820 -0.062 0.000 1.986 579 A HA -0.236 4.084 4.320 0.000 0.000 0.220 579 A C 2.357 179.913 177.584 -0.046 0.000 1.171 579 A CA 2.367 54.372 52.037 -0.054 0.000 0.640 579 A CB -1.665 17.308 19.000 -0.044 0.000 0.811 579 A HN 0.377 nan 8.150 nan 0.000 0.451 580 S N -0.491 115.181 115.700 -0.047 0.000 2.447 580 S HA -0.065 4.405 4.470 0.000 0.000 0.233 580 S C 1.659 176.234 174.600 -0.040 0.000 1.006 580 S CA 1.228 59.402 58.200 -0.043 0.000 0.957 580 S CB -0.393 62.778 63.200 -0.050 0.000 0.773 580 S HN 0.375 nan 8.310 nan 0.000 0.507 581 I N 1.480 122.023 120.570 -0.045 0.000 2.584 581 I HA 0.026 4.196 4.170 0.000 0.000 0.255 581 I C 2.406 178.502 176.117 -0.035 0.000 1.145 581 I CA 0.362 61.639 61.300 -0.040 0.000 1.462 581 I CB -1.331 36.642 38.000 -0.045 0.000 1.102 581 I HN 0.204 nan 8.210 nan 0.000 0.433 582 V N 2.610 122.500 119.914 -0.040 0.000 2.278 582 V HA -0.210 3.911 4.120 0.000 0.000 0.251 582 V C -0.272 175.811 176.094 -0.018 0.000 1.062 582 V CA 2.278 64.558 62.300 -0.033 0.000 1.038 582 V CB -2.053 29.749 31.823 -0.036 0.000 0.646 582 V HN 0.283 nan 8.190 nan 0.000 0.447 583 P HA -0.084 nan 4.420 nan 0.000 0.225 583 P C 1.671 178.967 177.300 -0.007 0.000 1.148 583 P CA 1.110 64.204 63.100 -0.010 0.000 0.779 583 P CB -0.084 31.609 31.700 -0.011 0.000 0.780 584 L N -2.631 118.587 121.223 -0.008 0.000 2.217 584 L HA -0.005 4.336 4.340 0.000 0.000 0.211 584 L C 1.475 178.346 176.870 0.002 0.000 1.107 584 L CA 0.523 55.362 54.840 -0.002 0.000 0.783 584 L CB -0.558 41.498 42.059 -0.004 0.000 0.919 584 L HN 0.053 nan 8.230 nan 0.000 0.442 585 M N -0.530 119.068 119.600 -0.004 0.000 2.243 585 M HA 0.020 4.500 4.480 0.000 0.000 0.341 585 M C 1.553 177.850 176.300 -0.005 0.000 1.130 585 M CA 0.313 55.611 55.300 -0.003 0.000 1.162 585 M CB 1.097 33.693 32.600 -0.006 0.000 1.497 585 M HN 0.013 nan 8.290 nan 0.000 0.456 586 R N 1.689 122.182 120.500 -0.011 0.000 2.119 586 R HA -0.227 4.113 4.340 0.000 0.000 0.246 586 R C 2.042 178.329 176.300 -0.021 0.000 1.146 586 R CA 2.294 58.377 56.100 -0.029 0.000 0.962 586 R CB -0.096 30.178 30.300 -0.043 0.000 0.863 586 R HN 0.785 nan 8.270 nan 0.000 0.442 587 Q N -0.496 119.299 119.800 -0.009 0.000 2.437 587 Q HA -0.108 4.232 4.340 0.000 0.000 0.210 587 Q C 0.354 176.354 176.000 -0.001 0.000 0.972 587 Q CA 1.196 56.997 55.803 -0.003 0.000 0.903 587 Q CB -0.018 28.724 28.738 0.007 0.000 0.967 587 Q HN 0.435 nan 8.270 nan 0.000 0.486 588 N N 0.885 119.584 118.700 -0.001 0.000 2.273 588 N HA 0.061 4.801 4.740 0.000 0.000 0.192 588 N C 0.515 176.023 175.510 -0.003 0.000 1.132 588 N CA 0.160 53.210 53.050 0.000 0.000 0.887 588 N CB 0.648 39.137 38.487 0.002 0.000 1.048 588 N HN 0.430 nan 8.380 nan 0.000 0.490 589 R N 0.000 120.496 120.500 -0.006 0.000 2.786 589 R HA 0.000 4.340 4.340 0.000 0.000 0.208 589 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 589 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 589 R HN 0.000 nan 8.270 nan 0.000 0.535