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 2a2n_1_A DATA FIRST_RESID 483 DATA SEQUENCE QAEGPKRVSD SAIIHTSMGD IHTKLFPVEC PKTVENFCVH SRNGYYNGHT DATA SEQUENCE FHRIIKGFMI QTGDPTGTGM GGESIWGGEF EDEFHSTLRH DRPYTLSMAN DATA SEQUENCE AGSNTNGSQF FITVVPTPWL DNKHTVFGRV TKGMEVVQRI SNVKVNPKTD DATA SEQUENCE KPYEDVSIIN ITVK 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 483 Q HA 0.000 nan 4.340 nan 0.000 0.214 483 Q C 0.000 176.001 176.000 0.002 0.000 1.003 483 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 483 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 484 A N 1.081 123.902 122.820 0.001 0.000 2.425 484 A HA 0.369 4.689 4.320 -0.001 0.000 0.242 484 A C 0.167 177.751 177.584 0.000 0.000 1.077 484 A CA 0.034 52.071 52.037 -0.000 0.000 0.781 484 A CB 0.243 19.242 19.000 -0.002 0.000 1.020 484 A HN 0.540 nan 8.150 nan 0.000 0.494 485 E N -0.401 119.798 120.200 -0.001 0.000 2.371 485 E HA 0.489 4.839 4.350 -0.001 0.000 0.257 485 E C 0.397 176.997 176.600 -0.001 0.000 1.134 485 E CA 0.766 57.166 56.400 -0.001 0.000 0.919 485 E CB 0.774 30.473 29.700 -0.001 0.000 1.025 485 E HN 1.238 nan 8.360 nan 0.000 0.438 486 G N 1.499 110.298 108.800 -0.001 0.000 2.362 486 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.656 486 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.656 486 G C -2.805 172.094 174.900 -0.002 0.000 1.376 486 G CA -1.098 44.001 45.100 -0.002 0.000 0.971 486 G HN 0.451 nan 8.290 nan 0.000 0.636 487 P HA 0.585 nan 4.420 nan 0.000 0.281 487 P C -0.593 176.704 177.300 -0.004 0.000 1.249 487 P CA -0.200 62.897 63.100 -0.004 0.000 0.810 487 P CB 1.463 33.158 31.700 -0.007 0.000 1.008 488 K N 0.664 121.062 120.400 -0.004 0.000 2.378 488 K HA 0.479 4.798 4.320 -0.001 0.000 0.244 488 K C 0.562 177.155 176.600 -0.011 0.000 1.039 488 K CA -0.837 55.447 56.287 -0.004 0.000 0.863 488 K CB 2.127 34.628 32.500 0.002 0.000 1.326 488 K HN 0.302 nan 8.250 nan 0.000 0.460 489 R N 0.285 120.776 120.500 -0.015 0.000 2.549 489 R HA 0.140 4.480 4.340 -0.001 0.000 0.344 489 R C 0.486 176.773 176.300 -0.023 0.000 0.979 489 R CA -0.045 56.036 56.100 -0.032 0.000 1.140 489 R CB 0.744 31.008 30.300 -0.060 0.000 1.377 489 R HN 0.408 nan 8.270 nan 0.000 0.541 490 V N -1.844 118.068 119.914 -0.002 0.000 3.262 490 V HA 0.684 4.803 4.120 -0.001 0.000 0.313 490 V C 0.173 176.279 176.094 0.020 0.000 1.070 490 V CA -0.600 61.710 62.300 0.016 0.000 1.049 490 V CB 1.761 33.600 31.823 0.027 0.000 1.157 490 V HN 0.050 nan 8.190 nan 0.000 0.454 491 S N -0.642 115.078 115.700 0.034 0.000 2.596 491 S HA 0.459 4.928 4.470 -0.001 0.000 0.270 491 S C -0.523 174.088 174.600 0.019 0.000 1.155 491 S CA 0.070 58.286 58.200 0.026 0.000 0.827 491 S CB 1.991 65.208 63.200 0.029 0.000 1.130 491 S HN 1.126 nan 8.310 nan 0.000 0.467 492 D N 0.829 121.231 120.400 0.003 0.000 2.363 492 D HA 0.251 4.890 4.640 -0.001 0.000 0.214 492 D C 0.325 176.590 176.300 -0.058 0.000 1.093 492 D CA 0.178 54.163 54.000 -0.025 0.000 0.837 492 D CB 0.039 40.835 40.800 -0.007 0.000 0.948 492 D HN 0.534 nan 8.370 nan 0.000 0.507 493 S N -1.565 114.117 115.700 -0.030 0.000 2.565 493 S HA 0.808 5.277 4.470 -0.001 0.000 0.269 493 S C -1.264 173.335 174.600 -0.002 0.000 1.153 493 S CA -0.526 57.650 58.200 -0.039 0.000 0.835 493 S CB 1.896 65.081 63.200 -0.025 0.000 1.122 493 S HN 0.522 nan 8.310 nan 0.000 0.462 494 A N 1.021 123.832 122.820 -0.014 0.000 2.609 494 A HA 0.840 5.159 4.320 -0.001 0.000 0.291 494 A C -1.599 175.926 177.584 -0.099 0.000 1.096 494 A CA -0.863 51.176 52.037 0.004 0.000 0.684 494 A CB 1.099 20.191 19.000 0.154 0.000 1.282 494 A HN 0.949 nan 8.150 nan 0.000 0.412 495 I N 1.336 121.791 120.570 -0.191 0.000 2.418 495 I HA 0.351 4.521 4.170 -0.001 0.000 0.287 495 I C -0.938 174.906 176.117 -0.454 0.000 1.008 495 I CA -0.276 60.753 61.300 -0.451 0.000 1.104 495 I CB 1.682 39.266 38.000 -0.694 0.000 1.264 495 I HN 0.472 nan 8.210 nan 0.000 0.438 496 I N 5.589 125.980 120.570 -0.299 0.000 2.312 496 I HA 0.169 4.338 4.170 -0.001 0.000 0.291 496 I C -0.024 175.974 176.117 -0.199 0.000 1.031 496 I CA -0.396 60.825 61.300 -0.133 0.000 1.293 496 I CB 0.173 38.229 38.000 0.093 0.000 1.403 496 I HN 0.431 nan 8.210 nan 0.000 0.484 497 H N 5.341 124.436 119.070 0.041 0.000 2.761 497 H HA 0.223 4.779 4.556 -0.000 0.000 0.284 497 H C 0.407 175.786 175.328 0.086 0.000 1.105 497 H CA -0.232 55.838 56.048 0.037 0.000 1.352 497 H CB 0.734 30.506 29.762 0.016 0.000 1.423 497 H HN 0.579 nan 8.280 nan 0.000 0.464 498 T N -0.949 113.715 114.554 0.184 0.000 2.923 498 T HA 0.133 4.482 4.350 -0.001 0.000 0.281 498 T C 1.581 176.367 174.700 0.143 0.000 0.995 498 T CA -0.386 61.834 62.100 0.200 0.000 0.985 498 T CB 1.294 70.287 68.868 0.208 0.000 1.114 498 T HN 0.419 nan 8.240 nan 0.000 0.548 499 S N 0.127 115.910 115.700 0.137 0.000 2.507 499 S HA -0.010 4.460 4.470 -0.001 0.000 0.235 499 S C 1.351 175.986 174.600 0.059 0.000 0.988 499 S CA 0.478 58.734 58.200 0.093 0.000 0.944 499 S CB -0.732 62.526 63.200 0.098 0.000 0.762 499 S HN 0.706 nan 8.310 nan 0.000 0.526 500 M N 0.928 120.553 119.600 0.042 0.000 2.412 500 M HA 0.413 4.893 4.480 -0.001 0.000 0.315 500 M C 0.686 176.994 176.300 0.014 0.000 1.092 500 M CA 0.189 55.496 55.300 0.012 0.000 0.974 500 M CB 1.373 33.958 32.600 -0.026 0.000 1.437 500 M HN 0.533 nan 8.290 nan 0.000 0.524 501 G N 0.031 108.856 108.800 0.042 0.000 2.354 501 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.582 501 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.582 501 G C -2.096 172.841 174.900 0.062 0.000 1.316 501 G CA -1.145 43.986 45.100 0.052 0.000 0.995 501 G HN 0.119 nan 8.290 nan 0.000 0.573 502 D N -0.020 120.420 120.400 0.068 0.000 2.210 502 D HA 0.618 5.257 4.640 -0.001 0.000 0.249 502 D C 0.227 176.536 176.300 