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 1iih_1_B DATA FIRST_RESID 302 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ 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 302 S HA 0.000 nan 4.470 nan 0.000 0.327 302 S C 0.000 174.607 174.600 0.011 0.000 1.055 302 S CA 0.000 58.206 58.200 0.009 0.000 1.107 302 S CB 0.000 63.200 63.200 0.000 0.000 0.593 303 K N 3.078 123.490 120.400 0.021 0.000 2.143 303 K HA 0.569 4.889 4.320 0.000 0.000 0.272 303 K C -2.472 174.160 176.600 0.055 0.000 1.001 303 K CA -1.957 54.347 56.287 0.028 0.000 0.915 303 K CB 0.976 33.488 32.500 0.021 0.000 1.047 303 K HN 0.350 nan 8.250 nan 0.000 0.458 304 P HA -0.071 nan 4.420 nan 0.000 0.274 304 P C -1.016 176.337 177.300 0.087 0.000 1.260 304 P CA -0.473 62.666 63.100 0.065 0.000 0.793 304 P CB 0.419 32.157 31.700 0.064 0.000 1.048 305 Q N 1.316 121.164 119.800 0.080 0.000 2.255 305 Q HA 0.099 4.439 4.340 0.000 0.000 0.280 305 Q C -2.053 173.999 176.000 0.086 0.000 1.068 305 Q CA -1.365 54.485 55.803 0.078 0.000 0.911 305 Q CB 0.084 28.857 28.738 0.058 0.000 1.157 305 Q HN 0.228 nan 8.270 nan 0.000 0.380 306 P HA 0.232 nan 4.420 nan 0.000 0.274 306 P C -0.660 176.650 177.300 0.017 0.000 1.256 306 P CA -0.081 63.069 63.100 0.083 0.000 0.795 306 P CB 0.826 32.563 31.700 0.062 0.000 1.038 307 I N -0.042 120.538 120.570 0.017 0.000 2.545 307 I HA 0.539 4.709 4.170 0.000 0.000 0.292 307 I C -0.335 175.770 176.117 -0.019 0.000 1.040 307 I CA -0.924 60.367 61.300 -0.016 0.000 1.068 307 I CB 2.056 40.090 38.000 0.058 0.000 1.251 307 I HN 0.287 nan 8.210 nan 0.000 0.424 308 A N 5.159 127.928 122.820 -0.085 0.000 2.310 308 A HA 0.889 5.209 4.320 0.000 0.000 0.304 308 A C -0.706 176.910 177.584 0.054 0.000 1.231 308 A CA -0.456 51.571 52.037 -0.018 0.000 0.799 308 A CB 1.055 19.916 19.000 -0.231 0.000 1.162 308 A HN 0.746 nan 8.150 nan 0.000 0.486 309 A N 1.892 124.815 122.820 0.172 0.000 2.343 309 A HA 0.789 5.109 4.320 0.000 0.000 0.316 309 A C 0.126 177.755 177.584 0.075 0.000 1.104 309 A CA -0.017 52.069 52.037 0.081 0.000 0.768 309 A CB 1.142 20.147 19.000 0.009 0.000 1.213 309 A HN 2.067 nan 8.150 nan 0.000 0.456 310 A N 2.673 125.344 122.820 -0.248 0.000 2.316 310 A HA 0.493 4.813 4.320 0.000 0.000 0.311 310 A C 0.020 177.360 177.584 -0.406 0.000 1.339 310 A CA -0.465 51.233 52.037 -0.565 0.000 0.960 310 A CB -0.421 17.928 19.000 -1.085 0.000 1.152 310 A HN 0.709 nan 8.150 nan 0.000 0.547 311 N N 3.156 121.754 118.700 -0.171 0.000 2.602 311 N HA 0.107 4.847 4.740 0.000 0.000 0.238 311 N C 0.327 175.871 175.510 0.058 0.000 1.084 311 N CA -0.626 52.374 53.050 -0.083 0.000 0.952 311 N CB 0.051 38.515 38.487 -0.038 0.000 1.244 311 N HN 0.697 nan 8.380 nan 0.000 0.512 312 W N 3.194 124.434 121.300 -0.100 0.000 2.525 312 W HA 0.057 4.717 4.660 0.000 0.000 0.259 312 W C 1.079 177.547 176.519 -0.086 0.000 1.253 312 W CA -0.018 57.273 57.345 -0.090 0.000 1.262 312 W CB -0.450 28.963 29.460 -0.078 0.000 1.122 312 W HN 0.507 nan 8.180 nan 0.000 0.607 313 K N -1.469 118.986 120.400 0.091 0.000 1.888 313 K HA -0.345 3.975 4.320 0.000 0.000 0.330 313 K C 0.187 176.789 176.600 0.003 0.000 1.719 313 K CA 1.273 57.551 56.287 -0.014 0.000 0.669 313 K CB -1.604 30.885 32.500 -0.019 0.000 0.941 313 K HN 0.039 nan 8.250 nan 0.000 0.795 314 C N 3.420 122.716 119.300 -0.007 0.000 2.560 314 C HA 0.329 4.789 4.460 0.000 0.000 0.506 314 C C -0.614 174.376 174.990 0.001 0.000 1.116 314 C CA -0.299 58.715 59.018 -0.008 0.000 1.425 314 C CB -2.229 25.508 27.740 -0.005 0.000 1.543 314 C HN 0.375 nan 8.230 nan 0.000 0.586 315 N N 1.076 119.778 118.700 0.003 0.000 2.732 315 N HA 0.719 5.460 4.740 0.000 0.000 0.259 315 N C -0.426 175.040 175.510 -0.073 0.000 1.402 315 N CA 0.381 53.407 53.050 -0.039 0.000 0.829 315 N CB 2.104 40.547 38.487 -0.072 0.000 1.495 315 N HN 0.753 nan 8.380 nan 0.000 0.511 316 G N -0.036 108.681 108.800 -0.138 0.000 2.440 316 G HA2 0.190 4.150 3.960 0.000 0.000 0.684 316 G HA3 0.190 4.150 3.960 0.000 0.000 0.684 316 G C -1.222 173.587 174.900 -0.150 0.000 1.309 316 G CA -0.220 44.723 45.100 -0.262 0.000 0.931 316 G HN 0.992 nan 8.290 nan 0.000 0.612 317 S N -1.139 114.402 115.700 -0.263 0.000 2.607 317 S HA 0.630 5.100 4.470 0.000 0.000 0.273 317 S C 0.882 175.319 174.600 -0.271 0.000 1.148 317 S CA 0.321 58.425 58.200 -0.159 0.000 0.833 317 S CB 1.919 65.055 63.200 -0.107 0.000 1.130 317 S HN 0.922 nan 8.310 nan 0.000 0.470 318 Q N 0.712 120.421 119.800 -0.151 0.000 2.077 318 Q HA -0.243 4.097 4.340 0.000 0.000 0.206 318 Q C 2.063 177.962 176.000 -0.169 0.000 0.989 318 Q CA 2.115 57.826 55.803 -0.152 0.000 0.853 318 Q CB -0.322 28.392 28.738 -0.039 0.000 0.907 318 Q HN 0.858 nan 8.270 nan 0.000 0.418 319 Q N 0.583 120.303 119.800 -0.133 0.000 2.020 319 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 319 Q C 2.292 178.191 176.000 -0.168 0.000 0.982 319 Q CA 2.045 57.774 55.803 -0.124 0.000 0.838 319 Q CB -0.117 28.565 28.738 -0.092 0.000 0.899 319 Q HN 0.408 nan 8.270 nan 0.000 0.423 320 S N 0.052 115.632 115.700 -0.201 0.000 2.382 320 S HA -0.138 4.332 4.470 0.000 0.000 0.228 320 S C 1.970 176.366 174.600 -0.339 0.000 1.027 320 S CA 1.177 59.232 58.200 -0.243 0.000 0.991 320 S CB -0.481 62.570 63.200 -0.248 0.000 0.823 320 S HN 0.463 nan 8.310 nan 0.000 0.469 321 L N 1.152 122.125 121.223 -0.417 0.000 2.131 321 L HA 0.017 4.357 4.340 0.000 0.000 0.206 321 L C 2.895 179.556 176.870 -0.348 0.000 1.087 321 L CA 1.117 55.630 54.840 -0.545 0.000 0.767 321 L CB -0.752 40.870 42.059 -0.727 0.000 0.917 321 L HN 0.359 nan 8.230 nan 0.000 0.441 322 S N 0.002 115.555 115.700 -0.245 0.000 2.382 322 S HA -0.198 4.272 4.470 0.000 0.000 0.228 322 S C 1.725 176.221 174.600 -0.172 0.000 1.027 322 S CA 1.307 59.410 58.200 -0.163 0.000 0.991 322 S CB -0.232 62.900 63.200 -0.113 0.000 0.823 322 S HN 0.449 nan 8.310 nan 0.000 0.469 323 E N 1.101 121.189 120.200 -0.187 0.000 2.023 323 E HA -0.123 4.227 4.350 0.000 0.000 0.196 323 E C 1.974 178.437 176.600 -0.229 0.000 1.003 323 E CA 0.980 57.279 56.400 -0.170 0.000 0.809 323 E CB -0.263 29.348 29.700 -0.149 0.000 0.755 323 E HN 0.197 nan 8.360 nan 0.000 0.449 324 L N 0.825 121.849 121.223 -0.333 0.000 2.051 324 L HA -0.228 4.112 4.340 0.000 0.000 0.214 324 L C 2.343 178.746 176.870 -0.778 0.000 1.076 324 L CA 1.666 56.183 54.840 -0.537 0.000 0.758 324 L CB -0.974 40.714 42.059 -0.618 0.000 0.890 324 L HN 0.262 nan 8.230 nan 0.000 0.433 325 I N -0.539 119.726 120.570 -0.508 0.000 2.361 325 I HA -0.285 3.885 4.170 0.000 0.000 0.251 325 I C 2.072 178.092 176.117 -0.161 0.000 1.133 325 I CA 0.980 62.087 61.300 -0.322 0.000 1.413 325 I CB -0.321 37.599 38.000 -0.134 0.000 1.073 325 I HN 0.242 nan 8.210 nan 0.000 0.424 326 D N 0.790 121.107 120.400 -0.138 0.000 2.117 326 D HA -0.148 4.492 4.640 0.000 0.000 0.198 326 D C 2.141 178.433 176.300 -0.014 0.000 0.982 326 D CA 1.051 55.015 54.000 -0.061 0.000 0.828 326 D CB -0.263 40.502 40.800 -0.057 0.000 0.967 326 D HN 0.250 nan 8.370 nan 0.000 0.464 327 L N 0.035 121.243 121.223 -0.024 0.000 1.989 327 L HA -0.208 4.132 4.340 0.000 0.000 0.211 327 L C 2.258 179.255 176.870 0.211 0.000 1.071 327 L CA 1.269 56.156 54.840 0.077 0.000 0.749 327 L CB -0.273 41.831 42.059 0.076 0.000 0.890 327 L HN -0.130 nan 8.230 nan 0.000 0.431 328 F N 0.692 120.621 119.950 -0.034 0.000 2.063 328 F HA -0.321 4.205 4.527 -0.000 0.000 0.298 328 F C 2.578 178.314 175.800 -0.107 0.000 1.109 328 F CA 1.620 59.523 58.000 -0.163 0.000 1.212 328 F CB -1.540 37.161 39.000 -0.498 0.000 0.973 328 F HN 0.272 nan 8.300 nan 0.000 0.480 329 N N -0.183 118.595 118.700 0.130 0.000 2.149 329 N HA -0.148 4.592 4.740 0.000 0.000 0.188 329 N C 2.028 177.637 175.510 0.165 0.000 1.019 329 N CA 1.447 54.579 53.050 0.138 0.000 0.857 329 N CB -0.573 37.943 38.487 0.048 0.000 0.997 329 N HN 0.128 nan 8.380 nan 0.000 0.426 330 S N -0.550 115.233 115.700 0.139 0.000 2.428 330 S HA 0.020 4.490 4.470 0.000 0.000 0.230 330 S C 0.729 175.411 174.600 0.137 0.000 1.014 330 S CA 0.522 58.785 58.200 0.106 0.000 0.957 330 S CB 0.001 63.251 63.200 0.083 0.000 0.784 330 S HN 0.313 nan 8.310 nan 0.000 0.499 331 T N 2.737 117.415 114.554 0.207 0.000 2.919 331 T HA 0.253 4.603 4.350 0.000 0.000 0.302 331 T C 0.116 174.982 174.700 0.277 0.000 1.031 331 T CA -0.160 62.070 62.100 0.217 0.000 1.127 331 T CB 0.990 69.990 68.868 0.220 0.000 0.952 331 T HN 0.277 nan 8.240 nan 0.000 0.540 332 S N 3.332 119.147 115.700 0.193 0.000 2.438 332 S HA 0.564 5.034 4.470 0.000 0.000 0.316 332 S C -0.492 174.213 174.600 0.176 0.000 1.084 332 S CA -0.881 57.424 58.200 0.175 0.000 1.107 332 S CB -0.109 63.148 63.200 0.095 0.000 0.981 332 S HN 0.554 nan 8.310 nan 0.000 0.466 333 I N 4.505 125.205 120.570 