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 1fnw_1_B DATA FIRST_RESID 301 DATA SEQUENCE QQDPDPSQLH RSSLVKNLQN IYFLYEGDPV THENVKSVDQ LLSHDLIYNV DATA SEQUENCE SGPNYDKLKT ELKNQEMATL FKDKNVDIYG VEYYHLcYLC ENAERSAcIY DATA SEQUENCE GGVTNHEGNH LEIPKKIVVK VSIDGIQSLS FDIETNKKMV TAQELDYKVR DATA SEQUENCE KYTIDNKQLY TNGPSKYETG YIKFIPKNKE SFWFDFFPEP EFTQSKYLMI DATA SEQUENCE YKDNETLDNK TSQIEVYLTT K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 Q HA 0.000 nan 4.340 nan 0.000 0.214 301 Q C 0.000 176.088 176.000 0.146 0.000 1.003 301 Q CA 0.000 55.849 55.803 0.076 0.000 1.022 301 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 302 Q N 2.094 121.999 119.800 0.175 0.000 2.195 302 Q HA 0.399 4.739 4.340 0.000 0.000 0.250 302 Q C -0.914 175.230 176.000 0.241 0.000 0.988 302 Q CA -0.401 55.501 55.803 0.164 0.000 0.911 302 Q CB 0.908 29.693 28.738 0.078 0.000 1.258 302 Q HN 0.592 nan 8.270 nan 0.000 0.475 303 D N 3.041 123.469 120.400 0.047 0.000 2.525 303 D HA 0.084 4.724 4.640 0.000 0.000 0.235 303 D C -1.898 174.204 176.300 -0.329 0.000 1.137 303 D CA -0.020 53.841 54.000 -0.232 0.000 0.868 303 D CB 0.080 40.733 40.800 -0.245 0.000 1.180 303 D HN 0.334 nan 8.370 nan 0.000 0.465 304 P HA 0.061 nan 4.420 nan 0.000 0.274 304 P C -0.628 176.415 177.300 -0.428 0.000 1.260 304 P CA -0.276 62.404 63.100 -0.701 0.000 0.793 304 P CB 0.678 31.434 31.700 -1.572 0.000 1.048 305 D N -0.791 119.453 120.400 -0.260 0.000 2.248 305 D HA 0.305 4.945 4.640 0.000 0.000 0.246 305 D C -1.902 174.323 176.300 -0.125 0.000 1.027 305 D CA -2.604 51.307 54.000 -0.149 0.000 0.853 305 D CB 0.977 41.737 40.800 -0.067 0.000 1.243 305 D HN 0.007 nan 8.370 nan 0.000 0.462 306 P HA -0.112 nan 4.420 nan 0.000 0.229 306 P C 0.374 177.668 177.300 -0.010 0.000 1.147 306 P CA 0.988 64.067 63.100 -0.036 0.000 0.766 306 P CB 0.112 31.805 31.700 -0.011 0.000 0.775 307 S N -2.955 112.739 115.700 -0.010 0.000 2.512 307 S HA 0.080 4.550 4.470 0.000 0.000 0.216 307 S C 1.579 176.202 174.600 0.039 0.000 1.006 307 S CA -0.177 58.031 58.200 0.014 0.000 0.915 307 S CB -0.353 62.853 63.200 0.011 0.000 0.824 307 S HN 0.163 nan 8.310 nan 0.000 0.497 308 Q N 0.725 120.547 119.800 0.036 0.000 2.408 308 Q HA 0.365 4.705 4.340 0.000 0.000 0.205 308 Q C -0.027 176.090 176.000 0.194 0.000 0.919 308 Q CA 0.077 55.941 55.803 0.103 0.000 0.932 308 Q CB 0.021 28.814 28.738 0.091 0.000 1.058 308 Q HN 0.530 nan 8.270 nan 0.000 0.517 309 L N 1.151 122.448 121.223 0.123 0.000 2.436 309 L HA 0.174 4.514 4.340 0.000 0.000 0.265 309 L C 0.295 177.367 176.870 0.336 0.000 1.168 309 L CA -0.296 54.660 54.840 0.193 0.000 0.815 309 L CB 0.443 42.554 42.059 0.086 0.000 1.109 309 L HN 0.217 nan 8.230 nan 0.000 0.462 310 H N 1.709 120.866 119.070 0.145 0.000 2.488 310 H HA 0.430 4.986 4.556 0.000 0.000 0.347 310 H C -0.624 174.708 175.328 0.007 0.000 1.174 310 H CA -1.000 55.116 56.048 0.113 0.000 1.307 310 H CB 1.085 30.957 29.762 0.183 0.000 1.517 310 H HN 0.421 nan 8.280 nan 0.000 0.554 311 R N 0.891 121.433 120.500 0.070 0.000 2.360 311 R HA 0.091 4.431 4.340 0.000 0.000 0.318 311 R C 0.959 177.152 176.300 -0.177 0.000 0.950 311 R CA -0.307 55.721 56.100 -0.119 0.000 0.837 311 R CB 1.559 31.826 30.300 -0.054 0.000 1.165 311 R HN 0.767 nan 8.270 nan 0.000 0.458 312 S N 1.224 116.627 115.700 -0.496 0.000 2.423 312 S HA -0.262 4.208 4.470 0.000 0.000 0.238 312 S C 1.863 176.437 174.600 -0.042 0.000 1.028 312 S CA 1.872 59.922 58.200 -0.251 0.000 1.000 312 S CB -0.237 62.768 63.200 -0.325 0.000 0.797 312 S HN 0.693 nan 8.310 nan 0.000 0.487 313 S N 2.237 117.898 115.700 -0.065 0.000 2.383 313 S HA 0.051 4.521 4.470 0.000 0.000 0.227 313 S C 1.887 176.493 174.600 0.009 0.000 1.026 313 S CA 1.027 59.218 58.200 -0.015 0.000 0.981 313 S CB -0.857 62.329 63.200 -0.024 0.000 0.818 313 S HN 0.540 nan 8.310 nan 0.000 0.472 314 L N 1.505 122.734 121.223 0.009 0.000 2.005 314 L HA 0.055 4.395 4.340 0.000 0.000 0.207 314 L C 0.840 177.745 176.870 0.059 0.000 1.072 314 L CA 0.323 55.180 54.840 0.028 0.000 0.744 314 L CB -0.776 41.298 42.059 0.026 0.000 0.895 314 L HN 0.168 nan 8.230 nan 0.000 0.433 315 V N 2.188 122.162 119.914 0.100 0.000 2.742 315 V HA -0.220 3.900 4.120 0.000 0.000 0.302 315 V C 1.221 177.392 176.094 0.129 0.000 1.133 315 V CA 0.530 62.933 62.300 0.171 0.000 1.284 315 V CB -0.258 31.703 31.823 0.231 0.000 0.850 315 V HN 0.432 nan 8.190 nan 0.000 0.494 316 K N 5.638 126.095 120.400 0.095 0.000 2.174 316 K HA -0.001 4.319 4.320 0.000 0.000 0.186 316 K C 0.507 177.131 176.600 0.039 0.000 1.082 316 K CA 0.281 56.581 56.287 0.022 0.000 1.067 316 K CB -0.176 32.289 32.500 -0.058 0.000 1.449 316 K HN 0.519 nan 8.250 nan 0.000 0.474 317 N N 1.861 120.544 118.700 -0.030 0.000 2.543 317 N HA -0.030 4.710 4.740 0.000 0.000 0.289 317 N C 0.680 176.272 175.510 0.137 0.000 1.223 317 N CA 0.085 53.134 53.050 -0.001 0.000 1.080 317 N CB 0.476 38.909 38.487 -0.090 0.000 1.450 317 N HN 0.360 nan 8.380 nan 0.000 0.501 318 L N 3.044 124.367 121.223 0.167 0.000 2.093 318 L HA -0.200 4.140 4.340 0.000 0.000 0.208 318 L C 2.579 179.543 176.870 0.157 0.000 1.085 318 L CA 1.548 56.502 54.840 0.190 0.000 0.755 318 L CB -0.354 41.778 42.059 0.122 0.000 0.904 318 L HN 0.454 nan 8.230 nan 0.000 0.435 319 Q N -0.340 119.553 119.800 0.155 0.000 2.156 319 Q HA -0.330 4.010 4.340 0.000 0.000 0.211 319 Q C 1.601 177.794 176.000 0.322 0.000 0.995 319 Q CA 2.291 58.245 55.803 0.251 0.000 0.877 319 Q CB -1.610 27.268 28.738 0.233 0.000 0.920 319 Q HN 0.573 nan 8.270 nan 0.000 0.416 320 N N 0.800 119.596 118.700 0.162 0.000 2.322 320 N HA -0.123 4.617 4.740 0.000 0.000 0.189 320 N C 1.710 177.354 175.510 0.223 0.000 1.012 320 N CA 1.466 54.585 53.050 0.115 0.000 0.880 320 N CB -0.153 38.433 38.487 0.165 0.000 0.967 320 N HN 0.361 nan 8.380 nan 0.000 0.439 321 I N -0.405 120.264 120.570 0.166 0.000 2.480 321 I HA -0.152 4.018 4.170 0.000 0.000 0.251 321 I C 2.056 178.363 176.117 0.315 0.000 1.124 321 I CA 0.283 61.614 61.300 0.051 0.000 1.444 321 I CB -1.206 36.517 38.000 -0.462 0.000 1.098 321 I HN 0.053 nan 8.210 nan 0.000 0.428 322 Y N 2.559 122.990 120.300 0.217 0.000 1.930 322 Y HA -0.390 4.160 4.550 0.000 0.000 0.241 322 Y C 2.533 178.716 175.900 0.473 0.000 1.104 322 Y CA 1.896 60.230 58.100 0.389 0.000 1.060 322 Y CB -1.051 37.613 38.460 0.340 0.000 0.932 322 Y HN 0.012 nan 8.280 nan 0.000 0.496 323 F N 0.085 120.208 119.950 0.288 0.000 2.080 323 F HA -0.442 4.085 4.527 0.000 0.000 0.289 323 F C 2.519 178.362 175.800 0.073 0.000 1.101 323 F CA 2.129 60.206 58.000 0.128 0.000 1.267 323 F CB -1.659 37.463 39.000 0.204 0.000 0.943 323 F HN 0.201 nan 8.300 nan 0.000 0.508 324 L N -1.754 119.694 121.223 0.375 0.000 2.040 324 L HA -0.335 4.005 4.340 0.000 0.000 0.228 324 L C 2.348 179.274 176.870 0.093 0.000 1.092 324 L CA 2.088 57.034 54.840 0.178 0.000 0.805 324 L CB -1.095 41.095 42.059 0.217 0.000 0.905 324 L HN 0.239 nan 8.230 nan 0.000 0.443 325 Y N -1.280 119.132 120.300 0.186 0.000 2.511 325 Y HA -0.059 4.491 4.550 0.000 0.000 0.279 325 Y C 2.300 178.255 175.900 0.092 0.000 1.157 325 Y CA 0.471 58.723 58.100 0.253 0.000 1.300 325 Y CB -0.169 38.378 38.460 0.145 0.000 1.052 325 Y HN 0.210 nan 8.280 nan 0.000 0.529 326 E N 0.900 121.083 120.200 -0.027 0.000 2.014 326 E HA 0.050 4.400 4.350 0.000 0.000 0.190 326 E C 1.533 178.096 176.600 -0.061 0.000 0.980 326 E CA 0.859 57.098 56.400 -0.269 0.000 0.807 326 E CB -0.689 28.513 29.700 -0.830 0.000 0.770 326 E HN 0.213 nan 8.360 nan 0.000 0.451 327 G N 1.052 109.829 108.800 -0.037 0.000 2.554 327 G HA2 0.023 3.983 3.960 0.000 0.000 0.238 327 G HA3 0.023 3.983 3.960 0.000 0.000 0.238 327 G C -0.395 174.541 174.900 0.060 0.000 1.259 327 G CA -0.253 44.862 45.100 0.025 0.000 0.843 