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 1f51_1_C DATA FIRST_RESID 412 DATA SEQUENCE ISDTALTNEL IHLLGHSRHD WMNKLQLIKG NLSLQKYDRV FEMIEEMVID DATA SEQUENCE AKHESKLSNL KTPHLAFDFL TFNWKTHYMT LEYEVLGEIK DLSAYDQKLA DATA SEQUENCE KLMRKLFHLF DQAVSRESEN HLTVSLQTDH PDRQLILYLD FHGAFADPSA DATA SEQUENCE FDDIRQNGYE DVDIMRFEIT SHECLIEIGL D 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 412 I HA 0.000 nan 4.170 nan 0.000 0.288 412 I C 0.000 176.120 176.117 0.004 0.000 1.063 412 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 412 I CB 0.000 37.997 38.000 -0.006 0.000 1.214 413 S N 4.027 119.732 115.700 0.009 0.000 3.138 413 S HA 0.423 4.893 4.470 0.000 0.000 0.786 413 S C -0.958 173.649 174.600 0.011 0.000 0.531 413 S CA 0.386 58.593 58.200 0.011 0.000 1.472 413 S CB -0.702 62.503 63.200 0.009 0.000 0.978 413 S HN 2.844 nan 8.310 nan 0.000 0.937 414 D N 1.655 122.064 120.400 0.014 0.000 10.746 414 D HA -0.128 4.512 4.640 0.000 0.000 0.347 414 D C 0.982 177.290 176.300 0.012 0.000 3.135 414 D CA 1.616 55.624 54.000 0.014 0.000 2.657 414 D CB -1.271 39.536 40.800 0.011 0.000 1.219 414 D HN 1.280 nan 8.370 nan 0.000 0.943 415 T N -1.600 112.961 114.554 0.012 0.000 10.642 415 T HA -0.364 3.986 4.350 0.000 0.000 0.418 415 T C 1.133 175.839 174.700 0.009 0.000 1.447 415 T CA 3.666 65.772 62.100 0.010 0.000 2.433 415 T CB -1.265 67.607 68.868 0.007 0.000 2.926 415 T HN 1.232 nan 8.240 nan 0.000 1.087 416 A N -0.278 122.547 122.820 0.008 0.000 2.324 416 A HA 0.713 5.033 4.320 0.000 0.000 0.220 416 A C 1.906 179.497 177.584 0.013 0.000 1.209 416 A CA 0.757 52.797 52.037 0.005 0.000 0.918 416 A CB -0.007 18.994 19.000 0.001 0.000 0.959 416 A HN 0.529 nan 8.150 nan 0.000 0.507 417 L N -0.392 120.843 121.223 0.020 0.000 2.121 417 L HA 0.051 4.391 4.340 0.000 0.000 0.200 417 L C 2.085 178.981 176.870 0.043 0.000 1.077 417 L CA 2.724 57.583 54.840 0.031 0.000 0.766 417 L CB -0.987 41.088 42.059 0.027 0.000 0.931 417 L HN 0.196 nan 8.230 nan 0.000 0.452 418 T N -0.255 114.321 114.554 0.036 0.000 2.836 418 T HA -0.253 4.097 4.350 0.000 0.000 0.268 418 T C 1.644 176.374 174.700 0.049 0.000 1.080 418 T CA 2.132 64.256 62.100 0.040 0.000 1.128 418 T CB -0.878 68.008 68.868 0.030 0.000 0.839 418 T HN 0.513 nan 8.240 nan 0.000 0.507 419 N N -0.211 118.516 118.700 0.044 0.000 2.333 419 N HA -0.021 4.719 4.740 0.000 0.000 0.178 419 N C 1.971 177.530 175.510 0.082 0.000 1.018 419 N CA 0.371 53.452 53.050 0.051 0.000 0.882 419 N CB 0.126 38.616 38.487 0.005 0.000 0.984 419 N HN 0.226 nan 8.380 nan 0.000 0.434 420 E N 0.827 121.070 120.200 0.072 0.000 2.046 420 E HA 0.020 4.370 4.350 0.000 0.000 0.190 420 E C 1.612 178.291 176.600 0.132 0.000 0.982 420 E CA 0.665 57.131 56.400 0.110 0.000 0.800 420 E CB -0.121 29.647 29.700 0.114 0.000 0.756 420 E HN 0.279 nan 8.360 nan 0.000 0.449 421 L N -0.056 121.233 121.223 0.109 0.000 2.456 421 L HA -0.216 4.125 4.340 0.000 0.000 0.225 421 L C 2.032 178.942 176.870 0.067 0.000 1.142 421 L CA 0.495 55.391 54.840 0.093 0.000 0.796 421 L CB -0.462 41.645 42.059 0.081 0.000 0.920 421 L HN 0.155 nan 8.230 nan 0.000 0.446 422 I N -2.412 118.209 120.570 0.085 0.000 3.039 422 I HA -0.042 4.128 4.170 0.000 0.000 0.270 422 I C 2.269 178.403 176.117 0.027 0.000 1.150 422 I CA 0.395 61.727 61.300 0.053 0.000 1.448 422 I CB -0.714 37.330 38.000 0.074 0.000 1.197 422 I HN 0.251 nan 8.210 nan 0.000 0.450 423 H N 0.415 119.481 119.070 -0.007 0.000 2.457 423 H HA 0.048 4.604 4.556 0.000 0.000 0.294 423 H C 2.122 177.453 175.328 0.004 0.000 1.064 423 H CA 1.530 57.582 56.048 0.007 0.000 1.330 423 H CB -0.082 29.704 29.762 0.041 0.000 1.395 423 H HN 0.271 nan 8.280 nan 0.000 0.541 424 L N -0.501 120.737 121.223 0.025 0.000 2.131 424 L HA -0.080 4.260 4.340 0.000 0.000 0.206 424 L C 1.721 178.387 176.870 -0.341 0.000 1.087 424 L CA 0.693 55.423 54.840 -0.185 0.000 0.767 424 L CB -0.135 41.907 42.059 -0.028 0.000 0.917 424 L HN 0.280 nan 8.230 nan 0.000 0.441 425 L N -0.861 120.274 121.223 -0.147 0.000 2.395 425 L HA 0.011 4.352 4.340 0.000 0.000 0.218 425 L C 2.507 179.284 176.870 -0.155 0.000 1.130 425 L CA 0.629 55.398 54.840 -0.119 0.000 0.826 425 L CB -0.983 41.054 42.059 -0.036 0.000 0.941 425 L HN 0.267 nan 8.230 nan 0.000 0.451 426 G N -0.263 108.420 108.800 -0.195 0.000 2.453 426 G HA2 -0.262 3.698 3.960 0.000 0.000 0.215 426 G HA3 -0.262 3.698 3.960 0.000 0.000 0.215 426 G C 1.155 175.891 174.900 -0.273 0.000 1.201 426 G CA 0.689 45.642 45.100 -0.246 0.000 0.784 426 G HN 0.329 nan 8.290 nan 0.000 0.545 427 H N 0.333 119.096 119.070 -0.511 0.000 2.265 427 H HA -0.087 4.470 4.556 0.000 0.000 0.295 427 H C 2.951 178.067 175.328 -0.354 0.000 1.084 427 H CA 1.738 57.422 56.048 -0.607 0.000 1.261 427 H CB -0.615 28.241 29.762 -1.511 0.000 1.360 427 H HN 0.364 nan 8.280 nan 0.000 0.487 428 S N 0.112 115.596 115.700 -0.361 0.000 2.400 428 S HA -0.301 4.169 4.470 0.000 0.000 0.234 428 S C 2.237 177.002 174.600 0.275 0.000 1.049 428 S CA 1.658 59.974 58.200 0.194 0.000 1.039 428 S CB -0.185 63.118 63.200 0.171 0.000 0.856 428 S HN 0.347 nan 8.310 nan 0.000 0.465 429 R N -1.005 119.564 120.500 0.115 0.000 2.115 429 R HA -0.102 4.238 4.340 0.000 0.000 0.230 429 R C 2.297 178.709 176.300 0.187 0.000 1.111 429 R CA 1.627 57.807 56.100 0.133 0.000 0.976 429 R CB -0.439 29.879 30.300 0.030 0.000 0.870 429 R HN 0.618 nan 8.270 nan 0.000 0.445 430 H N 1.047 120.139 119.070 0.037 0.000 2.307 430 H HA -0.060 4.496 4.556 0.000 0.000 0.303 430 H C 1.361 176.742 175.328 0.088 0.000 1.073 430 H CA 1.783 57.849 56.048 0.030 0.000 1.338 430 H CB -0.195 29.546 29.762 -0.036 0.000 1.389 430 H HN 0.085 nan 8.280 nan 0.000 0.503 431 D N 0.065 120.510 120.400 0.075 0.000 2.177 431 D HA -0.241 4.399 4.640 0.000 0.000 0.189 431 D C 2.172 178.410 176.300 -0.102 0.000 1.002 431 D CA 1.643 55.622 54.000 -0.035 0.000 0.845 431 D CB -0.941 39.926 40.800 0.112 0.000 0.960 431 D HN 0.475 nan 8.370 nan 0.000 0.447 432 W N 0.251 121.557 121.300 0.010 0.000 2.338 432 W HA -0.149 4.511 4.660 0.000 0.000 0.304 432 W C 2.588 179.085 176.519 -0.037 0.000 1.212 432 W CA 0.432 57.774 57.345 -0.005 0.000 1.264 432 W CB -0.286 29.188 29.460 0.022 0.000 1.142 432 W HN -0.046 nan 8.180 nan 0.000 0.512 433 M N -0.017 119.695 119.600 0.187 0.000 2.065 433 M HA -0.244 4.236 4.480 0.000 0.000 0.259 433 M C 1.624 177.922 176.300 -0.004 0.000 1.069 433 M CA 1.688 