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 1j3i_1_C DATA FIRST_RESID 282 DATA SEQUENCE DDDEEEDDFV YFNFNKEKEE KNKNSIHPND FQIYNSLKYK YHPEYQYLNI DATA SEQUENCE IYDIMMNGNK QSDRTGVGVL SKFGYIMKFD LSQYFPLLTT KKLFLRGIIE DATA SEQUENCE ELLWFIRGET NGNTLLNKNV RIWEANGTRE FLDNRKLFHR EVNDLGPIYG DATA SEQUENCE FQWRHFGAEY TNMYDNYENK GVDQLKNIIN LIKNDPTSRR ILLCAWNVKD DATA SEQUENCE LDQMALPPCH ILCQFYVFDG KLSCIMYQRS CDLGLGVPFN IASYSIFTHM DATA SEQUENCE IAQVCNLQPA QFIHVLGNAH VYNNHIDSLK IQLNRIPYPF PTLKLNPDIK DATA SEQUENCE NIEDFTISDF TIQNYVHHEK ISMDMAA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 282 D C 0.000 176.294 176.300 -0.010 0.000 2.045 282 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 282 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 283 D N 3.867 124.259 120.400 -0.012 0.000 2.622 283 D HA 0.140 4.780 4.640 0.000 0.000 0.262 283 D C 0.407 176.695 176.300 -0.020 0.000 1.189 283 D CA -0.292 53.700 54.000 -0.013 0.000 0.985 283 D CB 0.819 41.613 40.800 -0.010 0.000 0.994 283 D HN 0.530 nan 8.370 nan 0.000 0.513 284 D N -0.165 120.222 120.400 -0.022 0.000 2.367 284 D HA -0.088 4.552 4.640 0.000 0.000 0.207 284 D C 0.982 177.260 176.300 -0.037 0.000 1.034 284 D CA 0.026 54.007 54.000 -0.031 0.000 0.861 284 D CB 0.311 41.093 40.800 -0.029 0.000 0.943 284 D HN 0.246 nan 8.370 nan 0.000 0.515 285 E N 1.035 121.218 120.200 -0.028 0.000 2.204 285 E HA -0.135 4.215 4.350 0.000 0.000 0.195 285 E C 1.643 178.215 176.600 -0.048 0.000 0.990 285 E CA 0.798 57.180 56.400 -0.030 0.000 0.821 285 E CB 0.086 29.779 29.700 -0.011 0.000 0.750 285 E HN 0.470 nan 8.360 nan 0.000 0.477 286 E N 0.864 121.042 120.200 -0.038 0.000 2.106 286 E HA -0.175 4.175 4.350 0.000 0.000 0.192 286 E C 1.829 178.400 176.600 -0.050 0.000 0.984 286 E CA 0.694 57.073 56.400 -0.034 0.000 0.806 286 E CB -0.020 29.676 29.700 -0.007 0.000 0.750 286 E HN 0.330 nan 8.360 nan 0.000 0.458 287 E N 1.007 121.170 120.200 -0.061 0.000 2.171 287 E HA -0.224 4.126 4.350 0.000 0.000 0.197 287 E C 1.388 177.926 176.600 -0.103 0.000 0.997 287 E CA 1.256 57.614 56.400 -0.071 0.000 0.810 287 E CB -0.095 29.557 29.700 -0.080 0.000 0.738 287 E HN 0.234 nan 8.360 nan 0.000 0.467 288 D N 0.460 120.739 120.400 -0.201 0.000 2.194 288 D HA -0.093 4.547 4.640 0.000 0.000 0.204 288 D C 1.450 177.238 176.300 -0.854 0.000 0.964 288 D CA 0.698 54.431 54.000 -0.446 0.000 0.846 288 D CB -0.092 40.489 40.800 -0.366 0.000 0.962 288 D HN 0.056 nan 8.370 nan 0.000 0.490 289 D N -0.348 119.748 120.400 -0.505 0.000 2.144 289 D HA -0.146 4.494 4.640 0.000 0.000 0.200 289 D C 1.759 177.816 176.300 -0.405 0.000 0.978 289 D CA 0.382 54.106 54.000 -0.459 0.000 0.833 289 D CB -0.353 40.285 40.800 -0.268 0.000 0.961 289 D HN 0.210 nan 8.370 nan 0.000 0.470 290 F N 1.496 121.271 119.950 -0.292 0.000 2.126 290 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 290 F C 2.170 177.928 175.800 -0.070 0.000 1.096 290 F CA 1.081 59.019 58.000 -0.104 0.000 1.255 290 F CB -0.174 38.792 39.000 -0.056 0.000 0.997 290 F HN -0.218 nan 8.300 nan 0.000 0.479 291 V N -0.363 119.527 119.914 -0.038 0.000 2.343 291 V HA -0.321 3.799 4.120 0.000 0.000 0.247 291 V C 2.171 178.269 176.094 0.006 0.000 1.051 291 V CA 1.914 64.188 62.300 -0.044 0.000 1.036 291 V CB -1.027 30.737 31.823 -0.099 0.000 0.654 291 V HN 0.354 nan 8.190 nan 0.000 0.451 292 Y N -1.114 119.151 120.300 -0.059 0.000 2.145 292 Y HA -0.138 4.412 4.550 -0.000 0.000 0.286 292 Y C 2.312 178.288 175.900 0.126 0.000 1.145 292 Y CA 0.668 58.733 58.100 -0.058 0.000 1.148 292 Y CB -1.234 37.091 38.460 -0.226 0.000 0.981 292 Y HN 0.201 nan 8.280 nan 0.000 0.507 293 F N 0.302 120.342 119.950 0.150 0.000 2.333 293 F HA -0.143 4.384 4.527 0.000 0.000 0.300 293 F C 1.492 177.369 175.800 0.127 0.000 1.083 293 F CA 0.737 58.812 58.000 0.126 0.000 1.395 293 F CB -0.795 38.188 39.000 -0.028 0.000 1.056 293 F HN 0.152 nan 8.300 nan 0.000 0.529 294 N N 0.246 119.047 118.700 0.169 0.000 2.313 294 N HA -0.034 4.706 4.740 0.000 0.000 0.207 294 N C 1.585 177.156 175.510 0.101 0.000 1.141 294 N CA 0.050 53.118 53.050 0.030 0.000 0.830 294 N CB -0.416 38.003 38.487 -0.112 0.000 1.008 294 N HN 0.316 nan 8.380 nan 0.000 0.481 295 F N 0.646 120.628 119.950 0.053 0.000 2.216 295 F HA 0.013 4.540 4.527 -0.000 0.000 0.300 295 F C 1.512 177.331 175.800 0.032 0.000 1.085 295 F CA 0.860 58.894 58.000 0.056 0.000 1.326 295 F CB -0.640 38.406 39.000 0.076 0.000 1.027 295 F HN -0.119 nan 8.300 nan 0.000 0.497 296 N N -0.012 118.044 118.700 -1.073 0.000 2.336 296 N HA -0.002 4.738 4.740 0.000 0.000 0.189 296 N C 0.081 175.375 175.510 -0.360 0.000 1.113 296 N CA 0.014 52.565 53.050 -0.830 0.000 0.858 296 N CB -0.051 37.822 38.487 -1.025 0.000 0.970 296 N HN -0.037 nan 8.380 nan 0.000 0.471 297 K N 1.396 121.654 120.400 -0.237 0.000 2.440 297 K HA -0.018 4.302 4.320 0.000 0.000 0.270 297 K C 0.188 176.731 176.600 -0.096 0.000 0.980 297 K CA 0.379 56.590 56.287 -0.125 0.000 0.953 297 K CB 0.276 32.736 32.500 -0.068 0.000 0.925 297 K HN 0.378 nan 8.250 nan 0.000 0.497 298 E N 1.375 121.535 120.200 -0.066 0.000 2.342 298 E HA 0.115 4.465 4.350 0.000 0.000 0.257 298 E C 0.264 176.851 176.600 -0.022 0.000 1.150 298 E CA -0.667 55.706 56.400 -0.046 0.000 0.926 298 E CB 0.632 30.306 29.700 -0.043 0.000 1.074 298 E HN 0.406 nan 8.360 nan 0.000 0.449 299 K N 0.189 120.578 120.400 -0.018 0.000 2.627 299 K HA 0.173 4.494 4.320 0.000 0.000 0.269 299 K C 0.575 177.173 176.600 -0.004 0.000 1.029 299 K CA -0.529 55.754 56.287 -0.006 0.000 1.026 299 K CB 0.460 32.956 32.500 -0.006 0.000 1.350 299 K HN 0.480 nan 8.250 nan 0.000 0.506 300 E N -0.381 119.820 120.200 0.000 0.000 2.478 300 E HA -0.086 4.264 4.350 0.000 0.000 0.194 300 E C 0.620 177.216 176.600 -0.008 0.000 1.045 300 E CA 0.229 56.629 56.400 0.000 0.000 0.868 300 E CB 0.354 30.058 29.700 0.006 0.000 0.885 300 E HN 0.612 nan 8.360 nan 0.000 0.505 301 E N 0.036 120.229 120.200 -0.011 0.000 2.451 301 E HA 0.024 4.374 4.350 0.000 0.000 0.194 301 E C 0.222 176.810 176.600 -0.020 0.000 1.027 301 E CA 0.038 56.428 56.400 -0.016 0.000 0.914 301 E CB 0.352 30.043 29.700 -0.015 0.000 1.054 301 E HN -0.120 nan 8.360 nan 0.000 0.461 302 K N -0.040 120.347 120.400 -0.020 0.000 2.533 302 K HA 0.170 4.490 4.320 0.000 0.000 0.202 302 K C -0.433 176.151 176.600 -0.026 0.000 1.096 302 K CA -0.179 56.093 56.287 -0.024 0.000 1.056 302 K CB -0.026 32.459 32.500 -0.025 0.000 0.890 302 K HN 0.137 nan 8.250 nan 0.000 0.552 303 N N 0.763 119.449 118.700 -0.024 0.000 2.317 303 N HA 0.046 4.786 4.740 0.000 0.000 0.245 303 N C 0.791 176.281 175.510 -0.032 0.000 1.294 303 N CA 0.095 53.129 53.050 -0.028 0.000 0.924 303 N CB 0.861 39.334 38.487 -0.023 0.000 1.186 303 N HN -0.110 nan 8.380 nan 0.000 0.495 304 K N 0.024 120.401 120.400 -0.039 0.000 2.225 304 K HA 0.149 4.469 4.320 0.000 0.000 0.204 304 K C 0.332 176.910 176.600 -0.036 0.000 1.047 304 K CA 0.175 56.441 56.287 -0.035 0.000 0.970 304 K CB 0.021 32.501 32.500 -0.033 0.000 0.939 304 K HN 0.521 nan 8.250 nan 0.000 0.472 305 N N 1.307 119.984 118.700 -0.039 0.000 2.431 305 N HA 0.036 4.776 4.740 0.000 0.000 0.289 305 N C -0.171 175.308 175.510 -0.052 0.000 1.277 305 N CA 0.000 53.029 53.050 -0.036 0.000 0.972 305 N CB 0.580 39.052 38.487 -0.025 0.000 1.143 305 N HN 0.001 nan 8.380 nan 0.000 0.578 306 S N 0.305 115.969 115.700 -0.059 0.000 2.835 306 S HA 0.430 4.901 4.470 0.000 0.000 0.286 306 S C -0.304 174.201 174.600 -0.158 0.000 1.194 306 S CA -0.716 57.409 58.200 -0.125 0.000 1.031 306 S CB -1.021 62.111 63.200 -0.114 0.000 1.216 306 S HN 0.289 nan 8.310 nan 0.000 0.502 307 I N 3.222 123.712 120.570 -0.133 0.000 2.354 307 I HA 0.367 4.537 4.170 0.000 0.000 0.292 307 I C -0.093 175.952 176.117 -0.119 0.000 0.989 307 I CA -0.696 60.572 61.300 -0.054 0.000 1.188 307 I CB 0.897 38.934 38.000 0.062 0.000 1.342 307 I HN 0.516 nan 8.210 nan 0.000 0.457 308 H N 6.598 125.642 119.070 -0.044 0.000 2.527 308 H HA 0.284 4.840 4.556 0.000 0.000 0.321 308 H C -1.745 173.567 175.328 -0.028 0.000 1.087 308 H CA -1.648 54.376 56.048 -0.039 0.000 1.337 308 H CB 0.423 30.147 29.762 -0.063 0.000 1.440 308 H HN 0.372 nan 8.280 nan 0.000 0.490 309 P HA -0.252 nan 4.420 nan 0.000 0.216 309 P C 0.978 178.329 177.300 0.085 0.000 1.167 309 P CA 1.391 64.555 63.100 0.107 0.000 0.914 309 P CB 0.277 32.025 31.700 0.081 0.000 0.793 310 N N -0.745 117.982 118.700 0.046 0.000 2.513 310 N HA -0.146 4.594 4.740 0.000 0.000 0.187 310 N C 1.150 176.622 175.510 -0.063 0.000 1.056 310 N CA 0.900 53.953 53.050 0.006 0.000 0.907 310 N CB -0.859 37.620 38.487 -0.013 0.000 0.954 310 N HN 0.206 nan 8.380 nan 0.000 0.445 311 D N -0.127 120.181 120.400 -0.153 0.000 2.158 311 D HA -0.146 4.494 4.640 0.000 0.000 0.197 311 D C 0.198 176.136 176.300 -0.603 0.000 0.995 311 D CA 1.137 54.858 54.000 -0.465 0.000 0.846 311 D CB -0.059 40.306 40.800 -0.724 0.000 0.941 311 D HN 0.299 nan 8.370 nan 0.000 0.456 312 F N -0.102 119.912 119.950 0.106 0.000 2.761 312 F HA 0.214 4.741 4.527 0.000 0.000 0.367 312 F C 1.552 177.432 175.800 0.132 0.000 1.386 312 F CA -0.578 57.500 58.000 0.129 0.000 1.177 312 F CB -0.199 38.912 39.000 0.185 0.000 1.092 312 F HN -0.149 nan 8.300 nan 0.000 0.517 313 Q N 0.043 119.954 119.800 0.185 0.000 2.050 313 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 313 Q C 1.749 177.809 176.000 0.100 0.000 0.980 313 Q CA 1.949 57.825 55.803 0.122 0.000 0.840 313 Q CB -0.191 28.583 28.738 0.060 0.000 0.898 313 Q HN 0.515 nan 8.270 nan 0.000 0.424 314 I N 0.101 120.732 120.570 0.103 0.000 2.142 314 I HA -0.271 3.899 4.170 0.000 0.000 0.240 314 I C 2.581 178.741 176.117 0.070 0.000 1.078 314 I CA 1.650 62.988 61.300 0.064 0.000 1.343 314 I CB -0.528 37.508 38.000 0.060 0.000 1.046 314 I HN 0.206 nan 8.210 nan 0.000 0.405 315 Y N 2.325 122.642 120.300 0.028 0.000 2.102 315 Y HA -0.315 4.234 4.550 -0.000 0.000 0.280 315 Y C 2.296 178.119 175.900 -0.129 0.000 1.178 315 Y CA 1.906 59.990 58.100 -0.027 0.000 1.146 315 Y CB -0.380 38.077 38.460 -0.005 0.000 0.968 315 Y HN 0.190 nan 8.280 nan 0.000 0.504 316 N N -0.202 118.509 118.700 0.019 0.000 2.515 316 N HA -0.085 4.656 4.740 0.000 0.000 0.185 316 N C 1.804 177.217 175.510 -0.161 0.000 1.109 316 N CA 1.027 54.001 53.050 -0.126 0.000 0.903 316 N CB -0.152 38.376 38.487 0.068 0.000 0.969 316 N HN 0.560 nan 8.380 nan 0.000 0.450 317 S N -0.093 115.529 115.700 -0.131 0.000 2.470 317 S HA 0.094 4.564 4.470 0.000 0.000 0.225 317 S C 0.944 175.421 174.600 -0.205 0.000 1.006 317 S CA -0.187 57.934 58.200 -0.131 0.000 0.934 317 S CB -0.158 62.996 63.200 -0.076 0.000 0.778 317 S HN 0.099 nan 8.310 nan 0.000 0.517 318 L N 1.893 122.949 121.223 -0.278 0.000 2.490 318 L HA 0.258 4.598 4.340 0.000 0.000 0.274 318 L C 1.579 178.203 176.870 -0.409 0.000 1.201 318 L CA -0.447 54.192 54.840 -0.334 0.000 0.869 318 L CB 0.513 42.322 42.059 -0.416 0.000 1.123 318 L HN 0.160 nan 8.230 nan 0.000 0.484 319 K N 2.836 122.978 120.400 -0.430 0.000 2.063 319 K HA 0.011 4.331 4.320 0.000 0.000 0.204 319 K C -0.369 175.739 176.600 -0.820 0.000 1.039 319 K CA 1.210 57.118 56.287 -0.632 0.000 0.957 319 K CB 0.131 32.206 32.500 -0.707 0.000 0.764 319 K HN 0.383 nan 8.250 nan 0.000 0.447 320 Y N 0.931 120.967 120.300 -0.439 0.000 2.328 320 Y HA 0.409 4.959 4.550 -0.000 0.000 0.333 320 Y C -0.749 174.695 175.900 -0.760 0.000 0.958 320 Y CA -0.884 56.784 58.100 -0.720 0.000 1.167 320 Y CB 1.941 39.924 38.460 -0.795 0.000 1.151 320 Y HN -0.149 nan 8.280 nan 0.000 0.470 321 K N 