327 G HN 0.207 nan 8.290 nan 0.000 0.582 328 D N 1.670 122.103 120.400 0.055 0.000 2.515 328 D HA 0.023 4.663 4.640 0.000 0.000 0.232 328 D C -1.238 174.983 176.300 -0.133 0.000 1.157 328 D CA 0.091 54.107 54.000 0.028 0.000 0.871 328 D CB 1.057 41.873 40.800 0.027 0.000 1.200 328 D HN 0.194 nan 8.370 nan 0.000 0.466 329 P HA 0.126 nan 4.420 nan 0.000 0.307 329 P C -0.538 176.533 177.300 -0.383 0.000 1.306 329 P CA -0.457 62.264 63.100 -0.631 0.000 0.742 329 P CB 0.717 31.762 31.700 -1.090 0.000 1.349 330 V N 0.092 119.741 119.914 -0.442 0.000 2.384 330 V HA 0.411 4.531 4.120 0.000 0.000 0.287 330 V C 0.368 176.252 176.094 -0.351 0.000 1.020 330 V CA -0.241 61.895 62.300 -0.272 0.000 0.850 330 V CB 0.844 32.549 31.823 -0.198 0.000 0.987 330 V HN 0.782 nan 8.190 nan 0.000 0.436 331 T N 1.112 115.450 114.554 -0.360 0.000 2.861 331 T HA 0.719 5.069 4.350 0.000 0.000 0.287 331 T C -0.957 173.421 174.700 -0.536 0.000 1.003 331 T CA -0.690 61.249 62.100 -0.268 0.000 0.977 331 T CB 1.739 70.567 68.868 -0.067 0.000 0.996 331 T HN 0.650 nan 8.240 nan 0.000 0.448 332 H N 1.529 120.641 119.070 0.071 0.000 3.179 332 H HA 0.305 4.861 4.556 0.000 0.000 0.331 332 H C -0.977 174.401 175.328 0.084 0.000 1.013 332 H CA -0.580 55.510 56.048 0.070 0.000 1.430 332 H CB 1.786 31.572 29.762 0.039 0.000 1.895 332 H HN 0.675 nan 8.280 nan 0.000 0.468 333 E N 1.830 122.164 120.200 0.223 0.000 2.249 333 E HA 0.073 4.423 4.350 0.000 0.000 0.280 333 E C 0.172 176.905 176.600 0.221 0.000 1.016 333 E CA -0.617 55.928 56.400 0.242 0.000 0.830 333 E CB 1.547 31.395 29.700 0.247 0.000 1.081 333 E HN 0.624 nan 8.360 nan 0.000 0.395 334 N N 1.159 120.023 118.700 0.273 0.000 2.493 334 N HA -0.217 4.523 4.740 0.000 0.000 0.300 334 N C -1.125 174.396 175.510 0.018 0.000 1.407 334 N CA 0.989 54.011 53.050 -0.047 0.000 0.656 334 N CB -0.454 37.730 38.487 -0.504 0.000 0.995 334 N HN 0.380 nan 8.380 nan 0.000 0.497 335 V N -0.996 118.965 119.914 0.078 0.000 3.130 335 V HA 0.865 4.985 4.120 0.000 0.000 0.308 335 V C -0.651 175.579 176.094 0.227 0.000 1.413 335 V CA -0.825 61.558 62.300 0.138 0.000 1.053 335 V CB 1.895 33.828 31.823 0.183 0.000 1.075 335 V HN 0.667 nan 8.190 nan 0.000 0.465 336 K N 0.568 121.128 120.400 0.268 0.000 2.502 336 K HA 0.720 5.040 4.320 0.000 0.000 0.257 336 K C -0.114 176.427 176.600 -0.099 0.000 0.938 336 K CA 0.334 56.738 56.287 0.196 0.000 0.819 336 K CB 2.325 34.860 32.500 0.059 0.000 1.333 336 K HN 1.425 nan 8.250 nan 0.000 0.434 337 S N 0.871 116.296 115.700 -0.457 0.000 2.598 337 S HA 0.182 4.652 4.470 0.000 0.000 0.256 337 S C 0.882 175.210 174.600 -0.453 0.000 1.350 337 S CA 0.250 57.837 58.200 -1.021 0.000 0.984 337 S CB 0.775 63.608 63.200 -0.612 0.000 0.930 337 S HN 0.689 nan 8.310 nan 0.000 0.577 338 V N -2.837 116.848 119.914 -0.381 0.000 3.889 338 V HA 0.428 4.548 4.120 0.000 0.000 0.184 338 V C 0.432 176.437 176.094 -0.148 0.000 1.311 338 V CA 0.322 62.502 62.300 -0.200 0.000 1.277 338 V CB -0.829 30.902 31.823 -0.154 0.000 1.364 338 V HN 0.835 nan 8.190 nan 0.000 0.567 339 D N 0.104 120.418 120.400 -0.144 0.000 2.588 339 D HA 0.592 5.232 4.640 0.000 0.000 0.268 339 D C -1.020 175.213 176.300 -0.112 0.000 1.176 339 D CA -0.008 53.932 54.000 -0.100 0.000 1.080 339 D CB 2.219 42.974 40.800 -0.075 0.000 1.186 339 D HN 0.757 nan 8.370 nan 0.000 0.619 340 Q N -0.071 119.681 119.800 -0.081 0.000 2.503 340 Q HA 0.262 4.602 4.340 0.000 0.000 0.268 340 Q C -1.076 174.889 176.000 -0.059 0.000 0.982 340 Q CA -0.669 55.087 55.803 -0.079 0.000 0.907 340 Q CB 1.378 30.073 28.738 -0.071 0.000 1.467 340 Q HN 0.320 nan 8.270 nan 0.000 0.394 341 L N 2.306 123.490 121.223 -0.065 0.000 2.115 341 L HA 0.424 4.764 4.340 0.000 0.000 0.200 341 L C -0.248 176.599 176.870 -0.037 0.000 1.094 341 L CA 1.116 55.927 54.840 -0.049 0.000 0.769 341 L CB 0.183 42.211 42.059 -0.051 0.000 0.931 341 L HN 0.743 nan 8.230 nan 0.000 0.455 342 L N -0.361 120.830 121.223 -0.054 0.000 2.344 342 L HA 0.305 4.645 4.340 0.000 0.000 0.272 342 L C 1.656 178.553 176.870 0.045 0.000 1.035 342 L CA -0.434 54.418 54.840 0.020 0.000 0.807 342 L CB 1.422 43.536 42.059 0.092 0.000 1.237 342 L HN 0.031 nan 8.230 nan 0.000 0.442 343 S N -0.315 115.449 115.700 0.106 0.000 2.461 343 S HA -0.179 4.291 4.470 0.000 0.000 0.246 343 S C 1.132 175.811 174.600 0.131 0.000 1.007 343 S CA 1.359 59.615 58.200 0.093 0.000 0.976 343 S CB -0.544 62.702 63.200 0.077 0.000 0.763 343 S HN 0.744 nan 8.310 nan 0.000 0.508 344 H N 0.425 119.485 119.070 -0.017 0.000 2.486 344 H HA 0.468 5.024 4.556 0.000 0.000 0.284 344 H C -0.877 174.432 175.328 -0.030 0.000 1.103 344 H CA -0.459 55.579 56.048 -0.016 0.000 1.089 344 H CB -0.580 29.172 29.762 -0.017 0.000 1.603 344 H HN 0.429 nan 8.280 nan 0.000 0.557 345 D N 0.170 120.393 120.400 -0.295 0.000 2.661 345 D HA 0.513 5.153 4.640 0.000 0.000 0.228 345 D C -0.894 175.326 176.300 -0.133 0.000 1.183 345 D CA -0.776 53.057 54.000 -0.277 0.000 0.844 345 D CB 1.798 42.367 40.800 -0.385 0.000 1.555 345 D HN 0.114 nan 8.370 nan 0.000 0.453 346 L N 0.372 121.549 121.223 -0.076 0.000 2.370 346 L HA 0.591 4.931 4.340 0.000 0.000 0.266 346 L C -0.575 176.279 176.870 -0.026 0.000 1.002 346 L CA -1.169 53.643 54.840 -0.047 0.000 0.818 346 L CB 1.977 44.062 42.059 0.043 0.000 1.325 346 L HN 0.405 nan 8.230 nan 0.000 0.418 347 I N 1.520 122.003 120.570 -0.146 0.000 2.404 347 I HA 0.367 4.537 4.170 0.000 0.000 0.293 347 I C -1.216 174.738 176.117 -0.273 0.000 0.992 347 I CA -0.602 60.635 61.300 -0.104 0.000 1.149 347 I CB 1.522 39.463 38.000 -0.098 0.000 1.315 347 I HN 0.367 nan 8.210 nan 0.000 0.446 348 Y N 3.295 123.554 120.300 -0.068 0.000 2.364 348 Y HA 0.232 4.782 4.550 0.000 0.000 0.340 348 Y C 0.474 176.329 175.900 -0.074 0.000 0.975 348 Y CA -0.928 57.131 58.100 -0.069 0.000 1.089 348 Y CB 1.254 39.663 38.460 -0.084 0.000 1.192 348 Y HN 0.473 nan 8.280 nan 0.000 0.454 349 N N 3.016 121.733 118.700 0.027 0.000 3.178 349 N HA 0.244 4.984 4.740 0.000 0.000 0.300 349 N C -1.179 174.333 175.510 0.004 0.000 1.242 349 N CA -0.156 52.900 53.050 0.009 0.000 1.192 349 N CB -0.284 38.195 38.487 -0.013 0.000 1.463 349 N HN 0.437 nan 8.380 nan 0.000 0.539 350 V N -1.797 118.111 119.914 -0.010 0.000 3.103 350 V HA 0.785 4.905 4.120 0.000 0.000 0.318 350 V C 0.102 176.268 176.094 0.121 0.000 1.114 350 V CA -0.852 61.388 62.300 -0.100 0.000 1.020 350 V CB 1.723 33.142 31.823 -0.672 0.000 1.085 350 V HN 0.170 nan 8.190 nan 0.000 0.446 351 S N -0.259 115.515 115.700 0.124 0.000 2.568 351 S HA 0.981 5.451 4.470 0.000 0.000 0.293 351 S C -0.020 174.447 174.600 -0.222 0.000 1.089 351 S CA -0.002 58.188 58.200 -0.017 0.000 0.945 351 S CB 1.724 64.887 63.200 -0.063 0.000 1.077 351 S HN 1.574 nan 8.310 nan 0.000 0.485 352 G N 0.789 108.965 108.800 -1.041 0.000 2.687 352 G HA2 0.588 4.548 3.960 0.000 0.000 0.291 352 G HA3 0.588 4.548 3.960 0.000 0.000 0.291 352 G C -2.448 172.048 174.900 -0.673 0.000 1.420 352 G CA -1.098 43.433 45.100 -0.948 0.000 0.796 352 G HN 0.427 nan 8.290 nan 0.000 0.485 353 P HA -0.133 nan 4.420 nan 0.000 0.216 353 P C 0.509 177.701 177.300 -0.181 0.000 1.157 353 P CA 1.093 64.085 63.100 -0.181 0.000 0.880 353 P CB 0.282 31.941 31.700 -0.068 0.000 0.791 354 N N -0.920 117.686 118.700 -0.158 0.000 2.321 354 N HA 0.125 4.865 4.740 0.000 0.000 0.242 354 N C -0.455 175.019 175.510 -0.060 0.000 1.141 354 N CA -0.091 52.886 53.050 -0.120 0.000 0.864 354 N CB 0.200 38.601 38.487 -0.143 0.000 1.100 354 N HN 0.383 nan 8.380 nan 0.000 0.510 355 Y N -2.055 118.202 120.300 -0.073 0.000 2.573 355 Y HA 0.290 4.841 4.550 0.000 0.000 0.328 355 Y C -0.690 175.197 175.900 -0.022 0.000 1.170 355 Y CA -1.389 56.674 58.100 -0.063 0.000 1.078 355 Y CB 0.357 38.803 38.460 -0.023 0.000 1.341 355 