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 1cm0_1_B DATA FIRST_RESID 492 DATA SEQUENCE KVIEFHVVGN SLNQKPNKKI LMWLVGLQNV FSHQLPRMPK EYITRLVFDP DATA SEQUENCE KHKTLALIKD GRVIGGICFR MFPSQGFTEI VFCAVTSNEQ VKGYGTHLMN DATA SEQUENCE HLKEYHIKHD ILNFLTYADE YAIGYFKKQG FSKEIKIPKT KYVGYIKDYE DATA SEQUENCE GATLMGCELN PR 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 492 K HA 0.000 nan 4.320 nan 0.000 0.191 492 K C 0.000 176.595 176.600 -0.008 0.000 0.988 492 K CA 0.000 56.289 56.287 0.003 0.000 0.838 492 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 493 V N 3.869 123.767 119.914 -0.026 0.000 2.448 493 V HA 0.548 4.654 4.120 -0.023 0.000 0.295 493 V C -0.504 175.536 176.094 -0.090 0.000 1.025 493 V CA -0.810 61.468 62.300 -0.037 0.000 0.859 493 V CB 1.577 33.390 31.823 -0.016 0.000 0.988 493 V HN 0.181 nan 8.190 nan 0.000 0.431 494 I N 4.113 124.617 120.570 -0.110 0.000 2.493 494 I HA 0.659 4.815 4.170 -0.023 0.000 0.298 494 I C -0.017 175.974 176.117 -0.209 0.000 0.998 494 I CA -0.550 60.614 61.300 -0.226 0.000 1.137 494 I CB 1.865 39.726 38.000 -0.232 0.000 1.310 494 I HN 0.755 nan 8.210 nan 0.000 0.445 495 E N 4.477 124.462 120.200 -0.358 0.000 2.366 495 E HA 0.538 4.874 4.350 -0.023 0.000 0.278 495 E C -1.762 174.491 176.600 -0.579 0.000 0.923 495 E CA -0.566 55.656 56.400 -0.297 0.000 0.761 495 E CB 2.612 32.249 29.700 -0.104 0.000 1.231 495 E HN 0.198 nan 8.360 nan 0.000 0.443 496 F N 1.455 121.130 119.950 -0.459 0.000 2.482 496 F HA 0.422 4.936 4.527 -0.022 0.000 0.331 496 F C 0.025 175.516 175.800 -0.515 0.000 1.115 496 F CA -0.500 57.257 58.000 -0.406 0.000 0.955 496 F CB 1.370 40.076 39.000 -0.491 0.000 1.136 496 F HN 0.285 nan 8.300 nan 0.000 0.452 497 H N 2.360 121.446 119.070 0.027 0.000 2.782 497 H HA 0.371 4.913 4.556 -0.023 0.000 0.347 497 H C -1.129 174.262 175.328 0.105 0.000 1.038 497 H CA -0.650 55.445 56.048 0.079 0.000 1.255 497 H CB 2.324 32.098 29.762 0.019 0.000 1.623 497 H HN 0.292 nan 8.280 nan 0.000 0.525 498 V N 4.785 124.849 119.914 0.249 0.000 2.432 498 V HA 0.197 4.303 4.120 -0.023 0.000 0.271 498 V C 0.626 176.821 176.094 0.169 0.000 1.046 498 V CA -0.405 61.992 62.300 0.161 0.000 0.945 498 V CB 0.974 32.831 31.823 0.056 0.000 0.992 498 V HN 0.528 nan 8.190 nan 0.000 0.471 499 V N 2.696 122.680 119.914 0.116 0.000 3.126 499 V HA 1.157 5.263 4.120 -0.023 0.000 0.314 499 V C 0.058 176.150 176.094 -0.003 0.000 1.138 499 V CA -0.205 62.152 62.300 0.095 0.000 1.034 499 V CB 1.875 33.789 31.823 0.152 0.000 1.075 499 V HN 1.029 nan 8.190 nan 0.000 0.442 500 G N 0.002 108.789 108.800 -0.022 0.000 2.559 500 G HA2 0.319 4.265 3.960 -0.023 0.000 0.291 500 G HA3 0.319 4.265 3.960 -0.023 0.000 0.291 500 G C -0.665 174.195 174.900 -0.066 0.000 1.424 500 G CA -0.078 44.978 45.100 -0.072 0.000 0.786 500 G HN 0.959 nan 8.290 nan 0.000 0.485 501 N N -0.324 118.339 118.700 -0.063 0.000 2.235 501 N HA 0.070 4.796 4.740 -0.023 0.000 0.209 501 N C 0.408 175.930 175.510 0.021 0.000 1.122 501 N CA -0.039 53.006 53.050 -0.008 0.000 0.845 501 N CB 0.089 38.607 38.487 0.053 0.000 1.004 501 N HN 0.396 nan 8.380 nan 0.000 0.499 502 S N 0.598 116.301 115.700 0.004 0.000 3.332 502 S HA -0.169 4.287 