57.045 55.300 0.095 0.000 1.110 433 M CB -1.950 30.714 32.600 0.108 0.000 1.328 433 M HN 0.118 nan 8.290 nan 0.000 0.405 434 N N -0.017 118.591 118.700 -0.153 0.000 2.096 434 N HA -0.224 4.516 4.740 0.000 0.000 0.195 434 N C 1.542 176.973 175.510 -0.132 0.000 1.017 434 N CA 1.803 54.711 53.050 -0.236 0.000 0.870 434 N CB 0.030 38.276 38.487 -0.402 0.000 1.024 434 N HN 0.412 nan 8.380 nan 0.000 0.434 435 K N 0.356 120.690 120.400 -0.110 0.000 2.007 435 K HA -0.027 4.293 4.320 0.000 0.000 0.206 435 K C 1.962 178.546 176.600 -0.027 0.000 1.047 435 K CA 0.790 57.020 56.287 -0.096 0.000 0.937 435 K CB -0.310 32.097 32.500 -0.156 0.000 0.718 435 K HN 0.147 nan 8.250 nan 0.000 0.438 436 L N 1.654 122.898 121.223 0.035 0.000 2.189 436 L HA -0.325 4.015 4.340 0.000 0.000 0.214 436 L C 3.162 180.036 176.870 0.007 0.000 1.097 436 L CA 1.775 56.639 54.840 0.040 0.000 0.764 436 L CB -0.963 41.136 42.059 0.066 0.000 0.900 436 L HN 0.420 nan 8.230 nan 0.000 0.436 437 Q N 0.295 120.090 119.800 -0.008 0.000 2.061 437 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 437 Q C 2.071 178.056 176.000 -0.025 0.000 0.984 437 Q CA 1.983 57.776 55.803 -0.015 0.000 0.846 437 Q CB -0.886 27.837 28.738 -0.025 0.000 0.902 437 Q HN 0.570 nan 8.270 nan 0.000 0.421 438 L N -0.316 120.885 121.223 -0.038 0.000 1.948 438 L HA -0.150 4.190 4.340 0.000 0.000 0.212 438 L C 2.769 179.617 176.870 -0.037 0.000 1.074 438 L CA 1.603 56.417 54.840 -0.044 0.000 0.753 438 L CB -0.758 41.265 42.059 -0.059 0.000 0.888 438 L HN 0.448 nan 8.230 nan 0.000 0.432 439 I N 0.129 120.679 120.570 -0.032 0.000 2.147 439 I HA -0.443 3.727 4.170 0.000 0.000 0.245 439 I C 2.708 178.809 176.117 -0.026 0.000 1.059 439 I CA 1.917 63.199 61.300 -0.030 0.000 1.320 439 I CB -0.530 37.460 38.000 -0.017 0.000 1.021 439 I HN 0.345 nan 8.210 nan 0.000 0.415 440 K N 1.168 121.557 120.400 -0.018 0.000 1.985 440 K HA -0.156 4.164 4.320 0.000 0.000 0.210 440 K C 2.191 178.779 176.600 -0.021 0.000 1.047 440 K CA 1.879 58.158 56.287 -0.013 0.000 0.932 440 K CB -0.583 31.913 32.500 -0.007 0.000 0.716 440 K HN 0.341 nan 8.250 nan 0.000 0.439 441 G N 0.242 109.026 108.800 -0.026 0.000 2.418 441 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 441 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 441 G C 1.210 176.082 174.900 -0.048 0.000 1.158 441 G CA 1.215 46.295 45.100 -0.033 0.000 0.771 441 G HN 0.408 nan 8.290 nan 0.000 0.545 442 N N -0.283 118.386 118.700 -0.051 0.000 2.223 442 N HA -0.026 4.714 4.740 0.000 0.000 0.185 442 N C 1.931 177.386 175.510 -0.092 0.000 1.016 442 N CA 0.345 53.354 53.050 -0.068 0.000 0.863 442 N CB -0.084 38.369 38.487 -0.056 0.000 0.983 442 N HN 0.119 nan 8.380 nan 0.000 0.429 443 L N 0.024 121.211 121.223 -0.059 0.000 2.156 443 L HA 0.022 4.362 4.340 0.000 0.000 0.208 443 L C 2.151 178.988 176.870 -0.055 0.000 1.095 443 L CA 1.354 56.172 54.840 -0.036 0.000 0.770 443 L CB -1.119 40.947 42.059 0.011 0.000 0.914 443 L HN 0.174 nan 8.230 nan 0.000 0.439 444 S N -0.657 115.012 115.700 -0.050 0.000 2.406 444 S HA -0.092 4.378 4.470 0.000 0.000 0.228 444 S C 2.062 176.614 174.600 -0.080 0.000 1.020 444 S CA 0.628 58.803 58.200 -0.043 0.000 0.965 444 S CB 0.028 63.211 63.200 -0.030 0.000 0.798 444 S HN 0.450 nan 8.310 nan 0.000 0.488 445 L N 0.119 121.277 121.223 -0.109 0.000 2.093 445 L HA 0.056 4.397 4.340 0.000 0.000 0.208 445 L C 1.640 178.384 176.870 -0.210 0.000 1.085 445 L CA 1.340 56.103 54.840 -0.127 0.000 0.755 445 L CB -0.380 41.608 42.059 -0.118 0.000 0.904 445 L HN 0.415 nan 8.230 nan 0.000 0.435 446 Q N -1.701 117.879 119.800 -0.367 0.000 2.414 446 Q HA -0.137 4.203 4.340 0.000 0.000 0.211 446 Q C 0.165 175.600 176.000 -0.942 0.000 0.638 446 Q CA 0.274 55.579 55.803 -0.831 0.000 1.332 446 Q CB -1.032 27.413 28.738 -0.489 0.000 1.094 446 Q HN 0.406 nan 8.270 nan 0.000 0.941 447 K N 0.710 120.834 120.400 -0.460 0.000 3.358 447 K HA 0.001 4.321 4.320 0.000 0.000 0.297 447 K C 0.442 176.966 176.600 -0.127 0.000 1.064 447 K CA 0.091 56.236 56.287 -0.236 0.000 1.144 447 K CB -0.363 32.063 32.500 -0.123 0.000 1.289 447 K HN 0.323 nan 8.250 nan 0.000 0.372 448 Y N 0.544 120.881 120.300 0.061 0.000 2.172 448 Y HA -0.365 4.185 4.550 0.000 0.000 0.280 448 Y C 1.826 177.861 175.900 0.226 0.000 1.209 448 Y CA 0.830 59.002 58.100 0.120 0.000 1.171 448 Y CB -0.145 38.409 38.460 0.156 0.000 0.965 448 Y HN 0.340 nan 8.280 nan 0.000 0.520 449 D N -0.713 119.871 120.400 0.308 0.000 2.194 449 D HA -0.098 4.542 4.640 0.000 0.000 0.204 449 D C 2.181 178.596 176.300 0.191 0.000 0.964 449 D CA 0.565 54.726 54.000 0.269 0.000 0.846 449 D CB -0.237 40.650 40.800 0.144 0.000 0.962 449 D HN 0.101 nan 8.370 nan 0.000 0.490 450 R N 1.247 121.807 120.500 0.101 0.000 2.148 450 R HA -0.049 4.291 4.340 0.000 0.000 0.227 450 R C 1.977 178.311 176.300 0.056 0.000 1.103 450 R CA 0.266 56.398 56.100 0.052 0.000 0.983 450 R CB -0.675 29.627 30.300 0.003 0.000 0.874 450 R HN 0.090 nan 8.270 nan 0.000 0.451 451 V N 0.530 120.484 119.914 0.067 0.000 2.216 451 V HA -0.251 3.869 4.120 0.000 0.000 0.242 451 V C 2.107 178.200 176.094 -0.002 0.000 1.042 451 V CA 2.048 64.340 62.300 -0.013 0.000 0.991 451 V CB -0.779 30.992 31.823 -0.087 0.000 0.633 451 V HN 0.113 nan 8.190 nan 0.000 0.449 452 F N 0.439 120.417 119.950 0.046 0.000 2.063 452 F HA -0.307 4.220 4.527 0.000 0.000 0.297 452 F C 2.521 178.335 175.800 0.022 0.000 1.099 452 F CA 2.376 60.397 58.000 0.035 0.000 1.220 452 F CB -0.645 38.376 39.000 0.033 0.000 0.972 452 F HN 0.209 nan 8.300 nan 0.000 0.487 453 E N 0.029 120.359 120.200 0.218 0.000 2.048 453 E HA -0.303 4.047 4.350 0.000 0.000 0.202 453 E C 2.325 178.960 176.600 0.059 0.000 1.021 453 E CA 1.888 58.353 56.400 0.109 0.000 0.825 453 E CB -0.268 29.477 29.700 0.075 0.000 0.756 453 E HN 0.361 nan 8.360 nan 0.000 0.454 454 M N -0.065 119.554 119.600 0.033 0.000 2.088 454 M HA -0.261 4.219 4.480 0.000 0.000 0.256 454 M C 2.392 178.693 176.300 0.002 0.000 1.071 454 M CA 1.492 56.789 55.300 -0.005 0.000 1.097 454 M CB -0.477 32.109 32.600 -0.023 0.000 1.315 454 M HN 0.189 nan 8.290 nan 0.000 0.406 455 I N 0.147 120.729 120.570 0.019 0.000 2.091 455 I HA -0.329 3.841 4.170 0.000 0.000 0.239 455 I C 2.510 178.662 176.117 0.058 0.000 1.061 455 I CA 1.571 62.895 61.300 0.040 0.000 1.317 455 I CB -0.525 37.495 38.000 0.034 0.000 1.031 455 I HN 0.277 nan 8.210 nan 0.000 0.401 456 