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 3d3j_1_A DATA FIRST_RESID 258 DATA SEQUENCE YRRIIVPXXX SKEFCTDSGL VVPSISYELH KKLLSVAEKH GLTLERRLEM DATA SEQUENCE TGVCASQMAL TLLGXXXXXX XXXXXQRPTV ALLCGPHVKG AQGISCGRHL DATA SEQUENCE ANHDVQVILF LPNFVKMLES ITNELSLFSK TQGQQVSSLK DLPTSPVDLV DATA SEQUENCE INCLDCPENV FLRDQPWYKA AVAWANQNRA PVLSIDPPVH XXXXXIDAKW DATA SEQUENCE SLALGLPLPL GEHAGRIYLC DIGIPQQVFQ EVGINYHSPF GCKFVIPLHS 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 258 Y HA 0.000 nan 4.550 nan 0.000 0.201 258 Y C 0.000 175.879 175.900 -0.036 0.000 1.272 258 Y CA 0.000 58.080 58.100 -0.033 0.000 1.940 258 Y CB 0.000 38.440 38.460 -0.033 0.000 1.050 259 R N 1.609 122.151 120.500 0.070 0.000 2.235 259 R HA 0.463 4.806 4.340 0.005 0.000 0.338 259 R C 0.297 176.524 176.300 -0.122 0.000 1.087 259 R CA -0.673 55.413 56.100 -0.024 0.000 0.948 259 R CB 0.879 31.217 30.300 0.063 0.000 1.099 259 R HN 0.482 nan 8.270 nan 0.000 0.483 260 R N 1.843 122.212 120.500 -0.219 0.000 2.146 260 R HA 0.222 4.564 4.340 0.005 0.000 0.206 260 R C 0.624 176.905 176.300 -0.032 0.000 1.049 260 R CA 0.576 56.572 56.100 -0.174 0.000 1.029 260 R CB 0.173 30.303 30.300 -0.283 0.000 0.949 260 R HN 0.426 nan 8.270 nan 0.000 0.471 261 I N 1.936 122.451 120.570 -0.091 0.000 2.342 261 I HA 0.216 4.389 4.170 0.005 0.000 0.291 261 I C -0.357 175.755 176.117 -0.008 0.000 1.010 261 I CA -0.505 60.753 61.300 -0.069 0.000 1.308 261 I CB 1.073 39.023 38.000 -0.084 0.000 1.400 261 I HN -0.196 nan 8.210 nan 0.000 0.488 262 I N 7.138 127.716 120.570 0.014 0.000 2.436 262 I HA 0.338 4.511 4.170 0.005 0.000 0.289 262 I C -0.316 175.828 176.117 0.046 0.000 1.010 262 I CA -0.555 60.764 61.300 0.032 0.000 1.098 262 I CB 1.998 40.020 38.000 0.038 0.000 1.266 262 I HN 0.268 nan 8.210 nan 0.000 0.434 263 V N 4.794 124.738 119.914 0.050 0.000 2.667 263 V HA 0.778 4.901 4.120 0.005 0.000 0.308 263 V C -2.050 174.073 176.094 0.048 0.000 1.048 263 V CA -1.304 61.032 62.300 0.060 0.000 0.928 263 V CB 0.827 32.693 31.823 0.072 0.000 1.004 263 V HN 0.676 nan 8.190 nan 0.000 0.444 269 K N 0.407 120.747 120.400 -0.100 0.000 2.219 269 K HA 0.437 4.760 4.320 0.005 0.000 0.258 269 K C -0.442 175.951 176.600 -0.346 0.000 1.008 269 K CA -0.238 55.888 56.287 -0.267 0.000 0.928 269 K CB 0.342 32.603 32.500 -0.398 0.000 0.983 269 K HN 0.604 nan 8.250 nan 0.000 0.484 270 E N 1.658 121.555 120.200 -0.504 0.000 2.265 270 E HA 0.223 4.575 4.350 0.005 0.000 0.262 270 E C -1.300 175.013 176.600 -0.479 0.000 0.889 270 E CA -0.379 55.795 56.400 -0.376 0.000 0.789 270 E CB 1.020 30.620 29.700 -0.165 0.000 1.221 270 E HN 0.253 nan 8.360 nan 0.000 0.414 271 F N 1.398 121.339 119.950 -0.015 0.000 2.450 271 F HA 0.538 5.068 4.527 0.005 0.000 0.328 271 F C 0.516 176.293 175.800 -0.038 0.000 1.068 271 F CA -0.690 57.292 58.000 -0.031 0.000 1.007 271 F CB 1.026 39.990 39.000 -0.060 0.000 1.251 271 F HN 0.412 nan 8.300 nan 0.000 0.492 272 C N -1.233 118.170 119.300 0.171 0.000 2.802 272 C HA 0.832 5.295 4.460 0.005 0.000 0.307 272 C C 0.120 175.142 174.990 0.053 0.000 1.222 272 C CA -0.984 58.090 59.018 0.092 0.000 1.580 272 C CB 0.748 28.542 27.740 0.090 0.000 2.119 272 C HN 0.986 nan 8.230 nan 0.000 0.479 273 T N -1.931 112.628 114.554 0.008 0.000 2.824 273 T HA 0.279 4.632 4.350 0.005 0.000 0.277 273 T C 0.619 175.393 174.700 0.123 0.000 0.975 273 T CA 0.001 62.083 62.100 -0.031 0.000 0.966 273 T CB 0.488 69.310 68.868 -0.077 0.000 1.054 273 T HN 0.669 nan 8.240 nan 0.000 0.533 274 D N 0.623 121.109 120.400 0.143 0.000 2.182 274 D HA -0.110 4.533 4.640 0.005 0.000 0.201 274 D C 2.246 178.592 176.300 0.077 0.000 0.986 274 D CA 1.859 55.962 54.000 0.173 0.000 0.847 274 D CB -0.374 40.502 40.800 0.127 0.000 0.942 274 D HN 0.726 nan 8.370 nan 0.000 0.467 275 S N -1.251 114.472 115.700 0.040 0.000 2.562 275 S HA 0.235 4.708 4.470 0.005 0.000 0.221 275 S C 1.735 176.343 174.600 0.013 0.000 0.975 275 S CA 0.736 58.946 58.200 0.015 0.000 0.918 275 S CB 0.504 63.700 63.200 -0.008 0.000 0.772 275 S HN 0.307 nan 8.310 nan 0.000 0.531 276 G N 0.831 109.648 108.800 0.028 0.000 2.176 276 G HA2 -0.230 3.733 3.960 0.005 0.000 0.253 276 G HA3 -0.230 3.733 3.960 0.005 0.000 0.253 276 G C -0.035 174.865 174.900 0.000 0.000 0.979 276 G CA 0.089 45.206 45.100 0.029 0.000 0.641 276 G HN 0.537 nan 8.290 nan 0.000 0.530 277 L N 0.945 122.142 121.223 -0.042 0.000 2.490 277 L HA 0.314 4.657 4.340 0.005 0.000 0.274 277 L C 0.990 177.818 176.870 -0.069 0.000 1.201 277 L CA -0.279 54.502 54.840 -0.099 0.000 0.869 277 L CB 0.954 42.921 42.059 -0.153 0.000 1.123 277 L HN -0.015 nan 8.230 nan 0.000 0.484 278 V N 4.830 124.702 119.914 -0.070 0.000 2.408 278 V HA 0.166 4.289 4.120 0.005 0.000 0.267 278 V C 0.116 176.185 176.094 -0.042 0.000 1.047 278 V CA -0.370 61.911 62.300 -0.031 0.000 0.937 278 V CB 1.443 33.258 31.823 -0.013 0.000 0.999 278 V HN 0.492 nan 8.190 nan 0.000 0.472 279 V N 8.549 128.464 119.914 0.001 0.000 2.334 279 V HA 0.652 4.775 4.120 0.005 0.000 0.281 279 V C -2.215 173.955 176.094 0.127 0.000 1.016 279 V CA -1.962 60.353 62.300 0.024 0.000 0.832 279 V CB 1.983 33.791 31.823 -0.025 0.000 0.999 279 V HN 0.761 nan 8.190 nan 0.000 0.439 280 P HA 0.342 nan 4.420 nan 0.000 0.278 280 P C -0.388 177.025 177.300 0.189 0.000 1.258 280 P CA -0.170 62.989 63.100 0.098 0.000 0.811 280 P CB 1.317 33.050 31.700 0.055 0.000 1.063 281 S N 0.609 116.409 115.700 0.167 0.000 2.632 281 S HA 0.674 5.146 4.470 0.005 0.000 0.271 281 S C 0.387 175.088 174.600 0.169 0.000 1.260 281 S CA -0.615 57.728 58.200 0.239 0.000 1.010 281 S CB -0.021 63.316 63.200 0.228 0.000 0.965 281 S HN 0.478 nan 8.310 nan 0.000 0.534 282 I N -1.266 119.417 120.570 0.189 0.000 2.730 282 I HA 0.639 4.812 4.170 0.005 0.000 0.298 282 I C -0.027 176.191 176.117 0.167 0.000 1.089 282 I CA -1.104 60.296 61.300 0.166 0.000 1.041 282 I CB 2.186 40.298 38.000 0.185 0.000 1.235 282 I HN 0.759 nan 8.210 nan 0.000 0.423 283 S N 3.077 118.861 115.700 0.140 0.000 2.576 283 S HA 0.020 4.493 4.470 0.005 0.000 0.272 283 S C 0.832 175.542 174.600 0.184 0.000 1.352 283 S CA -0.069 58.220 58.200 0.148 0.000 1.021 283 S CB 0.452 63.720 63.200 0.113 0.000 0.887 283 S HN 0.823 nan 8.310 nan 0.000 0.542 284 Y N 1.670 122.015 120.300 0.075 0.000 2.165 284 Y HA -0.139 4.414 4.550 0.005 0.000 0.286 284 Y C 2.121 178.081 175.900 0.100 0.000 1.155 284 Y CA 2.355 60.496 58.100 0.068 0.000 1.164 284 Y CB -0.662 37.815 38.460 0.028 0.000 0.978 284 Y HN 0.808 nan 8.280 nan 0.000 0.513 285 E N 0.058 120.214 120.200 -0.073 0.000 2.077 285 E HA -0.175 4.178 4.350 0.005 0.000 0.193 285 E C 2.053 178.589 176.600 -0.107 0.000 0.989 285 E CA 1.277 57.583 56.400 -0.156 0.000 0.800 285 E CB -0.686 29.001 29.700 -0.021 0.000 0.746 285 E HN 0.469 nan 8.360 nan 0.000 0.452 286 L N 0.412 121.626 121.223 -0.014 0.000 2.083 286 L HA -0.173 4.170 4.340 0.005 0.000 0.209 286 L C 2.231 179.098 176.870 -0.005 0.000 1.083 286 L CA 1.880 56.722 54.840 0.005 0.000 0.752 286 L CB -0.540 41.550 42.059 0.052 0.000 0.899 286 L HN 0.322 nan 8.230 nan 0.000 0.433 287 H N -0.238 118.789 119.070 -0.071 0.000 2.357 287 H HA -0.176 4.383 4.556 0.005 0.000 0.301 287 H C 2.196 177.441 175.328 -0.140 0.000 1.082 287 H CA 1.943 57.951 56.048 -0.066 0.000 1.342 287 H CB 0.338 30.098 29.762 -0.003 0.000 1.389 287 H HN 0.344 nan 8.280 nan 0.000 0.511 288 K N 0.800 121.117 120.400 -0.138 0.000 2.057 288 K HA -0.125 4.198 4.320 0.005 0.000 0.206 288 K C 2.395 178.903 176.600 -0.153 0.000 1.050 288 K CA 1.065 57.237 56.287 -0.192 0.000 0.935 288 K CB 0.075 32.352 32.500 -0.371 0.000 0.715 288 K HN 0.127 nan 8.250 nan 0.000 0.439 289 K N 0.692 121.008 120.400 -0.139 0.000 2.097 289 K HA -0.148 4.174 4.320 0.005 0.000 0.205 289 K C 2.163 178.688 176.600 -0.125 0.000 1.050 289 K CA 