4.470 -0.023 0.000 0.398 502 S C 1.710 176.321 174.600 0.019 0.000 1.174 502 S CA 0.380 58.585 58.200 0.009 0.000 0.953 502 S CB 0.376 63.580 63.200 0.006 0.000 0.664 502 S HN 0.407 nan 8.310 nan 0.000 0.491 503 L N 3.414 124.649 121.223 0.020 0.000 2.642 503 L HA -0.097 4.229 4.340 -0.023 0.000 0.236 503 L C 1.612 178.492 176.870 0.017 0.000 1.169 503 L CA 1.949 56.802 54.840 0.022 0.000 0.851 503 L CB -1.857 40.214 42.059 0.021 0.000 0.968 503 L HN 0.722 nan 8.230 nan 0.000 0.453 504 N N 0.111 118.820 118.700 0.015 0.000 2.143 504 N HA 0.376 5.102 4.740 -0.023 0.000 0.190 504 N C 1.094 176.612 175.510 0.014 0.000 1.058 504 N CA 1.782 54.841 53.050 0.014 0.000 0.860 504 N CB -0.189 38.307 38.487 0.015 0.000 1.044 504 N HN 0.720 nan 8.380 nan 0.000 0.445 505 Q N -0.034 119.775 119.800 0.014 0.000 3.550 505 Q HA 0.448 4.774 4.340 -0.023 0.000 0.206 505 Q C -0.807 175.199 176.000 0.009 0.000 0.891 505 Q CA -0.611 55.199 55.803 0.011 0.000 0.737 505 Q CB 0.474 29.218 28.738 0.010 0.000 1.417 505 Q HN 0.073 nan 8.270 nan 0.000 0.460 506 K N 0.899 121.304 120.400 0.009 0.000 2.665 506 K HA 0.191 4.497 4.320 -0.023 0.000 0.194 506 K C -2.228 174.371 176.600 -0.001 0.000 1.135 506 K CA -0.494 55.795 56.287 0.002 0.000 1.089 506 K CB 1.851 34.354 32.500 0.006 0.000 0.817 506 K HN 0.532 nan 8.250 nan 0.000 0.506 507 P HA -0.030 nan 4.420 nan 0.000 0.263 507 P C -0.003 177.284 177.300 -0.021 0.000 1.386 507 P CA -0.054 63.048 63.100 0.004 0.000 0.797 507 P CB -0.442 31.262 31.700 0.007 0.000 1.381 508 N N 1.287 119.961 118.700 -0.042 0.000 2.407 508 N HA -0.082 4.644 4.740 -0.023 0.000 0.250 508 N C 1.254 176.699 175.510 -0.108 0.000 1.236 508 N CA 0.324 53.325 53.050 -0.082 0.000 0.879 508 N CB 0.611 39.034 38.487 -0.106 0.000 1.088 508 N HN -0.124 nan 8.380 nan 0.000 0.450 509 K N 2.481 122.806 120.400 -0.125 0.000 2.103 509 K HA -0.107 4.200 4.320 -0.023 0.000 0.204 509 K C 1.578 178.038 176.600 -0.235 0.000 1.052 509 K CA 0.981 57.186 56.287 -0.137 0.000 0.945 509 K CB 0.012 32.444 32.500 -0.114 0.000 0.722 509 K HN 0.553 nan 8.250 nan 0.000 0.443 510 K N 0.949 121.142 120.400 -0.345 0.000 2.026 510 K HA -0.162 4.144 4.320 -0.023 0.000 0.208 510 K C 2.084 178.161 176.600 -0.872 0.000 1.048 510 K CA 1.791 57.691 56.287 -0.644 0.000 0.929 510 K CB -0.190 31.886 32.500 -0.706 0.000 0.713 510 K HN 0.274 nan 8.250 nan 0.000 0.439 511 I N -0.592 119.649 120.570 -0.548 0.000 2.761 511 I HA -0.098 4.058 4.170 -0.023 0.000 0.261 511 I C 1.857 177.908 176.117 -0.110 0.000 1.198 511 I CA 0.760 61.894 61.300 -0.276 0.000 1.482 511 I CB -0.158 37.784 38.000 -0.095 0.000 1.100 511 I HN 0.062 nan 8.210 nan 0.000 0.445 512 L N 0.603 121.752 121.223 -0.122 0.000 2.056 512 L HA 0.010 4.337 4.340 -0.023 0.000 0.207 512 L C 2.341 179.225 176.870 0.022 0.000 1.078 512 L CA 1.910 56.743 54.840 -0.011 0.000 0.749 512 L CB -0.560 41.503 42.059 0.006 0.000 0.901 512 L HN 0.289 nan 8.230 nan 0.000 0.433 513 M N -2.459 117.107 119.600 -0.056 0.000 2.296 513 M HA -0.201 4.265 4.480 -0.023 0.000 0.265 513 M C 1.869 178.245 176.300 0.126 0.000 1.064 513 M CA 1.166 56.467 55.300 0.001 0.000 1.109 513 M CB -0.352 32.205 32.600 -0.071 0.000 1.396 513 M