0.015 0.000 1.078 502 D CA 0.113 54.121 54.000 0.013 0.000 0.875 502 D CB 1.479 42.295 40.800 0.027 0.000 1.175 502 D HN 0.480 nan 8.370 nan 0.000 0.440 503 I N 2.837 123.368 120.570 -0.064 0.000 2.354 503 I HA 0.136 4.305 4.170 -0.001 0.000 0.286 503 I C 0.110 176.175 176.117 -0.087 0.000 1.007 503 I CA -0.647 60.644 61.300 -0.016 0.000 1.167 503 I CB 0.954 38.960 38.000 0.011 0.000 1.320 503 I HN 0.157 nan 8.210 nan 0.000 0.458 504 H N 4.998 124.009 119.070 -0.097 0.000 2.668 504 H HA 0.307 4.863 4.556 -0.001 0.000 0.303 504 H C -0.109 175.149 175.328 -0.118 0.000 1.074 504 H CA -0.317 55.670 56.048 -0.101 0.000 1.406 504 H CB 1.270 30.983 29.762 -0.083 0.000 1.442 504 H HN 0.508 nan 8.280 nan 0.000 0.482 505 T N 0.878 115.395 114.554 -0.061 0.000 2.812 505 T HA 0.259 4.608 4.350 -0.001 0.000 0.282 505 T C -0.066 174.517 174.700 -0.196 0.000 0.990 505 T CA -1.246 60.755 62.100 -0.166 0.000 0.960 505 T CB 2.236 70.941 68.868 -0.272 0.000 0.948 505 T HN 0.515 nan 8.240 nan 0.000 0.438 506 K N 3.959 124.209 120.400 -0.250 0.000 2.298 506 K HA 0.525 4.844 4.320 -0.001 0.000 0.280 506 K C -0.877 175.369 176.600 -0.590 0.000 1.032 506 K CA -0.695 55.404 56.287 -0.313 0.000 0.958 506 K CB 0.453 32.807 32.500 -0.243 0.000 0.978 506 K HN 0.657 nan 8.250 nan 0.000 0.472 507 L N 3.410 124.329 121.223 -0.507 0.000 2.322 507 L HA 0.467 4.806 4.340 -0.001 0.000 0.269 507 L C -0.677 175.880 176.870 -0.522 0.000 1.012 507 L CA -1.114 53.381 54.840 -0.575 0.000 0.815 507 L CB 1.182 43.111 42.059 -0.216 0.000 1.295 507 L HN 0.618 nan 8.230 nan 0.000 0.438 508 F N 1.578 121.524 119.950 -0.005 0.000 2.438 508 F HA 0.313 4.840 4.527 -0.000 0.000 0.315 508 F C -1.624 174.178 175.800 0.003 0.000 1.258 508 F CA -2.255 55.736 58.000 -0.015 0.000 1.180 508 F CB -0.092 38.887 39.000 -0.034 0.000 1.412 508 F HN 0.249 nan 8.300 nan 0.000 0.544 509 P HA -0.073 nan 4.420 nan 0.000 0.225 509 P C 1.597 178.935 177.300 0.063 0.000 1.156 509 P CA 0.855 64.009 63.100 0.090 0.000 0.787 509 P CB 0.643 32.378 31.700 0.059 0.000 0.802 510 V N 0.971 120.917 119.914 0.054 0.000 2.270 510 V HA -0.212 3.908 4.120 -0.001 0.000 0.245 510 V C 2.474 178.548 176.094 -0.032 0.000 1.043 510 V CA 2.145 64.450 62.300 0.009 0.000 1.014 510 V CB -1.383 30.439 31.823 -0.002 0.000 0.645 510 V HN 0.083 nan 8.190 nan 0.000 0.447 511 E N -0.603 119.546 120.200 -0.086 0.000 2.106 511 E HA -0.094 4.255 4.350 -0.001 0.000 0.192 511 E C 1.027 177.603 176.600 -0.039 0.000 0.984 511 E CA 1.193 57.462 56.400 -0.218 0.000 0.806 511 E CB -0.168 29.271 29.700 -0.435 0.000 0.750 511 E HN 0.596 nan 8.360 nan 0.000 0.458 512 C N 1.818 121.151 119.300 0.056 0.000 3.273 512 C HA 0.297 4.757 4.460 -0.001 0.000 0.227 512 C C -1.644 173.400 174.990 0.090 0.000 1.409 512 C CA -1.347 57.732 59.018 0.101 0.000 1.516 512 C CB 0.300 28.147 27.740 0.178 0.000 1.853 512 C HN 0.320 nan 8.230 nan 0.000 0.472 513 P HA -0.151 nan 4.420 nan 0.000 0.216 513 P C 1.481 178.814 177.300 0.055 0.000 1.153 513 P CA 1.649 64.778 63.100 0.049 0.000 0.848 513 P CB 0.261 31.978 31.700 0.028 0.000 0.787 514 K N -0.401 120.031 120.400 0.054 0.000 2.057 514 K HA -0.026 4.293 4.320 -0.001 0.000 0.206 514 K C 2.193 178.830 176.600 0.062 0.000 1.050 514 K CA 1.420 57.739 56.287 0.053 0.000 0.935 514 K CB -1.588 30.885 32.500 -0.046 0.000 0.715 514 K HN 0.177 nan 8.250 nan 0.000 0.439 515 T N 1.587 116.226 114.554 0.141 0.000 2.777 515 T HA -0.068 4.282 4.350 -0.001 0.000 0.266 515 T C 2.157 176.776 174.700 -0.134 0.000 1.040 515 T CA 1.193 63.344 62.100 0.084 0.000 1.141 515 T CB -0.198 68.679 68.868 0.016 0.000 0.868 515 T HN -0.095 nan 8.240 nan 0.000 0.444 516 V N 1.406 121.305 119.914 -0.025 0.000 2.427 516 V HA -0.131 3.989 4.120 -0.001 0.000 0.248 516 V C 2.522 178.643 176.094 0.045 0.000 1.051 516 V CA 1.632 63.958 62.300 0.043 0.000 1.048 516 V CB -0.565 31.316 31.823 0.096 0.000 0.666 516 V HN 0.534 nan 8.190 nan 0.000 0.456 517 E N 0.643 120.844 120.200 0.002 0.000 2.051 517 E HA -0.284 4.066 4.350 -0.001 0.000 0.192 517 E C 2.236 178.707 176.600 -0.215 0.000 0.991 517 E CA 1.598 57.962 56.400 -0.059 0.000 0.799 517 E CB -0.279 29.423 29.700 0.004 0.000 0.748 517 E HN 0.686 nan 8.360 nan 0.000 0.449 518 N N -0.365 118.151 118.700 -0.307 0.000 2.061 518 N HA -0.219 4.520 4.740 -0.001 0.000 0.193 518 N C 1.998 177.364 175.510 -0.241 0.000 1.030 518 N CA 1.471 54.197 53.050 -0.540 0.000 0.856 518 N CB -0.263 37.939 38.487 -0.474 0.000 1.023 518 N HN 0.186 nan 8.380 nan 0.000 0.424 519 F N 1.664 121.512 119.950 -0.170 0.000 2.113 519 F HA -0.119 4.408 4.527 -0.000 0.000 0.297 519 F C 2.633 178.460 175.800 0.044 0.000 1.103 519 F CA 1.215 59.222 58.000 0.011 0.000 1.248 519 F CB -0.654 38.288 39.000 -0.097 0.000 0.999 519 F HN 0.128 nan 8.300 nan 0.000 0.475 520 C N -0.398 118.929 119.300 0.044 0.000 2.446 520 C HA -0.110 4.350 4.460 -0.001 0.000 0.277 520 C C 2.847 177.748 174.990 -0.148 0.000 1.275 520 C CA 1.097 60.087 59.018 -0.047 0.000 1.727 520 C CB -1.035 26.722 27.740 0.029 0.000 2.010 520 C HN 0.414 nan 8.230 nan 0.000 0.486 521 V N -0.112 119.674 119.914 -0.213 0.000 2.358 521 V HA -0.195 3.924 4.120 -0.001 0.000 0.246 521 V C 2.484 178.418 176.094 -0.267 0.000 1.047 521 V CA 1.906 64.043 62.300 -0.272 0.000 1.035 521 V CB -0.877 30.704 31.823 -0.403 0.000 0.658 521 V HN 0.553 nan 8.190 nan 0.000 0.452 522 H N 0.246 119.097 119.070 -0.366 0.000 2.352 522 H HA -0.118 4.437 4.556 -0.001 0.000 0.299 522 H C 2.650 177.804 175.328 -0.290 0.000 1.097 522 H CA 1.847 57.624 56.048 -0.452 0.000 1.311 522 H CB -0.439 28.909 29.762 -0.690 0.000 1.377 522 H HN 0.367 nan 8.280 nan 0.000 0.504 523 S N 0.323 115.961 115.700 -0.104 0.000 2.348 523 S HA -0.123 4.347 4.470 -0.001 0.000 0.221 523 S C 2.212 176.772 174.600 -0.066 