0.945 57.168 56.287 -0.105 0.000 0.938 289 K CB -0.092 32.363 32.500 -0.076 0.000 0.718 289 K HN 0.061 nan 8.250 nan 0.000 0.442 290 L N 0.982 122.104 121.223 -0.167 0.000 2.042 290 L HA -0.163 4.180 4.340 0.005 0.000 0.210 290 L C 1.851 178.566 176.870 -0.258 0.000 1.076 290 L CA 1.473 56.169 54.840 -0.241 0.000 0.749 290 L CB -0.383 41.493 42.059 -0.305 0.000 0.893 290 L HN 0.140 nan 8.230 nan 0.000 0.432 291 L N -0.822 120.252 121.223 -0.249 0.000 2.141 291 L HA -0.135 4.208 4.340 0.005 0.000 0.209 291 L C 2.780 179.580 176.870 -0.117 0.000 1.094 291 L CA 1.892 56.620 54.840 -0.186 0.000 0.763 291 L CB -0.979 40.992 42.059 -0.147 0.000 0.908 291 L HN 0.449 nan 8.230 nan 0.000 0.437 292 S N -1.547 114.091 115.700 -0.103 0.000 2.428 292 S HA -0.087 4.386 4.470 0.005 0.000 0.230 292 S C 1.959 176.524 174.600 -0.058 0.000 1.014 292 S CA 1.061 59.219 58.200 -0.069 0.000 0.957 292 S CB -0.032 63.130 63.200 -0.063 0.000 0.784 292 S HN 0.192 nan 8.310 nan 0.000 0.499 293 V N 1.854 121.729 119.914 -0.065 0.000 2.346 293 V HA 0.028 4.151 4.120 0.005 0.000 0.244 293 V C 2.905 179.017 176.094 0.030 0.000 1.037 293 V CA 1.452 63.748 62.300 -0.007 0.000 1.029 293 V CB -1.283 30.525 31.823 -0.024 0.000 0.663 293 V HN 0.575 nan 8.190 nan 0.000 0.454 294 A N -0.362 122.419 122.820 -0.064 0.000 1.892 294 A HA -0.316 4.007 4.320 0.005 0.000 0.218 294 A C 2.248 179.824 177.584 -0.014 0.000 1.188 294 A CA 2.294 54.293 52.037 -0.062 0.000 0.631 294 A CB -0.565 18.350 19.000 -0.142 0.000 0.822 294 A HN 0.604 nan 8.150 nan 0.000 0.447 295 E N -0.548 119.631 120.200 -0.034 0.000 2.150 295 E HA -0.164 4.189 4.350 0.005 0.000 0.193 295 E C 1.999 178.578 176.600 -0.034 0.000 0.985 295 E CA 1.083 57.467 56.400 -0.028 0.000 0.814 295 E CB -0.056 29.625 29.700 -0.031 0.000 0.752 295 E HN 0.592 nan 8.360 nan 0.000 0.466 296 K N -0.423 119.947 120.400 -0.051 0.000 2.103 296 K HA -0.082 4.241 4.320 0.005 0.000 0.204 296 K C 1.422 177.919 176.600 -0.173 0.000 1.052 296 K CA 0.733 56.950 56.287 -0.117 0.000 0.945 296 K CB 0.014 32.422 32.500 -0.153 0.000 0.722 296 K HN 0.240 nan 8.250 nan 0.000 0.443 297 H N -0.956 118.083 119.070 -0.052 0.000 2.592 297 H HA 0.077 4.635 4.556 0.005 0.000 0.291 297 H C 1.110 176.414 175.328 -0.040 0.000 1.052 297 H CA 0.898 56.918 56.048 -0.047 0.000 1.175 297 H CB 0.800 30.526 29.762 -0.059 0.000 1.378 297 H HN 0.535 nan 8.280 nan 0.000 0.576 298 G N 0.661 109.481 108.800 0.033 0.000 2.561 298 G HA2 -0.257 3.706 3.960 0.005 0.000 0.203 298 G HA3 -0.257 3.706 3.960 0.005 0.000 0.203 298 G C 0.216 175.121 174.900 0.009 0.000 1.101 298 G CA -0.234 44.877 45.100 0.019 0.000 0.711 298 G HN 0.266 nan 8.290 nan 0.000 0.511 299 L N 4.342 125.569 121.223 0.007 0.000 2.617 299 L HA 0.482 4.824 4.340 0.005 0.000 0.282 299 L C 1.540 178.406 176.870 -0.007 0.000 1.174 299 L CA 0.883 55.721 54.840 -0.004 0.000 1.016 299 L CB -0.655 41.392 42.059 -0.020 0.000 1.337 299 L HN 0.614 nan 8.230 nan 0.000 0.460 300 T N 0.615 115.168 114.554 -0.000 0.000 2.701 300 T HA 0.055 4.407 4.350 0.005 0.000 0.303 300 T C 1.237 175.940 174.700 0.006 0.000 1.030 300 T CA -0.241 61.860 62.100 0.001 0.000 1.010 300 T CB 0.619 69.489 68.868 0.004 0.000 1.007 300 T HN 0.475 nan 8.240 nan 0.000 0.532 301 L N 1.002 122.231 121.223 0.009 0.000 2.017 301 L HA -0.048 4.295 4.340 0.005 0.000 0.208 301 L C 2.700 179.587 176.870 0.028 0.000 1.073 301 L CA 2.266 57.117 54.840 0.019 0.000 0.745 301 L CB -1.277 40.794 42.059 0.021 0.000 0.894 301 L HN 0.952 nan 8.230 nan 0.000 0.432 302 E N -1.231 118.985 120.200 0.026 0.000 2.268 302 E HA -0.221 4.132 4.350 0.005 0.000 0.195 302 E C 2.169 178.790 176.600 0.036 0.000 0.995 302 E CA 0.770 57.189 56.400 0.033 0.000 0.836 302 E CB -0.332 29.385 29.700 0.027 0.000 0.763 302 E HN 0.503 nan 8.360 nan 0.000 0.491 303 R N 0.561 121.078 120.500 0.028 0.000 2.062 303 R HA 0.068 4.411 4.340 0.005 0.000 0.229 303 R C 2.545 178.864 176.300 0.032 0.000 1.128 303 R CA 1.251 57.368 56.100 0.028 0.000 0.960 303 R CB -0.058 30.253 30.300 0.018 0.000 0.855 303 R HN 0.152 nan 8.270 nan 0.000 0.432 304 R N 0.521 121.039 120.500 0.029 0.000 2.081 304 R HA -0.075 4.268 4.340 0.005 0.000 0.235 304 R C 2.375 178.707 176.300 0.053 0.000 1.131 304 R CA 1.114 57.235 56.100 0.035 0.000 0.960 304 R CB -0.401 29.917 30.300 0.029 0.000 0.856 304 R HN 0.222 nan 8.270 nan 0.000 0.436 305 L N 0.522 121.780 121.223 0.058 0.000 2.042 305 L HA -0.200 4.143 4.340 0.005 0.000 0.210 305 L C 2.521 179.450 176.870 0.097 0.000 1.076 305 L CA 1.288 56.173 54.840 0.075 0.000 0.749 305 L CB -0.399 41.701 42.059 0.068 0.000 0.893 305 L HN 0.165 nan 8.230 nan 0.000 0.432 306 E N 0.367 120.623 120.200 0.093 0.000 2.051 306 E HA -0.270 4.083 4.350 0.005 0.000 0.192 306 E C 2.195 178.847 176.600 0.088 0.000 0.991 306 E CA 1.581 58.062 56.400 0.134 0.000 0.799 306 E CB -0.182 29.579 29.700 0.101 0.000 0.748 306 E HN 0.302 nan 8.360 nan 0.000 0.449 307 M N -0.524 119.101 119.600 0.040 0.000 2.099 307 M HA -0.159 4.324 4.480 0.005 0.000 0.262 307 M C 1.917 178.216 176.300 -0.001 0.000 1.067 307 M CA 2.021 57.320 55.300 -0.001 0.000 1.124 307 M CB -0.287 32.326 32.600 0.023 0.000 1.353 307 M HN 0.086 nan 8.290 nan 0.000 0.410 308 T N 0.392 114.971 114.554 0.041 0.000 2.699 308 T HA -0.132 4.221 4.350 0.005 0.000 0.268 308 T C 1.639 176.369 174.700 0.049 0.000 1.036 308 T CA 1.554 63.688 62.100 0.056 0.000 1.147 308 T CB -1.103 67.814 68.868 0.080 0.000 0.862 308 T HN 0.709 nan 8.240 nan 0.000 0.446 309 G N 1.172 110.023 108.800 0.086 0.000 2.514 309 G HA2 -0.221 3.742 3.960 0.005 0.000 0.217 309 G HA3 -0.221 3.742 3.960 0.005 0.000 0.217 309 G C 1.715 176.598 174.900 -0.028 0.000 1.198 309 G CA 1.077 46.282 45.100 0.174 0.000 0.780 309 G HN 0.425 nan 8.290 nan 0.000 0.565 310 V N 0.349 120.055 119.914 -0.346 0.000 2.233 310 V HA -0.257 3.866 4.120 0.005 0.000 0.247 310 V C 3.123 179.064 176.094 -0.255 0.000 1.050 310 V CA 2.070 64.054 62.300 -0.528 0.000 1.010 310 V CB -0.756 30.784 31.823 -0.472 0.000 0.637 310 V HN 0.536 nan 8.190 nan 0.000 0.444 311 C N -0.080 119.127 119.300 -0.155 0.000 2.440 311 C HA -0.029 4.434 4.460 0.005 0.000 0.278 311 C C 3.057 178.014 174.990 -0.055 0.000 1.295 311 C CA 0.584 59.550 59.018 -0.087 0.000 1.738 311 C CB -1.358 26.384 27.740 0.002 0.000 1.987 311 C HN 0.653 nan 8.230 nan 0.000 0.492 312 A N 1.341 124.144 122.820 -0.028 0.000 1.933 312 A HA -0.158 4.165 4.320 0.005 0.000 0.218 312 A C 2.303 179.861 177.584 -0.043 0.000 1.175 312 A CA 2.326 54.354 52.037 -0.014 0.000 0.628 312 A CB -0.806 18.214 19.000 0.032 0.000 0.814 312 A HN 0.705 nan 8.150 nan 0.000 0.444 313 S N -0.585 115.089 115.700 -0.044 0.000 2.383 313 S HA -0.224 4.249 4.470 0.005 0.000 0.227 313 S C 1.960 176.489 174.600 -0.119 0.000 1.026 313 S CA 1.319 59.492 58.200 -0.046 0.000 0.981 313 S CB -0.546 62.660 63.200 0.010 0.000 0.818 313 S HN 0.656 nan 8.310 nan 0.000 0.472 314 Q N 0.130 119.840 119.800 -0.151 0.000 2.124 314 Q HA -0.036 4.307 4.340 0.005 0.000 0.202 314 Q C 2.284 178.189 176.000 -0.159 0.000 0.977 314 Q CA 1.617 57.318 55.803 -0.171 0.000 0.850 314 Q CB -0.266 28.372 28.738 -0.166 0.000 0.901 314 Q HN 0.653 nan 8.270 nan 0.000 0.429 315 M N -0.138 119.370 119.600 -0.155 0.000 2.098 315 M HA -0.136 4.347 4.480 0.005 0.000 0.262 315 M C 2.156 178.292 176.300 -0.273 0.000 1.072 315 M CA 1.567 56.733 55.300 -0.223 0.000 1.133 315 M CB -0.174 32.287 32.600 -0.233 0.000 1.344 315 M HN 0.241 nan 8.290 nan 0.000 0.414 316 A N 0.836 123.531 122.820 -0.209 0.000 1.917 316 A HA -0.215 4.108 4.320 0.005 0.000 0.219 316 A C 2.022 179.496 177.584 -0.183 0.000 1.182 316 A CA 1.730 53.650 52.037 -0.193 0.000 0.633 316 A CB -1.159 17.786 19.000 -0.091 0.000 0.819 316 A HN 0.608 nan 8.150 nan 0.000 0.448 317 L N -1.013 120.116 