Y HN -0.209 nan 8.280 nan 0.000 0.459 356 D N -0.208 120.297 120.400 0.175 0.000 2.474 356 D HA 0.239 4.879 4.640 0.000 0.000 0.213 356 D C -0.326 176.061 176.300 0.144 0.000 1.120 356 D CA 0.112 54.176 54.000 0.107 0.000 0.836 356 D CB 0.660 41.475 40.800 0.025 0.000 1.019 356 D HN 0.306 nan 8.370 nan 0.000 0.507 357 K N 0.279 120.784 120.400 0.175 0.000 2.508 357 K HA 0.591 4.911 4.320 0.000 0.000 0.260 357 K C -1.613 174.998 176.600 0.018 0.000 0.949 357 K CA -0.842 55.493 56.287 0.080 0.000 0.834 357 K CB 2.924 35.438 32.500 0.023 0.000 1.365 357 K HN 0.078 nan 8.250 nan 0.000 0.437 358 L N 0.846 122.057 121.223 -0.021 0.000 2.470 358 L HA 0.484 4.824 4.340 0.000 0.000 0.268 358 L C -1.064 175.792 176.870 -0.023 0.000 0.964 358 L CA -0.306 54.478 54.840 -0.094 0.000 0.839 358 L CB 1.748 43.712 42.059 -0.158 0.000 1.276 358 L HN 0.596 nan 8.230 nan 0.000 0.403 359 K N 2.232 122.594 120.400 -0.064 0.000 2.156 359 K HA 0.740 5.060 4.320 0.000 0.000 0.250 359 K C -1.209 175.344 176.600 -0.078 0.000 0.955 359 K CA -0.474 55.783 56.287 -0.050 0.000 0.855 359 K CB 1.860 34.312 32.500 -0.080 0.000 1.101 359 K HN 0.665 nan 8.250 nan 0.000 0.434 360 T N 2.410 116.915 114.554 -0.082 0.000 3.089 360 T HA 0.161 4.511 4.350 0.000 0.000 0.340 360 T C -1.288 173.287 174.700 -0.209 0.000 1.008 360 T CA -0.592 61.427 62.100 -0.136 0.000 1.096 360 T CB 0.476 69.293 68.868 -0.084 0.000 1.024 360 T HN 0.608 nan 8.240 nan 0.000 0.477 361 E N 4.839 124.826 120.200 -0.356 0.000 2.292 361 E HA 0.178 4.528 4.350 0.000 0.000 0.265 361 E C 0.220 176.716 176.600 -0.175 0.000 1.093 361 E CA 0.094 56.277 56.400 -0.361 0.000 0.922 361 E CB 0.622 30.041 29.700 -0.469 0.000 1.001 361 E HN 0.596 nan 8.360 nan 0.000 0.444 362 L N 2.532 123.685 121.223 -0.117 0.000 2.472 362 L HA 0.202 4.542 4.340 0.000 0.000 0.256 362 L C 1.929 178.843 176.870 0.073 0.000 1.111 362 L CA -0.583 54.233 54.840 -0.040 0.000 0.800 362 L CB 0.294 42.299 42.059 -0.090 0.000 1.286 362 L HN 0.486 nan 8.230 nan 0.000 0.479 363 K N 0.484 120.910 120.400 0.043 0.000 2.000 363 K HA -0.211 4.109 4.320 0.000 0.000 0.218 363 K C 0.149 176.793 176.600 0.073 0.000 1.053 363 K CA 2.220 58.538 56.287 0.053 0.000 0.946 363 K CB 0.081 32.595 32.500 0.023 0.000 0.723 363 K HN 0.853 nan 8.250 nan 0.000 0.446 364 N N -2.835 115.913 118.700 0.080 0.000 3.039 364 N HA -0.013 4.727 4.740 0.000 0.000 0.257 364 N C -0.003 175.572 175.510 0.107 0.000 1.497 364 N CA -0.769 52.324 53.050 0.071 0.000 0.861 364 N CB 0.670 39.173 38.487 0.026 0.000 1.479 364 N HN -0.010 nan 8.380 nan 0.000 0.547 365 Q N -0.163 119.687 119.800 0.084 0.000 2.029 365 Q HA -0.287 4.053 4.340 0.000 0.000 0.209 365 Q C 0.600 176.649 176.000 0.081 0.000 0.999 365 Q CA 2.437 58.292 55.803 0.087 0.000 0.857 365 Q CB -0.215 28.553 28.738 0.051 0.000 0.926 365 Q HN 0.665 nan 8.270 nan 0.000 0.415 366 E N 0.586 120.825 120.200 0.066 0.000 2.045 366 E HA -0.285 4.065 4.350 0.000 0.000 0.212 366 E C 1.858 178.525 176.600 0.112 0.000 1.039 366 E CA 2.176 58.620 56.400 0.073 0.000 0.860 366 E CB -0.434 29.302 29.700 0.059 0.000 0.776 366 E HN 0.465 nan 8.360 nan 0.000 0.467 367 M N 0.160 119.835 119.600 0.125 0.000 2.089 367 M HA -0.303 4.177 4.480 0.000 0.000 0.257 367 M C 2.048 178.488 176.300 0.233 0.000 1.071 367 M CA 2.233 57.647 55.300 0.191 0.000 1.096 367 M CB -0.198 32.470 32.600 0.114 0.000 1.330 367 M HN 0.199 nan 8.290 nan 0.000 0.403 368 A N 0.621 123.521 122.820 0.134 0.000 1.849 368 A HA -0.289 4.031 4.320 0.000 0.000 0.216 368 A C 2.205 179.894 177.584 0.176 0.000 1.225 368 A CA 3.619 55.725 52.037 0.116 0.000 0.653 368 A CB -1.898 17.144 19.000 0.069 0.000 0.844 368 A HN 0.733 nan 8.150 nan 0.000 0.453 369 T N -1.109 113.517 114.554 0.120 0.000 2.701 369 T HA -0.316 4.034 4.350 0.000 0.000 0.265 369 T C 1.785 176.560 174.700 0.125 0.000 1.032 369 T CA 1.961 64.120 62.100 0.098 0.000 1.158 369 T CB -0.966 67.941 68.868 0.065 0.000 0.854 369 T HN 0.401 nan 8.240 nan 0.000 0.463 370 L N -0.887 120.438 121.223 0.169 0.000 2.081 370 L HA -0.038 4.302 4.340 0.000 0.000 0.212 370 L C 1.935 178.837 176.870 0.053 0.000 1.080 370 L CA 1.804 56.709 54.840 0.108 0.000 0.754 370 L CB -0.283 41.859 42.059 0.139 0.000 0.893 370 L HN 0.281 nan 8.230 nan 0.000 0.433 371 F N -0.936 119.045 119.950 0.051 0.000 2.727 371 F HA 0.086 4.613 4.527 0.000 0.000 0.302 371 F C 2.105 177.949 175.800 0.074 0.000 1.097 371 F CA 0.018 58.064 58.000 0.076 0.000 1.330 371 F CB -0.334 38.729 39.000 0.106 0.000 1.084 371 F HN -0.050 nan 8.300 nan 0.000 0.578 372 K N 0.450 120.971 120.400 0.201 0.000 2.113 372 K HA -0.191 4.129 4.320 0.000 0.000 0.208 372 K C 0.006 176.635 176.600 0.048 0.000 1.047 372 K CA 1.836 58.176 56.287 0.088 0.000 0.928 372 K CB -0.025 32.502 32.500 0.045 0.000 0.716 372 K HN 0.083 nan 8.250 nan 0.000 0.446 373 D N 0.290 120.720 120.400 0.050 0.000 2.788 373 D HA 0.153 4.793 4.640 0.000 0.000 0.289 373 D C -1.079 175.241 176.300 0.034 0.000 1.340 373 D CA -0.039 53.977 54.000 0.027 0.000 0.831 373 D CB 0.855 41.660 40.800 0.008 0.000 1.103 373 D HN -0.054 nan 8.370 nan 0.000 0.476 374 K N 0.534 120.978 120.400 0.074 0.000 2.324 374 K HA 0.376 4.696 4.320 0.000 0.000 0.253 374 K C -0.239 176.437 176.600 0.128 0.000 0.932 374 K CA -0.691 55.633 56.287 0.063 0.000 0.799 374 K CB 1.299 33.793 32.500 -0.010 0.000 1.154 374 K HN -0.176 nan 8.250 nan 0.000 0.425 375 N N 2.012 120.768 118.700 0.093 0.000 2.431 375 N HA 0.120 4.860 4.740 0.000 0.000 0.265 375 N C -0.331 175.278 175.510 0.165 0.000 1.184 375 N CA -0.099 53.010 53.050 0.098 0.000 0.943 375 N CB 0.643 39.132 38.487 0.004 0.000 1.080 375 N HN 0.385 nan 8.380 nan 0.000 0.477 376 V N -0.765 119.271 119.914 0.203 0.000 3.113 376 V HA 0.569 4.689 4.120 0.000 0.000 0.316 376 V C -0.490 175.710 176.094 0.178 0.000 1.125 376 V CA -1.038 61.394 62.300 0.220 0.000 1.026 376 V CB 2.656 34.631 31.823 0.253 0.000 1.080 376 V HN 0.307 nan 8.190 nan 0.000 0.444 377 D N 1.993 122.488 120.400 0.157 0.000 2.414 377 D HA 0.553 5.193 4.640 0.000 0.000 0.232 377 D C -0.373 175.960 176.300 0.056 0.000 1.070 377 D CA 0.075 54.148 54.000 0.121 0.000 0.839 377 D CB 1.907 42.754 40.800 0.079 0.000 1.079 377 D HN 0.545 nan 8.370 nan 0.000 0.521 378 I N 1.716 122.302 120.570 0.027 0.000 2.499 378 I HA 0.287 4.457 4.170 0.000 0.000 0.296 378 I C -0.665 175.507 176.117 0.091 0.000 0.992 378 I CA -0.701 60.592 61.300 -0.011 0.000 1.297 378 I CB 0.934 38.876 38.000 -0.097 0.000 1.410 378 I HN 0.281 nan 8.210 nan 0.000 0.507 379 Y N 3.910 124.157 120.300 -0.088 0.000 2.278 379 Y HA 0.592 5.142 4.550 0.000 0.000 0.328 379 Y C -0.446 175.382 175.900 -0.120 0.000 1.166 379 Y CA -0.445 57.598 58.100 -0.095 0.000 1.211 379 Y CB 1.308 39.724 38.460 -0.073 0.000 1.167 379 Y HN 0.662 nan 8.280 nan 0.000 0.434 380 G N 2.120 110.640 108.800 -0.466 0.000 2.559 380 G HA2 0.480 4.440 3.960 0.000 0.000 0.291 380 G HA3 0.480 4.440 3.960 0.000 0.000 0.291 380 G C -2.131 172.531 174.900 -0.396 0.000 1.424 380 G CA -0.808 44.079 45.100 -0.356 0.000 0.786 380 G HN 0.386 nan 8.290 nan 0.000 0.485 381 V N 1.964 121.706 119.914 -0.287 0.000 2.432 381 V HA 0.421 4.541 4.120 0.000 0.000 0.271 381 V C 0.186 176.210 176.094 -0.117 0.000 1.046 381 V CA -0.540 61.585 62.300 -0.291 0.000 0.945 381 V CB 0.917 32.563 31.823 -0.296 0.000 0.992 381 V HN 0.836 nan 8.190 nan 0.000 0.471 382 E N 5.840 125.954 120.200 -0.144 0.000 2.232 382 E HA 0.516 4.866 4.350 0.000 0.000 0.265 382 E C -1.209 175.337 176.600 -0.091 0.000 1.001 382 E CA -0.716 55.642 56.400 -0.070 0.000 0.870 382 E CB 2.176 31.774 29.700 -0.170 0.000 1.175 382 E HN 0.602 nan 8.360 nan 0.000 0.407 383 Y N -1.401 118.706 120.300 -0.321 0.000 2.562 383 Y HA 0.537 5.087 4.550 0.000 0.000 