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 3ec3_1_B DATA FIRST_RESID 282 DATA SEQUENCE SPPSKEILTL KQVQEFLKDG DDVVILGVFQ GVGDPGYLQY QDAANTLRED DATA SEQUENCE YKFHHTFSTE IAKFLKVSLG KLVLXQPEKF QSKYEPRXHV XDVQGSTEAS DATA SEQUENCE AIKDYVVKHA LPLVGHRKTS NDAKRYSKRP LVVVYYSVDF SFDYRTATQF DATA SEQUENCE WRNKVLEVAK DFPEYTFAIA DEEDYATEVK DLGLSESGGD VNAAILDESG DATA SEQUENCE KKFAXEPEEF DSDALREFVX AFKKGKLKP 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 282 S HA 0.000 nan 4.470 nan 0.000 0.327 282 S C 0.000 174.610 174.600 0.017 0.000 1.055 282 S CA 0.000 58.213 58.200 0.021 0.000 1.107 282 S CB 0.000 63.219 63.200 0.032 0.000 0.593 283 P HA 0.337 nan 4.420 nan 0.000 0.271 283 P C -1.905 175.413 177.300 0.030 0.000 1.220 283 P CA -1.049 62.073 63.100 0.037 0.000 0.768 283 P CB 0.076 31.840 31.700 0.107 0.000 0.848 284 P HA -0.078 nan 4.420 nan 0.000 0.215 284 P C 0.724 178.040 177.300 0.027 0.000 1.157 284 P CA 0.875 63.946 63.100 -0.049 0.000 0.859 284 P CB 0.165 31.751 31.700 -0.190 0.000 0.786 285 S N -0.280 115.451 115.700 0.051 0.000 2.537 285 S HA 0.260 4.723 4.470 -0.012 0.000 0.275 285 S C -0.043 174.793 174.600 0.393 0.000 1.272 285 S CA -0.560 57.802 58.200 0.270 0.000 1.050 285 S CB 0.097 63.554 63.200 0.430 0.000 0.961 285 S HN -0.093 nan 8.310 nan 0.000 0.496 286 K N 2.993 123.528 120.400 0.225 0.000 2.156 286 K HA 0.253 4.566 4.320 -0.012 0.000 0.271 286 K C -0.083 176.476 176.600 -0.068 0.000 0.995 286 K CA -0.542 55.836 56.287 0.151 0.000 0.890 286 K CB 0.885 33.459 32.500 0.122 0.000 1.073 286 K HN 0.736 nan 8.250 nan 0.000 0.454 287 E N 3.575 123.621 120.200 -0.257 0.000 2.373 287 E HA 0.073 4.416 4.350 -0.012 0.000 0.267 287 E C -0.695 175.797 176.600 -0.179 0.000 1.032 287 E CA -0.231 55.823 56.400 -0.576 0.000 0.889 287 E CB 0.657 30.170 29.700 -0.312 0.000 0.984 287 E HN 0.446 nan 8.360 nan 0.000 0.425 288 I N 5.968 126.423 120.570 -0.192 0.000 2.331 288 I HA 0.047 4.210 4.170 -0.012 0.000 0.292 288 I C 0.769 176.813 176.117 -0.123 0.000 0.998 288 I CA -0.242 60.997 61.300 -0.102 0.000 1.267 288 I CB 1.085 39.035 38.000 -0.082 0.000 1.386 288 I HN 0.649 nan 8.210 nan 0.000 0.476 289 L N 4.523 125.687 121.223 -0.099 0.000 2.470 289 L HA 0.132 4.466 4.340 -0.012 0.000 0.219 289 L C 0.843 177.661 176.870 -0.087 0.000 1.071 289 L CA 0.454 55.251 54.840 -0.072 0.000 0.850 289 L CB -0.007 42.024 42.059 -0.046 0.000 1.040 289 L HN 0.678 nan 8.230 nan 0.000 0.475 290 T N -4.338 110.139 114.554 -0.127 0.000 2.906 290 T HA 0.266 4.609 4.350 -0.012 0.000 0.295 290 T C 0.660 175.239 174.700 -0.200 0.000 1.075 290 T CA -0.693 61.320 62.100 -0.144 0.000 1.005 290 T CB 2.080 70.864 68.868 -0.140 0.000 1.136 290 T HN -0.143 nan 8.240 nan 0.000 0.498 291 L N 0.724 121.813 121.223 -0.223 0.000 2.131 291 L HA -0.031 4.302 4.340 -0.012 0.000 0.210 291 L C 2.420 179.075 176.870 -0.359 0.000 1.092 291 L CA 1.676 56.312 54.840 -0.340 0.000 0.759 291 L CB -0.508 41.306 42.059 -0.409 0.000 0.903 291 L HN 0.816 nan 8.230 nan 0.000 0.435 292 K N -0.550 119.683 120.400 -0.278 0.000 2.097 292 K HA -0.265 4.048 4.320 -0.012 0.000 0.206 292 K C 1.944 178.361 176.600 -0.304 0.000 1.049 292 K CA 1.456 57.593 56.287 -0.251 0.000 0.933 292 K CB -0.027 32.363 32.500 -0.184 0.000 0.717 292 K HN 0.253 nan 8.250 nan 0.000 0.442 293 Q N 1.058 120.643 119.800 -0.358 0.000 2.061 293 Q HA -0.163 4.171 4.340 -0.012 0.000 0.204 293 Q C 1.878 177.389 176.000 -0.814 0.000 0.984 293 Q CA 1.805 57.254 55.803 -0.590 0.000 0.846 293 Q CB -0.154 28.272 28.738 -0.520 0.000 0.902 293 Q HN 0.085 nan 8.270 nan 0.000 0.421 294 V N 0.666 120.281 119.914 -0.499 0.000 2.295 294 V HA -0.302 3.811 4.120 -0.012 0.000 0.246 294 V C 2.315 178.311 176.094 -0.163 0.000 1.049 294 V CA 2.228 64.357 62.300 -0.285 0.000 1.024 294 V CB -0.829 30.927 31.823 -0.112 0.000 0.648 294 V HN 0.460 nan 8.190 nan 0.000 0.447 295 Q N -0.016 119.664 119.800 -0.201 0.000 2.112 295 Q HA -0.300 4.033 4.340 -0.012 0.000 0.206 295 Q C 2.354 178.308 176.000 -0.077 0.000 0.987 295 Q CA 2.130 57.868 55.803 -0.108 0.000 0.858 295 Q CB -0.276 28.370 28.738 -0.154 0.000 0.905 295 Q HN 0.789 nan 8.270 nan 0.000 0.420 296 E N 0.476 120.579 120.200 -0.163 0.000 2.106 296 E HA -0.164 4.179 4.350 -0.012 0.000 0.192 296 E C 1.686 178.330 176.600 0.074 0.000 0.984 296 E CA 0.675 57.021 56.400 -0.091 0.000 0.806 296 E CB -0.131 29.467 29.700 -0.169 0.000 0.750 296 E HN 0.412 nan 8.360 nan 0.000 0.458 297 F N 0.548 120.464 119.950 -0.056 0.000 2.134 297 F HA -0.173 4.347 4.527 -0.010 0.000 0.299 297 F C 2.228 178.013 175.800 -0.025 0.000 1.097 297 F CA 0.355 58.325 58.000 -0.051 0.000 1.264 297 F CB 0.035 38.977 39.000 -0.095 0.000 1.001 297 F HN 0.077 nan 8.300 nan 0.000 0.479 298 L N -0.304 121.026 121.223 0.178 0.000 2.179 298 L HA -0.138 4.195 4.340 -0.012 0.000 0.208 298 L C 2.216 179.115 176.870 0.048 0.000 1.096 298 L CA 1.098 56.001 54.840 0.104 0.000 0.779 298 L CB -0.402 41.719 42.059 0.103 0.000 0.922 298 L HN 0.027 nan 8.230 nan 0.000 0.443 299 K N -0.346 120.083 120.400 0.048 0.000 2.098 299 K HA -0.051 4.262 4.320 -0.012 0.000 0.203 299 K C 0.965 177.572 176.600 0.011 0.000 1.051 299 K CA 1.000 57.300 56.287 0.022 0.000 0.957 299 K CB 0.119 32.633 32.500 0.024 0.000 0.738 299 K HN 0.189 nan 8.250 nan 0.000 0.447 300 D N -0.161 120.264 120.400 0.042 0.000 2.423 300 D HA 0.053 4.686 4.640 -0.012 0.000 0.208 300 D C 0.758 177.080 176.300 0.036 0.000 1.068 300 D CA 0.172 54.199 54.000 0.045 0.000 0.860 300 D CB 0.207 41.053 40.800 0.078 0.000 0.992 300 D HN 0.109 nan 8.370 nan 0.000 0.504 301 G N 0.335 109.161 108.800 0.043 0.000 2.636 301 G HA2 0.193 4.146 3.960 -0.012 0.000 0.246 301 G HA3 0.193 4.146 3.960 -0.012 0.000 0.246 301 G C 0.174 175.072 174.900 -0.003 0.000 1.216 301 G CA -0.199 44.921 45.100 0.033 0.000 0.854 301 G HN -0.054 nan 8.290 nan 0.000 0.572 302 D N -0.820 119.618 120.400 0.063 0.000 2.562 302 D HA 0.163 4.796 4.640 -0.012 0.000 0.246 302 D C -0.536 175.921 176.300 0.263 0.000 1.347 302 D CA -0.038 54.066 54.000 0.175 0.000 0.800 302 D CB 1.117 42.004 40.800 0.144 0.000 1.111 302 D HN 0.307 nan 8.370 nan 0.000 0.508 303 D N -0.091 120.404 120.400 0.160 0.000 2.570 303 D HA 0.149 4.782 4.640 -0.012 0.000 0.244 303 D C -0.690 175.674 176.300 0.107 0.000 1.178 303 D CA -0.741 53.330 54.000 0.117 0.000 0.881 303 D CB 2.990 43.812 40.800 0.036 0.000 1.453 303 D HN -0.257 nan 8.370 nan 0.000 0.447 304 V N 1.770 121.742 119.914 0.096 0.000 2.644 304 V HA 0.115 4.228 4.120 -0.012 0.000 0.305 304 V C -0.400 175.719 176.094 0.042 0.000 1.053 304 V CA 0.292 62.644 62.300 0.087 0.000 1.186 304 V CB 0.453 32.325 31.823 0.082 0.000 0.895 304 V HN 0.306 nan 8.190 nan 0.000 0.490 305 V N 8.982 128.930 119.914 0.056 0.000 2.385 305 V HA 0.376 4.489 4.120 -0.012 0.000 0.269 305 V C 0.253 176.403 176.094 0.094 0.000 1.043 305 V CA -0.179 62.149 62.300 0.047 0.000 0.906 305 V CB 0.907 32.778 31.823 0.080 0.000 0.995 305 V HN 0.680 nan 8.190 nan 0.000 0.467 306 I N 6.440 127.079 120.570 0.114 0.000 2.330 306 I HA 0.443 4.606 4.170 -0.012 0.000 0.289 306 I C -0.709 175.596 176.117 0.313 0.000 1.001 306 I CA -0.513 60.882 61.300 0.158 0.000 1.193 306 I CB 1.604 39.591 38.000 -0.021 0.000 1.345 306 I HN 0.382 nan 8.210 nan 0.000 0.461 307 L N 6.523 127.889 121.223 0.237 0.000 2.404 307 L HA 0.693 5.026 4.340 -0.012 0.000 0.272 307 L C -0.003 176.843 176.870 -0.040 0.000 0.980 307 L CA -0.088 54.863 54.840 0.185 0.000 0.836 307 L CB 1.649 43.780 42.059 0.121 0.000 1.238 307 