E N 0.426 120.668 120.200 0.069 0.000 2.130 456 E HA -0.274 4.076 4.350 0.000 0.000 0.196 456 E C 2.114 178.738 176.600 0.039 0.000 0.998 456 E CA 1.445 57.883 56.400 0.064 0.000 0.806 456 E CB -0.191 29.549 29.700 0.067 0.000 0.738 456 E HN 0.567 nan 8.360 nan 0.000 0.459 457 E N -0.026 120.183 120.200 0.015 0.000 2.023 457 E HA -0.190 4.160 4.350 0.000 0.000 0.196 457 E C 2.222 178.810 176.600 -0.020 0.000 1.003 457 E CA 1.574 57.965 56.400 -0.014 0.000 0.809 457 E CB -0.150 29.522 29.700 -0.046 0.000 0.755 457 E HN 0.189 nan 8.360 nan 0.000 0.449 458 M N 0.120 119.699 119.600 -0.034 0.000 2.088 458 M HA -0.247 4.233 4.480 0.000 0.000 0.256 458 M C 2.353 178.685 176.300 0.054 0.000 1.071 458 M CA 1.400 56.667 55.300 -0.055 0.000 1.097 458 M CB -0.450 32.124 32.600 -0.043 0.000 1.315 458 M HN 0.026 nan 8.290 nan 0.000 0.406 459 V N -0.119 119.852 119.914 0.095 0.000 2.252 459 V HA -0.310 3.811 4.120 0.000 0.000 0.249 459 V C 2.446 178.592 176.094 0.087 0.000 1.056 459 V CA 2.086 64.453 62.300 0.112 0.000 1.022 459 V CB -0.886 30.991 31.823 0.090 0.000 0.641 459 V HN 0.398 nan 8.190 nan 0.000 0.445 460 I N 0.181 120.793 120.570 0.069 0.000 2.179 460 I HA -0.213 3.957 4.170 0.000 0.000 0.242 460 I C 2.348 178.556 176.117 0.152 0.000 1.088 460 I CA 1.594 62.947 61.300 0.087 0.000 1.357 460 I CB -1.344 36.712 38.000 0.092 0.000 1.051 460 I HN 0.552 nan 8.210 nan 0.000 0.409 461 D N 0.814 121.266 120.400 0.085 0.000 2.190 461 D HA -0.192 4.448 4.640 0.000 0.000 0.200 461 D C 2.234 178.588 176.300 0.091 0.000 0.992 461 D CA 1.653 55.671 54.000 0.029 0.000 0.854 461 D CB -0.321 40.415 40.800 -0.107 0.000 0.936 461 D HN 0.525 nan 8.370 nan 0.000 0.462 462 A N 1.426 124.317 122.820 0.119 0.000 1.872 462 A HA -0.160 4.160 4.320 0.000 0.000 0.214 462 A C 2.108 179.774 177.584 0.137 0.000 1.187 462 A CA 1.099 53.234 52.037 0.165 0.000 0.614 462 A CB -0.291 18.829 19.000 0.200 0.000 0.826 462 A HN 0.097 nan 8.150 nan 0.000 0.442 463 K N -0.862 119.583 120.400 0.075 0.000 2.103 463 K HA -0.177 4.143 4.320 0.000 0.000 0.207 463 K C 1.960 178.550 176.600 -0.017 0.000 1.048 463 K CA 1.479 57.765 56.287 -0.003 0.000 0.930 463 K CB -0.374 32.074 32.500 -0.087 0.000 0.716 463 K HN 0.595 nan 8.250 nan 0.000 0.444 464 H N 0.607 119.741 119.070 0.107 0.000 2.357 464 H HA -0.099 4.457 4.556 0.000 0.000 0.301 464 H C 2.143 177.644 175.328 0.289 0.000 1.082 464 H CA 1.374 57.527 56.048 0.174 0.000 1.342 464 H CB 0.101 29.940 29.762 0.128 0.000 1.389 464 H HN 0.379 nan 8.280 nan 0.000 0.511 465 E N 0.718 121.154 120.200 0.393 0.000 2.058 465 E HA -0.187 4.163 4.350 0.000 0.000 0.194 465 E C 2.521 179.255 176.600 0.224 0.000 0.997 465 E CA 1.658 58.284 56.400 0.376 0.000 0.801 465 E CB 0.053 29.927 29.700 0.290 0.000 0.746 465 E HN 0.267 nan 8.360 nan 0.000 0.450 466 S N 0.182 115.980 115.700 0.164 0.000 2.353 466 S HA -0.232 4.238 4.470 0.000 0.000 0.222 466 S C 2.020 176.673 174.600 0.087 0.000 1.035 466 S CA 1.689 59.953 58.200 0.107 0.000 1.025 466 S CB -0.292 62.955 63.200 0.078 0.000 0.902 466 S HN 0.236 nan 8.310 nan 0.000 0.440 467 K N 0.056 120.505 120.400 0.082 0.000 2.063 467 K HA -0.100 4.220 4.320 0.000 0.000 0.208 467 K C 2.147 178.794 176.600 0.078 0.000 1.048 467 K CA 1.555 57.880 56.287 0.064 0.000 0.928 467 K CB -0.408 32.114 32.500 0.038 0.000 0.713 467 K HN 0.446 nan 8.250 nan 0.000 0.442 468 L N 0.663 121.950 121.223 0.105 0.000 2.141 468 L HA -0.074 4.267 4.340 0.000 0.000 0.209 468 L C 1.399 178.279 176.870 0.016 0.000 1.094 468 L CA 1.751 56.614 54.840 0.038 0.000 0.763 468 L CB -0.210 41.822 42.059 -0.045 0.000 0.908 468 L HN -0.058 nan 8.230 nan 0.000 0.437 469 S N 0.257 115.983 115.700 0.044 0.000 2.660 469 S HA 0.135 4.606 4.470 0.000 0.000 0.223 469 S C 0.599 175.225 174.600 0.043 0.000 0.963 469 S CA 0.172 58.398 58.200 0.044 0.000 0.932 469 S CB -0.550 62.688 63.200 0.064 0.000 0.775 469 S HN 0.532 nan 8.310 nan 0.000 0.531 470 N N 0.963 119.687 118.700 0.040 0.000 2.588 470 N HA 0.333 5.073 4.740 0.000 0.000 0.298 470 N C -0.273 175.258 175.510 0.035 0.000 1.718 470 N CA 0.075 53.148 53.050 0.038 0.000 0.888 470 N CB 0.852 39.361 38.487 0.037 0.000 1.389 470 N HN 0.300 nan 8.380 nan 0.000 0.491 471 L N -0.465 120.778 121.223 0.033 0.000 3.135 471 L HA 0.289 4.629 4.340 0.000 0.000 0.279 471 L C 0.609 177.504 176.870 0.042 0.000 1.200 471 L CA -0.159 54.702 54.840 0.035 0.000 1.016 471 L CB 0.340 42.414 42.059 0.026 0.000 1.391 471 L HN -0.053 nan 8.230 nan 0.000 0.588 472 K N 1.953 122.377 120.400 0.040 0.000 3.213 472 K HA -0.230 4.090 4.320 0.000 0.000 0.266 472 K C 0.441 177.073 176.600 0.054 0.000 0.911 472 K CA 1.072 57.386 56.287 0.045 0.000 0.684 472 K CB -0.906 31.622 32.500 0.046 0.000 1.402 472 K HN 0.325 nan 8.250 nan 0.000 0.465 473 T N -0.504 114.076 114.554 0.043 0.000 3.444 473 T HA 0.270 4.620 4.350 0.000 0.000 0.265 473 T C -1.145 173.578 174.700 0.039 0.000 1.537 473 T CA -1.619 60.508 62.100 0.045 0.000 1.530 473 T CB 0.806 69.685 68.868 0.017 0.000 0.958 473 T HN 0.067 nan 8.240 nan 0.000 0.684 474 P HA -0.174 nan 4.420 nan 0.000 0.215 474 P C 0.918 178.247 177.300 0.049 0.000 1.157 474 P CA 1.510 64.637 63.100 0.045 0.000 0.874 474 P CB 0.093 31.805 31.700 0.020 0.000 0.790 475 H N -0.941 118.150 119.070 0.035 0.000 2.387 475 H HA -0.086 4.470 4.556 0.000 0.000 0.299 475 H C 2.069 177.435 175.328 0.064 0.000 1.090 475 H CA 1.304 57.378 56.048 0.044 0.000 1.332 475 H CB -0.822 28.940 29.762 0.001 0.000 1.386 475 H HN 0.022 nan 8.280 nan 0.000 0.516 476 L N 0.307 121.580 121.223 0.084 0.000 2.017 476 L HA -0.103 4.237 4.340 0.000 0.000 0.208 476 L C 2.378 179.133 176.870 -0.192 0.000 1.073 476 L CA 1.830 56.590 54.840 -0.132 0.000 0.745 476 L CB -0.959 40.955 42.059 -0.243 0.000 0.894 476 L HN 0.259 nan 8.230 nan 0.000 0.432 477 A N -0.852 121.906 122.820 -0.104 0.000 1.877 477 A HA -0.279 4.041 4.320 0.000 0.000 0.216 477 A C 2.292 179.887 177.584 0.018 0.000 1.186 477 A CA 1.910 53.890 52.037 -0.095 0.000 0.620 477 A CB -1.303 17.673 19.000 -0.040 0.000 0.822 477 A HN 0.552 nan 8.150 nan 0.000 0.443 478 F N 1.532 121.471 119.950 -0.018 0.000 2.065 478 F HA -0.272 4.255 4.527 0.000 0.000 0.298 478 F C 1.710 177.565 175.800 0.091 0.000 1.112 478 F CA 2.474 60.494 58.000 0.033 0.000 1.212 478 F CB -0.569 38.429 39.000 -0.004 0.000 0.975 478 F HN 0.308 nan 8.300 nan 0.000 0.476 479 D N -0.389 