0.345 383 Y C -0.820 174.912 175.900 -0.281 0.000 1.045 383 Y CA -1.243 56.642 58.100 -0.359 0.000 1.028 383 Y CB 0.566 38.984 38.460 -0.070 0.000 1.297 383 Y HN 0.328 nan 8.280 nan 0.000 0.463 384 Y N -0.764 119.530 120.300 -0.010 0.000 2.607 384 Y HA 0.197 4.747 4.550 0.000 0.000 0.276 384 Y C 0.697 176.554 175.900 -0.072 0.000 1.117 384 Y CA -0.259 57.761 58.100 -0.134 0.000 1.273 384 Y CB -0.552 37.894 38.460 -0.023 0.000 1.282 384 Y HN 0.827 nan 8.280 nan 0.000 0.514 385 H N 2.694 121.857 119.070 0.155 0.000 3.145 385 H HA 0.302 4.858 4.556 0.000 0.000 0.263 385 H C -0.072 175.357 175.328 0.169 0.000 1.057 385 H CA 0.202 56.325 56.048 0.125 0.000 1.477 385 H CB -0.639 29.196 29.762 0.122 0.000 1.529 385 H HN 0.271 nan 8.280 nan 0.000 0.508 386 L N 3.458 124.518 121.223 -0.270 0.000 3.296 386 L HA -0.229 4.111 4.340 0.000 0.000 0.512 386 L C -0.792 176.061 176.870 -0.028 0.000 1.304 386 L CA 0.005 54.758 54.840 -0.143 0.000 0.911 386 L CB -2.048 40.069 42.059 0.096 0.000 1.851 386 L HN 0.643 nan 8.230 nan 0.000 0.764 387 c N 1.241 119.644 118.600 -0.328 0.000 2.369 387 c HA 0.779 5.349 4.570 0.000 0.000 0.322 387 c C -0.163 173.713 174.090 -0.357 0.000 1.258 387 c CA -0.365 55.798 56.329 -0.275 0.000 1.487 387 c CB 0.760 43.013 42.510 -0.428 0.000 2.165 387 c HN 0.294 nan 8.230 nan 0.000 0.483 388 Y N 5.499 125.750 120.300 -0.082 0.000 2.393 388 Y HA 0.699 5.249 4.550 0.000 0.000 0.341 388 Y C 0.339 176.197 175.900 -0.070 0.000 0.988 388 Y CA -0.809 57.253 58.100 -0.063 0.000 1.078 388 Y CB 1.077 39.514 38.460 -0.039 0.000 1.203 388 Y HN 0.588 nan 8.280 nan 0.000 0.453 389 L N 0.043 121.311 121.223 0.075 0.000 3.944 389 L HA 0.401 4.741 4.340 0.000 0.000 0.198 389 L C -0.364 176.516 176.870 0.017 0.000 1.162 389 L CA -0.264 54.589 54.840 0.022 0.000 1.054 389 L CB 0.627 42.676 42.059 -0.017 0.000 1.673 389 L HN 0.574 nan 8.230 nan 0.000 0.737 390 C N 1.115 120.416 119.300 0.002 0.000 2.358 390 C HA 0.187 4.647 4.460 0.000 0.000 0.342 390 C C 1.647 176.641 174.990 0.006 0.000 1.234 390 C CA -0.436 58.581 59.018 -0.001 0.000 1.969 390 C CB 0.862 28.595 27.740 -0.012 0.000 2.346 390 C HN 0.737 nan 8.230 nan 0.000 0.525 391 E N 2.375 122.581 120.200 0.010 0.000 2.273 391 E HA -0.212 4.138 4.350 0.000 0.000 0.198 391 E C 0.624 177.225 176.600 0.001 0.000 1.002 391 E CA 1.447 57.855 56.400 0.013 0.000 0.828 391 E CB -0.135 29.573 29.700 0.012 0.000 0.747 391 E HN 0.680 nan 8.360 nan 0.000 0.491 392 N N 0.618 119.315 118.700 -0.005 0.000 2.236 392 N HA 0.153 4.893 4.740 0.000 0.000 0.196 392 N C -0.459 175.041 175.510 -0.016 0.000 1.114 392 N CA 0.431 53.475 53.050 -0.011 0.000 0.859 392 N CB 1.141 39.621 38.487 -0.010 0.000 0.982 392 N HN 0.146 nan 8.380 nan 0.000 0.493 393 A N 1.276 124.085 122.820 -0.019 0.000 2.252 393 A HA 0.349 4.669 4.320 0.000 0.000 0.309 393 A C 0.208 177.768 177.584 -0.040 0.000 1.285 393 A CA -0.416 51.605 52.037 -0.026 0.000 0.900 393 A CB 0.726 19.713 19.000 -0.022 0.000 1.157 393 A HN 0.082 nan 8.150 nan 0.000 0.536 394 E N 1.286 121.461 120.200 -0.041 0.000 2.232 394 E HA 0.557 4.907 4.350 0.000 0.000 0.265 394 E C -0.540 176.027 176.600 -0.055 0.000 1.001 394 E CA -1.047 55.320 56.400 -0.055 0.000 0.870 394 E CB 0.962 30.634 29.700 -0.047 0.000 1.175 394 E HN 0.610 nan 8.360 nan 0.000 0.407 395 R N 0.014 120.468 120.500 -0.077 0.000 3.261 395 R HA -0.105 4.235 4.340 0.000 0.000 0.257 395 R C -0.500 175.771 176.300 -0.048 0.000 1.014 395 R CA 0.002 56.053 56.100 -0.081 0.000 0.681 395 R CB -2.257 28.012 30.300 -0.052 0.000 1.155 395 R HN 0.412 nan 8.270 nan 0.000 0.424 396 S N 0.010 115.663 115.700 -0.078 0.000 2.671 396 S HA 0.823 5.293 4.470 0.000 0.000 0.272 396 S C 0.265 174.836 174.600 -0.049 0.000 1.174 396 S CA -0.169 57.993 58.200 -0.062 0.000 1.004 396 S CB 1.716 64.856 63.200 -0.099 0.000 1.077 396 S HN 0.602 nan 8.310 nan 0.000 0.553 397 A N 0.063 122.835 122.820 -0.080 0.000 2.534 397 A HA 0.532 4.852 4.320 0.000 0.000 0.300 397 A C -0.947 176.516 177.584 -0.201 0.000 1.054 397 A CA -0.699 51.293 52.037 -0.075 0.000 0.858 397 A CB 0.028 18.914 19.000 -0.190 0.000 1.333 397 A HN 0.733 nan 8.150 nan 0.000 0.391 398 c N 2.147 120.552 118.600 -0.324 0.000 2.562 398 c HA 0.970 5.540 4.570 0.000 0.000 0.332 398 c C -0.021 174.099 174.090 0.050 0.000 1.201 398 c CA -0.324 55.862 56.329 -0.238 0.000 1.803 398 c CB 0.938 43.212 42.510 -0.393 0.000 2.328 398 c HN 1.009 nan 8.230 nan 0.000 0.500 399 I N -1.198 119.428 120.570 0.093 0.000 2.984 399 I HA 0.557 4.727 4.170 0.000 0.000 0.303 399 I C -2.106 174.023 176.117 0.020 0.000 1.381 399 I CA -0.776 60.617 61.300 0.155 0.000 0.988 399 I CB 1.613 39.622 38.000 0.015 0.000 1.307 399 I HN 0.483 nan 8.210 nan 0.000 0.460 400 Y N 2.726 123.034 120.300 0.013 0.000 2.331 400 Y HA 0.709 5.259 4.550 0.000 0.000 0.338 400 Y C 1.152 177.037 175.900 -0.026 0.000 0.992 400 Y CA 0.637 58.727 58.100 -0.017 0.000 1.121 400 Y CB 1.419 39.845 38.460 -0.056 0.000 1.184 400 Y HN 1.100 nan 8.280 nan 0.000 0.469 401 G N 2.149 110.970 108.800 0.035 0.000 2.611 401 G HA2 -0.100 3.860 3.960 0.000 0.000 0.301 401 G HA3 -0.100 3.860 3.960 0.000 0.000 0.301 401 G C 1.051 175.906 174.900 -0.076 0.000 1.233 401 G CA 0.456 45.529 45.100 -0.045 0.000 0.993 401 G HN 1.907 nan 8.290 nan 0.000 0.553 402 G N -2.504 106.256 108.800 -0.066 0.000 2.225 402 G HA2 0.103 4.063 3.960 0.000 0.000 0.267 402 G HA3 0.103 4.063 3.960 0.000 0.000 0.267 402 G C 0.255 175.115 174.900 -0.067 0.000 1.024 402 G CA 1.152 46.221 45.100 -0.053 0.000 0.784 402 G HN 1.845 nan 8.290 nan 0.000 0.507 403 V N 1.067 120.905 119.914 -0.127 0.000 2.384 403 V HA 0.810 4.930 4.120 0.000 0.000 0.287 403 V C 0.429 176.531 176.094 0.014 0.000 1.020 403 V CA 0.123 62.344 62.300 -0.132 0.000 0.850 403 V CB 1.750 33.379 31.823 -0.324 0.000 0.987 403 V HN 0.840 nan 8.190 nan 0.000 0.436 404 T N 1.096 115.730 114.554 0.133 0.000 2.893 404 T HA 0.477 4.827 4.350 0.000 0.000 0.293 404 T C -0.240 174.599 174.700 0.230 0.000 1.027 404 T CA -0.920 61.309 62.100 0.215 0.000 0.988 404 T CB 1.434 70.360 68.868 0.096 0.000 1.043 404 T HN 0.434 nan 8.240 nan 0.000 0.461 405 N N 1.360 120.196 118.700 0.225 0.000 2.207 405 N HA -0.064 4.676 4.740 0.000 0.000 0.220 405 N C 0.729 176.332 175.510 0.155 0.000 1.303 405 N CA -0.009 53.131 53.050 0.150 0.000 0.875 405 N CB 0.346 38.866 38.487 0.055 0.000 1.094 405 N HN 0.804 nan 8.380 nan 0.000 0.435 406 H N 0.203 119.315 119.070 0.071 0.000 2.393 406 H HA 0.008 4.564 4.556 0.000 0.000 0.301 406 H C -0.127 175.251 175.328 0.083 0.000 1.019 406 H CA 0.327 56.423 56.048 0.080 0.000 1.311 406 H CB 0.411 30.227 29.762 0.088 0.000 1.475 406 H HN 0.659 nan 8.280 nan 0.000 0.572 407 E N 1.560 121.940 120.200 0.300 0.000 2.376 407 E HA 0.145 4.495 4.350 0.000 0.000 0.266 407 E C 0.347 176.998 176.600 0.085 0.000 1.009 407 E CA 0.357 56.878 56.400 0.202 0.000 0.902 407 E CB 0.196 29.991 29.700 0.158 0.000 0.972 407 E HN 0.556 nan 8.360 nan 0.000 0.439 408 G N 3.592 112.427 108.800 0.058 0.000 2.359 408 G HA2 -0.328 3.632 3.960 0.000 0.000 0.298 408 G HA3 -0.328 3.632 3.960 0.000 0.000 0.298 408 G C 0.248 175.164 174.900 0.027 0.000 1.030 408 G CA 0.784 45.904 45.100 0.035 0.000 1.149 408 G HN 0.793 nan 8.290 nan 0.000 0.512 409 N N -1.319 117.396 118.700 0.025 0.000 1.856 409 N HA -0.017 4.723 4.740 0.000 0.000 0.223 409 N C -0.176 175.350 175.510 0.027 0.000 1.438 409 N CA 0.241 53.301 53.050 0.016 0.000 0.693 409 N CB 0.129 38.620 38.487 0.007 0.000 1.051 409 N HN 0.730 nan 8.380 nan 0.000 0.563 410 H N 0.602 119.613 119.070 -0.098 0.000 2.469 410 H HA 0.502 5.058 4.556 0.000 0.000 0.342 410 H C -0.307 174.979 175.328 -0.069 0.000 1.115 410 H CA -0.709 55.272 56.048 -0.112 0.000 1.204 410 H CB 1.213 