L HN 0.565 nan 8.230 nan 0.000 0.408 308 G N 4.329 113.003 108.800 -0.209 0.000 2.353 308 G HA2 0.543 4.496 3.960 -0.012 0.000 0.284 308 G HA3 0.543 4.496 3.960 -0.012 0.000 0.284 308 G C -1.184 173.474 174.900 -0.404 0.000 1.172 308 G CA -0.343 44.416 45.100 -0.569 0.000 0.854 308 G HN 0.455 nan 8.290 nan 0.000 0.485 309 V N 3.003 122.400 119.914 -0.862 0.000 2.350 309 V HA 0.587 4.700 4.120 -0.012 0.000 0.285 309 V C -0.700 174.912 176.094 -0.804 0.000 1.014 309 V CA -0.426 61.559 62.300 -0.526 0.000 0.831 309 V CB 0.256 31.885 31.823 -0.322 0.000 1.000 309 V HN 0.631 nan 8.190 nan 0.000 0.433 310 F N 1.557 121.589 119.950 0.136 0.000 2.650 310 F HA 0.414 4.933 4.527 -0.012 0.000 0.320 310 F C 1.237 177.209 175.800 0.286 0.000 1.091 310 F CA -0.815 57.323 58.000 0.230 0.000 0.962 310 F CB 2.191 41.388 39.000 0.329 0.000 1.363 310 F HN 0.291 nan 8.300 nan 0.000 0.482 311 Q N 0.618 120.641 119.800 0.372 0.000 2.269 311 Q HA 0.325 4.658 4.340 -0.012 0.000 0.201 311 Q C 0.519 176.510 176.000 -0.014 0.000 0.946 311 Q CA 0.692 56.593 55.803 0.163 0.000 0.877 311 Q CB 0.591 29.387 28.738 0.096 0.000 0.963 311 Q HN 0.838 nan 8.270 nan 0.000 0.472 312 G N -1.034 107.606 108.800 -0.267 0.000 2.320 312 G HA2 0.066 4.019 3.960 -0.012 0.000 0.296 312 G HA3 0.066 4.019 3.960 -0.012 0.000 0.296 312 G C -0.545 173.613 174.900 -1.235 0.000 1.306 312 G CA -0.501 43.967 45.100 -1.052 0.000 0.836 312 G HN -0.140 nan 8.290 nan 0.000 0.517 313 V N 0.433 119.639 119.914 -1.179 0.000 2.913 313 V HA 0.207 4.320 4.120 -0.012 0.000 0.260 313 V C 2.046 178.081 176.094 -0.099 0.000 1.098 313 V CA 3.032 64.969 62.300 -0.605 0.000 1.121 313 V CB -0.246 31.397 31.823 -0.300 0.000 0.714 313 V HN 1.292 nan 8.190 nan 0.000 0.487 314 G N -1.041 107.678 108.800 -0.135 0.000 3.126 314 G HA2 0.011 3.965 3.960 -0.012 0.000 0.224 314 G HA3 0.011 3.965 3.960 -0.012 0.000 0.224 314 G C 0.298 175.193 174.900 -0.008 0.000 1.142 314 G CA 0.117 45.198 45.100 -0.033 0.000 0.759 314 G HN 0.500 nan 8.290 nan 0.000 0.550 315 D N 1.201 121.597 120.400 -0.007 0.000 2.451 315 D HA 0.112 4.745 4.640 -0.012 0.000 0.254 315 D C -1.094 175.214 176.300 0.013 0.000 1.204 315 D CA -1.874 52.145 54.000 0.031 0.000 0.896 315 D CB 1.649 42.509 40.800 0.100 0.000 1.136 315 D HN 0.009 nan 8.370 nan 0.000 0.499 316 P HA -0.105 nan 4.420 nan 0.000 0.216 316 P C 1.243 178.493 177.300 -0.083 0.000 1.150 316 P CA 1.430 64.511 63.100 -0.032 0.000 0.843 316 P CB 0.182 31.878 31.700 -0.007 0.000 0.787 317 G N -1.476 107.282 108.800 -0.070 0.000 2.408 317 G HA2 -0.291 3.662 3.960 -0.012 0.000 0.217 317 G HA3 -0.291 3.662 3.960 -0.012 0.000 0.217 317 G C 1.538 176.031 174.900 -0.678 0.000 1.150 317 G CA 0.445 45.467 45.100 -0.130 0.000 0.776 317 G HN 0.232 nan 8.290 nan 0.000 0.542 318 Y N 1.384 121.007 120.300 -1.127 0.000 2.181 318 Y HA -0.030 4.513 4.550 -0.012 0.000 0.288 318 Y C 2.457 178.098 175.900 -0.431 0.000 1.146 318 Y CA 1.184 58.571 58.100 -1.188 0.000 1.164 318 Y CB -0.262 37.866 38.460 -0.554 0.000 0.982 318 Y HN 0.117 nan 8.280 nan 0.000 0.515 319 L N -0.237 120.725 121.223 -0.434 0.000 2.046 319 L HA -0.229 4.104 4.340 -0.012 0.000 0.208 319 L C 2.555 179.233 176.870 -0.319 0.000 1.077 319 L CA 1.179 55.779 54.840 -0.400 0.000 0.747 319 L CB -0.713 41.228 42.059 -0.197 0.000 0.896 319 L HN 0.214 nan 8.230 nan 0.000 0.432 320 Q N -0.563 119.102 119.800 -0.225 0.000 2.084 320 Q HA -0.247 4.086 4.340 -0.012 0.000 0.202 320 Q C 2.038 177.966 176.000 -0.119 0.000 0.978 320 Q CA 1.817 57.538 55.803 -0.137 0.000 0.844 320 Q CB -0.576 28.125 28.738 -0.060 0.000 0.898 320 Q HN 0.577 nan 8.270 nan 0.000 0.426 321 Y N 1.442 121.580 120.300 -0.271 0.000 2.145 321 Y HA -0.241 4.302 4.550 -0.011 0.000 0.286 321 Y C 2.312 178.044 175.900 -0.281 0.000 1.145 321 Y CA 1.513 59.511 58.100 -0.171 0.000 1.148 321 Y CB 0.140 38.576 38.460 -0.041 0.000 0.981 321 Y HN 0.088 nan 8.280 nan 0.000 0.507 322 Q N 0.234 119.714 119.800 -0.534 0.000 2.124 322 Q HA -0.226 4.107 4.340 -0.012 0.000 0.202 322 Q C 1.839 177.560 176.000 -0.465 0.000 0.977 322 Q CA 1.720 57.163 55.803 -0.599 0.000 0.850 322 Q CB -0.502 27.872 28.738 -0.607 0.000 0.901 322 Q HN 0.592 nan 8.270 nan 0.000 0.429 323 D N 0.216 120.405 120.400 -0.352 0.000 2.097 323 D HA -0.105 4.528 4.640 -0.012 0.000 0.195 323 D C 1.720 177.857 176.300 -0.271 0.000 0.989 323 D CA 1.490 55.336 54.000 -0.257 0.000 0.827 323 D CB 0.049 40.741 40.800 -0.181 0.000 0.966 323 D HN 0.155 nan 8.370 nan 0.000 0.456 324 A N 0.829 123.478 122.820 -0.285 0.000 1.908 324 A HA -0.042 4.271 4.320 -0.012 0.000 0.218 324 A C 2.426 179.718 177.584 -0.486 0.000 1.181 324 A CA 2.634 54.507 52.037 -0.273 0.000 0.627 324 A CB -0.982 17.916 19.000 -0.170 0.000 0.818 324 A HN 0.328 nan 8.150 nan 0.000 0.445 325 A N 0.097 122.396 122.820 -0.870 0.000 1.933 325 A HA -0.204 4.109 4.320 -0.012 0.000 0.218 325 A C 1.955 179.073 177.584 -0.778 0.000 1.175 325 A CA 2.093 53.214 52.037 -1.527 0.000 0.628 325 A CB -0.734 17.258 19.000 -1.680 0.000 0.814 325 A HN 0.635 nan 8.150 nan 0.000 0.444 326 N N -0.283 118.134 118.700 -0.471 0.000 2.084 326 N HA -0.128 4.605 4.740 -0.012 0.000 0.190 326 N C 1.661 177.072 175.510 -0.165 0.000 1.030 326 N CA 2.372 55.268 53.050 -0.255 0.000 0.849 326 N CB -0.568 37.799 38.487 -0.199 0.000 1.012 326 N HN 0.351 nan 8.380 nan 0.000 0.423 327 T N 0.388 114.845 114.554 -0.162 0.000 2.720 327 T HA -0.083 4.260 4.350 -0.012 0.000 0.268 327 T C 1.426 176.119 174.700 -0.012 0.000 1.037 327 T CA 1.100 63.153 62.100 -0.078 0.000 1.144 327 T CB -0.203 68.623 68.868 -0.070 0.000 0.864 327 T HN 0.214 nan 8.240 nan 0.000 0.444 328 L N 1.461 122.684 121.223 -0.000 0.000 2.629 328 L HA 0.226 4.559 4.340 -0.012 0.000 0.230 328 L C 2.393 179.460 176.870 0.327 0.000 1.151 328 L CA -0.125 54.854 54.840 0.231 0.000 0.924 328 L CB -0.252 42.083 42.059 0.459 0.000 1.137 328 L HN 0.285 nan 8.230 nan 0.000 0.457 329 R N -0.035 120.551 120.500 0.144 0.000 2.148 329 R HA -0.141 4.192 4.340 -0.012 0.000 0.227 329 R C 1.124 177.505 176.300 0.134 0.000 1.103 329 R CA 1.237 57.438 56.100 0.168 0.000 0.983 329 R CB -0.239 30.086 30.300 0.042 0.000 0.874 329 R HN 0.414 nan 8.270 nan 0.000 0.451 330 E N 0.253 120.502 120.200 0.081 0.000 2.478 330 E HA -0.037 4.306 4.350 -0.012 0.000 0.194 330 E C 0.355 176.944 176.600 -0.019 0.000 1.045 330 E CA 0.375 56.791 56.400 0.027 0.000 0.868 330 E CB 0.372 30.078 29.700 0.009 0.000 0.885 330 E HN 0.427 nan 8.360 nan 0.000 0.505 331 D N -1.082 119.308 120.400 -0.017 0.000 2.422 331 D HA 0.068 4.701 4.640 -0.012 0.000 0.218 331 D C -0.289 175.690 176.300 -0.535 0.000 1.047 331 D CA 0.641 54.483 54.000 -0.264 0.000 0.885 331 D CB 0.509 41.148 40.800 -0.269 0.000 1.035 331 D HN 0.056 nan 8.370 nan 0.000 0.502 332 Y N -0.139 120.170 120.300 0.015 0.000 2.581 332 Y HA 0.397 4.942 4.550 -0.008 0.000 0.345 332 Y C 0.123 175.906 175.900 -0.196 0.000 1.036 332 Y CA -1.218 56.776 58.100 -0.177 0.000 1.042 332 Y CB 1.474 39.667 38.460 -0.444 0.000 1.289 332 Y HN -0.524 nan 8.280 nan 0.000 0.471 333 K N 1.803 122.122 120.400 -0.135 0.000 2.156 333 K HA 0.480 4.793 4.320 -0.012 0.000 0.271 333 K C -1.533 174.837 176.600 -0.383 0.000 0.995 333 K CA -0.381 55.817 56.287 -0.148 0.000 0.890 333 K CB 0.929 33.362 32.500 -0.111 0.000 1.073 333 K HN 0.478 nan 8.250 nan 0.000 0.454 334 F N 1.624 121.483 119.950 -0.152 0.000 2.508 334 F HA 0.378 4.898 4.527 -0.012 0.000 0.325 334 F C 0.815 176.456 175.800 -0.264 0.000 1.090 334 F CA -0.593 57.372 