120.267 120.400 0.427 0.000 2.149 479 D HA -0.208 4.432 4.640 0.000 0.000 0.198 479 D C 2.236 178.805 176.300 0.448 0.000 0.990 479 D CA 1.715 55.977 54.000 0.436 0.000 0.839 479 D CB -0.526 40.519 40.800 0.408 0.000 0.948 479 D HN 0.423 nan 8.370 nan 0.000 0.460 480 F N -0.259 119.714 119.950 0.037 0.000 2.335 480 F HA 0.085 4.612 4.527 0.000 0.000 0.296 480 F C 1.967 177.695 175.800 -0.120 0.000 1.091 480 F CA -0.119 57.853 58.000 -0.048 0.000 1.399 480 F CB 0.190 39.018 39.000 -0.287 0.000 1.067 480 F HN -0.082 nan 8.300 nan 0.000 0.520 481 L N -0.273 120.931 121.223 -0.031 0.000 2.093 481 L HA -0.161 4.179 4.340 0.000 0.000 0.208 481 L C 2.018 178.515 176.870 -0.623 0.000 1.085 481 L CA 1.632 56.341 54.840 -0.218 0.000 0.755 481 L CB -0.728 41.222 42.059 -0.181 0.000 0.904 481 L HN 0.126 nan 8.230 nan 0.000 0.435 482 T N -4.054 110.252 114.554 -0.412 0.000 3.264 482 T HA 0.078 4.428 4.350 0.000 0.000 0.257 482 T C 0.937 175.530 174.700 -0.177 0.000 0.976 482 T CA -0.363 61.559 62.100 -0.297 0.000 0.908 482 T CB -0.340 68.475 68.868 -0.087 0.000 1.082 482 T HN 0.094 nan 8.240 nan 0.000 0.567 483 F N 3.736 123.463 119.950 -0.372 0.000 2.025 483 F HA 0.023 4.550 4.527 0.000 0.000 0.291 483 F C 1.748 177.364 175.800 -0.307 0.000 1.150 483 F CA 1.524 59.328 58.000 -0.326 0.000 1.166 483 F CB -0.275 38.479 39.000 -0.409 0.000 0.995 483 F HN 0.240 nan 8.300 nan 0.000 0.474 484 N N -0.628 117.990 118.700 -0.137 0.000 2.513 484 N HA -0.223 4.517 4.740 0.000 0.000 0.187 484 N C 1.297 176.796 175.510 -0.019 0.000 1.056 484 N CA 1.180 54.145 53.050 -0.142 0.000 0.907 484 N CB -0.635 37.786 38.487 -0.109 0.000 0.954 484 N HN 0.369 nan 8.380 nan 0.000 0.445 485 W N 1.283 122.486 121.300 -0.161 0.000 2.444 485 W HA 0.120 4.781 4.660 0.000 0.000 0.308 485 W C 0.435 176.818 176.519 -0.227 0.000 1.183 485 W CA 0.213 57.423 57.345 -0.226 0.000 1.340 485 W CB -0.449 28.711 29.460 -0.500 0.000 1.138 485 W HN 0.030 nan 8.180 nan 0.000 0.510 486 K N 1.699 122.090 120.400 -0.015 0.000 2.222 486 K HA 0.247 4.567 4.320 0.000 0.000 0.243 486 K C 0.363 176.882 176.600 -0.135 0.000 1.160 486 K CA 0.721 56.976 56.287 -0.053 0.000 1.090 486 K CB -0.137 32.329 32.500 -0.057 0.000 1.694 486 K HN 0.130 nan 8.250 nan 0.000 0.361 487 T N -2.540 112.015 114.554 0.001 0.000 0.546 487 T HA -0.235 4.115 4.350 0.000 0.000 0.774 487 T C 0.256 175.084 174.700 0.214 0.000 0.992 487 T CA 0.154 62.314 62.100 0.101 0.000 4.076 487 T CB -0.819 67.984 68.868 -0.108 0.000 2.303 487 T HN 0.529 nan 8.240 nan 0.000 0.398 488 H N 0.255 119.120 119.070 -0.340 0.000 3.591 488 H HA 0.721 5.277 4.556 0.000 0.000 0.197 488 H C 1.273 176.188 175.328 -0.688 0.000 1.601 488 H CA 0.309 56.145 56.048 -0.353 0.000 1.631 488 H CB -0.961 28.782 29.762 -0.032 0.000 0.864 488 H HN 1.026 nan 8.280 nan 0.000 0.846 489 Y N -2.941 117.496 120.300 0.227 0.000 2.852 489 Y HA -0.292 4.258 4.550 0.000 0.000 0.468 489 Y C 0.627 176.640 175.900 0.188 0.000 1.205 489 Y CA 0.150 58.369 58.100 0.199 0.000 2.549 489 Y CB -1.813 36.783 38.460 0.227 0.000 1.200 489 Y HN 0.560 nan 8.280 nan 0.000 0.619 490 M N 1.778 121.605 119.600 0.379 0.000 2.811 490 M HA 0.835 5.315 4.480 0.000 0.000 0.303 490 M C -0.359 175.998 176.300 0.095 0.000 1.227 490 M CA -0.205 55.239 55.300 0.241 0.000 0.874 490 M CB 2.304 35.116 32.600 0.353 0.000 1.681 490 M HN 0.501 nan 8.290 nan 0.000 0.500 491 T N 1.366 115.878 114.554 -0.070 0.000 2.788 491 T HA 0.558 4.908 4.350 0.000 0.000 0.296 491 T C -0.557 173.813 174.700 -0.549 0.000 1.009 491 T CA -0.779 61.202 62.100 -0.198 0.000 0.949 491 T CB 1.020 69.799 68.868 -0.148 0.000 0.946 491 T HN 0.631 nan 8.240 nan 0.000 0.453 492 L N 2.060 122.990 121.223 -0.488 0.000 2.349 492 L HA 0.544 4.884 4.340 0.000 0.000 0.275 492 L C 0.068 176.587 176.870 -0.586 0.000 1.115 492 L CA 0.164 54.577 54.840 -0.711 0.000 0.820 492 L CB 0.651 42.079 42.059 -1.052 0.000 1.135 492 L HN 0.796 nan 8.230 nan 0.000 0.445 493 E N 3.754 123.631 120.200 -0.538 0.000 2.234 493 E HA 0.333 4.684 4.350 0.000 0.000 0.266 493 E C -1.919 174.491 176.600 -0.317 0.000 0.877 493 E CA -0.754 55.414 56.400 -0.386 0.000 0.758 493 E CB 1.413 31.044 29.700 -0.116 0.000 1.170 493 E HN 0.618 nan 8.360 nan 0.000 0.415 494 Y N 0.872 121.026 120.300 -0.244 0.000 2.524 494 Y HA 0.709 5.259 4.550 0.000 0.000 0.344 494 Y C -0.625 175.156 175.900 -0.198 0.000 1.012 494 Y CA -1.195 56.801 58.100 -0.173 0.000 1.068 494 Y CB 1.305 39.733 38.460 -0.053 0.000 1.249 494 Y HN 0.354 nan 8.280 nan 0.000 0.468 495 E N 1.083 121.309 120.200 0.043 0.000 2.317 495 E HA 0.669 5.019 4.350 0.000 0.000 0.270 495 E C -1.812 174.915 176.600 0.212 0.000 0.885 495 E CA -1.236 55.031 56.400 -0.222 0.000 0.760 495 E CB 2.621 32.176 29.700 -0.243 0.000 1.227 495 E HN 0.643 nan 8.360 nan 0.000 0.434 496 V N 3.731 123.985 119.914 0.566 0.000 2.284 496 V HA 0.339 4.459 4.120 0.000 0.000 0.274 496 V C -0.239 176.031 176.094 0.293 0.000 1.023 496 V CA -0.737 61.800 62.300 0.394 0.000 0.808 496 V CB 0.380 32.407 31.823 0.340 0.000 1.035 496 V HN 0.550 nan 8.190 nan 0.000 0.445 497 L N 4.545 125.888 121.223 0.201 0.000 2.278 497 L HA 0.648 4.988 4.340 0.000 0.000 0.287 497 L C 1.131 178.062 176.870 0.101 0.000 1.072 497 L CA 0.120 55.044 54.840 0.140 0.000 0.819 497 L CB 0.790 42.911 42.059 0.103 0.000 1.176 497 L HN 0.974 nan 8.230 nan 0.000 0.435 498 G N 3.499 112.343 108.800 0.073 0.000 2.686 498 G HA2 -0.211 3.749 3.960 0.000 0.000 0.211 498 G HA3 -0.211 3.749 3.960 0.000 0.000 0.211 498 G C -0.038 174.888 174.900 0.044 0.000 0.829 498 G CA -0.428 44.703 45.100 0.051 0.000 0.993 498 G HN 0.786 nan 8.290 nan 0.000 0.330 499 E N -0.689 119.528 120.200 0.028 0.000 7.184 499 E HA -0.260 4.091 4.350 0.000 0.000 0.446 499 E C 0.954 177.571 176.600 0.027 0.000 0.714 499 E CA 1.261 57.674 56.400 0.022 0.000 1.277 499 E CB -0.072 29.638 29.700 0.017 0.000 0.890 499 E HN 0.889 nan 8.360 nan 0.000 0.369 500 I N 1.679 122.262 120.570 0.023 0.000 2.775 500 I HA 0.044 4.214 4.170 0.000 0.000 0.290 500 I C 0.802 176.934 176.117 0.024 0.000 1.203 500 I CA 1.111 62.427 61.300 0.025 0.000 1.433 500 I CB -0.092 37.921 38.000 0.022 0.000 1.354 500 I HN 0.348 nan 8.210 nan 0.000 0.579 501 K N 3.622 124.038 120.400 0.026 0.000 2.546 501 K HA 0.208 4.528 4.320 0.000 0.000 0.264 501 K C -1.501 175.119 176.600 0.034 0.000 0.937 501 K CA -0.803 55.499 56.287 0.025 0.000 