30.855 29.762 -0.199 0.000 1.492 410 H HN -0.033 nan 8.280 nan 0.000 0.499 411 L N 2.573 123.943 121.223 0.245 0.000 2.635 411 L HA 0.170 4.510 4.340 0.000 0.000 0.250 411 L C 1.267 178.131 176.870 -0.010 0.000 1.117 411 L CA -0.737 54.147 54.840 0.074 0.000 0.834 411 L CB 0.797 42.892 42.059 0.060 0.000 1.544 411 L HN 0.739 nan 8.230 nan 0.000 0.511 412 E N 0.225 120.417 120.200 -0.014 0.000 2.045 412 E HA 0.157 4.507 4.350 0.000 0.000 0.195 412 E C -0.214 176.379 176.600 -0.011 0.000 0.953 412 E CA 0.679 57.060 56.400 -0.032 0.000 0.859 412 E CB 0.095 29.782 29.700 -0.022 0.000 0.854 412 E HN 0.225 nan 8.360 nan 0.000 0.471 413 I N 2.603 123.172 120.570 -0.002 0.000 2.336 413 I HA 0.198 4.368 4.170 0.000 0.000 0.292 413 I C -2.304 173.817 176.117 0.007 0.000 0.991 413 I CA -2.307 58.994 61.300 0.002 0.000 1.227 413 I CB 0.792 38.789 38.000 -0.004 0.000 1.366 413 I HN -0.134 nan 8.210 nan 0.000 0.466 414 P HA -0.004 nan 4.420 nan 0.000 0.262 414 P C -0.692 176.599 177.300 -0.014 0.000 1.182 414 P CA -0.237 62.863 63.100 0.000 0.000 0.761 414 P CB 0.343 32.041 31.700 -0.002 0.000 0.795 415 K N 4.019 124.406 120.400 -0.022 0.000 2.284 415 K HA 0.149 4.469 4.320 0.000 0.000 0.287 415 K C -0.245 176.328 176.600 -0.045 0.000 1.081 415 K CA -0.110 56.159 56.287 -0.030 0.000 0.910 415 K CB 0.093 32.576 32.500 -0.028 0.000 1.088 415 K HN 0.211 nan 8.250 nan 0.000 0.478 416 K N 4.603 124.974 120.400 -0.048 0.000 2.298 416 K HA 0.251 4.571 4.320 0.000 0.000 0.280 416 K C -0.132 176.417 176.600 -0.085 0.000 1.032 416 K CA -0.149 56.098 56.287 -0.066 0.000 0.958 416 K CB 0.743 33.207 32.500 -0.060 0.000 0.978 416 K HN 0.543 nan 8.250 nan 0.000 0.472 417 I N 2.442 122.944 120.570 -0.114 0.000 2.530 417 I HA 0.205 4.375 4.170 0.000 0.000 0.297 417 I C -0.345 175.649 176.117 -0.205 0.000 1.011 417 I CA -1.266 59.949 61.300 -0.143 0.000 1.107 417 I CB 2.056 39.969 38.000 -0.145 0.000 1.285 417 I HN 0.193 nan 8.210 nan 0.000 0.436 418 V N 6.543 126.332 119.914 -0.207 0.000 2.407 418 V HA 0.285 4.405 4.120 0.000 0.000 0.278 418 V C 0.002 175.893 176.094 -0.338 0.000 1.037 418 V CA -0.600 61.542 62.300 -0.263 0.000 0.900 418 V CB 1.612 33.326 31.823 -0.183 0.000 0.983 418 V HN 0.370 nan 8.190 nan 0.000 0.459 419 V N 5.721 125.318 119.914 -0.528 0.000 2.370 419 V HA 0.361 4.481 4.120 0.000 0.000 0.283 419 V C 0.155 175.989 176.094 -0.434 0.000 1.023 419 V CA -0.912 61.048 62.300 -0.567 0.000 0.857 419 V CB 1.475 32.748 31.823 -0.916 0.000 0.985 419 V HN 0.796 nan 8.190 nan 0.000 0.443 420 K N 4.167 124.400 120.400 -0.279 0.000 2.267 420 K HA 0.518 4.838 4.320 0.000 0.000 0.282 420 K C -0.592 175.878 176.600 -0.217 0.000 1.078 420 K CA -0.369 55.794 56.287 -0.207 0.000 0.903 420 K CB 1.590 33.986 32.500 -0.174 0.000 1.111 420 K HN 0.458 nan 8.250 nan 0.000 0.475 421 V N 1.905 121.741 119.914 -0.130 0.000 2.785 421 V HA 0.229 4.349 4.120 0.000 0.000 0.300 421 V C 0.078 176.040 176.094 -0.220 0.000 1.062 421 V CA -0.385 61.848 62.300 -0.112 0.000 1.029 421 V CB 1.694 33.565 31.823 0.080 0.000 1.024 421 V HN 0.719 nan 8.190 nan 0.000 0.477 422 S N 3.660 119.183 115.700 -0.294 0.000 2.750 422 S HA 0.557 5.027 4.470 0.000 0.000 0.276 422 S C -0.711 173.813 174.600 -0.127 0.000 1.165 422 S CA -0.328 57.692 58.200 -0.300 0.000 1.047 422 S CB 0.852 63.658 63.200 -0.657 0.000 1.056 422 S HN 0.511 nan 8.310 nan 0.000 0.481 423 I N 2.873 123.430 120.570 -0.021 0.000 2.337 423 I HA 0.304 4.474 4.170 0.000 0.000 0.285 423 I C -0.789 175.355 176.117 0.045 0.000 1.041 423 I CA -0.374 60.966 61.300 0.068 0.000 1.199 423 I CB 0.715 38.786 38.000 0.119 0.000 1.370 423 I HN 0.541 nan 8.210 nan 0.000 0.470 424 D N 5.484 125.919 120.400 0.058 0.000 2.872 424 D HA -0.141 4.499 4.640 0.000 0.000 0.248 424 D C 1.065 177.385 176.300 0.035 0.000 1.104 424 D CA 1.469 55.498 54.000 0.048 0.000 0.784 424 D CB -1.084 39.736 40.800 0.034 0.000 1.036 424 D HN 1.032 nan 8.370 nan 0.000 0.426 425 G N -0.362 108.465 108.800 0.045 0.000 2.480 425 G HA2 -0.361 3.599 3.960 0.000 0.000 0.246 425 G HA3 -0.361 3.599 3.960 0.000 0.000 0.246 425 G C 0.594 175.496 174.900 0.005 0.000 1.073 425 G CA 0.600 45.724 45.100 0.040 0.000 0.643 425 G HN 0.957 nan 8.290 nan 0.000 0.525 426 I N -1.247 119.318 120.570 -0.008 0.000 2.353 426 I HA 0.569 4.739 4.170 0.000 0.000 0.293 426 I C 0.572 176.659 176.117 -0.050 0.000 0.992 426 I CA -0.766 60.521 61.300 -0.022 0.000 1.268 426 I CB 1.599 39.594 38.000 -0.009 0.000 1.387 426 I HN 0.111 nan 8.210 nan 0.000 0.478 427 Q N 4.405 124.167 119.800 -0.064 0.000 2.962 427 Q HA 0.094 4.434 4.340 0.000 0.000 0.251 427 Q C 0.515 176.489 176.000 -0.043 0.000 1.380 427 Q CA -0.154 55.598 55.803 -0.086 0.000 0.926 427 Q CB 0.325 29.011 28.738 -0.088 0.000 1.704 427 Q HN 0.948 nan 8.270 nan 0.000 0.563 428 S N 1.634 117.319 115.700 -0.025 0.000 2.402 428 S HA -0.120 4.350 4.470 0.000 0.000 0.233 428 S C 0.438 175.049 174.600 0.018 0.000 1.030 428 S CA 1.437 59.640 58.200 0.004 0.000 1.003 428 S CB -0.286 62.927 63.200 0.022 0.000 0.813 428 S HN 0.650 nan 8.310 nan 0.000 0.477 429 L N -4.181 117.058 121.223 0.027 0.000 3.041 429 L HA 0.798 5.138 4.340 0.000 0.000 0.278 429 L C -1.242 175.676 176.870 0.081 0.000 1.051 429 L CA -0.807 54.070 54.840 0.063 0.000 0.957 429 L CB 1.498 43.618 42.059 0.102 0.000 1.538 429 L HN -0.234 nan 8.230 nan 0.000 0.393 430 S N -0.200 115.575 115.700 0.124 0.000 2.537 430 S HA 0.905 5.375 4.470 0.000 0.000 0.271 430 S C -1.313 173.391 174.600 0.173 0.000 1.148 430 S CA -0.417 57.831 58.200 0.080 0.000 0.868 430 S CB 1.546 64.712 63.200 -0.057 0.000 1.115 430 S HN 1.026 nan 8.310 nan 0.000 0.461 431 F N -0.748 119.126 119.950 -0.126 0.000 2.706 431 F HA 0.882 5.409 4.527 0.000 0.000 0.328 431 F C -1.235 174.425 175.800 -0.234 0.000 1.123 431 F CA -1.202 56.672 58.000 -0.210 0.000 0.978 431 F CB 0.317 39.067 39.000 -0.416 0.000 1.404 431 F HN 0.282 nan 8.300 nan 0.000 0.497 432 D N 1.188 121.514 120.400 -0.123 0.000 2.252 432 D HA 0.665 5.305 4.640 0.000 0.000 0.245 432 D C -0.497 175.715 176.300 -0.147 0.000 1.009 432 D CA -0.098 53.796 54.000 -0.176 0.000 0.870 432 D CB 2.197 42.939 40.800 -0.097 0.000 1.251 432 D HN 0.788 nan 8.370 nan 0.000 0.460 433 I N -2.727 117.750 120.570 -0.155 0.000 2.686 433 I HA 0.560 4.730 4.170 0.000 0.000 0.295 433 I C -0.499 175.570 176.117 -0.079 0.000 1.114 433 I CA -0.926 60.315 61.300 -0.099 0.000 1.038 433 I CB 2.496 40.434 38.000 -0.103 0.000 1.238 433 I HN 0.067 nan 8.210 nan 0.000 0.420 434 E N 2.074 122.242 120.200 -0.052 0.000 2.243 434 E HA 0.733 5.083 4.350 0.000 0.000 0.260 434 E C -0.712 175.846 176.600 -0.069 0.000 0.985 434 E CA -0.849 55.521 56.400 -0.051 0.000 0.858 434 E CB 2.307 31.989 29.700 -0.030 0.000 1.210 434 E HN 0.734 nan 8.360 nan 0.000 0.411 435 T N -0.788 113.721 114.554 -0.075 0.000 2.700 435 T HA 0.214 4.564 4.350 0.000 0.000 0.307 435 T C -0.934 173.715 174.700 -0.084 0.000 1.580 435 T CA -0.545 61.485 62.100 -0.116 0.000 0.992 435 T CB 0.939 69.736 68.868 -0.118 0.000 1.577 435 T HN 0.502 nan 8.240 nan 0.000 0.496 436 N N -0.036 118.588 118.700 -0.127 0.000 2.474 436 N HA 0.163 4.903 4.740 0.000 0.000 0.224 436 N C -0.390 175.070 175.510 -0.083 0.000 1.092 436 N CA -0.059 52.953 53.050 -0.063 0.000 0.844 436 N CB 0.379 38.770 38.487 -0.159 0.000 1.381 436 N HN 0.493 nan 8.380 nan 0.000 0.458 437 K N 2.166 122.451 120.400 -0.192 0.000 2.447 437 K HA 0.105 4.425 4.320 0.000 0.000 0.281 437 K C 0.891 177.457 176.600 -0.056 0.000 1.031 437 K CA 0.223 56.426 56.287 -0.141 0.000 1.019 437 K CB 1.400 33.807 32.500 -0.155 0.000 0.918 437 K HN 0.083 nan 8.250 nan 0.000 0.476 438 K N 1.586 121.973 120.400 -0.021 0.000 2.002 438 K HA -0.046 4.274 4.320 0.000 0.000 0.209 438 K C 