58.000 -0.058 0.000 0.945 334 F CB 1.549 40.525 39.000 -0.040 0.000 1.156 334 F HN 0.362 nan 8.300 nan 0.000 0.463 335 H N 1.010 120.368 119.070 0.480 0.000 2.894 335 H HA 0.480 5.029 4.556 -0.012 0.000 0.368 335 H C -0.989 174.621 175.328 0.470 0.000 1.181 335 H CA -0.670 55.595 56.048 0.362 0.000 1.146 335 H CB 2.496 32.409 29.762 0.251 0.000 1.839 335 H HN 0.716 nan 8.280 nan 0.000 0.557 336 H N -1.115 118.170 119.070 0.360 0.000 3.016 336 H HA 0.523 5.072 4.556 -0.012 0.000 0.362 336 H C -1.394 173.858 175.328 -0.126 0.000 1.233 336 H CA -0.706 55.437 56.048 0.160 0.000 1.124 336 H CB 2.464 32.418 29.762 0.320 0.000 1.850 336 H HN 0.578 nan 8.280 nan 0.000 0.549 337 T N 0.574 115.007 114.554 -0.201 0.000 2.900 337 T HA 0.476 4.819 4.350 -0.012 0.000 0.303 337 T C -0.947 173.505 174.700 -0.414 0.000 1.142 337 T CA -0.589 61.290 62.100 -0.369 0.000 1.007 337 T CB 0.838 69.615 68.868 -0.151 0.000 1.156 337 T HN 0.508 nan 8.240 nan 0.000 0.490 338 F N 1.475 121.466 119.950 0.069 0.000 2.654 338 F HA 0.371 4.892 4.527 -0.011 0.000 0.303 338 F C 1.413 177.225 175.800 0.020 0.000 1.099 338 F CA -0.726 57.300 58.000 0.043 0.000 1.270 338 F CB 0.829 39.842 39.000 0.022 0.000 1.024 338 F HN 0.422 nan 8.300 nan 0.000 0.548 339 S N 1.019 116.779 115.700 0.101 0.000 2.448 339 S HA 0.072 4.535 4.470 -0.012 0.000 0.279 339 S C 1.508 176.139 174.600 0.051 0.000 1.195 339 S CA -0.003 58.235 58.200 0.064 0.000 1.051 339 S CB 0.590 63.799 63.200 0.014 0.000 0.948 339 S HN 0.435 nan 8.310 nan 0.000 0.493 340 T N 1.993 116.578 114.554 0.052 0.000 2.915 340 T HA -0.136 4.207 4.350 -0.012 0.000 0.269 340 T C 1.469 176.190 174.700 0.036 0.000 1.071 340 T CA 1.329 63.453 62.100 0.039 0.000 1.132 340 T CB -0.406 68.483 68.868 0.035 0.000 0.878 340 T HN 0.811 nan 8.240 nan 0.000 0.479 341 E N 1.028 121.247 120.200 0.031 0.000 2.077 341 E HA -0.107 4.236 4.350 -0.012 0.000 0.193 341 E C 2.178 178.812 176.600 0.056 0.000 0.989 341 E CA 1.167 57.586 56.400 0.032 0.000 0.800 341 E CB -0.306 29.398 29.700 0.007 0.000 0.746 341 E HN 0.653 nan 8.360 nan 0.000 0.452 342 I N 1.051 121.644 120.570 0.037 0.000 2.353 342 I HA -0.185 3.978 4.170 -0.012 0.000 0.248 342 I C 2.673 178.856 176.117 0.110 0.000 1.119 342 I CA 0.764 62.104 61.300 0.065 0.000 1.417 342 I CB -0.386 37.617 38.000 0.004 0.000 1.078 342 I HN 0.196 nan 8.210 nan 0.000 0.421 343 A N 1.200 124.052 122.820 0.052 0.000 1.883 343 A HA -0.264 4.049 4.320 -0.012 0.000 0.217 343 A C 2.322 179.926 177.584 0.034 0.000 1.186 343 A CA 1.879 53.931 52.037 0.025 0.000 0.624 343 A CB -0.533 18.469 19.000 0.003 0.000 0.822 343 A HN 0.303 nan 8.150 nan 0.000 0.444 344 K N -1.621 118.809 120.400 0.050 0.000 2.063 344 K HA -0.153 4.160 4.320 -0.012 0.000 0.208 344 K C 1.791 178.429 176.600 0.063 0.000 1.048 344 K CA 1.674 57.987 56.287 0.044 0.000 0.928 344 K CB -0.382 32.146 32.500 0.047 0.000 0.713 344 K HN 0.540 nan 8.250 nan 0.000 0.442 345 F N 1.484 121.417 119.950 -0.028 0.000 2.126 345 F HA -0.184 4.336 4.527 -0.012 0.000 0.299 345 F C 1.545 177.328 175.800 -0.029 0.000 1.096 345 F CA 1.396 59.378 58.000 -0.029 0.000 1.255 345 F CB 0.008 38.988 39.000 -0.033 0.000 0.997 345 F HN -0.086 nan 8.300 nan 0.000 0.479 346 L N 0.263 121.451 121.223 -0.057 0.000 2.599 346 L HA -0.007 4.326 4.340 -0.012 0.000 0.230 346 L C 0.309 177.086 176.870 -0.156 0.000 1.141 346 L CA 0.237 54.984 54.840 -0.154 0.000 0.877 346 L CB -0.661 41.399 42.059 0.001 0.000 1.009 346 L HN 0.056 nan 8.230 nan 0.000 0.447 347 K N 0.146 120.469 120.400 -0.127 0.000 3.451 347 K HA -0.160 4.153 4.320 -0.012 0.000 0.273 347 K C -0.645 175.912 176.600 -0.071 0.000 0.944 347 K CA 0.719 56.951 56.287 -0.093 0.000 0.734 347 K CB -1.720 30.714 32.500 -0.111 0.000 1.437 347 K HN 0.323 nan 8.250 nan 0.000 0.454 348 V N -2.568 117.312 119.914 -0.057 0.000 2.962 348 V HA 0.802 4.915 4.120 -0.012 0.000 0.313 348 V C 0.499 176.563 176.094 -0.049 0.000 1.099 348 V CA -0.566 61.699 62.300 -0.059 0.000 0.971 348 V CB 2.364 34.142 31.823 -0.075 0.000 1.028 348 V HN 0.310 nan 8.190 nan 0.000 0.430 349 S N 3.326 118.997 115.700 -0.049 0.000 2.655 349 S HA 0.717 5.180 4.470 -0.012 0.000 0.265 349 S C 0.067 174.632 174.600 -0.058 0.000 1.240 349 S CA -0.821 57.357 58.200 -0.037 0.000 0.986 349 S CB 0.699 63.884 63.200 -0.025 0.000 0.985 349 S HN 0.799 nan 8.310 nan 0.000 0.562 350 L N 0.686 121.887 121.223 -0.037 0.000 2.453 350 L HA 0.536 4.869 4.340 -0.012 0.000 0.261 350 L C 1.336 178.166 176.870 -0.067 0.000 1.179 350 L CA 0.352 55.160 54.840 -0.053 0.000 0.813 350 L CB 0.019 42.092 42.059 0.023 0.000 1.110 350 L HN 1.167 nan 8.230 nan 0.000 0.466 351 G N 0.586 109.290 108.800 -0.160 0.000 2.215 351 G HA2 -0.146 3.807 3.960 -0.012 0.000 0.198 351 G HA3 -0.146 3.807 3.960 -0.012 0.000 0.198 351 G C -0.380 174.406 174.900 -0.190 0.000 1.047 351 G CA -0.599 44.467 45.100 -0.057 0.000 0.747 351 G HN 0.389 nan 8.290 nan 0.000 0.495 352 K N -0.700 119.390 120.400 -0.516 0.000 2.477 352 K HA 0.739 5.052 4.320 -0.012 0.000 0.255 352 K C -0.800 175.528 176.600 -0.454 0.000 0.952 352 K CA -1.172 54.905 56.287 -0.349 0.000 0.826 352 K CB 2.549 34.906 32.500 -0.239 0.000 1.331 352 K HN 0.456 nan 8.250 nan 0.000 0.437 353 L N 1.247 122.336 121.223 -0.224 0.000 2.296 353 L HA 0.484 4.817 4.340 -0.012 0.000 0.286 353 L C -1.208 175.624 176.870 -0.063 0.000 1.023 353 L CA -0.491 54.262 54.840 -0.144 0.000 0.812 353 L CB 1.607 43.671 42.059 0.008 0.000 1.223 353 L HN 0.316 nan 8.230 nan 0.000 0.421 354 V N 6.298 126.203 119.914 -0.016 0.000 2.540 354 V HA 0.563 4.676 4.120 -0.012 0.000 0.302 354 V C -0.160 176.008 176.094 0.122 0.000 1.035 354 V CA -0.427 61.899 62.300 0.043 0.000 0.873 354 V CB 1.524 33.346 31.823 -0.002 0.000 0.992 354 V HN 0.715 nan 8.190 nan 0.000 0.428 358 P HA 0.068 nan 4.420 nan 0.000 0.271 358 P C 0.288 177.555 177.300 -0.056 0.000 1.233 358 P CA 0.176 63.280 63.100 0.008 0.000 0.789 358 P CB 0.787 32.433 31.700 -0.090 0.000 0.951 359 E N 1.143 121.303 120.200 -0.067 0.000 2.130 359 E HA -0.247 4.096 4.350 -0.012 0.000 0.196 359 E C 1.671 178.198 176.600 -0.121 0.000 0.998 359 E CA 1.579 57.947 56.400 -0.054 0.000 0.806 359 E CB -0.318 29.366 29.700 -0.027 0.000 0.738 359 E HN 0.598 nan 8.360 nan 0.000 0.459 360 K N 0.353 120.560 120.400 -0.322 0.000 2.360 360 K HA -0.114 4.199 4.320 -0.012 0.000 0.201 360 K C 1.195 177.535 176.600 -0.434 0.000 1.046 360 K CA 1.315 57.319 56.287 -0.471 0.000 0.945 360 K CB -0.121 31.808 32.500 -0.950 0.000 0.750 360 K HN 0.162 nan 8.250 nan 0.000 0.464 361 F N 1.325 121.272 119.950 -0.006 0.000 2.678 361 F HA 0.219 4.739 4.527 -0.012 0.000 0.305 361 F C 0.631 176.477 175.800 0.077 0.000 1.090 361 F CA -1.154 56.878 58.000 0.054 0.000 1.272 361 F CB 0.397 39.428 39.000 0.053 0.000 1.060 361 F HN -0.081 nan 8.300 nan 0.000 0.576 362 Q N 1.041 120.943 119.800 0.171 0.000 2.443 362 Q HA 0.388 4.721 4.340 -0.012 0.000 0.232 362 Q C 0.220 176.284 176.000 0.106 0.000 1.026 362 Q CA 0.004 55.880 55.803 0.121 0.000 0.924 362 Q CB 1.436 30.208 28.738 0.058 0.000 1.256 362 Q HN 0.291 nan 8.270 nan 0.000 0.519 363 S N -1.556 114.180 115.700 0.061 0.000 2.611 363 S HA 0.215 4.678 4.470 -0.012 0.000 0.268 363 S C -0.062 174.474 174.600 -0.106 0.000 1.156 363 S CA -0.922 57.278 58.200 -0.000 0.000 0.817 363 S CB 0.939 64.179 63.200 0.067 0.000 1.122 363 S HN 0.750 nan 8.310 nan 0.000 0.466 364 K N -0.115 120.106 120.400 -0.299 0.000 2.439 364 K HA -0.007 4.306 4.320 -0.012 0.000 0.197 364 K C 0.500 176.841 