3.849 123.830 120.400 -0.699 0.000 2.655 321 K HA 0.225 4.545 4.320 0.000 0.000 0.213 321 K C -0.567 175.867 176.600 -0.276 0.000 1.126 321 K CA -0.238 55.579 56.287 -0.784 0.000 1.076 321 K CB 0.216 31.889 32.500 -1.379 0.000 1.644 321 K HN 0.644 nan 8.250 nan 0.000 0.523 322 Y N -0.595 119.706 120.300 0.002 0.000 2.523 322 Y HA -0.012 4.538 4.550 0.000 0.000 0.279 322 Y C 1.137 177.140 175.900 0.172 0.000 1.139 322 Y CA -0.307 57.841 58.100 0.080 0.000 1.296 322 Y CB -0.531 37.948 38.460 0.033 0.000 1.045 322 Y HN 0.419 nan 8.280 nan 0.000 0.538 323 H N 3.281 122.521 119.070 0.284 0.000 3.034 323 H HA -0.007 4.549 4.556 0.000 0.000 0.324 323 H C -1.808 173.622 175.328 0.170 0.000 1.015 323 H CA -1.450 54.685 56.048 0.144 0.000 1.429 323 H CB 1.427 31.235 29.762 0.078 0.000 1.429 323 H HN 0.044 nan 8.280 nan 0.000 0.585 324 P HA -0.152 nan 4.420 nan 0.000 0.220 324 P C 1.194 178.817 177.300 0.539 0.000 1.144 324 P CA 1.499 64.800 63.100 0.335 0.000 0.800 324 P CB 0.140 32.045 31.700 0.341 0.000 0.772 325 E N -1.282 119.248 120.200 0.550 0.000 2.265 325 E HA -0.215 4.136 4.350 0.000 0.000 0.196 325 E C 1.103 177.784 176.600 0.136 0.000 0.996 325 E CA 0.799 57.387 56.400 0.315 0.000 0.832 325 E CB -0.511 29.107 29.700 -0.136 0.000 0.756 325 E HN 0.261 nan 8.360 nan 0.000 0.491 326 Y N 0.858 121.301 120.300 0.239 0.000 2.574 326 Y HA -0.098 4.452 4.550 -0.000 0.000 0.294 326 Y C 2.068 178.067 175.900 0.165 0.000 1.142 326 Y CA 1.019 59.217 58.100 0.162 0.000 1.314 326 Y CB -0.026 38.488 38.460 0.089 0.000 0.991 326 Y HN 0.155 nan 8.280 nan 0.000 0.555 327 Q N -1.660 118.320 119.800 0.300 0.000 2.119 327 Q HA -0.225 4.115 4.340 0.000 0.000 0.201 327 Q C 1.700 177.805 176.000 0.175 0.000 0.972 327 Q CA 1.632 57.545 55.803 0.183 0.000 0.847 327 Q CB -0.287 28.491 28.738 0.066 0.000 0.903 327 Q HN 0.663 nan 8.270 nan 0.000 0.433 328 Y N 0.930 121.316 120.300 0.143 0.000 2.153 328 Y HA -0.122 4.428 4.550 -0.000 0.000 0.289 328 Y C 1.822 177.725 175.900 0.005 0.000 1.119 328 Y CA 1.104 59.249 58.100 0.074 0.000 1.116 328 Y CB -0.261 38.275 38.460 0.126 0.000 1.004 328 Y HN -0.055 nan 8.280 nan 0.000 0.501 329 L N 0.638 121.886 121.223 0.042 0.000 2.043 329 L HA -0.300 4.040 4.340 0.000 0.000 0.212 329 L C 2.050 178.897 176.870 -0.038 0.000 1.075 329 L CA 1.613 56.417 54.840 -0.060 0.000 0.752 329 L CB -0.777 41.326 42.059 0.072 0.000 0.891 329 L HN 0.308 nan 8.230 nan 0.000 0.432 330 N N 0.154 118.921 118.700 0.111 0.000 2.223 330 N HA -0.122 4.618 4.740 0.000 0.000 0.185 330 N C 1.851 177.342 175.510 -0.032 0.000 1.016 330 N CA 1.212 54.340 53.050 0.129 0.000 0.863 330 N CB -0.181 38.400 38.487 0.158 0.000 0.983 330 N HN 0.362 nan 8.380 nan 0.000 0.429 331 I N 0.502 120.944 120.570 -0.212 0.000 2.286 331 I HA -0.176 3.995 4.170 0.000 0.000 0.245 331 I C 1.754 177.636 176.117 -0.391 0.000 1.104 331 I CA 0.503 61.532 61.300 -0.451 0.000 1.397 331 I CB -0.053 37.536 38.000 -0.685 0.000 1.072 331 I HN 0.016 nan 8.210 nan 0.000 0.417 332 I N 0.368 120.694 120.570 -0.407 0.000 2.127 332 I HA -0.359 3.811 4.170 0.000 0.000 0.241 332 I C 2.605 178.576 176.117 -0.243 0.000 1.075 332 I CA 2.002 63.096 61.300 -0.343 0.000 1.334 332 I CB -1.434 36.340 38.000 -0.378 0.000 1.040 332 I HN 0.261 nan 8.210 nan 0.000 0.405 333 Y N 1.874 121.927 120.300 -0.413 0.000 2.128 333 Y HA -0.325 4.225 4.550 -0.000 0.000 0.284 333 Y C 2.438 178.173 175.900 -0.274 0.000 1.154 333 Y CA 2.340 60.137 58.100 -0.505 0.000 1.149 333 Y CB -0.481 37.589 38.460 -0.650 0.000 0.976 333 Y HN 0.287 nan 8.280 nan 0.000 0.505 334 D N -0.327 120.001 120.400 -0.119 0.000 2.178 334 D HA -0.182 4.458 4.640 0.000 0.000 0.201 334 D C 2.037 178.276 176.300 -0.102 0.000 0.980 334 D CA 1.676 55.620 54.000 -0.092 0.000 0.842 334 D CB -0.299 40.544 40.800 0.071 0.000 0.948 334 D HN 0.500 nan 8.370 nan 0.000 0.472 335 I N -0.357 120.150 120.570 -0.104 0.000 2.286 335 I HA -0.197 3.973 4.170 0.000 0.000 0.245 335 I C 2.392 178.456 176.117 -0.088 0.000 1.104 335 I CA 0.634 61.903 61.300 -0.052 0.000 1.397 335 I CB -0.174 37.794 38.000 -0.053 0.000 1.072 335 I HN 0.090 nan 8.210 nan 0.000 0.417 336 M N -0.472 119.043 119.600 -0.142 0.000 2.117 336 M HA -0.207 4.273 4.480 0.000 0.000 0.262 336 M C 2.278 178.493 176.300 -0.140 0.000 1.065 336 M CA 1.671 56.910 55.300 -0.103 0.000 1.114 336 M CB -0.153 32.417 32.600 -0.050 0.000 1.361 336 M HN 0.205 nan 8.290 nan 0.000 0.408 337 M N -0.552 118.872 119.600 -0.294 0.000 2.248 337 M HA -0.044 4.436 4.480 0.000 0.000 0.265 337 M C 1.016 177.228 176.300 -0.147 0.000 1.079 337 M CA 1.345 56.483 55.300 -0.271 0.000 1.150 337 M CB -0.831 31.466 32.600 -0.504 0.000 1.366 337 M HN 0.286 nan 8.290 nan 0.000 0.433 338 N N -0.069 118.560 118.700 -0.118 0.000 2.171 338 N HA 0.148 4.888 4.740 0.000 0.000 0.212 338 N C 0.827 176.320 175.510 -0.028 0.000 1.184 338 N CA 0.104 53.119 53.050 -0.057 0.000 0.888 338 N CB 0.960 39.425 38.487 -0.037 0.000 1.038 338 N HN 0.194 nan 8.380 nan 0.000 0.517 339 G N 1.020 109.804 108.800 -0.026 0.000 2.732 339 G HA2 0.009 3.969 3.960 0.000 0.000 0.244 339 G HA3 0.009 3.969 3.960 0.000 0.000 0.244 339 G C 0.104 174.999 174.900 -0.009 0.000 1.226 339 G CA -0.126 44.972 45.100 -0.002 0.000 0.860 339 G HN 0.110 nan 8.290 nan 0.000 0.583 340 N N 0.216 118.913 118.700 -0.005 0.000 2.421 340 N HA 0.215 4.955 4.740 0.000 0.000 0.285 340 N C -0.354 175.146 175.510 -0.017 0.000 1.027 340 N CA -0.359 52.681 53.050 -0.016 0.000 0.918 340 N CB 1.980 40.453 38.487 -0.023 0.000 1.152 340 N HN 0.388 nan 8.380 nan 0.000 0.485 341 K N 2.168 122.557 120.400 -0.019 0.000 2.339 341 K HA 0.203 4.523 4.320 0.000 0.000 0.286 341 K C -0.130 176.456 176.600 -0.023 0.000 1.050 341 K CA 0.047 56.324 56.287 -0.017 0.000 0.956 341 K CB 0.675 33.167 32.500 -0.014 0.000 0.990 341 K HN 0.440 nan 8.250 nan 0.000 0.475 342 Q N 0.814 120.598 119.800 -0.026 0.000 2.418 342 Q HA 0.226 4.566 4.340 0.000 0.000 0.282 342 Q C -0.912 175.071 176.000 -0.029 0.000 1.044 342 Q CA -0.833 54.949 55.803 -0.034 0.000 0.813 342 Q CB 2.246 30.955 28.738 -0.050 0.000 1.428 342 Q HN 0.749 nan 8.270 nan 0.000 0.402 343 S N 0.282 115.967 115.700 -0.025 0.000 2.707 343 S HA 0.689 5.159 4.470 0.000 0.000 0.276 343 S C -0.570 174.016 174.600 -0.023 0.000 1.179 343 S CA -0.474 57.718 58.200 -0.013 0.000 0.992 343 S CB 1.354 64.548 63.200 -0.010 0.000 1.030 343 S HN 0.709 nan 8.310 nan 0.000 0.554 344 D N -1.149 119.249 120.400 -0.004 0.000 2.665 344 D HA 0.214 4.854 4.640 0.000 0.000 0.287 344 D C 0.522 176.831 176.300 0.014 0.000 1.266 344 D CA -0.905 53.090 54.000 -0.009 0.000 0.830 344 D CB 1.078 41.864 40.800 -0.023 0.000 1.356 344 D HN 0.541 nan 8.370 nan 0.000 0.437 345 R N -0.595 119.915 120.500 0.017 0.000 2.185 345 R HA -0.167 4.174 4.340 0.000 0.000 0.247 345 R C 1.723 178.038 176.300 0.024 0.000 1.159 345 R CA 2.555 58.668 56.100 0.022 0.000 0.988 345 R CB -0.465 29.857 30.300 0.035 0.000 0.871 345 R HN 0.655 nan 8.270 nan 0.000 0.458 346 T N -4.537 110.041 114.554 0.040 0.000 3.067 346 T HA 0.170 4.520 4.350 0.000 0.000 0.257 346 T C 1.427 176.123 174.700 -0.007 0.000 1.105 346 T CA 0.683 62.786 62.100 0.005 0.000 1.104 346 T CB 0.456 69.295 68.868 -0.047 0.000 0.925 346 T HN 0.406 nan 8.240 nan 0.000 0.498 347 G N 0.371 109.178 108.800 0.012 0.000 2.179 347 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 347 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 347 G C 0.915 175.820 174.900 0.007 0.000 0.977 347 G CA 0.343 45.446 45.100 0.005 0.000 0.641 347 G HN 0.566 nan 8.290 nan 0.000 0.533 348 V N 0.528 120.451 119.914 0.014 0.000 2.591 348 V HA 0.459 4.579 4.120 0.000 0.000 0.249 348 V C 1.832 177.967 176.094 0.067 0.000 1.053 348 V CA 2.033 64.343 62.300 0.017 0.000 1.068 348 V CB -0.716 31.081 31.823 -0.042 0.000 0.689 348 V HN 2.204 nan 8.190 nan 0.000 0.462 349 G N 0.021 108.881 108.800 0.099 0.000 2.692 349 G HA2 0.161 4.121 3.960 0.000 0.000 0.686 349 G HA3 0.161 4.121 3.960 0.000 0.000 0.686 349 G C -0.819 174.135 174.900 0.091 0.000 1.243 349 G CA -0.238 44.902 45.100 0.067 0.000 0.782 349 G HN 1.312 nan 8.290 nan 0.000 0.625 350 V N -0.904 119.015 119.914 0.008 0.000 3.226 350 V HA 0.912 5.032 4.120 0.000 0.000 0.304 350 V C -0.277 175.801 176.094 -0.026 0.000 1.336 350 V CA -1.435 60.840 62.300 -0.042 0.000 1.066 350 V CB 1.965 33.665 31.823 -0.205 0.000 1.087 350 V HN 1.212 nan 8.190 nan 0.000 0.451 351 L N 2.548 123.761 121.223 -0.015 0.000 2.341 351 L HA 0.891 5.231 4.340 0.000 0.000 0.278 351 L C -0.021 176.860 176.870 0.017 0.000 1.005 351 L CA -0.145 54.694 54.840 -0.001 0.000 0.818 351 L CB 1.934 43.995 42.059 0.002 0.000 1.259 351 L HN 1.139 nan 8.230 nan 0.000 0.418 352 S N 2.640 118.356 115.700 0.028 0.000 2.618 352 S HA 0.765 5.235 4.470 0.000 0.000 0.277 352 S C -1.145 173.506 174.600 0.086 0.000 1.138 352 S CA -0.990 57.254 58.200 0.074 0.000 0.844 352 S CB 3.046 66.289 63.200 0.071 0.000 1.127 352 S HN 0.439 nan 8.310 nan 0.000 0.474 353 K N 0.037 120.529 120.400 0.154 0.000 2.495 353 K HA 0.584 4.904 4.320 0.000 0.000 0.268 353 K C -2.116 174.613 176.600 0.215 0.000 1.008 353 K CA -0.536 55.841 56.287 0.149 0.000 0.882 353 K CB 1.979 34.599 32.500 0.199 0.000 1.443 353 K HN 0.687 nan 8.250 nan 0.000 0.447 354 F N 0.197 120.069 119.950 -0.131 0.000 2.539 354 F HA 0.467 4.994 4.527 -0.000 0.000 0.328 354 F C -0.078 175.572 175.800 -0.250 0.000 1.148 354 F CA -0.329 57.593 58.000 -0.130 0.000 0.940 354 F CB 1.641 40.596 39.000 -0.075 0.000 1.194 354 F HN 0.673 nan 8.300 nan 0.000 0.438 355 G N 4.725 113.236 108.800 -0.481 0.000 2.897 355 G HA2 -0.136 3.824 3.960 0.000 0.000 0.436 355 G HA3 -0.136 3.824 3.960 0.000 0.000 0.436 355 G C -1.744 172.869 174.900 -0.479 0.000 1.079 355 G CA -0.717 44.086 45.100 -0.495 0.000 1.090 355 G HN 0.673 nan 8.290 nan 0.000 0.480 356 Y N 0.301 120.498 120.300 -0.172 0.000 2.605 356 Y HA 0.825 5.375 4.550 0.001 0.000 0.343 356 Y C 0.430 176.241 175.900 -0.149 0.000 1.036 356 Y CA -1.165 56.854 58.100 -0.134 0.000 1.065 356 Y CB 2.317 40.700 38.460 -0.128 0.000 1.288 356 Y HN 0.687 nan 8.280 nan 0.000 0.481 357 I N 2.457 123.070 120.570 0.071 0.000 2.607 357 I HA 0.538 4.708 4.170 0.000 0.000 0.290 357 I C -1.845 174.233 176.117 -0.064 0.000 1.129 357 I CA -0.636 60.647 61.300 -0.029 0.000 1.042 357 I CB 1.245 39.215 38.000 -0.050 0.000 1.242 357 I HN 0.634 nan 8.210 nan 0.000 0.421 358 M N 6.850 126.380 119.600 -0.117 0.000 2.535 358 M HA 0.541 5.021 4.480 0.000 0.000 0.314 358 M C -1.256 174.827 176.300 -0.362 0.000 1.153 358 M CA -0.760 54.401 55.300 -0.232 0.000 0.924 358 M CB 2.501 35.014 32.600 -0.146 0.000 1.710 358 M HN 0.380 nan 8.290 nan 0.000 0.451 359 K N 2.195 122.269 120.400 -0.544 0.000 2.507 359 K HA 0.604 4.924 4.320 0.000 0.000 0.251 359 K C -1.838 174.455 176.600 -0.512 0.000 0.943 359 K CA -0.384 55.661 56.287 -0.403 0.000 0.794 359 K CB 2.129 34.510 32.500 -0.199 0.000 1.188 359 K HN 0.400 nan 8.250 nan 0.000 0.428 360 F N 1.068 121.098 119.950 0.134 0.000 2.507 360 F HA 0.164 4.691 4.527 0.000 0.000 0.325 360 F C 0.342 176.197 175.800 0.092 0.000 1.116 360 F CA -1.025 57.121 58.000 0.244 0.000 0.930 360 F CB 1.385 40.556 39.000 0.287 0.000 1.146 360 F HN 0.396 nan 8.300 nan 0.000 0.447 361 D N 4.160 124.635 120.400 0.126 0.000 2.453 361 D HA 0.173 4.813 4.640 0.000 0.000 0.223 361 D C 0.994 177.026 176.300 -0.446 0.000 1.183 361 D CA 0.179 54.096 54.000 -0.138 0.000 0.933 361 D CB 0.556 41.303 40.800 -0.089 0.000 1.038 361 D HN 