121.223 -0.157 0.000 2.046 317 L HA -0.156 4.187 4.340 0.005 0.000 0.208 317 L C 2.805 179.587 176.870 -0.146 0.000 1.077 317 L CA 1.742 56.499 54.840 -0.138 0.000 0.747 317 L CB -0.757 41.207 42.059 -0.159 0.000 0.896 317 L HN 0.368 nan 8.230 nan 0.000 0.432 318 T N 0.281 114.729 114.554 -0.177 0.000 2.788 318 T HA -0.159 4.194 4.350 0.005 0.000 0.268 318 T C 1.885 176.461 174.700 -0.207 0.000 1.044 318 T CA 1.225 63.222 62.100 -0.171 0.000 1.139 318 T CB -0.217 68.541 68.868 -0.183 0.000 0.867 318 T HN 0.221 nan 8.240 nan 0.000 0.454 319 L N 0.244 121.277 121.223 -0.317 0.000 2.217 319 L HA 0.071 4.414 4.340 0.005 0.000 0.211 319 L C 2.286 179.029 176.870 -0.210 0.000 1.107 319 L CA 0.753 55.348 54.840 -0.409 0.000 0.783 319 L CB -0.561 41.039 42.059 -0.764 0.000 0.919 319 L HN 0.241 nan 8.230 nan 0.000 0.442 320 L N -0.669 120.467 121.223 -0.145 0.000 2.217 320 L HA 0.122 4.465 4.340 0.005 0.000 0.211 320 L C 1.044 177.890 176.870 -0.039 0.000 1.107 320 L CA 0.590 55.392 54.840 -0.064 0.000 0.783 320 L CB -0.307 41.725 42.059 -0.046 0.000 0.919 320 L HN 0.429 nan 8.230 nan 0.000 0.442 334 R N 1.837 122.350 120.500 0.021 0.000 2.570 334 R HA 0.277 4.620 4.340 0.005 0.000 0.277 334 R C -2.026 174.293 176.300 0.031 0.000 1.039 334 R CA -0.413 55.702 56.100 0.024 0.000 1.065 334 R CB 0.003 30.317 30.300 0.023 0.000 0.964 334 R HN 0.453 nan 8.270 nan 0.000 0.428 335 P HA 0.095 nan 4.420 nan 0.000 0.272 335 P C -0.940 176.390 177.300 0.050 0.000 1.230 335 P CA -0.262 62.861 63.100 0.039 0.000 0.788 335 P CB 0.944 32.664 31.700 0.033 0.000 0.949 336 T N 0.590 115.181 114.554 0.063 0.000 2.792 336 T HA 0.414 4.767 4.350 0.005 0.000 0.280 336 T C -0.272 174.487 174.700 0.097 0.000 0.990 336 T CA -0.500 61.648 62.100 0.079 0.000 0.960 336 T CB 1.087 70.007 68.868 0.087 0.000 0.939 336 T HN 0.102 nan 8.240 nan 0.000 0.439 337 V N 2.490 122.467 119.914 0.104 0.000 2.448 337 V HA 0.734 4.857 4.120 0.005 0.000 0.295 337 V C 0.178 176.354 176.094 0.137 0.000 1.025 337 V CA -1.006 61.367 62.300 0.120 0.000 0.859 337 V CB 1.499 33.385 31.823 0.104 0.000 0.988 337 V HN 1.114 nan 8.190 nan 0.000 0.431 338 A N 5.989 128.909 122.820 0.168 0.000 2.301 338 A HA 0.770 5.092 4.320 0.005 0.000 0.298 338 A C -0.794 176.872 177.584 0.136 0.000 1.185 338 A CA -0.388 51.740 52.037 0.152 0.000 0.830 338 A CB 0.594 19.747 19.000 0.254 0.000 1.112 338 A HN 0.624 nan 8.150 nan 0.000 0.508 339 L N 3.947 125.224 121.223 0.090 0.000 2.345 339 L HA 0.382 4.725 4.340 0.005 0.000 0.274 339 L C -0.862 176.065 176.870 0.095 0.000 0.999 339 L CA -0.055 54.838 54.840 0.088 0.000 0.849 339 L CB 0.962 43.054 42.059 0.054 0.000 1.220 339 L HN 0.675 nan 8.230 nan 0.000 0.422 340 L N 4.396 125.705 121.223 0.142 0.000 2.287 340 L HA 0.416 4.758 4.340 0.005 0.000 0.280 340 L C -0.376 176.606 176.870 0.187 0.000 1.055 340 L CA -0.283 54.693 54.840 0.226 0.000 0.863 340 L CB 0.969 43.162 42.059 0.224 0.000 1.245 340 L HN 0.523 nan 8.230 nan 0.000 0.432 341 C N 1.733 121.089 119.300 0.093 0.000 2.435 341 C HA 0.827 5.290 4.460 0.005 0.000 0.333 341 C C 1.056 175.988 174.990 -0.097 0.000 1.202 341 C CA -0.654 58.359 59.018 -0.008 0.000 1.830 341 C CB 1.312 28.984 27.740 -0.113 0.000 2.326 341 C HN 0.873 nan 8.230 nan 0.000 0.507 342 G N 1.313 110.006 108.800 -0.179 0.000 2.491 342 G HA2 0.651 4.614 3.960 0.005 0.000 0.327 342 G HA3 0.651 4.614 3.960 0.005 0.000 0.327 342 G C -2.671 171.716 174.900 -0.855 0.000 1.189 342 G CA -0.975 43.865 45.100 -0.433 0.000 0.956 342 G HN 0.534 nan 8.290 nan 0.000 0.491 343 P HA 0.211 nan 4.420 nan 0.000 0.218 343 P C -1.038 175.907 177.300 -0.591 0.000 1.793 343 P CA -0.002 62.623 63.100 -0.792 0.000 0.941 343 P CB -0.471 30.679 31.700 -0.917 0.000 1.919 344 H N -3.757 115.197 119.070 -0.193 0.000 2.960 344 H HA 0.260 4.819 4.556 0.005 0.000 0.323 344 H C 0.579 175.878 175.328 -0.048 0.000 1.326 344 H CA -1.037 54.950 56.048 -0.102 0.000 1.124 344 H CB 0.051 29.796 29.762 -0.030 0.000 1.853 344 H HN -0.274 nan 8.280 nan 0.000 0.536 345 V N 0.247 120.274 119.914 0.189 0.000 2.594 345 V HA -0.185 3.938 4.120 0.005 0.000 0.253 345 V C 1.733 177.928 176.094 0.169 0.000 1.069 345 V CA 2.154 64.533 62.300 0.131 0.000 1.082 345 V CB -0.707 31.178 31.823 0.102 0.000 0.680 345 V HN 0.699 nan 8.190 nan 0.000 0.469 346 K N 0.362 120.928 120.400 0.275 0.000 2.097 346 K HA 0.022 4.345 4.320 0.005 0.000 0.205 346 K C 2.047 178.788 176.600 0.236 0.000 1.050 346 K CA 1.254 57.689 56.287 0.247 0.000 0.938 346 K CB -0.952 31.664 32.500 0.194 0.000 0.718 346 K HN 0.544 nan 8.250 nan 0.000 0.442 347 G N 0.287 109.233 108.800 0.242 0.000 2.421 347 G HA2 -0.253 3.710 3.960 0.005 0.000 0.216 347 G HA3 -0.253 3.710 3.960 0.005 0.000 0.216 347 G C 1.619 176.511 174.900 -0.013 0.000 1.171 347 G CA 0.930 46.024 45.100 -0.009 0.000 0.775 347 G HN 0.362 nan 8.290 nan 0.000 0.543 348 A N 0.450 123.269 122.820 -0.001 0.000 1.940 348 A HA -0.125 4.198 4.320 0.005 0.000 0.219 348 A C 2.326 179.936 177.584 0.044 0.000 1.176 348 A CA 2.041 54.082 52.037 0.007 0.000 0.631 348 A CB -0.450 18.561 19.000 0.019 0.000 0.814 348 A HN 0.485 nan 8.150 nan 0.000 0.446 349 Q N -0.817 119.027 119.800 0.073 0.000 2.030 349 Q HA -0.149 4.194 4.340 0.005 0.000 0.204 349 Q C 2.271 178.324 176.000 0.088 0.000 0.986 349 Q CA 1.414 57.271 55.803 0.089 0.000 0.843 349 Q CB -0.577 28.224 28.738 0.104 0.000 0.904 349 Q HN 0.682 nan 8.270 nan 0.000 0.420 350 G N 1.010 109.857 108.800 0.078 0.000 2.440 350 G HA2 -0.258 3.705 3.960 0.005 0.000 0.218 350 G HA3 -0.258 3.705 3.960 0.005 0.000 0.218 350 G C 1.406 176.338 174.900 0.055 0.000 1.154 350 G CA 0.986 46.129 45.100 0.071 0.000 0.767 350 G HN 0.244 nan 8.290 nan 0.000 0.552 351 I N 0.656 121.232 120.570 0.009 0.000 2.179 351 I HA -0.195 3.978 4.170 0.005 0.000 0.242 351 I C 3.006 179.189 176.117 0.111 0.000 1.088 351 I CA 1.405 62.695 61.300 -0.016 0.000 1.357 351 I CB -0.372 37.578 38.000 -0.082 0.000 1.051 351 I HN 0.260 nan 8.210 nan 0.000 0.409 352 S N -0.103 115.659 115.700 0.104 0.000 2.359 352 S HA -0.291 4.182 4.470 0.005 0.000 0.224 352 S C 2.325 177.053 174.600 0.213 0.000 1.035 352 S CA 1.878 60.159 58.200 0.135 0.000 1.018 352 S CB -0.621 62.665 63.200 0.144 0.000 0.876 352 S HN 0.644 nan 8.310 nan 0.000 0.448 353 C N 1.218 120.634 119.300 0.195 0.000 2.436 353 C HA 0.064 4.527 4.460 0.005 0.000 0.277 353 C C 2.873 177.984 174.990 0.202 0.000 1.241 353 C CA 1.185 60.322 59.018 0.199 0.000 1.721 353 C CB -1.854 25.963 27.740 0.128 0.000 2.043 353 C HN 0.704 nan 8.230 nan 0.000 0.472 354 G N 0.132 109.052 108.800 0.200 0.000 2.476 354 G HA2 -0.325 3.638 3.960 0.005 0.000 0.218 354 G HA3 -0.325 3.638 3.960 0.005 0.000 0.218 354 G C 1.804 176.879 174.900 0.292 0.000 1.164 354 G CA 1.116 46.385 45.100 0.281 0.000 0.768 354 G HN 0.753 nan 8.290 nan 0.000 0.560 355 R N -0.556 120.105 120.500 0.268 0.000 2.091 355 R HA -0.148 4.195 4.340 0.005 0.000 0.238 355 R C 2.375 178.621 176.300 -0.090 0.000 1.136 355 R CA 1.659 57.758 56.100 -0.002 0.000 0.959 355 R CB -0.507 29.767 30.300 -0.043 0.000 0.856 355 R HN 0.451 nan 8.270 nan 0.000 0.437 356 H N 0.459 119.577 119.070 0.080 0.000 2.389 356 H HA -0.088 4.471 4.556 0.005 0.000 0.299 356 H C 2.221 177.638 175.328 0.148 0.000 1.081 356 H CA 1.716 57.823 56.048 0.097 0.000 1.345 356 H CB -0.100 29.711 29.762 0.081 0.000 1.393 356 H HN 0.251 nan 8.280 nan 0.000 0.520 357 L N 0.143 121.494 121.223 0.214 0.000 2.017 357 L HA -0.132 4.211 4.340 0.005 0.000 0.208 357 L C 2.930 179.868 176.870 0.114 0.000 1.073 357 L CA 1.003 55.935 54.840 0.153 0.000 0.745 357 L CB -0.530 41.595 42.059 0.111 0.000 0.894 357 L HN 0.181 nan 8.230 nan 0.000 0.432 358 A N 0.117 122.960 122.820 0.039 0.000 1.978 358 A HA -0.224 4.099 4.320 0.005 0.000 0.220 358 A C 2.047 