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 1q43_1_B DATA FIRST_RESID 445 DATA SEQUENCE SRRQYQEKYK QVEQYXSFHK LPADFRQKIH DYYEHRYQGK XFDEDSILGE DATA SEQUENCE LNGPLREEIV NFNCRKLVAS XPLFANADPN FVTAXLTKLK FEVFQPGDYI DATA SEQUENCE IREGTIGKKX YFIQHGVVSV LTXXXXEXKL SDGSYFGEIC LLTRGRRTAS DATA SEQUENCE VRADTYCRLY SLSVDNFNEV LEEYPXXRRA FETVAIDRLD RI 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 445 S HA 0.000 nan 4.470 nan 0.000 0.327 445 S C 0.000 174.468 174.600 -0.220 0.000 1.055 445 S CA 0.000 58.020 58.200 -0.300 0.000 1.107 445 S CB 0.000 62.847 63.200 -0.589 0.000 0.593 446 R N 1.612 122.043 120.500 -0.114 0.000 2.090 446 R HA 0.121 4.458 4.340 -0.004 0.000 0.228 446 R C 2.946 179.262 176.300 0.025 0.000 1.110 446 R CA 1.507 57.578 56.100 -0.047 0.000 0.973 446 R CB -0.476 29.800 30.300 -0.039 0.000 0.869 446 R HN 0.596 nan 8.270 nan 0.000 0.440 447 R N 0.842 121.339 120.500 -0.005 0.000 2.081 447 R HA -0.152 4.186 4.340 -0.004 0.000 0.235 447 R C 2.307 178.605 176.300 -0.002 0.000 1.131 447 R CA 2.029 58.132 56.100 0.005 0.000 0.960 447 R CB -1.908 28.387 30.300 -0.008 0.000 0.856 447 R HN 0.526 nan 8.270 nan 0.000 0.436 448 Q N -0.531 119.251 119.800 -0.031 0.000 2.135 448 Q HA -0.167 4.170 4.340 -0.004 0.000 0.204 448 Q C 2.094 178.072 176.000 -0.037 0.000 0.981 448 Q CA 1.874 57.647 55.803 -0.050 0.000 0.856 448 Q CB -1.067 27.618 28.738 -0.089 0.000 0.902 448 Q HN 0.918 nan 8.270 nan 0.000 0.425 449 Y N 0.728 120.953 120.300 -0.125 0.000 2.133 449 Y HA -0.089 4.458 4.550 -0.006 0.000 0.287 449 Y C 2.922 178.799 175.900 -0.038 0.000 1.134 449 Y CA 3.273 61.315 58.100 -0.098 0.000 1.133 449 Y CB -0.611 37.791 38.460 -0.098 0.000 0.987 449 Y HN 0.450 nan 8.280 nan 0.000 0.502 450 Q N 0.869 120.720 119.800 0.085 0.000 2.084 450 Q HA -0.225 4.112 4.340 -0.004 0.000 0.202 450 Q C 1.990 177.962 176.000 -0.047 0.000 0.978 450 Q CA 2.072 57.896 55.803 0.035 0.000 0.844 450 Q CB -0.968 27.828 28.738 0.096 0.000 0.898 450 Q HN 0.794 nan 8.270 nan 0.000 0.426 451 E N 0.012 120.181 120.200 -0.052 0.000 2.072 451 E HA -0.115 4.233 4.350 -0.004 0.000 0.191 451 E C 2.652 179.181 176.600 -0.119 0.000 0.985 451 E CA 1.473 57.832 56.400 -0.069 0.000 0.801 451 E CB -0.198 29.471 29.700 -0.052 0.000 0.750 451 E HN 0.671 nan 8.360 nan 0.000 0.452 452 K N 1.004 121.308 120.400 -0.159 0.000 2.026 452 K HA -0.189 4.128 4.320 -0.004 0.000 0.208 452 K C 1.798 178.218 176.600 -0.300 0.000 1.048 452 K CA 1.603 57.767 56.287 -0.205 0.000 0.929 452 K CB -1.316 31.057 32.500 -0.212 0.000 0.713 452 K HN 0.196 nan 8.250 nan 0.000 0.439 453 Y N 1.930 121.912 120.300 -0.530 0.000 2.274 453 Y HA -0.117 4.430 4.550 -0.006 0.000 0.290 453 Y C 2.869 178.576 175.900 -0.321 0.000 1.145 453 Y CA 2.669 60.409 58.100 -0.599 0.000 1.203 453 Y CB -0.502 37.515 38.460 -0.737 0.000 0.984 453 Y HN 0.361 nan 8.280 nan 0.000 0.533 454 K N 0.385 120.631 120.400 -0.257 0.000 2.057 454 K HA -0.227 4.090 4.320 -0.004 0.000 0.207 454 K C 1.896 178.355 176.600 -0.235 0.000 1.049 454 K CA 2.049 58.211 56.287 -0.209 0.000 0.931 454 K CB -0.956 31.486 32.500 -0.096 0.000 0.714 454 K HN 0.687 nan 8.250 nan 0.000 0.440 455 Q N -0.109 119.564 119.800 -0.211 0.000 2.124 455 Q HA -0.059 4.278 4.340 -0.004 0.000 0.202 455 Q C 2.292 178.192 176.000 -0.168 0.000 0.977 455 Q CA 1.404 57.116 55.803 -0.153 0.000 0.850 455 Q CB -0.249 28.414 28.738 -0.126 0.000 0.901 455 Q HN 0.388 nan 8.270 nan 0.000 0.429 456 V N 1.220 120.936 119.914 -0.330 0.000 2.407 456 V HA -0.251 3.866 4.120 -0.004 0.000 0.248 456 V C 1.894 177.818 176.094 -0.283 0.000 1.055 456 V CA 1.826 63.920 62.300 -0.343 0.000 1.049 456 V CB -0.462 30.987 31.823 -0.624 0.000 0.662 456 V HN 0.349 nan 8.190 nan 0.000 0.455 457 E N -0.223 119.698 120.200 -0.465 0.000 2.077 457 E HA -0.253 4.094 4.350 -0.004 0.000 0.193 457 E C 2.349 178.898 176.600 -0.084 0.000 0.989 457 E CA 1.331 57.551 56.400 -0.300 0.000 0.800 457 E CB -0.109 29.399 29.700 -0.320 0.000 0.746 457 E HN 0.686 nan 8.360 nan 0.000 0.452 458 Q N -0.459 119.305 119.800 -0.061 0.000 2.172 458 Q HA -0.098 4.239 4.340 -0.004 0.000 0.200 458 Q C 0.775 176.822 176.000 0.078 0.000 0.964 458 Q CA 0.523 56.327 55.803 0.002 0.000 0.855 458 Q CB -0.131 28.590 28.738 -0.027 0.000 0.918 458 Q HN 0.261 nan 8.270 nan 0.000 0.444 462 F N 3.834 123.683 119.950 -0.167 0.000 2.091 462 F HA -0.011 4.516 4.527 -0.001 0.000 0.299 462 F C 2.051 177.639 175.800 -0.353 0.000 1.103 462 F CA 2.492 60.315 58.000 -0.295 0.000 1.228 462 F CB -0.303 38.428 39.000 -0.447 0.000 0.984 462 F HN 0.417 nan 8.300 nan 0.000 0.477 463 H N 0.758 119.730 119.070 -0.165 0.000 2.547 463 H HA 0.102 4.656 4.556 -0.004 0.000 0.266 463 H C 0.462 175.707 175.328 -0.138 0.000 0.988 463 H CA 0.672 56.585 56.048 -0.225 0.000 1.147 463 H CB -0.327 29.318 29.762 -0.195 0.000 1.365 463 H HN 0.285 nan 8.280 nan 0.000 0.589 464 K N 0.557 120.940 120.400 -0.028 0.000 3.077 464 K HA -0.167 4.150 4.320 -0.004 0.000 0.264 464 K C -0.316 176.318 176.600 0.058 0.000 1.008 464 K CA 0.032 56.316 56.287 -0.005 0.000 0.740 464 K CB -1.738 30.729 32.500 -0.054 0.000 1.273 464 K HN 0.279 nan 8.250 nan 0.000 0.477 465 L N 0.680 121.981 121.223 0.129 0.000 2.456 465 L HA 0.140 4.477 4.340 -0.004 0.000 0.272 465 L C -1.507 175.469 176.870 0.177 0.000 1.189 465 L CA -1.847 53.113 54.840 0.201 0.000 0.846 465 L CB -0.122 42.168 42.059 0.384 0.000 1.111 465 L HN -0.097 nan 8.230 nan 0.000 0.475 466 P HA -0.027 nan 4.420 nan 0.000 0.267 466 P C 0.186 177.591 177.300 0.175 0.000 1.200 466 P CA 0.073 63.257 63.100 0.140 0.000 0.772 466 P CB 0.776 32.545 31.700 0.115 0.000 0.855 467 A N 2.673 125.564 122.820 0.119 0.000 1.892 467 A HA -0.250 4.068 4.320 -0.004 0.000 0.218 467 A C 2.180 179.842 177.584 0.130 0.000 1.188 467 A CA 2.616 54.717 52.037 0.107 0.000 0.631 467 A CB -2.013 17.031 19.000 