0.567 nan 8.370 nan 0.000 0.513 362 L N 2.378 123.507 121.223 -0.157 0.000 2.353 362 L HA -0.153 4.187 4.340 0.000 0.000 0.220 362 L C 2.328 179.140 176.870 -0.097 0.000 1.133 362 L CA 0.883 55.667 54.840 -0.094 0.000 0.798 362 L CB -0.430 41.656 42.059 0.046 0.000 0.922 362 L HN 0.346 nan 8.230 nan 0.000 0.445 363 S N -1.164 114.468 115.700 -0.114 0.000 2.461 363 S HA -0.105 4.365 4.470 0.000 0.000 0.228 363 S C 1.801 176.374 174.600 -0.045 0.000 1.005 363 S CA 0.384 58.552 58.200 -0.054 0.000 0.942 363 S CB 0.016 63.201 63.200 -0.026 0.000 0.776 363 S HN 0.421 nan 8.310 nan 0.000 0.514 364 Q N 0.090 119.795 119.800 -0.158 0.000 2.378 364 Q HA 0.308 4.648 4.340 0.000 0.000 0.216 364 Q C -0.410 175.647 176.000 0.096 0.000 0.892 364 Q CA 0.362 56.144 55.803 -0.036 0.000 0.931 364 Q CB 0.432 29.210 28.738 0.067 0.000 1.086 364 Q HN 0.916 nan 8.270 nan 0.000 0.528 365 Y N -3.911 116.502 120.300 0.187 0.000 2.774 365 Y HA 0.499 5.049 4.550 -0.000 0.000 0.346 365 Y C -1.742 174.235 175.900 0.128 0.000 1.222 365 Y CA -2.272 55.947 58.100 0.198 0.000 1.088 365 Y CB 0.140 38.774 38.460 0.290 0.000 1.354 365 Y HN -0.173 nan 8.280 nan 0.000 0.455 366 F N 5.149 125.180 119.950 0.134 0.000 2.361 366 F HA 0.629 5.156 4.527 0.000 0.000 0.364 366 F C -2.341 173.219 175.800 -0.400 0.000 1.117 366 F CA -3.317 54.633 58.000 -0.084 0.000 1.071 366 F CB 1.923 40.850 39.000 -0.122 0.000 1.188 366 F HN 0.306 nan 8.300 nan 0.000 0.464 367 P HA -0.009 nan 4.420 nan 0.000 0.235 367 P C -0.555 175.981 177.300 -1.274 0.000 1.720 367 P CA 0.104 62.200 63.100 -1.674 0.000 1.003 367 P CB -0.008 30.901 31.700 -1.318 0.000 1.968 368 L N 2.576 123.293 121.223 -0.844 0.000 2.261 368 L HA 0.191 4.531 4.340 0.000 0.000 0.289 368 L C 0.353 177.259 176.870 0.061 0.000 1.059 368 L CA -0.683 53.946 54.840 -0.352 0.000 0.816 368 L CB 0.080 42.011 42.059 -0.213 0.000 1.191 368 L HN 0.069 nan 8.230 nan 0.000 0.431 369 L N 4.488 125.698 121.223 -0.022 0.000 2.628 369 L HA -0.054 4.286 4.340 0.000 0.000 0.292 369 L C 1.357 178.397 176.870 0.284 0.000 1.250 369 L CA 0.864 55.769 54.840 0.108 0.000 0.892 369 L CB 0.049 41.996 42.059 -0.187 0.000 1.138 369 L HN 0.841 nan 8.230 nan 0.000 0.502 370 T N -4.151 110.567 114.554 0.274 0.000 3.001 370 T HA -0.031 4.319 4.350 0.000 0.000 0.251 370 T C 1.311 176.171 174.700 0.268 0.000 1.040 370 T CA 0.338 62.632 62.100 0.323 0.000 0.985 370 T CB -0.059 68.998 68.868 0.314 0.000 1.011 370 T HN 0.715 nan 8.240 nan 0.000 0.509 371 T N 0.496 115.105 114.554 0.091 0.000 3.215 371 T HA 0.258 4.608 4.350 0.000 0.000 0.254 371 T C 0.272 175.000 174.700 0.045 0.000 1.149 371 T CA -0.289 61.808 62.100 -0.005 0.000 1.042 371 T CB -0.704 68.064 68.868 -0.167 0.000 0.966 371 T HN 0.838 nan 8.240 nan 0.000 0.534 372 K N -0.666 119.799 120.400 0.108 0.000 2.625 372 K HA 0.392 4.712 4.320 0.000 0.000 0.284 372 K C -1.651 174.966 176.600 0.028 0.000 0.984 372 K CA -1.182 55.148 56.287 0.071 0.000 0.865 372 K CB 1.266 33.770 32.500 0.006 0.000 1.468 372 K HN -0.059 nan 8.250 nan 0.000 0.407 373 K N 2.650 123.011 120.400 -0.064 0.000 2.249 373 K HA 0.357 4.677 4.320 0.000 0.000 0.280 373 K C -1.159 175.294 176.600 -0.246 0.000 1.033 373 K CA -0.473 55.614 56.287 -0.333 0.000 0.946 373 K CB 0.520 32.718 32.500 -0.503 0.000 1.005 373 K HN 0.575 nan 8.250 nan 0.000 0.469 374 L N 4.708 125.777 121.223 -0.255 0.000 2.408 374 L HA 0.500 4.840 4.340 0.000 0.000 0.268 374 L C -1.124 175.586 176.870 -0.266 0.000 0.986 374 L CA -0.989 53.728 54.840 -0.205 0.000 0.820 374 L CB 1.433 43.323 42.059 -0.282 0.000 1.303 374 L HN 0.535 nan 8.230 nan 0.000 0.411 375 F N 2.450 122.466 119.950 0.111 0.000 2.480 375 F HA 0.467 4.994 4.527 0.000 0.000 0.329 375 F C 0.739 176.592 175.800 0.088 0.000 1.091 375 F CA -0.668 57.373 58.000 0.069 0.000 0.972 375 F CB 1.430 40.465 39.000 0.058 0.000 1.150 375 F HN 0.257 nan 8.300 nan 0.000 0.467 376 L N 1.704 123.024 121.223 0.162 0.000 2.693 376 L HA 0.264 4.604 4.340 0.000 0.000 0.235 376 L C 2.243 179.085 176.870 -0.046 0.000 1.127 376 L CA 0.060 54.929 54.840 0.048 0.000 0.914 376 L CB -0.083 41.946 42.059 -0.050 0.000 1.193 376 L HN 0.718 nan 8.230 nan 0.000 0.502 377 R N 1.232 121.724 120.500 -0.013 0.000 2.094 377 R HA -0.163 4.177 4.340 0.000 0.000 0.239 377 R C 2.188 178.400 176.300 -0.146 0.000 1.137 377 R CA 1.985 58.036 56.100 -0.082 0.000 0.943 377 R CB -0.351 29.921 30.300 -0.046 0.000 0.850 377 R HN 0.353 nan 8.270 nan 0.000 0.433 378 G N 1.560 110.271 108.800 -0.147 0.000 2.459 378 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 378 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 378 G C 1.449 176.195 174.900 -0.256 0.000 1.183 378 G CA 1.236 46.207 45.100 -0.215 0.000 0.776 378 G HN 0.540 nan 8.290 nan 0.000 0.552 379 I N -1.160 119.265 120.570 -0.242 0.000 2.454 379 I HA 0.007 4.177 4.170 0.000 0.000 0.254 379 I C 2.406 178.342 176.117 -0.302 0.000 1.156 379 I CA 1.064 62.211 61.300 -0.256 0.000 1.433 379 I CB -0.171 37.735 38.000 -0.156 0.000 1.082 379 I HN 0.162 nan 8.210 nan 0.000 0.432 380 I N 0.796 121.174 120.570 -0.319 0.000 2.233 380 I HA -0.130 4.040 4.170 0.000 0.000 0.243 380 I C 2.607 178.504 176.117 -0.367 0.000 1.093 380 I CA 1.008 62.037 61.300 -0.452 0.000 1.380 380 I CB -0.506 37.118 38.000 -0.626 0.000 1.067 380 I HN 0.220 nan 8.210 nan 0.000 0.413 381 E N 0.774 120.801 120.200 -0.287 0.000 2.118 381 E HA -0.297 4.053 4.350 0.000 0.000 0.195 381 E C 1.924 178.377 176.600 -0.244 0.000 0.992 381 E CA 1.337 57.606 56.400 -0.218 0.000 0.804 381 E CB -0.279 29.298 29.700 -0.204 0.000 0.741 381 E HN 0.549 nan 8.360 nan 0.000 0.458 382 E N 0.558 120.547 120.200 -0.352 0.000 2.058 382 E HA -0.206 4.144 4.350 0.000 0.000 0.194 382 E C 2.190 178.390 176.600 -0.666 0.000 0.997 382 E CA 0.786 56.896 56.400 -0.483 0.000 0.801 382 E CB -0.073 29.331 29.700 -0.494 0.000 0.746 382 E HN 0.074 nan 8.360 nan 0.000 0.450 383 L N 1.020 121.909 121.223 -0.558 0.000 2.046 383 L HA -0.148 4.192 4.340 0.000 0.000 0.208 383 L C 2.215 179.043 176.870 -0.071 0.000 1.077 383 L CA 1.513 56.123 54.840 -0.384 0.000 0.747 383 L CB -0.403 41.503 42.059 -0.254 0.000 0.896 383 L HN 0.259 nan 8.230 nan 0.000 0.432 384 L N -2.610 118.590 121.223 -0.038 0.000 2.141 384 L HA -0.209 4.131 4.340 0.000 0.000 0.209 384 L C 2.347 179.329 176.870 0.187 0.000 1.094 384 L CA 1.248 56.157 54.840 0.116 0.000 0.763 384 L CB -0.789 41.329 42.059 0.099 0.000 0.908 384 L HN 0.476 nan 8.230 nan 0.000 0.437 385 W N 0.718 121.948 121.300 -0.116 0.000 2.388 385 W HA -0.187 4.473 4.660 0.000 0.000 0.294 385 W C 2.203 178.746 176.519 0.040 0.000 1.212 385 W CA 1.147 58.444 57.345 -0.080 0.000 1.271 385 W CB -0.181 29.161 29.460 -0.197 0.000 1.126 385 W HN -0.031 nan 8.180 nan 0.000 0.535 386 F N 0.583 120.526 119.950 -0.011 0.000 2.084 386 F HA -0.147 4.380 4.527 0.000 0.000 0.296 386 F C 2.313 178.078 175.800 -0.058 0.000 1.111 386 F CA 1.205 59.019 58.000 -0.310 0.000 1.224 386 F CB -1.576 37.067 39.000 -0.595 0.000 0.991 386 F HN -0.167 nan 8.300 nan 0.000 0.471 387 I N -0.202 120.599 120.570 0.384 0.000 2.335 387 I HA -0.294 3.876 4.170 0.000 0.000 0.251 387 I C 2.227 178.497 176.117 0.256 0.000 1.129 387 I CA 1.280 62.824 61.300 0.407 0.000 1.402 387 I CB -0.405 37.838 38.000 0.405 0.000 1.069 387 I HN 0.065 nan 8.210 nan 0.000 0.424 388 R N 0.713 121.322 120.500 0.181 0.000 2.307 388 R HA 0.053 4.393 4.340 0.000 0.000 0.199 388 R C 1.404 177.762 176.300 0.097 0.000 1.000 388 R CA 0.679 56.861 56.100 0.136 0.000 1.023 388 R CB -0.050 30.326 30.300 0.127 0.000 0.908 388 R HN 0.520 nan 8.270 nan 0.000 0.473 389 G N 1.668 110.499 108.800 0.052 0.000 2.143 389 G HA2 -0.295 3.665 3.960 0.000 0.000 0.248 389 G HA3 -0.295 3.665 3.960 0.000 0.000 0.248 389 G C -0.223 174.643 174.900 -0.056 0.000 0.991 389 G CA 0.055 45.174 45.100 0.031 0.000 0.689 389 G HN 0.392 nan 8.290 nan 0.000 0.522 390 E N -0.237 119.792 120.200 -0.284 0.000 2.373 390 E HA 0.473 4.823 4.350 0.000 0.000 0.263 390 E C 1.279 177.423 176.600 -0.760 0.000 1.073 390 E CA 0.518 56.653 56.400 -0.442 0.000 0.894 390 E CB 0.567 29.955 29.700 -0.519 0.000 1.008 390 E HN 0.457 nan 8.360 nan 0.000 0.420 391 T N -1.878 112.441 114.554 -0.391 0.000 3.192 391 T HA 0.049 4.399 4.350 0.000 0.000 0.295 391 T C 0.062 174.735 174.700 -0.045 0.000 0.947 391 T CA -0.586 61.315 62.100 -0.333 0.000 0.916 391 T CB 0.050 68.842 68.868 -0.126 0.000 1.169 391 T HN 0.171 nan 8.240 nan 0.000 0.540 392 N N 1.763 120.513 118.700 0.083 0.000 2.437 392 N HA 0.350 5.090 4.740 0.000 0.000 0.243 392 N C 1.490 177.195 175.510 0.325 0.000 1.041 392 N CA 0.018 53.150 53.050 0.136 0.000 0.940 392 N CB 1.116 39.620 38.487 0.027 0.000 1.133 392 N HN 0.345 nan 8.380 nan 0.000 0.506 393 G N 3.404 112.323 108.800 0.198 0.000 2.462 393 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 393 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 393 G C 1.232 176.124 174.900 -0.014 0.000 1.121 393 G CA 0.525 45.669 45.100 0.072 0.000 0.758 393 G HN 0.661 nan 8.290 nan 0.000 0.559 394 N N 0.005 118.723 118.700 0.030 0.000 2.223 394 N HA -0.085 4.655 4.740 0.000 0.000 0.185 394 N C 2.197 177.706 175.510 -0.001 0.000 1.016 394 N CA 1.457 54.518 53.050 0.017 0.000 0.863 394 N CB -0.161 38.360 38.487 0.057 0.000 0.983 394 N HN 0.188 nan 8.380 nan 0.000 0.429 395 T N 1.117 115.692 114.554 0.035 0.000 2.720 395 T HA -0.098 4.252 4.350 0.000 0.000 0.268 395 T C 1.856 176.481 174.700 -0.125 0.000 1.037 395 T CA 0.877 62.993 62.100 0.027 0.000 1.144 395 T CB -0.228 68.750 68.868 0.185 0.000 0.864 395 T HN 0.173 nan 8.240 nan 0.000 0.444 396 L N 0.172 121.205 121.223 -0.317 0.000 2.044 396 L HA 0.029 4.369 4.340 0.000 0.000 0.205 396 L C 2.520 179.253 176.870 -0.230 0.000 1.075 396 L CA 0.959 55.555 54.840 -0.406 0.000 0.747 396 L CB -0.603 41.052 42.059 -0.673 0.000 0.903 396 L HN 0.242 nan 8.230 nan 0.000 0.435 397 L N 0.035 121.157 121.223 -0.168 0.000 2.043 397 L HA -0.252 4.088 4.340 0.000 0.000 0.212 397 L C 2.132 178.954 176.870 -0.082 0.000 1.075 397 L CA 1.112 55.888 54.840 -0.107 0.000 0.752 397 L CB -0.669 41.350 42.059 -0.067 0.000 0.891 397 L HN 0.379 nan 8.230 nan 0.000 0.432 398 N N 0.246 118.908 118.700 -0.064 0.000 2.520 398 N HA -0.126 4.614 4.740 0.000 0.000 0.185 398 N C 1.139 176.618 175.510 -0.052 0.000 1.068 398 N CA 1.048 54.074 53.050 -0.041 0.000 0.911 398 N CB -0.029 38.450 38.487 -0.015 0.000 0.961 398 N HN 0.406 nan 8.380 nan 0.000 0.446 399 K N 0.050 120.401 120.400 -0.081 0.000 2.399 399 K HA 0.125 4.445 4.320 0.000 0.000 0.204 399 K C -0.115 176.426 176.600 -0.098 0.000 1.023 399 K CA -0.210 56.027 56.287 -0.083 0.000 1.127 399 K CB 0.312 32.752 32.500 -0.101 0.000 0.856 399 K HN -0.073 nan 8.250 nan 0.000 0.514 400 N N 0.901 119.542 118.700 -0.099 0.000 2.758 400 N HA -0.157 4.583 4.740 0.000 0.000 0.248 400 N C -1.572 173.857 175.510 -0.136 0.000 1.076 400 N CA 0.371 53.358 53.050 -0.104 0.000 0.696 400 N CB -1.131 37.303 38.487 -0.089 0.000 0.979 400 N HN -0.059 nan 8.380 nan 0.000 0.550 401 V N 1.552 121.369 119.914 -0.162 0.000 2.334 401 V HA 0.338 4.458 4.120 0.000 0.000 0.281 401 V C 1.140 177.122 176.094 -0.188 0.000 1.016 401 V CA -0.504 61.677 62.300 -0.198 0.000 0.832 401 V CB 1.541 33.215 31.823 -0.248 0.000 0.999 401 V HN 0.253 nan 8.190 nan 0.000 0.439 402 R N 3.411 123.809 120.500 -0.169 0.000 2.466 402 R HA 0.355 4.695 4.340 0.000 0.000 0.279 402 R C 1.356 177.565 176.300 -0.153 0.000 0.976 402 R CA -0.090 55.925 56.100 -0.142 