0.218 0.000 2.355 333 I HA 0.345 4.515 4.170 0.000 0.000 0.288 333 I C 0.732 176.898 176.117 0.081 0.000 0.999 333 I CA -0.632 60.733 61.300 0.108 0.000 1.163 333 I CB 1.369 39.365 38.000 -0.006 0.000 1.316 333 I HN 0.726 nan 8.210 nan 0.000 0.454 334 N N 3.997 122.775 118.700 0.132 0.000 2.388 334 N HA 0.004 4.744 4.740 0.000 0.000 0.176 334 N C 0.370 175.959 175.510 0.131 0.000 1.062 334 N CA 0.359 53.481 53.050 0.119 0.000 0.895 334 N CB 0.323 38.876 38.487 0.110 0.000 1.018 334 N HN 0.627 nan 8.380 nan 0.000 0.456 335 H N 0.172 119.237 119.070 -0.009 0.000 2.544 335 H HA 0.321 4.877 4.556 0.001 0.000 0.342 335 H C -0.963 174.352 175.328 -0.022 0.000 1.185 335 H CA -0.560 55.478 56.048 -0.017 0.000 1.264 335 H CB 0.628 30.372 29.762 -0.031 0.000 1.607 335 H HN -0.193 nan 8.280 nan 0.000 0.550 336 D N 0.928 121.328 120.400 -0.000 0.000 2.374 336 D HA 0.307 4.947 4.640 0.000 0.000 0.240 336 D C -1.046 175.185 176.300 -0.115 0.000 1.229 336 D CA -0.194 53.767 54.000 -0.066 0.000 0.895 336 D CB 0.025 40.828 40.800 0.006 0.000 1.046 336 D HN 0.393 nan 8.370 nan 0.000 0.498 337 V N 3.689 123.444 119.914 -0.264 0.000 2.808 337 V HA 0.404 4.524 4.120 0.000 0.000 0.308 337 V C -1.513 174.424 176.094 -0.263 0.000 1.099 337 V CA -0.806 61.328 62.300 -0.276 0.000 0.920 337 V CB 2.049 33.611 31.823 -0.434 0.000 1.014 337 V HN 0.538 nan 8.190 nan 0.000 0.425 338 Q N 5.260 124.937 119.800 -0.204 0.000 2.360 338 Q HA 0.488 4.828 4.340 0.000 0.000 0.254 338 Q C -0.957 174.812 176.000 -0.385 0.000 0.975 338 Q CA -0.053 55.605 55.803 -0.241 0.000 0.912 338 Q CB 0.871 29.545 28.738 -0.107 0.000 1.212 338 Q HN 0.876 nan 8.270 nan 0.000 0.452 339 C N 3.882 122.829 119.300 -0.589 0.000 2.388 339 C HA 0.725 5.185 4.460 0.000 0.000 0.362 339 C C -0.303 174.284 174.990 -0.672 0.000 1.266 339 C CA -0.791 57.748 59.018 -0.799 0.000 2.028 339 C CB 0.332 27.086 27.740 -1.643 0.000 2.440 339 C HN 0.667 nan 8.230 nan 0.000 0.547 340 V N 4.026 123.652 119.914 -0.481 0.000 2.604 340 V HA 0.570 4.690 4.120 0.000 0.000 0.305 340 V C -0.399 175.511 176.094 -0.307 0.000 1.043 340 V CA -0.455 61.579 62.300 -0.444 0.000 0.888 340 V CB 1.782 33.301 31.823 -0.507 0.000 0.995 340 V HN 0.660 nan 8.190 nan 0.000 0.429 341 V N 3.359 123.104 119.914 -0.282 0.000 2.407 341 V HA 0.728 4.848 4.120 0.000 0.000 0.291 341 V C 0.272 176.120 176.094 -0.410 0.000 1.018 341 V CA -0.529 61.511 62.300 -0.433 0.000 0.842 341 V CB 1.641 33.221 31.823 -0.404 0.000 0.996 341 V HN 0.993 nan 8.190 nan 0.000 0.426 342 A N 4.068 126.602 122.820 -0.475 0.000 2.322 342 A HA 0.747 5.067 4.320 0.000 0.000 0.327 342 A C 0.395 177.896 177.584 -0.139 0.000 1.394 342 A CA -0.309 51.584 52.037 -0.240 0.000 0.921 342 A CB 0.422 19.331 19.000 -0.153 0.000 1.153 342 A HN 0.937 nan 8.150 nan 0.000 0.523 343 S N 1.584 117.290 115.700 0.009 0.000 2.722 343 S HA 0.720 5.190 4.470 0.000 0.000 0.292 343 S C 0.529 175.179 174.600 0.083 0.000 1.135 343 S CA 0.079 58.454 58.200 0.292 0.000 1.003 343 S CB 0.768 64.272 63.200 0.507 0.000 1.067 343 S HN 1.277 nan 8.310 nan 0.000 0.546 344 T N -0.628 113.996 114.554 0.118 0.000 2.855 344 T HA 0.161 4.511 4.350 0.000 0.000 0.322 344 T C 0.743 175.355 174.700 -0.147 0.000 1.088 344 T CA -0.231 61.786 62.100 -0.138 0.000 1.104 344 T CB -0.410 68.386 68.868 -0.119 0.000 0.996 344 T HN 0.446 nan 8.240 nan 0.000 0.549 345 F N 0.907 120.827 119.950 -0.051 0.000 2.154 345 F HA -0.054 4.473 4.527 -0.000 0.000 0.301 345 F C 2.683 178.405 175.800 -0.130 0.000 1.087 345 F CA 0.726 58.669 58.000 -0.095 0.000 1.274 345 F CB -1.309 37.618 39.000 -0.122 0.000 1.009 345 F HN 0.369 nan 8.300 nan 0.000 0.485 346 V N -0.740 119.170 119.914 -0.007 0.000 2.490 346 V HA -0.298 3.823 4.120 0.000 0.000 0.250 346 V C 1.681 177.710 176.094 -0.109 0.000 1.061 346 V CA 2.154 64.368 62.300 -0.142 0.000 1.064 346 V CB -0.720 30.904 31.823 -0.333 0.000 0.670 346 V HN 0.479 nan 8.190 nan 0.000 0.461 347 H N -1.815 117.308 119.070 0.088 0.000 2.586 347 H HA 0.241 4.797 4.556 -0.000 0.000 0.273 347 H C 1.971 177.397 175.328 0.163 0.000 0.997 347 H CA -0.190 55.923 56.048 0.108 0.000 1.177 347 H CB 0.253 30.075 29.762 0.100 0.000 1.471 347 H HN 0.290 nan 8.280 nan 0.000 0.538 348 L N 0.373 121.752 121.223 0.259 0.000 2.079 348 L HA -0.193 4.147 4.340 0.000 0.000 0.210 348 L C 2.676 179.807 176.870 0.435 0.000 1.081 348 L CA 0.978 56.005 54.840 0.311 0.000 0.752 348 L CB -0.364 41.846 42.059 0.252 0.000 0.896 348 L HN 0.390 nan 8.230 nan 0.000 0.433 349 A N 0.165 123.249 122.820 0.440 0.000 1.835 349 A HA -0.298 4.022 4.320 0.000 0.000 0.215 349 A C 2.367 180.092 177.584 0.234 0.000 1.199 349 A CA 2.101 54.387 52.037 0.414 0.000 0.615 349 A CB -0.678 18.553 19.000 0.384 0.000 0.838 349 A HN 0.435 nan 8.150 nan 0.000 0.444 350 M N -0.583 119.140 119.600 0.206 0.000 2.082 350 M HA -0.184 4.296 4.480 0.000 0.000 0.258 350 M C 2.060 178.438 176.300 0.129 0.000 1.069 350 M CA 2.547 57.931 55.300 0.140 0.000 1.102 350 M CB -0.626 32.051 32.600 0.129 0.000 1.336 350 M HN 0.413 nan 8.290 nan 0.000 0.404 351 T N 1.355 116.015 114.554 0.177 0.000 2.674 351 T HA -0.200 4.150 4.350 0.000 0.000 0.265 351 T C 1.635 176.413 174.700 0.130 0.000 1.039 351 T CA 2.154 64.356 62.100 0.171 0.000 1.150 351 T CB -0.373 68.639 68.868 0.240 0.000 0.864 351 T HN 0.602 nan 8.240 nan 0.000 0.427 352 K N 1.192 121.680 120.400 0.145 0.000 2.209 352 K HA -0.084 4.236 4.320 0.000 0.000 0.204 352 K C 2.211 178.843 176.600 0.053 0.000 1.048 352 K CA 1.426 57.773 56.287 0.100 0.000 0.940 352 K CB -0.077 32.489 32.500 0.110 0.000 0.729 352 K HN 0.323 nan 8.250 nan 0.000 0.451 353 E N 1.285 121.517 120.200 0.053 0.000 2.112 353 E HA -0.159 4.191 4.350 0.000 0.000 0.190 353 E C 2.035 178.650 176.600 0.024 0.000 0.979 353 E CA 0.700 57.116 56.400 0.026 0.000 0.814 353 E CB 0.098 29.814 29.700 0.027 0.000 0.762 353 E HN 0.408 nan 8.360 nan 0.000 0.460 354 R N 0.103 120.622 120.500 0.033 0.000 2.237 354 R HA 0.120 4.460 4.340 0.000 0.000 0.195 354 R C 0.841 177.152 176.300 0.018 0.000 0.956 354 R CA -0.225 55.887 56.100 0.019 0.000 1.029 354 R CB 0.227 30.534 30.300 0.012 0.000 0.972 354 R HN 0.118 nan 8.270 nan 0.000 0.493 355 L N 3.030 124.272 121.223 0.033 0.000 2.515 355 L HA 0.037 4.377 4.340 0.000 0.000 0.281 355 L C 0.630 177.524 176.870 0.039 0.000 1.131 355 L CA 0.836 55.692 54.840 0.027 0.000 0.905 355 L CB 0.982 43.069 42.059 0.048 0.000 1.246 355 L HN 0.261 nan 8.230 nan 0.000 0.463 356 S N 3.307 119.030 115.700 0.037 0.000 2.499 356 S HA -0.009 4.461 4.470 0.000 0.000 0.225 356 S C 0.961 175.614 174.600 0.087 0.000 1.050 356 S CA -0.198 58.030 58.200 0.046 0.000 0.928 356 S CB -0.249 62.963 63.200 0.019 0.000 0.803 356 S HN 0.723 nan 8.310 nan 0.000 0.506 357 H N 5.306 124.383 119.070 0.011 0.000 3.231 357 H HA 0.065 4.621 4.556 0.000 0.000 0.280 357 H C -1.525 173.890 175.328 0.144 0.000 0.901 357 H CA -0.545 55.552 56.048 0.080 0.000 1.414 357 H CB 1.000 30.813 29.762 0.085 0.000 1.433 357 H HN 0.235 nan 8.280 nan 0.000 0.549 358 P HA -0.090 nan 4.420 nan 0.000 0.222 358 P C 0.672 178.113 177.300 0.235 0.000 1.147 358 P CA 1.213 64.432 63.100 0.199 0.000 0.790 358 P CB 0.314 32.059 31.700 0.075 0.000 0.780 359 K N -1.704 118.940 120.400 0.407 0.000 2.444 359 K HA 0.134 4.454 4.320 0.000 0.000 0.193 359 K C 0.076 176.583 176.600 -0.155 0.000 1.024 359 K CA 0.050 56.378 56.287 0.068 0.000 1.077 359 K CB -0.097 32.380 32.500 -0.038 0.000 0.833 359 K HN 0.130 nan 8.250 nan 0.000 0.517 360 F N 0.590 120.481 119.950 -0.099 0.000 2.450 360 F HA 0.278 4.805 4.527 -0.001 0.000 0.332 360 F C 0.209 175.916 175.800 -0.155 0.000 1.093 360 F CA -1.214 56.680 58.000 -0.177 0.000 1.003 360 F CB 1.404 40.320 39.000 -0.141 0.000 1.151 360 F HN -0.312 nan 8.300 nan 0.000 0.474 361 V N 2.312 122.147 119.914 -0.131 0.000 3.074 361 V HA 0.659 4.779 4.120 0.000 0.000 0.314 361 V C -0.719 175.268 176.094 -0.179 0.000 1.117 361 V CA -1.012 61.178 62.300 -0.184 0.000 1.014 361 V CB 2.073 33.649 31.823 -0.412 0.000 1.057 361 V HN 0.687 nan 8.190 nan 0.000 0.438 362 I N 0.919 121.443 120.570 -0.077 0.000 2.577 362 I HA 0.952 5.122 4.170 0.000 0.000 0.305 362 I C -0.257 175.878 176.117 0.031 0.000 0.986 362 I CA -0.587 60.699 61.300 -0.024 0.000 1.189 362 I CB 1.351 39.389 38.000 0.063 0.000 1.355 362 I HN 1.175 nan 8.210 nan 0.000 0.476 363 A N 4.987 127.832 122.820 0.040 0.000 2.449 363 A HA 0.868 5.188 4.320 0.000 0.000 0.302 363 A C -0.463 177.187 177.584 0.110 0.000 1.048 363 A CA -0.418 51.706 52.037 0.145 0.000 0.708 363 A CB 1.329 20.390 19.000 0.103 0.000 1.274 363 A HN 1.257 nan 8.150 nan 0.000 0.410 364 A N 0.528 123.446 122.820 0.163 0.000 2.271 364 A HA 0.582 4.903 4.320 0.000 0.000 0.288 364 A C 0.476 