0.000 1.033 523 S CA 1.031 59.175 58.200 -0.094 0.000 1.010 523 S CB 0.022 63.036 63.200 -0.311 0.000 0.891 523 S HN 0.441 nan 8.310 nan 0.000 0.442 524 R N 1.256 121.705 120.500 -0.084 0.000 2.120 524 R HA 0.044 4.384 4.340 -0.001 0.000 0.234 524 R C 1.523 177.792 176.300 -0.051 0.000 1.123 524 R CA 1.133 57.198 56.100 -0.059 0.000 0.975 524 R CB -0.404 29.856 30.300 -0.066 0.000 0.866 524 R HN 0.302 nan 8.270 nan 0.000 0.446 525 N N -0.141 118.522 118.700 -0.062 0.000 2.512 525 N HA -0.049 4.690 4.740 -0.001 0.000 0.183 525 N C 1.002 176.499 175.510 -0.022 0.000 1.073 525 N CA 1.211 54.235 53.050 -0.044 0.000 0.911 525 N CB 0.236 38.694 38.487 -0.048 0.000 0.964 525 N HN 0.460 nan 8.380 nan 0.000 0.447 526 G N -0.094 108.690 108.800 -0.026 0.000 2.143 526 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.248 526 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.248 526 G C 0.665 175.522 174.900 -0.072 0.000 0.991 526 G CA 0.478 45.558 45.100 -0.033 0.000 0.689 526 G HN 0.494 nan 8.290 nan 0.000 0.522 527 Y N 0.011 120.147 120.300 -0.273 0.000 2.274 527 Y HA 0.017 4.567 4.550 -0.000 0.000 0.290 527 Y C 2.271 177.751 175.900 -0.700 0.000 1.145 527 Y CA 2.263 60.091 58.100 -0.452 0.000 1.203 527 Y CB 0.016 38.085 38.460 -0.651 0.000 0.984 527 Y HN 0.367 nan 8.280 nan 0.000 0.533 528 Y N -0.221 119.853 120.300 -0.375 0.000 2.466 528 Y HA 0.113 4.663 4.550 -0.001 0.000 0.272 528 Y C 0.246 175.802 175.900 -0.574 0.000 1.169 528 Y CA -0.475 57.151 58.100 -0.790 0.000 1.285 528 Y CB -0.671 37.622 38.460 -0.279 0.000 1.078 528 Y HN -0.026 nan 8.280 nan 0.000 0.523 529 N N 0.720 119.302 118.700 -0.197 0.000 2.440 529 N HA 0.244 4.984 4.740 -0.001 0.000 0.265 529 N C 1.284 176.780 175.510 -0.022 0.000 1.239 529 N CA 1.259 54.273 53.050 -0.060 0.000 0.909 529 N CB 0.565 39.028 38.487 -0.039 0.000 1.066 529 N HN 0.461 nan 8.380 nan 0.000 0.474 530 G N 0.974 109.802 108.800 0.047 0.000 2.179 530 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.260 530 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.260 530 G C -0.023 174.971 174.900 0.156 0.000 0.977 530 G CA -0.114 45.038 45.100 0.086 0.000 0.641 530 G HN 0.779 nan 8.290 nan 0.000 0.533 531 H N 1.766 120.824 119.070 -0.021 0.000 2.972 531 H HA 0.320 4.876 4.556 -0.001 0.000 0.343 531 H C 1.303 176.591 175.328 -0.066 0.000 1.054 531 H CA 0.773 56.788 56.048 -0.054 0.000 1.412 531 H CB 0.605 30.344 29.762 -0.039 0.000 1.385 531 H HN 0.456 nan 8.280 nan 0.000 0.600 532 T N 0.160 114.727 114.554 0.023 0.000 2.918 532 T HA 0.254 4.604 4.350 -0.001 0.000 0.283 532 T C -0.076 174.595 174.700 -0.049 0.000 1.001 532 T CA -0.855 61.276 62.100 0.050 0.000 1.041 532 T CB 0.649 69.562 68.868 0.075 0.000 1.028 532 T HN 0.280 nan 8.240 nan 0.000 0.511 533 F N 2.998 122.964 119.950 0.026 0.000 2.462 533 F HA 0.211 4.737 4.527 -0.001 0.000 0.354 533 F C 2.002 177.757 175.800 -0.074 0.000 1.192 533 F CA -0.574 57.397 58.000 -0.049 0.000 1.173 533 F CB 0.181 39.145 39.000 -0.060 0.000 1.402 533 F HN 0.782 nan 8.300 nan 0.000 0.595 534 H N 1.892 120.977 119.070 0.024 0.000 2.548 534 H HA 0.165 4.720 4.556 -0.001 0.000 0.268 534 H C 0.376 175.707 175.328 0.005 0.000 0.975 534 H CA 0.099 56.147 56.048 0.000 0.000 1.195 534 H CB 0.359 30.094 29.762 -0.045 0.000 1.397 534 H HN 0.468 nan 8.280 nan 0.000 0.572 535 R N 0.832 121.048 120.500 -0.473 0.000 2.502 535 R HA 0.514 4.854 4.340 -0.001 0.000 0.298 535 R C -1.830 174.367 176.300 -0.171 0.000 1.018 535 R CA -0.459 55.471 56.100 -0.284 0.000 0.899 535 R CB 1.285 31.370 30.300 -0.358 0.000 1.181 535 R HN 0.125 nan 8.270 nan 0.000 0.444 536 I N 6.444 126.962 120.570 -0.087 0.000 2.478 536 I HA 0.388 4.557 4.170 -0.001 0.000 0.287 536 I C -0.664 175.440 176.117 -0.023 0.000 1.042 536 I CA -0.739 60.529 61.300 -0.054 0.000 1.067 536 I CB 2.214 40.188 38.000 -0.043 0.000 1.233 536 I HN 0.537 nan 8.210 nan 0.000 0.431 537 I N 6.401 126.975 120.570 0.006 0.000 2.420 537 I HA 0.266 4.435 4.170 -0.001 0.000 0.282 537 I C 0.155 176.337 176.117 0.108 0.000 1.019 537 I CA -0.749 60.604 61.300 0.088 0.000 1.130 537 I CB 1.587 39.724 38.000 0.229 0.000 1.262 537 I HN 0.502 nan 8.210 nan 0.000 0.454 538 K N 4.744 125.187 120.400 0.072 0.000 2.511 538 K HA 0.061 4.380 4.320 -0.001 0.000 0.280 538 K C 1.184 177.846 176.600 0.105 0.000 1.008 538 K CA 1.338 57.666 56.287 0.068 0.000 1.050 538 K CB 0.321 32.849 32.500 0.045 0.000 0.889 538 K HN 0.942 nan 8.250 nan 0.000 0.484 539 G N 3.436 112.298 108.800 0.103 0.000 2.155 539 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.257 539 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.257 539 G C 0.008 175.043 174.900 0.226 0.000 0.983 539 G CA 0.476 45.649 45.100 0.122 0.000 0.676 539 G HN 0.658 nan 8.290 nan 0.000 0.528 540 F N -0.098 119.868 119.950 0.026 0.000 1.965 540 F HA 0.703 5.230 4.527 -0.000 0.000 0.237 540 F C 0.387 176.193 175.800 0.010 0.000 1.132 540 F CA 1.434 59.457 58.000 0.038 0.000 1.272 540 F CB 0.217 39.244 39.000 0.044 0.000 1.657 540 F HN 0.570 nan 8.300 nan 0.000 0.525 541 M N 1.281 120.753 119.600 -0.214 0.000 2.853 541 M HA 0.443 4.923 4.480 -0.001 0.000 0.273 541 M C -1.899 174.300 176.300 -0.168 0.000 1.128 541 M CA -0.914 54.205 55.300 -0.302 0.000 0.814 541 M CB 1.896 34.088 32.600 -0.680 0.000 1.667 541 M HN 0.219 nan 8.290 nan 0.000 0.519 542 I N -0.917 119.631 120.570 -0.037 0.000 2.509 542 I HA 0.829 4.998 4.170 -0.001 0.000 0.293 542 I C -1.361 174.835 176.117 0.132 0.000 1.020 542 I CA -0.530 60.790 61.300 0.033 0.000 1.088 542 I CB 2.084 40.085 38.000 0.001 0.000 1.267 542 I HN 0.978 nan 8.210 nan 0.000 0.430 543 Q N 3.866 123.700 119.800 0.057 0.000 2.375 543 Q HA 0.658 4.998 4.340 -0.001 0.000 0.271 543 Q C -1.184 174.655 176.000 -0.268 0.000 1.074 543 Q