176.600 -0.432 0.000 1.041 364 K CA 1.018 57.061 56.287 -0.406 0.000 0.970 364 K CB -0.585 31.606 32.500 -0.516 0.000 0.773 364 K HN 0.738 nan 8.250 nan 0.000 0.479 365 Y N 1.500 121.811 120.300 0.017 0.000 2.466 365 Y HA 0.216 4.759 4.550 -0.012 0.000 0.272 365 Y C -0.035 175.879 175.900 0.024 0.000 1.169 365 Y CA -0.567 57.541 58.100 0.014 0.000 1.285 365 Y CB 0.522 38.988 38.460 0.010 0.000 1.078 365 Y HN 0.089 nan 8.280 nan 0.000 0.523 366 E N 1.127 121.396 120.200 0.114 0.000 2.266 366 E HA 0.284 4.627 4.350 -0.012 0.000 0.268 366 E C -2.543 174.061 176.600 0.006 0.000 0.879 366 E CA -2.472 53.986 56.400 0.096 0.000 0.762 366 E CB 1.527 31.313 29.700 0.143 0.000 1.199 366 E HN -0.119 nan 8.360 nan 0.000 0.422 367 P HA 0.078 nan 4.420 nan 0.000 0.272 367 P C -0.285 176.937 177.300 -0.130 0.000 1.223 367 P CA -0.324 62.682 63.100 -0.156 0.000 0.784 367 P CB 0.731 32.238 31.700 -0.321 0.000 0.923 374 V N 2.464 122.418 119.914 0.066 0.000 2.524 374 V HA 0.469 4.582 4.120 -0.012 0.000 0.297 374 V C -0.241 175.992 176.094 0.233 0.000 1.035 374 V CA -0.576 61.828 62.300 0.174 0.000 0.867 374 V CB 1.654 33.679 31.823 0.338 0.000 1.004 374 V HN 0.495 nan 8.190 nan 0.000 0.426 375 Q N 3.122 123.004 119.800 0.137 0.000 2.873 375 Q HA 0.668 5.001 4.340 -0.012 0.000 0.297 375 Q C 1.293 177.328 176.000 0.059 0.000 1.064 375 Q CA -0.406 55.463 55.803 0.110 0.000 0.816 375 Q CB 1.269 30.054 28.738 0.078 0.000 1.481 375 Q HN 0.509 nan 8.270 nan 0.000 0.488 376 G N 0.427 109.248 108.800 0.036 0.000 2.450 376 G HA2 -0.281 3.672 3.960 -0.012 0.000 0.220 376 G HA3 -0.281 3.672 3.960 -0.012 0.000 0.220 376 G C 1.377 176.281 174.900 0.007 0.000 1.130 376 G CA 1.215 46.319 45.100 0.008 0.000 0.760 376 G HN 0.650 nan 8.290 nan 0.000 0.557 377 S N -0.246 115.464 115.700 0.017 0.000 2.496 377 S HA 0.065 4.528 4.470 -0.012 0.000 0.224 377 S C 1.064 175.674 174.600 0.017 0.000 0.996 377 S CA 0.489 58.697 58.200 0.014 0.000 0.927 377 S CB -0.298 62.912 63.200 0.016 0.000 0.774 377 S HN 0.111 nan 8.310 nan 0.000 0.524 378 T N 3.381 117.951 114.554 0.026 0.000 2.871 378 T HA 0.151 4.494 4.350 -0.012 0.000 0.296 378 T C -0.075 174.638 174.700 0.021 0.000 0.998 378 T CA 0.163 62.281 62.100 0.031 0.000 1.162 378 T CB 0.371 69.269 68.868 0.050 0.000 0.947 378 T HN 0.417 nan 8.240 nan 0.000 0.536 379 E N 1.757 121.969 120.200 0.021 0.000 2.384 379 E HA 0.328 4.671 4.350 -0.012 0.000 0.266 379 E C 1.018 177.628 176.600 0.017 0.000 1.012 379 E CA 0.096 56.505 56.400 0.014 0.000 0.901 379 E CB 0.467 30.179 29.700 0.019 0.000 0.967 379 E HN 0.644 nan 8.360 nan 0.000 0.435 380 A N 3.189 126.008 122.820 -0.001 0.000 1.972 380 A HA -0.185 4.128 4.320 -0.012 0.000 0.219 380 A C 2.018 179.607 177.584 0.008 0.000 1.169 380 A CA 1.807 53.839 52.037 -0.009 0.000 0.635 380 A CB -0.752 18.220 19.000 -0.047 0.000 0.810 380 A HN 0.689 nan 8.150 nan 0.000 0.446 381 S N 0.178 115.884 115.700 0.011 0.000 2.419 381 S HA 0.054 4.517 4.470 -0.012 0.000 0.233 381 S C 2.012 176.641 174.600 0.047 0.000 1.016 381 S CA 1.153 59.367 58.200 0.023 0.000 0.974 381 S CB -0.569 62.641 63.200 0.018 0.000 0.786 381 S HN 0.828 nan 8.310 nan 0.000 0.492 382 A N 2.161 125.012 122.820 0.053 0.000 1.898 382 A HA 0.127 4.440 4.320 -0.012 0.000 0.216 382 A C 2.185 179.840 177.584 0.118 0.000 1.181 382 A CA 1.284 53.369 52.037 0.080 0.000 0.620 382 A CB -0.776 18.263 19.000 0.065 0.000 0.819 382 A HN 0.559 nan 8.150 nan 0.000 0.442 383 I N -0.264 120.368 120.570 0.104 0.000 2.179 383 I HA -0.289 3.874 4.170 -0.012 0.000 0.242 383 I C 2.567 178.787 176.117 0.171 0.000 1.088 383 I CA 1.963 63.352 61.300 0.150 0.000 1.357 383 I CB -0.304 37.785 38.000 0.148 0.000 1.051 383 I HN 0.415 nan 8.210 nan 0.000 0.409 384 K N 1.094 121.556 120.400 0.103 0.000 2.026 384 K HA -0.236 4.077 4.320 -0.012 0.000 0.208 384 K C 1.682 178.334 176.600 0.086 0.000 1.048 384 K CA 2.105 58.442 56.287 0.083 0.000 0.929 384 K CB -0.123 32.403 32.500 0.045 0.000 0.713 384 K HN 0.191 nan 8.250 nan 0.000 0.439 385 D N -0.048 120.405 120.400 0.088 0.000 2.104 385 D HA -0.204 4.429 4.640 -0.012 0.000 0.194 385 D C 1.756 178.104 176.300 0.081 0.000 0.994 385 D CA 1.216 55.258 54.000 0.069 0.000 0.830 385 D CB -0.493 40.350 40.800 0.071 0.000 0.959 385 D HN 0.322 nan 8.370 nan 0.000 0.452 386 Y N 1.216 121.537 120.300 0.035 0.000 2.181 386 Y HA -0.230 4.313 4.550 -0.012 0.000 0.288 386 Y C 2.304 178.238 175.900 0.057 0.000 1.146 386 Y CA 1.117 59.266 58.100 0.081 0.000 1.164 386 Y CB -0.146 38.400 38.460 0.145 0.000 0.982 386 Y HN -0.198 nan 8.280 nan 0.000 0.515 387 V N -1.088 118.931 119.914 0.175 0.000 2.287 387 V HA -0.336 3.777 4.120 -0.012 0.000 0.248 387 V C 2.259 178.232 176.094 -0.201 0.000 1.053 387 V CA 1.826 64.106 62.300 -0.033 0.000 1.027 387 V CB -0.904 30.859 31.823 -0.100 0.000 0.646 387 V HN 0.319 nan 8.190 nan 0.000 0.447 388 V N -0.016 119.818 119.914 -0.133 0.000 2.295 388 V HA -0.315 3.798 4.120 -0.012 0.000 0.246 388 V C 2.424 178.434 176.094 -0.140 0.000 1.049 388 V CA 2.452 64.710 62.300 -0.069 0.000 1.024 388 V CB -0.733 31.099 31.823 0.016 0.000 0.648 388 V HN 0.580 nan 8.190 nan 0.000 0.447 389 K N -0.583 119.671 120.400 -0.244 0.000 2.044 389 K HA -0.220 4.093 4.320 -0.012 0.000 0.210 389 K C 1.792 178.023 176.600 -0.614 0.000 1.049 389 K CA 1.855 57.867 56.287 -0.459 0.000 0.927 389 K CB -0.140 31.969 32.500 -0.652 0.000 0.713 389 K HN 0.572 nan 8.250 nan 0.000 0.443 390 H N -1.270 117.590 119.070 -0.350 0.000 2.505 390 H HA 0.244 4.793 4.556 -0.012 0.000 0.286 390 H C 1.109 176.307 175.328 -0.215 0.000 1.072 390 H CA 0.487 56.295 56.048 -0.401 0.000 1.141 390 H CB 0.863 30.219 29.762 -0.678 0.000 1.550 390 H HN 0.312 nan 8.280 nan 0.000 0.547 391 A N 0.717 123.494 122.820 -0.073 0.000 2.014 391 A HA 0.073 4.386 4.320 -0.012 0.000 0.218 391 A C 1.158 178.746 177.584 0.005 0.000 1.163 391 A CA 0.380 52.417 52.037 0.000 0.000 0.652 391 A CB -0.027 19.041 19.000 0.114 0.000 0.808 391 A HN 0.184 nan 8.150 nan 0.000 0.449 392 L N 1.303 122.502 121.223 -0.040 0.000 2.307 392 L HA 0.344 4.677 4.340 -0.012 0.000 0.282 392 L C -2.099 174.782 176.870 0.018 0.000 1.051 392 L CA -2.254 52.552 54.840 -0.058 0.000 0.804 392 L CB 1.416 43.405 42.059 -0.117 0.000 1.197 392 L HN 0.124 nan 8.230 nan 0.000 0.431 393 P HA 0.041 nan 4.420 nan 0.000 0.274 393 P C 0.530 177.907 177.300 0.127 0.000 1.256 393 P CA -0.621 62.542 63.100 0.104 0.000 0.795 393 P CB 1.046 32.813 31.700 0.111 0.000 1.038 394 L N 1.375 122.693 121.223 0.157 0.000 2.042 394 L HA -0.064 4.269 4.340 -0.012 0.000 0.210 394 L C 0.504 177.484 176.870 0.182 0.000 1.076 394 L CA 1.992 56.927 54.840 0.158 0.000 0.749 394 L CB -0.216 41.933 42.059 0.151 0.000 0.893 394 L HN 0.119 nan 8.230 nan 0.000 0.432 395 V N 0.574 120.600 119.914 0.188 0.000 2.439 395 V HA 0.624 4.737 4.120 -0.012 0.000 0.277 395 V C 0.495 176.681 176.094 0.153 0.000 1.008 395 V CA -0.218 62.206 62.300 0.206 0.000 0.846 395 V CB 0.512 32.471 31.823 0.226 0.000 1.031 395 V HN 0.322 nan 8.190 nan 0.000 0.441 396 G N 1.434 110.269 108.800 0.058 0.000 2.568 396 G HA2 0.416 4.369 3.960 -0.012 0.000 0.293 396 G HA3 0.416 4.369 3.960 -0.012 0.000 0.293 396 G C -0.715 174.132 174.900 -0.089 0.000 1.347 396 G CA -0.534 44.397 45.100 -0.283 0.000 1.039 396 G HN 0.749 nan 8.290 nan 0.000 0.523 397 H N -0.079 118.806 119.070 -0.308 0.000 2.623 397 H HA 0.394 4.944 4.556 -0.010 0.000 0.299 397 H C 0.099 175.410 175.328 -0.029 0.000 1.052 397 H CA -0.751 55.299 56.048 0.003 0.000 