0.586 177.186 176.600 -0.000 0.000 1.048 438 K CA 1.083 57.368 56.287 -0.003 0.000 0.930 438 K CB 0.075 32.579 32.500 0.008 0.000 0.714 438 K HN 0.468 nan 8.250 nan 0.000 0.438 439 M N 2.105 121.708 119.600 0.004 0.000 2.080 439 M HA 0.169 4.649 4.480 0.000 0.000 0.350 439 M C -0.296 176.012 176.300 0.015 0.000 1.173 439 M CA -0.542 54.772 55.300 0.023 0.000 1.052 439 M CB 1.015 33.638 32.600 0.037 0.000 1.577 439 M HN -0.103 nan 8.290 nan 0.000 0.455 440 V N 1.315 121.245 119.914 0.026 0.000 2.881 440 V HA 0.812 4.932 4.120 0.000 0.000 0.316 440 V C 0.307 176.434 176.094 0.055 0.000 1.070 440 V CA -0.824 61.485 62.300 0.016 0.000 0.976 440 V CB 1.484 33.307 31.823 0.000 0.000 1.038 440 V HN 0.899 nan 8.190 nan 0.000 0.446 441 T N 0.829 115.408 114.554 0.041 0.000 2.851 441 T HA 0.523 4.873 4.350 0.000 0.000 0.298 441 T C 1.341 176.090 174.700 0.082 0.000 0.977 441 T CA 0.221 62.346 62.100 0.043 0.000 1.126 441 T CB 1.141 70.020 68.868 0.019 0.000 0.916 441 T HN 1.663 nan 8.240 nan 0.000 0.529 442 A N 2.582 125.448 122.820 0.076 0.000 1.958 442 A HA -0.194 4.126 4.320 0.000 0.000 0.221 442 A C 2.334 180.010 177.584 0.153 0.000 1.178 442 A CA 2.196 54.309 52.037 0.127 0.000 0.642 442 A CB -1.144 17.829 19.000 -0.044 0.000 0.816 442 A HN 1.013 nan 8.150 nan 0.000 0.453 443 Q N -0.585 119.149 119.800 -0.110 0.000 1.895 443 Q HA -0.303 4.037 4.340 0.000 0.000 0.217 443 Q C 2.005 178.011 176.000 0.010 0.000 1.003 443 Q CA 2.367 57.930 55.803 -0.400 0.000 0.871 443 Q CB -0.353 28.052 28.738 -0.555 0.000 0.941 443 Q HN 0.748 nan 8.270 nan 0.000 0.421 444 E N -0.301 119.990 120.200 0.151 0.000 2.332 444 E HA -0.333 4.017 4.350 0.000 0.000 0.243 444 E C 1.913 178.716 176.600 0.338 0.000 1.088 444 E CA 2.534 59.158 56.400 0.374 0.000 1.048 444 E CB -0.564 29.165 29.700 0.048 0.000 0.911 444 E HN 0.450 nan 8.360 nan 0.000 0.487 445 L N 0.408 121.774 121.223 0.239 0.000 1.941 445 L HA -0.289 4.051 4.340 0.000 0.000 0.224 445 L C 2.643 179.703 176.870 0.317 0.000 1.081 445 L CA 1.808 56.785 54.840 0.229 0.000 0.784 445 L CB -1.028 41.180 42.059 0.247 0.000 0.894 445 L HN 0.347 nan 8.230 nan 0.000 0.436 446 D N -1.022 119.669 120.400 0.486 0.000 2.242 446 D HA -0.317 4.323 4.640 0.000 0.000 0.190 446 D C 1.882 178.486 176.300 0.507 0.000 1.012 446 D CA 1.961 56.315 54.000 0.589 0.000 0.875 446 D CB -0.228 41.061 40.800 0.814 0.000 0.922 446 D HN 0.396 nan 8.370 nan 0.000 0.448 447 Y N 1.306 121.819 120.300 0.356 0.000 2.079 447 Y HA -0.177 4.373 4.550 0.000 0.000 0.267 447 Y C 2.372 178.432 175.900 0.266 0.000 1.104 447 Y CA 2.340 60.639 58.100 0.332 0.000 1.086 447 Y CB -0.729 37.837 38.460 0.176 0.000 0.989 447 Y HN -0.111 nan 8.280 nan 0.000 0.477 448 K N -0.417 120.022 120.400 0.064 0.000 2.148 448 K HA -0.291 4.029 4.320 0.000 0.000 0.213 448 K C 1.957 178.545 176.600 -0.019 0.000 1.050 448 K CA 2.378 58.626 56.287 -0.064 0.000 0.932 448 K CB -0.894 31.668 32.500 0.102 0.000 0.717 448 K HN 0.302 nan 8.250 nan 0.000 0.462 449 V N 1.103 121.077 119.914 0.100 0.000 2.223 449 V HA -0.271 3.849 4.120 0.000 0.000 0.244 449 V C 2.350 178.514 176.094 0.116 0.000 1.045 449 V CA 1.761 64.184 62.300 0.204 0.000 1.000 449 V CB -0.532 31.406 31.823 0.192 0.000 0.635 449 V HN 0.325 nan 8.190 nan 0.000 0.445 450 R N 0.177 120.666 120.500 -0.018 0.000 2.132 450 R HA -0.283 4.057 4.340 0.000 0.000 0.233 450 R C 2.343 178.456 176.300 -0.311 0.000 1.125 450 R CA 2.081 57.986 56.100 -0.325 0.000 0.914 450 R CB -0.707 29.293 30.300 -0.501 0.000 0.845 450 R HN 0.350 nan 8.270 nan 0.000 0.431 451 K N 0.508 120.716 120.400 -0.321 0.000 2.067 451 K HA -0.320 4.000 4.320 0.000 0.000 0.226 451 K C 1.858 178.323 176.600 -0.226 0.000 1.046 451 K CA 2.299 58.372 56.287 -0.358 0.000 0.967 451 K CB -1.178 30.948 32.500 -0.623 0.000 0.749 451 K HN 0.243 nan 8.250 nan 0.000 0.456 452 Y N 1.395 121.523 120.300 -0.288 0.000 1.974 452 Y HA -0.347 4.203 4.550 0.000 0.000 0.255 452 Y C 2.473 178.159 175.900 -0.357 0.000 1.125 452 Y CA 3.764 61.678 58.100 -0.310 0.000 1.085 452 Y CB -1.384 36.852 38.460 -0.375 0.000 0.957 452 Y HN 0.491 nan 8.280 nan 0.000 0.484 453 T N -1.160 113.215 114.554 -0.298 0.000 2.836 453 T HA -0.276 4.074 4.350 0.000 0.000 0.268 453 T C 1.863 176.347 174.700 -0.360 0.000 1.080 453 T CA 2.018 63.894 62.100 -0.374 0.000 1.128 453 T CB -1.004 67.714 68.868 -0.250 0.000 0.839 453 T HN 0.522 nan 8.240 nan 0.000 0.507 454 I N 0.881 121.239 120.570 -0.353 0.000 2.480 454 I HA -0.010 4.160 4.170 0.000 0.000 0.251 454 I C 2.172 178.183 176.117 -0.177 0.000 1.124 454 I CA 1.039 62.184 61.300 -0.258 0.000 1.444 454 I CB -0.164 37.663 38.000 -0.290 0.000 1.098 454 I HN 0.155 nan 8.210 nan 0.000 0.428 455 D N 0.568 120.822 120.400 -0.242 0.000 2.289 455 D HA -0.041 4.599 4.640 0.000 0.000 0.207 455 D C 1.543 177.687 176.300 -0.261 0.000 0.966 455 D CA 0.793 54.673 54.000 -0.200 0.000 0.868 455 D CB 0.036 40.723 40.800 -0.189 0.000 0.943 455 D HN 0.360 nan 8.370 nan 0.000 0.514 456 N N -0.053 118.391 118.700 -0.426 0.000 2.510 456 N HA 0.012 4.752 4.740 0.000 0.000 0.186 456 N C 1.089 176.431 175.510 -0.281 0.000 1.051 456 N CA 0.320 53.104 53.050 -0.443 0.000 0.877 456 N CB 0.699 38.684 38.487 -0.836 0.000 1.183 456 N HN -0.054 nan 8.380 nan 0.000 0.443 457 K N 1.392 121.644 120.400 -0.246 0.000 2.478 457 K HA 0.166 4.486 4.320 0.000 0.000 0.205 457 K C -0.528 176.114 176.600 0.070 0.000 1.033 457 K CA -0.130 56.124 56.287 -0.055 0.000 1.091 457 K CB 0.719 33.205 32.500 -0.023 0.000 0.844 457 K HN -0.006 nan 8.250 nan 0.000 0.507 458 Q N 0.399 120.196 119.800 -0.005 0.000 2.439 458 Q HA -0.210 4.130 4.340 0.000 0.000 0.361 458 Q C 0.785 176.883 176.000 0.163 0.000 1.408 458 Q CA 0.205 56.054 55.803 0.077 0.000 1.052 458 Q CB -1.990 26.813 28.738 0.108 0.000 1.233 458 Q HN 0.232 nan 8.270 nan 0.000 0.347 459 L N 0.101 121.311 121.223 -0.023 0.000 1.948 459 L HA -0.017 4.323 4.340 0.000 0.000 0.212 459 L C 0.461 177.500 176.870 0.281 0.000 1.074 459 L CA 1.813 56.596 54.840 -0.096 0.000 0.753 459 L CB 0.017 41.709 42.059 -0.611 0.000 0.888 459 L HN 0.560 nan 8.230 nan 0.000 0.432 460 Y N -0.913 119.405 120.300 0.029 0.000 2.453 460 Y HA 0.509 5.059 4.550 0.000 0.000 0.326 460 Y C 0.405 176.514 175.900 0.348 0.000 1.186 460 Y CA -0.831 57.371 58.100 0.170 0.000 1.200 460 Y CB 1.378 39.921 38.460 0.139 0.000 1.247 460 Y HN 0.185 nan 8.280 nan 0.000 0.482 461 T N -2.226 112.565 114.554 0.395 0.000 2.754 461 T HA 0.164 4.514 4.350 0.000 0.000 0.296 461 T C -0.712 173.676 174.700 -0.519 0.000 1.205 461 T CA -1.198 60.855 62.100 -0.078 0.000 1.009 461 T CB 1.457 70.315 68.868 -0.017 0.000 1.368 461 T HN 0.541 nan 8.240 nan 0.000 0.509 462 N N 0.819 119.069 118.700 -0.751 0.000 3.178 462 N HA 0.440 5.180 4.740 0.000 0.000 0.300 462 N C 0.441 175.867 175.510 -0.140 0.000 1.242 462 N CA 0.984 53.765 53.050 -0.447 0.000 1.192 462 N CB -0.796 37.476 38.487 -0.358 0.000 1.463 462 N HN 1.122 nan 8.380 nan 0.000 0.539 463 G N 1.538 110.304 108.800 -0.057 0.000 2.403 463 G HA2 -0.003 3.957 3.960 0.000 0.000 0.223 463 G HA3 -0.003 3.957 3.960 0.000 0.000 0.223 463 G C -3.093 171.834 174.900 0.045 0.000 1.287 463 G CA -0.844 44.258 45.100 0.005 0.000 0.982 463 G HN 0.262 nan 8.290 nan 0.000 0.471 464 P HA 0.393 nan 4.420 nan 0.000 0.268 464 P C -0.314 177.056 177.300 0.117 0.000 1.208 464 P CA 0.274 63.419 63.100 0.074 0.000 0.777 464 P CB 1.160 32.888 31.700 0.046 0.000 0.875 465 S N 0.955 116.758 115.700 0.171 0.000 2.549 465 S HA 0.220 4.690 4.470 0.000 0.000 0.297 465 S C 1.126 175.849 174.600 0.204 0.000 1.115 465 S CA -0.722 57.640 58.200 0.270 0.000 1.059 465 S CB 0.676 64.165 63.200 0.482 0.000 1.046 465 S HN 0.397 nan 8.310 nan 0.000 0.506 466 K N 2.395 122.921 120.400 0.210 