CA -0.417 55.333 55.803 -0.087 0.000 0.808 543 Q CB 2.686 31.291 28.738 -0.220 0.000 1.327 543 Q HN 0.940 nan 8.270 nan 0.000 0.441 544 T N 0.165 114.474 114.554 -0.408 0.000 2.648 544 T HA 0.631 4.980 4.350 -0.001 0.000 0.304 544 T C -0.245 174.240 174.700 -0.358 0.000 1.312 544 T CA 0.582 62.376 62.100 -0.510 0.000 1.023 544 T CB 1.122 69.260 68.868 -1.217 0.000 1.612 544 T HN 1.050 nan 8.240 nan 0.000 0.487 545 G N 1.579 110.309 108.800 -0.118 0.000 2.159 545 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.227 545 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.227 545 G C -0.413 174.707 174.900 0.367 0.000 0.986 545 G CA 0.347 45.686 45.100 0.397 0.000 0.651 545 G HN 0.835 nan 8.290 nan 0.000 0.523 546 D N 0.364 120.726 120.400 -0.063 0.000 2.373 546 D HA 0.542 5.182 4.640 -0.001 0.000 0.227 546 D C -0.722 175.182 176.300 -0.660 0.000 1.091 546 D CA -2.267 51.573 54.000 -0.267 0.000 0.840 546 D CB 1.663 42.247 40.800 -0.361 0.000 1.060 546 D HN 0.053 nan 8.370 nan 0.000 0.502 547 P HA -0.112 nan 4.420 nan 0.000 0.219 547 P C 1.214 178.286 177.300 -0.380 0.000 1.146 547 P CA 1.337 64.042 63.100 -0.657 0.000 0.808 547 P CB 0.121 31.608 31.700 -0.356 0.000 0.779 548 T N -5.181 109.204 114.554 -0.281 0.000 3.067 548 T HA 0.193 4.542 4.350 -0.001 0.000 0.261 548 T C 1.653 176.224 174.700 -0.214 0.000 1.110 548 T CA 0.738 62.719 62.100 -0.198 0.000 1.113 548 T CB -1.171 67.610 68.868 -0.144 0.000 0.917 548 T HN 0.223 nan 8.240 nan 0.000 0.499 549 G N 1.124 109.738 108.800 -0.309 0.000 2.155 549 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.257 549 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.257 549 G C 0.915 175.624 174.900 -0.319 0.000 0.983 549 G CA 1.203 46.131 45.100 -0.288 0.000 0.676 549 G HN 1.068 nan 8.290 nan 0.000 0.528 550 T N -3.747 110.598 114.554 -0.349 0.000 3.014 550 T HA 0.466 4.815 4.350 -0.001 0.000 0.250 550 T C 2.362 176.925 174.700 -0.229 0.000 1.060 550 T CA 1.642 63.617 62.100 -0.208 0.000 1.040 550 T CB 0.596 69.394 68.868 -0.117 0.000 0.971 550 T HN 2.104 nan 8.240 nan 0.000 0.497 551 G N 1.590 110.105 108.800 -0.475 0.000 2.217 551 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.246 551 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.246 551 G C 0.855 175.724 174.900 -0.052 0.000 0.990 551 G CA 0.400 45.405 45.100 -0.159 0.000 0.627 551 G HN 0.432 nan 8.290 nan 0.000 0.522 552 M N 0.927 120.481 119.600 -0.077 0.000 2.371 552 M HA 0.335 4.814 4.480 -0.001 0.000 0.246 552 M C 1.307 177.600 176.300 -0.011 0.000 1.103 552 M CA 1.022 56.309 55.300 -0.021 0.000 1.010 552 M CB 0.253 32.841 32.600 -0.021 0.000 1.457 552 M HN 0.417 nan 8.290 nan 0.000 0.486 553 G N -0.581 108.195 108.800 -0.040 0.000 3.013 553 G HA2 0.670 4.630 3.960 -0.001 0.000 0.278 553 G HA3 0.670 4.630 3.960 -0.001 0.000 0.278 553 G C -0.319 174.605 174.900 0.041 0.000 1.353 553 G CA -0.164 44.927 45.100 -0.016 0.000 1.043 553 G HN 0.417 nan 8.290 nan 0.000 0.523 554 G N -1.077 107.773 108.800 0.084 0.000 2.705 554 G HA2 0.407 4.367 3.960 -0.001 0.000 0.686 554 G HA3 0.407 4.367 3.960 -0.001 0.000 0.686 554 G C -0.425 174.605 174.900 0.217 0.000 1.285 554 G CA 0.323 45.551 45.100 0.213 0.000 0.800 554 G HN 1.484 nan 8.290 nan 0.000 0.611 555 E N -0.970 119.380 120.200 0.249 0.000 2.445 555 E HA 0.754 5.104 4.350 -0.001 0.000 0.279 555 E C 0.335 177.071 176.600 0.226 0.000 1.018 555 E CA -0.498 56.030 56.400 0.213 0.000 0.816 555 E CB 1.014 30.813 29.700 0.166 0.000 1.356 555 E HN 1.501 nan 8.360 nan 0.000 0.462 556 S N 0.226 116.077 115.700 0.253 0.000 2.608 556 S HA 0.107 4.576 4.470 -0.001 0.000 0.261 556 S C 1.561 176.002 174.600 -0.265 0.000 1.314 556 S CA -0.214 58.073 58.200 0.145 0.000 0.992 556 S CB 0.107 63.559 63.200 0.420 0.000 0.935 556 S HN 0.774 nan 8.310 nan 0.000 0.564 557 I N -2.505 117.528 120.570 -0.895 0.000 2.850 557 I HA 0.025 4.195 4.170 -0.001 0.000 0.266 557 I C 1.027 176.665 176.117 -0.799 0.000 1.257 557 I CA 0.646 61.303 61.300 -1.071 0.000 1.465 557 I CB -0.419 36.732 38.000 -1.416 0.000 1.091 557 I HN 0.550 nan 8.210 nan 0.000 0.467 558 W N 1.982 123.161 121.300 -0.201 0.000 3.197 558 W HA 0.395 5.055 4.660 0.000 0.000 0.274 558 W C 1.642 178.130 176.519 -0.052 0.000 1.297 558 W CA 0.626 57.900 57.345 -0.118 0.000 1.662 558 W CB -0.151 29.241 29.460 -0.113 0.000 1.106 558 W HN 0.498 nan 8.180 nan 0.000 0.663 559 G N 0.274 109.135 108.800 0.102 0.000 2.159 559 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.227 559 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.227 559 G C 0.350 175.327 174.900 0.128 0.000 0.986 559 G CA 0.019 45.175 45.100 0.094 0.000 0.651 559 G HN 0.521 nan 8.290 nan 0.000 0.523 560 G N -0.806 108.104 108.800 0.183 0.000 2.899 560 G HA2 0.591 4.550 3.960 -0.001 0.000 0.137 560 G HA3 0.591 4.550 3.960 -0.001 0.000 0.137 560 G C -0.955 174.093 174.900 0.246 0.000 1.198 560 G CA 0.181 45.387 45.100 0.176 0.000 1.126 560 G HN 0.423 nan 8.290 nan 0.000 0.589 561 E N -0.475 119.855 120.200 0.217 0.000 2.222 561 E HA 0.629 4.979 4.350 -0.001 0.000 0.267 561 E C -1.204 175.568 176.600 0.287 0.000 0.963 561 E CA -0.664 55.867 56.400 0.218 0.000 0.837 561 E CB 2.236 31.994 29.700 0.095 0.000 1.183 561 E HN 0.482 nan 8.360 nan 0.000 0.403 562 F N -1.783 118.215 119.950 0.081 0.000 2.664 562 F HA 0.443 4.969 4.527 -0.001 0.000 0.317 562 F C -0.269 175.512 175.800 -0.032 0.000 1.108 562 F CA -1.329 56.672 58.000 0.001 0.000 0.957 562 F CB 0.856 39.855 39.000 -0.002 0.000 1.365 562 F HN 0.275 nan 8.300 nan 0.000 0.475 563 E N 1.716 121.924 120.200 0.012 0.000 2.413 563 E HA -0.015 4.335 4.350 -0.001 0.000 0.263 563 E C -0.736 175.723 176.600 -0.236 0.000 1.015 563 E CA -0.360 55.971 56.400 -0.115 0.000 0.916 563 E CB 0.475 30.138 29.700 -0.062 