0.833 501 K CB 1.634 34.142 32.500 0.014 0.000 1.378 501 K HN 0.793 nan 8.250 nan 0.000 0.432 502 D N 4.608 125.034 120.400 0.044 0.000 2.343 502 D HA 0.090 4.731 4.640 0.000 0.000 0.255 502 D C -0.275 176.077 176.300 0.087 0.000 1.187 502 D CA 0.112 54.147 54.000 0.058 0.000 0.875 502 D CB 0.666 41.500 40.800 0.055 0.000 1.136 502 D HN 0.494 nan 8.370 nan 0.000 0.469 503 L N 3.438 124.722 121.223 0.101 0.000 3.313 503 L HA 0.034 4.374 4.340 0.000 0.000 0.320 503 L C 1.848 178.834 176.870 0.194 0.000 1.304 503 L CA -0.387 54.562 54.840 0.181 0.000 0.920 503 L CB 0.368 42.487 42.059 0.100 0.000 1.357 503 L HN 0.346 nan 8.230 nan 0.000 0.602 504 S N 0.351 116.127 115.700 0.126 0.000 2.370 504 S HA -0.234 4.236 4.470 0.000 0.000 0.226 504 S C 2.232 176.860 174.600 0.047 0.000 1.033 504 S CA 1.107 59.354 58.200 0.078 0.000 1.011 504 S CB -0.217 63.015 63.200 0.054 0.000 0.852 504 S HN 0.453 nan 8.310 nan 0.000 0.457 505 A N 0.857 123.696 122.820 0.032 0.000 1.997 505 A HA -0.136 4.184 4.320 0.000 0.000 0.221 505 A C 1.892 179.252 177.584 -0.372 0.000 1.172 505 A CA 1.762 53.693 52.037 -0.176 0.000 0.645 505 A CB -0.990 17.873 19.000 -0.229 0.000 0.813 505 A HN 0.719 nan 8.150 nan 0.000 0.454 506 Y N -1.544 118.757 120.300 0.002 0.000 2.458 506 Y HA 0.051 4.601 4.550 0.000 0.000 0.254 506 Y C 1.917 177.809 175.900 -0.014 0.000 1.120 506 Y CA -0.051 58.047 58.100 -0.003 0.000 1.282 506 Y CB -0.071 38.387 38.460 -0.003 0.000 1.109 506 Y HN 0.307 nan 8.280 nan 0.000 0.526 507 D N 0.753 121.206 120.400 0.089 0.000 2.495 507 D HA -0.266 4.374 4.640 0.000 0.000 0.201 507 D C 1.944 178.248 176.300 0.006 0.000 1.041 507 D CA 2.082 56.110 54.000 0.046 0.000 0.890 507 D CB 0.009 40.842 40.800 0.055 0.000 1.089 507 D HN 0.149 nan 8.370 nan 0.000 0.471 508 Q N 0.179 119.957 119.800 -0.037 0.000 2.133 508 Q HA -0.222 4.119 4.340 0.000 0.000 0.208 508 Q C 2.282 178.274 176.000 -0.014 0.000 0.991 508 Q CA 1.413 57.176 55.803 -0.067 0.000 0.867 508 Q CB -0.486 28.198 28.738 -0.090 0.000 0.911 508 Q HN 0.453 nan 8.270 nan 0.000 0.417 509 K N 0.407 120.816 120.400 0.015 0.000 1.987 509 K HA -0.161 4.159 4.320 0.000 0.000 0.216 509 K C 2.314 178.933 176.600 0.032 0.000 1.051 509 K CA 1.441 57.764 56.287 0.060 0.000 0.942 509 K CB -0.274 32.287 32.500 0.101 0.000 0.722 509 K HN 0.122 nan 8.250 nan 0.000 0.444 510 L N 0.116 121.348 121.223 0.015 0.000 2.021 510 L HA -0.276 4.064 4.340 0.000 0.000 0.215 510 L C 2.623 179.446 176.870 -0.079 0.000 1.074 510 L CA 1.617 56.428 54.840 -0.050 0.000 0.760 510 L CB -0.784 41.228 42.059 -0.080 0.000 0.889 510 L HN 0.350 nan 8.230 nan 0.000 0.433 511 A N -0.246 122.547 122.820 -0.045 0.000 1.898 511 A HA -0.210 4.110 4.320 0.000 0.000 0.216 511 A C 2.365 179.969 177.584 0.033 0.000 1.181 511 A CA 1.768 53.807 52.037 0.004 0.000 0.620 511 A CB -0.374 18.650 19.000 0.040 0.000 0.819 511 A HN 0.282 nan 8.150 nan 0.000 0.442 512 K N -0.812 119.599 120.400 0.018 0.000 1.978 512 K HA -0.175 4.145 4.320 0.000 0.000 0.214 512 K C 1.909 178.495 176.600 -0.023 0.000 1.049 512 K CA 1.639 57.950 56.287 0.042 0.000 0.939 512 K CB -0.458 32.093 32.500 0.086 0.000 0.721 512 K HN 0.337 nan 8.250 nan 0.000 0.441 513 L N 0.896 122.027 121.223 -0.154 0.000 1.976 513 L HA -0.286 4.054 4.340 0.000 0.000 0.223 513 L C 2.234 178.969 176.870 -0.226 0.000 1.081 513 L CA 2.089 56.683 54.840 -0.409 0.000 0.784 513 L CB -0.747 41.082 42.059 -0.383 0.000 0.896 513 L HN 0.300 nan 8.230 nan 0.000 0.438 514 M N -0.617 118.886 119.600 -0.162 0.000 2.065 514 M HA -0.210 4.270 4.480 0.000 0.000 0.259 514 M C 2.446 178.731 176.300 -0.025 0.000 1.069 514 M CA 1.682 56.840 55.300 -0.237 0.000 1.110 514 M CB -0.626 31.848 32.600 -0.209 0.000 1.328 514 M HN 0.216 nan 8.290 nan 0.000 0.405 515 R N -0.227 120.382 120.500 0.180 0.000 2.133 515 R HA -0.235 4.105 4.340 0.000 0.000 0.247 515 R C 2.280 178.775 176.300 0.325 0.000 1.151 515 R CA 2.243 58.547 56.100 0.341 0.000 0.971 515 R CB -0.376 30.067 30.300 0.238 0.000 0.866 515 R HN 0.503 nan 8.270 nan 0.000 0.447 516 K N 0.619 121.136 120.400 0.195 0.000 2.044 516 K HA -0.014 4.306 4.320 0.000 0.000 0.204 516 K C 2.017 178.775 176.600 0.263 0.000 1.049 516 K CA 1.112 57.532 56.287 0.221 0.000 0.945 516 K CB -0.837 31.731 32.500 0.114 0.000 0.724 516 K HN 0.151 nan 8.250 nan 0.000 0.440 517 L N -0.679 120.646 121.223 0.170 0.000 2.191 517 L HA -0.008 4.332 4.340 0.000 0.000 0.212 517 L C 2.429 179.596 176.870 0.495 0.000 1.103 517 L CA 0.812 55.823 54.840 0.284 0.000 0.769 517 L CB -0.322 41.807 42.059 0.116 0.000 0.908 517 L HN 0.233 nan 8.230 nan 0.000 0.438 518 F N -0.943 119.233 119.950 0.377 0.000 2.456 518 F HA -0.105 4.423 4.527 0.000 0.000 0.298 518 F C 2.544 178.624 175.800 0.467 0.000 1.104 518 F CA 0.979 59.245 58.000 0.444 0.000 1.435 518 F CB -0.603 38.680 39.000 0.470 0.000 1.078 518 F HN 0.175 nan 8.300 nan 0.000 0.546 519 H N -0.349 118.983 119.070 0.437 0.000 2.370 519 H HA 0.055 4.612 4.556 0.000 0.000 0.304 519 H C 1.986 177.377 175.328 0.105 0.000 1.055 519 H CA 1.577 57.761 56.048 0.227 0.000 1.373 519 H CB -0.362 29.506 29.762 0.178 0.000 1.423 519 H HN 0.169 nan 8.280 nan 0.000 0.533 520 L N -0.880 120.287 121.223 -0.094 0.000 2.046 520 L HA -0.105 4.235 4.340 0.000 0.000 0.208 520 L C 2.027 178.702 176.870 -0.324 0.000 1.077 520 L CA 1.066 55.715 54.840 -0.318 0.000 0.747 520 L CB -0.522 41.451 42.059 -0.143 0.000 0.896 520 L HN 0.196 nan 8.230 nan 0.000 0.432 521 F N 0.464 120.418 119.950 0.006 0.000 2.269 521 F HA -0.236 4.291 4.527 0.000 0.000 0.301 521 F C 2.209 177.955 175.800 -0.090 0.000 1.082 521 F CA 1.693 59.750 58.000 0.095 0.000 1.360 521 F CB -0.176 39.013 39.000 0.316 0.000 1.041 521 F HN 0.172 nan 8.300 nan 0.000 0.512 522 D N -0.468 119.891 120.400 -0.069 0.000 2.289 522 D HA -0.120 4.520 4.640 0.000 0.000 0.207 522 D C 1.769 177.860 176.300 -0.349 0.000 0.966 522 D CA 0.815 54.532 54.000 -0.471 0.000 0.868 522 D CB -0.053 40.239 40.800 -0.848 0.000 0.943 522 D HN 0.473 nan 8.370 nan 0.000 0.514 523 Q N -1.213 118.392 119.800 -0.326 0.000 2.319 523 Q HA 0.375 4.715 4.340 0.000 0.000 0.202 523 Q C 1.062 176.911 176.000 -0.252 0.000 0.896 523 Q CA 0.346 55.984 55.803 -0.275 0.000 0.942 523 Q CB 0.824 29.364 28.738 -0.330 0.000 1.083 523 Q HN 0.164 nan 8.270 nan 0.000 0.510 524 A N 0.869 123.526 122.820 -0.272 0.000 2.390 524 A HA 0.277 4.597 4.320 0.000 