0.073 0.000 0.822 467 A HN 0.606 nan 8.150 nan 0.000 0.447 468 D N -1.604 118.880 120.400 0.139 0.000 2.149 468 D HA -0.192 4.446 4.640 -0.004 0.000 0.198 468 D C 1.841 178.269 176.300 0.214 0.000 0.990 468 D CA 1.610 55.700 54.000 0.151 0.000 0.839 468 D CB -0.516 40.365 40.800 0.134 0.000 0.948 468 D HN 0.464 nan 8.370 nan 0.000 0.460 469 F N 0.957 120.955 119.950 0.081 0.000 2.206 469 F HA 0.072 4.597 4.527 -0.003 0.000 0.298 469 F C 2.525 178.406 175.800 0.135 0.000 1.090 469 F CA 0.984 59.041 58.000 0.094 0.000 1.323 469 F CB -0.067 38.980 39.000 0.078 0.000 1.028 469 F HN -0.006 nan 8.300 nan 0.000 0.492 470 R N -0.429 120.123 120.500 0.087 0.000 2.115 470 R HA -0.182 4.155 4.340 -0.004 0.000 0.230 470 R C 2.122 178.482 176.300 0.099 0.000 1.111 470 R CA 1.355 57.479 56.100 0.040 0.000 0.976 470 R CB -0.548 29.813 30.300 0.101 0.000 0.870 470 R HN 0.293 nan 8.270 nan 0.000 0.445 471 Q N 1.611 121.480 119.800 0.115 0.000 2.119 471 Q HA -0.150 4.187 4.340 -0.004 0.000 0.201 471 Q C 1.879 177.993 176.000 0.189 0.000 0.972 471 Q CA 1.695 57.593 55.803 0.160 0.000 0.847 471 Q CB 0.005 28.819 28.738 0.127 0.000 0.903 471 Q HN 0.156 nan 8.270 nan 0.000 0.433 472 K N -0.468 119.993 120.400 0.102 0.000 2.057 472 K HA -0.098 4.220 4.320 -0.004 0.000 0.206 472 K C 1.805 178.459 176.600 0.090 0.000 1.050 472 K CA 1.280 57.618 56.287 0.085 0.000 0.935 472 K CB -0.115 32.411 32.500 0.044 0.000 0.715 472 K HN 0.232 nan 8.250 nan 0.000 0.439 473 I N 1.040 121.593 120.570 -0.030 0.000 2.226 473 I HA -0.237 3.931 4.170 -0.004 0.000 0.245 473 I C 2.353 178.750 176.117 0.466 0.000 1.100 473 I CA 1.586 62.958 61.300 0.121 0.000 1.374 473 I CB -1.250 36.739 38.000 -0.019 0.000 1.057 473 I HN 0.388 nan 8.210 nan 0.000 0.413 474 H N 1.563 120.833 119.070 0.333 0.000 2.321 474 H HA -0.181 4.372 4.556 -0.005 0.000 0.300 474 H C 1.750 177.231 175.328 0.254 0.000 1.087 474 H CA 2.197 58.438 56.048 0.322 0.000 1.319 474 H CB 0.036 29.943 29.762 0.242 0.000 1.379 474 H HN 0.218 nan 8.280 nan 0.000 0.501 475 D N -0.618 119.942 120.400 0.266 0.000 2.144 475 D HA -0.186 4.451 4.640 -0.004 0.000 0.199 475 D C 1.919 178.396 176.300 0.296 0.000 0.984 475 D CA 1.193 55.343 54.000 0.250 0.000 0.834 475 D CB -0.680 40.309 40.800 0.314 0.000 0.955 475 D HN 0.506 nan 8.370 nan 0.000 0.465 476 Y N 0.451 120.864 120.300 0.187 0.000 2.145 476 Y HA -0.314 4.233 4.550 -0.005 0.000 0.286 476 Y C 2.108 178.070 175.900 0.104 0.000 1.145 476 Y CA 1.549 59.725 58.100 0.127 0.000 1.148 476 Y CB -0.666 37.798 38.460 0.006 0.000 0.981 476 Y HN -0.071 nan 8.280 nan 0.000 0.507 477 Y N 0.594 120.954 120.300 0.100 0.000 2.207 477 Y HA -0.195 4.353 4.550 -0.003 0.000 0.287 477 Y C 2.851 178.800 175.900 0.081 0.000 1.156 477 Y CA 2.529 60.709 58.100 0.134 0.000 1.182 477 Y CB -0.966 37.607 38.460 0.188 0.000 0.979 477 Y HN 0.391 nan 8.280 nan 0.000 0.521 478 E N -0.395 119.848 120.200 0.072 0.000 2.047 478 E HA -0.201 4.146 4.350 -0.004 0.000 0.191 478 E C 1.867 178.376 176.600 -0.151 0.000 0.987 478 E CA 1.754 58.107 56.400 -0.078 0.000 0.799 478 E CB -1.095 28.491 29.700 -0.190 0.000 0.752 478 E HN 0.679 nan 8.360 nan 0.000 0.449 479 H N -0.953 117.987 119.070 -0.218 0.000 2.357 479 H HA -0.023 4.531 4.556 -0.004 0.000 0.301 479 H C 2.520 177.685 175.328 -0.271 0.000 1.082 479 H CA 1.850 57.739 56.048 -0.265 0.000 1.342 479 H CB 0.271 29.833 29.762 -0.333 0.000 1.389 479 H HN 0.300 nan 8.280 nan 0.000 0.511 480 R N 0.640 120.927 120.500 -0.355 0.000 2.075 480 R HA -0.102 4.236 4.340 -0.004 0.000 0.226 480 R C 1.141 177.098 176.300 -0.572 0.000 1.114 480 R CA 1.458 57.186 56.100 -0.620 0.000 0.972 480 R CB -0.375 29.125 30.300 -1.333 0.000 0.869 480 R HN 0.242 nan 8.270 nan 0.000 0.437 481 Y N 0.184 120.456 120.300 -0.047 0.000 2.442 481 Y HA 0.328 4.879 4.550 0.000 0.000 0.250 481 Y C 0.051 175.894 175.900 -0.094 0.000 1.113 481 Y CA -0.124 57.998 58.100 0.038 0.000 1.273 481 Y CB 0.232 38.825 38.460 0.222 0.000 1.138 481 Y HN 0.054 nan 8.280 nan 0.000 0.522 482 Q N 0.232 119.982 119.800 -0.084 0.000 2.453 482 Q HA -0.262 4.075 4.340 -0.004 0.000 0.294 482 Q C 1.296 177.062 176.000 -0.390 0.000 1.295 482 Q CA 0.710 56.385 55.803 -0.213 0.000 0.853 482 Q CB -1.897 26.761 28.738 -0.134 0.000 1.193 482 Q HN 0.802 nan 8.270 nan 0.000 0.461 483 G N -2.687 105.587 108.800 -0.877 0.000 2.148 483 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.254 483 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.254 483 G C 0.093 174.448 174.900 -0.907 0.000 0.981 483 G CA 1.078 45.333 45.100 -1.409 0.000 0.670 483 G HN 0.906 nan 8.290 nan 0.000 0.528 487 D N 2.116 122.651 120.400 0.225 0.000 2.608 487 D HA 0.029 4.666 4.640 -0.004 0.000 0.224 487 D C 1.119 177.508 176.300 0.149 0.000 1.123 487 D CA 0.388 54.477 54.000 0.148 0.000 1.030 487 D CB 0.340 41.197 40.800 0.096 0.000 1.093 487 D HN 0.825 nan 8.370 nan 0.000 0.497 488 E N 1.832 122.137 120.200 0.174 0.000 2.136 488 E HA -0.324 4.023 4.350 -0.004 0.000 0.202 488 E C 1.608 178.255 176.600 0.079 0.000 1.019 488 E CA 2.250 58.719 56.400 0.115 0.000 0.819 488 E CB 0.144 29.920 29.700 0.126 0.000 0.739 488 E HN 0.595 nan 8.360 nan 0.000 0.458 489 D N -0.274 120.178 120.400 0.086 0.000 2.123 489 D HA -0.189 4.449 4.640 -0.004 0.000 0.196 489 D C 1.957 178.287 176.300 0.050 0.000 0.992 489 D CA 1.517 55.556 54.000 0.064 0.000 0.833 489 D CB -0.883 39.957 40.800 0.067 0.000 0.954 489 D HN 0.245 nan 8.370 nan 0.000 0.455 490 S N -0.823 114.910 115.700 0.056 0.000 2.345 490 S HA -0.070 4.397 4.470 -0.004 0.000 0.220 490 S C 2.210 176.832 174.600 0.036 0.000 1.031 490 S CA 1.145 59.372 58.200 0.045 0.000 0.996 490 S CB -0.436 62.794 63.200 0.051 0.000 0.882 490 S HN 0.559 nan 8.310 nan 0.000 0.445 491 I N 1.493 122.088 120.570 0.042 0.000 2.127 491 I HA -0.223 3.944 4.170 -0.004 0.000 0.241 491 I C 2.174 