0.000 0.947 563 E HN 0.601 nan 8.360 nan 0.000 0.440 564 D N 3.585 123.777 120.400 -0.345 0.000 2.449 564 D HA -0.010 4.630 4.640 -0.001 0.000 0.236 564 D C -0.417 175.597 176.300 -0.477 0.000 1.149 564 D CA 0.845 54.510 54.000 -0.560 0.000 0.878 564 D CB 0.565 40.718 40.800 -1.077 0.000 1.198 564 D HN 0.429 nan 8.370 nan 0.000 0.446 565 E N 1.297 121.266 120.200 -0.386 0.000 3.303 565 E HA 0.145 4.494 4.350 -0.001 0.000 0.215 565 E C -0.598 176.004 176.600 0.003 0.000 1.181 565 E CA -0.536 55.784 56.400 -0.133 0.000 0.998 565 E CB 0.343 30.058 29.700 0.026 0.000 1.312 565 E HN 0.190 nan 8.360 nan 0.000 0.412 566 F N 1.166 121.179 119.950 0.105 0.000 2.410 566 F HA 0.296 4.822 4.527 -0.001 0.000 0.334 566 F C 0.822 176.710 175.800 0.147 0.000 1.134 566 F CA -0.198 57.868 58.000 0.111 0.000 1.227 566 F CB 0.512 39.557 39.000 0.075 0.000 1.194 566 F HN 0.279 nan 8.300 nan 0.000 0.571 567 H N 0.169 119.369 119.070 0.217 0.000 2.947 567 H HA 0.147 4.703 4.556 -0.001 0.000 0.354 567 H C 0.447 175.799 175.328 0.040 0.000 1.085 567 H CA -0.037 56.065 56.048 0.090 0.000 1.253 567 H CB 2.320 32.104 29.762 0.036 0.000 1.757 567 H HN 0.619 nan 8.280 nan 0.000 0.523 568 S N 1.733 117.323 115.700 -0.183 0.000 2.419 568 S HA -0.182 4.287 4.470 -0.001 0.000 0.233 568 S C 1.663 176.243 174.600 -0.032 0.000 1.016 568 S CA 1.646 59.788 58.200 -0.096 0.000 0.974 568 S CB -0.480 62.639 63.200 -0.135 0.000 0.786 568 S HN 0.716 nan 8.310 nan 0.000 0.492 569 T N -0.353 114.229 114.554 0.046 0.000 3.088 569 T HA 0.330 4.679 4.350 -0.001 0.000 0.259 569 T C 0.464 175.146 174.700 -0.030 0.000 1.122 569 T CA -0.089 62.040 62.100 0.048 0.000 1.095 569 T CB -0.502 68.430 68.868 0.105 0.000 0.930 569 T HN 0.352 nan 8.240 nan 0.000 0.508 570 L N 2.363 123.585 121.223 -0.002 0.000 2.277 570 L HA 0.622 4.961 4.340 -0.001 0.000 0.284 570 L C -0.302 176.520 176.870 -0.080 0.000 1.028 570 L CA -0.920 53.852 54.840 -0.114 0.000 0.835 570 L CB 0.858 42.849 42.059 -0.112 0.000 1.215 570 L HN -0.027 nan 8.230 nan 0.000 0.425 571 R N 0.613 121.043 120.500 -0.118 0.000 2.807 571 R HA 0.348 4.688 4.340 -0.001 0.000 0.276 571 R C -0.407 175.801 176.300 -0.154 0.000 0.979 571 R CA -1.083 54.966 56.100 -0.085 0.000 0.928 571 R CB 1.046 31.330 30.300 -0.026 0.000 1.191 571 R HN 0.391 nan 8.270 nan 0.000 0.471 572 H N 0.711 119.758 119.070 -0.038 0.000 2.820 572 H HA 0.052 4.608 4.556 -0.001 0.000 0.291 572 H C 0.276 175.560 175.328 -0.074 0.000 1.412 572 H CA 0.044 56.052 56.048 -0.067 0.000 1.176 572 H CB -0.134 29.560 29.762 -0.114 0.000 1.467 572 H HN 0.469 nan 8.280 nan 0.000 0.517 573 D N -0.116 120.298 120.400 0.023 0.000 2.339 573 D HA -0.042 4.598 4.640 -0.001 0.000 0.217 573 D C 0.692 176.995 176.300 0.004 0.000 1.050 573 D CA -0.132 53.877 54.000 0.015 0.000 0.856 573 D CB 0.424 41.230 40.800 0.010 0.000 0.922 573 D HN 0.496 nan 8.370 nan 0.000 0.518 574 R N -0.706 119.790 120.500 -0.007 0.000 2.836 574 R HA 0.614 4.953 4.340 -0.001 0.000 0.269 574 R C -3.152 173.110 176.300 -0.063 0.000 1.010 574 R CA -1.798 54.292 56.100 -0.016 0.000 0.930 574 R CB 0.881 31.187 30.300 0.010 0.000 1.218 574 R HN -0.236 nan 8.270 nan 0.000 0.473 575 P HA 0.074 nan 4.420 nan 0.000 0.274 575 P C -0.917 176.195 177.300 -0.313 0.000 1.256 575 P CA -0.053 62.806 63.100 -0.401 0.000 0.795 575 P CB 0.050 31.306 31.700 -0.740 0.000 1.038 576 Y N -3.402 116.899 120.300 0.002 0.000 3.689 576 Y HA -0.174 4.376 4.550 -0.001 0.000 0.221 576 Y C 0.370 176.230 175.900 -0.067 0.000 1.247 576 Y CA 0.495 58.578 58.100 -0.027 0.000 1.671 576 Y CB -3.265 35.179 38.460 -0.027 0.000 1.521 576 Y HN 0.168 nan 8.280 nan 0.000 0.632 577 T N 1.639 116.183 114.554 -0.016 0.000 2.856 577 T HA 0.542 4.892 4.350 -0.001 0.000 0.292 577 T C 0.074 174.647 174.700 -0.211 0.000 0.980 577 T CA -0.588 61.453 62.100 -0.097 0.000 1.091 577 T CB 1.323 70.130 68.868 -0.101 0.000 0.936 577 T HN 0.242 nan 8.240 nan 0.000 0.503 578 L N 3.571 124.563 121.223 -0.385 0.000 2.272 578 L HA 0.661 5.001 4.340 -0.001 0.000 0.289 578 L C -0.485 175.894 176.870 -0.818 0.000 1.032 578 L CA 0.280 54.731 54.840 -0.648 0.000 0.810 578 L CB 0.795 42.316 42.059 -0.896 0.000 1.205 578 L HN 0.589 nan 8.230 nan 0.000 0.422 579 S N 4.861 120.111 115.700 -0.750 0.000 2.595 579 S HA 0.653 5.123 4.470 -0.001 0.000 0.281 579 S C -0.715 173.845 174.600 -0.066 0.000 1.117 579 S CA -0.863 57.090 58.200 -0.411 0.000 0.873 579 S CB 1.755 64.677 63.200 -0.463 0.000 1.108 579 S HN 0.541 nan 8.310 nan 0.000 0.477 580 M N 2.102 121.930 119.600 0.381 0.000 2.233 580 M HA 0.328 4.807 4.480 -0.001 0.000 0.350 580 M C 1.247 177.920 176.300 0.622 0.000 1.176 580 M CA -0.320 55.255 55.300 0.459 0.000 1.150 580 M CB 0.422 33.202 32.600 0.300 0.000 1.530 580 M HN 0.939 nan 8.290 nan 0.000 0.459 581 A N 4.386 127.575 122.820 0.615 0.000 1.826 581 A HA 0.010 4.330 4.320 -0.001 0.000 0.214 581 A C 0.601 178.511 177.584 0.544 0.000 1.212 581 A CA 1.543 53.958 52.037 0.631 0.000 0.605 581 A CB -0.573 18.686 19.000 0.432 0.000 0.861 581 A HN 1.066 nan 8.150 nan 0.000 0.447 582 N N -3.101 115.804 118.700 0.342 0.000 5.901 582 N HA 0.052 4.792 4.740 -0.001 0.000 0.387 582 N C -0.688 174.934 175.510 0.187 0.000 1.106 582 N CA 1.116 54.295 53.050 0.215 0.000 2.316 582 N CB -1.102 37.473 38.487 0.147 0.000 0.641 582 N HN 1.451 nan 8.380 nan 0.000 0.638 583 A N 0.567 123.458 122.820 0.117 0.000 3.176 583 A HA 0.795 5.114 4.320 -0.001 0.000 0.265 583 A C 0.838 178.462 177.584 0.067 0.000 0.936 583 A CA 0.800 52.897 52.037 0.100 0.000 1.033 583 A CB -0.695 18.358 19.000 0.089 0.000 1.158 583 A HN 2.325 nan 8.150 nan 0.000 0.485 584 G N -0.174 108.658 108.800 0.053 0.000 2.355 584 G HA2 0.419 4.378 3.960 -0.001 0.000 0.619 584 G HA3 0.419 4.378 3.960 -0.001 0.000 0.619 