0.000 0.225 524 A C 0.676 178.252 177.584 -0.013 0.000 1.232 524 A CA 0.003 51.921 52.037 -0.198 0.000 0.964 524 A CB 0.674 19.394 19.000 -0.466 0.000 1.064 524 A HN 0.228 nan 8.150 nan 0.000 0.525 525 V N 1.067 120.955 119.914 -0.045 0.000 2.406 525 V HA 0.563 4.683 4.120 0.000 0.000 0.272 525 V C 0.395 176.522 176.094 0.054 0.000 1.043 525 V CA -0.479 61.824 62.300 0.004 0.000 0.915 525 V CB 0.329 32.206 31.823 0.091 0.000 0.988 525 V HN 0.544 nan 8.190 nan 0.000 0.466 526 S N 4.233 119.976 115.700 0.071 0.000 2.558 526 S HA 0.210 4.680 4.470 0.000 0.000 0.288 526 S C 0.470 175.132 174.600 0.104 0.000 1.318 526 S CA -0.233 58.017 58.200 0.083 0.000 1.056 526 S CB 0.315 63.570 63.200 0.093 0.000 0.853 526 S HN 0.789 nan 8.310 nan 0.000 0.505 527 R N 1.477 122.034 120.500 0.095 0.000 3.732 527 R HA 0.289 4.629 4.340 0.000 0.000 0.258 527 R C 0.257 176.617 176.300 0.101 0.000 1.661 527 R CA 0.086 56.255 56.100 0.114 0.000 1.424 527 R CB -0.293 30.072 30.300 0.107 0.000 1.308 527 R HN 0.792 nan 8.270 nan 0.000 0.634 528 E N 0.266 120.526 120.200 0.099 0.000 2.248 528 E HA 0.375 4.725 4.350 0.000 0.000 0.267 528 E C -1.111 175.547 176.600 0.097 0.000 0.877 528 E CA -0.483 55.970 56.400 0.088 0.000 0.759 528 E CB 1.207 30.957 29.700 0.083 0.000 1.182 528 E HN 0.171 nan 8.360 nan 0.000 0.418 529 S N 2.125 117.873 115.700 0.079 0.000 3.223 529 S HA -0.154 4.316 4.470 0.000 0.000 0.856 529 S C -0.642 173.996 174.600 0.064 0.000 1.079 529 S CA 0.284 58.526 58.200 0.070 0.000 1.166 529 S CB -0.315 62.941 63.200 0.092 0.000 0.818 529 S HN 0.740 nan 8.310 nan 0.000 0.256 530 E N 2.021 122.237 120.200 0.026 0.000 2.406 530 E HA -0.020 4.330 4.350 0.000 0.000 0.247 530 E C -0.058 176.537 176.600 -0.008 0.000 1.160 530 E CA 0.034 56.436 56.400 0.002 0.000 0.950 530 E CB 0.091 29.765 29.700 -0.043 0.000 0.993 530 E HN 0.254 nan 8.360 nan 0.000 0.472 531 N N 3.016 121.736 118.700 0.033 0.000 2.419 531 N HA 0.154 4.894 4.740 0.000 0.000 0.277 531 N C -0.851 174.643 175.510 -0.026 0.000 1.006 531 N CA -0.249 52.789 53.050 -0.020 0.000 0.923 531 N CB 1.119 39.777 38.487 0.285 0.000 1.140 531 N HN 0.467 nan 8.380 nan 0.000 0.488 532 H N 2.584 121.447 119.070 -0.345 0.000 2.679 532 H HA 0.396 4.952 4.556 0.000 0.000 0.360 532 H C -1.389 173.771 175.328 -0.280 0.000 1.105 532 H CA -0.546 55.357 56.048 -0.242 0.000 1.196 532 H CB 1.608 31.229 29.762 -0.235 0.000 1.636 532 H HN 0.364 nan 8.280 nan 0.000 0.531 533 L N 4.575 125.627 121.223 -0.284 0.000 2.381 533 L HA 0.387 4.727 4.340 0.000 0.000 0.274 533 L C -0.982 175.760 176.870 -0.215 0.000 0.988 533 L CA -0.430 54.337 54.840 -0.122 0.000 0.824 533 L CB 1.884 43.839 42.059 -0.175 0.000 1.263 533 L HN 0.622 nan 8.230 nan 0.000 0.410 534 T N 4.290 118.820 114.554 -0.041 0.000 2.756 534 T HA 0.446 4.796 4.350 0.000 0.000 0.290 534 T C -0.307 174.356 174.700 -0.062 0.000 0.985 534 T CA -0.277 61.794 62.100 -0.049 0.000 0.955 534 T CB 1.474 70.356 68.868 0.024 0.000 0.930 534 T HN 0.317 nan 8.240 nan 0.000 0.451 535 V N 3.924 123.782 119.914 -0.093 0.000 2.384 535 V HA 0.555 4.675 4.120 0.000 0.000 0.287 535 V C -0.060 176.095 176.094 0.101 0.000 1.020 535 V CA -0.828 61.469 62.300 -0.005 0.000 0.850 535 V CB 1.587 33.369 31.823 -0.069 0.000 0.987 535 V HN 0.987 nan 8.190 nan 0.000 0.436 536 S N 5.669 121.456 115.700 0.145 0.000 2.502 536 S HA 0.744 5.214 4.470 0.000 0.000 0.304 536 S C -0.850 173.895 174.600 0.242 0.000 1.097 536 S CA -0.653 57.646 58.200 0.165 0.000 1.045 536 S CB 1.970 65.216 63.200 0.077 0.000 1.019 536 S HN 0.428 nan 8.310 nan 0.000 0.481 537 L N 2.739 124.089 121.223 0.212 0.000 2.272 537 L HA 0.439 4.779 4.340 0.000 0.000 0.289 537 L C -0.037 176.937 176.870 0.173 0.000 1.032 537 L CA 0.055 54.996 54.840 0.169 0.000 0.810 537 L CB 1.342 43.472 42.059 0.117 0.000 1.205 537 L HN 0.781 nan 8.230 nan 0.000 0.422 538 Q N 1.498 121.410 119.800 0.186 0.000 2.347 538 Q HA 0.292 4.632 4.340 0.000 0.000 0.262 538 Q C 0.276 176.340 176.000 0.106 0.000 0.980 538 Q CA -0.085 55.831 55.803 0.188 0.000 0.867 538 Q CB 1.149 30.089 28.738 0.336 0.000 1.242 538 Q HN 0.815 nan 8.270 nan 0.000 0.453 539 T N -0.389 114.215 114.554 0.082 0.000 3.040 539 T HA 0.061 4.411 4.350 0.000 0.000 0.250 539 T C 0.736 175.470 174.700 0.056 0.000 1.058 539 T CA 0.002 62.128 62.100 0.042 0.000 0.988 539 T CB 0.266 69.150 68.868 0.028 0.000 0.993 539 T HN 0.403 nan 8.240 nan 0.000 0.519 540 D N 1.159 121.610 120.400 0.085 0.000 2.317 540 D HA 0.025 4.665 4.640 0.000 0.000 0.211 540 D C 0.436 176.788 176.300 0.087 0.000 0.966 540 D CA 0.228 54.274 54.000 0.076 0.000 0.876 540 D CB -0.380 40.468 40.800 0.081 0.000 0.927 540 D HN 0.548 nan 8.370 nan 0.000 0.519 541 H N 0.449 119.542 119.070 0.038 0.000 2.964 541 H HA 0.041 4.597 4.556 0.000 0.000 0.328 541 H C -1.326 174.012 175.328 0.017 0.000 1.030 541 H CA -0.988 55.081 56.048 0.035 0.000 1.445 541 H CB 1.093 30.875 29.762 0.034 0.000 1.449 541 H HN -0.068 nan 8.280 nan 0.000 0.581 542 P HA -0.125 nan 4.420 nan 0.000 0.208 542 P C 0.974 178.099 177.300 -0.292 0.000 1.200 542 P CA 0.983 63.849 63.100 -0.390 0.000 0.924 542 P CB 0.323 31.810 31.700 -0.355 0.000 0.774 543 D N -0.763 119.404 120.400 -0.387 0.000 2.203 543 D HA -0.133 4.507 4.640 0.000 0.000 0.199 543 D C 1.043 177.438 176.300 0.158 0.000 0.997 543 D CA 1.356 55.364 54.000 0.012 0.000 0.863 543 D CB -0.013 40.917 40.800 0.217 0.000 0.928 543 D HN 0.196 nan 8.370 nan 0.000 0.458 544 R N -0.620 120.103 120.500 0.372 0.000 2.633 544 R HA 0.009 4.349 4.340 0.000 0.000 0.256 544 R C 0.393 176.777 176.300 0.141 0.000 1.131 544 R CA -0.499 55.720 56.100 0.198 0.000 0.994 544 R CB 0.989 31.360 30.300 0.119 0.000 1.261 544 R HN -0.275 nan 8.270 nan 0.000 0.446 545 Q N 1.061 120.880 119.800 0.032 0.000 2.473 545 Q HA -0.305 4.035 4.340 0.000 0.000 0.238 545 Q C -0.016 175.929 176.000 -0.092 0.000 1.088 545 Q CA 2.342 58.104 55.803 -0.068 0.000 0.989 545 Q CB -0.282 28.346 28.738 -0.184 0.000 0.972 545 Q HN 0.475 nan 8.270 nan 0.000 0.543 546 L N 0.332 121.469 121.223 -0.143 0.000 2.455 546 L HA 0.520 4.860 4.340 0.000 0.000 0.264 546 L C -1.255 175.537 176.870 -0.129 0.000 0.968 546 L CA -0.554 54.210 54.840 -0.127 0.000 0.827 546 L CB 1.856 43.791 42.059 -0.207 0.000 1.317 546 L HN 0.415 nan 8.230 nan 0.000 0.407 547 I N 3.609 124.104 120.570 -0.125 0.000 2.499 547 I HA 0.480 4.650 4.170 0.000 0.000 