1.231 397 H CB 0.618 30.578 29.762 0.330 0.000 1.389 397 H HN 0.382 nan 8.280 nan 0.000 0.469 398 R N 5.214 125.630 120.500 -0.140 0.000 2.298 398 R HA 0.222 4.555 4.340 -0.012 0.000 0.310 398 R C -1.039 175.225 176.300 -0.060 0.000 1.068 398 R CA -0.289 55.609 56.100 -0.336 0.000 0.957 398 R CB 0.426 30.272 30.300 -0.758 0.000 1.003 398 R HN 0.625 nan 8.270 nan 0.000 0.454 399 K N 2.090 122.483 120.400 -0.010 0.000 2.426 399 K HA 0.159 4.472 4.320 -0.012 0.000 0.251 399 K C 0.945 177.581 176.600 0.060 0.000 0.941 399 K CA -0.535 55.736 56.287 -0.027 0.000 0.808 399 K CB 2.190 34.561 32.500 -0.216 0.000 1.265 399 K HN 0.750 nan 8.250 nan 0.000 0.432 400 T N -2.453 112.028 114.554 -0.122 0.000 2.869 400 T HA -0.201 4.142 4.350 -0.012 0.000 0.270 400 T C 1.647 176.316 174.700 -0.052 0.000 1.082 400 T CA 1.894 63.907 62.100 -0.145 0.000 1.123 400 T CB -0.280 68.397 68.868 -0.319 0.000 0.856 400 T HN 0.564 nan 8.240 nan 0.000 0.499 401 S N 1.982 117.652 115.700 -0.050 0.000 2.562 401 S HA 0.028 4.491 4.470 -0.012 0.000 0.221 401 S C 1.504 176.096 174.600 -0.014 0.000 0.975 401 S CA 0.404 58.584 58.200 -0.032 0.000 0.918 401 S CB -0.395 62.784 63.200 -0.035 0.000 0.772 401 S HN 0.772 nan 8.310 nan 0.000 0.531 402 N N 0.739 119.447 118.700 0.013 0.000 2.118 402 N HA 0.009 4.742 4.740 -0.012 0.000 0.226 402 N C 0.469 176.032 175.510 0.088 0.000 1.305 402 N CA 0.650 53.715 53.050 0.026 0.000 0.890 402 N CB -0.329 38.173 38.487 0.024 0.000 1.118 402 N HN 0.340 nan 8.380 nan 0.000 0.511 403 D N 0.982 121.459 120.400 0.129 0.000 2.144 403 D HA 0.029 4.662 4.640 -0.012 0.000 0.200 403 D C 1.737 178.111 176.300 0.123 0.000 0.978 403 D CA 1.415 55.532 54.000 0.195 0.000 0.833 403 D CB -0.548 40.380 40.800 0.213 0.000 0.961 403 D HN 0.290 nan 8.370 nan 0.000 0.470 404 A N 0.772 123.630 122.820 0.062 0.000 1.877 404 A HA -0.167 4.146 4.320 -0.012 0.000 0.216 404 A C 2.197 179.774 177.584 -0.012 0.000 1.186 404 A CA 1.758 53.810 52.037 0.025 0.000 0.620 404 A CB -0.539 18.467 19.000 0.010 0.000 0.822 404 A HN 0.185 nan 8.150 nan 0.000 0.443 405 K N -1.258 119.115 120.400 -0.045 0.000 2.031 405 K HA -0.016 4.297 4.320 -0.012 0.000 0.205 405 K C 2.316 178.822 176.600 -0.157 0.000 1.049 405 K CA 1.134 57.352 56.287 -0.114 0.000 0.939 405 K CB -0.057 32.346 32.500 -0.162 0.000 0.717 405 K HN 0.188 nan 8.250 nan 0.000 0.438 406 R N -0.800 119.606 120.500 -0.156 0.000 2.128 406 R HA 0.062 4.395 4.340 -0.012 0.000 0.211 406 R C 0.590 176.594 176.300 -0.493 0.000 1.067 406 R CA 0.944 56.840 56.100 -0.340 0.000 1.010 406 R CB 0.234 30.303 30.300 -0.385 0.000 0.922 406 R HN 0.231 nan 8.270 nan 0.000 0.457 407 Y N 0.830 121.107 120.300 -0.038 0.000 2.722 407 Y HA 0.103 4.645 4.550 -0.014 0.000 0.314 407 Y C 1.356 177.240 175.900 -0.027 0.000 1.008 407 Y CA -0.348 57.731 58.100 -0.034 0.000 1.294 407 Y CB 0.654 39.086 38.460 -0.046 0.000 1.231 407 Y HN 0.013 nan 8.280 nan 0.000 0.558 408 S N -1.449 114.277 115.700 0.044 0.000 2.478 408 S HA 0.008 4.471 4.470 -0.012 0.000 0.222 408 S C 0.798 175.418 174.600 0.034 0.000 1.008 408 S CA -0.231 57.990 58.200 0.035 0.000 0.928 408 S CB 0.130 63.336 63.200 0.010 0.000 0.781 408 S HN 0.354 nan 8.310 nan 0.000 0.518 409 K N 1.702 122.119 120.400 0.029 0.000 2.326 409 K HA 0.185 4.498 4.320 -0.012 0.000 0.275 409 K C -0.373 176.258 176.600 0.051 0.000 1.018 409 K CA -0.224 56.085 56.287 0.036 0.000 0.962 409 K CB 0.397 32.913 32.500 0.026 0.000 0.953 409 K HN 0.167 nan 8.250 nan 0.000 0.475 410 R N 3.333 123.865 120.500 0.054 0.000 2.795 410 R HA 0.399 4.732 4.340 -0.012 0.000 0.275 410 R C -2.643 173.718 176.300 0.101 0.000 0.981 410 R CA -2.274 53.855 56.100 0.049 0.000 0.917 410 R CB 1.215 31.540 30.300 0.042 0.000 1.202 410 R HN 0.566 nan 8.270 nan 0.000 0.469 411 P HA 0.174 nan 4.420 nan 0.000 0.271 411 P C -0.835 176.384 177.300 -0.135 0.000 1.218 411 P CA -0.513 62.550 63.100 -0.062 0.000 0.780 411 P CB 0.521 32.083 31.700 -0.229 0.000 0.901 412 L N 3.648 124.727 121.223 -0.241 0.000 2.349 412 L HA 0.428 4.761 4.340 -0.012 0.000 0.278 412 L C -1.223 175.404 176.870 -0.405 0.000 0.996 412 L CA -0.609 54.093 54.840 -0.230 0.000 0.825 412 L CB 1.791 43.783 42.059 -0.111 0.000 1.243 412 L HN 0.029 nan 8.230 nan 0.000 0.412 413 V N 6.007 125.598 119.914 -0.539 0.000 2.383 413 V HA 0.496 4.609 4.120 -0.012 0.000 0.275 413 V C -0.175 175.711 176.094 -0.346 0.000 1.036 413 V CA -0.530 61.420 62.300 -0.582 0.000 0.889 413 V CB 1.394 32.571 31.823 -1.078 0.000 0.985 413 V HN 0.557 nan 8.190 nan 0.000 0.459 414 V N 5.780 125.523 119.914 -0.285 0.000 2.459 414 V HA 0.482 4.595 4.120 -0.012 0.000 0.295 414 V C -0.168 175.683 176.094 -0.404 0.000 1.029 414 V CA -0.639 61.400 62.300 -0.435 0.000 0.874 414 V CB 2.018 33.411 31.823 -0.718 0.000 0.985 414 V HN 0.579 nan 8.190 nan 0.000 0.438 415 V N 5.352 125.055 119.914 -0.352 0.000 2.357 415 V HA 0.442 4.555 4.120 -0.012 0.000 0.284 415 V C -0.973 174.940 176.094 -0.302 0.000 1.018 415 V CA -0.681 61.498 62.300 -0.201 0.000 0.841 415 V CB 1.153 32.997 31.823 0.034 0.000 0.991 415 V HN 0.743 nan 8.190 nan 0.000 0.437 416 Y N 6.433 126.672 120.300 -0.100 0.000 2.320 416 Y HA 0.698 5.240 4.550 -0.014 0.000 0.334 416 Y C 0.111 175.975 175.900 -0.061 0.000 1.055 416 Y CA -0.403 57.629 58.100 -0.115 0.000 1.143 416 Y CB 1.076 39.467 38.460 -0.115 0.000 1.193 416 Y HN 0.757 nan 8.280 nan 0.000 0.477 417 Y N -1.510 118.732 120.300 -0.098 0.000 2.953 417 Y HA 0.493 5.037 4.550 -0.009 0.000 0.321 417 Y C -0.952 174.879 175.900 -0.116 0.000 1.514 417 Y CA -1.869 56.113 58.100 -0.196 0.000 1.091 417 Y CB 0.690 38.905 38.460 -0.407 0.000 1.700 417 Y HN 0.298 nan 8.280 nan 0.000 0.436 418 S N 1.334 117.065 115.700 0.052 0.000 2.400 418 S HA 0.528 4.991 4.470 -0.012 0.000 0.295 418 S C -1.081 173.430 174.600 -0.150 0.000 1.113 418 S CA -0.431 57.737 58.200 -0.053 0.000 1.064 418 S CB -0.717 62.477 63.200 -0.011 0.000 0.990 418 S HN 0.568 nan 8.310 nan 0.000 0.502 419 V N 5.851 125.560 119.914 -0.341 0.000 2.364 419 V HA 0.481 4.594 4.120 -0.012 0.000 0.272 419 V C -0.226 175.660 176.094 -0.347 0.000 1.036 419 V CA -0.540 61.450 62.300 -0.517 0.000 0.880 419 V CB 1.364 32.752 31.823 -0.725 0.000 0.991 419 V HN 0.859 nan 8.190 nan 0.000 0.460 420 D N 3.803 123.971 120.400 -0.386 0.000 2.613 420 D HA 0.298 4.931 4.640 -0.012 0.000 0.230 420 D C -0.271 175.917 176.300 -0.188 0.000 1.365 420 D CA -0.449 53.448 54.000 -0.171 0.000 0.976 420 D CB 1.202 41.955 40.800 -0.078 0.000 1.415 420 D HN 0.301 nan 8.370 nan 0.000 0.589 421 F N 1.277 121.286 119.950 0.100 0.000 2.732 421 F HA 0.094 4.613 4.527 -0.013 0.000 0.303 421 F C 1.672 177.541 175.800 0.116 0.000 1.110 421 F CA -0.356 57.698 58.000 0.090 0.000 1.355 421 F CB 0.229 39.258 39.000 0.047 0.000 1.081 421 F HN 0.191 nan 8.300 nan 0.000 0.565 422 S N -0.529 115.339 115.700 0.279 0.000 2.589 422 S HA -0.064 4.399 4.470 -0.012 0.000 0.265 422 S C 1.174 175.925 174.600 0.252 0.000 1.342 422 S CA -0.641 57.723 58.200 0.273 0.000 1.005 422 S CB 0.271 63.642 63.200 0.284 0.000 0.909 422 S HN 0.334 nan 8.310 nan 0.000 0.555 423 F N 1.297 121.308 119.950 0.101 0.000 2.087 423 F HA -0.197 4.322 4.527 -0.012 0.000 0.299 423 F C 1.800 177.587 175.800 -0.021 0.000 1.100 423 F CA 2.328 60.355 58.000 0.044 0.000 1.226 423 F CB -0.362 38.655 39.000 0.027 0.000 0.983 423 F HN 0.595 nan 8.300 nan 0.000 0.479 424 D N -1.505 118.886 120.400 -0.014 0.000 2.312 424 D HA -0.144 4.489 4.640 -0.012 0.000 0.211 424 D C 1.167 177.032 176.300 -0.724 0.000 0.964 424 D CA 1.336 55.102 54.000 -0.390 0.000 0.877 424 D CB -0.177 40.389 40.800 -0.390 0.000 0.924 424 D HN 0.453 nan 8.370 nan 0.000 0.515 425 Y N -0.565 119.715 120.300 -0.033 0.000 2.471 425 Y HA 0.165 4.709 4.550 -0.010 0.000 0.249 425 Y C 1.985 177.858 175.900 -0.045 0.000 1.116 425 Y CA -0.443 57.639 58.100 -0.030 0.000 1.240 425 Y CB 0.337 38.793 38.460 -0.006 0.000 1.251 425 Y HN -0.118 nan 8.280 nan 0.000 0.527 426 R N -0.716 119.807 120.500 0.038 0.000 2.115 426 R HA -0.074 4.259 4.340 -0.012 0.000 0.230 426 R C 1.274 177.590 176.300 0.026 0.000 1.111 426 R CA 1.790 57.916 56.100 0.043 0.000 0.976 426 R CB -1.132 29.240 30.300 0.120 0.000 0.870 426 R HN 0.017 nan 8.270 nan 0.000 0.445 427 T N 1.570 116.098 114.554 -0.043 0.000 2.684 427 T HA -0.112 4.231 4.350 -0.012 0.000 0.267 427 T C 2.130 176.844 174.700 0.024 0.000 1.036 427 T CA 1.779 63.860 62.100 -0.031 0.000 1.148 427 T CB -0.313 68.490 68.868 -0.107 0.000 0.863 427 T HN 0.514 nan 8.240 nan 0.000 0.436 428 A N 1.189 124.026 122.820 0.028 0.000 1.902 428 A HA -0.123 4.190 4.320 -0.012 0.000 0.217 428 A C 2.563 180.290 177.584 0.238 0.000 1.181 428 A CA 2.066 54.157 52.037 0.090 0.000 0.623 428 A CB -1.241 17.840 19.000 0.136 0.000 0.818 428 A HN 0.476 nan 8.150 nan 0.000 0.443 429 T N -0.096 114.583 114.554 0.210 0.000 2.746 429 T HA -0.135 4.208 4.350 -0.012 0.000 0.267 429 T C 2.035 176.892 174.700 0.261 0.000 1.039 429 T CA 1.540 63.794 62.100 0.257 0.000 1.142 429 T CB -0.200 68.569 68.868 -0.166 0.000 0.866 429 T HN 0.440 nan 8.240 nan 0.000 0.444 430 Q N -0.072 119.836 119.800 0.179 0.000 2.230 430 Q HA 0.083 4.416 4.340 -0.012 0.000 0.202 430 Q C 1.980 178.052 176.000 0.121 0.000 0.963 430 Q CA 0.663 56.578 55.803 0.187 0.000 0.866 430 Q CB -0.516 28.316 28.738 0.157 0.000 0.931 430 Q HN 0.606 nan 8.270 nan 0.000 0.452 431 F N -0.185 119.713 119.950 -0.085 0.000 2.069 431 F HA -0.265 4.254 4.527 -0.012 0.000 0.298 431 F C 1.672 177.288 175.800 -0.306 0.000 1.113 431 F CA 1.713 59.548 58.000 -0.275 0.000 1.214 431 F CB -0.317 38.386 39.000 -0.494 0.000 0.978 431 F HN 0.040 nan 8.300 nan 0.000 0.474 432 W N 0.348 121.606 121.300 -0.070 0.000 2.381 432 W HA -0.038 4.616 4.660 -0.010 0.000 0.301 432 W C 2.755 179.190 176.519 -0.140 0.000 1.205 432 W CA 1.102 58.260 57.345 -0.312 0.000 1.285 432 W CB -0.601 28.340 29.460 -0.866 0.000 1.133 432 W HN -0.119 nan 8.180 nan 0.000 0.521 433 R N 0.808 121.467 120.500 0.266 0.000 2.117 433 R HA -0.214 4.119 4.340 -0.012 0.000 0.243 433 R C 1.820 178.227 176.300 0.178 0.000 1.143 433 R CA 1.897 58.172 56.100 0.291 0.000 0.968 433 R CB -0.456 30.059 30.300 0.358 0.000 0.863 433 R HN 0.131 nan 8.270 nan 0.000 0.444 434 N N 0.669 119.408 118.700 0.064 0.000 2.166 434 N HA -0.153 4.580 4.740 -0.012 0.000 0.186 434 N C 1.363 176.873 175.510 -0.000 0.000 1.019 434 N CA 1.287 54.343 53.050 0.009 0.000 0.856 434 N CB -0.076 38.355 38.487 -0.093 0.000 0.993 434 N HN 0.306 nan 8.380 nan 0.000 0.426 435 K N 0.316 120.693 120.400 -0.038 0.000 2.097 435 K HA -0.012 4.301 4.320 -0.012 0.000 0.205 435 K C 1.927 178.617 176.600 0.150 0.000 1.050 435 K CA 0.775 57.086 56.287 0.040 0.000 0.938 435 K CB -0.073 32.514 32.500 0.145 0.000 0.718 435 K HN 0.009 nan 8.250 nan 0.000 0.442 436 V N 1.898 121.949 119.914 0.229 0.000 2.358 436 V HA -0.217 3.896 4.120 -0.012 0.000 0.246 436 V C 2.259 178.406 176.094 0.088 0.000 1.047 436 V CA 1.474 63.918 62.300 0.240 0.000 1.035 436 V CB -0.463 31.547 31.823 0.312 0.000 0.658 436 V HN 0.240 nan 8.190 nan 0.000 0.452 437 L N -0.278 121.008 121.223 0.105 0.000 2.083 437 L HA -0.137 4.196 4.340 -0.012 0.000 0.209 437 L C 2.752 179.641 176.870 0.032 0.000 1.083 437 L CA 1.274 56.167 54.840 0.088 0.000 0.752 437 L CB -0.583 41.595 42.059 0.199 0.000 0.899 437 L HN 0.317 nan 8.230 nan 0.000 0.433 438 E N -0.325 119.912 120.200 0.061 0.000 2.160 438 E HA -0.176 4.167 4.350 -0.012 0.000 0.195 438 E C 2.249 178.803 176.600 -0.076 0.000 0.991 438 E CA 1.216 57.618 56.400 0.004 0.000 0.810 438 E CB -0.133 29.588 29.700 0.036 0.000 0.742 438 E HN 0.367 nan 8.360 nan 0.000 0.466 439 V N 0.912 120.788 119.914 -0.063 0.000 2.500 439 V HA -0.043 4.070 4.120 -0.012 0.000 0.243 439 V C 2.385 178.332 176.094 -0.245 0.000 1.039 439 V CA 1.220 63.512 62.300 -0.014 0.000 1.053 439 V CB -0.627 31.262 31.823 0.110 0.000 0.695 439 V HN 0.192 nan 8.190 nan 0.000 0.463 440 A N 1.685 124.074 122.820 -0.719 0.000 1.940 440 A HA -0.283 4.030 4.320 -0.012 0.000 0.219 440 A C 2.196 179.527 177.584 -0.423 0.000 1.176 440 A CA 2.365 53.688 52.037 -1.189 0.000 0.631 440 A CB -0.520 17.976 19.000 -0.839 0.000 0.814 440 A HN 0.751 nan 8.150 nan 0.000 0.446 441 K N -1.101 119.116 120.400 -0.305 0.000 2.362 441 K HA -0.090 4.223 4.320 -0.012 0.000 0.200 441 K C 0.364 176.813 176.600 -0.252 0.000 1.046 441 K CA 1.532 57.652 56.287 -0.279 0.000 0.952 441 K CB -0.127 32.048 32.500 -0.541 0.000 0.753 441 K HN 0.230 nan 8.250 nan 0.000 0.466 442 D N -0.160 120.090 120.400 -0.249 0.000 2.360 442 D HA 0.077 4.710 4.640 -0.012 0.000 0.210 442 D C -0.558 175.384 176.300 -0.597 0.000 1.047 442 D CA 0.405 54.165 54.000 -0.401 0.000 0.854 442 D CB 0.256 40.782 40.800 -0.456 0.000 0.936 442 D HN 0.211 nan 8.370 nan 0.000 0.514 443 F N 0.685 120.610 119.950 -0.042 0.000 2.542 443 F HA 0.255 4.775 4.527 -0.011 0.000 0.323 443 F C -1.610 174.211 175.800 0.034 0.000 1.411 443 F CA -1.652 56.369 58.000 0.036 0.000 1.124 443 F CB 1.551 40.752 39.000 0.335 0.000 1.331 443 F HN -0.181 nan 8.300 nan 0.000 0.560 444 P HA -0.199 nan 4.420 nan 0.000 0.225 444 P C 1.114 178.434 177.300 0.034 0.000 1.148 444 P CA 1.270 64.403 63.100 0.055 0.000 0.779 444 P CB 0.229 31.924 31.700 -0.008 0.000 0.780 445 E N -0.279 119.865 120.200 -0.093 0.000 2.418 445 E HA -0.133 4.210 4.350 -0.012 0.000 0.197 445 E C 0.052 176.576 176.600 -0.127 0.000 1.026 445 E CA 0.453 56.738 56.400 -0.192 0.000 0.862 445 E CB -0.642 28.843 29.700 -0.357 0.000 0.799 445 E HN 0.386 nan 8.360 nan 0.000 0.518 446 Y N 0.538 120.973 120.300 0.225 0.000 2.509 446 Y HA 0.364 4.907 4.550 -0.011 0.000 0.341 446 Y C 0.363 176.371 175.900 0.181 0.000 1.038 446 Y CA -1.387 56.778 58.100 0.109 0.000 1.089 446 Y CB 1.878 40.295 38.460 -0.072 0.000 1.241 446 Y HN -0.302 nan 8.280 nan 0.000 0.468 447 T N 2.999 117.698 114.554 0.241 0.000 2.845 447 T HA 0.424 4.767 4.350 -0.012 0.000 0.288 447 T C -0.995 173.790 174.700 0.142 0.000 0.980 447 T CA -0.346 61.906 62.100 0.252 0.000 1.071 447 T CB 0.177 69.164 68.868 0.198 0.000 0.941 447 T HN 0.222 nan 8.240 nan 0.000 0.487 448 F N 1.298 121.331 119.950 0.137 0.000 2.532 448 F HA 0.736 5.256 4.527 -0.011 0.000 0.321 448 F C 0.304 176.127 175.800 0.038 0.000 1.089 448 F CA -0.890 57.153 58.000 0.073 0.000 0.926 448 F CB 1.790 40.855 39.000 0.109 0.000 1.168 448 F HN 0.701 nan 8.300 nan 0.000 0.459 449 A N 2.840 125.687 122.820 0.044 0.000 2.572 449 A HA 0.819 5.132 4.320 -0.012 0.000 0.295 449 A C -1.083 176.431 177.584 -0.117 0.000 1.072 449 A CA -0.759 51.202 52.037 -0.126 0.000 0.691 449 A CB 1.362 19.981 19.000 -0.636 0.000 1.291 449 A HN 0.790 nan 8.150 nan 0.000 0.404 450 I N -0.897 119.644 120.570 -0.047 0.000 2.566 450 I HA 0.874 5.037 4.170 -0.012 0.000 0.303 450 I C 0.009 176.022 176.117 -0.173 0.000 0.983 450 I CA -0.683 60.564 61.300 -0.089 0.000 1.235 450 I CB 1.874 39.884 38.000 0.018 0.000 1.386 450 I HN 0.838 nan 8.210 nan 0.000 0.494 451 A N 3.488 126.125 122.820 -0.306 0.000 2.449 451 A HA 0.442 4.755 4.320 -0.012 0.000 0.302 451 A C -1.263 176.286 177.584 -0.058 0.000 1.048 451 A CA -0.595 51.362 52.037 -0.133 0.000 0.708 451 A CB 1.451 20.179 19.000 -0.455 0.000 1.274 451 A HN 0.855 nan 8.150 nan 0.000 0.410 452 D N 1.092 121.593 120.400 0.169 0.000 2.383 452 D HA 0.190 4.823 4.640 -0.012 0.000 0.252 452 D C 1.382 177.795 176.300 0.187 0.000 1.166 452 D CA 0.433 54.478 54.000 0.075 0.000 0.879 452 D CB 0.837 41.697 40.800 0.101 0.000 1.164 452 D HN 0.600 nan 8.370 nan 0.000 0.462 453 E N 2.673 122.929 120.200 0.092 0.000 2.268 453 E HA -0.189 4.154 4.350 -0.012 0.000 0.195 453 E C 0.895 177.528 176.600 0.055 0.000 0.995 453 E CA 0.846 57.309 56.400 0.105 0.000 0.836 453 E CB 0.037 29.753 29.700 0.027 0.000 0.763 453 E HN 0.613 nan 8.360 nan 0.000 0.491 454 E N 0.919 121.136 120.200 0.028 0.000 2.060 454 E HA -0.141 4.202 4.350 -0.012 0.000 0.189 454 E C 1.690 178.278 176.600 -0.020 0.000 0.974 454 E CA 0.863 57.259 56.400 -0.007 0.000 0.808 454 E CB -0.054 29.633 29.700 -0.023 0.000 0.768 454 E HN 0.182 nan 8.360 nan 0.000 0.453 455 D N 0.289 120.678 120.400 -0.018 0.000 2.149 455 D HA -0.201 4.432 4.640 -0.012 0.000 0.194 455 D C 0.545 176.669 176.300 -0.293 0.000 1.001 455 D CA 1.284 55.199 54.000 -0.142 0.000 0.849 455 D CB -0.053 40.683 40.800 -0.107 0.000 0.939 455 D HN 0.188 nan 8.370 nan 0.000 0.449 456 Y N -0.590 119.727 120.300 0.028 0.000 2.756 456 Y HA 0.505 5.051 4.550 -0.006 0.000 0.300 456 Y C 1.646 177.512 175.900 -0.057 0.000 1.113 456 Y CA -0.087 58.026 58.100 0.022 0.000 1.291 456 Y CB 0.141 38.687 38.460 0.143 0.000 1.175 456 Y HN -0.023 nan 8.280 nan 0.000 0.534 457 A N 0.222 123.052 122.820 0.017 0.000 1.884 457 A HA -0.322 3.991 4.320 -0.012 0.000 0.219 457 A C 2.400 179.959 177.584 -0.042 0.000 1.197 457 A CA 2.945 54.965 52.037 -0.029 0.000 0.637 457 A CB -1.112 17.864 19.000 -0.039 0.000 0.827 457 A HN 0.514 nan 8.150 nan 0.000 0.450 458 T N -2.644 111.894 114.554 -0.026 0.000 2.904 458 T HA -0.079 4.264 4.350 -0.012 0.000 0.267 458 T C 1.744 176.429 174.700 -0.024 0.000 1.059 458 T CA 1.406 63.489 62.100 -0.028 0.000 1.137 458 T CB -0.303 68.550 68.868 -0.024 0.000 0.879 458 T HN 0.632 nan 8.240 nan 0.000 0.467 459 E N 0.796 121.008 120.200 0.020 0.000 2.058 459 E HA -0.136 4.207 4.350 -0.012 0.000 0.194 459 E C 2.149 178.671 176.600 -0.129 0.000 0.997 459 E CA 1.361 57.766 56.400 0.008 0.000 0.801 459 E CB -0.247 29.544 29.700 0.151 0.000 0.746 459 E HN 0.396 nan 8.360 nan 0.000 0.450 460 V N 1.494 121.276 119.914 -0.220 0.000 2.407 460 V HA -0.253 3.860 4.120 -0.012 0.000 0.248 460 V C 2.235 178.209 176.094 -0.200 0.000 1.055 460 V CA 2.010 64.102 62.300 -0.347 0.000 1.049 460 V CB -0.414 31.182 31.823 -0.378 0.000 0.662 460 V HN 0.262 nan 8.190 nan 0.000 0.455 461 K N -0.286 120.037 120.400 -0.128 0.000 2.062 461 K HA -0.134 4.179 4.320 -0.012 0.000 0.205 461 K C 1.827 178.379 176.600 -0.080 0.000 1.051 461 K CA 1.457 57.689 56.287 -0.091 0.000 0.941 461 K CB -0.363 32.097 32.500 -0.067 0.000 0.719 461 K HN 0.405 nan 8.250 nan 0.000 0.440 462 D N 1.323 121.679 120.400 -0.074 0.000 2.218 462 D HA -0.101 4.532 4.640 -0.012 0.000 0.204 462 D C 1.735 177.993 176.300 -0.071 0.000 0.976 462 D CA 0.859 54.822 54.000 -0.062 0.000 0.853 462 D CB -0.077 40.694 40.800 -0.047 0.000 0.939 462 D HN 0.136 nan 8.370 nan 0.000 0.481 463 L N -0.591 120.574 121.223 -0.095 0.000 2.552 463 L HA 0.117 4.450 4.340 -0.012 0.000 0.227 463 L C 1.505 178.329 176.870 -0.077 0.000 1.146 463 L CA 0.473 55.259 54.840 -0.091 0.000 0.858 463 L CB -0.108 41.874 42.059 -0.128 0.000 0.969 463 L HN 0.123 nan 8.230 nan 0.000 0.451 464 G N -0.124 108.629 108.800 -0.078 0.000 2.136 464 G HA2 -0.277 3.676 3.960 -0.012 0.000 0.242 464 G HA3 -0.277 3.676 3.960 -0.012 0.000 0.242 464 G C 0.622 175.478 174.900 -0.074 0.000 0.989 464 G CA 0.265 45.327 45.100 -0.063 0.000 0.682 464 G HN 0.334 nan 8.290 nan 0.000 0.522 465 L N 0.927 122.088 121.223 -0.104 0.000 2.638 465 L HA 0.151 4.484 4.340 -0.012 0.000 0.232 465 L C 2.746 179.549 176.870 -0.111 0.000 1.099 465 L CA 1.064 55.834 54.840 -0.116 0.000 0.883 465 L CB 0.108 42.069 42.059 -0.163 0.000 1.136 465 L HN 0.402 nan 8.230 nan 0.000 0.492 466 S N -0.163 115.474 115.700 -0.104 0.000 2.383 466 S HA -0.199 4.264 4.470 -0.012 0.000 0.227 466 S C 1.742 176.303 174.600 -0.065 0.000 1.026 466 S CA 1.181 59.329 58.200 -0.088 0.000 0.981 466 S CB -0.053 63.099 63.200 -0.079 0.000 0.818 466 S HN 0.456 nan 8.310 nan 0.000 0.472 467 E N 2.551 122.717 120.200 -0.057 0.000 2.001 467 E HA 0.003 4.346 4.350 -0.012 0.000 0.195 467 E C 0.705 177.281 176.600 -0.041 0.000 1.002 467 E CA 1.345 57.719 56.400 -0.043 0.000 0.819 467 E CB -0.916 28.762 29.700 -0.037 0.000 0.769 467 E HN 0.411 nan 8.360 nan 0.000 0.454 468 S N -0.715 114.959 115.700 -0.043 0.000 2.563 468 S HA 0.395 4.858 4.470 -0.012 0.000 0.284 468 S C 0.350 174.925 174.600 -0.041 0.000 1.331 468 S CA 0.267 58.445 58.200 -0.037 0.000 1.047 468 S CB 0.959 64.137 63.200 -0.037 0.000 0.859 468 S HN 0.497 nan 8.310 nan 0.000 0.514 469 G N 1.578 110.359 108.800 -0.031 0.000 4.766 469 G HA2 0.539 4.492 3.960 -0.012 0.000 0.331 469 G HA3 0.539 4.492 3.960 -0.012 0.000 0.331 469 G C 0.009 174.892 174.900 -0.028 0.000 1.473 469 G CA -0.460 44.621 45.100 -0.031 0.000 1.076 469 G HN 0.803 nan 8.290 nan 0.000 0.544 470 G N -0.236 108.539 108.800 -0.041 0.000 2.417 470 G HA2 0.451 4.404 3.960 -0.012 0.000 0.334 470 G HA3 0.451 4.404 3.960 -0.012 0.000 0.334 470 G C -0.001 174.844 174.900 -0.093 0.000 1.150 470 G CA -0.471 44.600 45.100 -0.048 0.000 0.923 470 G HN 0.059 nan 8.290 nan 0.000 0.485 471 D N -0.754 119.571 120.400 -0.125 0.000 2.269 471 D HA 0.002 4.635 4.640 -0.012 0.000 0.208 471 D C 0.911 177.014 176.300 -0.329 0.000 0.963 471 D CA 0.968 54.856 54.000 -0.187 0.000 0.864 471 D CB 0.371 41.071 40.800 -0.167 0.000 0.936 471 D HN 0.104 nan 8.370 nan 0.000 0.505 472 V N 1.150 120.804 119.914 -0.434 0.000 2.588 472 V HA 0.397 4.510 4.120 -0.012 0.000 0.304 472 V C -0.145 175.713 176.094 -0.392 0.000 1.042 472 V CA -0.990 60.934 62.300 -0.627 0.000 0.877 472 V CB 2.267 33.288 31.823 -1.337 0.000 0.996 472 V HN -0.053 nan 8.190 nan 0.000 0.425 473 N N 1.781 120.327 118.700 -0.257 0.000 2.509 473 N HA 0.888 5.621 4.740 -0.012 0.000 0.280 473 N C -0.903 174.636 175.510 0.048 0.000 1.306 473 N CA -0.426 52.582 53.050 -0.069 0.000 0.782 473 N CB 2.770 41.228 38.487 -0.048 0.000 1.493 473 N HN 0.857 nan 8.380 nan 0.000 0.498 474 A N -0.115 122.752 122.820 0.078 0.000 2.515 474 A HA 0.876 5.189 4.320 -0.012 0.000 0.298 474 A C -1.418 176.237 177.584 0.120 0.000 1.059 474 A CA -0.493 51.627 52.037 0.138 0.000 0.698 474 A CB 1.598 20.726 19.000 0.212 0.000 1.289 474 A HN 0.719 nan 8.150 nan 0.000 0.404 475 A N 1.037 124.043 122.820 0.309 0.000 2.527 475 A HA 0.879 5.192 4.320 -0.012 0.000 0.293 475 A C -1.172 176.545 177.584 0.221 0.000 1.117 475 A CA -0.501 51.760 52.037 0.373 0.000 0.723 475 A CB 1.022 20.197 19.000 0.292 0.000 1.313 475 A HN 0.842 nan 8.150 nan 0.000 0.411 476 I N 1.257 121.887 120.570 0.100 0.000 2.436 476 I HA 0.316 4.479 4.170 -0.012 0.000 0.289 476 I C -0.941 175.102 176.117 -0.123 0.000 1.010 476 I CA -0.390 60.738 61.300 -0.287 0.000 1.098 476 I CB 1.675 39.137 38.000 -0.898 0.000 1.266 476 I HN 0.448 nan 8.210 nan 0.000 0.434 477 L N 5.426 126.543 121.223 -0.176 0.000 2.265 477 L HA 0.372 4.706 4.340 -0.012 0.000 0.288 477 L C -0.214 176.608 176.870 -0.080 0.000 1.058 477 L CA -0.701 54.088 54.840 -0.084 0.000 