179.591 177.584 -0.066 0.000 1.170 358 A CA 1.873 53.878 52.037 -0.053 0.000 0.636 358 A CB -0.597 18.274 19.000 -0.216 0.000 0.810 358 A HN 0.438 nan 8.150 nan 0.000 0.448 359 N N -0.103 118.563 118.700 -0.056 0.000 2.149 359 N HA -0.122 4.621 4.740 0.005 0.000 0.188 359 N C 0.774 176.176 175.510 -0.179 0.000 1.019 359 N CA 1.116 54.093 53.050 -0.122 0.000 0.857 359 N CB -0.454 37.964 38.487 -0.115 0.000 0.997 359 N HN 0.619 nan 8.380 nan 0.000 0.426 360 H N 1.007 120.070 119.070 -0.012 0.000 2.605 360 H HA 0.073 4.632 4.556 0.004 0.000 0.308 360 H C -0.353 174.968 175.328 -0.012 0.000 1.080 360 H CA -0.046 55.997 56.048 -0.008 0.000 1.119 360 H CB -0.052 29.710 29.762 -0.000 0.000 1.479 360 H HN 0.086 nan 8.280 nan 0.000 0.537 361 D N 0.518 120.938 120.400 0.033 0.000 2.772 361 D HA -0.153 4.490 4.640 0.005 0.000 0.233 361 D C -0.204 176.118 176.300 0.035 0.000 1.143 361 D CA 0.382 54.393 54.000 0.018 0.000 0.700 361 D CB -1.305 39.503 40.800 0.013 0.000 1.076 361 D HN 0.162 nan 8.370 nan 0.000 0.430 362 V N 0.874 120.816 119.914 0.047 0.000 2.472 362 V HA 0.140 4.263 4.120 0.005 0.000 0.290 362 V C 0.921 177.039 176.094 0.040 0.000 1.037 362 V CA -0.610 61.718 62.300 0.047 0.000 0.908 362 V CB 1.978 33.837 31.823 0.060 0.000 0.985 362 V HN -0.016 nan 8.190 nan 0.000 0.454 363 Q N 3.056 122.883 119.800 0.045 0.000 2.359 363 Q HA 0.229 4.572 4.340 0.005 0.000 0.249 363 Q C -0.765 175.281 176.000 0.077 0.000 1.181 363 Q CA -0.110 55.724 55.803 0.050 0.000 0.897 363 Q CB 0.929 29.697 28.738 0.050 0.000 1.424 363 Q HN 0.554 nan 8.270 nan 0.000 0.478 364 V N 5.083 125.050 119.914 0.089 0.000 2.383 364 V HA 0.297 4.420 4.120 0.005 0.000 0.275 364 V C -0.131 176.077 176.094 0.190 0.000 1.036 364 V CA -0.478 61.915 62.300 0.154 0.000 0.889 364 V CB 0.904 32.853 31.823 0.210 0.000 0.985 364 V HN 0.530 nan 8.190 nan 0.000 0.459 365 I N 6.350 127.011 120.570 0.153 0.000 2.382 365 I HA 0.420 4.593 4.170 0.005 0.000 0.286 365 I C -0.548 175.615 176.117 0.076 0.000 1.002 365 I CA -0.357 61.014 61.300 0.119 0.000 1.135 365 I CB 1.689 39.728 38.000 0.066 0.000 1.288 365 I HN 0.467 nan 8.210 nan 0.000 0.448 366 L N 7.698 128.938 121.223 0.028 0.000 2.280 366 L HA 0.575 4.918 4.340 0.005 0.000 0.287 366 L C -1.138 175.680 176.870 -0.086 0.000 1.023 366 L CA -0.251 54.529 54.840 -0.101 0.000 0.819 366 L CB 0.812 42.620 42.059 -0.418 0.000 1.212 366 L HN 0.424 nan 8.230 nan 0.000 0.420 367 F N 6.815 126.654 119.950 -0.186 0.000 2.420 367 F HA 0.657 5.187 4.527 0.005 0.000 0.352 367 F C -1.246 174.445 175.800 -0.183 0.000 1.108 367 F CA -0.521 57.364 58.000 -0.191 0.000 1.162 367 F CB 1.135 40.007 39.000 -0.214 0.000 1.118 367 F HN 0.566 nan 8.300 nan 0.000 0.510 368 L N 9.499 130.110 121.223 -1.021 0.000 2.516 368 L HA 0.564 4.906 4.340 0.005 0.000 0.267 368 L C -2.643 173.621 176.870 -1.010 0.000 0.957 368 L CA -2.002 52.249 54.840 -0.981 0.000 0.860 368 L CB 1.888 43.644 42.059 -0.506 0.000 1.265 368 L HN 0.411 nan 8.230 nan 0.000 0.403 369 P HA 0.142 nan 4.420 nan 0.000 0.271 369 P C -0.866 176.168 177.300 -0.443 0.000 1.218 369 P CA -0.182 62.413 63.100 -0.842 0.000 0.780 369 P CB 0.650 31.513 31.700 -1.395 0.000 0.901 370 N N 1.893 120.419 118.700 -0.290 0.000 2.479 370 N HA 0.180 4.923 4.740 0.005 0.000 0.257 370 N C 0.026 175.512 175.510 -0.039 0.000 1.232 370 N CA 0.579 53.523 53.050 -0.176 0.000 0.920 370 N CB 0.133 38.518 38.487 -0.169 0.000 1.105 370 N HN 0.453 nan 8.380 nan 0.000 0.444 371 F N -2.688 117.153 119.950 -0.183 0.000 2.626 371 F HA 0.486 5.016 4.527 0.004 0.000 0.311 371 F C 0.840 176.592 175.800 -0.080 0.000 1.088 371 F CA -1.163 56.762 58.000 -0.126 0.000 0.949 371 F CB 0.232 39.156 39.000 -0.126 0.000 1.322 371 F HN 0.164 nan 8.300 nan 0.000 0.461 372 V N -0.369 119.599 119.914 0.089 0.000 2.278 372 V HA 0.107 4.230 4.120 0.005 0.000 0.231 372 V C 0.892 177.002 176.094 0.026 0.000 1.048 372 V CA 0.795 63.097 62.300 0.004 0.000 1.015 372 V CB -0.834 31.007 31.823 0.030 0.000 0.652 372 V HN 0.800 nan 8.190 nan 0.000 0.466 373 K N 1.318 121.796 120.400 0.129 0.000 2.382 373 K HA 0.098 4.420 4.320 0.005 0.000 0.286 373 K C 0.088 176.838 176.600 0.250 0.000 1.062 373 K CA -0.174 56.190 56.287 0.129 0.000 1.000 373 K CB 0.008 32.570 32.500 0.104 0.000 0.954 373 K HN 0.269 nan 8.250 nan 0.000 0.470 374 M N 4.438 124.120 119.600 0.137 0.000 2.248 374 M HA 0.036 4.519 4.480 0.005 0.000 0.345 374 M C -0.492 175.984 176.300 0.293 0.000 1.243 374 M CA -0.078 55.341 55.300 0.199 0.000 1.090 374 M CB 0.271 32.877 32.600 0.009 0.000 1.683 374 M HN 0.530 nan 8.290 nan 0.000 0.450 375 L N 3.466 124.956 121.223 0.444 0.000 2.295 375 L HA 0.204 4.547 4.340 0.005 0.000 0.281 375 L C 1.322 178.268 176.870 0.126 0.000 1.018 375 L CA 0.158 55.109 54.840 0.185 0.000 0.841 375 L CB 0.683 42.735 42.059 -0.010 0.000 1.218 375 L HN 0.794 nan 8.230 nan 0.000 0.424 376 E N 1.289 121.535 120.200 0.077 0.000 2.065 376 E HA -0.295 4.058 4.350 0.005 0.000 0.201 376 E C 1.730 178.357 176.600 0.045 0.000 1.016 376 E CA 2.179 58.611 56.400 0.053 0.000 0.818 376 E CB 0.258 29.980 29.700 0.037 0.000 0.749 376 E HN 0.880 nan 8.360 nan 0.000 0.453 377 S N 0.863 116.586 115.700 0.038 0.000 2.365 377 S HA -0.213 4.259 4.470 0.005 0.000 0.225 377 S C 2.087 176.704 174.600 0.029 0.000 1.039 377 S CA 1.510 59.729 58.200 0.032 0.000 1.033 377 S CB -0.597 62.621 63.200 0.030 0.000 0.887 377 S HN 0.299 nan 8.310 nan 0.000 0.447 378 I N 2.675 123.262 120.570 0.028 0.000 2.179 378 I HA -0.148 4.024 4.170 0.005 0.000 0.242 378 I C 2.703 178.851 176.117 0.051 0.000 1.088 378 I CA 1.729 63.047 61.300 0.030 0.000 1.357 378 I CB -2.319 35.711 38.000 0.049 0.000 1.051 378 I HN 0.374 nan 8.210 nan 0.000 0.409 379 T N 1.887 116.484 114.554 0.072 0.000 2.624 379 T HA -0.204 4.149 4.350 0.005 0.000 0.268 379 T C 1.728 176.443 174.700 0.024 0.000 1.041 379 T CA 1.854 63.979 62.100 0.042 0.000 1.159 379 T CB -0.425 68.464 68.868 0.035 0.000 0.863 379 T HN 0.352 nan 8.240 nan 0.000 0.434 380 N N 0.812 119.528 118.700 0.027 0.000 2.142 380 N HA -0.078 4.665 4.740 0.005 0.000 0.186 380 N C 1.955 177.482 175.510 0.028 0.000 1.023 380 N CA 0.914 53.977 53.050 0.023 0.000 0.852 380 N CB -0.237 38.263 38.487 0.023 0.000 0.998 380 N HN 0.415 nan 8.380 nan 0.000 0.424 381 E N 1.243 121.461 120.200 0.031 0.000 2.106 381 E HA -0.027 4.326 4.350 0.005 0.000 0.192 381 E C 2.306 178.942 176.600 0.061 0.000 0.984 381 E CA 0.241 56.666 56.400 0.040 0.000 0.806 381 E CB -0.226 29.493 29.700 0.031 0.000 0.750 381 E HN 0.372 nan 8.360 nan 0.000 0.458 382 L N 0.537 121.779 121.223 0.031 0.000 2.046 382 L HA -0.169 4.174 4.340 0.005 0.000 0.208 382 L C 2.688 179.610 176.870 0.087 0.000 1.077 382 L CA 1.095 55.956 54.840 0.035 0.000 0.747 382 L CB -0.431 41.618 42.059 -0.017 0.000 0.896 382 L HN 0.107 nan 8.230 nan 0.000 0.432 383 S N 0.022 115.751 115.700 0.048 0.000 2.370 383 S HA -0.170 4.303 4.470 0.005 0.000 0.226 383 S C 1.978 176.601 174.600 0.040 0.000 1.033 383 S CA 1.261 59.481 58.200 0.035 0.000 1.011 383 S CB -0.159 63.050 63.200 0.015 0.000 0.852 383 S HN 0.290 nan 8.310 nan 0.000 0.457 384 L N -0.355 120.894 121.223 0.044 0.000 2.093 384 L HA 0.014 4.357 4.340 0.005 0.000 0.208 384 L C 2.209 179.096 176.870 0.028 0.000 1.085 384 L CA 1.286 56.137 54.840 0.018 0.000 0.755 384 L CB -0.479 41.581 42.059 0.003 0.000 0.904 384 L HN 0.368 nan 8.230 nan 0.000 0.435 385 F N 0.521 120.436 119.950 -0.058 0.000 2.171 385 F HA -0.252 4.277 4.527 0.004 0.000 0.300 385 F C 2.619 178.391 175.800 -0.047 0.000 1.090 385 F CA 1.631 59.598 58.000 -0.055 0.000 1.293 385 F CB -0.100 38.872 39.000 -0.046 0.000 1.013 385 F HN -0.013 nan 8.300 nan 0.000 0.486 386 S N 0.408 116.199 115.700 0.152 0.000 2.380 386 S HA -0.248 4.225 4.470 0.005 0.000 0.229 386 