0.000 1.081 402 R CB 0.212 30.440 30.300 -0.121 0.000 1.215 402 R HN 0.645 nan 8.270 nan 0.000 0.546 403 I N -0.374 120.086 120.570 -0.184 0.000 2.248 403 I HA -0.268 3.902 4.170 0.000 0.000 0.248 403 I C 1.105 177.040 176.117 -0.303 0.000 1.107 403 I CA 1.819 62.971 61.300 -0.247 0.000 1.373 403 I CB -0.016 37.838 38.000 -0.243 0.000 1.055 403 I HN 0.308 nan 8.210 nan 0.000 0.418 404 W N 0.540 121.704 121.300 -0.226 0.000 3.239 404 W HA 0.144 4.803 4.660 -0.000 0.000 0.348 404 W C 2.128 178.537 176.519 -0.182 0.000 1.183 404 W CA -0.295 56.943 57.345 -0.178 0.000 1.819 404 W CB -0.130 29.234 29.460 -0.160 0.000 1.091 404 W HN 0.079 nan 8.180 nan 0.000 0.629 405 E N 1.196 121.383 120.200 -0.021 0.000 2.023 405 E HA -0.261 4.089 4.350 0.000 0.000 0.196 405 E C 2.347 178.894 176.600 -0.088 0.000 1.003 405 E CA 2.070 58.442 56.400 -0.046 0.000 0.809 405 E CB -0.128 29.532 29.700 -0.065 0.000 0.755 405 E HN 0.132 nan 8.360 nan 0.000 0.449 406 A N 1.088 123.821 122.820 -0.145 0.000 1.978 406 A HA -0.197 4.123 4.320 0.000 0.000 0.220 406 A C 1.714 179.039 177.584 -0.432 0.000 1.170 406 A CA 1.661 53.584 52.037 -0.191 0.000 0.636 406 A CB -0.542 18.355 19.000 -0.172 0.000 0.810 406 A HN 0.324 nan 8.150 nan 0.000 0.448 407 N N -0.313 118.045 118.700 -0.569 0.000 2.461 407 N HA 0.004 4.744 4.740 0.000 0.000 0.188 407 N C 1.207 176.484 175.510 -0.389 0.000 1.134 407 N CA 0.993 53.410 53.050 -1.054 0.000 0.878 407 N CB 0.089 38.206 38.487 -0.616 0.000 0.972 407 N HN 0.487 nan 8.380 nan 0.000 0.456 408 G N 0.344 109.077 108.800 -0.111 0.000 3.519 408 G HA2 0.002 3.962 3.960 0.000 0.000 0.269 408 G HA3 0.002 3.962 3.960 0.000 0.000 0.269 408 G C 0.482 175.424 174.900 0.070 0.000 1.028 408 G CA -0.156 44.969 45.100 0.041 0.000 0.809 408 G HN 0.260 nan 8.290 nan 0.000 0.521 409 T N -2.129 112.475 114.554 0.082 0.000 2.868 409 T HA 0.293 4.643 4.350 0.000 0.000 0.292 409 T C 1.506 176.280 174.700 0.124 0.000 1.028 409 T CA -0.399 61.759 62.100 0.097 0.000 1.059 409 T CB 2.159 71.085 68.868 0.096 0.000 0.991 409 T HN 0.054 nan 8.240 nan 0.000 0.531 410 R N 1.096 121.649 120.500 0.088 0.000 2.096 410 R HA -0.145 4.195 4.340 0.000 0.000 0.240 410 R C 2.029 178.376 176.300 0.077 0.000 1.139 410 R CA 2.092 58.238 56.100 0.077 0.000 0.952 410 R CB -0.978 29.360 30.300 0.063 0.000 0.854 410 R HN 0.846 nan 8.270 nan 0.000 0.436 411 E N -0.511 119.740 120.200 0.085 0.000 2.051 411 E HA -0.144 4.206 4.350 0.000 0.000 0.192 411 E C 1.716 178.353 176.600 0.062 0.000 0.991 411 E CA 1.583 58.025 56.400 0.069 0.000 0.799 411 E CB -0.516 29.227 29.700 0.071 0.000 0.748 411 E HN 0.369 nan 8.360 nan 0.000 0.449 412 F N 0.761 120.703 119.950 -0.014 0.000 2.102 412 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 412 F C 1.819 177.586 175.800 -0.055 0.000 1.105 412 F CA 1.270 59.255 58.000 -0.025 0.000 1.239 412 F CB -0.133 38.864 39.000 -0.006 0.000 0.991 412 F HN -0.050 nan 8.300 nan 0.000 0.474 413 L N -0.183 121.140 121.223 0.167 0.000 2.042 413 L HA -0.246 4.094 4.340 0.000 0.000 0.210 413 L C 2.103 178.847 176.870 -0.210 0.000 1.076 413 L CA 1.502 56.353 54.840 0.018 0.000 0.749 413 L CB -0.870 41.217 42.059 0.046 0.000 0.893 413 L HN 0.093 nan 8.230 nan 0.000 0.432 414 D N -0.125 120.166 120.400 -0.182 0.000 2.144 414 D HA -0.150 4.490 4.640 0.000 0.000 0.199 414 D C 1.942 178.018 176.300 -0.374 0.000 0.984 414 D CA 0.919 54.730 54.000 -0.315 0.000 0.834 414 D CB -0.311 40.495 40.800 0.010 0.000 0.955 414 D HN 0.238 nan 8.370 nan 0.000 0.465 415 N N 0.489 119.025 118.700 -0.273 0.000 2.381 415 N HA -0.077 4.663 4.740 0.000 0.000 0.182 415 N C 1.345 176.650 175.510 -0.342 0.000 1.025 415 N CA 0.438 53.321 53.050 -0.279 0.000 0.888 415 N CB 0.076 38.386 38.487 -0.296 0.000 0.965 415 N HN 0.109 nan 8.380 nan 0.000 0.438 416 R N 1.003 121.260 120.500 -0.406 0.000 2.317 416 R HA 0.101 4.441 4.340 0.000 0.000 0.208 416 R C 0.082 176.175 176.300 -0.345 0.000 0.914 416 R CA -0.011 55.889 56.100 -0.333 0.000 1.060 416 R CB 0.211 30.347 30.300 -0.273 0.000 1.015 416 R HN -0.011 nan 8.270 nan 0.000 0.498 417 K N -0.235 119.834 120.400 -0.551 0.000 3.291 417 K HA -0.153 4.167 4.320 0.000 0.000 0.290 417 K C -0.144 175.992 176.600 -0.774 0.000 1.235 417 K CA 0.587 56.378 56.287 -0.828 0.000 0.848 417 K CB -2.237 30.085 32.500 -0.295 0.000 1.295 417 K HN 0.246 nan 8.250 nan 0.000 0.497 418 L N 1.105 121.951 121.223 -0.628 0.000 2.865 418 L HA 0.236 4.576 4.340 0.000 0.000 0.233 418 L C 1.290 177.979 176.870 -0.302 0.000 1.320 418 L CA -0.523 54.125 54.840 -0.320 0.000 1.225 418 L CB -0.477 41.482 42.059 -0.167 0.000 1.542 418 L HN -0.052 nan 8.230 nan 0.000 0.432 419 F N -0.954 118.925 119.950 -0.119 0.000 2.202 419 F HA -0.182 4.345 4.527 0.000 0.000 0.301 419 F C 2.176 177.747 175.800 -0.383 0.000 1.082 419 F CA 1.064 58.905 58.000 -0.265 0.000 1.313 419 F CB -0.468 38.306 39.000 -0.378 0.000 1.024 419 F HN 0.423 nan 8.300 nan 0.000 0.495 420 H N -0.327 118.847 119.070 0.174 0.000 2.537 420 H HA 0.262 4.818 4.556 0.000 0.000 0.295 420 H C 0.253 175.631 175.328 0.084 0.000 1.054 420 H CA -0.079 56.040 56.048 0.118 0.000 1.156 420 H CB -0.122 29.701 29.762 0.103 0.000 1.468 420 H HN 0.025 nan 8.280 nan 0.000 0.551 421 R N 1.882 122.445 120.500 0.106 0.000 2.393 421 R HA 0.132 4.472 4.340 0.000 0.000 0.310 421 R C -0.179 176.172 176.300 0.085 0.000 0.968 421 R CA -0.535 55.621 56.100 0.093 0.000 0.867 421 R CB 0.837 31.165 30.300 0.048 0.000 1.124 421 R HN 0.215 nan 8.270 nan 0.000 0.450 422 E N 2.983 123.242 120.200 0.099 0.000 2.398 422 E HA 0.073 4.423 4.350 0.000 0.000 0.263 422 E C -0.618 176.030 176.600 0.079 0.000 1.046 422 E CA -0.485 55.973 56.400 0.097 0.000 0.908 422 E CB 0.815 30.590 29.700 0.124 0.000 0.963 422 E HN 0.405 nan 8.360 nan 0.000 0.431 423 V N 4.994 124.954 119.914 0.077 0.000 2.720 423 V HA -0.148 3.972 4.120 0.000 0.000 0.307 423 V C 0.725 176.857 176.094 0.064 0.000 1.071 423 V CA 1.639 63.981 62.300 0.070 0.000 1.199 423 V CB -0.220 31.642 31.823 0.065 0.000 0.900 423 V HN 1.098 nan 8.190 nan 0.000 0.494 424 N N 0.914 119.651 118.700 0.062 0.000 2.909 424 N HA -0.174 4.566 4.740 0.000 0.000 0.242 424 N C 0.063 175.601 175.510 0.046 0.000 0.975 424 N CA 0.917 54.001 53.050 0.057 0.000 0.921 424 N CB -0.516 37.999 38.487 0.047 0.000 1.112 424 N HN 0.846 nan 8.380 nan 0.000 0.581 425 D N 1.272 121.696 120.400 0.039 0.000 2.479 425 D HA 0.190 4.830 4.640 0.000 0.000 0.218 425 D C 0.999 177.304 176.300 0.009 0.000 1.131 425 D CA -0.292 53.722 54.000 0.023 0.000 0.916 425 D CB 0.377 41.205 40.800 0.047 0.000 1.022 425 D HN 0.260 nan 8.370 nan 0.000 0.515 426 L N 2.751 123.965 121.223 -0.015 0.000 2.549 426 L HA 0.094 4.434 4.340 0.000 0.000 0.230 426 L C 1.606 178.336 176.870 -0.233 0.000 1.162 426 L CA 0.557 55.361 54.840 -0.059 0.000 0.834 426 L CB -0.839 41.177 42.059 -0.071 0.000 0.947 426 L HN 0.602 nan 8.230 nan 0.000 0.452 427 G N 0.335 108.889 108.800 -0.410 0.000 2.725 427 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 427 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 427 G C -2.507 171.628 174.900 -1.276 0.000 1.357 427 G CA -0.387 44.124 45.100 -0.981 0.000 0.866 427 G HN 0.055 nan 8.290 nan 0.000 0.548 428 P HA 0.266 nan 4.420 nan 0.000 0.231 428 P C 0.863 177.895 177.300 -0.447 0.000 1.756 428 P CA 0.071 62.574 63.100 -0.996 0.000 0.990 428 P CB -0.986 30.163 31.700 -0.919 0.000 1.973 429 I N -3.144 117.174 120.570 -0.420 0.000 3.562 429 I HA 0.169 4.339 4.170 0.000 0.000 0.285 429 I C 1.590 177.461 176.117 -0.410 0.000 1.211 429 I CA -0.921 60.139 61.300 -0.401 0.000 0.887 429 I CB -0.386 37.391 38.000 -0.372 0.000 1.581 429 I HN -0.108 nan 8.210 nan 0.000 0.735 430 Y N 1.608 121.616 120.300 -0.486 0.000 2.012 430 Y HA -0.336 4.214 4.550 -0.000 0.000 0.243 430 Y C 2.689 177.986 175.900 -1.005 0.000 1.237 430 Y CA 2.628 60.170 58.100 -0.929 0.000 1.057 430 Y CB -1.775 35.646 38.460 -1.733 0.000 0.866 430 Y HN 0.781 nan 8.280 nan 0.000 0.511 431 G N -1.154 107.214 108.800 -0.721 0.000 2.513 431 G HA2 -0.355 3.605 3.960 0.000 0.000 0.219 431 G HA3 -0.355 3.605 3.960 0.000 0.000 0.219 431 G C 1.622 176.428 174.900 -0.156 0.000 1.160 431 G CA 1.218 46.058 45.100 -0.434 0.000 0.767 431 G HN 0.433 nan 8.290 nan 0.000 0.571 432 F N 1.214 121.009 119.950 -0.257 0.000 2.134 432 F HA -0.081 4.446 4.527 0.000 0.000 0.299 432 F C 2.939 178.721 175.800 -0.030 0.000 1.097 432 F CA 1.931 59.864 58.000 -0.113 0.000 1.264 432 F CB 0.017 38.894 39.000 -0.205 0.000 1.001 432 F HN 0.097 nan 8.300 nan 0.000 0.479 433 Q N -0.950 118.848 119.800 -0.005 0.000 2.172 433 Q HA -0.182 4.158 4.340 0.000 0.000 0.200 433 Q C 2.089 178.260 176.000 0.285 0.000 0.964 433 Q CA 1.219 57.073 55.803 0.084 0.000 0.855 433 Q CB -0.873 27.935 28.738 0.116 0.000 0.918 433 Q HN 0.519 nan 8.270 nan 0.000 0.444 434 W N 1.281 122.577 121.300 -0.005 0.000 2.388 434 W HA -0.069 4.591 4.660 0.000 0.000 0.294 434 W C 1.881 178.350 176.519 -0.083 0.000 1.212 434 W CA 0.733 58.086 57.345 0.014 0.000 1.271 434 W CB -0.058 29.417 29.460 0.024 0.000 1.126 434 W HN 0.131 nan 8.180 nan 0.000 0.535 435 R N -1.639 118.850 120.500 -0.018 0.000 2.307 435 R HA 0.103 4.443 4.340 0.000 0.000 0.200 435 R C 0.275 176.077 176.300 -0.830 0.000 0.893 435 R CA 0.665 56.533 56.100 -0.387 0.000 1.042 435 R CB -0.476 29.524 30.300 -0.500 0.000 1.059 435 R HN 0.283 nan 8.270 nan 0.000 0.530 436 H N -0.890 117.996 119.070 -0.307 0.000 2.907 436 H HA 0.152 4.708 4.556 0.000 0.000 0.233 436 H C -0.645 174.462 175.328 -0.369 0.000 1.285 436 H CA -0.970 54.805 56.048 -0.455 0.000 0.981 436 H CB -0.243 28.948 29.762 -0.952 0.000 2.255 436 H HN -0.078 nan 8.280 nan 0.000 0.601 437 F N 2.273 122.112 119.950 -0.185 0.000 2.612 437 F HA 0.242 4.769 4.527 0.000 0.000 0.389 437 F C 1.509 177.309 175.800 0.000 0.000 1.055 437 F CA 2.136 60.104 58.000 -0.052 0.000 1.232 437 F CB 0.405 39.415 39.000 0.015 0.000 1.044 437 F HN 0.574 nan 8.300 nan 0.000 0.560 438 G N 3.258 112.164 108.800 0.178 0.000 2.258 438 G HA2 -0.147 3.813 3.960 0.000 0.000 0.233 438 G HA3 -0.147 3.813 3.960 0.000 0.000 0.233 438 G C 0.376 175.375 174.900 0.164 0.000 1.006 438 G CA 0.003 45.241 45.100 0.230 0.000 0.620 438 G HN 1.329 nan 8.290 nan 0.000 0.511 439 A N 0.135 123.054 122.820 0.165 0.000 2.406 439 A HA 0.586 4.907 4.320 0.000 0.000 0.243 439 A C 0.373 178.131 177.584 0.290 0.000 1.082 439 A CA 0.559 52.725 52.037 0.215 0.000 0.786 439 A CB 0.274 19.389 19.000 0.192 0.000 1.029 439 A HN 0.406 nan 8.150 nan 0.000 0.495 440 E N -0.032 120.312 120.200 0.241 0.000 2.259 440 E HA 0.328 4.678 4.350 0.000 0.000 0.281 440 E C -1.080 175.650 176.600 0.217 0.000 1.037 440 E CA 0.231 56.742 56.400 0.185 0.000 0.854 440 E CB 0.354 30.130 29.700 0.127 0.000 1.051 440 E HN 0.440 nan 8.360 nan 0.000 0.409 441 Y N 2.911 123.172 120.300 -0.064 0.000 2.319 441 Y HA 0.167 4.717 4.550 0.000 0.000 0.328 441 Y C 1.266 177.145 175.900 -0.034 0.000 1.133 441 Y CA 0.511 58.462 58.100 -0.248 0.000 1.265 441 Y CB 0.815 38.904 38.460 -0.619 0.000 1.218 441 Y HN 0.660 nan 8.280 nan 0.000 0.508 442 T N 0.913 115.213 114.554 -0.423 0.000 3.478 442 T HA 0.299 4.649 4.350 0.000 0.000 0.223 442 T C -0.306 174.212 174.700 -0.302 0.000 0.958 442 T CA 0.374 62.344 62.100 -0.218 0.000 1.324 442 T CB -0.096 68.678 68.868 -0.157 0.000 1.262 442 T HN 0.670 nan 8.240 nan 0.000 0.379 443 N N 0.226 118.664 118.700 -0.437 0.000 2.610 443 N HA 0.357 5.097 4.740 0.000 0.000 0.264 443 N C 0.740 176.085 175.510 -0.275 0.000 1.348 443 N CA -0.736 52.186 53.050 -0.215 0.000 0.819 443 N CB 1.029 39.511 38.487 -0.007 0.000 1.521 443 N HN 0.439 nan 8.380 nan 0.000 0.497 444 M N -1.822 117.716 119.600 -0.102 0.000 2.530 444 M HA 0.001 4.481 4.480 0.000 0.000 0.261 444 M C -0.144 176.027 176.300 -0.215 0.000 1.067 444 M CA 1.319 56.545 55.300 -0.122 0.000 1.071 444 M CB -0.550 31.918 32.600 -0.219 0.000 1.405 444 M HN 0.549 nan 8.290 nan 0.000 0.478 445 Y N 0.391 120.674 120.300 -0.028 0.000 2.462 445 Y HA 0.284 4.835 4.550 0.000 0.000 0.261 445 Y C 0.840 176.649 175.900 -0.152 0.000 1.146 445 Y CA -0.752 57.318 58.100 -0.051 0.000 1.283 445 Y CB -0.324 38.111 38.460 -0.041 0.000 1.090 445 Y HN 0.236 nan 8.280 nan 0.000 0.526 446 D N 0.859 121.153 120.400 -0.177 0.000 2.378 446 D HA -0.089 4.551 4.640 0.000 0.000 0.238 446 D C -0.158 175.816 176.300 -0.543 0.000 1.180 446 D CA 0.237 53.965 54.000 -0.453 0.000 0.895 446 D CB 0.456 40.764 40.800 -0.819 0.000 1.192 446 D HN 0.022 nan 8.370 nan 0.000 0.438 447 N N 2.229 120.654 118.700 -0.457 0.000 2.439 447 N HA 0.004 4.744 4.740 0.000 0.000 0.249 447 N C -0.703 174.560 175.510 -0.411 0.000 1.003 447 N CA -0.089 52.789 53.050 -0.286 0.000 0.942 447 N CB 0.119 38.520 38.487 -0.144 0.000 1.115 447 N HN 0.316 nan 8.380 nan 0.000 0.505 448 Y N 0.961 121.169 120.300 -0.153 0.000 2.524 448 Y HA 0.248 4.798 4.550 0.000 0.000 0.266 448 Y C 0.540 176.334 175.900 -0.177 0.000 1.180 448 Y CA -0.443 57.471 58.100 -0.309 0.000 1.244 448 Y CB -0.064 37.912 38.460 -0.806 0.000 1.125 448 Y HN 0.416 nan 8.280 nan 0.000 0.524 449 E N 1.370 121.628 120.200 0.097 0.000 2.765 449 E HA -0.182 4.168 4.350 0.000 0.000 0.256 449 E C 0.120 176.815 176.600 0.158 0.000 0.935 449 E CA 0.533 57.035 56.400 0.169 0.000 0.954 449 E CB -0.005 29.753 29.700 0.095 0.000 0.908 449 E HN 0.415 nan 8.360 nan 0.000 0.500 450 N N 1.760 120.575 118.700 0.191 0.000 2.708 450 N HA -0.209 4.531 4.740 0.000 0.000 0.251 450 N C -1.252 174.349 175.510 0.152 0.000 1.123 450 N CA 1.244 54.379 53.050 0.141 0.000 0.739 450 N CB -0.530 38.010 38.487 0.089 0.000 1.113 450 N HN 0.357 nan 8.380 nan 0.000 0.561 451 K N 0.318 120.855 120.400 0.228 0.000 2.221 451 K HA 0.630 4.950 4.320 0.000 0.000 0.258 451 K C 0.755 177.490 176.600 0.225 0.000 0.944 451 K CA -0.069 56.335 56.287 0.194 0.000 0.823 451 K CB 1.646 34.259 32.500 0.189 0.000 1.113 451 K HN 0.268 nan 8.250 nan 0.000 0.431 452 G N 0.395 109.286 108.800 0.151 0.000 2.829 452 G HA2 -0.223 3.737 3.960 0.000 0.000 0.628 452 G HA3 -0.223 3.737 3.960 0.000 0.000 0.628 452 G C -0.764 174.191 174.900 0.091 0.000 1.412 452 G CA -0.978 44.199 45.100 0.128 0.000 0.864 452 G HN 0.369 nan 8.290 nan 0.000 0.544 453 V N 1.050 121.019 119.914 0.092 0.000 2.461 453 V HA 0.370 4.490 4.120 0.000 0.000 0.275 453 V C 0.434 176.521 176.094 -0.011 0.000 1.047 453 V CA 0.136 62.459 62.300 0.038 0.000 0.955 453 V CB 1.674 33.507 31.823 0.016 0.000 0.988 453 V HN 0.766 nan 8.190 nan 0.000 0.471 454 D N 4.145 124.519 120.400 -0.042 0.000 2.517 454 D HA 0.144 4.784 4.640 0.000 0.000 0.220 454 D C 1.233 177.514 176.300 -0.032 0.000 1.158 454 D CA 0.065 54.019 54.000 -0.078 0.000 0.992 454 D CB 0.829 41.582 40.800 -0.078 0.000 1.058 454 D HN 0.615 nan 8.370 nan 0.000 0.516 455 Q N 1.352 121.149 119.800 -0.006 0.000 2.096 455 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 455 Q C 1.759 177.742 176.000 -0.027 0.000 0.982 455 Q CA 0.888 56.686 55.803 -0.009 0.000 0.850 455 Q CB 0.129 28.880 28.738 0.022 0.000 0.901 455 Q HN 0.407 nan 8.270 nan 0.000 0.422 456 L N 1.449 122.663 121.223 -0.015 0.000 1.989 456 L HA -0.221 4.119 4.340 0.000 0.000 0.211 456 L C 2.255 179.107 176.870 -0.031 0.000 1.071 456 L CA 2.019 56.843 54.840 -0.027 0.000 0.749 456 L CB -0.516 41.582 42.059 0.064 0.000 0.890 456 L HN -0.017 nan 8.230 nan 0.000 0.431 457 K N -0.211 120.180 120.400 -0.015 0.000 2.063 457 K HA -0.189 4.131 4.320 0.000 0.000 0.208 457 K C 1.921 178.499 176.600 -0.037 0.000 1.048 457 K CA 1.784 58.058 56.287 -0.021 0.000 0.928 457 K CB -0.275 32.217 32.500 -0.014 0.000 0.713 457 K HN 0.401 nan 8.250 nan 0.000 0.442 458 N N 0.558 119.236 118.700 -0.036 0.000 2.120 458 N HA -0.154 4.586 4.740 0.000 0.000 0.188 458 N C 1.787 177.267 175.510 -0.050 0.000 1.024 458 N CA 1.704 54.732 53.050 -0.037 0.000 0.852 458 N CB -0.399 38.069 38.487 -0.031 0.000 1.003 458 N HN 0.488 nan 8.380 nan 0.000 0.424 459 I N -1.330 119.202 120.570 -0.063 0.000 2.315 459 I HA -0.055 4.115 4.170 0.000 0.000 0.248 459 I C 1.954 177.978 176.117 -0.154 0.000 1.117 459 I CA 1.199 62.444 61.300 -0.091 0.000 1.404 459 I CB -0.472 37.478 38.000 -0.084 0.000 1.071 459 I HN -0.063 nan 8.210 nan 0.000 0.419 460 I N 1.506 121.983 120.570 -0.156 0.000 2.286 460 I HA -0.236 3.934 4.170 0.000 0.000 0.248 460 I C 2.189 178.239 176.117 -0.111 0.000 1.115 460 I CA 1.245 62.447 61.300 -0.162 0.000 1.392 460 I CB -0.632 37.294 38.000 -0.123 0.000 1.065 460 I HN 0.333 nan 8.210 nan 0.000 0.418 461 N N 0.677 119.330 118.700 -0.078 0.000 2.142 461 N HA -0.106 4.634 4.740 0.000 0.000 0.186 461 N C 1.930 177.406 175.510 -0.057 0.000 1.023 461 N CA 1.252 54.267 53.050 -0.058 0.000 0.852 461 N CB -0.296 38.167 38.487 -0.041 0.000 0.998 461 N HN 0.326 nan 8.380 nan 0.000 0.424 462 L N 0.497 121.686 121.223 -0.057 0.000 2.093 462 L HA -0.037 4.303 4.340 0.000 0.000 0.208 462 L C 2.112 178.949 176.870 -0.055 0.000 1.085 462 L CA 0.719 55.532 54.840 -0.044 0.000 0.755 462 L CB -0.282 41.761 42.059 -0.027 0.000 0.904 462 L HN 0.096 nan 8.230 nan 0.000 0.435 463 I N -0.291 120.226 120.570 -0.087 0.000 2.315 463 I HA -0.267 3.903 4.170 0.000 0.000 0.248 463 I C 2.464 178.529 176.117 -0.086 0.000 1.117 463 I CA 1.323 62.564 61.300 -0.099 0.000 1.404 463 I CB -0.125 37.773 38.000 -0.171 0.000 1.071 463 I HN 0.196 nan 8.210 nan 0.000 0.419 464 K N 0.438 120.789 120.400 -0.083 0.000 2.076 464 K HA -0.034 4.286 4.320 0.000 0.000 0.204 464 K C 1.424 177.990 176.600 -0.056 0.000 1.051 464 K CA 1.114 57.360 56.287 -0.069 0.000 0.949 464 K CB 0.019 32.481 32.500 -0.064 0.000 0.726 464 K HN 0.306 nan 8.250 nan 0.000 0.443 465 N N 0.093 118.764 118.700 -0.049 0.000 2.250 465 N HA -0.043 4.697 4.740 0.000 0.000 0.190 465 N C -0.335 175.154 175.510 -0.034 0.000 1.116 465 N CA 0.552 53.579 53.050 -0.039 0.000 0.881 465 N CB 0.860 39.327 38.487 -0.033 0.000 1.006 465 N HN 0.058 nan 8.380 nan 0.000 0.491 466 D N 0.441 120.820 120.400 -0.034 0.000 3.060 466 D HA 0.154 4.794 4.640 0.000 0.000 0.326 466 D C -1.790 174.494 176.300 -0.028 0.000 1.253 466 D CA -1.505 52.480 54.000 -0.025 0.000 0.737 466 D CB 0.806 41.596 40.800 -0.017 0.000 1.260 466 D HN -0.080 nan 8.370 nan 0.000 0.542 467 P HA -0.184 nan 4.420 nan 0.000 0.218 467 P C 1.109 178.374 177.300 -0.058 0.000 1.146 467 P CA 1.353 64.420 63.100 -0.054 0.000 0.820 467 P CB -0.148 31.509 31.700 -0.073 0.000 0.778 468 T N -4.487 110.043 114.554 -0.039 0.000 3.129 468 T HA 0.103 4.453 4.350 0.000 0.000 0.251 468 T C 0.958 175.660 174.700 0.003 0.000 1.117 468 T CA -0.283 61.800 62.100 -0.029 0.000 1.034 468 T CB -0.737 68.128 68.868 -0.005 0.000 0.968 468 T HN 0.024 nan 8.240 nan 0.000 0.526 469 S N 1.070 116.774 115.700 0.007 0.000 2.568 469 S HA 0.194 4.664 4.470 0.000 0.000 0.282 469 S C 0.837 175.470 174.600 0.054 0.000 1.338 469 S CA -0.550 57.666 58.200 0.026 0.000 1.045 469 S CB 0.367 63.579 63.200 0.020 0.000 0.873 469 S HN 0.558 nan 8.310 nan 0.000 0.516 470 R N 2.274 122.808 120.500 0.057 0.000 2.586 470 R HA 0.264 4.604 4.340 0.000 0.000 0.336 470 R C 0.502 176.839 176.300 0.062 0.000 1.060 470 R CA -0.051 56.095 56.100 0.076 0.000 1.079 470 R CB 0.329 30.669 30.300 0.066 0.000 1.317 470 R HN 0.534 nan 8.270 nan 0.000 0.568 471 R N 0.470 121.003 120.500 0.056 0.000 2.629 471 R HA 0.298 4.638 4.340 0.000 0.000 0.386 471 R C -0.165 176.172 176.300 0.062 0.000 1.071 471 R CA -0.133 55.995 56.100 0.046 0.000 1.104 471 R CB 0.716 31.030 30.300 0.025 0.000 1.370 471 R HN 0.071 nan 8.270 nan 0.000 0.574 472 I N 2.360 122.991 120.570 0.100 0.000 2.227 472 I HA 0.136 4.306 4.170 0.000 0.000 0.297 472 I C -0.801 175.445 176.117 0.215 0.000 1.173 472 I CA -0.121 61.268 61.300 0.147 0.000 1.356 472 I CB -0.000 38.113 38.000 0.188 0.000 1.485 472 I HN -0.081 nan 8.210 nan 0.000 0.604 473 L N 5.699 127.010 121.223 0.147 0.000 2.381 473 L HA 0.515 4.855 4.340 0.000 0.000 0.268 473 L C -0.669 176.280 176.870 0.132 0.000 0.997 473 L CA -0.567 54.358 54.840 0.140 0.000 0.818 473 L CB 2.087 44.194 42.059 0.079 0.000 1.310 473 L HN 0.280 nan 8.230 nan 0.000 0.416 474 L N 3.131 124.451 121.223 0.163 0.000 2.316 474 L HA 0.585 4.925 4.340 0.000 0.000 0.280 474 L C -0.970 176.016 176.870 0.193 0.000 1.006 474 L CA -0.154 54.752 54.840 0.110 0.000 0.836 474 L CB 1.204 43.291 42.059 0.046 0.000 1.221 474 L HN 0.734 nan 8.230 nan 0.000 0.418 475 C N 4.240 123.678 119.300 0.231 0.000 2.322 475 C HA 0.801 5.261 4.460 0.000 0.000 0.324 475 C C 1.284 176.582 174.990 0.512 0.000 1.284 475 C CA 0.027 59.250 59.018 0.342 0.000 1.606 475 C CB 0.603 28.495 27.740 0.254 0.000 2.251 475 C HN 0.987 nan 8.230 nan 0.000 0.502 476 A N 4.865 128.004 122.820 0.533 0.000 2.252 476 A HA 0.200 4.520 4.320 0.000 0.000 0.213 476 A C 0.912 178.690 177.584 0.323 0.000 1.188 476 A CA -0.220 52.075 52.037 0.431 0.000 0.863 476 A CB -0.119 19.107 19.000 0.375 0.000 0.893 476 A HN 0.928 nan 8.150 nan 0.000 0.495 477 W N 2.643 124.061 121.300 0.198 0.000 2.110 477 W HA 0.189 4.849 4.660 0.000 0.000 0.450 477 W C -0.545 176.065 176.519 0.152 0.000 0.893 477 W CA -0.476 56.945 57.345 0.126 0.000 1.688 477 W CB -0.014 29.527 29.460 0.135 0.000 1.779 477 W HN 0.221 nan 8.180 nan 0.000 0.300 478 N N 3.922 122.558 118.700 -0.107 0.000 2.521 478 N HA 0.015 4.755 4.740 0.000 0.000 0.236 478 N C 0.949 176.246 175.510 -0.355 0.000 1.067 478 N CA 0.030 52.929 53.050 -0.251 0.000 0.939 478 N CB 1.055 39.099 38.487 -0.738 0.000 1.201 478 N HN 0.167 nan 8.380 nan 0.000 0.511 479 V N 3.999 123.783 119.914 -0.217 0.000 2.370 479 V HA -0.283 3.837 4.120 0.000 0.000 0.252 479 V C 2.396 178.371 176.094 -0.199 0.000 1.068 479 V CA 1.852 64.011 62.300 -0.235 0.000 1.061 479 V CB -0.440 31.391 31.823 0.014 0.000 0.656 479 V HN 0.675 nan 8.190 nan 0.000 0.455 480 K N -0.375 119.941 120.400 -0.140 0.000 2.211 480 K HA -0.176 4.144 4.320 0.000 0.000 0.203 480 K C 1.216 177.716 176.600 -0.166 0.000 1.050 480 K CA 1.639 57.856 56.287 -0.116 0.000 0.945 480 K CB -0.043 32.417 32.500 -0.066 0.000 0.732 480 K HN 0.467 nan 8.250 nan 0.000 0.451 481 D N 0.244 120.496 120.400 -0.246 0.000 2.369 481 D HA 0.052 4.693 4.640 0.000 0.000 0.211 481 D C 1.529 177.646 176.300 -0.304 0.000 1.077 481 D CA 0.027 53.870 54.000 -0.261 0.000 0.842 481 D CB 0.262 40.885 40.800 -0.294 0.000 0.947 481 D HN 0.158 nan 8.370 nan 0.000 0.509 482 L N 0.806 121.815 121.223 -0.357 0.000 1.997 482 L HA -0.240 4.100 4.340 0.000 0.000 0.216 482 L C 1.718 178.431 176.870 -0.262 0.000 1.074 482 L CA 1.380 55.983 54.840 -0.394 0.000 0.763 482 L CB -0.408 41.345 42.059 -0.510 0.000 0.890 482 L HN -0.030 nan 8.230 nan 0.000 0.434 483 D N -0.363 119.916 120.400 -0.201 0.000 2.221 483 D HA -0.189 4.451 4.640 0.000 0.000 0.204 483 D C 2.234 178.442 176.300 -0.152 0.000 0.982 483 D CA 1.099 55.010 54.000 -0.149 0.000 0.857 483 D CB -0.162 40.571 40.800 -0.112 0.000 0.934 483 D HN 0.506 nan 8.370 nan 0.000 0.475 484 Q N -0.671 119.017 119.800 -0.185 0.000 2.451 484 Q HA 0.126 4.466 4.340 0.000 0.000 