0.000 2.097 466 K HA -0.074 4.246 4.320 0.000 0.000 0.206 466 K C -0.426 176.103 176.600 -0.118 0.000 1.049 466 K CA 1.328 57.614 56.287 -0.002 0.000 0.933 466 K CB -0.117 32.333 32.500 -0.084 0.000 0.717 466 K HN 0.670 nan 8.250 nan 0.000 0.442 467 Y N -0.041 120.350 120.300 0.151 0.000 2.354 467 Y HA 0.128 4.678 4.550 0.000 0.000 0.322 467 Y C 1.248 177.154 175.900 0.011 0.000 1.253 467 Y CA -0.715 57.467 58.100 0.136 0.000 1.272 467 Y CB 1.223 39.846 38.460 0.272 0.000 1.255 467 Y HN -0.023 nan 8.280 nan 0.000 0.500 468 E N 0.186 120.417 120.200 0.053 0.000 2.290 468 E HA 0.083 4.433 4.350 0.000 0.000 0.199 468 E C -0.142 176.226 176.600 -0.387 0.000 0.912 468 E CA 0.754 57.052 56.400 -0.170 0.000 0.924 468 E CB 0.427 30.081 29.700 -0.076 0.000 0.901 468 E HN 0.706 nan 8.360 nan 0.000 0.487 469 T N -2.713 111.784 114.554 -0.096 0.000 2.883 469 T HA 0.817 5.167 4.350 0.000 0.000 0.301 469 T C -0.063 174.843 174.700 0.343 0.000 1.158 469 T CA -0.495 61.617 62.100 0.022 0.000 1.007 469 T CB 1.847 70.767 68.868 0.086 0.000 1.186 469 T HN 0.236 nan 8.240 nan 0.000 0.499 470 G N 0.682 109.777 108.800 0.491 0.000 2.404 470 G HA2 0.554 4.514 3.960 0.000 0.000 0.298 470 G HA3 0.554 4.514 3.960 0.000 0.000 0.298 470 G C -1.873 173.105 174.900 0.130 0.000 1.577 470 G CA -0.586 44.720 45.100 0.343 0.000 0.847 470 G HN 1.573 nan 8.290 nan 0.000 0.598 471 Y N -0.698 119.366 120.300 -0.394 0.000 2.656 471 Y HA 0.817 5.367 4.550 0.000 0.000 0.334 471 Y C -1.314 174.188 175.900 -0.664 0.000 1.179 471 Y CA -1.731 55.994 58.100 -0.624 0.000 1.050 471 Y CB 1.566 39.918 38.460 -0.180 0.000 1.308 471 Y HN 0.719 nan 8.280 nan 0.000 0.456 472 I N 2.852 123.252 120.570 -0.284 0.000 2.404 472 I HA 0.479 4.649 4.170 0.000 0.000 0.293 472 I C -1.130 175.202 176.117 0.358 0.000 0.992 472 I CA -0.899 60.412 61.300 0.019 0.000 1.149 472 I CB 1.301 39.491 38.000 0.317 0.000 1.315 472 I HN 0.814 nan 8.210 nan 0.000 0.446 473 K N 7.018 127.564 120.400 0.242 0.000 2.244 473 K HA 0.462 4.782 4.320 0.000 0.000 0.260 473 K C -1.800 174.853 176.600 0.089 0.000 0.951 473 K CA -0.482 55.980 56.287 0.292 0.000 0.826 473 K CB 1.108 33.743 32.500 0.224 0.000 1.108 473 K HN 0.374 nan 8.250 nan 0.000 0.433 474 F N 4.146 123.930 119.950 -0.277 0.000 2.450 474 F HA 0.477 5.004 4.527 0.000 0.000 0.332 474 F C 0.232 175.741 175.800 -0.485 0.000 1.093 474 F CA -0.899 56.838 58.000 -0.438 0.000 1.003 474 F CB 1.315 39.876 39.000 -0.731 0.000 1.151 474 F HN 0.281 nan 8.300 nan 0.000 0.474 475 I N 4.522 124.994 120.570 -0.163 0.000 2.563 475 I HA 0.259 4.429 4.170 0.000 0.000 0.276 475 I C -2.646 173.411 176.117 -0.100 0.000 1.074 475 I CA -1.896 59.319 61.300 -0.141 0.000 1.124 475 I CB 1.508 39.455 38.000 -0.088 0.000 1.225 475 I HN 0.253 nan 8.210 nan 0.000 0.482 476 P HA 0.071 nan 4.420 nan 0.000 0.276 476 P C 0.675 177.962 177.300 -0.023 0.000 1.235 476 P CA -0.481 62.598 63.100 -0.034 0.000 0.772 476 P CB 0.833 32.529 31.700 -0.008 0.000 0.871 477 K N 3.709 124.101 120.400 -0.013 0.000 2.362 477 K HA -0.199 4.121 4.320 0.000 0.000 0.202 477 K C 0.395 176.993 176.600 -0.003 0.000 1.045 477 K CA 2.320 58.601 56.287 -0.010 0.000 0.936 477 K CB -0.211 32.284 32.500 -0.007 0.000 0.747 477 K HN 0.603 nan 8.250 nan 0.000 0.467 478 N N -1.702 117.001 118.700 0.005 0.000 2.272 478 N HA 0.020 4.760 4.740 0.000 0.000 0.228 478 N C 0.599 176.120 175.510 0.018 0.000 1.206 478 N CA -0.430 52.626 53.050 0.011 0.000 0.855 478 N CB 0.053 38.549 38.487 0.015 0.000 1.248 478 N HN -0.159 nan 8.380 nan 0.000 0.476 479 K N 0.898 121.313 120.400 0.026 0.000 2.731 479 K HA 0.312 4.632 4.320 0.000 0.000 0.284 479 K C -0.290 176.330 176.600 0.033 0.000 1.027 479 K CA -0.265 56.048 56.287 0.043 0.000 1.040 479 K CB 0.250 32.796 32.500 0.076 0.000 1.334 479 K HN 0.213 nan 8.250 nan 0.000 0.498 480 E N -0.319 119.917 120.200 0.059 0.000 2.280 480 E HA 0.273 4.623 4.350 0.000 0.000 0.261 480 E C -0.673 175.932 176.600 0.009 0.000 1.088 480 E CA -0.790 55.640 56.400 0.051 0.000 0.915 480 E CB 1.230 30.981 29.700 0.084 0.000 1.141 480 E HN 0.612 nan 8.360 nan 0.000 0.433 481 S N 0.605 116.297 115.700 -0.013 0.000 2.646 481 S HA 0.675 5.145 4.470 0.000 0.000 0.276 481 S C -0.501 174.090 174.600 -0.015 0.000 1.222 481 S CA -0.731 57.398 58.200 -0.119 0.000 1.014 481 S CB 0.359 63.537 63.200 -0.037 0.000 0.991 481 S HN 0.485 nan 8.310 nan 0.000 0.533 482 F N -2.442 117.541 119.950 0.054 0.000 2.741 482 F HA 0.866 5.393 4.527 0.000 0.000 0.313 482 F C -1.590 174.189 175.800 -0.034 0.000 1.153 482 F CA -1.694 56.256 58.000 -0.084 0.000 0.931 482 F CB 0.594 39.439 39.000 -0.257 0.000 1.335 482 F HN 0.872 nan 8.300 nan 0.000 0.460 483 W N -0.336 121.049 121.300 0.142 0.000 3.025 483 W HA 0.776 5.436 4.660 -0.000 0.000 0.343 483 W C -2.720 173.789 176.519 -0.016 0.000 1.246 483 W CA -2.063 55.279 57.345 -0.004 0.000 1.178 483 W CB 1.063 30.555 29.460 0.054 0.000 1.463 483 W HN 0.653 nan 8.180 nan 0.000 0.578 484 F N 1.344 121.618 119.950 0.540 0.000 2.540 484 F HA 0.177 4.704 4.527 0.000 0.000 0.317 484 F C 0.292 176.382 175.800 0.483 0.000 1.104 484 F CA -1.003 57.208 58.000 0.352 0.000 0.913 484 F CB 2.104 41.317 39.000 0.355 0.000 1.170 484 F HN 0.102 nan 8.300 nan 0.000 0.450 485 D N 3.392 124.155 120.400 0.605 0.000 2.317 485 D HA 0.107 4.747 4.640 0.000 0.000 0.252 485 D C 0.772 177.359 176.300 0.478 0.000 1.174 485 D CA 0.020 54.283 54.000 0.438 0.000 0.866 485 D CB 0.736 41.596 40.800 0.100 0.000 1.127 485 D HN 0.556 nan 8.370 nan 0.000 0.467 486 F N 2.490 122.620 119.950 0.300 0.000 2.449 486 F HA -0.117 4.410 4.527 0.000 0.000 0.299 486 F C 0.485 175.981 175.800 -0.508 0.000 1.092 486 F CA 0.355 58.342 58.000 -0.022 0.000 1.446 486 F CB 0.176 39.087 39.000 -0.150 0.000 1.084 486 F HN 0.228 nan 8.300 nan 0.000 0.567 487 F N 0.230 120.263 119.950 0.139 0.000 2.529 487 F HA 0.376 4.903 4.527 0.000 0.000 0.320 487 F C -2.097 173.604 175.800 -0.165 0.000 1.118 487 F CA -3.355 54.578 58.000 -0.111 0.000 0.915 487 F CB 0.824 39.844 39.000 0.033 0.000 1.161 487 F HN -0.355 nan 8.300 nan 0.000 0.445 488 P HA 0.089 nan 4.420 nan 0.000 0.282 488 P C -0.581 176.963 177.300 0.406 0.000 1.286 488 P CA -0.278 62.737 63.100 -0.142 0.000 0.777 488 P CB 0.926 32.065 31.700 -0.935 0.000 1.184 489 E N 0.122 120.489 120.200 0.278 0.000 2.392 489 E HA 0.042 4.392 4.350 0.000 0.000 0.259 489 E C -1.578 175.136 176.600 0.190 0.000 1.108 489 E CA -1.335 55.096 56.400 0.052 0.000 0.916 489 E CB -0.453 29.263 29.700 0.026 0.000 0.989 489 E HN 0.329 nan 8.360 nan 0.000 0.432 490 P HA -0.202 nan 4.420 nan 0.000 0.216 490 P C -0.599 176.791 177.300 0.149 0.000 1.157 490 P CA 1.523 64.700 63.100 0.128 0.000 0.880 490 P CB 0.251 31.980 31.700 0.049 0.000 0.791 491 E N -0.905 119.352 120.200 0.095 0.000 2.141 491 E HA 0.395 4.745 4.350 0.000 0.000 0.259 491 E C -0.629 175.982 176.600 0.018 0.000 0.883 491 E CA -0.673 55.714 56.400 -0.021 0.000 0.744 491 E CB 0.727 30.401 29.700 -0.044 0.000 1.150 491 E HN 0.095 nan 8.360 nan 0.000 0.420 492 F N -0.450 119.501 119.950 0.001 0.000 2.706 492 F HA 0.745 5.272 4.527 0.000 0.000 0.328 492 F C -0.602 175.209 175.800 0.018 0.000 1.123 492 F CA -1.032 56.975 58.000 0.013 0.000 0.978 492 F CB 1.241 40.241 39.000 0.001 0.000 1.404 492 F HN 0.110 nan 8.300 nan 0.000 0.497 493 T N -1.937 112.784 114.554 0.279 0.000 2.893 493 T HA 0.332 4.682 4.350 0.000 0.000 0.293 493 T C 0.127 175.070 174.700 0.405 0.000 1.027 493 T CA -0.630 61.607 62.100 0.227 0.000 0.988 493 T CB 1.961 70.930 68.868 0.169 0.000 1.043 493 T HN 0.823 nan 8.240 nan 0.000 0.461 494 Q N 1.291 121.293 119.800 0.336 0.000 2.045 494 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 494 Q C 2.576 178.538 176.000 -0.062 0.000 0.991 