S C 1.735 176.307 174.600 -0.047 0.000 1.043 386 S CA 1.606 59.846 58.200 0.065 0.000 1.038 386 S CB -0.408 62.820 63.200 0.048 0.000 0.872 386 S HN 0.343 nan 8.310 nan 0.000 0.456 387 K N 1.711 122.067 120.400 -0.073 0.000 2.432 387 K HA 0.068 4.391 4.320 0.005 0.000 0.196 387 K C 1.242 177.756 176.600 -0.143 0.000 1.038 387 K CA 0.482 56.714 56.287 -0.091 0.000 0.986 387 K CB -0.860 31.597 32.500 -0.072 0.000 0.782 387 K HN 0.679 nan 8.250 nan 0.000 0.485 388 T N -0.280 114.131 114.554 -0.239 0.000 2.824 388 T HA 0.087 4.440 4.350 0.005 0.000 0.277 388 T C 1.161 175.703 174.700 -0.263 0.000 0.975 388 T CA -0.726 61.198 62.100 -0.293 0.000 0.966 388 T CB 1.096 69.687 68.868 -0.461 0.000 1.054 388 T HN 0.091 nan 8.240 nan 0.000 0.533 389 Q N 0.045 119.714 119.800 -0.219 0.000 2.403 389 Q HA 0.179 4.522 4.340 0.005 0.000 0.203 389 Q C 0.865 176.772 176.000 -0.155 0.000 0.932 389 Q CA -0.003 55.712 55.803 -0.148 0.000 0.945 389 Q CB -0.842 27.839 28.738 -0.094 0.000 1.045 389 Q HN 0.803 nan 8.270 nan 0.000 0.511 390 G N 1.318 109.932 108.800 -0.310 0.000 2.491 390 G HA2 0.078 4.040 3.960 0.005 0.000 0.238 390 G HA3 0.078 4.040 3.960 0.005 0.000 0.238 390 G C -0.975 173.941 174.900 0.028 0.000 1.277 390 G CA -0.315 44.641 45.100 -0.241 0.000 0.851 390 G HN 0.306 nan 8.290 nan 0.000 0.573 391 Q N -0.013 119.926 119.800 0.231 0.000 2.293 391 Q HA 0.295 4.638 4.340 0.005 0.000 0.261 391 Q C -0.501 175.657 176.000 0.264 0.000 0.960 391 Q CA -0.528 55.405 55.803 0.217 0.000 0.882 391 Q CB 1.333 30.136 28.738 0.109 0.000 1.275 391 Q HN 0.661 nan 8.270 nan 0.000 0.445 392 Q N 3.079 122.991 119.800 0.187 0.000 2.307 392 Q HA 0.543 4.885 4.340 0.005 0.000 0.262 392 Q C -1.327 174.664 176.000 -0.015 0.000 0.961 392 Q CA -0.638 55.175 55.803 0.018 0.000 0.882 392 Q CB 1.526 30.244 28.738 -0.034 0.000 1.264 392 Q HN 0.535 nan 8.270 nan 0.000 0.446 393 V N 0.747 120.635 119.914 -0.044 0.000 2.914 393 V HA 0.607 4.729 4.120 0.005 0.000 0.314 393 V C 0.147 176.213 176.094 -0.047 0.000 1.084 393 V CA -0.195 62.095 62.300 -0.017 0.000 0.963 393 V CB 1.777 33.613 31.823 0.021 0.000 1.025 393 V HN 0.848 nan 8.190 nan 0.000 0.432 394 S N 0.391 116.073 115.700 -0.030 0.000 2.539 394 S HA 0.313 4.786 4.470 0.005 0.000 0.221 394 S C 0.654 175.362 174.600 0.181 0.000 0.987 394 S CA 0.333 58.491 58.200 -0.070 0.000 0.929 394 S CB 0.074 63.200 63.200 -0.122 0.000 0.832 394 S HN 1.191 nan 8.310 nan 0.000 0.492 395 S N 0.228 116.052 115.700 0.206 0.000 2.532 395 S HA 0.655 5.128 4.470 0.005 0.000 0.301 395 S C 0.462 175.057 174.600 -0.008 0.000 1.083 395 S CA -0.827 57.462 58.200 0.148 0.000 1.025 395 S CB 1.135 64.367 63.200 0.053 0.000 1.056 395 S HN 0.324 nan 8.310 nan 0.000 0.494 396 L N 3.161 124.264 121.223 -0.200 0.000 2.341 396 L HA 0.243 4.586 4.340 0.005 0.000 0.214 396 L C 2.100 178.798 176.870 -0.286 0.000 1.115 396 L CA 0.478 55.024 54.840 -0.490 0.000 0.820 396 L CB -0.116 41.659 42.059 -0.474 0.000 0.944 396 L HN 0.527 nan 8.230 nan 0.000 0.452 397 K N -0.052 120.294 120.400 -0.090 0.000 2.487 397 K HA -0.018 4.305 4.320 0.005 0.000 0.192 397 K C 0.502 177.101 176.600 -0.001 0.000 1.027 397 K CA 0.551 56.837 56.287 -0.001 0.000 1.054 397 K CB 0.113 32.629 32.500 0.028 0.000 0.824 397 K HN 0.254 nan 8.250 nan 0.000 0.510 398 D N 0.337 120.712 120.400 -0.040 0.000 2.350 398 D HA 0.059 4.702 4.640 0.005 0.000 0.213 398 D C 0.574 176.858 176.300 -0.026 0.000 1.031 398 D CA 0.147 54.137 54.000 -0.017 0.000 0.861 398 D CB 0.367 41.161 40.800 -0.009 0.000 0.926 398 D HN 0.089 nan 8.370 nan 0.000 0.520 399 L N 1.419 122.589 121.223 -0.088 0.000 2.418 399 L HA 0.293 4.636 4.340 0.005 0.000 0.265 399 L C -1.971 174.987 176.870 0.146 0.000 1.143 399 L CA -1.850 52.949 54.840 -0.069 0.000 0.809 399 L CB 0.013 41.787 42.059 -0.475 0.000 1.124 399 L HN -0.303 nan 8.230 nan 0.000 0.456 400 P HA 0.006 nan 4.420 nan 0.000 0.261 400 P C 0.396 177.843 177.300 0.244 0.000 1.183 400 P CA 0.130 63.347 63.100 0.195 0.000 0.761 400 P CB 0.543 32.348 31.700 0.174 0.000 0.785 401 T N 0.029 114.678 114.554 0.157 0.000 2.821 401 T HA -0.086 4.267 4.350 0.005 0.000 0.267 401 T C 0.915 175.650 174.700 0.059 0.000 1.046 401 T CA 1.115 63.284 62.100 0.114 0.000 1.139 401 T CB -0.388 68.525 68.868 0.075 0.000 0.871 401 T HN 0.601 nan 8.240 nan 0.000 0.454 402 S N 2.522 118.258 115.700 0.059 0.000 2.531 402 S HA 0.280 4.753 4.470 0.005 0.000 0.279 402 S C -2.820 171.802 174.600 0.036 0.000 1.305 402 S CA -1.593 56.627 58.200 0.034 0.000 1.058 402 S CB 0.325 63.548 63.200 0.037 0.000 0.899 402 S HN 0.003 nan 8.310 nan 0.000 0.493 403 P HA 0.029 nan 4.420 nan 0.000 0.261 403 P C 0.257 177.581 177.300 0.041 0.000 1.165 403 P CA -0.132 62.958 63.100 -0.016 0.000 0.759 403 P CB 0.121 31.802 31.700 -0.032 0.000 0.772 404 V N 0.414 120.374 119.914 0.077 0.000 3.262 404 V HA 0.280 4.403 4.120 0.005 0.000 0.313 404 V C 1.105 177.254 176.094 0.091 0.000 1.070 404 V CA -0.158 62.208 62.300 0.110 0.000 1.049 404 V CB 0.882 32.812 31.823 0.177 0.000 1.157 404 V HN 0.330 nan 8.190 nan 0.000 0.454 405 D N -0.089 120.367 120.400 0.093 0.000 2.183 405 D HA 0.118 4.760 4.640 0.005 0.000 0.203 405 D C 0.192 176.559 176.300 0.111 0.000 0.969 405 D CA 1.633 55.684 54.000 0.086 0.000 0.842 405 D CB 0.425 41.266 40.800 0.068 0.000 0.957 405 D HN 0.469 nan 8.370 nan 0.000 0.484 406 L N -0.063 121.237 121.223 0.127 0.000 2.513 406 L HA 0.311 4.654 4.340 0.005 0.000 0.261 406 L C -1.685 175.291 176.870 0.176 0.000 0.945 406 L CA -0.629 54.305 54.840 0.156 0.000 0.848 406 L CB 2.459 44.586 42.059 0.114 0.000 1.334 406 L HN -0.364 nan 8.230 nan 0.000 0.407 407 V N 5.764 125.800 119.914 0.202 0.000 2.417 407 V HA 0.526 4.649 4.120 0.005 0.000 0.291 407 V C -0.090 176.124 176.094 0.200 0.000 1.024 407 V CA -0.310 62.123 62.300 0.221 0.000 0.861 407 V CB 1.569 33.538 31.823 0.243 0.000 0.985 407 V HN 0.590 nan 8.190 nan 0.000 0.436 408 I N 4.479 125.155 120.570 0.176 0.000 2.339 408 I HA 0.381 4.553 4.170 0.005 0.000 0.290 408 I C -0.136 176.074 176.117 0.155 0.000 0.994 408 I CA -0.343 61.050 61.300 0.156 0.000 1.191 408 I CB 1.560 39.635 38.000 0.125 0.000 1.343 408 I HN 0.630 nan 8.210 nan 0.000 0.458 409 N N 5.834 124.627 118.700 0.155 0.000 2.469 409 N HA 0.360 5.103 4.740 0.005 0.000 0.253 409 N C -1.006 174.596 175.510 0.153 0.000 0.970 409 N CA -0.444 52.699 53.050 0.154 0.000 0.940 409 N CB 0.996 39.568 38.487 0.142 0.000 1.128 409 N HN 0.569 nan 8.380 nan 0.000 0.503 410 C N 4.537 123.938 119.300 0.168 0.000 2.975 410 C HA 0.300 4.763 4.460 0.005 0.000 0.234 410 C C 1.562 176.725 174.990 0.289 0.000 1.666 410 C CA -0.523 58.613 59.018 0.196 0.000 1.534 410 C CB -1.563 26.273 27.740 0.160 0.000 2.642 410 C HN 0.806 nan 8.230 nan 0.000 0.516 411 L N 0.271 121.670 121.223 0.294 0.000 2.341 411 L HA 0.113 4.456 4.340 0.005 0.000 0.214 411 L C 0.590 177.821 176.870 0.603 0.000 1.115 411 L CA 1.424 56.511 54.840 0.413 0.000 0.820 411 L CB 0.078 42.287 42.059 0.251 0.000 0.944 411 L HN 0.408 nan 8.230 nan 0.000 0.452 412 D N -1.000 119.610 120.400 0.350 0.000 2.391 412 D HA 0.212 4.854 4.640 0.005 0.000 0.245 412 D C -1.371 174.763 176.300 -0.277 0.000 1.069 412 D CA -0.376 53.693 54.000 0.116 0.000 0.831 412 D CB 1.945 42.834 40.800 0.148 0.000 1.204 412 D HN -0.143 nan 8.370 nan 0.000 0.503 413 C N 6.440 125.361 119.300 -0.632 0.000 2.322 413 C HA 0.554 5.017 4.460 0.005 0.000 0.324 413 C C -1.294 173.518 174.990 -0.296 0.000 1.284 413 C CA -2.081 56.623 59.018 -0.524 0.000 1.606 413 C CB 1.107 28.435 27.740 -0.687 0.000 2.251 413 C HN 0.530 nan 8.230 nan 0.000 0.502 414 P HA -0.070 nan 4.420 nan 0.000 0.226 414 P C 0.801 177.944 177.300 -0.262 0.000 1.153 414 P CA 1.425 64.310 63.100 -0.358 0.000 0.777 414 P CB 0.197 31.478 31.700 -0.699 0.000 0.794 