178.295 176.117 0.006 0.000 1.075 491 I CA 1.355 62.669 61.300 0.023 0.000 1.334 491 I CB -0.452 37.557 38.000 0.015 0.000 1.040 491 I HN 0.318 nan 8.210 nan 0.000 0.405 492 L N 0.313 121.540 121.223 0.007 0.000 2.191 492 L HA -0.106 4.232 4.340 -0.004 0.000 0.212 492 L C 2.540 179.412 176.870 0.003 0.000 1.103 492 L CA 1.258 56.098 54.840 -0.000 0.000 0.769 492 L CB -0.994 41.068 42.059 0.005 0.000 0.908 492 L HN 0.331 nan 8.230 nan 0.000 0.438 493 G N -0.445 108.362 108.800 0.012 0.000 2.511 493 G HA2 -0.135 3.823 3.960 -0.004 0.000 0.217 493 G HA3 -0.135 3.823 3.960 -0.004 0.000 0.217 493 G C 1.355 176.260 174.900 0.007 0.000 1.133 493 G CA 0.071 45.177 45.100 0.011 0.000 0.792 493 G HN 0.432 nan 8.290 nan 0.000 0.539 494 E N -0.285 119.918 120.200 0.006 0.000 2.371 494 E HA 0.151 4.499 4.350 -0.004 0.000 0.194 494 E C 0.997 177.595 176.600 -0.003 0.000 1.012 494 E CA -0.218 56.184 56.400 0.003 0.000 0.860 494 E CB 0.182 29.886 29.700 0.005 0.000 0.811 494 E HN 0.369 nan 8.360 nan 0.000 0.502 495 L N 1.144 122.363 121.223 -0.007 0.000 2.744 495 L HA 0.213 4.551 4.340 -0.004 0.000 0.218 495 L C 0.763 177.627 176.870 -0.011 0.000 1.190 495 L CA -0.595 54.237 54.840 -0.013 0.000 0.869 495 L CB 0.183 42.230 42.059 -0.020 0.000 1.652 495 L HN 0.114 nan 8.230 nan 0.000 0.519 496 N N -1.840 116.851 118.700 -0.015 0.000 2.653 496 N HA 0.295 5.033 4.740 -0.004 0.000 0.294 496 N C 0.626 176.126 175.510 -0.016 0.000 1.305 496 N CA -0.335 52.707 53.050 -0.013 0.000 0.827 496 N CB 1.581 40.060 38.487 -0.013 0.000 1.415 496 N HN 0.509 nan 8.380 nan 0.000 0.546 497 G N 0.177 108.969 108.800 -0.013 0.000 2.459 497 G HA2 -0.133 3.824 3.960 -0.004 0.000 0.217 497 G HA3 -0.133 3.824 3.960 -0.004 0.000 0.217 497 G C -0.841 174.047 174.900 -0.021 0.000 1.183 497 G CA 0.989 46.080 45.100 -0.015 0.000 0.776 497 G HN 0.482 nan 8.290 nan 0.000 0.552 498 P HA -0.097 nan 4.420 nan 0.000 0.215 498 P C 2.108 179.389 177.300 -0.031 0.000 1.157 498 P CA 0.892 63.978 63.100 -0.024 0.000 0.874 498 P CB -0.151 31.537 31.700 -0.021 0.000 0.790 499 L N -1.361 119.843 121.223 -0.032 0.000 2.046 499 L HA -0.165 4.172 4.340 -0.004 0.000 0.208 499 L C 2.708 179.553 176.870 -0.041 0.000 1.077 499 L CA 1.571 56.386 54.840 -0.041 0.000 0.747 499 L CB -0.654 41.381 42.059 -0.040 0.000 0.896 499 L HN -0.098 nan 8.230 nan 0.000 0.432 500 R N 0.115 120.594 120.500 -0.035 0.000 2.083 500 R HA -0.178 4.160 4.340 -0.004 0.000 0.237 500 R C 2.209 178.484 176.300 -0.042 0.000 1.137 500 R CA 1.639 57.718 56.100 -0.035 0.000 0.951 500 R CB -0.269 30.015 30.300 -0.027 0.000 0.851 500 R HN 0.482 nan 8.270 nan 0.000 0.434 501 E N -0.182 119.992 120.200 -0.044 0.000 2.110 501 E HA -0.198 4.150 4.350 -0.004 0.000 0.193 501 E C 2.322 178.891 176.600 -0.052 0.000 0.988 501 E CA 1.437 57.804 56.400 -0.056 0.000 0.804 501 E CB -0.045 29.625 29.700 -0.050 0.000 0.745 501 E HN 0.547 nan 8.360 nan 0.000 0.458 502 E N 1.452 121.628 120.200 -0.040 0.000 2.106 502 E HA -0.145 4.202 4.350 -0.004 0.000 0.192 502 E C 1.826 178.420 176.600 -0.009 0.000 0.984 502 E CA 1.128 57.510 56.400 -0.030 0.000 0.806 502 E CB -0.766 28.907 29.700 -0.044 0.000 0.750 502 E HN 0.244 nan 8.360 nan 0.000 0.458 503 I N -0.030 120.525 120.570 -0.025 0.000 2.202 503 I HA -0.170 3.998 4.170 -0.004 0.000 0.242 503 I C 2.686 178.813 176.117 0.018 0.000 1.091 503 I CA 1.228 62.526 61.300 -0.004 0.000 1.368 503 I CB -0.088 37.891 38.000 -0.036 0.000 1.058 503 I HN 0.294 nan 8.210 nan 0.000 0.410 504 V N 1.228 121.120 119.914 -0.036 0.000 2.427 504 V HA -0.242 3.875 4.120 -0.004 0.000 0.248 504 V C 2.190 178.213 176.094 -0.117 0.000 1.051 504 V CA 1.979 64.229 62.300 -0.084 0.000 1.048 504 V CB -0.593 31.157 31.823 -0.120 0.000 0.666 504 V HN 0.432 nan 8.190 nan 0.000 0.456 505 N N -0.439 118.207 118.700 -0.090 0.000 2.120 505 N HA -0.176 4.562 4.740 -0.004 0.000 0.188 505 N C 1.784 177.263 175.510 -0.052 0.000 1.024 505 N CA 2.019 55.005 53.050 -0.106 0.000 0.852 505 N CB -0.379 38.066 38.487 -0.070 0.000 1.003 505 N HN 0.598 nan 8.380 nan 0.000 0.424 506 F N 2.677 122.558 119.950 -0.114 0.000 2.075 506 F HA -0.086 4.438 4.527 -0.004 0.000 0.297 506 F C 2.019 177.763 175.800 -0.094 0.000 1.113 506 F CA 1.271 59.215 58.000 -0.093 0.000 1.218 506 F CB -0.403 38.549 39.000 -0.081 0.000 0.984 506 F HN -0.015 nan 8.300 nan 0.000 0.472 507 N N -0.395 118.289 118.700 -0.027 0.000 2.289 507 N HA -0.160 4.578 4.740 -0.004 0.000 0.184 507 N C 1.322 176.726 175.510 -0.176 0.000 1.016 507 N CA 1.501 54.480 53.050 -0.117 0.000 0.872 507 N CB -0.799 37.665 38.487 -0.038 0.000 0.973 507 N HN 0.297 nan 8.380 nan 0.000 0.433 508 C N -0.128 119.049 119.300 -0.205 0.000 2.778 508 C HA 0.338 4.795 4.460 -0.004 0.000 0.294 508 C C 2.400 177.267 174.990 -0.205 0.000 1.331 508 C CA -0.435 58.446 59.018 -0.229 0.000 1.741 508 C CB -1.316 26.188 27.740 -0.393 0.000 2.106 508 C HN 0.479 nan 8.230 nan 0.000 0.603 509 R N 1.512 121.873 120.500 -0.231 0.000 2.105 509 R HA -0.121 4.217 4.340 -0.004 0.000 0.239 509 R C 2.194 178.418 176.300 -0.126 0.000 1.135 509 R CA 2.354 58.337 56.100 -0.195 0.000 0.967 509 R CB -1.068 29.067 30.300 -0.276 0.000 0.861 509 R HN 0.652 nan 8.270 nan 0.000 0.442 510 K N 0.507 120.836 120.400 -0.119 0.000 1.991 510 K HA 0.191 4.508 4.320 -0.004 0.000 0.207 510 K C 2.304 178.917 176.600 0.022 0.000 1.045 510 K CA 1.401 57.659 56.287 -0.047 0.000 0.937 510 K CB -1.003 31.471 32.500 -0.044 0.000 0.720 510 K HN 0.381 nan 8.250 nan 0.000 0.438 511 L N 0.999 122.251 121.223 0.048 0.000 2.013 511 L HA -0.153 4.184 4.340 -0.004 0.000 0.212 511 L C 2.475 179.428 176.870 0.138 0.000 1.073 511 L CA 1.884 56.801 54.840 0.127 0.000 0.753 511 L CB -0.495 41.641 42.059 0.128 0.000 0.890 511 L HN 0.210 nan 8.230 nan 0.000 0.432 512 V N 0.034 119.979 119.914 0.052 0.000 2.343 512 V HA -0.309 3.808 4.120 -0.004 0.000 0.247 512 V C 2.789 178.958 176.094 0.125 0.000 1.051 512 V CA 1.737 64.100 62.300 0.105 0.000 1.036 512 V CB -1.345 30.445 31.823 -0.054 0.000 0.654 512 V HN 0.648 nan 8.190 nan 0.000 0.451 513 A N 0.341 123.196 122.820 0.059 0.000 2.019 513 A HA -0.077 4.241 4.320 -0.004 0.000 0.219 513 A C 1.768 179.395 177.584 0.072 0.000 1.164 513 A CA 1.338 53.406 52.037 0.052 0.000 0.644 513 A CB -0.459 18.552 19.000 0.017 0.000 0.805 513 A HN 0.676 nan 8.150 nan 0.000 0.449 517 L N -0.526 120.654 121.223 -0.071 0.000 1.989 517 L HA -0.078 4.259 4.340 -0.004 0.000 0.211 517 L C 1.835 178.658 176.870 -0.080 0.000 1.071 517 L CA 2.130 56.863 54.840 -0.178 0.000 0.749 517 L CB -0.632 41.199 42.059 -0.379 0.000 0.890 517 L HN -0.023 nan 8.230 nan 0.000 0.431 518 F N -0.568 119.439 119.950 0.095 0.000 2.317 518 F HA 0.241 4.766 4.527 -0.004 0.000 0.293 518 F C 2.487 178.305 175.800 0.030 0.000 1.085 518 F CA 0.528 58.562 58.000 0.057 0.000 1.390 518 F CB -1.537 37.447 39.000 -0.028 0.000 1.077 518 F HN 0.139 nan 8.300 nan 0.000 0.517 519 A N 0.583 123.523 122.820 0.201 0.000 1.917 519 A HA -0.243 4.074 4.320 -0.004 0.000 0.219 519 A C 1.676 179.309 177.584 0.081 0.000 1.182 519 A CA 2.211 54.315 52.037 0.112 0.000 0.633 519 A CB -1.138 17.909 19.000 0.078 0.000 0.819 519 A HN 0.553 nan 8.150 nan 0.000 0.448 520 N N -0.853 117.890 118.700 0.071 0.000 2.230 520 N HA 0.406 5.144 4.740 -0.004 0.000 0.202 520 N C 0.272 175.812 175.510 0.049 0.000 1.119 520 N CA 0.035 53.112 53.050 0.045 0.000 0.851 520 N CB 0.362 38.862 38.487 0.021 0.000 0.990 520 N HN 0.499 nan 8.380 nan 0.000 0.497 521 A N 0.611 123.489 122.820 0.096 0.000 2.242 521 A HA 0.175 4.492 4.320 -0.004 0.000 0.304 521 A C -0.140 177.499 177.584 0.092 0.000 1.100 521 A CA -0.492 51.607 52.037 0.105 0.000 0.860 521 A CB 0.420 19.576 19.000 0.261 0.000 1.168 521 A HN 0.101 nan 8.150 nan 0.000 0.503 522 D N -0.125 120.315 120.400 0.067 0.000 2.450 522 D HA 0.137 4.774 4.640 -0.004 0.000 0.247 522 D C -1.699 174.631 176.300 0.049 0.000 1.162 522 D CA -1.329 52.701 54.000 0.050 0.000 0.879 522 D CB 0.998 41.822 40.800 0.040 0.000 1.163 522 D HN 0.042 nan 8.370 nan 0.000 0.472 523 P HA -0.080 nan 4.420 nan 0.000 0.219 523 P C 0.600 177.872 177.300 -0.046 0.000 1.146 523 P CA 1.118 64.211 63.100 -0.011 0.000 0.808 523 P CB 0.191 31.887 31.700 -0.006 0.000 0.779 524 N N -1.809 116.887 118.700 -0.007 0.000 2.270 524 N HA -0.126 4.612 4.740 -0.004 0.000 0.181 524 N C 1.467 176.912 175.510 -0.108 0.000 1.016 524 N CA 0.322 53.384 53.050 0.020 0.000 0.870 524 N CB -0.468 38.122 38.487 0.171 0.000 0.979 524 N HN 0.095 nan 8.380 nan 0.000 0.431 525 F N 1.850 121.485 119.950 -0.525 0.000 2.146 525 F HA -0.069 4.456 4.527 -0.003 0.000 0.298 525 F C 1.915 177.513 175.800 -0.337 0.000 1.096 525 F CA 0.808 58.275 58.000 -0.889 0.000 1.275 525 F CB -0.464 37.935 39.000 -1.002 0.000 1.008 525 F HN -0.246 nan 8.300 nan 0.000 0.480 526 V N 0.226 119.876 119.914 -0.441 0.000 2.287 526 V HA -0.330 3.788 4.120 -0.004 0.000 0.248 526 V C 2.374 178.100 176.094 -0.613 0.000 1.053 526 V CA 2.463 64.394 62.300 -0.615 0.000 1.027 526 V CB -1.380 30.223 31.823 -0.367 0.000 0.646 526 V HN 0.437 nan 8.190 nan 0.000 0.447 527 T N 0.126 114.459 114.554 -0.369 0.000 2.746 527 T HA -0.011 4.336 4.350 -0.004 0.000 0.267 527 T C 1.149 175.694 174.700 -0.257 0.000 1.039 527 T CA 1.084 63.020 62.100 -0.275 0.000 1.142 527 T CB -0.331 68.449 68.868 -0.148 0.000 0.866 527 T HN 0.626 nan 8.240 nan 0.000 0.444 531 T N 0.533 114.959 114.554 -0.214 0.000 2.849 531 T HA -0.131 4.216 4.350 -0.004 0.000 0.270 531 T C 1.500 176.159 174.700 -0.069 0.000 1.066 531 T CA 1.292 63.321 62.100 -0.118 0.000 1.130 531 T CB -0.053 68.761 68.868 -0.090 0.000 0.864 531 T HN 0.068 nan 8.240 nan 0.000 0.481 532 K N 0.570 120.925 120.400 -0.075 0.000 2.400 532 K HA 0.249 4.567 4.320 -0.004 0.000 0.194 532 K C 0.709 177.318 176.600 0.015 0.000 1.033 532 K CA 0.028 56.304 56.287 -0.018 0.000 1.021 532 K CB -0.115 32.382 32.500 -0.005 0.000 0.808 532 K HN 0.388 nan 8.250 nan 0.000 0.505 533 L N 1.895 123.112 121.223 -0.010 0.000 2.439 533 L HA 0.136 4.473 4.340 -0.004 0.000 0.269 533 L C 0.591 177.585 176.870 0.207 0.000 1.179 533 L CA -0.031 54.862 54.840 0.090 0.000 0.828 533 L CB 0.192 42.241 42.059 -0.015 0.000 1.106 533 L HN -0.029 nan 8.230 nan 0.000 0.467 534 K N 3.410 123.980 120.400 0.283 0.000 2.413 534 K HA 0.395 4.713 4.320 -0.004 0.000 0.257 534 K C -1.022 175.785 176.600 0.346 0.000 0.946 534 K CA -0.645 55.808 56.287 0.276 0.000 0.823 534 K CB 1.330 33.931 32.500 0.168 0.000 1.109 534 K HN 0.384 nan 8.250 nan 0.000 0.427 535 F N 2.384 122.424 119.950 0.149 0.000 2.495 535 F HA 0.378 4.902 4.527 -0.005 0.000 0.365 535 F C 0.271 176.045 175.800 -0.044 0.000 1.090 535 F CA 0.071 58.002 58.000 -0.116 0.000 1.235 535 F CB 0.688 39.592 39.000 -0.160 0.000 1.119 535 F HN 0.695 nan 8.300 nan 0.000 0.562 536 E N 3.957 123.717 120.200 -0.733 0.000 2.331 536 E HA 0.468 4.815 4.350 -0.004 0.000 0.275 536 E C -1.588 174.607 176.600 -0.676 0.000 0.895 536 E CA -1.009 55.072 56.400 -0.532 0.000 0.753 536 E CB 2.616 32.276 29.700 -0.068 0.000 1.216 536 E HN 0.320 nan 8.360 nan 0.000 0.434 537 V N 3.115 122.694 119.914 -0.557 0.000 2.495 537 V HA 0.479 4.597 4.120 -0.004 0.000 0.298 537 V C -0.972 174.971 176.094 -0.251 0.000 1.031 537 V CA -0.594 61.528 62.300 -0.296 0.000 0.871 537 V CB 0.673 32.348 31.823 -0.247 0.000 0.988 537 V HN 0.507 nan 8.190 nan 0.000 0.432 538 F N 2.147 122.060 119.950 -0.061 0.000 2.522 538 F HA 0.592 5.117 4.527 -0.003 0.000 0.324 538 F C 0.474 176.128 175.800 -0.243 0.000 1.077 538 F CA -0.621 57.319 58.000 -0.100 0.000 0.944 538 F CB 1.781 40.709 39.000 -0.121 0.000 1.175 538 F HN 0.392 nan 8.300 nan 0.000 0.468 539 Q N 2.300 121.995 119.800 -0.175 0.000 2.205 539 Q HA 0.385 4.722 