0.206 484 Q C 0.551 176.397 176.000 -0.257 0.000 0.947 484 Q CA 0.143 55.823 55.803 -0.205 0.000 0.937 484 Q CB 0.268 28.867 28.738 -0.233 0.000 1.025 484 Q HN 0.300 nan 8.270 nan 0.000 0.511 485 M N -0.259 119.197 119.600 -0.240 0.000 2.235 485 M HA 0.209 4.689 4.480 0.000 0.000 0.351 485 M C 1.134 177.397 176.300 -0.063 0.000 1.178 485 M CA -0.308 54.866 55.300 -0.209 0.000 1.143 485 M CB 1.061 33.533 32.600 -0.213 0.000 1.530 485 M HN 0.095 nan 8.290 nan 0.000 0.461 486 A N 4.195 127.031 122.820 0.027 0.000 1.927 486 A HA -0.046 4.274 4.320 0.000 0.000 0.220 486 A C 0.727 178.499 177.584 0.313 0.000 1.185 486 A CA 1.586 53.756 52.037 0.221 0.000 0.639 486 A CB -0.453 18.711 19.000 0.273 0.000 0.820 486 A HN 0.819 nan 8.150 nan 0.000 0.451 487 L N -5.208 116.141 121.223 0.209 0.000 2.591 487 L HA 0.607 4.947 4.340 0.000 0.000 0.257 487 L C -3.411 173.504 176.870 0.075 0.000 0.935 487 L CA -2.250 52.695 54.840 0.176 0.000 0.873 487 L CB 1.650 43.865 42.059 0.260 0.000 1.397 487 L HN -0.190 nan 8.230 nan 0.000 0.414 488 P HA 0.246 nan 4.420 nan 0.000 0.269 488 P C -2.534 174.828 177.300 0.103 0.000 1.209 488 P CA -0.666 62.417 63.100 -0.029 0.000 0.776 488 P CB -0.191 31.500 31.700 -0.016 0.000 0.876 489 P HA 0.011 nan 4.420 nan 0.000 0.269 489 P C 0.003 177.466 177.300 0.271 0.000 1.209 489 P CA 0.016 63.138 63.100 0.036 0.000 0.776 489 P CB 0.669 32.215 31.700 -0.256 0.000 0.876 490 C N 0.570 119.981 119.300 0.185 0.000 2.527 490 C HA 0.053 4.513 4.460 0.000 0.000 0.280 490 C C 1.084 176.076 174.990 0.003 0.000 1.353 490 C CA 0.349 59.387 59.018 0.033 0.000 1.749 490 C CB -1.538 26.127 27.740 -0.125 0.000 2.088 490 C HN 0.636 nan 8.230 nan 0.000 0.508 491 H N 0.933 120.298 119.070 0.490 0.000 2.908 491 H HA 0.212 4.768 4.556 -0.000 0.000 0.269 491 H C 1.129 176.730 175.328 0.455 0.000 1.303 491 H CA -0.561 55.719 56.048 0.386 0.000 1.341 491 H CB 0.272 30.262 29.762 0.380 0.000 1.519 491 H HN 0.113 nan 8.280 nan 0.000 0.505 492 I N 2.159 122.979 120.570 0.416 0.000 2.142 492 I HA -0.160 4.010 4.170 0.000 0.000 0.240 492 I C 0.741 177.089 176.117 0.384 0.000 1.078 492 I CA 1.269 62.800 61.300 0.385 0.000 1.343 492 I CB -0.730 37.432 38.000 0.269 0.000 1.046 492 I HN 0.449 nan 8.210 nan 0.000 0.405 493 L N -3.195 118.220 121.223 0.321 0.000 2.720 493 L HA 0.582 4.922 4.340 0.000 0.000 0.261 493 L C -1.280 175.687 176.870 0.161 0.000 1.046 493 L CA -0.968 54.028 54.840 0.259 0.000 0.886 493 L CB 1.938 44.105 42.059 0.181 0.000 1.493 493 L HN -0.242 nan 8.230 nan 0.000 0.407 494 C N 0.782 120.160 119.300 0.130 0.000 2.396 494 C HA 0.781 5.241 4.460 0.000 0.000 0.321 494 C C -0.552 174.359 174.990 -0.131 0.000 1.233 494 C CA -0.187 58.821 59.018 -0.017 0.000 1.440 494 C CB 1.423 29.230 27.740 0.113 0.000 2.110 494 C HN 0.871 nan 8.230 nan 0.000 0.473 495 Q N 2.435 122.070 119.800 -0.275 0.000 2.353 495 Q HA 0.691 5.031 4.340 0.000 0.000 0.268 495 Q C -1.714 174.059 176.000 -0.378 0.000 1.045 495 Q CA -0.342 55.359 55.803 -0.170 0.000 0.811 495 Q CB 1.232 29.948 28.738 -0.037 0.000 1.305 495 Q HN 0.654 nan 8.270 nan 0.000 0.447 496 F N 2.166 122.184 119.950 0.113 0.000 2.470 496 F HA 0.492 5.019 4.527 -0.000 0.000 0.329 496 F C -0.747 175.163 175.800 0.184 0.000 1.072 496 F CA -0.658 57.417 58.000 0.127 0.000 0.989 496 F CB 1.317 40.356 39.000 0.065 0.000 1.193 496 F HN 0.497 nan 8.300 nan 0.000 0.481 497 Y N 1.506 121.938 120.300 0.219 0.000 2.421 497 Y HA 0.718 5.268 4.550 -0.001 0.000 0.339 497 Y C -1.761 174.230 175.900 0.152 0.000 0.996 497 Y CA -1.104 57.081 58.100 0.143 0.000 1.046 497 Y CB 1.609 40.121 38.460 0.088 0.000 1.226 497 Y HN 0.349 nan 8.280 nan 0.000 0.445 498 V N 7.079 126.792 119.914 -0.334 0.000 2.540 498 V HA 0.568 4.688 4.120 0.000 0.000 0.302 498 V C -1.360 174.554 176.094 -0.301 0.000 1.035 498 V CA -0.878 61.292 62.300 -0.216 0.000 0.873 498 V CB 1.637 33.386 31.823 -0.122 0.000 0.992 498 V HN 0.636 nan 8.190 nan 0.000 0.428 499 F N 3.306 123.099 119.950 -0.262 0.000 2.635 499 F HA 0.503 5.031 4.527 0.001 0.000 0.314 499 F C 0.004 175.763 175.800 -0.069 0.000 1.119 499 F CA -0.758 57.134 58.000 -0.180 0.000 1.000 499 F CB 1.699 40.634 39.000 -0.108 0.000 1.278 499 F HN 0.679 nan 8.300 nan 0.000 0.446 500 D N 4.299 123.992 120.400 -1.179 0.000 2.692 500 D HA -0.125 4.515 4.640 0.000 0.000 0.233 500 D C 1.085 177.176 176.300 -0.348 0.000 1.172 500 D CA 2.335 55.829 54.000 -0.843 0.000 0.636 500 D CB -0.957 39.254 40.800 -0.982 0.000 1.028 500 D HN 1.629 nan 8.370 nan 0.000 0.419 501 G N -0.153 108.498 108.800 -0.248 0.000 2.155 501 G HA2 -0.361 3.599 3.960 0.000 0.000 0.257 501 G HA3 -0.361 3.599 3.960 0.000 0.000 0.257 501 G C 0.270 175.117 174.900 -0.087 0.000 0.983 501 G CA 0.772 45.787 45.100 -0.142 0.000 0.676 501 G HN 0.634 nan 8.290 nan 0.000 0.528 502 K N -0.805 119.558 120.400 -0.062 0.000 2.316 502 K HA 0.736 5.056 4.320 0.000 0.000 0.251 502 K C -0.833 175.794 176.600 0.045 0.000 0.934 502 K CA -1.080 55.209 56.287 0.005 0.000 0.802 502 K CB 2.426 34.956 32.500 0.051 0.000 1.171 502 K HN 0.098 nan 8.250 nan 0.000 0.426 503 L N 1.178 122.433 121.223 0.054 0.000 2.322 503 L HA 0.470 4.810 4.340 0.000 0.000 0.281 503 L C -1.006 175.972 176.870 0.180 0.000 1.014 503 L CA 0.200 55.108 54.840 0.112 0.000 0.815 503 L CB 1.812 43.913 42.059 0.069 0.000 1.247 503 L HN 0.542 nan 8.230 nan 0.000 0.421 504 S N 3.206 119.068 115.700 0.269 0.000 2.566 504 S HA 0.720 5.190 4.470 0.000 0.000 0.298 504 S C -1.474 173.278 174.600 0.254 0.000 1.083 504 S CA -0.571 57.780 58.200 0.251 0.000 0.978 504 S CB 1.619 64.965 63.200 0.244 0.000 1.073 504 S HN 0.830 nan 8.310 nan 0.000 0.491 505 C N 3.552 122.956 119.300 0.173 0.000 2.609 505 C HA 0.730 5.190 4.460 0.000 0.000 0.313 505 C C -1.204 173.782 174.990 -0.007 0.000 1.175 505 C CA -0.652 58.358 59.018 -0.013 0.000 1.434 505 C CB -0.595 27.183 27.740 0.063 0.000 2.005 505 C HN 0.881 nan 8.230 nan 0.000 0.471 506 I N 6.450 126.939 120.570 -0.135 0.000 2.404 506 I HA 0.503 4.674 4.170 0.000 0.000 0.293 506 I C -0.193 175.873 176.117 -0.085 0.000 0.992 506 I CA -0.257 60.968 61.300 -0.124 0.000 1.149 506 I CB 1.684 39.626 38.000 -0.097 0.000 1.315 506 I HN 0.582 nan 8.210 nan 0.000 0.446 507 M N 7.670 127.230 119.600 -0.067 0.000 2.326 507 M HA 0.334 4.814 4.480 0.000 0.000 0.306 507 M C -2.055 174.259 176.300 0.024 0.000 1.054 507 M CA -0.644 54.618 55.300 -0.064 0.000 0.922 507 M CB 1.830 34.282 32.600 -0.247 0.000 1.632 507 M HN 0.549 nan 8.290 nan 0.000 0.436 508 Y N 3.892 124.184 120.300 -0.013 0.000 2.335 508 Y HA 0.415 4.966 4.550 0.001 0.000 0.339 508 Y C -0.743 175.218 175.900 0.102 0.000 0.987 508 Y CA -0.077 58.044 58.100 0.035 0.000 1.140 508 Y CB 0.976 39.431 38.460 -0.009 0.000 1.173 508 Y HN 0.711 nan 8.280 nan 0.000 0.486 509 Q N 6.661 126.253 119.800 -0.347 0.000 2.348 509 Q HA 0.265 4.605 4.340 0.000 0.000 0.265 509 Q C 0.719 176.523 176.000 -0.326 0.000 0.998 509 Q CA -0.727 55.024 55.803 -0.086 0.000 0.831 509 Q CB 0.963 29.842 28.738 0.235 0.000 1.251 509 Q HN 0.979 nan 8.270 nan 0.000 0.456 510 R N 1.307 121.754 120.500 -0.089 0.000 2.189 510 R HA 0.100 4.440 4.340 0.000 0.000 0.218 510 R C 0.220 176.560 176.300 0.066 0.000 1.074 510 R CA 0.629 56.732 56.100 0.005 0.000 0.991 510 R CB 0.362 30.696 30.300 0.057 0.000 0.883 510 R HN 0.267 nan 8.270 nan 0.000 0.457 511 S N -0.016 115.734 115.700 0.084 0.000 2.677 511 S HA 0.478 4.948 4.470 0.000 0.000 0.283 511 S C -1.443 173.220 174.600 0.105 0.000 1.159 511 S CA -0.893 57.410 58.200 0.170 0.000 1.001 511 S CB 1.341 64.679 63.200 0.231 0.000 1.032 511 S HN 0.355 nan 8.310 nan 0.000 0.487 512 C N 3.672 122.946 119.300 -0.045 0.000 2.381 512 C HA 0.538 4.999 4.460 0.000 0.000 0.328 512 C C -0.339 174.329 174.990 -0.537 0.000 1.190 512 C CA -1.190 57.736 59.018 -0.154 0.000 1.369 512 C CB 0.474 28.164 27.740 -0.083 0.000 2.029 512 C HN 0.871 nan 8.230 nan 0.000 0.448 513 D N 2.937 123.203 120.400 -0.223 0.000 2.402 513 D HA 0.134 4.774 4.640 0.000 0.000 0.235 513 D C 1.133 177.455 176.300 0.036 0.000 1.226 513 D CA -0.366 53.580 54.000 -0.091 0.000 0.918 513 D CB 0.471 41.460 40.800 0.316 0.000 1.043 513 D HN 0.379 nan 8.370 nan 0.000 0.506 514 L N 3.424 124.613 121.223 -0.055 0.000 2.042 514 L HA -0.090 4.250 4.340 0.000 0.000 0.210 514 L C 2.211 179.192 176.870 0.185 0.000 1.076 514 L CA 1.969 56.834 54.840 0.042 0.000 0.749 514 L CB -1.371 40.615 42.059 -0.120 0.000 0.893 514 L HN 0.554 nan 8.230 nan 0.000 0.432 515 G N -1.167 107.748 108.800 0.191 0.000 2.402 515 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 515 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 515 G C 1.721 176.646 174.900 0.040 0.000 1.162 515 G CA 0.501 45.664 45.100 0.106 0.000 0.777 515 G HN 0.305 nan 8.290 nan 0.000 0.539 516 L N -0.679 120.631 121.223 0.144 0.000 2.445 516 L HA 0.262 4.602 4.340 0.000 0.000 0.207 516 L C 2.977 180.021 176.870 0.289 0.000 1.053 516 L CA 0.729 55.676 54.840 0.178 0.000 0.841 516 L CB -0.161 42.036 42.059 0.230 0.000 1.074 516 L HN 0.306 nan 8.230 nan 0.000 0.479 517 G N -0.146 108.831 108.800 0.296 0.000 2.424 517 G HA2 -0.152 3.808 3.960 0.000 0.000 0.214 517 G HA3 -0.152 3.808 3.960 0.000 0.000 0.214 517 G C 1.528 176.618 174.900 0.316 0.000 1.202 517 G CA 0.759 46.055 45.100 0.326 0.000 0.793 517 G HN 0.067 nan 8.290 nan 0.000 0.534 518 V N 2.451 122.526 119.914 0.268 0.000 2.277 518 V HA -0.194 3.926 4.120 0.000 0.000 0.253 518 V C 0.392 176.580 176.094 0.157 0.000 1.067 518 V CA 2.612 65.081 62.300 0.283 0.000 1.047 518 V CB -1.266 30.730 31.823 0.289 0.000 0.649 518 V HN 0.321 nan 8.190 nan 0.000 0.447 519 P HA -0.135 nan 4.420 nan 0.000 0.215 519 P C 1.546 178.692 177.300 -0.255 0.000 1.153 519 P CA 1.554 64.453 63.100 -0.336 0.000 0.853 519 P CB -0.124 31.260 31.700 -0.527 0.000 0.788 520 F N -0.400 119.539 119.950 -0.018 0.000 2.206 520 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 520 F C 1.994 177.788 175.800 -0.010 0.000 1.090 520 F CA 1.313 59.300 58.000 -0.022 0.000 1.323 520 F CB -1.531 37.472 39.000 0.005 0.000 1.028 520 F HN -0.062 nan 8.300 nan 0.000 0.492 521 N N 0.546 119.407 118.700 0.268 0.000 2.104 521 N HA -0.181 4.559 4.740 0.000 0.000 0.190 521 N C 1.889 177.467 175.510 0.113 0.000 1.024 521 N CA 1.396 54.578 53.050 0.220 0.000 0.853 521 N CB -0.293 38.424 38.487 0.384 0.000 1.008 521 N HN 0.182 nan 8.380 nan 0.000 0.424 522 I N 1.116 121.758 120.570 0.121 0.000 2.208 522 I HA -0.269 3.901 4.170 0.000 0.000 0.245 522 I C 2.485 178.436 176.117 -0.276 0.000 1.097 522 I CA 0.930 62.248 61.300 0.030 0.000 1.363 522 I CB -0.346 37.630 38.000 -0.040 0.000 1.051 522 I HN 0.195 nan 8.210 nan 0.000 0.413 523 A N -0.140 122.546 122.820 -0.223 0.000 1.898 523 A HA -0.171 4.149 4.320 0.000 0.000 0.216 523 A C 2.481 180.020 177.584 -0.076 0.000 1.181 523 A CA 1.998 53.922 52.037 -0.187 0.000 0.620 523 A CB -0.668 18.302 19.000 -0.049 0.000 0.819 523 A HN 0.363 nan 8.150 nan 0.000 0.442 524 S N -1.210 114.426 115.700 -0.106 0.000 2.353 524 S HA -0.175 4.295 4.470 0.000 0.000 0.222 524 S C 1.795 176.191 174.600 -0.340 0.000 1.035 524 S CA 1.738 59.808 58.200 -0.217 0.000 1.025 524 S CB -0.589 62.440 63.200 -0.284 0.000 0.902 524 S HN 0.670 nan 8.310 nan 0.000 0.440 525 Y N 1.698 121.803 120.300 -0.326 0.000 2.509 525 Y HA 0.016 4.567 4.550 0.000 0.000 0.293 525 Y C 2.743 178.350 175.900 -0.487 0.000 1.133 525 Y CA 0.610 58.467 58.100 -0.404 0.000 1.283 525 Y CB -0.280 37.803 38.460 -0.628 0.000 1.001 525 