415 E N -0.503 119.608 120.200 -0.148 0.000 2.371 415 E HA 0.014 4.367 4.350 0.005 0.000 0.194 415 E C 0.424 177.017 176.600 -0.012 0.000 1.012 415 E CA 0.114 56.497 56.400 -0.028 0.000 0.860 415 E CB -0.189 29.550 29.700 0.065 0.000 0.811 415 E HN 0.261 nan 8.360 nan 0.000 0.502 416 N N 1.850 120.523 118.700 -0.046 0.000 3.298 416 N HA -0.019 4.724 4.740 0.005 0.000 0.292 416 N C 0.960 176.450 175.510 -0.034 0.000 1.271 416 N CA 0.021 53.069 53.050 -0.003 0.000 1.184 416 N CB 1.274 39.771 38.487 0.017 0.000 1.452 416 N HN 0.022 nan 8.380 nan 0.000 0.534 417 V N 0.793 120.707 119.914 0.001 0.000 2.252 417 V HA -0.252 3.870 4.120 0.005 0.000 0.249 417 V C 1.326 177.318 176.094 -0.170 0.000 1.056 417 V CA 1.878 64.118 62.300 -0.100 0.000 1.022 417 V CB -0.457 31.308 31.823 -0.095 0.000 0.641 417 V HN 0.373 nan 8.190 nan 0.000 0.445 418 F N -0.916 118.964 119.950 -0.117 0.000 2.661 418 F HA 0.133 4.663 4.527 0.005 0.000 0.298 418 F C 1.863 177.562 175.800 -0.168 0.000 1.137 418 F CA 0.739 58.668 58.000 -0.119 0.000 1.454 418 F CB -0.114 38.844 39.000 -0.070 0.000 1.103 418 F HN 0.193 nan 8.300 nan 0.000 0.577 419 L N 0.246 121.441 121.223 -0.046 0.000 2.549 419 L HA -0.051 4.292 4.340 0.005 0.000 0.229 419 L C 2.091 178.590 176.870 -0.618 0.000 1.158 419 L CA 1.184 55.916 54.840 -0.179 0.000 0.842 419 L CB -0.527 41.504 42.059 -0.047 0.000 0.952 419 L HN -0.009 nan 8.230 nan 0.000 0.452 420 R N -0.785 119.323 120.500 -0.652 0.000 2.189 420 R HA -0.068 4.275 4.340 0.005 0.000 0.218 420 R C 0.894 176.907 176.300 -0.480 0.000 1.074 420 R CA 1.103 56.655 56.100 -0.913 0.000 0.991 420 R CB -0.150 29.861 30.300 -0.483 0.000 0.883 420 R HN 0.409 nan 8.270 nan 0.000 0.457 421 D N 0.409 120.634 120.400 -0.292 0.000 2.349 421 D HA -0.025 4.618 4.640 0.005 0.000 0.215 421 D C 0.379 176.607 176.300 -0.120 0.000 1.016 421 D CA 0.401 54.319 54.000 -0.137 0.000 0.870 421 D CB 0.099 40.857 40.800 -0.070 0.000 0.917 421 D HN 0.071 nan 8.370 nan 0.000 0.524 422 Q N 0.936 120.600 119.800 -0.227 0.000 2.349 422 Q HA 0.009 4.352 4.340 0.005 0.000 0.287 422 Q C -1.500 174.377 176.000 -0.205 0.000 1.044 422 Q CA -0.727 54.925 55.803 -0.251 0.000 0.918 422 Q CB 0.927 29.319 28.738 -0.577 0.000 1.242 422 Q HN 0.040 nan 8.270 nan 0.000 0.405 423 P HA -0.152 nan 4.420 nan 0.000 0.219 423 P C 1.161 178.519 177.300 0.097 0.000 1.150 423 P CA 1.291 64.417 63.100 0.043 0.000 0.814 423 P CB -0.182 31.587 31.700 0.115 0.000 0.787 424 W N -1.613 119.787 121.300 0.168 0.000 2.467 424 W HA -0.064 4.598 4.660 0.004 0.000 0.275 424 W C 1.684 178.332 176.519 0.216 0.000 1.239 424 W CA 0.206 57.668 57.345 0.196 0.000 1.266 424 W CB -1.662 27.956 29.460 0.264 0.000 1.112 424 W HN -0.015 nan 8.180 nan 0.000 0.576 425 Y N 2.719 122.551 120.300 -0.780 0.000 2.133 425 Y HA -0.127 4.427 4.550 0.005 0.000 0.287 425 Y C 2.647 178.404 175.900 -0.238 0.000 1.134 425 Y CA 2.768 60.424 58.100 -0.739 0.000 1.133 425 Y CB -0.496 37.388 38.460 -0.959 0.000 0.987 425 Y HN -0.227 nan 8.280 nan 0.000 0.502 426 K N -0.276 120.094 120.400 -0.049 0.000 2.147 426 K HA -0.115 4.207 4.320 0.005 0.000 0.205 426 K C 2.191 178.773 176.600 -0.030 0.000 1.049 426 K CA 1.023 57.295 56.287 -0.025 0.000 0.936 426 K CB -0.296 32.213 32.500 0.016 0.000 0.722 426 K HN 0.379 nan 8.250 nan 0.000 0.446 427 A N 1.478 124.299 122.820 0.002 0.000 1.968 427 A HA 0.037 4.360 4.320 0.005 0.000 0.217 427 A C 2.338 179.926 177.584 0.006 0.000 1.169 427 A CA 1.385 53.439 52.037 0.029 0.000 0.638 427 A CB -0.363 18.679 19.000 0.070 0.000 0.812 427 A HN 0.293 nan 8.150 nan 0.000 0.446 428 A N -0.455 122.342 122.820 -0.038 0.000 1.854 428 A HA 0.048 4.371 4.320 0.005 0.000 0.214 428 A C 2.174 179.742 177.584 -0.027 0.000 1.192 428 A CA 1.545 53.526 52.037 -0.093 0.000 0.611 428 A CB -1.019 17.967 19.000 -0.023 0.000 0.832 428 A HN 0.332 nan 8.150 nan 0.000 0.442 429 V N 0.169 120.004 119.914 -0.131 0.000 2.282 429 V HA -0.342 3.781 4.120 0.005 0.000 0.249 429 V C 3.070 179.151 176.094 -0.021 0.000 1.057 429 V CA 2.209 64.444 62.300 -0.108 0.000 1.032 429 V CB -1.218 30.497 31.823 -0.180 0.000 0.645 429 V HN 0.630 nan 8.190 nan 0.000 0.447 430 A N -1.520 121.297 122.820 -0.005 0.000 1.940 430 A HA -0.296 4.027 4.320 0.005 0.000 0.219 430 A C 1.946 179.549 177.584 0.032 0.000 1.176 430 A CA 2.081 54.124 52.037 0.010 0.000 0.631 430 A CB -0.871 18.141 19.000 0.020 0.000 0.814 430 A HN 0.760 nan 8.150 nan 0.000 0.446 431 W N 0.377 121.620 121.300 -0.095 0.000 2.379 431 W HA -0.031 4.631 4.660 0.003 0.000 0.307 431 W C 2.488 178.965 176.519 -0.069 0.000 1.200 431 W CA 2.008 59.297 57.345 -0.092 0.000 1.297 431 W CB -0.153 29.221 29.460 -0.143 0.000 1.140 431 W HN 0.338 nan 8.180 nan 0.000 0.507 432 A N 0.598 123.537 122.820 0.200 0.000 1.940 432 A HA -0.254 4.069 4.320 0.005 0.000 0.219 432 A C 1.746 179.260 177.584 -0.117 0.000 1.176 432 A CA 2.031 54.115 52.037 0.078 0.000 0.631 432 A CB -0.909 18.177 19.000 0.142 0.000 0.814 432 A HN 0.459 nan 8.150 nan 0.000 0.446 433 N N -0.216 118.421 118.700 -0.104 0.000 2.416 433 N HA -0.100 4.643 4.740 0.005 0.000 0.177 433 N C 1.823 177.233 175.510 -0.168 0.000 1.036 433 N CA 1.322 54.305 53.050 -0.111 0.000 0.901 433 N CB -0.230 38.218 38.487 -0.065 0.000 0.976 433 N HN 0.909 nan 8.380 nan 0.000 0.444 434 Q N -0.332 119.317 119.800 -0.251 0.000 2.402 434 Q HA 0.115 4.458 4.340 0.005 0.000 0.206 434 Q C 1.270 177.053 176.000 -0.362 0.000 0.919 434 Q CA 0.423 56.065 55.803 -0.269 0.000 0.923 434 Q CB -0.089 28.502 28.738 -0.244 0.000 1.048 434 Q HN 0.165 nan 8.270 nan 0.000 0.515 435 N N 0.875 119.254 118.700 -0.535 0.000 2.331 435 N HA -0.123 4.620 4.740 0.005 0.000 0.180 435 N C 0.158 175.495 175.510 -0.287 0.000 1.019 435 N CA 0.945 53.656 53.050 -0.565 0.000 0.881 435 N CB 0.205 38.147 38.487 -0.908 0.000 0.972 435 N HN 0.196 nan 8.380 nan 0.000 0.435 436 R N -1.695 118.677 120.500 -0.214 0.000 3.405 436 R HA -0.137 4.205 4.340 0.005 0.000 0.458 436 R C 0.181 176.429 176.300 -0.087 0.000 0.589 436 R CA 0.977 57.001 56.100 -0.127 0.000 1.480 436 R CB -2.500 27.740 30.300 -0.100 0.000 2.107 436 R HN 0.294 nan 8.270 nan 0.000 0.379 437 A N 3.894 126.662 122.820 -0.086 0.000 2.477 437 A HA 0.462 4.785 4.320 0.005 0.000 0.246 437 A C -1.576 176.017 177.584 0.014 0.000 1.078 437 A CA -0.637 51.394 52.037 -0.010 0.000 0.770 437 A CB -0.090 18.924 19.000 0.024 0.000 1.011 437 A HN 0.039 nan 8.150 nan 0.000 0.494 438 P HA 0.218 nan 4.420 nan 0.000 0.269 438 P C -0.736 176.651 177.300 0.144 0.000 1.209 438 P CA 0.048 63.171 63.100 0.038 0.000 0.776 438 P CB 0.617 32.386 31.700 0.115 0.000 0.876 439 V N 3.812 123.769 119.914 0.071 0.000 2.417 439 V HA 0.263 4.386 4.120 0.005 0.000 0.291 439 V C 0.245 176.504 176.094 0.276 0.000 1.024 439 V CA -0.806 61.589 62.300 0.159 0.000 0.861 439 V CB 1.368 33.244 31.823 0.088 0.000 0.985 439 V HN 0.402 nan 8.190 nan 0.000 0.436 440 L N 4.553 125.982 121.223 0.344 0.000 2.272 440 L HA 0.632 4.975 4.340 0.005 0.000 0.289 440 L C 0.159 177.157 176.870 0.214 0.000 1.032 440 L CA 0.520 55.568 54.840 0.346 0.000 0.810 440 L CB 1.662 43.880 42.059 0.265 0.000 1.205 440 L HN 0.638 nan 8.230 nan 0.000 0.422 441 S N 6.528 122.345 115.700 0.195 0.000 2.448 441 S HA 0.554 5.027 4.470 0.005 0.000 0.320 441 S C -0.092 174.591 174.600 0.139 0.000 1.071 441 S CA -0.364 57.927 58.200 0.151 0.000 1.113 441 S CB 0.257 63.536 63.200 0.132 0.000 0.972 441 S HN 0.525 nan 8.310 nan 0.000 0.465 442 I N 3.104 123.750 120.570 0.126 0.000 2.352 442 I HA 0.143 4.316 4.170 0.005 0.000 0.290 442 I C 0.300 176.481 176.117 0.107 0.000 1.036 442 I CA -0.043 61.325 61.300 0.113 0.000 1.336 442 I CB 0.437 38.501 38.000 0.106 0.000 1.407 442 I HN 0.564 nan 8.210 nan 0.000 0.497 443 D N 5.413 125.869 120.400 0.093 0.000 2.746 443 D