0.288 547 I C -0.974 174.985 176.117 -0.262 0.000 1.048 547 I CA -0.976 60.161 61.300 -0.271 0.000 1.062 547 I CB 1.935 39.655 38.000 -0.466 0.000 1.238 547 I HN 0.552 nan 8.210 nan 0.000 0.426 548 L N 3.800 124.868 121.223 -0.257 0.000 2.305 548 L HA 0.634 4.974 4.340 0.000 0.000 0.284 548 L C -1.224 175.545 176.870 -0.169 0.000 1.013 548 L CA -0.598 54.185 54.840 -0.095 0.000 0.819 548 L CB 0.909 42.964 42.059 -0.007 0.000 1.227 548 L HN 0.468 nan 8.230 nan 0.000 0.417 549 Y N 3.495 123.791 120.300 -0.007 0.000 2.310 549 Y HA 0.665 5.215 4.550 0.000 0.000 0.326 549 Y C -0.353 175.532 175.900 -0.025 0.000 1.151 549 Y CA -0.858 57.231 58.100 -0.018 0.000 1.195 549 Y CB 1.477 39.928 38.460 -0.014 0.000 1.210 549 Y HN 0.403 nan 8.280 nan 0.000 0.483 550 L N 3.465 124.751 121.223 0.104 0.000 2.356 550 L HA 0.366 4.706 4.340 0.000 0.000 0.277 550 L C -0.818 176.091 176.870 0.066 0.000 0.996 550 L CA -0.670 54.193 54.840 0.039 0.000 0.822 550 L CB 1.460 43.514 42.059 -0.009 0.000 1.256 550 L HN 0.601 nan 8.230 nan 0.000 0.413 551 D N 2.850 123.293 120.400 0.071 0.000 2.425 551 D HA 0.358 4.998 4.640 0.000 0.000 0.240 551 D C -1.433 174.975 176.300 0.181 0.000 1.080 551 D CA -0.038 54.024 54.000 0.104 0.000 0.836 551 D CB 1.524 42.356 40.800 0.054 0.000 1.125 551 D HN 0.237 nan 8.370 nan 0.000 0.525 552 F N 2.771 122.790 119.950 0.114 0.000 2.551 552 F HA 0.425 4.952 4.527 0.000 0.000 0.316 552 F C -1.215 174.708 175.800 0.205 0.000 1.089 552 F CA -0.664 57.445 58.000 0.181 0.000 0.915 552 F CB 1.711 40.930 39.000 0.365 0.000 1.186 552 F HN 0.335 nan 8.300 nan 0.000 0.456 553 H N 3.550 122.111 119.070 -0.847 0.000 2.759 553 H HA 0.686 5.242 4.556 0.000 0.000 0.354 553 H C -0.221 174.625 175.328 -0.803 0.000 1.074 553 H CA 0.059 55.805 56.048 -0.503 0.000 1.226 553 H CB 1.788 31.393 29.762 -0.261 0.000 1.648 553 H HN 0.910 nan 8.280 nan 0.000 0.529 554 G N 2.356 111.095 108.800 -0.101 0.000 2.198 554 G HA2 0.428 4.388 3.960 0.000 0.000 0.057 554 G HA3 0.428 4.388 3.960 0.000 0.000 0.057 554 G C -1.331 173.684 174.900 0.192 0.000 0.803 554 G CA 0.052 45.184 45.100 0.054 0.000 1.140 554 G HN 1.053 nan 8.290 nan 0.000 0.405 555 A N -1.040 121.869 122.820 0.148 0.000 2.612 555 A HA 0.815 5.135 4.320 0.000 0.000 0.293 555 A C -2.055 175.433 177.584 -0.161 0.000 1.075 555 A CA -0.527 51.562 52.037 0.087 0.000 0.680 555 A CB 1.054 20.145 19.000 0.150 0.000 1.279 555 A HN 1.041 nan 8.150 nan 0.000 0.411 556 F N 0.467 120.511 119.950 0.157 0.000 2.507 556 F HA 0.602 5.129 4.527 0.000 0.000 0.325 556 F C 1.087 176.910 175.800 0.038 0.000 1.116 556 F CA 0.166 58.211 58.000 0.076 0.000 0.930 556 F CB 2.466 41.495 39.000 0.049 0.000 1.146 556 F HN 0.736 nan 8.300 nan 0.000 0.447 557 A N 1.152 124.067 122.820 0.159 0.000 2.030 557 A HA 0.085 4.405 4.320 0.000 0.000 0.215 557 A C 0.271 177.891 177.584 0.060 0.000 1.164 557 A CA 0.985 53.075 52.037 0.088 0.000 0.697 557 A CB -0.129 18.900 19.000 0.048 0.000 0.827 557 A HN 0.672 nan 8.150 nan 0.000 0.457 558 D N -1.510 118.921 120.400 0.051 0.000 2.586 558 D HA 0.210 4.850 4.640 0.000 0.000 0.254 558 D C -2.206 174.069 176.300 -0.042 0.000 1.248 558 D CA -1.263 52.729 54.000 -0.013 0.000 0.843 558 D CB 1.026 41.786 40.800 -0.066 0.000 1.332 558 D HN 0.001 nan 8.370 nan 0.000 0.523 559 P HA -0.128 nan 4.420 nan 0.000 0.229 559 P C 1.171 178.440 177.300 -0.052 0.000 1.150 559 P CA 0.489 63.548 63.100 -0.070 0.000 0.765 559 P CB 0.422 32.007 31.700 -0.192 0.000 0.783 560 S N -0.084 115.563 115.700 -0.088 0.000 2.461 560 S HA 0.042 4.513 4.470 0.000 0.000 0.228 560 S C 1.978 176.490 174.600 -0.147 0.000 1.005 560 S CA 0.643 58.789 58.200 -0.089 0.000 0.942 560 S CB -0.760 62.394 63.200 -0.077 0.000 0.776 560 S HN 0.147 nan 8.310 nan 0.000 0.514 561 A N 0.023 122.678 122.820 -0.275 0.000 2.186 561 A HA 0.040 4.360 4.320 0.000 0.000 0.219 561 A C 1.297 178.635 177.584 -0.412 0.000 1.159 561 A CA 1.019 52.824 52.037 -0.387 0.000 0.680 561 A CB -0.742 17.930 19.000 -0.546 0.000 0.787 561 A HN 0.626 nan 8.150 nan 0.000 0.467 562 F N -0.212 119.634 119.950 -0.173 0.000 2.727 562 F HA 0.099 4.626 4.527 0.000 0.000 0.302 562 F C 1.359 176.977 175.800 -0.304 0.000 1.097 562 F CA -0.165 57.699 58.000 -0.227 0.000 1.330 562 F CB 0.038 38.937 39.000 -0.170 0.000 1.084 562 F HN 0.141 nan 8.300 nan 0.000 0.578 563 D N 0.418 120.779 120.400 -0.064 0.000 2.123 563 D HA -0.210 4.430 4.640 0.000 0.000 0.196 563 D C 1.964 178.195 176.300 -0.115 0.000 0.992 563 D CA 1.381 55.321 54.000 -0.101 0.000 0.833 563 D CB -0.277 40.477 40.800 -0.077 0.000 0.954 563 D HN 0.229 nan 8.370 nan 0.000 0.455 564 D N 0.380 120.725 120.400 -0.092 0.000 2.084 564 D HA -0.072 4.568 4.640 0.000 0.000 0.194 564 D C 0.727 176.972 176.300 -0.092 0.000 0.990 564 D CA 0.390 54.347 54.000 -0.071 0.000 0.826 564 D CB 0.096 40.872 40.800 -0.041 0.000 0.971 564 D HN 0.211 nan 8.370 nan 0.000 0.453 565 I N 1.359 121.859 120.570 -0.117 0.000 2.664 565 I HA -0.044 4.126 4.170 0.000 0.000 0.284 565 I C 0.788 176.716 176.117 -0.315 0.000 1.154 565 I CA -0.020 61.182 61.300 -0.163 0.000 1.402 565 I CB 0.385 38.283 38.000 -0.170 0.000 1.395 565 I HN 0.040 nan 8.210 nan 0.000 0.545 566 R N 4.468 124.850 120.500 -0.196 0.000 3.624 566 R HA -0.186 4.154 4.340 0.000 0.000 0.315 566 R C 0.976 177.197 176.300 -0.132 0.000 1.153 566 R CA 1.445 57.440 56.100 -0.176 0.000 0.827 566 R CB -1.802 28.339 30.300 -0.266 0.000 1.406 566 R HN 0.850 nan 8.270 nan 0.000 0.479 567 Q N -0.731 119.008 119.800 -0.102 0.000 2.376 567 Q HA 0.151 4.491 4.340 0.000 0.000 0.206 567 Q C -0.286 175.680 176.000 -0.057 0.000 0.921 567 Q CA 0.502 56.261 55.803 -0.073 0.000 0.911 567 Q CB 0.485 29.187 28.738 -0.060 0.000 1.032 567 Q HN 0.344 nan 8.270 nan 0.000 0.510 568 N N -0.483 118.181 118.700 -0.060 0.000 4.180 568 N HA -0.008 4.732 4.740 0.000 0.000 0.257 568 N C -1.394 174.097 175.510 -0.031 0.000 2.147 568 N CA 0.882 53.907 53.050 -0.041 0.000 2.625 568 N CB -0.404 38.063 38.487 -0.032 0.000 0.493 568 N HN 0.632 nan 8.380 nan 0.000 0.530 569 G N 2.692 111.483 108.800 -0.015 0.000 2.897 569 G HA2 0.122 4.082 3.960 0.000 0.000 0.392 569 G HA3 0.122 4.082 3.960 0.000 0.000 0.392 569 G C -1.622 173.288 174.900 0.016 0.000 1.263 569 G CA -0.586 44.506 45.100 -0.014 0.000 1.185 569 G HN 0.643 nan 8.290 nan 0.000 0.573 570 Y N 3.774 124.074 120.300 -0.000 0.000 2.495 570 Y HA 