Y HN 0.177 nan 8.280 nan 0.000 0.555 526 S N -0.162 115.277 115.700 -0.435 0.000 2.377 526 S HA -0.096 4.374 4.470 0.000 0.000 0.223 526 S C 2.011 176.752 174.600 0.235 0.000 1.030 526 S CA 0.976 59.097 58.200 -0.132 0.000 0.970 526 S CB -0.282 62.776 63.200 -0.236 0.000 0.830 526 S HN 0.362 nan 8.310 nan 0.000 0.473 527 I N 0.499 121.187 120.570 0.196 0.000 2.252 527 I HA -0.164 4.006 4.170 0.000 0.000 0.245 527 I C 2.111 178.342 176.117 0.190 0.000 1.102 527 I CA 1.132 62.526 61.300 0.157 0.000 1.385 527 I CB -0.291 37.722 38.000 0.021 0.000 1.064 527 I HN 0.214 nan 8.210 nan 0.000 0.414 528 F N 1.773 121.707 119.950 -0.026 0.000 2.134 528 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 528 F C 2.556 178.426 175.800 0.116 0.000 1.097 528 F CA 1.933 59.938 58.000 0.008 0.000 1.264 528 F CB -0.782 38.189 39.000 -0.049 0.000 1.001 528 F HN -0.027 nan 8.300 nan 0.000 0.479 529 T N -0.722 113.945 114.554 0.188 0.000 2.746 529 T HA -0.215 4.135 4.350 0.000 0.000 0.267 529 T C 1.919 176.657 174.700 0.063 0.000 1.039 529 T CA 1.738 63.930 62.100 0.153 0.000 1.142 529 T CB -0.581 68.435 68.868 0.247 0.000 0.866 529 T HN 0.442 nan 8.240 nan 0.000 0.444 530 H N 0.474 119.559 119.070 0.024 0.000 2.353 530 H HA 0.028 4.584 4.556 0.000 0.000 0.300 530 H C 2.435 177.719 175.328 -0.073 0.000 1.090 530 H CA 1.432 57.478 56.048 -0.003 0.000 1.327 530 H CB -0.164 29.607 29.762 0.014 0.000 1.383 530 H HN 0.356 nan 8.280 nan 0.000 0.508 531 M N 0.042 119.630 119.600 -0.020 0.000 2.067 531 M HA -0.179 4.302 4.480 0.000 0.000 0.260 531 M C 2.391 178.625 176.300 -0.111 0.000 1.069 531 M CA 1.308 56.496 55.300 -0.187 0.000 1.117 531 M CB -0.100 32.284 32.600 -0.360 0.000 1.334 531 M HN 0.163 nan 8.290 nan 0.000 0.407 532 I N 0.412 120.811 120.570 -0.284 0.000 2.286 532 I HA -0.237 3.933 4.170 0.000 0.000 0.248 532 I C 2.685 178.677 176.117 -0.208 0.000 1.115 532 I CA 1.606 62.693 61.300 -0.355 0.000 1.392 532 I CB -1.525 36.072 38.000 -0.671 0.000 1.065 532 I HN 0.263 nan 8.210 nan 0.000 0.418 533 A N 0.252 122.989 122.820 -0.138 0.000 1.873 533 A HA -0.267 4.053 4.320 0.000 0.000 0.215 533 A C 2.366 179.918 177.584 -0.054 0.000 1.186 533 A CA 1.802 53.784 52.037 -0.092 0.000 0.616 533 A CB -0.767 18.183 19.000 -0.083 0.000 0.823 533 A HN 0.508 nan 8.150 nan 0.000 0.442 534 Q N 0.141 119.937 119.800 -0.007 0.000 2.061 534 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 534 Q C 1.872 177.885 176.000 0.022 0.000 0.984 534 Q CA 2.679 58.502 55.803 0.034 0.000 0.846 534 Q CB -0.392 28.417 28.738 0.118 0.000 0.902 534 Q HN 0.694 nan 8.270 nan 0.000 0.421 535 V N -2.100 117.841 119.914 0.045 0.000 3.241 535 V HA -0.074 4.047 4.120 0.000 0.000 0.269 535 V C 1.370 177.440 176.094 -0.040 0.000 1.151 535 V CA 1.103 63.408 62.300 0.008 0.000 1.158 535 V CB -0.476 31.373 31.823 0.044 0.000 0.764 535 V HN 0.445 nan 8.190 nan 0.000 0.508 536 C N 1.260 120.524 119.300 -0.060 0.000 3.000 536 C HA 0.415 4.875 4.460 0.000 0.000 0.286 536 C C 1.066 176.017 174.990 -0.066 0.000 1.343 536 C CA -0.320 58.651 59.018 -0.078 0.000 1.742 536 C CB -1.884 25.787 27.740 -0.116 0.000 2.200 536 C HN 0.795 nan 8.230 nan 0.000 0.621 537 N N 1.166 119.835 118.700 -0.052 0.000 2.740 537 N HA -0.149 4.591 4.740 0.000 0.000 0.248 537 N C -0.619 174.859 175.510 -0.054 0.000 1.062 537 N CA 0.898 53.919 53.050 -0.048 0.000 0.704 537 N CB -1.286 37.172 38.487 -0.049 0.000 0.968 537 N HN 0.532 nan 8.380 nan 0.000 0.547 538 L N -0.341 120.849 121.223 -0.056 0.000 2.279 538 L HA 0.458 4.798 4.340 0.000 0.000 0.262 538 L C 0.369 177.207 176.870 -0.053 0.000 1.019 538 L CA -0.915 53.890 54.840 -0.058 0.000 0.823 538 L CB 1.389 43.411 42.059 -0.062 0.000 1.358 538 L HN -0.149 nan 8.230 nan 0.000 0.432 539 Q N 2.012 121.781 119.800 -0.051 0.000 2.256 539 Q HA 0.407 4.747 4.340 0.000 0.000 0.257 539 Q C -2.426 173.531 176.000 -0.073 0.000 0.936 539 Q CA -1.995 53.773 55.803 -0.058 0.000 0.903 539 Q CB 1.803 30.517 28.738 -0.041 0.000 1.263 539 Q HN 0.226 nan 8.270 nan 0.000 0.440 540 P HA 0.114 nan 4.420 nan 0.000 0.271 540 P C -0.857 176.393 177.300 -0.085 0.000 1.216 540 P CA 0.228 63.227 63.100 -0.169 0.000 0.776 540 P CB 1.318 32.718 31.700 -0.500 0.000 0.881 541 A N 4.003 126.824 122.820 0.003 0.000 2.523 541 A HA 0.243 4.563 4.320 0.000 0.000 0.212 541 A C 0.352 177.973 177.584 0.062 0.000 2.213 541 A CA 0.177 52.238 52.037 0.039 0.000 1.683 541 A CB -0.162 18.896 19.000 0.096 0.000 1.169 541 A HN 0.569 nan 8.150 nan 0.000 0.397 542 Q N -0.698 119.165 119.800 0.105 0.000 2.245 542 Q HA 0.523 4.863 4.340 0.000 0.000 0.256 542 Q C -1.835 174.290 176.000 0.208 0.000 0.942 542 Q CA -0.552 55.325 55.803 0.123 0.000 0.896 542 Q CB 2.253 31.030 28.738 0.064 0.000 1.272 542 Q HN 0.488 nan 8.270 nan 0.000 0.442 543 F N 3.711 123.740 119.950 0.131 0.000 2.388 543 F HA 0.505 5.033 4.527 0.001 0.000 0.358 543 F C -1.310 174.591 175.800 0.170 0.000 1.122 543 F CA -1.096 57.000 58.000 0.160 0.000 1.056 543 F CB 0.460 39.587 39.000 0.211 0.000 1.155 543 F HN 0.379 nan 8.300 nan 0.000 0.461 544 I N 6.500 126.717 120.570 -0.588 0.000 2.362 544 I HA 0.239 4.409 4.170 0.000 0.000 0.289 544 I C -0.771 174.876 176.117 -0.784 0.000 0.994 544 I CA -0.598 60.384 61.300 -0.531 0.000 1.158 544 I CB 1.459 39.310 38.000 -0.248 0.000 1.315 544 I HN 0.625 nan 8.210 nan 0.000 0.451 545 H N 5.991 124.632 119.070 -0.716 0.000 2.541 545 H HA 0.539 5.095 4.556 -0.000 0.000 0.316 545 H C -1.280 173.931 175.328 -0.196 0.000 1.043 545 H CA -0.781 55.006 56.048 -0.436 0.000 1.232 545 H CB 1.253 30.913 29.762 -0.169 0.000 1.406 545 H HN 0.317 nan 8.280 nan 0.000 0.469 546 V N 7.609 127.598 119.914 0.124 0.000 2.394 546 V HA 0.191 4.311 4.120 0.000 0.000 0.282 546 V C -0.056 175.923 176.094 -0.191 0.000 1.031 546 V CA -0.672 61.605 62.300 -0.039 0.000 0.881 546 V CB 1.296 33.126 31.823 0.012 0.000 0.982 546 V HN 0.631 nan 8.190 nan 0.000 0.451 547 L N 4.469 125.553 121.223 -0.232 0.000 2.287 547 L HA 0.600 4.940 4.340 0.000 0.000 0.287 547 L C 1.206 177.894 176.870 -0.305 0.000 1.022 547 L CA -0.212 54.472 54.840 -0.260 0.000 0.814 547 L CB 1.370 43.345 42.059 -0.140 0.000 1.217 547 L HN 0.741 nan 8.230 nan 0.000 0.420 548 G N 2.323 110.887 108.800 -0.393 0.000 2.558 548 G HA2 -0.111 3.849 3.960 0.000 0.000 0.218 548 G HA3 -0.111 3.849 3.960 0.000 0.000 0.218 548 G C 0.422 175.323 174.900 0.001 0.000 1.567 548 G CA -0.104 44.797 45.100 -0.332 0.000 0.950 548 G HN 0.596 nan 8.290 nan 0.000 0.517 549 N N 1.918 120.765 118.700 0.245 0.000 2.415 549 N HA 0.389 5.129 4.740 0.000 0.000 0.250 549 N C -0.626 175.024 175.510 0.233 0.000 1.127 549 N CA -0.125 53.147 53.050 0.370 0.000 0.945 549 N CB 0.812 39.498 38.487 0.332 0.000 1.196 549 N HN 0.294 nan 8.380 nan 0.000 0.499 550 A N 4.828 127.768 122.820 0.200 0.000 2.260 550 A HA 0.393 4.713 4.320 0.000 0.000 0.308 550 A C -0.435 177.181 177.584 0.054 0.000 1.254 550 A CA -0.604 51.466 52.037 0.054 0.000 0.874 550 A CB 0.320 19.418 19.000 0.162 0.000 1.153 550 A HN 0.851 nan 8.150 nan 0.000 0.527 551 H N -0.135 118.912 119.070 -0.039 0.000 2.928 551 H HA 0.726 5.282 4.556 -0.000 0.000 0.371 551 H C -1.871 173.357 175.328 -0.166 0.000 1.186 551 H CA -1.150 54.824 56.048 -0.124 0.000 1.134 551 H CB 1.358 30.982 29.762 -0.230 0.000 1.824 551 H HN 0.267 nan 8.280 nan 0.000 0.554 552 V N 2.706 122.607 119.914 -0.022 0.000 2.409 552 V HA 0.134 4.254 4.120 0.000 0.000 0.291 552 V C -0.820 175.269 176.094 -0.009 0.000 1.020 552 V CA -0.699 61.607 62.300 0.009 0.000 0.848 552 V CB 0.716 32.555 31.823 0.026 0.000 0.990 552 V HN 0.573 nan 8.190 nan 0.000 0.430 553 Y N 3.869 124.239 120.300 0.116 0.000 2.411 553 Y HA 0.149 4.699 4.550 0.000 0.000 0.333 553 Y C 1.816 177.680 175.900 -0.061 0.000 1.186 553 Y CA -0.142 57.923 58.100 -0.058 0.000 1.381 553 Y CB 0.550 38.806 38.460 -0.339 0.000 1.273 553 Y HN 0.588 nan 8.280 nan 0.000 0.546 554 N N 1.906 120.685 118.700 0.133 0.000 2.104 554 N HA -0.209 4.531 4.740 0.000 0.000 0.190 554 N C 1.185 176.737 175.510 0.070 0.000 1.024 554 N CA 1.498 54.597 53.050 0.082 0.000 0.853 554 N CB -0.378 38.145 38.487 0.061 0.000 1.008 554 N HN 0.704 nan 8.380 nan 0.000 0.424 555 N N 0.322 119.033 118.700 0.019 0.000 2.609 555 N HA -0.126 4.614 4.740 0.000 0.000 0.190 555 N C 0.640 176.247 175.510 0.160 0.000 1.157 555 N CA 0.720 53.790 53.050 0.034 0.000 0.918 555 N CB -0.640 37.832 38.487 -0.026 0.000 0.978 555 N HN 0.539 nan 8.380 nan 0.000 0.448 556 H N -0.583 118.563 119.070 0.126 0.000 2.750 556 H HA 0.335 4.891 4.556 -0.000 0.000 0.263 556 H C 1.736 177.119 175.328 0.092 0.000 0.964 556 H CA -0.400 55.719 56.048 0.119 0.000 1.205 556 H CB 0.713 30.573 29.762 0.164 0.000 1.454 556 H HN 0.043 nan 8.280 nan 0.000 0.503 557 I N 1.407 122.099 120.570 0.202 0.000 2.113 557 I HA -0.342 3.828 4.170 0.000 0.000 0.242 557 I C 1.703 177.880 176.117 0.100 0.000 1.064 557 I CA 1.484 62.864 61.300 0.134 0.000 1.320 557 I CB -0.156 37.904 38.000 0.100 0.000 1.028 557 I HN 0.347 nan 8.210 nan 0.000 0.406 558 D N 0.372 120.820 120.400 0.080 0.000 2.144 558 D HA -0.117 4.523 4.640 0.000 0.000 0.199 558 D C 2.355 178.682 176.300 0.046 0.000 0.984 558 D CA 1.322 55.347 54.000 0.042 0.000 0.834 558 D CB -0.088 40.730 40.800 0.030 0.000 0.955 558 D HN 0.260 nan 8.370 nan 0.000 0.465 559 S N 0.485 116.227 115.700 0.070 0.000 2.387 559 S HA -0.010 4.461 4.470 0.000 0.000 0.226 559 S C 2.206 176.839 174.600 0.054 0.000 1.026 559 S CA 0.334 58.567 58.200 0.054 0.000 0.972 559 S CB -0.034 63.197 63.200 0.051 0.000 0.814 559 S HN 0.231 nan 8.310 nan 0.000 0.477 560 L N 0.964 122.233 121.223 0.077 0.000 2.217 560 L HA -0.027 4.313 4.340 0.000 0.000 0.211 560 L C 2.325 179.267 176.870 0.120 0.000 1.107 560 L CA 0.975 55.864 54.840 0.082 0.000 0.783 560 L CB -0.331 41.778 42.059 0.084 0.000 0.919 560 L HN 0.224 nan 8.230 nan 0.000 0.442 561 K N 0.258 120.729 120.400 0.119 0.000 2.097 561 K HA -0.103 4.217 4.320 0.000 0.000 0.205 561 K C 2.068 178.712 176.600 0.073 0.000 1.050 561 K CA 1.174 57.532 56.287 0.118 0.000 0.938 561 K CB -0.061 32.387 32.500 -0.087 0.000 0.718 561 K HN 0.240 nan 8.250 nan 0.000 0.442 562 I N 1.008 121.598 120.570 0.034 0.000 2.202 562 I HA -0.308 3.863 4.170 0.000 0.000 0.242 562 I C 2.773 178.898 176.117 0.012 0.000 1.091 562 I CA 1.270 62.580 61.300 0.015 0.000 1.368 562 I CB -0.240 37.766 38.000 0.009 0.000 1.058 562 I HN 0.273 nan 8.210 nan 0.000 0.410 563 Q N 0.721 120.531 119.800 0.017 0.000 2.096 563 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 563 Q C 2.155 178.145 176.000 -0.016 0.000 0.982 563 Q CA 1.612 57.406 55.803 -0.014 0.000 0.850 563 Q CB 0.019 28.770 28.738 0.021 0.000 0.901 563 Q HN 0.331 nan 8.270 nan 0.000 0.422 564 L N 1.151 122.403 121.223 0.047 0.000 2.456 564 L HA -0.103 4.237 4.340 0.000 0.000 0.224 564 L C 1.168 178.142 176.870 0.174 0.000 1.148 564 L CA 1.216 56.095 54.840 0.065 0.000 0.825 564 L CB -0.202 41.842 42.059 -0.026 0.000 0.937 564 L HN 0.239 nan 8.230 nan 0.000 0.450 565 N N -0.598 118.172 118.700 0.118 0.000 2.230 565 N HA 0.105 4.845 4.740 0.000 0.000 0.202 565 N C 0.131 175.635 175.510 -0.010 0.000 1.119 565 N CA 0.079 53.196 53.050 0.112 0.000 0.851 565 N CB 0.496 39.041 38.487 0.097 0.000 0.990 565 N HN 0.291 nan 8.380 nan 0.000 0.497 566 R N 0.537 120.962 120.500 -0.124 0.000 2.428 566 R HA 0.473 4.813 4.340 0.000 0.000 0.294 566 R C 0.043 176.160 176.300 -0.306 0.000 1.000 566 R CA -0.429 55.451 56.100 -0.367 0.000 0.960 566 R CB 1.760 31.616 