584 G C -0.177 174.735 174.900 0.021 0.000 1.337 584 G CA -0.323 44.797 45.100 0.034 0.000 0.993 584 G HN 1.575 nan 8.290 nan 0.000 0.599 585 S N 0.523 116.241 115.700 0.030 0.000 2.549 585 S HA 0.380 4.849 4.470 -0.001 0.000 0.286 585 S C 0.836 175.427 174.600 -0.014 0.000 1.314 585 S CA 0.625 58.846 58.200 0.034 0.000 1.062 585 S CB 0.788 64.026 63.200 0.062 0.000 0.865 585 S HN 1.814 nan 8.310 nan 0.000 0.498 586 N N 0.418 119.077 118.700 -0.070 0.000 2.740 586 N HA -0.145 4.595 4.740 -0.001 0.000 0.248 586 N C 0.301 175.758 175.510 -0.088 0.000 1.062 586 N CA 1.388 54.373 53.050 -0.109 0.000 0.704 586 N CB -2.056 36.384 38.487 -0.077 0.000 0.968 586 N HN 1.065 nan 8.380 nan 0.000 0.547 587 T N -4.209 110.291 114.554 -0.090 0.000 3.339 587 T HA 0.146 4.496 4.350 -0.001 0.000 0.292 587 T C 0.215 174.871 174.700 -0.074 0.000 1.012 587 T CA -0.630 61.444 62.100 -0.044 0.000 0.937 587 T CB 0.348 69.224 68.868 0.013 0.000 1.164 587 T HN 0.061 nan 8.240 nan 0.000 0.509 588 N N 1.420 119.959 118.700 -0.268 0.000 2.458 588 N HA 0.341 5.080 4.740 -0.001 0.000 0.258 588 N C 0.773 176.214 175.510 -0.115 0.000 1.219 588 N CA 0.638 53.462 53.050 -0.376 0.000 0.902 588 N CB 1.543 39.377 38.487 -1.088 0.000 1.076 588 N HN 0.577 nan 8.380 nan 0.000 0.455 589 G N 0.375 109.269 108.800 0.157 0.000 2.665 589 G HA2 0.053 4.013 3.960 -0.001 0.000 0.204 589 G HA3 0.053 4.013 3.960 -0.001 0.000 0.204 589 G C 0.695 175.863 174.900 0.448 0.000 1.883 589 G CA 0.188 45.483 45.100 0.325 0.000 0.734 589 G HN 0.544 nan 8.290 nan 0.000 0.811 590 S N -0.914 115.034 115.700 0.413 0.000 2.593 590 S HA 0.264 4.733 4.470 -0.001 0.000 0.235 590 S C 0.713 175.724 174.600 0.685 0.000 1.059 590 S CA -0.111 58.416 58.200 0.543 0.000 0.953 590 S CB 0.112 63.547 63.200 0.392 0.000 0.897 590 S HN 0.387 nan 8.310 nan 0.000 0.507 591 Q N 1.306 121.396 119.800 0.482 0.000 2.364 591 Q HA 0.506 4.846 4.340 -0.001 0.000 0.267 591 Q C -0.781 175.520 176.000 0.501 0.000 0.999 591 Q CA 0.012 56.055 55.803 0.399 0.000 0.886 591 Q CB 0.468 29.381 28.738 0.292 0.000 1.243 591 Q HN 0.669 nan 8.270 nan 0.000 0.415 592 F N -0.315 119.833 119.950 0.330 0.000 2.664 592 F HA 0.786 5.312 4.527 -0.001 0.000 0.317 592 F C -1.209 174.758 175.800 0.278 0.000 1.108 592 F CA -1.606 56.577 58.000 0.306 0.000 0.957 592 F CB 1.083 40.286 39.000 0.338 0.000 1.365 592 F HN 0.442 nan 8.300 nan 0.000 0.475 593 F N -0.351 119.758 119.950 0.264 0.000 2.629 593 F HA 0.889 5.415 4.527 -0.001 0.000 0.316 593 F C -1.790 174.081 175.800 0.118 0.000 1.081 593 F CA -1.781 56.260 58.000 0.069 0.000 0.954 593 F CB 1.756 40.699 39.000 -0.095 0.000 1.337 593 F HN 0.459 nan 8.300 nan 0.000 0.474 594 I N 1.856 122.571 120.570 0.240 0.000 2.466 594 I HA 0.348 4.518 4.170 -0.001 0.000 0.289 594 I C -0.206 176.000 176.117 0.149 0.000 1.026 594 I CA -0.838 60.533 61.300 0.119 0.000 1.078 594 I CB 2.459 40.546 38.000 0.145 0.000 1.249 594 I HN 0.890 nan 8.210 nan 0.000 0.429 595 T N 2.108 116.722 114.554 0.099 0.000 2.849 595 T HA 0.336 4.686 4.350 -0.001 0.000 0.284 595 T C 0.744 175.381 174.700 -0.106 0.000 1.004 595 T CA -0.498 61.609 62.100 0.012 0.000 1.021 595 T CB 1.777 70.659 68.868 0.024 0.000 1.013 595 T HN 0.488 nan 8.240 nan 0.000 0.527 596 V N -1.112 118.717 119.914 -0.142 0.000 3.477 596 V HA 0.496 4.615 4.120 -0.001 0.000 0.297 596 V C 0.305 176.194 176.094 -0.342 0.000 1.433 596 V CA 0.118 62.237 62.300 -0.300 0.000 1.052 596 V CB -0.810 30.999 31.823 -0.023 0.000 0.895 596 V HN 0.993 nan 8.190 nan 0.000 0.438 597 V N -5.193 114.607 119.914 -0.190 0.000 3.206 597 V HA 0.758 4.878 4.120 -0.001 0.000 0.305 597 V C -3.208 172.844 176.094 -0.069 0.000 1.257 597 V CA -2.708 59.532 62.300 -0.100 0.000 1.057 597 V CB 1.460 33.307 31.823 0.040 0.000 1.075 597 V HN 0.015 nan 8.190 nan 0.000 0.443 598 P HA 0.246 nan 4.420 nan 0.000 0.265 598 P C 0.016 177.276 177.300 -0.067 0.000 1.193 598 P CA 0.562 63.651 63.100 -0.018 0.000 0.765 598 P CB 0.327 32.041 31.700 0.023 0.000 0.823 599 T N 0.025 114.438 114.554 -0.234 0.000 3.585 599 T HA 0.294 4.644 4.350 -0.001 0.000 0.252 599 T C -2.036 172.193 174.700 -0.786 0.000 1.382 599 T CA -1.879 59.690 62.100 -0.886 0.000 1.584 599 T CB 0.397 68.721 68.868 -0.907 0.000 0.892 599 T HN 0.140 nan 8.240 nan 0.000 0.671 600 P HA -0.055 nan 4.420 nan 0.000 0.222 600 P C 1.215 178.509 177.300 -0.010 0.000 1.147 600 P CA 0.716 63.792 63.100 -0.039 0.000 0.790 600 P CB -0.364 31.393 31.700 0.094 0.000 0.780 601 W N -0.253 121.049 121.300 0.003 0.000 2.825 601 W HA 0.108 4.767 4.660 -0.001 0.000 0.243 601 W C 1.172 177.685 176.519 -0.010 0.000 1.293 601 W CA 0.130 57.468 57.345 -0.013 0.000 1.403 601 W CB -1.559 27.883 29.460 -0.030 0.000 1.134 601 W HN -0.201 nan 8.180 nan 0.000 0.666 602 L N 0.938 121.896 121.223 -0.441 0.000 2.585 602 L HA 0.130 4.470 4.340 -0.001 0.000 0.226 602 L C 0.290 177.097 176.870 -0.105 0.000 1.113 602 L CA -0.218 54.439 54.840 -0.305 0.000 0.876 602 L CB -0.764 40.835 42.059 -0.767 0.000 1.072 602 L HN -0.243 nan 8.230 nan 0.000 0.468 603 D N 1.620 122.017 120.400 -0.005 0.000 2.533 603 D HA -0.038 4.602 4.640 -0.001 0.000 0.236 603 D C 0.505 176.701 176.300 -0.174 0.000 1.137 603 D CA 0.621 54.664 54.000 0.071 0.000 0.867 603 D CB 0.225 41.055 40.800 0.051 0.000 1.170 603 D HN 0.103 nan 8.370 nan 0.000 0.474 604 N N 1.144 119.559 118.700 -0.475 0.000 2.714 604 N HA -0.254 4.485 4.740 -0.001 0.000 0.250 604 N C 0.401 175.229 175.510 -1.137 0.000 1.117 604 N CA 0.980 53.265 53.050 -1.275 0.000 0.719 604 N CB -0.377 37.719 38.487 -0.652 0.000 1.081 604 N HN 0.437 nan 8.380 nan 0.000 0.557 605 K N -1.412 118.659 120.400 -0.548 0.000 2.462 605 K HA 0.175 4.495 4.320 -0.001 0.000 0.201 605 K C -0.233 176.318 176.600 -0.081 0.000 1.268 605 K CA 