178.043 177.584 -0.029 0.000 1.094 364 A CA -0.300 51.785 52.037 0.081 0.000 0.828 364 A CB 0.444 19.582 19.000 0.230 0.000 1.091 364 A HN 0.869 nan 8.150 nan 0.000 0.493 365 Q N -0.246 119.429 119.800 -0.208 0.000 2.356 365 Q HA 0.152 4.492 4.340 0.000 0.000 0.205 365 Q C 0.263 176.195 176.000 -0.113 0.000 0.901 365 Q CA 0.228 55.919 55.803 -0.186 0.000 0.938 365 Q CB 0.262 28.832 28.738 -0.279 0.000 1.081 365 Q HN 0.788 nan 8.270 nan 0.000 0.517 366 N N -1.393 117.290 118.700 -0.027 0.000 3.465 366 N HA 0.487 5.227 4.740 0.000 0.000 0.244 366 N C -2.097 173.520 175.510 0.179 0.000 1.454 366 N CA 0.155 53.244 53.050 0.064 0.000 0.865 366 N CB 1.095 39.622 38.487 0.066 0.000 1.439 366 N HN -0.025 nan 8.380 nan 0.000 0.480 367 A N 0.160 123.019 122.820 0.065 0.000 2.415 367 A HA 0.544 4.865 4.320 0.000 0.000 0.294 367 A C -1.784 175.747 177.584 -0.088 0.000 1.019 367 A CA -0.597 51.433 52.037 -0.011 0.000 0.603 367 A CB 0.191 19.147 19.000 -0.073 0.000 1.382 367 A HN 0.697 nan 8.150 nan 0.000 0.483 368 I N -3.015 117.475 120.570 -0.132 0.000 2.892 368 I HA 0.813 4.983 4.170 0.000 0.000 0.306 368 I C 0.930 176.956 176.117 -0.152 0.000 1.078 368 I CA -0.522 60.673 61.300 -0.174 0.000 1.032 368 I CB 2.063 39.899 38.000 -0.274 0.000 1.229 368 I HN 0.954 nan 8.210 nan 0.000 0.435 369 A N 2.791 125.521 122.820 -0.150 0.000 1.898 369 A HA 0.096 4.416 4.320 0.000 0.000 0.216 369 A C 0.984 178.535 177.584 -0.056 0.000 1.181 369 A CA 1.227 53.203 52.037 -0.102 0.000 0.620 369 A CB -0.185 18.760 19.000 -0.093 0.000 0.819 369 A HN 0.700 nan 8.150 nan 0.000 0.442 370 K N -0.286 120.079 120.400 -0.059 0.000 2.385 370 K HA 0.556 4.876 4.320 0.000 0.000 0.248 370 K C -0.740 175.914 176.600 0.091 0.000 0.955 370 K CA -0.443 55.859 56.287 0.025 0.000 0.816 370 K CB 1.837 34.375 32.500 0.063 0.000 1.250 370 K HN 0.147 nan 8.250 nan 0.000 0.434 371 S N -0.279 115.487 115.700 0.110 0.000 2.645 371 S HA 0.762 5.232 4.470 0.000 0.000 0.266 371 S C 0.466 175.203 174.600 0.228 0.000 1.258 371 S CA 0.269 58.558 58.200 0.148 0.000 0.990 371 S CB 1.175 64.421 63.200 0.076 0.000 0.967 371 S HN 0.874 nan 8.310 nan 0.000 0.556 372 G N -0.257 108.648 108.800 0.175 0.000 2.347 372 G HA2 0.390 4.351 3.960 0.000 0.000 0.224 372 G HA3 0.390 4.351 3.960 0.000 0.000 0.224 372 G C -1.299 173.409 174.900 -0.320 0.000 1.318 372 G CA -0.308 44.755 45.100 -0.061 0.000 1.016 372 G HN 1.005 nan 8.290 nan 0.000 0.469 373 A N 0.109 122.459 122.820 -0.782 0.000 3.015 373 A HA 0.711 5.031 4.320 0.000 0.000 0.293 373 A C -0.703 176.245 177.584 -1.062 0.000 1.572 373 A CA -0.161 51.458 52.037 -0.698 0.000 1.274 373 A CB -1.189 17.544 19.000 -0.445 0.000 1.156 373 A HN 0.885 nan 8.150 nan 0.000 0.562 374 F N 0.875 120.805 119.950 -0.033 0.000 2.584 374 F HA 0.165 4.691 4.527 -0.000 0.000 0.328 374 F C 0.707 176.479 175.800 -0.047 0.000 1.407 374 F CA -0.530 57.448 58.000 -0.037 0.000 1.145 374 F CB 0.909 39.883 39.000 -0.044 0.000 1.440 374 F HN 0.213 nan 8.300 nan 0.000 0.580 375 T N 1.373 115.963 114.554 0.059 0.000 2.778 375 T HA 0.291 4.641 4.350 0.000 0.000 0.282 375 T C 1.133 175.849 174.700 0.027 0.000 0.983 375 T CA 1.763 63.875 62.100 0.020 0.000 1.193 375 T CB 0.312 69.181 68.868 0.001 0.000 0.938 375 T HN 0.995 nan 8.240 nan 0.000 0.523 376 G N 3.259 112.058 108.800 -0.002 0.000 2.213 376 G HA2 -0.165 3.795 3.960 0.000 0.000 0.226 376 G HA3 -0.165 3.795 3.960 0.000 0.000 0.226 376 G C -0.011 174.857 174.900 -0.054 0.000 0.992 376 G CA -0.420 44.667 45.100 -0.021 0.000 0.632 376 G HN 0.616 nan 8.290 nan 0.000 0.511 377 E N -0.150 120.025 120.200 -0.042 0.000 2.250 377 E HA 0.657 5.007 4.350 0.000 0.000 0.265 377 E C -0.368 176.111 176.600 -0.202 0.000 1.033 377 E CA -0.637 55.700 56.400 -0.105 0.000 0.888 377 E CB 2.380 32.048 29.700 -0.055 0.000 1.151 377 E HN 0.252 nan 8.360 nan 0.000 0.412 378 V N 1.430 121.147 119.914 -0.330 0.000 2.444 378 V HA 0.225 4.345 4.120 0.000 0.000 0.294 378 V C 0.082 176.037 176.094 -0.232 0.000 1.022 378 V CA -0.748 61.303 62.300 -0.415 0.000 0.850 378 V CB 1.518 32.757 31.823 -0.973 0.000 0.992 378 V HN 0.735 nan 8.190 nan 0.000 0.426 379 S N 4.644 120.263 115.700 -0.134 0.000 2.616 379 S HA 0.574 5.044 4.470 0.000 0.000 0.277 379 S C 1.065 175.651 174.600 -0.023 0.000 1.234 379 S CA -0.749 57.410 58.200 -0.069 0.000 1.028 379 S CB 1.315 64.507 63.200 -0.013 0.000 0.988 379 S HN 0.506 nan 8.310 nan 0.000 0.522 380 L N 0.987 122.202 121.223 -0.014 0.000 2.021 380 L HA -0.090 4.250 4.340 0.000 0.000 0.215 380 L C -0.685 176.311 176.870 0.210 0.000 1.074 380 L CA 1.624 56.517 54.840 0.089 0.000 0.760 380 L CB -1.900 40.182 42.059 0.039 0.000 0.889 380 L HN 0.522 nan 8.230 nan 0.000 0.433 381 P HA -0.167 nan 4.420 nan 0.000 0.216 381 P C 1.816 179.180 177.300 0.107 0.000 1.150 381 P CA 1.485 64.653 63.100 0.114 0.000 0.837 381 P CB 0.021 31.766 31.700 0.074 0.000 0.786 382 I N -1.342 119.275 120.570 0.079 0.000 2.179 382 I HA -0.237 3.933 4.170 0.000 0.000 0.242 382 I C 2.364 178.550 176.117 0.116 0.000 1.088 382 I CA 1.353 62.690 61.300 0.061 0.000 1.357 382 I CB -0.700 37.289 38.000 -0.018 0.000 1.051 382 I HN -0.121 nan 8.210 nan 0.000 0.409 383 L N 0.403 121.718 121.223 0.152 0.000 1.989 383 L HA -0.278 4.062 4.340 0.000 0.000 0.211 383 L C 2.665 179.700 176.870 0.275 0.000 1.071 383 L CA 1.619 56.617 54.840 0.263 0.000 0.749 383 L CB -0.705 41.598 42.059 0.408 0.000 0.890 383 L HN 0.225 nan 8.230 nan 0.000 0.431 384 K N 0.329 120.867 120.400 0.230 0.000 2.009 384 K HA -0.285 4.035 4.320 0.000 0.000 0.210 384 K C 1.824 178.465 176.600 0.069 0.000 1.049 384 K CA 2.282 58.584 56.287 0.026 0.000 0.929 384 K CB -0.217 32.288 32.500 0.008 0.000 0.714 384 K HN 0.231 nan 8.250 nan 0.000 0.440 385 D N -0.392 120.074 120.400 0.110 0.000 2.172 385 D HA -0.223 4.417 4.640 0.000 0.000 0.196 385 D C 1.495 177.895 176.300 0.166 0.000 0.999 385 D CA 1.201 55.269 54.000 0.114 0.000 0.856 385 D CB -0.124 40.743 40.800 0.112 0.000 0.934 385 D HN 0.233 nan 8.370 nan 0.000 0.453 386 F N -0.708 119.266 119.950 0.039 0.000 2.811 386 F HA 0.243 4.772 4.527 0.002 0.000 0.301 386 F C 1.766 177.595 175.800 0.047 0.000 1.151 386 F CA 0.985 59.014 58.000 0.049 0.000 1.412 386 F CB 0.493 39.538 39.000 0.075 0.000 1.113 386 F HN 0.159 nan 8.300 nan 0.000 0.579 387 G N 0.175 109.065 108.800 0.150 0.000 2.176 387 G HA2 -0.215 3.745 3.960 0.000 0.000 0.232 387 G HA3 -0.215 3.745 3.960 0.000 0.000 0.232 387 G C -0.175 174.803 174.900 0.129 0.000 0.986 387 G CA 0.081 45.224 45.100 0.072 0.000 0.643 387 G HN 0.187 nan 8.290 nan 0.000 0.522 388 V N 1.560 121.593 119.914 0.199 0.000 2.432 388 V HA 0.424 4.545 4.120 0.000 0.000 0.275 388 V C 0.799 176.905 176.094 0.021 0.000 1.043 388 V CA -0.217 62.218 62.300 0.226 0.000 0.925 388 V CB 1.516 33.560 31.823 0.368 0.000 0.985 388 V HN 0.332 nan 8.190 nan 0.000 0.466 389 N N 2.274 121.041 118.700 0.111 0.000 2.171 389 N HA 0.114 4.854 4.740 0.000 0.000 0.212 389 N C -0.629 175.040 175.510 0.265 0.000 1.184 389 N CA 0.081 53.078 53.050 -0.088 0.000 0.888 389 N CB 0.902 39.370 38.487 -0.030 0.000 1.038 389 N HN 0.598 nan 8.380 nan 0.000 0.517 390 W N 1.177 122.644 121.300 0.278 0.000 2.781 390 W HA 0.676 5.335 4.660 -0.001 0.000 0.345 390 W C -0.453 176.233 176.519 0.277 0.000 1.085 390 W CA -0.577 56.928 57.345 0.267 0.000 1.198 390 W CB 1.202 30.734 29.460 0.120 0.000 1.423 390 W HN -0.242 nan 8.180 nan 0.000 0.532 391 I N 1.477 122.263 120.570 0.359 0.000 2.743 391 I HA 0.454 4.624 4.170 0.000 0.000 0.292 391 I C -1.717 174.448 176.117 0.080 0.000 1.343 391 I CA -0.648 60.734 61.300 0.137 0.000 1.038 391 I CB 1.611 39.538 38.000 -0.122 0.000 1.311 391 I HN 0.086 nan 8.210 nan 0.000 0.426 392 V N 7.797 127.743 119.914 0.055 0.000 2.383 392 V HA 0.524 4.644 4.120 0.000 0.000 0.275 392 V C -0.153 175.945 176.094 0.006 0.000 1.036 392 V CA -0.307 62.018 62.300 0.042 0.000 0.889 392 V CB 1.006 32.852 31.823 0.038 0.000 0.985 392 V HN 0.504 nan 8.190 nan 0.000 0.459 393 L N 3.317 124.537 121.223 -0.005 0.000 2.370 393 L HA 0.796 5.136 4.340 0.000 0.000 0.266 393 L C 1.085 177.950 176.870 -0.007 0.000 1.002 393 L CA -0.379 54.447 54.840 -0.023 0.000 0.818 393 L CB 1.921 43.937 42.059 -0.071 0.000 1.325 393 L HN 0.784 nan 8.230 nan 0.000 0.418 394 G N -0.041 108.758 108.800 -0.001 0.000 2.153 394 G HA2 -0.279 3.681 3.960 0.000 0.000 0.252 394 G HA3 -0.279 3.681 3.960 0.000 0.000 0.252 394 G C 0.371 175.262 174.900 -0.014 0.000 0.994 394 G CA 0.200 45.292 45.100 -0.013 0.000 0.698 394 G HN 0.815 nan 8.290 nan 0.000 0.521 395 H N 1.249 120.286 119.070 -0.055 0.000 3.092 395 H HA 0.152 4.709 4.556 0.000 0.000 0.332 395 H C 2.067 177.343 175.328 -0.087 0.000 1.029 395 H CA 1.310 57.316 56.048 -0.069 0.000 1.376 395 H CB 0.784 30.515 29.762 -0.053 0.000 1.329 395 H HN 0.430 nan 8.280 nan 0.000 0.598 396 S N 2.796 118.168 115.700 -0.547 0.000 2.442 396 S HA -0.148 4.322 4.470 0.000 0.000 0.236 396 S C 1.513 175.986 174.600 -0.211 0.000 1.007 396 S CA 1.343 59.347 58.200 -0.328 0.000 0.965 396 S CB -0.028 62.940 63.200 -0.386 0.000 0.773 396 S HN 0.749 nan 8.310 nan 0.000 0.504 397 E N 1.156 121.399 120.200 0.071 0.000 2.152 397 E HA 0.007 4.357 4.350 0.000 0.000 0.192 397 E C 2.477 178.991 176.600 -0.144 0.000 0.983 397 E CA 0.756 57.029 56.400 -0.212 0.000 0.818 397 E CB -0.025 29.716 29.700 0.069 0.000 0.758 397 E HN 0.569 nan 8.360 nan 0.000 0.467 398 R N 0.467 121.050 120.500 0.139 0.000 2.090 398 R HA 0.025 4.365 4.340 0.000 0.000 0.228 398 R C 2.253 178.609 176.300 0.094 0.000 1.110 398 R CA 0.699 56.947 56.100 0.247 0.000 0.973 398 R CB -0.188 30.244 30.300 0.220 0.000 0.869 398 R HN 0.079 nan 8.270 nan 0.000 0.440 399 R N 0.796 121.286 120.500 -0.017 0.000 2.081 399 R HA -0.050 4.290 4.340 0.000 0.000 0.235 399 R C 2.345 178.589 176.300 -0.094 0.000 1.131 399 R CA 1.422 57.492 56.100 -0.050 0.000 0.960 399 R CB -0.339 29.914 30.300 -0.078 0.000 0.856 399 R HN 0.188 nan 8.270 nan 0.000 0.436 400 A N 0.784 123.482 122.820 -0.204 0.000 1.826 400 A HA -0.143 4.177 4.320 0.000 0.000 0.214 400 A C 1.902 179.400 177.584 -0.143 0.000 1.212 400 A CA 1.089 53.002 52.037 -0.208 0.000 0.605 400 A CB -0.850 17.949 19.000 -0.334 0.000 0.861 400 A HN 0.261 nan 8.150 nan 0.000 0.447 401 Y N -1.374 118.753 120.300 -0.288 0.000 2.224 401 Y HA -0.120 4.430 4.550 0.000 0.000 0.289 401 Y C 1.433 176.846 175.900 -0.810 0.000 1.146 401 Y CA 0.793 58.500 58.100 -0.655 0.000 1.182 401 Y CB -1.035 36.793 38.460 -1.053 0.000 0.983 401 Y HN 0.460 nan 8.280 nan 0.000 0.524 402 Y N -0.910 119.477 120.300 0.145 0.000 2.681 402 Y HA 0.525 5.075 4.550 0.001 0.000 0.267 402 Y C 1.522 177.450 175.900 0.046 0.000 1.166 402 Y CA -0.605 57.550 58.100 0.091 0.000 1.209 402 Y CB 0.401 38.911 38.460 0.084 0.000 1.161 402 Y HN 0.169 nan 8.280 nan 0.000 0.534 403 G N 0.749 109.594 108.800 0.075 0.000 2.198 403 G HA2 -0.275 3.685 3.960 0.000 0.000 0.257 403 G HA3 -0.275 3.685 3.960 0.000 0.000 0.257 403 G C -0.248 174.679 174.900 0.044 0.000 1.042 403 G CA -0.228 44.902 45.100 0.051 0.000 0.791 403 G HN 0.474 nan 8.290 nan 0.000 0.502 404 E N 1.770 121.996 120.200 0.044 0.000 1.996 404 E HA 0.330 4.680 4.350 0.000 0.000 0.280 404 E C 1.075 177.673 176.600 -0.004 0.000 1.092 404 E CA 0.282 56.696 56.400 0.023 0.000 0.862 404 E CB 0.525 30.245 29.700 0.034 0.000 1.066 404 E HN 0.530 nan 8.360 nan 0.000 0.396 405 T N 0.374 114.923 114.554 -0.008 0.000 2.816 405 T HA 0.090 4.440 4.350 0.000 0.000 0.282 405 T C 1.124 175.809 174.700 -0.024 0.000 0.993 405 T CA -0.710 61.380 62.100 -0.015 0.000 0.994 405 T CB 0.832 69.694 68.868 -0.011 0.000 1.025 405 T HN 0.133 nan 8.240 nan 0.000 0.529 406 N N 1.140 119.824 118.700 -0.027 0.000 2.192 406 N HA -0.144 4.596 4.740 0.000 0.000 0.188 406 N C 1.985 177.476 175.510 -0.032 0.000 1.013 406 N CA 1.543 54.573 53.050 -0.033 0.000 0.863 406 N CB -0.249 38.219 38.487 -0.032 0.000 0.990 406 N HN 0.856 nan 8.380 nan 0.000 0.430 407 E N 0.273 120.458 120.200 -0.024 0.000 2.112 407 E HA -0.061 4.289 4.350 0.000 0.000 0.190 407 E C 1.947 178.529 176.600 -0.030 0.000 0.979 407 E CA 0.599 56.986 56.400 -0.022 0.000 0.814 407 E CB -0.472 29.220 29.700 -0.014 0.000 0.762 407 E HN 0.379 nan 8.360 nan 0.000 0.460 408 I N 1.577 122.129 120.570 -0.029 0.000 2.315 408 I HA -0.200 3.970 4.170 0.000 0.000 0.248 408 I C 2.496 178.585 176.117 -0.046 0.000 1.117 408 I CA 0.701 61.980 61.300 -0.036 0.000 1.404 408 I CB -0.100 37.884 38.000 -0.026 0.000 1.071 408 I HN -0.049 nan 8.210 nan 0.000 0.419 409 V N 1.079 120.966 119.914 -0.045 0.000 2.307 409 V HA -0.255 3.865 4.120 0.000 0.000 0.245 409 V C 2.781 178.833 176.094 -0.070 0.000 1.045 409 V CA 1.873 64.140 62.300 -0.055 0.000 1.024 409 V CB -1.114 30.677 31.823 -0.053 0.000 0.651 409 V HN 0.469 nan 8.190 nan 0.000 0.449 410 A N 0.161 122.943 122.820 -0.064 0.000 1.917 410 A HA -0.298 4.022 4.320 0.000 0.000 0.219 410 A C 1.980 179.521 177.584 -0.072 0.000 1.182 410 A CA 2.302 54.298 52.037 -0.068 0.000 0.633 410 A CB -0.680 18.293 19.000 -0.046 0.000 0.819 410 A HN 0.559 nan 8.150 nan 0.000 0.448 411 D N -0.351 120.011 120.400 -0.062 0.000 2.097 411 D HA -0.096 4.545 4.640 0.000 0.000 0.197 411 D C 1.989 178.239 176.300 -0.082 0.000 0.984 411 D CA 1.411 55.373 54.000 -0.064 0.000 0.826 411 D CB -0.286 40.481 40.800 -0.054 0.000 0.973 411 D HN 0.526 nan 8.370 nan 0.000 0.460 412 K N 0.460 120.805 120.400 -0.091 0.000 2.097 412 K HA -0.049 4.271 4.320 0.000 0.000 0.205 412 K C 2.215 178.735 176.600 -0.133 0.000 1.050 412 K CA 0.490 56.709 56.287 -0.114 0.000 0.938 412 K CB -0.086 32.348 32.500 -0.110 0.000 0.718 412 K HN -0.011 nan 8.250 nan 0.000 0.442 413 V N 1.745 121.583 119.914 -0.127 0.000 2.237 413 V HA -0.283 3.837 4.120 0.000 0.000 0.245 413 V C 2.431 178.435 176.094 -0.149 0.000 1.046 413 V CA 2.149 64.359 62.300 -0.149 0.000 1.007 413 V CB -0.782 30.949 31.823 -0.153 0.000 0.638 413 V HN 0.376 nan 8.190 nan 0.000 0.445 414 A N -0.264 122.479 122.820 -0.128 0.000 1.986 414 A HA -0.194 4.126 4.320 0.000 0.000 0.220 414 A C 2.348 179.881 177.584 -0.086 0.000 1.171 414 A CA 2.417 54.389 52.037 -0.109 0.000 0.640 414 A CB -0.708 18.243 19.000 -0.080 0.000 0.811 414 A HN 0.621 nan 8.150 nan 0.000 0.451 415 A N -0.446 122.322 122.820 -0.087 0.000 1.874 415 A HA 0.295 4.615 4.320 0.000 0.000 0.214 415 A C 2.500 180.048 177.584 -0.059 0.000 1.189 415 A CA 1.711 53.709 52.037 -0.066 0.000 0.615 415 A CB -0.996 17.957 19.000 -0.077 0.000 0.830 415 A HN 1.056 nan 8.150 nan 0.000 0.443 416 A N -0.775 121.969 122.820 -0.127 0.000 1.972 416 A HA 0.013 4.333 4.320 0.000 0.000 0.219 416 A C 2.193 179.774 177.584 -0.005 0.000 1.169 416 A CA 1.710 53.635 52.037 -0.187 0.000 0.635 416 A CB -0.769 18.000 19.000 -0.386 0.000 0.810 416 A HN 0.382 nan 8.150 nan 0.000 0.446 417 V N -0.587 119.295 119.914 -0.054 0.000 2.548 417 V HA -0.114 4.006 4.120 0.000 0.000 0.249 417 V C 2.839 178.930 176.094 -0.005 0.000 1.055 417 V CA 1.618 63.893 62.300 -0.041 0.000 1.065 417 V CB -0.445 31.308 31.823 -0.116 0.000 0.681 417 V HN 0.595 nan 8.190 nan 0.000 0.462 418 A N -1.140 121.679 122.820 -0.002 0.000 2.067 418 A HA -0.077 4.243 4.320 0.000 0.000 0.217 418 A C 2.269 179.881 177.584 0.046 0.000 1.156 418 A CA 1.598 53.641 52.037 0.010 0.000 0.683 418 A CB -0.236 18.762 19.000 -0.003 0.000 0.808 418 A HN 0.510 nan 8.150 nan 0.000 0.455 419 S N -1.521 114.246 115.700 0.112 0.000 2.575 419 S HA 0.370 4.840 4.470 0.000 0.000 0.215 419 S C 1.254 175.933 174.600 0.131 0.000 0.966 419 S CA 0.663 58.964 58.200 0.168 0.000 0.911 419 S CB 0.253 63.663 63.200 0.350 0.000 0.780 419 S HN 1.561 nan 8.310 nan 0.000 0.514 420 G N 1.017 109.885 108.800 0.114 0.000 2.131 420 G HA2 -0.210 3.750 3.960 0.000 0.000 0.201 420 G HA3 -0.210 3.750 3.960 0.000 0.000 0.201 420 G C -0.161 174.734 174.900 -0.009 0.000 1.000 420 G CA -0.595 44.507 45.100 0.005 0.000 0.680 420 G HN 0.367 nan 8.290 nan 0.000 0.514 421 F N 0.119 120.003 119.950 -0.110 0.000 2.403 421 F HA 0.756 5.284 4.527 0.002 0.000 0.326 421 F C 1.005 176.636 175.800 -0.281 0.000 1.081 421 F CA -1.076 56.826 58.000 -0.164 0.000 1.041 421 F CB 0.969 39.900 39.000 -0.115 0.000 1.234 421 F HN -0.087 nan 8.300 nan 0.000 0.503 422 M N 2.870 122.320 119.600 -0.249 0.000 2.143 422 M HA 0.256 4.736 4.480 0.000 0.000 0.348 422 M C -0.910 175.122 176.300 -0.447 0.000 1.375 422 M CA -0.250 54.639 55.300 -0.686 0.000 1.124 422 M CB 0.468 31.947 32.600 -1.869 0.000 1.669 422 M HN 0.153 nan 8.290 nan 0.000 0.469 423 V N 6.047 125.788 119.914 -0.288 0.000 2.459 423 V HA 0.469 4.589 4.120 0.000 0.000 0.295 423 V C 0.078 176.128 176.094 -0.073 0.000 1.029 423 V CA -0.684 61.531 62.300 -0.143 0.000 0.874 423 V CB 1.994 33.726 31.823 -0.153 0.000 0.985 423 V HN 0.636 nan 8.190 nan 0.000 0.438 424 I N 4.457 125.042 120.570 0.024 0.000 2.307 424 I HA 0.529 4.699 4.170 0.000 0.000 0.287 424 I C 0.637 176.760 176.117 0.011 0.000 1.054 424 I CA -0.023 61.312 61.300 0.058 0.000 1.218 424 I CB 1.151 39.234 38.000 0.138 0.000 1.398 424 I HN 0.696 nan 8.210 nan 0.000 0.475 425 A N 6.091 128.901 122.820 -0.017 0.000 2.289 425 A HA 0.514 4.834 4.320 0.000 0.000 0.298 425 A C -0.309 177.257 177.584 -0.030 0.000 1.208 425 A CA -0.369 51.646 52.037 -0.037 0.000 0.845 425 A CB 0.293 19.252 19.000 -0.069 0.000 1.125 425 A HN 0.759 nan 8.150 nan 0.000 0.517 426 C N 3.511 122.787 119.300 -0.041 0.000 2.330 426 C HA 0.697 5.157 4.460 0.000 0.000 0.344 426 C C 0.376 