4.340 -0.004 0.000 0.249 539 Q C -2.491 173.276 176.000 -0.389 0.000 0.948 539 Q CA -2.169 53.285 55.803 -0.582 0.000 0.895 539 Q CB 1.125 29.603 28.738 -0.434 0.000 1.249 539 Q HN 0.227 nan 8.270 nan 0.000 0.458 540 P HA -0.122 nan 4.420 nan 0.000 0.260 540 P C 0.432 177.627 177.300 -0.177 0.000 1.172 540 P CA 1.514 64.463 63.100 -0.252 0.000 0.760 540 P CB 0.242 31.826 31.700 -0.194 0.000 0.773 541 G N 2.376 111.073 108.800 -0.172 0.000 2.241 541 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.244 541 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.244 541 G C 0.003 174.787 174.900 -0.194 0.000 0.998 541 G CA -0.267 44.727 45.100 -0.177 0.000 0.621 541 G HN 0.499 nan 8.290 nan 0.000 0.519 542 D N 0.326 120.654 120.400 -0.120 0.000 2.493 542 D HA 0.328 4.966 4.640 -0.004 0.000 0.240 542 D C 0.226 176.475 176.300 -0.085 0.000 1.142 542 D CA 0.252 54.243 54.000 -0.015 0.000 0.872 542 D CB 0.156 41.039 40.800 0.139 0.000 1.173 542 D HN 0.263 nan 8.370 nan 0.000 0.467 543 Y N 2.069 122.359 120.300 -0.017 0.000 2.436 543 Y HA 0.117 4.664 4.550 -0.005 0.000 0.343 543 Y C 1.385 177.241 175.900 -0.074 0.000 1.008 543 Y CA -0.131 57.931 58.100 -0.064 0.000 1.241 543 Y CB 0.419 38.859 38.460 -0.034 0.000 1.153 543 Y HN 0.367 nan 8.280 nan 0.000 0.521 544 I N 3.027 123.522 120.570 -0.124 0.000 2.494 544 I HA 0.009 4.176 4.170 -0.004 0.000 0.250 544 I C 0.206 176.247 176.117 -0.127 0.000 1.112 544 I CA 0.845 61.922 61.300 -0.372 0.000 1.438 544 I CB 0.260 37.750 38.000 -0.849 0.000 1.111 544 I HN 0.357 nan 8.210 nan 0.000 0.431 545 I N 0.463 121.010 120.570 -0.038 0.000 2.582 545 I HA 0.344 4.511 4.170 -0.004 0.000 0.292 545 I C -0.528 175.649 176.117 0.100 0.000 1.066 545 I CA -0.605 60.733 61.300 0.063 0.000 1.053 545 I CB 2.306 40.359 38.000 0.087 0.000 1.241 545 I HN -0.039 nan 8.210 nan 0.000 0.421 546 R N 3.886 124.423 120.500 0.061 0.000 2.387 546 R HA 0.306 4.644 4.340 -0.004 0.000 0.314 546 R C -0.405 175.897 176.300 0.003 0.000 0.958 546 R CA -0.750 55.351 56.100 0.002 0.000 0.846 546 R CB 1.976 32.206 30.300 -0.118 0.000 1.147 546 R HN 0.566 nan 8.270 nan 0.000 0.447 547 E N 0.990 121.195 120.200 0.009 0.000 2.442 547 E HA 0.007 4.355 4.350 -0.004 0.000 0.262 547 E C 0.701 177.295 176.600 -0.009 0.000 1.004 547 E CA 1.257 57.660 56.400 0.005 0.000 0.928 547 E CB 0.423 30.127 29.700 0.007 0.000 0.937 547 E HN 0.790 nan 8.360 nan 0.000 0.446 548 G N 2.961 111.759 108.800 -0.002 0.000 2.225 548 G HA2 -0.325 3.633 3.960 -0.004 0.000 0.254 548 G HA3 -0.325 3.633 3.960 -0.004 0.000 0.254 548 G C 0.426 175.322 174.900 -0.005 0.000 0.988 548 G CA 0.609 45.706 45.100 -0.006 0.000 0.625 548 G HN 0.832 nan 8.290 nan 0.000 0.527 549 T N -0.697 113.854 114.554 -0.004 0.000 2.849 549 T HA 0.662 5.009 4.350 -0.004 0.000 0.284 549 T C 0.733 175.440 174.700 0.010 0.000 1.004 549 T CA -0.598 61.502 62.100 -0.000 0.000 1.021 549 T CB 1.485 70.353 68.868 0.000 0.000 1.013 549 T HN 0.540 nan 8.240 nan 0.000 0.527 550 I N 1.962 122.539 120.570 0.011 0.000 2.363 550 I HA 0.306 4.474 4.170 -0.004 0.000 0.292 550 I C 1.283 177.412 176.117 0.019 0.000 1.075 550 I CA -0.418 60.890 61.300 0.013 0.000 1.333 550 I CB 0.020 38.026 38.000 0.011 0.000 1.415 550 I HN 0.877 nan 8.210 nan 0.000 0.502 551 G N 4.027 112.838 108.800 0.018 0.000 2.370 551 G HA2 0.471 4.428 3.960 -0.004 0.000 0.272 551 G HA3 0.471 4.428 3.960 -0.004 0.000 0.272 551 G C 0.370 175.266 174.900 -0.005 0.000 1.208 551 G CA -0.282 44.830 45.100 0.020 0.000 0.856 551 G HN 0.736 nan 8.290 nan 0.000 0.500 552 K N 1.377 121.770 120.400 -0.011 0.000 2.533 552 K HA 0.425 4.742 4.320 -0.004 0.000 0.202 552 K C 0.593 177.143 176.600 -0.083 0.000 1.096 552 K CA 0.195 56.462 56.287 -0.035 0.000 1.056 552 K CB 0.192 32.687 32.500 -0.008 0.000 0.890 552 K HN 0.652 nan 8.250 nan 0.000 0.552 556 F N 3.063 123.078 119.950 0.107 0.000 2.444 556 F HA 0.612 5.137 4.527 -0.004 0.000 0.342 556 F C 0.005 175.973 175.800 0.281 0.000 1.121 556 F CA -0.743 57.400 58.000 0.239 0.000 0.997 556 F CB 1.224 40.416 39.000 0.320 0.000 1.130 556 F HN 0.217 nan 8.300 nan 0.000 0.454 557 I N 3.844 124.652 120.570 0.397 0.000 2.322 557 I HA 0.082 4.250 4.170 -0.004 0.000 0.292 557 I C 1.161 177.499 176.117 0.368 0.000 1.060 557 I CA 0.113 61.619 61.300 0.344 0.000 1.309 557 I CB 1.206 39.371 38.000 0.275 0.000 1.415 557 I HN 0.779 nan 8.210 nan 0.000 0.492 558 Q N 4.907 124.946 119.800 0.398 0.000 2.061 558 Q HA -0.084 4.254 4.340 -0.004 0.000 0.195 558 Q C -0.185 176.034 176.000 0.366 0.000 0.967 558 Q CA 1.324 57.367 55.803 0.399 0.000 0.829 558 Q CB 0.471 29.487 28.738 0.463 0.000 0.900 558 Q HN 0.689 nan 8.270 nan 0.000 0.450 559 H N -1.700 117.495 119.070 0.208 0.000 3.042 559 H HA 0.516 5.069 4.556 -0.004 0.000 0.345 559 H C -0.888 174.530 175.328 0.151 0.000 1.052 559 H CA 0.549 56.693 56.048 0.160 0.000 1.311 559 H CB 1.545 31.393 29.762 0.143 0.000 1.810 559 H HN 0.448 nan 8.280 nan 0.000 0.505 560 G N 1.391 110.003 108.800 -0.312 0.000 2.369 560 G HA2 0.323 4.281 3.960 -0.004 0.000 0.307 560 G HA3 0.323 4.281 3.960 -0.004 0.000 0.307 560 G C -2.124 172.710 174.900 -0.111 0.000 1.327 560 G CA -0.289 44.671 45.100 -0.233 0.000 0.963 560 G HN 0.644 nan 8.290 nan 0.000 0.590 561 V N 0.186 120.042 119.914 -0.096 0.000 2.588 561 V HA 0.781 4.899 4.120 -0.004 0.000 0.304 561 V C 0.447 176.471 176.094 -0.117 0.000 1.042 561 V CA -0.275 61.975 62.300 -0.084 0.000 0.877 561 V CB 1.337 33.112 31.823 -0.079 0.000 0.996 561 V HN 1.749 nan 8.190 nan 0.000 0.425 562 V N 1.524 121.346 119.914 -0.153 0.000 2.864 562 V HA 0.821 4.939 4.120 -0.004 0.000 0.314 562 V C -0.173 175.763 176.094 -0.263 0.000 1.073 562 V CA -0.483 61.661 62.300 -0.260 0.000 0.956 562 V CB 2.226 33.789 31.823 -0.433 0.000 1.023 562 V HN 0.728 nan 8.190 nan 0.000 0.435 563 S N 2.396 117.925 115.700 -0.285 0.000 