0.231 56.398 56.287 -0.200 0.000 0.933 605 K CB 0.637 33.082 32.500 -0.092 0.000 1.162 605 K HN 0.291 nan 8.250 nan 0.000 0.527 606 H N 0.666 119.963 119.070 0.378 0.000 2.600 606 H HA 0.199 4.755 4.556 -0.001 0.000 0.357 606 H C -0.753 174.964 175.328 0.648 0.000 1.106 606 H CA -0.562 55.814 56.048 0.546 0.000 1.193 606 H CB 1.960 32.060 29.762 0.564 0.000 1.594 606 H HN -0.132 nan 8.280 nan 0.000 0.526 607 T N 3.069 117.989 114.554 0.610 0.000 2.784 607 T HA 0.070 4.419 4.350 -0.001 0.000 0.291 607 T C 0.757 175.703 174.700 0.409 0.000 0.942 607 T CA -0.317 62.062 62.100 0.465 0.000 1.161 607 T CB 0.007 69.016 68.868 0.234 0.000 0.885 607 T HN 0.193 nan 8.240 nan 0.000 0.534 608 V N 6.518 126.603 119.914 0.285 0.000 2.427 608 V HA 0.207 4.327 4.120 -0.001 0.000 0.268 608 V C 0.572 176.834 176.094 0.281 0.000 1.046 608 V CA 0.039 62.392 62.300 0.088 0.000 0.970 608 V CB -0.374 31.373 31.823 -0.126 0.000 1.001 608 V HN 0.972 nan 8.190 nan 0.000 0.476 609 F N 2.387 122.364 119.950 0.045 0.000 2.798 609 F HA 0.821 5.347 4.527 -0.001 0.000 0.328 609 F C 0.581 176.263 175.800 -0.197 0.000 1.098 609 F CA -0.000 58.037 58.000 0.062 0.000 1.172 609 F CB 0.384 39.361 39.000 -0.039 0.000 1.072 609 F HN 0.516 nan 8.300 nan 0.000 0.555 610 G N 0.535 108.961 108.800 -0.624 0.000 2.550 610 G HA2 0.628 4.587 3.960 -0.001 0.000 0.293 610 G HA3 0.628 4.587 3.960 -0.001 0.000 0.293 610 G C -2.110 172.468 174.900 -0.537 0.000 1.402 610 G CA -1.213 43.305 45.100 -0.970 0.000 0.784 610 G HN 0.259 nan 8.290 nan 0.000 0.482 611 R N -0.699 119.513 120.500 -0.479 0.000 2.594 611 R HA 0.521 4.860 4.340 -0.001 0.000 0.265 611 R C -1.198 175.008 176.300 -0.157 0.000 1.070 611 R CA -0.601 55.388 56.100 -0.184 0.000 0.909 611 R CB 2.452 32.765 30.300 0.021 0.000 1.243 611 R HN 0.466 nan 8.270 nan 0.000 0.455 612 V N 2.945 122.822 119.914 -0.062 0.000 2.555 612 V HA 0.104 4.224 4.120 -0.001 0.000 0.286 612 V C 1.339 177.407 176.094 -0.042 0.000 1.044 612 V CA 0.512 62.779 62.300 -0.054 0.000 1.026 612 V CB 1.321 33.127 31.823 -0.029 0.000 0.981 612 V HN 1.051 nan 8.190 nan 0.000 0.480 613 T N 0.914 115.438 114.554 -0.049 0.000 2.969 613 T HA 0.277 4.626 4.350 -0.001 0.000 0.250 613 T C 0.356 175.002 174.700 -0.090 0.000 1.021 613 T CA -0.063 62.005 62.100 -0.052 0.000 1.003 613 T CB 0.306 69.148 68.868 -0.043 0.000 1.040 613 T HN 0.507 nan 8.240 nan 0.000 0.492 614 K N -0.418 119.926 120.400 -0.094 0.000 2.557 614 K HA 0.485 4.804 4.320 -0.001 0.000 0.261 614 K C 0.028 176.590 176.600 -0.064 0.000 0.932 614 K CA -0.054 56.134 56.287 -0.166 0.000 0.829 614 K CB 1.324 33.565 32.500 -0.432 0.000 1.358 614 K HN 0.269 nan 8.250 nan 0.000 0.430 615 G N 2.627 111.373 108.800 -0.090 0.000 2.141 615 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.231 615 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.231 615 G C 0.451 175.242 174.900 -0.182 0.000 0.984 615 G CA 0.449 45.511 45.100 -0.064 0.000 0.660 615 G HN 0.539 nan 8.290 nan 0.000 0.525 616 M N 0.486 119.889 119.600 -0.328 0.000 2.144 616 M HA 0.015 4.495 4.480 -0.001 0.000 0.260 616 M C 2.187 178.196 176.300 -0.485 0.000 1.067 616 M CA 2.540 57.416 55.300 -0.706 0.000 1.095 616 M CB -0.496 31.508 32.600 -0.992 0.000 1.365 616 M HN 0.429 nan 8.290 nan 0.000 0.406 617 E N -0.391 119.656 120.200 -0.256 0.000 2.110 617 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 617 E C 2.058 178.603 176.600 -0.091 0.000 0.988 617 E CA 1.322 57.646 56.400 -0.127 0.000 0.804 617 E CB -0.853 28.798 29.700 -0.082 0.000 0.745 617 E HN 0.324 nan 8.360 nan 0.000 0.458 618 V N 0.693 120.548 119.914 -0.098 0.000 2.307 618 V HA -0.238 3.882 4.120 -0.001 0.000 0.245 618 V C 2.259 178.299 176.094 -0.091 0.000 1.045 618 V CA 1.476 63.731 62.300 -0.075 0.000 1.024 618 V CB -0.537 31.254 31.823 -0.054 0.000 0.651 618 V HN 0.160 nan 8.190 nan 0.000 0.449 619 V N -0.299 119.560 119.914 -0.092 0.000 2.287 619 V HA -0.349 3.771 4.120 -0.001 0.000 0.248 619 V C 2.479 178.585 176.094 0.019 0.000 1.053 619 V CA 2.386 64.664 62.300 -0.037 0.000 1.027 619 V CB -0.784 31.080 31.823 0.068 0.000 0.646 619 V HN 0.531 nan 8.190 nan 0.000 0.447 620 Q N 0.245 120.080 119.800 0.059 0.000 2.061 620 Q HA -0.200 4.139 4.340 -0.001 0.000 0.204 620 Q C 2.341 178.355 176.000 0.022 0.000 0.984 620 Q CA 1.950 57.810 55.803 0.095 0.000 0.846 620 Q CB -0.272 28.529 28.738 0.106 0.000 0.902 620 Q HN 0.557 nan 8.270 nan 0.000 0.421 621 R N -0.484 120.008 120.500 -0.013 0.000 2.081 621 R HA -0.067 4.272 4.340 -0.001 0.000 0.235 621 R C 2.389 178.658 176.300 -0.052 0.000 1.131 621 R CA 1.561 57.646 56.100 -0.025 0.000 0.960 621 R CB -0.461 29.821 30.300 -0.030 0.000 0.856 621 R HN 0.330 nan 8.270 nan 0.000 0.436 622 I N 0.888 121.396 120.570 -0.103 0.000 2.163 622 I HA -0.329 3.841 4.170 -0.001 0.000 0.243 622 I C 2.500 178.545 176.117 -0.119 0.000 1.085 622 I CA 1.741 62.937 61.300 -0.173 0.000 1.347 622 I CB -0.508 37.267 38.000 -0.374 0.000 1.044 622 I HN 0.256 nan 8.210 nan 0.000 0.408 623 S N 0.247 115.902 115.700 -0.075 0.000 2.465 623 S HA -0.181 4.288 4.470 -0.001 0.000 0.241 623 S C 1.288 175.883 174.600 -0.008 0.000 1.000 623 S CA 1.570 59.752 58.200 -0.030 0.000 0.964 623 S CB -0.787 62.421 63.200 0.013 0.000 0.763 623 S HN 0.553 nan 8.310 nan 0.000 0.512 624 N N 0.899 119.595 118.700 -0.008 0.000 2.203 624 N HA 0.226 4.966 4.740 -0.001 0.000 0.207 624 N C 0.079 175.594 175.510 0.007 0.000 1.130 624 N CA 0.107 53.161 53.050 0.007 0.000 0.861 624 N CB 1.176 39.671 38.487 0.014 0.000 1.005 624 N HN 0.481 nan 8.380 nan 0.000 0.507 625 V N -0.704 119.206 119.914 -0.006 0.000 2.963 625 V HA 0.153 4.272 4.120 -0.001 0.000 0.306 625 V C 0.267 176.377 176.094 0.025 0.000 1.077 625 V CA -0.907 61.399 62.300 0.010 0.000 1.124 625 V CB 0.674 32.496 