175.318 174.990 -0.080 0.000 1.273 426 C CA -0.414 58.560 59.018 -0.073 0.000 1.879 426 C CB -0.961 26.711 27.740 -0.114 0.000 2.376 426 C HN 0.736 nan 8.230 nan 0.000 0.534 427 I N 0.853 121.384 120.570 -0.065 0.000 2.865 427 I HA 1.002 5.172 4.170 0.000 0.000 0.302 427 I C -0.253 175.868 176.117 0.007 0.000 1.140 427 I CA -0.399 60.884 61.300 -0.028 0.000 1.021 427 I CB 2.306 40.302 38.000 -0.006 0.000 1.233 427 I HN 0.791 nan 8.210 nan 0.000 0.427 428 G N 3.363 112.174 108.800 0.019 0.000 2.384 428 G HA2 0.315 4.275 3.960 0.000 0.000 0.300 428 G HA3 0.315 4.275 3.960 0.000 0.000 0.300 428 G C -1.716 173.205 174.900 0.036 0.000 1.582 428 G CA -0.664 44.463 45.100 0.046 0.000 0.875 428 G HN 0.977 nan 8.290 nan 0.000 0.628 429 E N 0.132 120.410 120.200 0.129 0.000 2.318 429 E HA 0.591 4.941 4.350 0.000 0.000 0.265 429 E C 0.529 177.210 176.600 0.134 0.000 1.069 429 E CA -0.065 56.419 56.400 0.140 0.000 0.893 429 E CB 1.087 30.917 29.700 0.216 0.000 1.076 429 E HN 0.786 nan 8.360 nan 0.000 0.414 430 T N -0.323 114.315 114.554 0.140 0.000 2.849 430 T HA 0.121 4.471 4.350 0.000 0.000 0.284 430 T C 1.400 176.277 174.700 0.296 0.000 1.004 430 T CA -0.876 61.322 62.100 0.162 0.000 1.021 430 T CB 0.739 69.659 68.868 0.086 0.000 1.013 430 T HN 0.503 nan 8.240 nan 0.000 0.527 431 L N 0.567 121.968 121.223 0.298 0.000 2.013 431 L HA -0.170 4.170 4.340 0.000 0.000 0.212 431 L C 2.695 179.611 176.870 0.077 0.000 1.073 431 L CA 2.284 57.243 54.840 0.199 0.000 0.753 431 L CB -1.110 41.039 42.059 0.150 0.000 0.890 431 L HN 0.990 nan 8.230 nan 0.000 0.432 432 Q N 0.440 120.285 119.800 0.074 0.000 2.030 432 Q HA -0.283 4.057 4.340 0.000 0.000 0.204 432 Q C 1.923 177.947 176.000 0.040 0.000 0.986 432 Q CA 2.419 58.247 55.803 0.041 0.000 0.843 432 Q CB -0.228 28.532 28.738 0.037 0.000 0.904 432 Q HN 0.647 nan 8.270 nan 0.000 0.420 433 E N 0.021 120.260 120.200 0.065 0.000 2.085 433 E HA -0.229 4.121 4.350 0.000 0.000 0.194 433 E C 2.207 178.849 176.600 0.068 0.000 0.994 433 E CA 1.488 57.927 56.400 0.066 0.000 0.801 433 E CB -0.195 29.554 29.700 0.082 0.000 0.743 433 E HN 0.301 nan 8.360 nan 0.000 0.453 434 R N 1.360 121.915 120.500 0.092 0.000 2.081 434 R HA -0.161 4.179 4.340 0.000 0.000 0.235 434 R C 1.819 178.103 176.300 -0.026 0.000 1.131 434 R CA 1.661 57.794 56.100 0.055 0.000 0.960 434 R CB -0.006 30.325 30.300 0.050 0.000 0.856 434 R HN 0.122 nan 8.270 nan 0.000 0.436 435 E N 0.004 120.175 120.200 -0.049 0.000 2.204 435 E HA -0.116 4.234 4.350 0.000 0.000 0.195 435 E C 1.507 178.091 176.600 -0.026 0.000 0.990 435 E CA 1.469 57.836 56.400 -0.056 0.000 0.821 435 E CB 0.137 29.804 29.700 -0.055 0.000 0.750 435 E HN 0.517 nan 8.360 nan 0.000 0.477 436 S N -0.763 114.934 115.700 -0.006 0.000 2.593 436 S HA 0.188 4.658 4.470 0.000 0.000 0.217 436 S C 1.453 176.056 174.600 0.005 0.000 0.966 436 S CA 0.146 58.347 58.200 0.001 0.000 0.914 436 S CB 0.564 63.769 63.200 0.008 0.000 0.776 436 S HN 0.329 nan 8.310 nan 0.000 0.523 437 G N 3.107 111.911 108.800 0.006 0.000 2.225 437 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 437 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 437 G C 0.374 175.287 174.900 0.023 0.000 1.060 437 G CA 0.182 45.289 45.100 0.013 0.000 0.833 437 G HN 0.762 nan 8.290 nan 0.000 0.498 438 R N -1.061 119.458 120.500 0.032 0.000 2.633 438 R HA 0.325 4.665 4.340 0.000 0.000 0.348 438 R C 1.386 177.713 176.300 0.045 0.000 1.100 438 R CA 0.450 56.569 56.100 0.033 0.000 1.068 438 R CB -0.248 30.067 30.300 0.026 0.000 1.351 438 R HN 0.130 nan 8.270 nan 0.000 0.575 439 T N 1.703 116.295 114.554 0.063 0.000 2.622 439 T HA -0.212 4.139 4.350 0.000 0.000 0.266 439 T C 2.157 176.884 174.700 0.045 0.000 1.047 439 T CA 2.138 64.291 62.100 0.087 0.000 1.159 439 T CB -0.219 68.727 68.868 0.131 0.000 0.863 439 T HN 0.502 nan 8.240 nan 0.000 0.422 440 A N 1.040 123.876 122.820 0.027 0.000 1.927 440 A HA -0.142 4.178 4.320 0.000 0.000 0.220 440 A C 2.609 180.188 177.584 -0.008 0.000 1.185 440 A CA 1.984 54.022 52.037 0.003 0.000 0.639 440 A CB -1.232 17.775 19.000 0.012 0.000 0.820 440 A HN 0.377 nan 8.150 nan 0.000 0.451 441 V N -0.488 119.429 119.914 0.005 0.000 2.261 441 V HA -0.251 3.869 4.120 0.000 0.000 0.246 441 V C 2.559 178.642 176.094 -0.019 0.000 1.047 441 V CA 2.001 64.300 62.300 -0.002 0.000 1.015 441 V CB -1.064 30.764 31.823 0.009 0.000 0.642 441 V HN 0.384 nan 8.190 nan 0.000 0.446 442 V N 0.907 120.819 119.914 -0.003 0.000 2.255 442 V HA -0.254 3.866 4.120 0.000 0.000 0.247 442 V C 2.630 178.701 176.094 -0.038 0.000 1.051 442 V CA 2.370 64.667 62.300 -0.006 0.000 1.018 442 V CB -0.897 30.944 31.823 0.030 0.000 0.641 442 V HN 0.564 nan 8.190 nan 0.000 0.445 443 V N -1.037 118.852 119.914 -0.041 0.000 2.295 443 V HA -0.238 3.882 4.120 0.000 0.000 0.246 443 V C 2.208 178.183 176.094 -0.198 0.000 1.049 443 V CA 2.176 64.421 62.300 -0.091 0.000 1.024 443 V CB -0.939 30.822 31.823 -0.103 0.000 0.648 443 V HN 0.463 nan 8.190 nan 0.000 0.447 444 L N 0.480 121.569 121.223 -0.223 0.000 2.141 444 L HA -0.091 4.250 4.340 0.000 0.000 0.209 444 L C 2.797 179.436 176.870 -0.385 0.000 1.094 444 L CA 1.903 56.497 54.840 -0.411 0.000 0.763 444 L CB -1.152 40.737 42.059 -0.282 0.000 0.908 444 L HN 0.394 nan 8.230 nan 0.000 0.437 445 T N -1.175 113.262 114.554 -0.196 0.000 2.857 445 T HA -0.177 4.173 4.350 0.000 0.000 0.266 445 T C 1.897 176.501 174.700 -0.159 0.000 1.048 445 T CA 1.032 63.049 62.100 -0.138 0.000 1.139 445 T CB -0.081 68.748 68.868 -0.066 0.000 0.874 445 T HN 0.339 nan 8.240 nan 0.000 0.455 446 Q N 0.121 119.828 119.800 -0.156 0.000 1.993 446 Q HA -0.036 4.304 4.340 0.000 0.000 0.202 446 Q C 2.379 178.273 176.000 -0.176 0.000 0.984 446 Q CA 1.078 56.803 55.803 -0.130 0.000 0.837 446 Q CB -0.247 28.434 28.738 -0.094 0.000 0.902 446 Q HN 0.302 nan 8.270 nan 0.000 0.423 447 I N 0.653 121.060 120.570 -0.272 0.000 2.208 447 I HA -0.260 3.910 4.170 0.000 0.000 0.245 447 I C 2.056 177.922 176.117 -0.419 0.000 1.097 447 I CA 1.537 62.638 61.300 -0.332 0.000 1.363 447 I CB -0.901 36.812 38.000 -0.479 0.000 1.051 447 I HN 0.176 nan 8.210 nan 0.000 0.413 448 A N 0.221 122.689 122.820 -0.587 0.000 2.015 448 A HA -0.036 4.285 4.320 0.000 0.000 0.219 448 A C 2.469 180.041 177.584 -0.020 0.000 1.163 448 A CA 1.465 53.299 52.037 -0.337 0.000 0.646 448 A CB -0.612 18.295 19.000 -0.155 0.000 0.806 448 A HN 0.482 nan 8.150 nan 0.000 0.448 449 A N -0.155 122.629 122.820 -0.060 0.000 1.930 449 A HA 0.005 4.325 4.320 0.000 0.000 0.217 449 A C 2.063 179.645 177.584 -0.004 0.000 1.175 449 A CA 1.364 53.392 52.037 -0.015 0.000 0.627 449 A CB -0.460 18.520 19.000 -0.033 0.000 0.815 449 A HN 0.464 nan 8.150 nan 0.000 0.443 450 I N -0.345 120.211 120.570 -0.024 0.000 2.233 450 I HA -0.221 3.949 4.170 0.000 0.000 0.243 450 I C 2.960 179.084 176.117 0.011 0.000 1.093 450 I CA 0.929 62.204 61.300 -0.041 0.000 1.380 450 I CB -0.246 37.708 38.000 -0.076 0.000 1.067 450 I HN 0.336 nan 8.210 nan 0.000 0.413 451 A N 0.693 123.625 122.820 0.187 0.000 1.917 451 A HA -0.330 3.990 4.320 0.000 0.000 0.219 451 A C 2.335 180.081 177.584 0.270 0.000 1.182 451 A CA 2.274 54.573 52.037 0.436 0.000 0.633 451 A CB -0.692 18.761 19.000 0.754 0.000 0.819 451 A HN 0.393 nan 8.150 nan 0.000 0.448 452 K N -0.214 120.300 120.400 0.189 0.000 2.089 452 K HA -0.207 4.113 4.320 0.000 0.000 0.210 452 K C 1.688 178.336 176.600 0.080 0.000 1.048 452 K CA 2.032 58.398 56.287 0.130 0.000 0.926 452 K CB -0.154 32.402 32.500 0.093 0.000 0.714 452 K HN 0.487 nan 8.250 nan 0.000 0.448 453 K N -0.374 120.049 120.400 0.039 0.000 2.393 453 K HA 0.064 4.384 4.320 0.000 0.000 0.193 453 K C -0.258 176.329 176.600 -0.022 0.000 1.026 453 K CA -0.239 56.048 56.287 0.000 0.000 1.064 453 K CB 0.334 32.820 32.500 -0.025 0.000 0.833 453 K HN 0.003 nan 8.250 nan 0.000 0.521 454 L N 1.331 122.541 121.223 -0.021 0.000 2.379 454 L HA 0.232 4.572 4.340 0.000 0.000 0.269 454 L C -0.144 176.751 176.870 0.043 0.000 1.084 454 L CA -0.091 54.702 54.840 -0.077 0.000 0.802 454 L CB 1.216 43.098 42.059 -0.296 0.000 1.175 454 L HN -0.160 nan 8.230 nan 0.000 0.448 455 K N 1.177 121.589 120.400 0.020 0.000 2.095 455 K HA 0.293 4.613 4.320 0.000 0.000 0.252 455 K C 0.745 177.475 176.600 0.216 0.000 0.977 455 K CA -0.679 55.667 56.287 0.099 0.000 0.900 455 K CB 1.194 33.727 32.500 0.055 0.000 1.060 455 K HN 0.371 nan 8.250 nan 0.000 0.449 456 K N 1.200 121.737 120.400 0.229 0.000 2.074 456 K HA -0.218 4.102 4.320 0.000 0.000 0.209 456 K C 1.677 178.439 176.600 0.271 0.000 1.048 456 K CA 1.876 58.337 56.287 0.290 0.000 0.926 456 K CB -0.158 32.418 32.500 0.127 0.000 0.713 456 K HN 0.702 nan 8.250 nan 0.000 0.444 457 A N 1.453 124.361 122.820 0.146 0.000 1.969 457 A HA -0.161 4.159 4.320 0.000 0.000 0.218 457 A C 1.512 179.147 177.584 0.084 0.000 1.169 457 A CA 1.798 53.896 52.037 0.101 0.000 0.635 457 A CB -0.406 18.626 19.000 0.055 0.000 0.810 457 A HN 0.391 nan 8.150 nan 0.000 0.445 458 D N -0.813 119.614 120.400 0.045 0.000 2.182 458 D HA -0.190 4.450 4.640 0.000 0.000 0.201 458 D C 1.373 177.603 176.300 -0.118 0.000 0.986 458 D CA 0.972 54.927 54.000 -0.074 0.000 0.847 458 D CB -0.447 40.252 40.800 -0.168 0.000 0.942 458 D HN 0.761 nan 8.370 nan 0.000 0.467 459 W N 1.617 122.915 121.300 -0.004 0.000 2.468 459 W HA -0.024 4.636 4.660 0.000 0.000 0.262 459 W C 2.452 178.963 176.519 -0.013 0.000 1.241 459 W CA 0.872 58.216 57.345 -0.002 0.000 1.232 459 W CB -0.347 29.120 29.460 0.012 0.000 1.124 459 W HN -0.046 nan 8.180 nan 0.000 0.597 460 A N 0.013 122.915 122.820 0.137 0.000 1.972 460 A HA -0.174 4.146 4.320 0.000 0.000 0.219 460 A C 1.857 179.440 177.584 -0.002 0.000 1.169 460 A CA 1.481 53.560 52.037 0.070 0.000 0.635 460 A CB -0.352 18.677 19.000 0.049 0.000 0.810 460 A HN 0.034 nan 8.150 nan 0.000 0.446 461 K N -0.884 119.480 120.400 -0.059 0.000 2.426 461 K HA 0.247 4.567 4.320 0.000 0.000 0.193 461 K C -0.150 176.345 176.600 -0.175 0.000 1.028 461 K CA 0.089 56.291 56.287 -0.142 0.000 1.047 461 K CB 0.132 32.547 32.500 -0.142 0.000 0.821 461 K HN 0.256 nan 8.250 nan 0.000 0.513 462 V N 1.111 120.955 119.914 -0.117 0.000 2.472 462 V HA 0.356 4.476 4.120 0.000 0.000 0.290 462 V C -0.433 175.659 176.094 -0.003 0.000 1.037 462 V CA -0.922 61.310 62.300 -0.113 0.000 0.908 462 V CB 1.938 33.619 31.823 -0.236 0.000 0.985 462 V HN -0.266 nan 8.190 nan 0.000 0.454 463 V N 5.550 125.458 119.914 -0.009 0.000 2.588 463 V HA 0.506 4.626 4.120 0.000 0.000 0.304 463 V C -0.592 175.529 176.094 0.045 0.000 1.042 463 V CA -0.624 61.708 62.300 0.053 0.000 0.877 463 V CB 2.001 33.879 31.823 0.091 0.000 0.996 463 V HN 0.560 nan 8.190 nan 0.000 0.425 464 I N 3.806 124.410 120.570 0.057 0.000 2.336 464 I HA 0.661 4.832 4.170 0.000 0.000 0.292 464 I C 0.475 176.591 176.117 -0.001 0.000 0.991 464 I CA -0.444 60.873 61.300 0.029 0.000 1.227 464 I CB 1.475 39.500 38.000 0.041 0.000 1.366 464 I HN 0.748 nan 8.210 nan 0.000 0.466 465 A N 7.005 129.821 122.820 -0.007 0.000 2.288 465 A HA 0.473 4.793 4.320 0.000 0.000 0.320 465 A C -1.226 176.345 177.584 -0.022 0.000 1.217 465 A CA -0.471 51.553 52.037 -0.022 0.000 0.840 465 A CB 0.560 19.549 19.000 -0.020 0.000 1.179 465 A HN 0.539 nan 8.150 nan 0.000 0.504 466 Y N 2.784 122.976 120.300 -0.180 0.000 2.434 466 Y HA 0.453 5.003 4.550 0.000 0.000 0.341 466 Y C -0.001 175.794 175.900 -0.176 0.000 0.965 466 Y CA -1.115 56.894 58.100 -0.152 0.000 1.205 466 Y CB 0.855 39.235 38.460 -0.133 0.000 1.121 466 Y HN 0.719 nan 8.280 nan 0.000 0.507 467 E N 7.678 127.454 120.200 -0.707 0.000 2.489 467 E HA 0.357 4.707 4.350 0.000 0.000 0.232 467 E C -3.028 173.046 176.600 -0.876 0.000 0.990 467 E CA -2.474 53.443 56.400 -0.805 0.000 0.768 467 E CB 0.707 30.096 29.700 -0.518 0.000 1.270 467 E HN 0.328 nan 8.360 nan 0.000 0.423 468 P HA -0.105 nan 4.420 nan 0.000 0.258 468 P C 1.129 177.887 177.300 -0.903 0.000 1.187 468 P CA -0.042 62.450 63.100 -1.014 0.000 0.767 468 P CB 1.349 32.194 31.700 -1.425 0.000 0.770 469 V N 4.513 124.110 119.914 -0.528 0.000 2.453 469 V HA -0.205 3.915 4.120 0.000 0.000 0.252 469 V C 2.149 178.121 176.094 -0.204 0.000 1.068 469 V CA 1.922 64.039 62.300 -0.306 0.000 1.070 469 V CB -1.280 30.461 31.823 -0.136 0.000 0.664 469 V HN 0.693 nan 8.190 nan 0.000 0.461 470 W N 0.177 121.460 121.300 -0.028 0.000 2.525 470 W HA 0.151 4.812 4.660 0.001 0.000 0.259 470 W C 1.853 178.380 176.519 0.013 0.000 1.253 470 W CA 0.759 58.105 57.345 0.002 0.000 1.262 470 W CB -0.770 28.703 29.460 0.021 0.000 1.122 470 W HN 0.325 nan 8.180 nan 0.000 0.607 471 A N 0.927 123.532 122.820 -0.359 0.000 2.308 471 A HA 0.256 4.576 4.320 0.000 0.000 0.217 471 A C 0.773 178.285 177.584 -0.119 0.000 1.216 471 A CA -0.211 51.713 52.037 -0.188 0.000 0.864 471 A CB -0.634 18.151 19.000 -0.358 0.000 0.902 471 A HN 0.196 nan 8.150 nan 0.000 0.499 472 I N 1.073 121.563 120.570 -0.133 0.000 2.311 472 I HA 0.314 4.484 4.170 0.000 0.000 0.297 472 I C 1.291 177.408 176.117 0.000 0.000 1.131 472 I CA 0.552 61.802 61.300 -0.084 0.000 1.289 472 I CB -0.021 37.910 38.000 -0.114 0.000 1.446 472 I HN 0.370 nan 8.210 nan 0.000 0.524 473 G N 4.080 112.891 108.800 0.018 0.000 2.225 473 G HA2 -0.289 3.671 3.960 0.000 0.000 0.264 473 G HA3 -0.289 3.671 3.960 0.000 0.000 0.264 473 G C 0.592 175.526 174.900 0.056 0.000 1.060 473 G CA 0.592 45.718 45.100 0.043 0.000 0.833 473 G HN 0.702 nan 8.290 nan 0.000 0.498 474 T N -4.511 110.083 114.554 0.066 0.000 2.955 474 T HA 0.476 4.826 4.350 0.000 0.000 0.251 474 T C 2.372 177.123 174.700 0.085 0.000 1.002 474 T CA 1.595 63.744 62.100 0.083 0.000 0.970 474 T CB 0.687 69.624 68.868 0.114 0.000 1.091 474 T HN 2.082 nan 8.240 nan 0.000 0.495 475 G N 2.202 111.053 108.800 0.085 0.000 2.225 475 G HA2 -0.309 3.651 3.960 0.000 0.000 0.254 475 G HA3 -0.309 3.651 3.960 0.000 0.000 0.254 475 G C 0.275 175.245 174.900 0.116 0.000 0.988 475 G CA 0.329 45.481 45.100 0.086 0.000 0.625 475 G HN 0.794 nan 8.290 nan 0.000 0.527 476 K N 1.323 121.814 120.400 0.152 0.000 2.480 476 K HA 0.505 4.825 4.320 0.000 0.000 0.241 476 K C 0.605 177.388 176.600 0.305 0.000 1.261 476 K CA -0.289 56.133 56.287 0.223 0.000 1.193 476 K CB -0.004 32.644 32.500 0.247 0.000 1.598 476 K HN 0.240 nan 8.250 nan 0.000 0.278 477 V N 2.578 122.632 119.914 0.234 0.000 2.811 477 V HA 0.264 4.384 4.120 0.000 0.000 0.302 477 V C 0.257 176.541 176.094 0.317 0.000 1.063 477 V CA -0.146 62.305 62.300 0.251 0.000 1.088 477 V CB 0.746 32.678 31.823 0.180 0.000 0.982 477 V HN 0.765 nan 8.190 nan 0.000 0.485 478 A N 4.739 127.754 122.820 0.326 0.000 2.406 478 A HA 0.532 4.853 4.320 0.000 0.000 0.243 478 A C 0.589 178.234 177.584 0.102 0.000 1.082 478 A CA 0.382 52.612 52.037 0.323 0.000 0.786 478 A CB 0.107 19.244 19.000 0.229 0.000 1.029 478 A HN 1.292 nan 8.150 nan 0.000 0.495 479 T N -0.856 113.758 114.554 0.100 0.000 2.913 479 T HA 0.455 4.805 4.350 0.000 0.000 0.287 479 T C -1.605 173.072 174.700 -0.038 0.000 1.008 479 T CA -1.345 60.772 62.100 0.027 0.000 1.067 479 T CB 1.047 69.938 68.868 0.038 0.000 0.996 479 T HN 0.411 nan 8.240 nan 0.000 0.513 480 P HA -0.188 nan 4.420 nan 0.000 0.218 480 P C 1.380 178.635 177.300 -0.075 0.000 1.146 480 P CA 1.205 64.253 63.100 -0.086 0.000 0.813 480 P CB 0.043 31.709 31.700 -0.056 0.000 0.778 481 Q N 0.041 119.820 119.800 -0.034 0.000 2.137 481 Q HA -0.090 4.250 4.340 0.000 0.000 0.198 481 Q C 2.124 178.122 176.000 -0.003 0.000 0.960 481 Q CA 1.191 56.981 55.803 -0.022 0.000 0.847 481 Q CB -1.046 27.687 28.738 -0.008 0.000 0.915 481 Q HN 0.426 nan 8.270 nan 0.000 0.448 482 Q N 0.878 120.696 119.800 0.031 0.000 2.083 482 Q HA 0.029 4.369 4.340 0.000 0.000 0.198 482 Q C 2.223 178.285 176.000 0.103 0.000 0.969 482 Q CA 1.311 57.176 55.803 0.104 0.000 0.838 482 Q CB -0.208 28.656 28.738 0.209 0.000 0.900 482 Q HN 0.467 nan 8.270 nan 0.000 0.436 483 A N 1.096 123.917 122.820 0.001 0.000 1.877 483 A HA -0.287 4.033 4.320 0.000 0.000 0.216 483 A C 2.077 179.563 177.584 -0.162 0.000 1.186 483 A CA 1.838 53.824 52.037 -0.086 0.000 0.620 483 A CB -0.615 18.132 19.000 -0.422 0.000 0.822 483 A HN 0.282 nan 8.150 nan 0.000 0.443 484 Q N 0.728 120.430 119.800 -0.163 0.000 2.170 484 Q HA -0.207 4.134 4.340 0.000 0.000 0.203 484 Q C 1.820 177.794 176.000 -0.043 0.000 0.976 484 Q CA 2.348 58.074 55.803 -0.128 0.000 0.858 484 Q CB -0.428 28.246 28.738 -0.107 0.000 0.907 484 Q HN 0.857 nan 8.270 nan 0.000 0.433 485 E N -1.225 118.966 120.200 -0.014 0.000 2.158 485 E HA -0.008 4.342 4.350 0.000 0.000 0.191 485 E C 1.854 178.450 176.600 -0.007 0.000 0.982 485 E CA 0.729 57.128 56.400 -0.001 0.000 0.823 485 E CB -0.329 29.377 29.700 0.010 0.000 0.766 485 E HN 0.328 nan 8.360 nan 0.000 0.468 486 A N 2.084 124.897 122.820 -0.011 0.000 1.873 486 A HA -0.179 4.141 4.320 0.000 0.000 0.215 486 A C 1.976 179.501 177.584 -0.097 0.000 1.186 486 A CA 1.561 53.515 52.037 -0.138 0.000 0.616 486 A CB -1.094 17.700 19.000 -0.344 0.000 0.823 486 A HN 0.388 nan 8.150 nan 0.000 0.442 487 H N -0.817 118.164 119.070 -0.148 0.000 2.353 487 H HA -0.047 4.510 4.556 0.000 0.000 0.300 487 H C 2.515 177.808 175.328 -0.059 0.000 1.090 487 H CA 0.790 56.787 56.048 -0.084 0.000 1.327 487 H CB 0.012 29.765 29.762 -0.014 0.000 1.383 487 H HN 0.571 nan 8.280 nan 0.000 0.508 488 A N 1.335 124.195 122.820 0.067 0.000 1.930 488 A HA -0.123 4.197 4.320 0.000 0.000 0.217 488 A C 2.380 179.977 177.584 0.021 0.000 1.175 488 A CA 1.044 53.099 52.037 0.030 0.000 0.627 488 A CB -0.567 