0.809 477 L CB 0.712 42.729 42.059 -0.069 0.000 1.179 477 L HN 0.596 nan 8.230 nan 0.000 0.429 478 D N 1.378 121.820 120.400 0.070 0.000 2.437 478 D HA 0.084 4.717 4.640 -0.012 0.000 0.259 478 D C 0.517 176.885 176.300 0.113 0.000 1.118 478 D CA -0.670 53.429 54.000 0.164 0.000 1.017 478 D CB 0.958 42.041 40.800 0.470 0.000 1.120 478 D HN 0.466 nan 8.370 nan 0.000 0.541 479 E N -0.955 119.324 120.200 0.131 0.000 2.472 479 E HA -0.030 4.313 4.350 -0.012 0.000 0.200 479 E C 0.616 177.258 176.600 0.070 0.000 1.046 479 E CA 0.621 57.074 56.400 0.088 0.000 0.871 479 E CB 0.069 29.824 29.700 0.092 0.000 0.806 479 E HN 0.300 nan 8.360 nan 0.000 0.533 480 S N -0.935 114.813 115.700 0.080 0.000 2.568 480 S HA 0.237 4.700 4.470 -0.012 0.000 0.232 480 S C 1.137 175.753 174.600 0.027 0.000 0.975 480 S CA 0.256 58.488 58.200 0.052 0.000 0.949 480 S CB 1.188 64.424 63.200 0.059 0.000 0.829 480 S HN 0.444 nan 8.310 nan 0.000 0.479 481 G N 2.052 110.865 108.800 0.022 0.000 2.179 481 G HA2 -0.281 3.672 3.960 -0.012 0.000 0.260 481 G HA3 -0.281 3.672 3.960 -0.012 0.000 0.260 481 G C 0.008 174.882 174.900 -0.045 0.000 0.977 481 G CA 0.046 45.142 45.100 -0.007 0.000 0.641 481 G HN 0.472 nan 8.290 nan 0.000 0.533 482 K N 0.413 120.778 120.400 -0.057 0.000 2.202 482 K HA 0.532 4.845 4.320 -0.012 0.000 0.264 482 K C 0.301 176.744 176.600 -0.262 0.000 1.010 482 K CA 0.158 56.324 56.287 -0.202 0.000 0.940 482 K CB 0.609 32.960 32.500 -0.248 0.000 0.983 482 K HN 0.232 nan 8.250 nan 0.000 0.475 483 K N 1.990 122.134 120.400 -0.428 0.000 2.422 483 K HA 0.410 4.723 4.320 -0.012 0.000 0.251 483 K C -1.215 175.080 176.600 -0.509 0.000 0.933 483 K CA -0.686 55.421 56.287 -0.301 0.000 0.798 483 K CB 1.365 33.787 32.500 -0.130 0.000 1.238 483 K HN 0.268 nan 8.250 nan 0.000 0.428 484 F N 1.025 120.996 119.950 0.036 0.000 2.520 484 F HA 0.597 5.118 4.527 -0.010 0.000 0.322 484 F C 0.353 176.288 175.800 0.225 0.000 1.103 484 F CA -0.799 57.275 58.000 0.123 0.000 0.926 484 F CB 1.855 40.927 39.000 0.120 0.000 1.154 484 F HN 0.559 nan 8.300 nan 0.000 0.453 488 P HA 0.098 nan 4.420 nan 0.000 0.262 488 P C -1.096 176.198 177.300 -0.009 0.000 1.199 488 P CA 0.459 63.539 63.100 -0.033 0.000 0.763 488 P CB 0.367 32.047 31.700 -0.033 0.000 0.790 489 E N 0.635 120.844 120.200 0.016 0.000 2.458 489 E HA 0.365 4.708 4.350 -0.012 0.000 0.278 489 E C -1.032 175.609 176.600 0.068 0.000 1.004 489 E CA -1.227 55.190 56.400 0.028 0.000 0.823 489 E CB 0.779 30.485 29.700 0.011 0.000 1.396 489 E HN 0.112 nan 8.360 nan 0.000 0.463 490 E N 0.742 120.985 120.200 0.073 0.000 2.606 490 E HA -0.003 4.340 4.350 -0.012 0.000 0.248 490 E C -1.300 175.391 176.600 0.152 0.000 1.005 490 E CA 0.111 56.584 56.400 0.122 0.000 0.946 490 E CB 0.084 29.847 29.700 0.105 0.000 0.928 490 E HN 0.308 nan 8.360 nan 0.000 0.494 491 F N 5.448 125.445 119.950 0.078 0.000 2.472 491 F HA 0.186 4.706 4.527 -0.010 0.000 0.364 491 F C -0.030 175.900 175.800 0.217 0.000 1.090 491 F CA 0.029 58.082 58.000 0.089 0.000 1.188 491 F CB 0.341 39.323 39.000 -0.029 0.000 1.105 491 F HN 0.491 nan 8.300 nan 0.000 0.536 492 D N 1.941 122.140 120.400 -0.336 0.000 2.626 492 D HA 0.210 4.843 4.640 -0.012 0.000 0.278 492 D C 0.220 176.293 176.300 -0.378 0.000 1.211 492 D CA -0.695 53.207 54.000 -0.163 0.000 0.903 492 D CB 1.006 41.796 40.800 -0.017 0.000 1.408 492 D HN 0.266 nan 8.370 nan 0.000 0.454 493 S N -0.429 115.175 115.700 -0.159 0.000 2.374 493 S HA -0.164 4.299 4.470 -0.012 0.000 0.227 493 S C 1.046 175.595 174.600 -0.084 0.000 1.037 493 S CA 1.623 59.761 58.200 -0.103 0.000 1.024 493 S CB -0.465 62.718 63.200 -0.029 0.000 0.861 493 S HN 0.529 nan 8.310 nan 0.000 0.456 494 D N 1.651 122.012 120.400 -0.066 0.000 2.106 494 D HA -0.093 4.540 4.640 -0.012 0.000 0.191 494 D C 2.201 178.477 176.300 -0.040 0.000 0.997 494 D CA 1.438 55.421 54.000 -0.028 0.000 0.834 494 D CB -0.582 40.208 40.800 -0.018 0.000 0.956 494 D HN 0.403 nan 8.370 nan 0.000 0.448 495 A N 1.058 123.811 122.820 -0.111 0.000 1.902 495 A HA -0.135 4.178 4.320 -0.012 0.000 0.217 495 A C 2.332 179.865 177.584 -0.084 0.000 1.181 495 A CA 0.912 52.882 52.037 -0.112 0.000 0.623 495 A CB -0.841 18.046 19.000 -0.190 0.000 0.818 495 A HN 0.257 nan 8.150 nan 0.000 0.443 496 L N -1.045 120.054 121.223 -0.206 0.000 2.046 496 L HA -0.176 4.157 4.340 -0.012 0.000 0.208 496 L C 2.819 179.756 176.870 0.111 0.000 1.077 496 L CA 1.600 56.426 54.840 -0.022 0.000 0.747 496 L CB -0.436 41.578 42.059 -0.074 0.000 0.896 496 L HN 0.440 nan 8.230 nan 0.000 0.432 497 R N 0.135 120.685 120.500 0.084 0.000 2.091 497 R HA -0.211 4.122 4.340 -0.012 0.000 0.238 497 R C 1.997 178.365 176.300 0.115 0.000 1.136 497 R CA 1.874 58.062 56.100 0.146 0.000 0.959 497 R CB -0.152 30.252 30.300 0.174 0.000 0.856 497 R HN 0.561 nan 8.270 nan 0.000 0.437 498 E N -0.706 119.555 120.200 0.102 0.000 2.072 498 E HA -0.211 4.132 4.350 -0.012 0.000 0.191 498 E C 1.833 178.509 176.600 0.126 0.000 0.985 498 E CA 1.225 57.686 56.400 0.102 0.000 0.801 498 E CB -0.311 29.438 29.700 0.082 0.000 0.750 498 E HN 0.340 nan 8.360 nan 0.000 0.452 499 F N 2.215 122.150 119.950 -0.026 0.000 2.069 499 F HA -0.177 4.342 4.527 -0.013 0.000 0.298 499 F C 1.294 177.048 175.800 -0.076 0.000 1.113 499 F CA 0.636 58.613 58.000 -0.038 0.000 1.214 499 F CB -0.010 38.971 39.000 -0.031 0.000 0.978 499 F HN -0.246 nan 8.300 nan 0.000 0.474 503 F N 2.060 121.766 119.950 -0.408 0.000 2.069 503 F HA -0.091 4.429 4.527 -0.011 0.000 0.298 503 F C 2.079 177.650 175.800 -0.382 0.000 1.113 503 F CA 2.719 60.370 58.000 -0.582 0.000 1.214 503 F CB -0.050 38.445 39.000 -0.841 0.000 0.978 503 F HN 0.227 nan 8.300 nan 0.000 0.474 504 K N 0.552 120.756 120.400 -0.327 0.000 2.113 504 K HA -0.238 4.075 4.320 -0.012 0.000 0.208 504 K C 1.642 178.092 176.600 -0.251 0.000 1.047 504 K CA 1.928 58.086 56.287 -0.214 0.000 0.928 504 K CB -0.179 32.402 32.500 0.135 0.000 0.716 504 K HN 0.279 nan 8.250 nan 0.000 0.446 505 K N -0.790 119.492 120.400 -0.196 0.000 2.458 505 K HA 0.086 4.399 4.320 -0.012 0.000 0.194 505 K C 0.438 176.933 176.600 -0.173 0.000 1.024 505 K CA 0.470 56.675 56.287 -0.137 0.000 1.108 505 K CB 0.568 33.028 32.500 -0.067 0.000 0.846 505 K HN 0.445 nan 8.250 nan 0.000 0.518 506 G N 2.177 110.801 108.800 -0.293 0.000 2.249 506 G HA2 -0.339 3.614 3.960 -0.012 0.000 0.273 506 G HA3 -0.339 3.614 3.960 -0.012 0.000 0.273 506 G C 0.553 175.363 174.900 -0.150 0.000 1.036 506 G CA 0.784 45.730 45.100 -0.256 0.000 0.824 506 G HN 0.376 nan 8.290 nan 0.000 0.504 507 K N -1.056 119.257 120.400 -0.145 0.000 2.358 507 K HA 0.451 4.764 4.320 -0.012 0.000 0.197 507 K C 0.984 177.573 176.600 -0.018 0.000 1.025 507 K CA -0.105 56.146 56.287 -0.060 0.000 1.104 507 K CB 0.083 32.555 32.500 -0.046 0.000 0.855 507 K HN 0.471 nan 8.250 nan 0.000 0.531 508 L N 0.881 122.077 121.223 -0.046 0.000 2.334 508 L HA 0.453 4.786 4.340 -0.012 0.000 0.270 508 L C -0.329 176.688 176.870 0.245 0.000 1.018 508 L CA -1.029 53.858 54.840 0.079 0.000 0.811 508 L CB 1.659 43.732 42.059 0.023 0.000 1.271 508 L HN -0.165 nan 8.230 nan 0.000 0.443 509 K N 1.751 122.361 120.400 0.349 0.000 2.324 509 K HA 0.493 4.806 4.320 -0.012 0.000 0.253 509 K C -2.335 174.443 176.600 0.296 0.000 0.932 509 K CA -1.616 54.863 56.287 0.320 0.000 0.799 509 K CB 2.231 34.824 32.500 0.154 0.000 1.154 509 K HN 0.339 nan 8.250 nan 0.000 0.425 510 P HA 0.000 nan 4.420 nan 0.000 0.216 510 P CA 0.000 62.841 63.100 -0.432 0.000 0.800 510 P CB 0.000 31.388 31.700 -0.520 0.000 0.726