494 Q CA 2.275 58.197 55.803 0.198 0.000 0.851 494 Q CB -0.433 28.418 28.738 0.189 0.000 0.911 494 Q HN 0.967 nan 8.270 nan 0.000 0.418 495 S N 1.332 116.978 115.700 -0.089 0.000 2.369 495 S HA -0.271 4.199 4.470 0.000 0.000 0.225 495 S C 1.906 176.371 174.600 -0.224 0.000 1.043 495 S CA 1.592 59.605 58.200 -0.312 0.000 1.074 495 S CB -0.450 62.826 63.200 0.127 0.000 0.962 495 S HN 0.211 nan 8.310 nan 0.000 0.433 496 K N 0.176 120.560 120.400 -0.027 0.000 2.209 496 K HA -0.144 4.176 4.320 0.000 0.000 0.204 496 K C 1.970 178.524 176.600 -0.076 0.000 1.048 496 K CA 1.387 57.662 56.287 -0.020 0.000 0.940 496 K CB -0.532 32.021 32.500 0.088 0.000 0.729 496 K HN 0.636 nan 8.250 nan 0.000 0.451 497 Y N 1.151 121.330 120.300 -0.202 0.000 2.231 497 Y HA 0.055 4.605 4.550 0.000 0.000 0.294 497 Y C 1.788 177.389 175.900 -0.500 0.000 1.120 497 Y CA 0.932 58.866 58.100 -0.276 0.000 1.141 497 Y CB -0.364 37.938 38.460 -0.264 0.000 1.022 497 Y HN -0.073 nan 8.280 nan 0.000 0.523 498 L N 0.588 121.370 121.223 -0.735 0.000 2.651 498 L HA -0.222 4.118 4.340 0.000 0.000 0.236 498 L C 1.886 177.920 176.870 -1.393 0.000 1.173 498 L CA 0.830 55.023 54.840 -1.078 0.000 0.843 498 L CB -0.586 41.005 42.059 -0.780 0.000 0.964 498 L HN 0.391 nan 8.230 nan 0.000 0.454 499 M N -0.306 118.549 119.600 -1.241 0.000 2.562 499 M HA -0.078 4.402 4.480 0.000 0.000 0.257 499 M C 2.093 177.997 176.300 -0.660 0.000 1.099 499 M CA 1.020 55.695 55.300 -1.042 0.000 1.099 499 M CB -0.241 32.018 32.600 -0.568 0.000 1.427 499 M HN 0.350 nan 8.290 nan 0.000 0.489 500 I N -2.496 117.568 120.570 -0.843 0.000 2.800 500 I HA -0.246 3.924 4.170 0.000 0.000 0.266 500 I C 1.012 176.786 176.117 -0.572 0.000 1.249 500 I CA 1.543 62.381 61.300 -0.770 0.000 1.458 500 I CB -0.801 36.535 38.000 -1.107 0.000 1.093 500 I HN 0.313 nan 8.210 nan 0.000 0.466 501 Y N 0.695 120.680 120.300 -0.526 0.000 2.467 501 Y HA 0.202 4.752 4.550 0.000 0.000 0.250 501 Y C 2.372 178.185 175.900 -0.146 0.000 1.155 501 Y CA -0.566 57.334 58.100 -0.333 0.000 1.249 501 Y CB 0.238 38.541 38.460 -0.262 0.000 1.146 501 Y HN 0.095 nan 8.280 nan 0.000 0.524 502 K N 1.539 121.951 120.400 0.021 0.000 2.026 502 K HA -0.215 4.105 4.320 0.000 0.000 0.208 502 K C 1.527 178.146 176.600 0.031 0.000 1.048 502 K CA 2.183 58.540 56.287 0.117 0.000 0.929 502 K CB -0.177 32.415 32.500 0.153 0.000 0.713 502 K HN 0.357 nan 8.250 nan 0.000 0.439 503 D N 0.503 120.888 120.400 -0.025 0.000 2.315 503 D HA -0.263 4.377 4.640 0.000 0.000 0.211 503 D C 0.164 176.440 176.300 -0.040 0.000 0.977 503 D CA 1.182 55.157 54.000 -0.043 0.000 0.894 503 D CB -0.951 39.795 40.800 -0.091 0.000 0.910 503 D HN 0.408 nan 8.370 nan 0.000 0.490 504 N N -0.179 118.501 118.700 -0.034 0.000 2.696 504 N HA -0.262 4.478 4.740 0.000 0.000 0.256 504 N C -1.102 174.387 175.510 -0.035 0.000 1.031 504 N CA 0.846 53.870 53.050 -0.043 0.000 0.730 504 N CB -1.059 37.380 38.487 -0.080 0.000 0.894 504 N HN 0.417 nan 8.380 nan 0.000 0.544 505 E N 0.263 120.428 120.200 -0.058 0.000 2.344 505 E HA 0.341 4.691 4.350 0.000 0.000 0.270 505 E C -0.549 176.059 176.600 0.014 0.000 1.021 505 E CA 0.161 56.527 56.400 -0.057 0.000 0.887 505 E CB 0.665 30.242 29.700 -0.205 0.000 0.997 505 E HN 0.303 nan 8.360 nan 0.000 0.429 506 T N 4.657 119.245 114.554 0.057 0.000 2.887 506 T HA 0.674 5.024 4.350 0.000 0.000 0.288 506 T C -1.135 173.632 174.700 0.111 0.000 1.021 506 T CA -0.774 61.377 62.100 0.085 0.000 1.000 506 T CB 0.647 69.567 68.868 0.085 0.000 1.034 506 T HN 0.419 nan 8.240 nan 0.000 0.467 507 L N -0.386 120.907 121.223 0.115 0.000 2.540 507 L HA 0.786 5.126 4.340 0.000 0.000 0.256 507 L C -1.034 175.883 176.870 0.078 0.000 1.001 507 L CA -1.141 53.766 54.840 0.112 0.000 0.843 507 L CB 0.861 43.017 42.059 0.161 0.000 1.436 507 L HN 0.443 nan 8.230 nan 0.000 0.410 508 D N 0.880 121.314 120.400 0.057 0.000 2.390 508 D HA 0.199 4.839 4.640 0.000 0.000 0.249 508 D C 1.033 177.348 176.300 0.025 0.000 1.144 508 D CA 0.217 54.237 54.000 0.034 0.000 0.880 508 D CB 1.006 41.820 40.800 0.024 0.000 1.182 508 D HN 0.747 nan 8.370 nan 0.000 0.451 509 N N 4.110 122.817 118.700 0.011 0.000 2.109 509 N HA -0.222 4.518 4.740 0.000 0.000 0.188 509 N C 1.419 176.919 175.510 -0.016 0.000 1.034 509 N CA 0.769 53.815 53.050 -0.005 0.000 0.846 509 N CB -0.332 38.144 38.487 -0.017 0.000 1.010 509 N HN 0.281 nan 8.380 nan 0.000 0.425 510 K N 0.989 121.382 120.400 -0.013 0.000 2.107 510 K HA -0.152 4.168 4.320 0.000 0.000 0.211 510 K C 1.912 178.500 176.600 -0.019 0.000 1.049 510 K CA 2.446 58.723 56.287 -0.016 0.000 0.927 510 K CB -0.806 31.689 32.500 -0.009 0.000 0.714 510 K HN 0.608 nan 8.250 nan 0.000 0.452 511 T N -3.495 111.052 114.554 -0.013 0.000 3.022 511 T HA 0.274 4.624 4.350 0.000 0.000 0.250 511 T C 0.627 175.314 174.700 -0.021 0.000 1.060 511 T CA -0.364 61.727 62.100 -0.015 0.000 1.013 511 T CB 0.185 69.050 68.868 -0.005 0.000 0.982 511 T HN -0.034 nan 8.240 nan 0.000 0.508 512 S N 1.377 117.064 115.700 -0.021 0.000 2.672 512 S HA 0.600 5.070 4.470 0.000 0.000 0.276 512 S C -0.425 174.134 174.600 -0.069 0.000 1.207 512 S CA -0.807 57.373 58.200 -0.032 0.000 1.002 512 S CB 1.449 64.650 63.200 0.002 0.000 0.998 512 S HN 0.508 nan 8.310 nan 0.000 0.542 513 Q N 0.264 120.006 119.800 -0.097 0.000 2.451 513 Q HA 0.645 4.985 4.340 0.000 0.000 0.281 513 Q C -1.302 174.571 176.000 -0.212 0.000 1.099 513 Q CA -0.613 55.107 55.803 -0.138 0.000 0.806 513 Q CB 2.167 30.840 28.738 -0.109 0.000 1.419 513 Q HN 0.534 nan 8.270 nan 0.000 0.427 514 I N 0.754 121.168 120.570 -0.261 0.000 2.608 514 I HA 0.428 4.598 4.170 0.000 0.000 0.295 514 I C -0.850 175.118 176.117 -0.249 0.000 1.049 514 I CA -0.600 60.485 61.300 -0.358 0.000 1.063 514 I CB 2.233 39.949 38.000 -0.473 0.000 1.248 514 I HN 0.497 nan 8.210 nan 0.000 0.424 515 E N 4.611 124.709 120.200 -0.170 0.000 2.292 515 E HA 0.600 4.950 4.350 0.000 0.000 0.272 515 E C -1.529 175.063 176.600 -0.012 0.000 0.881 515 E CA -0.720 55.639 56.400 -0.068 0.000 0.754 515 E CB 3.411 33.189 29.700 0.131 0.000 1.201 515 E HN 0.198 nan 8.360 nan 0.000 0.425 516 V N 2.563 122.397 119.914 -0.133 0.000 2.715 516 V HA 0.449 4.569 4.120 0.000 0.000 0.310 516 V C -1.323 174.581 176.094 -0.317 0.000 1.054 516 V CA -0.795 61.431 62.300 -0.124 0.000 0.928 516 V CB 1.153 32.966 31.823 -0.017 0.000 1.007 516 V HN 0.578 nan 8.190 nan 0.000 0.437 517 Y N 3.890 123.833 120.300 -0.596 0.000 2.329 517 Y HA 0.713 5.263 4.550 0.000 0.000 0.328 517 Y C -0.203 175.483 175.900 -0.357 0.000 0.992 517 Y CA -0.625 57.161 58.100 -0.523 0.000 1.151 517 Y CB 1.503 39.491 38.460 -0.787 0.000 1.150 517 Y HN 0.396 nan 8.280 nan 0.000 0.450 518 L N 2.046 123.277 121.223 0.014 0.000 2.256 518 L HA 0.886 5.226 4.340 0.000 0.000 0.261 518 L C -0.352 176.663 176.870 0.242 0.000 1.022 518 L CA -1.208 53.741 54.840 0.182 0.000 0.828 518 L CB 2.544 44.736 42.059 0.223 0.000 1.374 518 L HN 0.589 nan 8.230 nan 0.000 0.436 519 T N -4.345 110.409 114.554 0.333 0.000 2.937 519 T HA 0.246 4.596 4.350 0.000 0.000 0.297 519 T C 0.274 175.056 174.700 0.137 0.000 0.991 519 T CA -0.583 61.635 62.100 0.196 0.000 0.990 519 T CB 1.568 70.514 68.868 0.131 0.000 0.991 519 T HN 0.521 nan 8.240 nan 0.000 0.440 520 T N 1.318 115.886 114.554 0.022 0.000 2.867 520 T HA 0.011 4.361 4.350 0.000 0.000 0.268 520 T C 1.204 175.858 174.700 -0.077 0.000 1.057 520 T CA 0.706 62.736 62.100 -0.117 0.000 1.136 520 T CB -0.326 68.482 68.868 -0.099 0.000 0.874 520 T HN 0.740 nan 8.240 nan 0.000 0.466 521 K N 0.000 120.386 120.400 -0.023 0.000 2.780 521 K HA 0.000 4.320 4.320 0.000 0.000 0.191 521 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 521 K CB 0.000 32.500 32.500 0.000 0.000 1.064 521 K HN 0.000 nan 8.250 nan 0.000 0.543