18.438 19.000 0.009 0.000 0.815 488 A HN 0.321 nan 8.150 nan 0.000 0.443 489 L N 0.105 121.332 121.223 0.006 0.000 2.017 489 L HA -0.130 4.210 4.340 0.000 0.000 0.208 489 L C 2.169 179.058 176.870 0.030 0.000 1.073 489 L CA 1.962 56.808 54.840 0.010 0.000 0.745 489 L CB -0.471 41.577 42.059 -0.018 0.000 0.894 489 L HN 0.407 nan 8.230 nan 0.000 0.432 490 I N -0.571 119.989 120.570 -0.016 0.000 2.208 490 I HA -0.308 3.862 4.170 0.000 0.000 0.245 490 I C 2.780 178.943 176.117 0.077 0.000 1.097 490 I CA 1.542 62.842 61.300 -0.001 0.000 1.363 490 I CB -0.464 37.487 38.000 -0.080 0.000 1.051 490 I HN 0.279 nan 8.210 nan 0.000 0.413 491 R N 0.172 120.700 120.500 0.047 0.000 2.096 491 R HA -0.167 4.173 4.340 0.000 0.000 0.235 491 R C 2.562 178.880 176.300 0.031 0.000 1.127 491 R CA 1.609 57.730 56.100 0.036 0.000 0.968 491 R CB -0.192 30.121 30.300 0.021 0.000 0.861 491 R HN 0.234 nan 8.270 nan 0.000 0.440 492 S N -0.591 115.138 115.700 0.049 0.000 2.383 492 S HA -0.171 4.299 4.470 0.000 0.000 0.227 492 S C 1.435 176.062 174.600 0.046 0.000 1.026 492 S CA 1.022 59.241 58.200 0.032 0.000 0.981 492 S CB -0.230 62.994 63.200 0.041 0.000 0.818 492 S HN 0.559 nan 8.310 nan 0.000 0.472 493 W N 1.624 122.880 121.300 -0.073 0.000 2.379 493 W HA -0.107 4.553 4.660 -0.000 0.000 0.307 493 W C 1.975 178.419 176.519 -0.125 0.000 1.200 493 W CA 1.534 58.833 57.345 -0.077 0.000 1.297 493 W CB -0.542 28.886 29.460 -0.055 0.000 1.140 493 W HN 0.070 nan 8.180 nan 0.000 0.507 494 V N 1.087 121.075 119.914 0.124 0.000 2.233 494 V HA -0.396 3.724 4.120 0.000 0.000 0.247 494 V C 2.483 178.406 176.094 -0.284 0.000 1.050 494 V CA 2.683 64.892 62.300 -0.152 0.000 1.010 494 V CB -1.708 30.010 31.823 -0.175 0.000 0.637 494 V HN 0.346 nan 8.190 nan 0.000 0.444 495 S N -0.147 115.443 115.700 -0.183 0.000 2.402 495 S HA -0.266 4.204 4.470 0.000 0.000 0.233 495 S C 2.101 176.573 174.600 -0.213 0.000 1.030 495 S CA 1.854 59.947 58.200 -0.177 0.000 1.003 495 S CB -0.673 62.459 63.200 -0.113 0.000 0.813 495 S HN 0.555 nan 8.310 nan 0.000 0.477 496 S N 1.609 117.156 115.700 -0.254 0.000 2.345 496 S HA -0.001 4.469 4.470 0.000 0.000 0.219 496 S C 1.876 176.251 174.600 -0.375 0.000 1.031 496 S CA 0.703 58.732 58.200 -0.285 0.000 0.984 496 S CB -0.232 62.788 63.200 -0.300 0.000 0.874 496 S HN 0.403 nan 8.310 nan 0.000 0.451 497 K N 0.524 120.570 120.400 -0.589 0.000 2.243 497 K HA 0.184 4.504 4.320 0.000 0.000 0.201 497 K C 1.759 178.095 176.600 -0.441 0.000 1.051 497 K CA 0.555 56.455 56.287 -0.645 0.000 0.970 497 K CB -0.088 31.667 32.500 -1.242 0.000 0.755 497 K HN 0.433 nan 8.250 nan 0.000 0.465 498 I N -1.160 119.146 120.570 -0.439 0.000 3.345 498 I HA 0.213 4.384 4.170 0.000 0.000 0.258 498 I C 0.960 176.912 176.117 -0.275 0.000 1.134 498 I CA 0.515 61.589 61.300 -0.377 0.000 1.457 498 I CB -0.546 37.078 38.000 -0.627 0.000 1.425 498 I HN 0.063 nan 8.210 nan 0.000 0.461 499 G N -0.036 108.602 108.800 -0.270 0.000 2.368 499 G HA2 0.368 4.329 3.960 0.000 0.000 0.301 499 G HA3 0.368 4.329 3.960 0.000 0.000 0.301 499 G C 0.187 174.991 174.900 -0.159 0.000 1.640 499 G CA -0.120 44.871 45.100 -0.182 0.000 0.941 499 G HN 0.237 nan 8.290 nan 0.000 0.695 500 A N 0.625 123.376 122.820 -0.115 0.000 2.015 500 A HA 0.063 4.383 4.320 0.000 0.000 0.219 500 A C 2.117 179.657 177.584 -0.073 0.000 1.163 500 A CA 2.460 54.443 52.037 -0.090 0.000 0.646 500 A CB -0.491 18.467 19.000 -0.070 0.000 0.806 500 A HN 0.912 nan 8.150 nan 0.000 0.448 501 D N 0.673 121.032 120.400 -0.068 0.000 2.087 501 D HA -0.166 4.474 4.640 0.000 0.000 0.192 501 D C 1.833 178.106 176.300 -0.046 0.000 0.993 501 D CA 1.759 55.731 54.000 -0.046 0.000 0.828 501 D CB -1.327 39.452 40.800 -0.036 0.000 0.968 501 D HN 0.247 nan 8.370 nan 0.000 0.448 502 V N 1.702 121.569 119.914 -0.079 0.000 2.255 502 V HA -0.236 3.884 4.120 0.000 0.000 0.247 502 V C 2.890 178.935 176.094 -0.080 0.000 1.051 502 V CA 2.190 64.437 62.300 -0.089 0.000 1.018 502 V CB -1.205 30.490 31.823 -0.213 0.000 0.641 502 V HN 0.390 nan 8.190 nan 0.000 0.445 503 A N 0.677 123.426 122.820 -0.117 0.000 1.917 503 A HA -0.161 4.159 4.320 0.000 0.000 0.219 503 A C 2.402 179.965 177.584 -0.035 0.000 1.182 503 A CA 2.205 54.191 52.037 -0.085 0.000 0.633 503 A CB -1.291 17.655 19.000 -0.091 0.000 0.819 503 A HN 0.571 nan 8.150 nan 0.000 0.448 504 G N -0.979 107.803 108.800 -0.030 0.000 2.422 504 G HA2 -0.101 3.859 3.960 0.000 0.000 0.218 504 G HA3 -0.101 3.859 3.960 0.000 0.000 0.218 504 G C 1.352 176.257 174.900 0.008 0.000 1.140 504 G CA 0.895 45.988 45.100 -0.011 0.000 0.775 504 G HN 0.496 nan 8.290 nan 0.000 0.545 505 E N -0.331 119.878 120.200 0.014 0.000 2.230 505 E HA 0.068 4.418 4.350 0.000 0.000 0.192 505 E C 0.883 177.518 176.600 0.058 0.000 0.987 505 E CA -0.408 56.015 56.400 0.037 0.000 0.841 505 E CB -0.255 29.470 29.700 0.042 0.000 0.783 505 E HN 0.310 nan 8.360 nan 0.000 0.481 506 L N 2.390 123.649 121.223 0.060 0.000 2.559 506 L HA -0.030 4.310 4.340 0.000 0.000 0.274 506 L C -0.122 176.796 176.870 0.080 0.000 1.205 506 L CA 0.439 55.334 54.840 0.092 0.000 0.907 506 L CB 0.196 42.311 42.059 0.094 0.000 1.153 506 L HN -0.247 nan 8.230 nan 0.000 0.490 507 R N 5.251 125.806 120.500 0.093 0.000 2.221 507 R HA 0.566 4.906 4.340 0.000 0.000 0.327 507 R C -0.858 175.486 176.300 0.072 0.000 1.033 507 R CA 0.019 56.171 56.100 0.086 0.000 0.887 507 R CB 0.598 30.959 30.300 0.101 0.000 1.057 507 R HN 0.617 nan 8.270 nan 0.000 0.455 508 I N 5.271 125.873 120.570 0.055 0.000 2.411 508 I HA 0.288 4.458 4.170 0.000 0.000 0.284 508 I C -0.541 175.579 176.117 0.005 0.000 1.012 508 I CA -0.457 60.828 61.300 -0.025 0.000 1.119 508 I CB 1.080 39.006 38.000 -0.123 0.000 1.261 508 I HN 0.293 nan 8.210 nan 0.000 0.448 509 L N 5.772 126.997 121.223 0.003 0.000 2.360 509 L HA 0.473 4.813 4.340 0.000 0.000 0.271 509 L C -0.722 176.266 176.870 0.196 0.000 1.057 509 L CA -0.895 53.998 54.840 0.088 0.000 0.803 509 L CB 0.918 43.015 42.059 0.063 0.000 1.207 509 L HN 0.464 nan 8.230 nan 0.000 0.445 510 Y N 0.351 120.763 120.300 0.185 0.000 2.387 510 Y HA 0.718 5.268 4.550 0.000 0.000 0.336 510 Y C -0.018 176.025 175.900 0.239 0.000 1.067 510 Y CA -0.504 57.777 58.100 0.303 0.000 1.114 510 Y CB 1.998 40.653 38.460 0.324 0.000 1.208 510 Y HN 0.551 nan 8.280 nan 0.000 0.458 511 G N 1.664 109.749 108.800 -1.192 0.000 2.701 511 G HA2 0.543 4.504 3.960 0.000 0.000 0.300 511 G HA3 0.543 4.504 3.960 0.000 0.000 0.300 511 G C -0.838 173.393 174.900 -1.115 0.000 1.410 511 G CA -0.601 43.993 45.100 -0.843 0.000 1.014 511 G HN 1.391 nan 8.290 nan 0.000 0.509 512 G N 0.066 108.545 108.800 -0.534 0.000 2.372 512 G HA2 0.426 4.386 3.960 0.000 0.000 0.207 512 G HA3 0.426 4.386 3.960 0.000 0.000 0.207 512 G C 0.324 175.224 174.900 0.000 0.000 1.473 512 G CA 0.217 45.139 45.100 -0.297 0.000 1.183 512 G HN 1.853 nan 8.290 nan 0.000 0.607 513 S N -1.967 113.747 115.700 0.023 0.000 3.698 513 S HA -0.213 4.257 4.470 0.000 0.000 0.338 513 S C 0.797 175.462 174.600 0.107 0.000 1.089 513 S CA 0.738 58.985 58.200 0.078 0.000 0.991 513 S CB -1.430 61.827 63.200 0.095 0.000 0.909 513 S HN 1.707 nan 8.310 nan 0.000 0.485 514 V N 2.696 122.670 119.914 0.101 0.000 2.530 514 V HA 0.523 4.643 4.120 0.000 0.000 0.282 514 V C 0.462 176.544 176.094 -0.020 0.000 1.048 514 V CA 0.026 62.353 62.300 0.045 0.000 0.997 514 V CB 1.236 33.060 31.823 0.003 0.000 0.987 514 V HN 0.769 nan 8.190 nan 0.000 0.477 515 N N 3.054 121.723 118.700 -0.053 0.000 2.697 515 N HA 0.476 5.216 4.740 0.000 0.000 0.272 515 N C 0.978 176.443 175.510 -0.076 0.000 1.381 515 N CA -0.153 52.878 53.050 -0.033 0.000 0.797 515 N CB 1.263 39.755 38.487 0.009 0.000 1.523 515 N HN 0.402 nan 8.380 nan 0.000 0.518 516 G N -0.035 108.741 108.800 -0.040 0.000 2.503 516 G HA2 -0.321 3.639 3.960 0.000 0.000 0.221 516 G HA3 -0.321 3.639 3.960 0.000 0.000 0.221 516 G C 0.973 175.844 174.900 -0.048 0.000 1.131 516 G CA 1.078 46.148 45.100 -0.049 0.000 0.756 516 G HN 0.638 nan 8.290 nan 0.000 0.572 517 K N 0.700 121.083 120.400 -0.027 0.000 2.044 517 K HA -0.053 4.267 4.320 0.000 0.000 0.204 517 K C 2.320 178.912 176.600 -0.013 0.000 1.049 517 K CA 1.309 57.588 56.287 -0.013 0.000 0.945 517 K CB -0.142 32.359 32.500 0.002 0.000 0.724 517 K HN 0.462 nan 8.250 nan 0.000 0.440 518 N N 0.749 119.439 118.700 -0.018 0.000 2.424 518 N HA 0.007 4.747 4.740 0.000 0.000 0.178 518 N C 1.488 176.992 175.510 -0.010 0.000 1.060 518 N CA 0.932 53.981 53.050 -0.002 0.000 0.901 518 N CB -0.130 38.369 38.487 0.019 0.000 0.979 518 N HN 0.063 nan 8.380 nan 0.000 0.451 519 A N 1.282 124.044 122.820 -0.097 0.000 1.908 519 A HA -0.157 4.164 4.320 0.000 0.000 0.218 519 A C 2.296 179.946 177.584 0.110 0.000 1.181 519 A CA 1.681 53.616 52.037 -0.169 0.000 0.627 519 A CB -0.759 17.924 19.000 -0.529 0.000 0.818 519 A HN 0.294 nan 8.150 nan 0.000 0.445 520 R N -0.038 120.499 120.500 0.062 0.000 2.136 520 R HA -0.172 4.168 4.340 0.000 0.000 0.242 520 R C 2.207 178.595 176.300 0.148 0.000 1.131 520 R CA 2.947 59.110 56.100 0.105 0.000 0.937 520 R CB -1.474 28.852 30.300 0.044 0.000 0.863 520 R HN 0.551 nan 8.270 nan 0.000 0.435 521 T N 1.174 115.785 114.554 0.094 0.000 2.684 521 T HA -0.164 4.186 4.350 0.000 0.000 0.267 521 T C 1.951 176.694 174.700 0.072 0.000 1.036 521 T CA 1.784 63.923 62.100 0.066 0.000 1.148 521 T CB -0.425 68.463 68.868 0.034 0.000 0.863 521 T HN 0.184 nan 8.240 nan 0.000 0.436 522 L N -0.587 120.709 121.223 0.122 0.000 2.012 522 L HA -0.136 4.205 4.340 0.000 0.000 0.210 522 L C 2.485 179.418 176.870 0.105 0.000 1.073 522 L CA 1.818 56.726 54.840 0.113 0.000 0.748 522 L CB -0.717 41.502 42.059 0.266 0.000 0.891 522 L HN 0.229 nan 8.230 nan 0.000 0.431 523 Y N 0.781 121.178 120.300 0.161 0.000 2.224 523 Y HA -0.286 4.264 4.550 0.000 0.000 0.289 523 Y C 2.706 178.610 175.900 0.007 0.000 1.146 523 Y CA 1.427 59.568 58.100 0.068 0.000 1.182 523 Y CB -0.067 38.481 38.460 0.148 0.000 0.983 523 Y HN 0.202 nan 8.280 nan 0.000 0.524 524 Q N 0.169 119.965 119.800 -0.006 0.000 2.308 524 Q HA -0.197 4.143 4.340 0.000 0.000 0.209 524 Q C 0.287 176.193 176.000 -0.156 0.000 0.985 524 Q CA 0.718 56.476 55.803 -0.074 0.000 0.881 524 Q CB -0.120 28.616 28.738 -0.003 0.000 0.917 524 Q HN 0.413 nan 8.270 nan 0.000 0.443 525 Q N 0.304 119.995 119.800 -0.183 0.000 2.352 525 Q HA 0.035 4.375 4.340 0.000 0.000 0.260 525 Q C 0.826 176.691 176.000 -0.224 0.000 0.976 525 Q CA 0.342 56.035 55.803 -0.185 0.000 0.881 525 Q CB 0.542 29.171 28.738 -0.181 0.000 1.235 525 Q HN 0.270 nan 8.270 nan 0.000 0.419 526 R N 1.383 121.791 120.500 -0.153 0.000 2.112 526 R HA -0.166 4.175 4.340 0.000 0.000 0.242 526 R C 0.613 176.841 176.300 -0.119 0.000 1.137 526 R CA 1.686 57.710 56.100 -0.127 0.000 0.944 526 R CB 0.088 30.341 30.300 -0.078 0.000 0.857 526 R HN 0.574 nan 8.270 nan 0.000 0.435 527 D N -0.045 120.301 120.400 -0.089 0.000 2.368 527 D HA 0.076 4.716 4.640 0.000 0.000 0.218 527 D C -0.579 175.754 176.300 0.055 0.000 1.112 527 D CA 0.220 54.212 54.000 -0.012 0.000 0.834 527 D CB 0.739 41.566 40.800 0.046 0.000 0.953 527 D HN -0.045 nan 8.370 nan 0.000 0.505 528 V N 1.928 121.778 119.914 -0.106 0.000 2.320 528 V HA 0.118 4.238 4.120 0.000 0.000 0.265 528 V C 0.778 176.796 176.094 -0.127 0.000 1.048 528 V CA -0.284 61.955 62.300 -0.101 0.000 0.865 528 V CB 0.589 32.230 31.823 -0.303 0.000 1.043 528 V HN 0.031 nan 8.190 nan 0.000 0.474 529 N N 3.732 122.461 118.700 0.047 0.000 2.314 529 N HA 0.435 5.175 4.740 0.000 0.000 0.200 529 N C 0.732 176.346 175.510 0.173 0.000 1.135 529 N CA 0.356 53.476 53.050 0.116 0.000 0.835 529 N CB 0.652 39.200 38.487 0.101 0.000 0.989 529 N HN 0.841 nan 8.380 nan 0.000 0.478 530 G N -0.039 108.732 108.800 -0.049 0.000 2.332 530 G HA2 0.165 4.125 3.960 0.000 0.000 0.265 530 G HA3 0.165 4.125 3.960 0.000 0.000 0.265 530 G C -1.907 172.460 174.900 -0.887 0.000 1.329 530 G CA -0.985 43.893 45.100 -0.369 0.000 0.949 530 G HN 0.046 nan 8.290 nan 0.000 0.476 531 F N -0.975 119.073 119.950 0.163 0.000 2.662 531 F HA 0.786 5.313 4.527 -0.000 0.000 0.312 531 F C -0.538 175.316 175.800 0.091 0.000 1.113 531 F CA -0.879 57.208 58.000 0.145 0.000 0.951 531 F CB 2.239 41.318 39.000 0.131 0.000 1.344 531 F HN 0.548 nan 8.300 nan 0.000 0.462 532 L N 2.595 123.985 121.223 0.278 0.000 2.372 532 L HA 0.832 5.172 4.340 0.000 0.000 0.274 532 L C -1.636 175.325 176.870 0.152 0.000 0.988 532 L CA -0.608 54.325 54.840 0.156 0.000 0.833 532 L CB 1.433 43.530 42.059 0.062 0.000 1.236 532 L HN 0.366 nan 8.230 nan 0.000 0.410 533 V N 5.811 125.825 119.914 0.167 0.000 2.409 533 V HA 0.692 4.813 4.120 0.000 0.000 0.291 533 V C 0.804 176.951 176.094 0.088 0.000 1.020 533 V CA 0.122 62.513 62.300 0.152 0.000 0.848 533 V CB 0.808 32.800 31.823 0.281 0.000 0.990 533 V HN 0.889 nan 8.190 nan 0.000 0.430 534 G N 3.324 112.170 108.800 0.077 0.000 2.672 534 G HA2 0.231 4.191 3.960 0.000 0.000 0.200 534 G HA3 0.231 4.191 3.960 0.000 0.000 0.200 534 G C 1.474 176.431 174.900 0.095 0.000 1.819 534 G CA 0.644 45.789 45.100 0.075 0.000 0.902 534 G HN 0.917 nan 8.290 nan 0.000 0.512 535 G N 0.901 109.748 108.800 0.078 0.000 2.545 535 G HA2 -0.051 3.909 3.960 0.000 0.000 0.222 535 G HA3 -0.051 3.909 3.960 0.000 0.000 0.222 535 G C 1.884 176.838 174.900 0.090 0.000 1.126 535 G CA 1.902 47.045 45.100 0.073 0.000 0.754 535 G HN 0.855 nan 8.290 nan 0.000 0.583 536 A N 0.668 123.556 122.820 0.113 0.000 2.167 536 A HA 0.210 4.530 4.320 0.000 0.000 0.214 536 A C 2.541 180.255 177.584 0.216 0.000 1.151 536 A CA 1.790 53.914 52.037 0.144 0.000 0.735 536 A CB -0.342 18.741 19.000 0.139 0.000 0.802 536 A HN 0.745 nan 8.150 nan 0.000 0.467 537 S N -0.478 115.333 115.700 0.185 0.000 2.561 537 S HA 0.108 4.578 4.470 0.000 0.000 0.225 537 S C 1.382 176.154 174.600 0.287 0.000 0.977 537 S CA 0.546 58.805 58.200 0.099 0.000 0.926 537 S CB -0.460 62.647 63.200 -0.155 0.000 0.769 537 S HN 0.456 nan 8.310 nan 0.000 0.533 538 L N 0.067 121.391 121.223 0.169 0.000 2.591 538 L HA 0.306 4.646 4.340 0.000 0.000 0.228 538 L C 0.567 177.439 176.870 0.004 0.000 1.133 538 L CA 0.219 55.057 54.840 -0.003 0.000 0.880 538 L CB -0.158 41.852 42.059 -0.081 0.000 1.033 538 L HN 0.234 nan 8.230 nan 0.000 0.450 539 K N -0.681 119.782 120.400 0.104 0.000 2.346 539 K HA 0.397 4.717 4.320 0.000 0.000 0.238 539 K C -1.939 174.773 176.600 0.186 0.000 1.039 539 K CA -1.856 54.491 56.287 0.100 0.000 0.861 539 K CB 0.713 33.268 32.500 0.092 0.000 1.278 539 K HN -0.425 nan 8.250 nan 0.000 0.460 540 P HA -0.172 nan 4.420 nan 0.000 0.223 540 P C 0.610 178.036 177.300 0.210 0.000 1.151 540 P CA 1.071 64.285 63.100 0.189 0.000 0.787 540 P CB 0.049 31.819 31.700 0.116 0.000 0.788 541 E N -1.089 119.212 120.200 0.169 0.000 2.331 541 E HA -0.218 4.132 4.350 0.000 0.000 0.199 541 E C 1.596 178.288 176.600 0.154 0.000 1.008 541 E CA 0.511 56.988 56.400 0.129 0.000 0.843 541 E CB -1.183 28.567 29.700 0.082 0.000 0.761 541 E HN 0.127 nan 8.360 nan 0.000 0.507 542 F N 1.841 121.857 119.950 0.110 0.000 2.236 542 F HA -0.184 4.342 4.527 -0.000 0.000 0.302 542 F C 1.999 177.829 175.800 0.051 0.000 1.073 542 F CA 0.937 58.997 58.000 0.100 0.000 1.336 542 F CB -0.133 39.002 39.000 0.224 0.000 1.040 542 F HN -0.114 nan 8.300 nan 0.000 0.507 543 V N 0.366 120.352 119.914 0.119 0.000 2.358 543 V HA -0.288 3.832 4.120 0.000 0.000 0.246 543 V C 2.098 178.137 176.094 -0.091 0.000 1.047 543 V CA 2.271 64.579 62.300 0.013 0.000 1.035 543 V CB -0.572 31.327 31.823 0.128 0.000 0.658 543 V HN 0.305 nan 8.190 nan 0.000 0.452 544 D N 0.046 120.411 120.400 -0.059 0.000 2.117 544 D HA -0.131 4.510 4.640 0.000 0.000 0.198 544 D C 2.103 178.308 176.300 -0.159 0.000 0.982 544 D CA 1.420 55.372 54.000 -0.081 0.000 0.828 544 D CB -0.141 40.634 40.800 -0.042 0.000 0.967 544 D HN 0.415 nan 8.370 nan 0.000 0.464 545 I N 1.268 121.697 120.570 -0.235 0.000 2.194 545 I HA -0.267 3.903 4.170 0.000 0.000 0.246 545 I C 2.582 178.495 176.117 -0.340 0.000 1.093 545 I CA 0.910 62.007 61.300 -0.339 0.000 1.355 545 I CB -0.333 37.420 38.000 -0.411 0.000 1.046 545 I HN -0.050 nan 8.210 nan 0.000 0.413 546 I N 0.882 121.174 120.570 -0.462 0.000 2.127 546 I HA -0.311 3.859 4.170 0.000 0.000 0.241 546 I C 2.419 178.456 176.117 -0.133 0.000 1.075 546 I CA 1.686 62.760 61.300 -0.375 0.000 1.334 546 I CB -0.449 37.279 38.000 -0.454 0.000 1.040 546 I HN 0.187 nan 8.210 nan 0.000 0.405 547 K N 0.892 121.228 120.400 -0.106 0.000 2.362 547 K HA -0.058 4.262 4.320 0.000 0.000 0.200 547 K C 1.995 178.506 176.600 -0.149 0.000 1.046 547 K CA 1.100 57.344 56.287 -0.073 0.000 0.952 547 K CB -0.179 32.290 32.500 -0.051 0.000 0.753 547 K HN 0.328 nan 8.250 nan 0.000 0.466 548 A N 1.605 124.344 122.820 -0.135 0.000 2.168 548 A HA -0.057 4.263 4.320 0.000 0.000 0.215 548 A C 1.391 178.856 177.584 -0.197 0.000 1.152 548 A CA 1.033 53.009 52.037 -0.102 0.000 0.716 548 A CB -0.531 18.434 19.000 -0.058 0.000 0.794 548 A HN 0.420 nan 8.150 nan 0.000 0.465 549 T N -2.501 111.842 114.554 -0.353 0.000 2.849 549 T HA 0.571 4.921 4.350 0.000 0.000 0.276 549 T C -0.302 174.064 174.700 -0.557 0.000 0.971 549 T CA 0.139 61.726 62.100 -0.854 0.000 0.949 549 T CB 1.321 69.788 68.868 -0.669 0.000 1.093 549 T HN 0.774 nan 8.240 nan 0.000 0.545 550 Q N 0.000 119.564 119.800 -0.393 0.000 2.315 550 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 550 Q CA 0.000 55.745 55.803 -0.096 0.000 1.022 550 Q CB 0.000 28.588 28.738 -0.250 0.000 1.108 550 Q HN 0.000 nan 8.270 nan 0.000 0.481