2.438 563 S HA 0.627 5.095 4.470 -0.004 0.000 0.316 563 S C -0.356 174.081 174.600 -0.273 0.000 1.084 563 S CA -0.475 57.583 58.200 -0.237 0.000 1.107 563 S CB 1.239 64.321 63.200 -0.198 0.000 0.981 563 S HN 0.753 nan 8.310 nan 0.000 0.466 564 V N 4.940 124.710 119.914 -0.240 0.000 2.383 564 V HA 0.465 4.582 4.120 -0.004 0.000 0.275 564 V C -0.470 175.540 176.094 -0.141 0.000 1.036 564 V CA -0.581 61.586 62.300 -0.222 0.000 0.889 564 V CB 0.999 32.699 31.823 -0.204 0.000 0.985 564 V HN 0.668 nan 8.190 nan 0.000 0.459 565 L N 5.788 126.942 121.223 -0.116 0.000 2.406 565 L HA 0.827 5.165 4.340 -0.004 0.000 0.270 565 L C 0.304 177.148 176.870 -0.043 0.000 0.982 565 L CA 0.236 55.032 54.840 -0.073 0.000 0.843 565 L CB 1.338 43.355 42.059 -0.070 0.000 1.225 565 L HN 0.832 nan 8.230 nan 0.000 0.412 574 L N 0.606 121.774 121.223 -0.093 0.000 2.408 574 L HA 0.610 4.947 4.340 -0.004 0.000 0.268 574 L C -0.044 176.817 176.870 -0.014 0.000 0.986 574 L CA -0.628 54.185 54.840 -0.045 0.000 0.820 574 L CB 2.181 44.223 42.059 -0.030 0.000 1.303 574 L HN 0.754 nan 8.230 nan 0.000 0.411 575 S N -0.137 115.575 115.700 0.021 0.000 2.971 575 S HA 0.406 4.874 4.470 -0.004 0.000 0.320 575 S C -1.433 173.222 174.600 0.092 0.000 1.111 575 S CA -0.657 57.566 58.200 0.039 0.000 0.870 575 S CB 1.228 64.439 63.200 0.019 0.000 1.331 575 S HN 0.663 nan 8.310 nan 0.000 0.635 576 D N 1.050 121.515 120.400 0.109 0.000 2.658 576 D HA 0.372 5.009 4.640 -0.004 0.000 0.230 576 D C 1.114 177.503 176.300 0.149 0.000 1.118 576 D CA 2.251 56.349 54.000 0.164 0.000 0.848 576 D CB -0.168 40.746 40.800 0.191 0.000 1.160 576 D HN 0.993 nan 8.370 nan 0.000 0.497 577 G N 1.201 110.116 108.800 0.192 0.000 2.176 577 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.253 577 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.253 577 G C 0.483 175.478 174.900 0.159 0.000 0.979 577 G CA 0.333 45.540 45.100 0.178 0.000 0.641 577 G HN 0.567 nan 8.290 nan 0.000 0.530 578 S N -0.444 115.344 115.700 0.147 0.000 2.681 578 S HA 0.853 5.321 4.470 -0.004 0.000 0.299 578 S C -0.459 174.239 174.600 0.164 0.000 1.113 578 S CA -0.097 58.138 58.200 0.058 0.000 1.013 578 S CB 1.395 64.610 63.200 0.025 0.000 1.076 578 S HN 1.060 nan 8.310 nan 0.000 0.534 579 Y N -0.318 120.020 120.300 0.063 0.000 2.581 579 Y HA 0.872 5.420 4.550 -0.004 0.000 0.345 579 Y C -1.051 174.839 175.900 -0.016 0.000 1.036 579 Y CA -2.132 55.881 58.100 -0.146 0.000 1.042 579 Y CB 0.598 38.766 38.460 -0.488 0.000 1.289 579 Y HN 0.665 nan 8.280 nan 0.000 0.471 580 F N -1.877 118.165 119.950 0.153 0.000 2.686 580 F HA 0.800 5.324 4.527 -0.004 0.000 0.311 580 F C 0.458 176.307 175.800 0.081 0.000 1.128 580 F CA -1.243 56.816 58.000 0.098 0.000 0.946 580 F CB 1.668 40.674 39.000 0.010 0.000 1.336 580 F HN 1.098 nan 8.300 nan 0.000 0.457 581 G N 0.349 109.311 108.800 0.269 0.000 2.175 581 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.244 581 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.244 581 G C 0.836 175.697 174.900 -0.065 0.000 0.982 581 G CA 0.367 45.542 45.100 0.126 0.000 0.641 581 G HN 1.109 nan 8.290 nan 0.000 0.527 582 E N 1.150 121.313 120.200 -0.062 0.000 2.204 582 E HA -0.030 4.317 4.350 -0.004 0.000 0.194 582 E C 2.468 179.006 176.600 -0.103 0.000 0.989 582 E CA 1.029 57.320 56.400 -0.182 0.000 0.824 582 E CB -0.414 29.286 29.700 -0.001 0.000 0.756 582 E HN 0.612 nan 8.360 nan 0.000 0.477 583 I N 1.119 121.690 120.570 0.002 0.000 2.118 583 I HA -0.334 3.834 4.170 -0.004 0.000 0.241 583 I C 2.553 178.663 176.117 -0.011 0.000 1.070 583 I CA 1.556 62.867 61.300 0.018 0.000 1.327 583 I CB -0.591 37.433 38.000 0.041 0.000 1.034 583 I HN 0.188 nan 8.210 nan 0.000 0.405 584 C N 0.374 119.659 119.300 -0.025 0.000 2.432 584 C HA -0.085 4.373 4.460 -0.004 0.000 0.280 584 C C 2.614 177.569 174.990 -0.059 0.000 1.353 584 C CA 0.230 59.232 59.018 -0.027 0.000 1.766 584 C CB -0.971 26.761 27.740 -0.015 0.000 1.924 584 C HN 0.431 nan 8.230 nan 0.000 0.509 585 L N 0.038 121.173 121.223 -0.147 0.000 2.201 585 L HA -0.034 4.303 4.340 -0.004 0.000 0.212 585 L C 2.224 179.066 176.870 -0.047 0.000 1.105 585 L CA 1.636 56.352 54.840 -0.207 0.000 0.775 585 L CB -0.510 41.162 42.059 -0.645 0.000 0.913 585 L HN 0.342 nan 8.230 nan 0.000 0.440 586 L N -1.951 119.261 121.223 -0.017 0.000 2.253 586 L HA -0.018 4.319 4.340 -0.004 0.000 0.205 586 L C 2.329 179.235 176.870 0.061 0.000 1.078 586 L CA 1.234 56.123 54.840 0.080 0.000 0.805 586 L CB -0.612 41.506 42.059 0.099 0.000 0.963 586 L HN 0.351 nan 8.230 nan 0.000 0.459 587 T N -3.838 110.737 114.554 0.035 0.000 3.044 587 T HA 0.046 4.394 4.350 -0.004 0.000 0.255 587 T C 1.112 175.827 174.700 0.025 0.000 1.073 587 T CA -0.183 61.936 62.100 0.032 0.000 1.125 587 T CB 0.064 68.948 68.868 0.026 0.000 0.908 587 T HN 0.208 nan 8.240 nan 0.000 0.480 588 R N 0.773 121.284 120.500 0.017 0.000 3.651 588 R HA -0.115 4.222 4.340 -0.004 0.000 0.292 588 R C 0.706 177.013 176.300 0.012 0.000 1.161 588 R CA 0.139 56.247 56.100 0.014 0.000 0.787 588 R CB -2.074 28.239 30.300 0.022 0.000 1.249 588 R HN 0.679 nan 8.270 nan 0.000 0.476 589 G N -0.156 108.651 108.800 0.011 0.000 2.940 589 G HA2 0.594 4.551 3.960 -0.004 0.000 0.164 589 G HA3 0.594 4.551 3.960 -0.004 0.000 0.164 589 G C -0.438 174.468 174.900 0.010 0.000 1.326 589 G CA -0.655 44.452 45.100 0.011 0.000 1.020 589 G HN -0.033 nan 8.290 nan 0.000 0.586 590 R N 0.170 120.677 120.500 0.011 0.000 2.598 590 R HA 0.431 4.769 4.340 -0.004 0.000 0.279 590 R C -0.128 176.180 176.300 0.015 0.000 0.984 590 R CA -0.965 55.142 56.100 0.011 0.000 0.999 590 R CB 0.833 31.137 30.300 0.007 0.000 1.114 590 R HN 0.356 nan 8.270 nan 0.000 0.493 591 R N 1.214 121.725 120.500 0.019 0.000 2.502 591 R HA -0.023 4.314 4.340 -0.004 0.000 0.292 591 R C 0.945 177.257 176.300 0.020 0.000 0.998 591 R CA 0.386 56.502 