HA -0.113 4.530 4.640 0.005 0.000 0.241 443 D C -2.247 174.088 176.300 0.058 0.000 1.140 443 D CA 0.034 54.075 54.000 0.069 0.000 0.707 443 D CB -0.125 40.724 40.800 0.081 0.000 1.034 443 D HN 0.225 nan 8.370 nan 0.000 0.423 444 P HA 0.368 nan 4.420 nan 0.000 0.276 444 P C -2.479 174.837 177.300 0.027 0.000 1.252 444 P CA -1.095 62.040 63.100 0.059 0.000 0.802 444 P CB 0.253 32.000 31.700 0.078 0.000 1.035 445 P HA 0.089 nan 4.420 nan 0.000 0.274 445 P C 1.128 178.442 177.300 0.025 0.000 1.256 445 P CA -0.316 62.774 63.100 -0.018 0.000 0.795 445 P CB 0.322 32.003 31.700 -0.031 0.000 1.038 446 V N -0.621 119.320 119.914 0.045 0.000 2.307 446 V HA -0.159 3.964 4.120 0.005 0.000 0.245 446 V C 0.983 177.118 176.094 0.069 0.000 1.045 446 V CA 1.910 64.265 62.300 0.092 0.000 1.024 446 V CB -1.202 30.715 31.823 0.157 0.000 0.651 446 V HN 0.560 nan 8.190 nan 0.000 0.449 454 D N 5.299 125.710 120.400 0.019 0.000 2.317 454 D HA 0.505 5.148 4.640 0.005 0.000 0.252 454 D C 0.206 176.493 176.300 -0.023 0.000 1.174 454 D CA 0.240 54.235 54.000 -0.009 0.000 0.866 454 D CB 1.393 42.149 40.800 -0.075 0.000 1.127 454 D HN 0.618 nan 8.370 nan 0.000 0.467 455 A N 2.959 125.778 122.820 -0.002 0.000 2.331 455 A HA 0.193 4.516 4.320 0.005 0.000 0.283 455 A C 1.299 178.814 177.584 -0.114 0.000 1.142 455 A CA -0.497 51.537 52.037 -0.005 0.000 0.812 455 A CB 0.913 19.953 19.000 0.068 0.000 1.074 455 A HN 0.655 nan 8.150 nan 0.000 0.497 456 K N 1.958 122.202 120.400 -0.260 0.000 2.076 456 K HA 0.008 4.331 4.320 0.005 0.000 0.204 456 K C -0.378 175.852 176.600 -0.617 0.000 1.051 456 K CA 0.789 56.695 56.287 -0.635 0.000 0.949 456 K CB 0.089 31.841 32.500 -1.246 0.000 0.726 456 K HN 0.779 nan 8.250 nan 0.000 0.443 457 W N 0.689 122.041 121.300 0.088 0.000 2.702 457 W HA 0.390 5.052 4.660 0.004 0.000 0.331 457 W C -0.984 175.602 176.519 0.112 0.000 1.049 457 W CA -0.916 56.510 57.345 0.136 0.000 1.230 457 W CB 1.592 31.110 29.460 0.097 0.000 1.408 457 W HN -0.168 nan 8.180 nan 0.000 0.492 458 S N 2.354 118.261 115.700 0.345 0.000 2.500 458 S HA 0.548 5.021 4.470 0.005 0.000 0.301 458 S C -1.096 173.640 174.600 0.228 0.000 1.092 458 S CA -0.648 57.688 58.200 0.226 0.000 1.030 458 S CB 2.035 65.320 63.200 0.142 0.000 1.031 458 S HN 0.363 nan 8.310 nan 0.000 0.483 459 L N 3.506 124.831 121.223 0.170 0.000 2.305 459 L HA 0.802 5.145 4.340 0.005 0.000 0.284 459 L C -0.055 176.881 176.870 0.110 0.000 1.013 459 L CA -0.171 54.759 54.840 0.151 0.000 0.819 459 L CB 0.768 42.898 42.059 0.118 0.000 1.227 459 L HN 0.755 nan 8.230 nan 0.000 0.417 460 A N 5.715 128.589 122.820 0.091 0.000 2.279 460 A HA 0.784 5.107 4.320 0.005 0.000 0.303 460 A C -0.997 176.675 177.584 0.146 0.000 1.108 460 A CA -0.550 51.533 52.037 0.077 0.000 0.830 460 A CB 0.611 19.616 19.000 0.007 0.000 1.106 460 A HN 0.717 nan 8.150 nan 0.000 0.493 461 L N 1.839 123.178 121.223 0.193 0.000 2.342 461 L HA 0.561 4.904 4.340 0.005 0.000 0.276 461 L C 1.203 178.264 176.870 0.319 0.000 0.997 461 L CA 0.249 55.237 54.840 0.246 0.000 0.838 461 L CB 1.218 43.413 42.059 0.227 0.000 1.224 461 L HN 1.244 nan 8.230 nan 0.000 0.416 462 G N 3.676 112.658 108.800 0.303 0.000 4.754 462 G HA2 -0.289 3.674 3.960 0.005 0.000 0.222 462 G HA3 -0.289 3.674 3.960 0.005 0.000 0.222 462 G C -0.094 175.010 174.900 0.339 0.000 1.377 462 G CA 0.165 45.457 45.100 0.320 0.000 0.942 462 G HN 0.397 nan 8.290 nan 0.000 0.671 463 L N 2.209 123.624 121.223 0.320 0.000 2.422 463 L HA 0.536 4.879 4.340 0.005 0.000 0.264 463 L C -2.254 174.775 176.870 0.266 0.000 0.984 463 L CA -2.209 52.799 54.840 0.279 0.000 0.819 463 L CB 2.929 45.163 42.059 0.291 0.000 1.330 463 L HN 0.198 nan 8.230 nan 0.000 0.410 464 P HA 0.245 nan 4.420 nan 0.000 0.278 464 P C -0.920 176.488 177.300 0.181 0.000 1.238 464 P CA -0.341 62.817 63.100 0.096 0.000 0.794 464 P CB 0.982 32.634 31.700 -0.080 0.000 0.955 465 L N 3.315 124.612 121.223 0.124 0.000 2.456 465 L HA 0.311 4.654 4.340 0.005 0.000 0.257 465 L C -1.638 175.374 176.870 0.237 0.000 1.162 465 L CA -2.273 52.658 54.840 0.153 0.000 0.808 465 L CB 0.068 42.180 42.059 0.089 0.000 1.136 465 L HN 0.232 nan 8.230 nan 0.000 0.466 466 P HA 0.087 nan 4.420 nan 0.000 0.259 466 P C -0.650 176.771 177.300 0.200 0.000 1.635 466 P CA 0.248 63.471 63.100 0.205 0.000 1.199 466 P CB -0.202 31.556 31.700 0.097 0.000 1.850 467 L N 2.077 123.493 121.223 0.323 0.000 2.331 467 L HA 0.367 4.709 4.340 0.005 0.000 0.278 467 L C 1.562 178.548 176.870 0.194 0.000 1.106 467 L CA -0.235 54.731 54.840 0.210 0.000 0.824 467 L CB 0.655 42.807 42.059 0.155 0.000 1.142 467 L HN 0.266 nan 8.230 nan 0.000 0.443 468 G N 1.330 110.194 108.800 0.106 0.000 2.588 468 G HA2 0.154 4.117 3.960 0.005 0.000 0.281 468 G HA3 0.154 4.117 3.960 0.005 0.000 0.281 468 G C 0.766 175.733 174.900 0.111 0.000 1.236 468 G CA -0.228 44.922 45.100 0.083 0.000 0.969 468 G HN 0.880 nan 8.290 nan 0.000 0.504 469 E N -1.422 118.833 120.200 0.092 0.000 2.204 469 E HA -0.209 4.144 4.350 0.005 0.000 0.195 469 E C 1.567 178.197 176.600 0.050 0.000 0.990 469 E CA 1.059 57.497 56.400 0.063 0.000 0.821 469 E CB -0.306 29.410 29.700 0.027 0.000 0.750 469 E HN 0.624 nan 8.360 nan 0.000 0.477 470 H N 0.370 119.439 119.070 -0.003 0.000 2.492 470 H HA -0.068 4.491 4.556 0.005 0.000 0.296 470 H C 1.984 177.314 175.328 0.003 0.000 1.095 470 H CA 1.369 57.413 56.048 -0.007 0.000 1.281 470 H CB 0.175 29.931 29.762 -0.010 0.000 1.374 470 H HN 0.430 nan 8.280 nan 0.000 0.545 471 A N 0.413 123.306 122.820 0.122 0.000 2.016 471 A HA 0.201 4.524 4.320 0.005 0.000 0.217 471 A C 1.756 179.373 177.584 0.056 0.000 1.162 471 A CA 1.267 53.359 52.037 0.092 0.000 0.662 471 A CB -0.307 18.750 19.000 0.095 0.000 0.812 471 A HN 0.597 nan 8.150 nan 0.000 0.450 472 G N -0.925 107.890 108.800 0.024 0.000 2.498 472 G HA2 -0.249 3.714 3.960 0.005 0.000 0.245 472 G HA3 -0.249 3.714 3.960 0.005 0.000 0.245 472 G C 0.017 174.934 174.900 0.029 0.000 1.204 472 G CA 0.109 45.199 45.100 -0.016 0.000 0.933 472 G HN 0.712 nan 8.290 nan 0.000 0.574 473 R N 0.566 121.092 120.500 0.044 0.000 2.345 473 R HA 0.524 4.867 4.340 0.005 0.000 0.331 473 R C 0.285 176.713 176.300 0.214 0.000 1.067 473 R CA 0.053 56.243 56.100 0.149 0.000 0.962 473 R CB -0.431 30.067 30.300 0.330 0.000 0.987 473 R HN 0.411 nan 8.270 nan 0.000 0.451 474 I N 5.442 126.002 120.570 -0.017 0.000 2.342 474 I HA 0.211 4.384 4.170 0.005 0.000 0.291 474 I C -0.406 175.537 176.117 -0.290 0.000 1.010 474 I CA -0.426 60.832 61.300 -0.070 0.000 1.308 474 I CB 0.707 38.589 38.000 -0.196 0.000 1.400 474 I HN 0.521 nan 8.210 nan 0.000 0.488 475 Y N 5.807 126.081 120.300 -0.043 0.000 2.549 475 Y HA 0.624 5.177 4.550 0.005 0.000 0.339 475 Y C -0.493 175.378 175.900 -0.049 0.000 1.053 475 Y CA -1.075 57.000 58.100 -0.042 0.000 1.105 475 Y CB 1.920 40.392 38.460 0.020 0.000 1.258 475 Y HN 0.337 nan 8.280 nan 0.000 0.478 476 L N 2.331 123.634 121.223 0.133 0.000 2.356 476 L HA 0.636 4.979 4.340 0.005 0.000 0.277 476 L C -1.070 176.002 176.870 0.336 0.000 0.996 476 L CA -0.743 54.183 54.840 0.143 0.000 0.822 476 L CB 1.250 43.307 42.059 -0.003 0.000 1.256 476 L HN 0.851 nan 8.230 nan 0.000 0.413 477 C N 3.520 123.017 119.300 0.329 0.000 2.366 477 C HA 0.626 5.089 4.460 0.005 0.000 0.345 477 C C -0.238 174.931 174.990 0.299 0.000 1.209 477 C CA -0.601 58.600 59.018 0.304 0.000 2.050 477 C CB 0.965 28.815 27.740 0.184 0.000 2.359 477 C HN 0.925 nan 8.230 nan 0.000 0.527 478 D N 2.813 123.181 120.400 -0.053 0.000 2.295 478 D HA 0.348 4.991 4.640 0.005 0.000 0.248 478 D C 0.671 176.931 176.300 -0.067 0.000 1.154 478 D CA -0.364 53.388 54.000 -0.413 0.000 0.857 478 D CB 0.552 40.649 40.800 -1.171 0.000 1.117 478 D HN 0.556 nan 8.370 nan 0.000 0.468 479 I N 0.683 121.253 120.570 -0.000 0.000 3.914 479 I HA 0.449 