0.379 4.929 4.550 0.000 0.000 0.362 570 Y C 1.105 177.012 175.900 0.013 0.000 0.956 570 Y CA 0.080 58.188 58.100 0.014 0.000 1.127 570 Y CB -0.262 38.216 38.460 0.030 0.000 1.173 570 Y HN 0.792 nan 8.280 nan 0.000 0.639 571 E N -0.826 119.094 120.200 -0.466 0.000 3.383 571 E HA -0.378 3.972 4.350 0.000 0.000 0.447 571 E C 0.492 176.981 176.600 -0.184 0.000 1.596 571 E CA 1.984 58.173 56.400 -0.352 0.000 1.229 571 E CB -1.154 28.238 29.700 -0.513 0.000 1.375 571 E HN 0.615 nan 8.360 nan 0.000 0.443 572 D N 1.070 121.389 120.400 -0.136 0.000 2.045 572 D HA 0.170 4.811 4.640 0.000 0.000 0.280 572 D C 0.304 176.647 176.300 0.072 0.000 1.117 572 D CA 1.683 55.681 54.000 -0.004 0.000 1.001 572 D CB 0.079 40.905 40.800 0.044 0.000 1.159 572 D HN 1.010 nan 8.370 nan 0.000 0.477 573 V N 0.075 120.061 119.914 0.121 0.000 3.973 573 V HA -0.177 3.943 4.120 0.000 0.000 0.478 573 V C -0.841 175.302 176.094 0.082 0.000 0.682 573 V CA 0.444 62.824 62.300 0.132 0.000 1.931 573 V CB -1.553 30.423 31.823 0.256 0.000 2.329 573 V HN 0.619 nan 8.190 nan 0.000 0.500 574 D N 6.410 126.834 120.400 0.040 0.000 2.508 574 D HA 0.102 4.742 4.640 0.000 0.000 0.224 574 D C 0.969 177.279 176.300 0.015 0.000 1.171 574 D CA -0.022 53.991 54.000 0.022 0.000 1.006 574 D CB 1.064 41.868 40.800 0.007 0.000 1.073 574 D HN 1.166 nan 8.370 nan 0.000 0.513 575 I N 1.348 121.944 120.570 0.043 0.000 3.322 575 I HA -0.179 3.991 4.170 0.000 0.000 0.324 575 I C 1.207 177.346 176.117 0.037 0.000 1.144 575 I CA -0.211 61.121 61.300 0.055 0.000 2.494 575 I CB -0.041 38.018 38.000 0.098 0.000 1.733 575 I HN 0.231 nan 8.210 nan 0.000 1.185 576 M N 3.994 123.592 119.600 -0.003 0.000 2.192 576 M HA -0.174 4.307 4.480 0.000 0.000 0.259 576 M C 1.135 177.442 176.300 0.011 0.000 1.071 576 M CA 1.723 57.015 55.300 -0.013 0.000 1.082 576 M CB -0.264 32.298 32.600 -0.063 0.000 1.373 576 M HN 0.580 nan 8.290 nan 0.000 0.408 577 R N -0.858 119.661 120.500 0.032 0.000 2.594 577 R HA 0.393 4.733 4.340 0.000 0.000 0.265 577 R C -2.255 174.113 176.300 0.115 0.000 1.070 577 R CA -0.540 55.593 56.100 0.055 0.000 0.909 577 R CB 1.579 31.892 30.300 0.021 0.000 1.243 577 R HN -0.004 nan 8.270 nan 0.000 0.455 578 F N 2.847 122.769 119.950 -0.045 0.000 3.395 578 F HA 0.358 4.885 4.527 0.000 0.000 0.382 578 F C -1.556 174.185 175.800 -0.099 0.000 1.264 578 F CA -0.267 57.686 58.000 -0.079 0.000 1.277 578 F CB 1.363 40.309 39.000 -0.089 0.000 1.780 578 F HN 0.524 nan 8.300 nan 0.000 0.691 579 E N 5.782 125.947 120.200 -0.059 0.000 2.212 579 E HA 0.648 4.998 4.350 0.000 0.000 0.268 579 E C -1.291 175.220 176.600 -0.149 0.000 0.902 579 E CA -0.959 55.426 56.400 -0.026 0.000 0.779 579 E CB 3.271 32.957 29.700 -0.023 0.000 1.172 579 E HN 0.584 nan 8.360 nan 0.000 0.409 580 I N 2.094 122.597 120.570 -0.112 0.000 2.569 580 I HA 0.444 4.614 4.170 0.000 0.000 0.290 580 I C -0.599 175.415 176.117 -0.171 0.000 1.088 580 I CA -0.125 61.037 61.300 -0.230 0.000 1.047 580 I CB 1.631 39.398 38.000 -0.388 0.000 1.237 580 I HN 0.737 nan 8.210 nan 0.000 0.421 581 T N 1.441 115.928 114.554 -0.111 0.000 2.633 581 T HA 0.398 4.748 4.350 0.000 0.000 0.262 581 T C 1.073 175.755 174.700 -0.030 0.000 0.920 581 T CA 0.260 62.327 62.100 -0.054 0.000 1.062 581 T CB 1.171 70.045 68.868 0.010 0.000 1.390 581 T HN 0.552 nan 8.240 nan 0.000 0.549 582 S N 1.142 116.800 115.700 -0.071 0.000 2.380 582 S HA -0.197 4.274 4.470 0.000 0.000 0.229 582 S C 1.270 175.715 174.600 -0.258 0.000 1.050 582 S CA 2.301 60.331 58.200 -0.282 0.000 1.100 582 S CB -0.812 62.051 63.200 -0.562 0.000 0.984 582 S HN 0.935 nan 8.310 nan 0.000 0.434 583 H N -0.182 119.009 119.070 0.202 0.000 3.078 583 H HA 0.527 5.083 4.556 0.000 0.000 0.263 583 H C -0.003 175.439 175.328 0.191 0.000 1.177 583 H CA -0.391 55.756 56.048 0.165 0.000 1.128 583 H CB 0.424 30.118 29.762 -0.113 0.000 1.623 583 H HN 0.300 nan 8.280 nan 0.000 0.592 584 E N 0.479 120.943 120.200 0.440 0.000 2.392 584 E HA 0.556 4.906 4.350 0.000 0.000 0.269 584 E C -1.127 175.746 176.600 0.455 0.000 0.924 584 E CA -1.176 55.472 56.400 0.414 0.000 0.784 584 E CB 3.175 32.963 29.700 0.145 0.000 1.292 584 E HN 0.140 nan 8.360 nan 0.000 0.447 585 C N 2.582 122.128 119.300 0.409 0.000 2.705 585 C HA 0.508 4.968 4.460 0.000 0.000 0.369 585 C C -1.387 173.612 174.990 0.015 0.000 1.069 585 C CA -0.486 58.580 59.018 0.080 0.000 1.260 585 C CB -0.272 27.466 27.740 -0.003 0.000 1.764 585 C HN 0.742 nan 8.230 nan 0.000 0.469 586 L N 7.077 128.218 121.223 -0.136 0.000 2.317 586 L HA 0.839 5.179 4.340 0.000 0.000 0.281 586 L C -0.973 175.739 176.870 -0.263 0.000 1.024 586 L CA -0.550 54.231 54.840 -0.098 0.000 0.810 586 L CB 1.271 43.312 42.059 -0.030 0.000 1.240 586 L HN 0.737 nan 8.230 nan 0.000 0.427 587 I N 3.820 124.283 120.570 -0.179 0.000 2.722 587 I HA 0.410 4.580 4.170 0.000 0.000 0.295 587 I C -1.111 174.960 176.117 -0.076 0.000 1.161 587 I CA -0.605 60.566 61.300 -0.216 0.000 1.032 587 I CB 2.421 40.241 38.000 -0.301 0.000 1.244 587 I HN 0.564 nan 8.210 nan 0.000 0.421 588 E N 5.950 126.104 120.200 -0.077 0.000 2.263 588 E HA 0.661 5.011 4.350 0.000 0.000 0.268 588 E C -1.396 175.123 176.600 -0.137 0.000 0.884 588 E CA -0.577 55.715 56.400 -0.181 0.000 0.766 588 E CB 3.195 32.782 29.700 -0.188 0.000 1.196 588 E HN 0.391 nan 8.360 nan 0.000 0.416 589 I N 1.144 121.605 120.570 -0.183 0.000 2.689 589 I HA 0.532 4.702 4.170 0.000 0.000 0.299 589 I C 0.295 176.324 176.117 -0.146 0.000 1.059 589 I CA -0.905 60.336 61.300 -0.098 0.000 1.055 589 I CB 2.270 40.246 38.000 -0.040 0.000 1.243 589 I HN 0.509 nan 8.210 nan 0.000 0.425 590 G N 4.758 113.507 108.800 -0.085 0.000 2.454 590 G HA2 0.825 4.785 3.960 0.000 0.000 0.329 590 G HA3 0.825 4.785 3.960 0.000 0.000 0.329 590 G C -1.198 173.685 174.900 -0.030 0.000 1.177 590 G CA -0.516 44.528 45.100 -0.093 0.000 0.951 590 G HN 0.411 nan 8.290 nan 0.000 0.485 591 L N 0.982 122.182 121.223 -0.038 0.000 2.422 591 L HA 0.315 4.655 4.340 0.000 0.000 0.264 591 L C -0.264 176.620 176.870 0.023 0.000 0.984 591 L CA -1.148 53.703 54.840 0.017 0.000 0.819 591 L CB 2.292 44.343 42.059 -0.014 0.000 1.330 591 L HN 0.548 nan 8.230 nan 0.000 0.410 592 D N 0.000 120.486 120.400 0.144 0.000 6.856 592 D HA 0.000 4.640 4.640 0.000 0.000 0.175 592 D CA 0.000 54.109 54.000 0.181 0.000 0.868 592 D CB 0.000 41.000 40.800 0.334 0.000 0.688 592 D HN 0.000 nan 8.370 nan 0.000 0.683