56.100 0.027 0.000 1.056 591 R CB -0.179 30.142 30.300 0.035 0.000 0.939 591 R HN 0.787 nan 8.270 nan 0.000 0.411 592 T N -1.247 113.320 114.554 0.022 0.000 3.113 592 T HA 0.319 4.667 4.350 -0.004 0.000 0.256 592 T C 0.687 175.391 174.700 0.007 0.000 1.131 592 T CA 0.458 62.566 62.100 0.014 0.000 1.074 592 T CB 0.289 69.167 68.868 0.017 0.000 0.944 592 T HN 0.642 nan 8.240 nan 0.000 0.516 593 A N 0.016 122.841 122.820 0.007 0.000 2.586 593 A HA 0.682 5.000 4.320 -0.004 0.000 0.290 593 A C -0.693 176.890 177.584 -0.002 0.000 1.086 593 A CA -0.849 51.184 52.037 -0.006 0.000 0.665 593 A CB 0.948 19.931 19.000 -0.028 0.000 1.279 593 A HN 0.154 nan 8.150 nan 0.000 0.423 594 S N -0.823 114.876 115.700 -0.003 0.000 2.654 594 S HA 0.703 5.171 4.470 -0.004 0.000 0.283 594 S C -0.718 173.834 174.600 -0.080 0.000 1.180 594 S CA -0.411 57.808 58.200 0.032 0.000 1.021 594 S CB 1.410 64.698 63.200 0.146 0.000 1.018 594 S HN 0.986 nan 8.310 nan 0.000 0.532 595 V N 3.103 122.940 119.914 -0.128 0.000 2.569 595 V HA 0.487 4.605 4.120 -0.004 0.000 0.301 595 V C -0.485 175.392 176.094 -0.362 0.000 1.044 595 V CA -0.697 61.394 62.300 -0.349 0.000 0.874 595 V CB 1.642 33.106 31.823 -0.598 0.000 1.002 595 V HN 0.759 nan 8.190 nan 0.000 0.424 596 R N 2.611 122.868 120.500 -0.405 0.000 2.670 596 R HA 0.811 5.149 4.340 -0.004 0.000 0.289 596 R C -0.179 175.906 176.300 -0.358 0.000 0.965 596 R CA -0.686 55.162 56.100 -0.420 0.000 0.899 596 R CB 2.325 32.317 30.300 -0.514 0.000 1.173 596 R HN 0.807 nan 8.270 nan 0.000 0.456 597 A N 1.509 124.146 122.820 -0.304 0.000 2.488 597 A HA -0.007 4.310 4.320 -0.004 0.000 0.249 597 A C 0.369 177.832 177.584 -0.202 0.000 1.083 597 A CA -0.098 51.800 52.037 -0.231 0.000 0.768 597 A CB 0.218 19.126 19.000 -0.153 0.000 1.017 597 A HN 0.850 nan 8.150 nan 0.000 0.496 598 D N 1.294 121.592 120.400 -0.170 0.000 2.255 598 D HA -0.025 4.612 4.640 -0.004 0.000 0.224 598 D C 1.291 177.527 176.300 -0.106 0.000 0.997 598 D CA 1.930 55.849 54.000 -0.136 0.000 0.906 598 D CB -0.006 40.724 40.800 -0.118 0.000 1.047 598 D HN 0.658 nan 8.370 nan 0.000 0.458 599 T N -2.494 112.011 114.554 -0.082 0.000 2.880 599 T HA 0.306 4.654 4.350 -0.004 0.000 0.279 599 T C 0.337 175.016 174.700 -0.034 0.000 0.990 599 T CA -0.713 61.370 62.100 -0.029 0.000 0.938 599 T CB 0.141 69.002 68.868 -0.013 0.000 1.206 599 T HN -0.018 nan 8.240 nan 0.000 0.573 600 Y N -0.565 119.708 120.300 -0.045 0.000 2.497 600 Y HA 0.361 4.908 4.550 -0.004 0.000 0.334 600 Y C 0.439 176.333 175.900 -0.010 0.000 1.199 600 Y CA -0.126 57.954 58.100 -0.034 0.000 1.425 600 Y CB 0.315 38.758 38.460 -0.028 0.000 1.291 600 Y HN 0.703 nan 8.280 nan 0.000 0.562 601 C N 5.004 124.387 119.300 0.138 0.000 2.396 601 C HA 0.484 4.942 4.460 -0.004 0.000 0.321 601 C C -0.373 174.717 174.990 0.166 0.000 1.233 601 C CA -1.304 57.791 59.018 0.128 0.000 1.440 601 C CB 0.698 28.484 27.740 0.077 0.000 2.110 601 C HN 0.728 nan 8.230 nan 0.000 0.473 602 R N 3.536 124.136 120.500 0.166 0.000 2.233 602 R HA 0.682 5.020 4.340 -0.004 0.000 0.334 602 R C -0.889 175.481 176.300 0.117 0.000 1.037 602 R CA -0.126 56.040 56.100 0.110 0.000 0.920 602 R CB 0.600 31.104 30.300 0.340 0.000 1.137 602 R HN 0.624 nan 8.270 nan 0.000 0.492 603 L N 2.147 123.353 121.223 -0.029 0.000 2.303 603 L HA 0.577 4.915 4.340 -0.004 0.000 0.266 603 L C -0.870 176.001 176.870 0.001 0.000 1.011 603 L CA -1.293 53.621 54.840 0.123 0.000 0.818 603 L CB 1.263 43.475 42.059 0.255 0.000 1.326 603 L HN 0.393 nan 8.230 nan 0.000 0.435 604 Y N 0.047 120.565 120.300 0.364 0.000 2.326 604 Y HA 0.344 4.891 4.550 -0.004 0.000 0.329 604 Y C 0.243 176.330 175.900 0.312 0.000 0.973 604 Y CA -0.695 57.612 58.100 0.345 0.000 1.162 604 Y CB 2.200 40.854 38.460 0.324 0.000 1.147 604 Y HN 0.530 nan 8.280 nan 0.000 0.456 605 S N 3.454 119.339 115.700 0.310 0.000 2.651 605 S HA 0.823 5.290 4.470 -0.004 0.000 0.291 605 S C -1.272 173.354 174.600 0.044 0.000 1.141 605 S CA -0.699 57.488 58.200 -0.022 0.000 1.027 605 S CB 1.988 65.071 63.200 -0.195 0.000 1.043 605 S HN 0.556 nan 8.310 nan 0.000 0.530 606 L N 2.143 123.315 121.223 -0.086 0.000 2.438 606 L HA 0.600 4.937 4.340 -0.004 0.000 0.270 606 L C -0.068 176.743 176.870 -0.098 0.000 0.972 606 L CA -0.144 54.700 54.840 0.008 0.000 0.831 606 L CB 2.077 44.240 42.059 0.173 0.000 1.273 606 L HN 1.026 nan 8.230 nan 0.000 0.405 607 S N 3.065 118.744 115.700 -0.034 0.000 2.603 607 S HA 0.231 4.699 4.470 -0.004 0.000 0.268 607 S C 1.147 175.749 174.600 0.003 0.000 1.317 607 S CA 0.035 58.212 58.200 -0.039 0.000 1.012 607 S CB 1.523 64.723 63.200 0.000 0.000 0.926 607 S HN 0.780 nan 8.310 nan 0.000 0.539 608 V N 1.095 121.000 119.914 -0.014 0.000 2.407 608 V HA -0.150 3.967 4.120 -0.004 0.000 0.248 608 V C 1.718 177.892 176.094 0.134 0.000 1.055 608 V CA 2.403 64.734 62.300 0.051 0.000 1.049 608 V CB -0.963 30.866 31.823 0.011 0.000 0.662 608 V HN 0.938 nan 8.190 nan 0.000 0.455 609 D N 0.217 120.662 120.400 0.075 0.000 2.117 609 D HA -0.117 4.521 4.640 -0.004 0.000 0.198 609 D C 1.996 178.338 176.300 0.071 0.000 0.982 609 D CA 1.336 55.375 54.000 0.065 0.000 0.828 609 D CB -0.392 40.432 40.800 0.041 0.000 0.967 609 D HN 0.449 nan 8.370 nan 0.000 0.464 610 N N 0.034 118.781 118.700 0.078 0.000 2.270 610 N HA -0.107 4.630 4.740 -0.004 0.000 0.181 610 N C 1.573 177.146 175.510 0.106 0.000 1.016 610 N CA 0.178 53.272 53.050 0.073 0.000 0.870 610 N CB -0.406 38.118 38.487 0.063 0.000 0.979 610 N HN 0.161 nan 8.380 nan 0.000 0.431 611 F N 2.373 122.302 119.950 -0.034 0.000 2.075 611 F HA -0.094 4.431 4.527 -0.005 0.000 0.297 611 F C 1.881 177.667 175.800 -0.023 0.000 1.113 611 F CA 1.389 59.352 58.000 -0.062 0.000 1.218 611 F CB -0.419 38.497 39.000 -0.141 0.000 0.984 611 F HN -0.018 nan 8.300 nan 0.000 0.472 612 N N 0.504 119.181 118.700 -0.040 0.000 2.244 612 N HA -0.178 4.560 