4.622 4.170 0.005 0.000 0.333 479 I C 1.067 177.186 176.117 0.004 0.000 1.449 479 I CA -0.666 60.651 61.300 0.028 0.000 1.135 479 I CB 0.016 38.045 38.000 0.049 0.000 1.073 479 I HN 0.508 nan 8.210 nan 0.000 0.401 480 G N 2.649 111.436 108.800 -0.021 0.000 2.246 480 G HA2 -0.250 3.713 3.960 0.005 0.000 0.273 480 G HA3 -0.250 3.713 3.960 0.005 0.000 0.273 480 G C -0.060 174.827 174.900 -0.021 0.000 1.055 480 G CA -0.070 45.025 45.100 -0.009 0.000 0.851 480 G HN 0.540 nan 8.290 nan 0.000 0.500 481 I N 1.204 121.754 120.570 -0.033 0.000 2.379 481 I HA 0.232 4.405 4.170 0.005 0.000 0.290 481 I C -1.516 174.591 176.117 -0.016 0.000 1.063 481 I CA -2.034 59.188 61.300 -0.131 0.000 1.351 481 I CB 0.856 38.632 38.000 -0.374 0.000 1.410 481 I HN -0.053 nan 8.210 nan 0.000 0.505 482 P HA 0.024 nan 4.420 nan 0.000 0.271 482 P C 0.391 177.760 177.300 0.114 0.000 1.218 482 P CA -0.368 62.751 63.100 0.032 0.000 0.780 482 P CB 0.664 32.349 31.700 -0.026 0.000 0.901 483 Q N 1.325 121.256 119.800 0.218 0.000 2.197 483 Q HA -0.262 4.081 4.340 0.005 0.000 0.207 483 Q C 1.510 177.642 176.000 0.221 0.000 0.984 483 Q CA 1.744 57.746 55.803 0.330 0.000 0.869 483 Q CB 0.051 28.926 28.738 0.230 0.000 0.906 483 Q HN 0.527 nan 8.270 nan 0.000 0.426 484 Q N -0.900 118.940 119.800 0.066 0.000 2.297 484 Q HA -0.071 4.272 4.340 0.005 0.000 0.204 484 Q C 2.026 177.970 176.000 -0.092 0.000 0.962 484 Q CA 0.839 56.634 55.803 -0.014 0.000 0.879 484 Q CB 0.346 29.047 28.738 -0.061 0.000 0.947 484 Q HN 0.227 nan 8.270 nan 0.000 0.462 485 V N 0.109 119.922 119.914 -0.169 0.000 2.427 485 V HA -0.232 3.890 4.120 0.005 0.000 0.248 485 V C 1.664 177.597 176.094 -0.268 0.000 1.051 485 V CA 1.634 63.754 62.300 -0.299 0.000 1.048 485 V CB -0.549 31.031 31.823 -0.405 0.000 0.666 485 V HN 0.283 nan 8.190 nan 0.000 0.456 486 F N 0.485 120.345 119.950 -0.150 0.000 2.134 486 F HA -0.204 4.326 4.527 0.005 0.000 0.299 486 F C 2.624 178.384 175.800 -0.066 0.000 1.097 486 F CA 1.753 59.678 58.000 -0.125 0.000 1.264 486 F CB -0.657 38.257 39.000 -0.145 0.000 1.001 486 F HN 0.119 nan 8.300 nan 0.000 0.479 487 Q N -0.335 119.547 119.800 0.138 0.000 2.291 487 Q HA -0.208 4.135 4.340 0.005 0.000 0.205 487 Q C 2.036 178.051 176.000 0.026 0.000 0.970 487 Q CA 1.342 57.186 55.803 0.068 0.000 0.876 487 Q CB -0.201 28.563 28.738 0.044 0.000 0.935 487 Q HN 0.498 nan 8.270 nan 0.000 0.455 488 E N 0.075 120.269 120.200 -0.010 0.000 2.107 488 E HA -0.119 4.233 4.350 0.005 0.000 0.191 488 E C 1.311 177.906 176.600 -0.007 0.000 0.982 488 E CA 1.141 57.529 56.400 -0.019 0.000 0.809 488 E CB 0.356 30.026 29.700 -0.049 0.000 0.756 488 E HN 0.307 nan 8.360 nan 0.000 0.459 489 V N -2.263 117.642 119.914 -0.015 0.000 3.563 489 V HA 0.404 4.526 4.120 0.005 0.000 0.299 489 V C 0.950 177.059 176.094 0.026 0.000 1.290 489 V CA 0.362 62.659 62.300 -0.006 0.000 1.201 489 V CB -0.430 31.372 31.823 -0.035 0.000 1.045 489 V HN 0.288 nan 8.190 nan 0.000 0.425 490 G N 1.029 109.851 108.800 0.037 0.000 2.182 490 G HA2 -0.231 3.732 3.960 0.005 0.000 0.248 490 G HA3 -0.231 3.732 3.960 0.005 0.000 0.248 490 G C -0.249 174.690 174.900 0.065 0.000 1.042 490 G CA 0.359 45.485 45.100 0.044 0.000 0.775 490 G HN 0.668 nan 8.290 nan 0.000 0.501 491 I N 0.445 121.074 120.570 0.097 0.000 2.382 491 I HA 0.221 4.394 4.170 0.005 0.000 0.285 491 I C 0.160 176.339 176.117 0.102 0.000 1.007 491 I CA -1.061 60.313 61.300 0.122 0.000 1.142 491 I CB 1.532 39.659 38.000 0.213 0.000 1.289 491 I HN 0.091 nan 8.210 nan 0.000 0.453 492 N N 5.915 124.644 118.700 0.047 0.000 2.406 492 N HA 0.011 4.754 4.740 0.005 0.000 0.265 492 N C -1.249 174.215 175.510 -0.076 0.000 1.203 492 N CA 0.285 53.326 53.050 -0.015 0.000 0.945 492 N CB 0.191 38.681 38.487 0.005 0.000 1.165 492 N HN 0.427 nan 8.380 nan 0.000 0.485 493 Y N 3.187 123.274 120.300 -0.354 0.000 2.364 493 Y HA 0.430 4.983 4.550 0.005 0.000 0.340 493 Y C -1.090 174.420 175.900 -0.651 0.000 0.975 493 Y CA -0.810 56.986 58.100 -0.506 0.000 1.089 493 Y CB 0.972 38.936 38.460 -0.827 0.000 1.192 493 Y HN 0.596 nan 8.280 nan 0.000 0.454 494 H N 2.392 120.910 119.070 -0.920 0.000 2.744 494 H HA 0.281 4.840 4.556 0.005 0.000 0.339 494 H C -0.636 174.050 175.328 -1.070 0.000 1.004 494 H CA -0.870 54.700 56.048 -0.798 0.000 1.257 494 H CB 1.744 31.259 29.762 -0.411 0.000 1.552 494 H HN 0.630 nan 8.280 nan 0.000 0.522 495 S N 4.354 119.599 115.700 -0.758 0.000 2.629 495 S HA -0.021 4.452 4.470 0.005 0.000 0.302 495 S C -1.210 173.225 174.600 -0.276 0.000 1.244 495 S CA -0.882 57.077 58.200 -0.402 0.000 1.098 495 S CB 0.308 63.538 63.200 0.049 0.000 0.858 495 S HN 0.610 nan 8.310 nan 0.000 0.502 496 P HA 0.113 nan 4.420 nan 0.000 0.249 496 P C 0.560 177.639 177.300 -0.368 0.000 1.229 496 P CA 0.295 63.161 63.100 -0.390 0.000 0.788 496 P CB -0.053 31.366 31.700 -0.469 0.000 1.072 497 F N 0.491 120.391 119.950 -0.084 0.000 2.512 497 F HA 0.192 4.722 4.527 0.005 0.000 0.296 497 F C 2.198 177.955 175.800 -0.071 0.000 1.110 497 F CA 1.179 59.134 58.000 -0.076 0.000 1.446 497 F CB -0.954 37.973 39.000 -0.122 0.000 1.092 497 F HN 0.082 nan 8.300 nan 0.000 0.554 498 G N 0.649 109.497 108.800 0.080 0.000 2.620 498 G HA2 -0.445 3.518 3.960 0.005 0.000 0.315 498 G HA3 -0.445 3.518 3.960 0.005 0.000 0.315 498 G C 1.046 175.974 174.900 0.047 0.000 1.179 498 G CA 0.884 46.008 45.100 0.041 0.000 0.971 498 G HN 0.726 nan 8.290 nan 0.000 0.544 499 C N 0.631 119.964 119.300 0.055 0.000 3.115 499 C HA 0.781 5.244 4.460 0.005 0.000 0.277 499 C C 0.575 175.623 174.990 0.097 0.000 1.460 499 C CA -0.325 58.724 59.018 0.051 0.000 1.789 499 C CB -0.904 26.873 27.740 0.062 0.000 2.674 499 C HN 0.561 nan 8.230 nan 0.000 0.582 500 K N -0.092 120.375 120.400 0.112 0.000 2.156 500 K HA 0.536 4.858 4.320 0.005 0.000 0.250 500 K C -0.561 176.116 176.600 0.128 0.000 0.955 500 K CA -0.608 55.792 56.287 0.189 0.000 0.855 500 K CB 1.407 34.019 32.500 0.186 0.000 1.101 500 K HN 0.152 nan 8.250 nan 0.000 0.434 501 F N 0.226 120.188 119.950 0.020 0.000 2.714 501 F HA 0.096 4.626 4.527 0.005 0.000 0.294 501 F C 0.451 176.269 175.800 0.031 0.000 1.120 501 F CA -0.271 57.675 58.000 -0.090 0.000 1.398 501 F CB 1.068 39.998 39.000 -0.117 0.000 1.120 501 F HN 0.062 nan 8.300 nan 0.000 0.589 502 V N 2.412 122.495 119.914 0.282 0.000 2.577 502 V HA 0.419 4.541 4.120 0.005 0.000 0.303 502 V C -0.344 175.926 176.094 0.293 0.000 1.042 502 V CA -1.014 61.449 62.300 0.272 0.000 0.872 502 V CB 2.095 34.004 31.823 0.143 0.000 0.998 502 V HN 0.062 nan 8.190 nan 0.000 0.423 503 I N 3.051 123.807 120.570 0.310 0.000 2.689 503 I HA 0.777 4.950 4.170 0.005 0.000 0.299 503 I C -2.804 173.380 176.117 0.113 0.000 1.059 503 I CA -2.631 58.785 61.300 0.195 0.000 1.055 503 I CB 2.815 40.849 38.000 0.057 0.000 1.243 503 I HN 0.356 nan 8.210 nan 0.000 0.425 504 P HA 0.395 nan 4.420 nan 0.000 0.278 504 P C -1.182 175.757 177.300 -0.603 0.000 1.238 504 P CA -0.185 62.559 63.100 -0.593 0.000 0.794 504 P CB 1.426 32.872 31.700 -0.422 0.000 0.955 505 L N 2.972 123.754 121.223 -0.734 0.000 2.341 505 L HA 0.547 4.890 4.340 0.005 0.000 0.267 505 L C 0.176 176.636 176.870 -0.683 0.000 1.009 505 L CA -0.840 53.609 54.840 -0.651 0.000 0.819 505 L CB 1.780 43.563 42.059 -0.460 0.000 1.323 505 L HN 0.519 nan 8.230 nan 0.000 0.425 506 H N -0.899 118.202 119.070 0.051 0.000 2.865 506 H HA 0.602 5.161 4.556 0.005 0.000 0.372 506 H C -0.892 174.543 175.328 0.179 0.000 1.173 506 H CA -0.720 55.379 56.048 0.085 0.000 1.147 506 H CB 1.947 31.724 29.762 0.026 0.000 1.805 506 H HN 0.453 nan 8.280 nan 0.000 0.553 507 S N 0.000 115.848 115.700 0.247 0.000 2.498 507 S HA 0.000 4.473 4.470 0.005 0.000 0.327 507 S CA 0.000 58.266 58.200 0.111 0.000 1.107 507 S CB 0.000 63.243 63.200 0.071 0.000 0.593 507 S HN 0.000 nan 8.310 nan 0.000 0.517