31.823 -0.001 0.000 0.987 625 V HN 0.044 nan 8.190 nan 0.000 0.487 626 K N 2.843 123.286 120.400 0.071 0.000 2.368 626 K HA 0.525 4.844 4.320 -0.001 0.000 0.282 626 K C -0.228 176.380 176.600 0.014 0.000 1.035 626 K CA -0.212 56.147 56.287 0.120 0.000 0.973 626 K CB 1.248 33.893 32.500 0.243 0.000 0.957 626 K HN 0.894 nan 8.250 nan 0.000 0.474 627 V N -0.535 119.303 119.914 -0.128 0.000 3.001 627 V HA 0.365 4.485 4.120 -0.001 0.000 0.314 627 V C -0.374 175.351 176.094 -0.615 0.000 1.099 627 V CA -1.340 60.708 62.300 -0.421 0.000 0.989 627 V CB 1.879 33.580 31.823 -0.203 0.000 1.040 627 V HN 0.694 nan 8.190 nan 0.000 0.434 628 N N 3.360 121.568 118.700 -0.820 0.000 2.438 628 N HA 0.273 5.012 4.740 -0.001 0.000 0.267 628 N C -1.700 173.735 175.510 -0.124 0.000 1.222 628 N CA -1.645 51.185 53.050 -0.367 0.000 0.930 628 N CB 1.285 39.629 38.487 -0.238 0.000 1.083 628 N HN 0.513 nan 8.380 nan 0.000 0.476 629 P HA -0.104 nan 4.420 nan 0.000 0.222 629 P C 0.655 177.953 177.300 -0.003 0.000 1.147 629 P CA 1.183 64.282 63.100 -0.002 0.000 0.790 629 P CB 0.345 32.063 31.700 0.029 0.000 0.780 630 K N -0.961 119.441 120.400 0.003 0.000 2.296 630 K HA 0.050 4.370 4.320 -0.001 0.000 0.200 630 K C 1.630 178.231 176.600 0.001 0.000 1.048 630 K CA 1.581 57.873 56.287 0.007 0.000 0.966 630 K CB -0.996 31.515 32.500 0.018 0.000 0.754 630 K HN 0.329 nan 8.250 nan 0.000 0.466 631 T N -3.289 111.255 114.554 -0.016 0.000 2.986 631 T HA 0.083 4.433 4.350 -0.001 0.000 0.264 631 T C 0.057 174.745 174.700 -0.019 0.000 0.964 631 T CA -0.167 61.928 62.100 -0.010 0.000 0.895 631 T CB 0.326 69.188 68.868 -0.010 0.000 1.163 631 T HN -0.027 nan 8.240 nan 0.000 0.517 632 D N 0.833 121.205 120.400 -0.046 0.000 3.012 632 D HA -0.143 4.497 4.640 -0.001 0.000 0.222 632 D C 0.013 176.266 176.300 -0.079 0.000 1.167 632 D CA 1.017 54.983 54.000 -0.057 0.000 0.854 632 D CB -1.001 39.786 40.800 -0.022 0.000 1.107 632 D HN 0.592 nan 8.370 nan 0.000 0.421 633 K N 1.105 121.445 120.400 -0.100 0.000 2.227 633 K HA 0.357 4.677 4.320 -0.001 0.000 0.280 633 K C -2.621 173.864 176.600 -0.191 0.000 1.041 633 K CA -1.579 54.654 56.287 -0.090 0.000 0.905 633 K CB 1.363 33.838 32.500 -0.042 0.000 1.068 633 K HN -0.250 nan 8.250 nan 0.000 0.470 634 P HA -0.019 nan 4.420 nan 0.000 0.268 634 P C -0.307 176.920 177.300 -0.121 0.000 1.205 634 P CA 0.031 63.050 63.100 -0.136 0.000 0.771 634 P CB 0.287 31.977 31.700 -0.016 0.000 0.858 635 Y N 0.062 120.380 120.300 0.029 0.000 2.224 635 Y HA -0.092 4.457 4.550 -0.001 0.000 0.289 635 Y C 1.082 176.999 175.900 0.028 0.000 1.146 635 Y CA 1.414 59.529 58.100 0.026 0.000 1.182 635 Y CB -0.262 38.210 38.460 0.020 0.000 0.983 635 Y HN 0.365 nan 8.280 nan 0.000 0.524 636 E N 0.736 121.040 120.200 0.173 0.000 2.158 636 E HA 0.140 4.490 4.350 -0.001 0.000 0.271 636 E C -1.140 175.512 176.600 0.087 0.000 0.911 636 E CA -0.816 55.651 56.400 0.113 0.000 0.767 636 E CB 1.013 30.770 29.700 0.095 0.000 1.120 636 E HN 0.036 nan 8.360 nan 0.000 0.405 637 D N 1.717 122.166 120.400 0.082 0.000 2.472 637 D HA 0.048 4.688 4.640 -0.001 0.000 0.237 637 D C -0.448 175.914 176.300 0.102 0.000 1.141 637 D CA 0.308 54.362 54.000 0.090 0.000 0.875 637 D CB 0.990 41.840 40.800 0.084 0.000 1.192 637 D HN 0.000 nan 8.370 nan 0.000 0.450 638 V N 1.795 121.794 119.914 0.142 0.000 2.459 638 V HA 0.526 4.645 4.120 -0.001 0.000 0.295 638 V C 0.222 176.520 176.094 0.340 0.000 1.029 638 V CA -0.604 61.803 62.300 0.177 0.000 0.874 638 V CB 1.613 33.487 31.823 0.084 0.000 0.985 638 V HN 0.702 nan 8.190 nan 0.000 0.438 639 S N 4.232 120.115 115.700 0.305 0.000 2.599 639 S HA 0.761 5.231 4.470 -0.001 0.000 0.287 639 S C -0.833 173.944 174.600 0.296 0.000 1.105 639 S CA -0.876 57.484 58.200 0.267 0.000 0.899 639 S CB 1.789 65.082 63.200 0.155 0.000 1.100 639 S HN 0.454 nan 8.310 nan 0.000 0.482 640 I N 2.105 122.790 120.570 0.192 0.000 2.371 640 I HA 0.239 4.409 4.170 -0.001 0.000 0.290 640 I C 0.858 177.055 176.117 0.133 0.000 1.028 640 I CA -0.547 60.857 61.300 0.172 0.000 1.345 640 I CB 0.669 38.724 38.000 0.092 0.000 1.407 640 I HN 0.691 nan 8.210 nan 0.000 0.501 641 I N 5.193 125.849 120.570 0.142 0.000 2.206 641 I HA -0.092 4.077 4.170 -0.001 0.000 0.239 641 I C 0.737 176.907 176.117 0.088 0.000 1.078 641 I CA 0.944 62.305 61.300 0.102 0.000 1.367 641 I CB -0.095 37.962 38.000 0.095 0.000 1.078 641 I HN 0.783 nan 8.210 nan 0.000 0.413 642 N N 0.047 118.827 118.700 0.134 0.000 3.227 642 N HA 0.378 5.118 4.740 -0.001 0.000 0.241 642 N C -1.402 174.223 175.510 0.191 0.000 1.480 642 N CA -0.621 52.503 53.050 0.123 0.000 0.886 642 N CB 1.740 40.274 38.487 0.079 0.000 1.406 642 N HN -0.032 nan 8.380 nan 0.000 0.514 643 I N 0.448 121.098 120.570 0.133 0.000 2.512 643 I HA 0.258 4.428 4.170 -0.001 0.000 0.287 643 I C -0.685 175.469 176.117 0.062 0.000 1.069 643 I CA -0.505 60.835 61.300 0.067 0.000 1.056 643 I CB 2.239 40.221 38.000 -0.030 0.000 1.229 643 I HN 0.410 nan 8.210 nan 0.000 0.429 644 T N 5.567 120.164 114.554 0.072 0.000 2.767 644 T HA 0.419 4.768 4.350 -0.001 0.000 0.288 644 T C -0.072 174.640 174.700 0.020 0.000 0.963 644 T CA -0.391 61.756 62.100 0.079 0.000 1.019 644 T CB 1.537 70.515 68.868 0.184 0.000 0.923 644 T HN 0.168 nan 8.240 nan 0.000 0.468 645 V N 4.325 124.248 119.914 0.015 0.000 2.394 645 V HA 0.396 4.515 4.120 -0.001 0.000 0.282 645 V C 0.539 176.643 176.094 0.017 0.000 1.031 645 V CA -0.945 61.366 62.300 0.018 0.000 0.881 645 V CB 1.456 33.283 31.823 0.007 0.000 0.982 645 V HN 0.675 nan 8.190 nan 0.000 0.451 646 K N 0.000 120.411 120.400 0.018 0.000 2.780 646 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 646 K CA 0.000 56.297 56.287 0.017 0.000 0.838 646 K CB 0.000 32.510 32.500 0.016 0.000 1.064 646 K HN 0.000 nan 8.250 nan 0.000 0.543