4.740 -0.004 0.000 0.183 612 N C 1.918 177.377 175.510 -0.084 0.000 1.016 612 N CA 1.220 54.189 53.050 -0.134 0.000 0.866 612 N CB -0.501 37.985 38.487 -0.001 0.000 0.980 612 N HN 0.568 nan 8.380 nan 0.000 0.430 613 E N 0.812 120.998 120.200 -0.024 0.000 2.051 613 E HA -0.121 4.226 4.350 -0.004 0.000 0.192 613 E C 1.755 178.356 176.600 0.003 0.000 0.991 613 E CA 0.974 57.370 56.400 -0.006 0.000 0.799 613 E CB 0.188 29.897 29.700 0.015 0.000 0.748 613 E HN -0.009 nan 8.360 nan 0.000 0.449 614 V N 1.398 121.324 119.914 0.021 0.000 2.343 614 V HA -0.257 3.861 4.120 -0.004 0.000 0.247 614 V C 2.392 178.584 176.094 0.163 0.000 1.051 614 V CA 1.473 63.844 62.300 0.118 0.000 1.036 614 V CB -0.404 31.500 31.823 0.135 0.000 0.654 614 V HN 0.362 nan 8.190 nan 0.000 0.451 615 L N -0.373 120.852 121.223 0.002 0.000 2.456 615 L HA -0.123 4.214 4.340 -0.004 0.000 0.224 615 L C 2.372 179.223 176.870 -0.030 0.000 1.148 615 L CA 0.971 55.797 54.840 -0.023 0.000 0.825 615 L CB -0.555 41.352 42.059 -0.253 0.000 0.937 615 L HN 0.433 nan 8.230 nan 0.000 0.450 616 E N 0.160 120.337 120.200 -0.039 0.000 2.106 616 E HA -0.247 4.100 4.350 -0.004 0.000 0.192 616 E C 1.975 178.522 176.600 -0.089 0.000 0.984 616 E CA 1.079 57.447 56.400 -0.053 0.000 0.806 616 E CB 0.180 29.854 29.700 -0.044 0.000 0.750 616 E HN 0.462 nan 8.360 nan 0.000 0.458 617 E N -0.536 119.590 120.200 -0.122 0.000 2.250 617 E HA -0.070 4.277 4.350 -0.004 0.000 0.192 617 E C -0.209 176.046 176.600 -0.575 0.000 0.986 617 E CA 0.393 56.586 56.400 -0.346 0.000 0.849 617 E CB 0.387 29.834 29.700 -0.421 0.000 0.797 617 E HN 0.185 nan 8.360 nan 0.000 0.482 618 Y N 0.630 120.951 120.300 0.034 0.000 2.495 618 Y HA 0.375 4.922 4.550 -0.004 0.000 0.362 618 Y C -2.327 173.526 175.900 -0.077 0.000 0.956 618 Y CA -2.732 55.356 58.100 -0.019 0.000 1.127 618 Y CB 0.558 39.030 38.460 0.020 0.000 1.173 618 Y HN 0.066 nan 8.280 nan 0.000 0.639 623 R N 0.955 121.519 120.500 0.107 0.000 2.105 623 R HA -0.029 4.309 4.340 -0.004 0.000 0.239 623 R C 1.787 178.116 176.300 0.049 0.000 1.135 623 R CA 1.859 58.001 56.100 0.071 0.000 0.967 623 R CB -0.150 30.162 30.300 0.019 0.000 0.861 623 R HN 0.300 nan 8.270 nan 0.000 0.442 624 A N 0.366 123.162 122.820 -0.040 0.000 1.883 624 A HA -0.164 4.153 4.320 -0.004 0.000 0.217 624 A C 1.886 179.413 177.584 -0.096 0.000 1.186 624 A CA 1.394 53.335 52.037 -0.159 0.000 0.624 624 A CB -0.700 18.072 19.000 -0.380 0.000 0.822 624 A HN 0.376 nan 8.150 nan 0.000 0.444 625 F N 0.103 120.160 119.950 0.177 0.000 2.186 625 F HA -0.065 4.459 4.527 -0.004 0.000 0.299 625 F C 2.392 178.295 175.800 0.171 0.000 1.090 625 F CA 1.512 59.641 58.000 0.215 0.000 1.307 625 F CB -0.549 38.591 39.000 0.233 0.000 1.019 625 F HN 0.275 nan 8.300 nan 0.000 0.489 626 E N -0.221 120.164 120.200 0.307 0.000 2.077 626 E HA -0.160 4.187 4.350 -0.004 0.000 0.193 626 E C 2.142 178.821 176.600 0.131 0.000 0.989 626 E CA 1.805 58.322 56.400 0.194 0.000 0.800 626 E CB -0.379 29.413 29.700 0.152 0.000 0.746 626 E HN 0.289 nan 8.360 nan 0.000 0.452 627 T N 0.686 115.301 114.554 0.101 0.000 2.684 627 T HA -0.146 4.202 4.350 -0.004 0.000 0.267 627 T C 2.071 176.806 174.700 0.060 0.000 1.036 627 T CA 1.156 63.292 62.100 0.059 0.000 1.148 627 T CB -0.227 68.657 68.868 0.027 0.000 0.863 627 T HN -0.020 nan 8.240 nan 0.000 0.436 628 V N 1.570 121.536 119.914 0.088 0.000 2.307 628 V HA -0.153 3.965 4.120 -0.004 0.000 0.245 628 V C 2.874 179.020 176.094 0.087 0.000 1.045 628 V CA 1.671 64.013 62.300 0.068 0.000 1.024 628 V CB -1.202 30.680 31.823 0.099 0.000 0.651 628 V HN 0.531 nan 8.190 nan 0.000 0.449 629 A N -0.068 122.835 122.820 0.138 0.000 1.883 629 A HA -0.202 4.116 4.320 -0.004 0.000 0.217 629 A C 2.189 179.816 177.584 0.072 0.000 1.186 629 A CA 2.061 54.166 52.037 0.112 0.000 0.624 629 A CB -0.574 18.504 19.000 0.129 0.000 0.822 629 A HN 0.498 nan 8.150 nan 0.000 0.444 630 I N -0.074 120.536 120.570 0.067 0.000 2.179 630 I HA -0.261 3.907 4.170 -0.004 0.000 0.242 630 I C 1.912 178.048 176.117 0.031 0.000 1.088 630 I CA 1.627 62.955 61.300 0.046 0.000 1.357 630 I CB -0.508 37.518 38.000 0.043 0.000 1.051 630 I HN 0.280 nan 8.210 nan 0.000 0.409 631 D N 0.642 121.058 120.400 0.026 0.000 2.149 631 D HA -0.162 4.475 4.640 -0.004 0.000 0.198 631 D C 2.344 178.649 176.300 0.009 0.000 0.990 631 D CA 1.251 55.258 54.000 0.012 0.000 0.839 631 D CB -0.220 40.581 40.800 0.002 0.000 0.948 631 D HN 0.331 nan 8.370 nan 0.000 0.460 632 R N -0.005 120.504 120.500 0.015 0.000 2.090 632 R HA 0.078 4.416 4.340 -0.004 0.000 0.228 632 R C 2.574 178.882 176.300 0.013 0.000 1.110 632 R CA 0.315 56.422 56.100 0.011 0.000 0.973 632 R CB -0.224 30.088 30.300 0.020 0.000 0.869 632 R HN 0.176 nan 8.270 nan 0.000 0.440 633 L N 0.809 122.045 121.223 0.022 0.000 2.083 633 L HA -0.215 4.122 4.340 -0.004 0.000 0.209 633 L C 2.263 179.140 176.870 0.012 0.000 1.083 633 L CA 1.180 56.032 54.840 0.019 0.000 0.752 633 L CB -0.426 41.648 42.059 0.025 0.000 0.899 633 L HN 0.281 nan 8.230 nan 0.000 0.433 634 D N 0.579 120.985 120.400 0.011 0.000 2.224 634 D HA -0.143 4.494 4.640 -0.004 0.000 0.205 634 D C 1.696 177.997 176.300 0.002 0.000 0.965 634 D CA 0.712 54.716 54.000 0.006 0.000 0.852 634 D CB 0.218 41.022 40.800 0.006 0.000 0.947 634 D HN 0.295 nan 8.370 nan 0.000 0.494 635 R N 0.188 120.688 120.500 -0.000 0.000 2.346 635 R HA 0.245 4.582 4.340 -0.004 0.000 0.225 635 R C 1.115 177.411 176.300 -0.006 0.000 0.987 635 R CA 0.438 56.535 56.100 -0.006 0.000 1.106 635 R CB -0.644 29.651 30.300 -0.010 0.000 1.090 635 R HN 0.182 nan 8.270 nan 0.000 0.502 636 I N 0.000 120.568 120.570 -0.003 0.000 2.984 636 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 636 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 636 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 636 I HN 0.000 nan 8.210 nan 0.000 0.494