30.300 -0.740 0.000 1.076 566 R HN -0.045 nan 8.270 nan 0.000 0.475 567 I N 4.302 124.716 120.570 -0.260 0.000 2.353 567 I HA 0.264 4.434 4.170 0.000 0.000 0.293 567 I C -1.998 173.919 176.117 -0.333 0.000 0.992 567 I CA -2.451 58.732 61.300 -0.195 0.000 1.268 567 I CB 1.531 39.464 38.000 -0.112 0.000 1.387 567 I HN 0.242 nan 8.210 nan 0.000 0.478 568 P HA 0.089 nan 4.420 nan 0.000 0.270 568 P C -1.290 175.700 177.300 -0.518 0.000 1.223 568 P CA 0.165 62.890 63.100 -0.625 0.000 0.785 568 P CB 0.361 31.311 31.700 -1.250 0.000 0.923 569 Y N 0.690 120.893 120.300 -0.161 0.000 2.534 569 Y HA 0.397 4.947 4.550 0.000 0.000 0.329 569 Y C -1.708 174.225 175.900 0.056 0.000 1.154 569 Y CA -2.547 55.526 58.100 -0.045 0.000 1.192 569 Y CB 0.150 38.572 38.460 -0.063 0.000 1.275 569 Y HN 0.293 nan 8.280 nan 0.000 0.491 570 P HA -0.012 nan 4.420 nan 0.000 0.268 570 P C -0.579 176.871 177.300 0.250 0.000 1.205 570 P CA 0.195 63.402 63.100 0.178 0.000 0.771 570 P CB 0.356 32.146 31.700 0.150 0.000 0.858 571 F N 4.074 124.148 119.950 0.206 0.000 2.535 571 F HA 0.135 4.662 4.527 -0.000 0.000 0.332 571 F C -0.895 175.057 175.800 0.253 0.000 1.208 571 F CA -1.109 57.028 58.000 0.228 0.000 1.330 571 F CB -1.007 38.084 39.000 0.152 0.000 1.167 571 F HN 0.335 nan 8.300 nan 0.000 0.597 572 P HA 0.339 nan 4.420 nan 0.000 0.301 572 P C -1.048 176.448 177.300 0.327 0.000 1.309 572 P CA -0.356 62.965 63.100 0.370 0.000 0.782 572 P CB 1.496 33.416 31.700 0.366 0.000 1.282 573 T N -2.709 111.971 114.554 0.209 0.000 2.916 573 T HA 0.616 4.966 4.350 0.000 0.000 0.292 573 T C -0.769 173.920 174.700 -0.018 0.000 1.064 573 T CA -0.807 61.389 62.100 0.160 0.000 1.011 573 T CB 1.086 70.032 68.868 0.130 0.000 1.152 573 T HN 0.305 nan 8.240 nan 0.000 0.510 574 L N 1.329 122.472 121.223 -0.133 0.000 2.333 574 L HA 0.709 5.049 4.340 0.000 0.000 0.280 574 L C -1.022 175.712 176.870 -0.227 0.000 1.004 574 L CA -0.484 54.113 54.840 -0.405 0.000 0.820 574 L CB 1.178 42.680 42.059 -0.927 0.000 1.247 574 L HN 0.552 nan 8.230 nan 0.000 0.416 575 K N 6.387 126.688 120.400 -0.166 0.000 2.292 575 K HA 0.580 4.900 4.320 0.000 0.000 0.257 575 K C -1.180 175.350 176.600 -0.116 0.000 0.940 575 K CA -0.362 55.871 56.287 -0.090 0.000 0.811 575 K CB 2.055 34.528 32.500 -0.045 0.000 1.120 575 K HN 0.631 nan 8.250 nan 0.000 0.428 576 L N 1.827 122.990 121.223 -0.101 0.000 2.334 576 L HA 0.353 4.693 4.340 0.000 0.000 0.273 576 L C 0.541 177.363 176.870 -0.080 0.000 1.013 576 L CA -1.180 53.568 54.840 -0.154 0.000 0.816 576 L CB 1.366 43.361 42.059 -0.106 0.000 1.278 576 L HN 0.538 nan 8.230 nan 0.000 0.431 577 N N 4.412 123.052 118.700 -0.100 0.000 2.414 577 N HA 0.007 4.747 4.740 0.000 0.000 0.268 577 N C -1.575 173.893 175.510 -0.071 0.000 1.286 577 N CA -1.247 51.754 53.050 -0.080 0.000 0.896 577 N CB 0.961 39.386 38.487 -0.102 0.000 1.093 577 N HN 0.359 nan 8.380 nan 0.000 0.480 578 P HA -0.076 nan 4.420 nan 0.000 0.225 578 P C 0.020 177.276 177.300 -0.074 0.000 1.148 578 P CA 0.861 63.934 63.100 -0.046 0.000 0.779 578 P CB 0.476 32.157 31.700 -0.031 0.000 0.780 579 D N -0.100 120.241 120.400 -0.097 0.000 2.277 579 D HA -0.007 4.633 4.640 0.000 0.000 0.208 579 D C 0.982 177.176 176.300 -0.176 0.000 0.962 579 D CA 0.452 54.385 54.000 -0.113 0.000 0.865 579 D CB -0.085 40.657 40.800 -0.096 0.000 0.939 579 D HN 0.168 nan 8.370 nan 0.000 0.510 580 I N 1.950 122.352 120.570 -0.280 0.000 2.581 580 I HA -0.042 4.128 4.170 0.000 0.000 0.285 580 I C 1.302 177.203 176.117 -0.360 0.000 1.129 580 I CA 0.328 61.334 61.300 -0.489 0.000 1.397 580 I CB 0.503 37.828 38.000 -1.125 0.000 1.399 580 I HN -0.245 nan 8.210 nan 0.000 0.537 581 K N 4.333 124.580 120.400 -0.255 0.000 2.374 581 K HA 0.249 4.569 4.320 0.000 0.000 0.202 581 K C -0.136 176.400 176.600 -0.107 0.000 1.040 581 K CA 0.039 56.240 56.287 -0.143 0.000 1.085 581 K CB 0.530 32.970 32.500 -0.100 0.000 0.873 581 K HN 0.500 nan 8.250 nan 0.000 0.539 582 N N 0.943 119.558 118.700 -0.141 0.000 2.295 582 N HA 0.120 4.860 4.740 0.000 0.000 0.293 582 N C 0.708 176.226 175.510 0.013 0.000 1.040 582 N CA -0.408 52.611 53.050 -0.052 0.000 0.840 582 N CB 2.177 40.638 38.487 -0.042 0.000 1.468 582 N HN -0.186 nan 8.380 nan 0.000 0.478 583 I N 2.266 122.916 120.570 0.134 0.000 2.300 583 I HA -0.264 3.906 4.170 0.000 0.000 0.252 583 I C 1.469 177.793 176.117 0.345 0.000 1.119 583 I CA 1.929 63.408 61.300 0.300 0.000 1.384 583 I CB 0.075 38.190 38.000 0.192 0.000 1.062 583 I HN 0.590 nan 8.210 nan 0.000 0.426 584 E N -0.373 119.944 120.200 0.195 0.000 2.435 584 E HA -0.086 4.265 4.350 0.000 0.000 0.195 584 E C 0.941 177.626 176.600 0.141 0.000 1.029 584 E CA 0.540 57.050 56.400 0.184 0.000 0.865 584 E CB 0.002 29.777 29.700 0.125 0.000 0.833 584 E HN 0.517 nan 8.360 nan 0.000 0.510 585 D N -0.078 120.345 120.400 0.038 0.000 2.340 585 D HA 0.005 4.645 4.640 0.000 0.000 0.220 585 D C -0.252 176.003 176.300 -0.076 0.000 1.039 585 D CA 0.236 54.202 54.000 -0.057 0.000 0.866 585 D CB 0.010 40.710 40.800 -0.167 0.000 0.913 585 D HN 0.057 nan 8.370 nan 0.000 0.523 586 F N 1.537 121.540 119.950 0.089 0.000 2.429 586 F HA 0.210 4.737 4.527 0.000 0.000 0.348 586 F C 1.522 177.432 175.800 0.183 0.000 1.109 586 F CA -0.199 57.871 58.000 0.117 0.000 1.232 586 F CB 0.901 40.029 39.000 0.213 0.000 1.157 586 F HN -0.278 nan 8.300 nan 0.000 0.564 587 T N 0.105 114.895 114.554 0.394 0.000 2.916 587 T HA 0.344 4.694 4.350 0.000 0.000 0.292 587 T C 0.597 175.533 174.700 0.393 0.000 1.064 587 T CA -0.734 61.541 62.100 0.291 0.000 1.011 587 T CB 1.464 70.428 68.868 0.159 0.000 1.152 587 T HN 0.483 nan 8.240 nan 0.000 0.510 588 I N 1.657 122.376 120.570 0.249 0.000 2.423 588 I HA -0.140 4.030 4.170 0.000 0.000 0.254 588 I C 2.300 178.578 176.117 0.268 0.000 1.151 588 I CA 2.086 63.513 61.300 0.212 0.000 1.421 588 I CB -0.294 37.743 38.000 0.061 0.000 1.079 588 I HN 0.843 nan 8.210 nan 0.000 0.431 589 S N -1.341 114.477 115.700 0.196 0.000 2.562 589 S HA -0.014 4.456 4.470 0.000 0.000 0.221 589 S C 1.357 176.035 174.600 0.131 0.000 0.975 589 S CA 0.467 58.750 58.200 0.137 0.000 0.918 589 S CB -0.471 62.777 63.200 0.079 0.000 0.772 589 S HN 0.449 nan 8.310 nan 0.000 0.531 590 D N 0.648 121.151 120.400 0.172 0.000 2.340 590 D HA 0.222 4.862 4.640 0.000 0.000 0.220 590 D C -0.808 175.366 176.300 -0.209 0.000 1.039 590 D CA 0.289 54.275 54.000 -0.024 0.000 0.866 590 D CB -0.001 40.762 40.800 -0.061 0.000 0.913 590 D HN 0.411 nan 8.370 nan 0.000 0.523 591 F N 0.168 120.126 119.950 0.015 0.000 2.482 591 F HA 0.375 4.902 4.527 -0.000 0.000 0.331 591 F C 0.440 176.189 175.800 -0.086 0.000 1.115 591 F CA -0.636 57.327 58.000 -0.062 0.000 0.955 591 F CB 2.107 41.038 39.000 -0.114 0.000 1.136 591 F HN -0.466 nan 8.300 nan 0.000 0.452 592 T N 4.597 119.171 114.554 0.033 0.000 2.928 592 T HA 0.493 4.843 4.350 0.000 0.000 0.296 592 T C -0.812 173.834 174.700 -0.090 0.000 1.000 592 T CA -0.466 61.626 62.100 -0.014 0.000 0.989 592 T CB 1.350 70.213 68.868 -0.008 0.000 1.005 592 T HN 0.197 nan 8.240 nan 0.000 0.442 593 I N 3.817 124.332 120.570 -0.092 0.000 2.312 593 I HA 0.327 4.497 4.170 0.000 0.000 0.290 593 I C 0.336 176.444 176.117 -0.015 0.000 1.008 593 I CA -0.458 60.766 61.300 -0.128 0.000 1.226 593 I CB 1.274 39.176 38.000 -0.163 0.000 1.371 593 I HN 0.613 nan 8.210 nan 0.000 0.468 594 Q N 5.559 125.367 119.800 0.013 0.000 2.306 594 Q HA 0.401 4.741 4.340 0.000 0.000 0.265 594 Q C -0.103 175.967 176.000 0.117 0.000 1.022 594 Q CA -0.783 55.056 55.803 0.061 0.000 0.853 594 Q CB 1.657 30.422 28.738 0.045 0.000 1.327 594 Q HN 0.440 nan 8.270 nan 0.000 0.449 595 N N 1.103 119.872 118.700 0.115 0.000 2.740 595 N HA -0.226 4.514 4.740 0.000 0.000 0.248 595 N C -1.385 174.247 175.510 0.203 0.000 1.062 595 N CA 0.710 53.834 53.050 0.123 0.000 0.704 595 N CB -0.959 37.594 38.487 0.110 0.000 0.968 595 N HN 0.562 nan 8.380 nan 0.000 0.547 596 Y N 0.972 121.312 120.300 0.067 0.000 2.486 596 Y HA 0.370 4.920 4.550 0.000 0.000 0.348 596 Y C -0.169 175.766 175.900 0.059 0.000 1.000 596 Y CA -0.577 57.589 58.100 0.109 0.000 1.253 596 Y CB 0.615 39.144 38.460 0.115 0.000 1.140 596 Y HN -0.025 nan 8.280 nan 0.000 0.526 597 V N 8.382 128.203 119.914 -0.155 0.000 2.417 597 V HA 0.411 4.531 4.120 0.000 0.000 0.291 597 V C -0.786 174.969 176.094 -0.566 0.000 1.024 597 V CA -0.500 61.499 62.300 -0.501 0.000 0.861 597 V CB 1.126 32.666 31.823 -0.471 0.000 0.985 597 V HN 0.902 nan 8.190 nan 0.000 0.436 598 H N 1.229 119.916 119.070 -0.638 0.000 2.990 598 H HA 0.621 5.177 4.556 0.000 0.000 0.343 598 H C -0.701 174.548 175.328 -0.131 0.000 1.270 598 H CA -0.932 54.936 56.048 -0.301 0.000 1.118 598 H CB 0.983 30.382 29.762 -0.606 0.000 1.861 598 H HN 0.549 nan 8.280 nan 0.000 0.544 599 H N 0.034 119.255 119.070 0.252 0.000 2.581 599 H HA 0.120 4.676 4.556 0.000 0.000 0.369 599 H C 0.072 175.533 175.328 0.221 0.000 1.351 599 H CA 0.060 56.221 56.048 0.189 0.000 1.434 599 H CB 1.039 30.870 29.762 0.115 0.000 1.558 599 H HN 0.841 nan 8.280 nan 0.000 0.608 600 E N 0.944 121.296 120.200 0.254 0.000 2.390 600 E HA 0.076 4.426 4.350 0.000 0.000 0.261 600 E C -0.189 176.500 176.600 0.149 0.000 1.076 600 E CA -0.701 55.813 56.400 0.190 0.000 0.905 600 E CB 1.016 30.790 29.700 0.123 0.000 0.984 600 E HN 0.339 nan 8.360 nan 0.000 0.427 601 K N 2.332 122.797 120.400 0.110 0.000 2.524 601 K HA 0.011 4.331 4.320 0.000 0.000 0.279 601 K C -0.649 175.999 176.600 0.081 0.000 0.993 601 K CA 0.157 56.494 56.287 0.083 0.000 1.030 601 K CB 0.279 32.851 32.500 0.119 0.000 0.891 601 K HN 0.493 nan 8.250 nan 0.000 0.488 602 I N 3.121 123.729 120.570 0.064 0.000 2.378 602 I HA 0.086 4.256 4.170 0.000 0.000 0.291 602 I C -0.169 175.978 176.117 0.051 0.000 0.992 602 I CA -0.685 60.646 61.300 0.052 0.000 1.154 602 I CB 2.049 40.069 38.000 0.034 0.000 1.315 602 I HN 0.544 nan 8.210 nan 0.000 0.448 603 S N 7.236 122.968 115.700 0.053 0.000 2.523 603 S HA 0.411 4.881 4.470 0.000 0.000 0.275 603 S C 0.103 174.729 174.600 0.043 0.000 1.281 603 S CA -0.495 57.738 58.200 0.055 0.000 1.050 603 S CB 0.647 63.880 63.200 0.055 0.000 0.937 603 S HN 0.408 nan 8.310 nan 0.000 0.492 604 M N 4.177 123.796 119.600 0.031 0.000 2.628 604 M HA 0.220 4.700 4.480 0.000 0.000 0.327 604 M C -0.632 175.738 176.300 0.117 0.000 1.223 604 M CA -0.786 54.512 55.300 -0.002 0.000 1.221 604 M CB -0.398 32.065 32.600 -0.228 0.000 1.202 604 M HN 0.561 nan 8.290 nan 0.000 0.473 605 D N 0.734 121.209 120.400 0.126 0.000 2.348 605 D HA 0.233 4.873 4.640 0.000 0.000 0.249 605 D C 1.065 177.441 176.300 0.126 0.000 1.110 605 D CA -0.687 53.379 54.000 0.110 0.000 0.967 605 D CB 1.441 42.284 40.800 0.073 0.000 1.139 605 D HN 0.515 nan 8.370 nan 0.000 0.466 606 M N 0.342 119.985 119.600 0.072 0.000 2.447 606 M HA 0.125 4.605 4.480 0.000 0.000 0.266 606 M C 1.155 177.474 176.300 0.032 0.000 1.120 606 M CA 1.092 56.412 55.300 0.034 0.000 1.166 606 M CB 0.028 32.629 32.600 0.003 0.000 1.349 606 M HN 0.535 nan 8.290 nan 0.000 0.463 607 A N 0.627 123.466 122.820 0.033 0.000 1.969 607 A HA 0.652 4.972 4.320 0.000 0.000 0.205 607 A C 0.904 178.508 177.584 0.032 0.000 1.364 607 A CA 0.904 52.957 52.037 0.026 0.000 0.756 607 A CB -0.300 18.711 19.000 0.018 0.000 0.988 607 A HN 0.971 nan 8.150 nan 0.000 0.490 608 A N 0.000 122.842 122.820 0.036 0.000 2.254 608 A HA 0.000 4.320 4.320 0.000 0.000 0.244 608 A CA 0.000 52.059 52.037 0.037 0.000 0.836 608 A CB 0.000 19.021 19.000 0.035 0.000 0.831 608 A HN 0.000 nan 8.150 nan 0.000 0.486