HN 0.336 nan 8.290 nan 0.000 0.430 514 W N 0.575 121.824 121.300 -0.085 0.000 2.409 514 W HA -0.012 4.634 4.660 -0.022 0.000 0.299 514 W C 1.969 178.397 176.519 -0.152 0.000 1.203 514 W CA 0.725 57.998 57.345 -0.119 0.000 1.298 514 W CB -1.145 28.240 29.460 -0.125 0.000 1.127 514 W HN 0.181 nan 8.180 nan 0.000 0.528 515 L N -0.486 120.766 121.223 0.049 0.000 2.046 515 L HA -0.230 4.096 4.340 -0.023 0.000 0.208 515 L C 2.237 179.072 176.870 -0.058 0.000 1.077 515 L CA 0.977 55.701 54.840 -0.193 0.000 0.747 515 L CB -1.350 40.337 42.059 -0.618 0.000 0.896 515 L HN -0.249 nan 8.230 nan 0.000 0.432 516 V N 0.193 120.180 119.914 0.121 0.000 2.358 516 V HA -0.177 3.929 4.120 -0.023 0.000 0.246 516 V C 2.646 178.750 176.094 0.016 0.000 1.047 516 V CA 1.941 64.338 62.300 0.161 0.000 1.035 516 V CB -1.246 30.669 31.823 0.153 0.000 0.658 516 V HN 0.565 nan 8.190 nan 0.000 0.452 517 G N -0.196 108.603 108.800 -0.003 0.000 2.450 517 G HA2 -0.215 3.731 3.960 -0.023 0.000 0.220 517 G HA3 -0.215 3.731 3.960 -0.023 0.000 0.220 517 G C 1.579 176.343 174.900 -0.227 0.000 1.130 517 G CA 0.944 45.997 45.100 -0.078 0.000 0.760 517 G HN 0.479 nan 8.290 nan 0.000 0.557 518 L N -0.356 120.702 121.223 -0.274 0.000 2.109 518 L HA -0.051 4.275 4.340 -0.023 0.000 0.207 518 L C 2.967 179.457 176.870 -0.632 0.000 1.086 518 L CA 1.056 55.542 54.840 -0.591 0.000 0.760 518 L CB -0.371 41.413 42.059 -0.459 0.000 0.910 518 L HN 0.201 nan 8.230 nan 0.000 0.437 519 Q N 0.866 120.531 119.800 -0.225 0.000 2.084 519 Q HA -0.208 4.118 4.340 -0.023 0.000 0.202 519 Q C 1.740 177.617 176.000 -0.205 0.000 0.978 519 Q CA 1.823 57.580 55.803 -0.078 0.000 0.844 519 Q CB -0.203 28.592 28.738 0.094 0.000 0.898 519 Q HN 0.629 nan 8.270 nan 0.000 0.426 520 N N -0.684 117.861 118.700 -0.258 0.000 2.058 520 N HA -0.154 4.572 4.740 -0.023 0.000 0.191 520 N C 1.970 177.111 175.510 -0.616 0.000 1.037 520 N CA 1.591 54.385 53.050 -0.428 0.000 0.848 520 N CB 0.024 38.354 38.487 -0.261 0.000 1.021 520 N HN 0.043 nan 8.380 nan 0.000 0.422 521 V N 1.080 120.739 119.914 -0.425 0.000 2.343 521 V HA -0.202 3.904 4.120 -0.023 0.000 0.247 521 V C 1.864 177.836 176.094 -0.203 0.000 1.051 521 V CA 1.547 63.659 62.300 -0.313 0.000 1.036 521 V CB -0.717 30.899 31.823 -0.345 0.000 0.654 521 V HN 0.187 nan 8.190 nan 0.000 0.451 522 F N 1.686 121.505 119.950 -0.220 0.000 2.102 522 F HA -0.178 4.336 4.527 -0.022 0.000 0.298 522 F C 2.896 178.532 175.800 -0.273 0.000 1.105 522 F CA 1.419 59.265 58.000 -0.256 0.000 1.239 522 F CB -1.543 37.218 39.000 -0.399 0.000 0.991 522 F HN 0.313 nan 8.300 nan 0.000 0.474 523 S N -0.629 115.000 115.700 -0.119 0.000 2.370 523 S HA -0.246 4.210 4.470 -0.023 0.000 0.226 523 S C 1.752 176.335 174.600 -0.027 0.000 1.033 523 S CA 1.776 59.901 58.200 -0.126 0.000 1.011 523 S CB -1.303 61.795 63.200 -0.169 0.000 0.852 523 S HN 0.600 nan 8.310 nan 0.000 0.457 524 H N 0.494 119.550 119.070 -0.023 0.000 2.470 524 H HA 0.171 4.713 4.556 -0.023 0.000 0.289 524 H C 2.181 177.495 175.328 -0.024 0.000 1.033 524 H CA 0.992 57.024 56.048 -0.026 0.000 1.331 524 H CB 0.079 29.821 29.762 -0.034 0.000 1.414 524 H HN 0.356 nan 8.280 nan 0.000 0.545 525 Q N 0.368 120.223 119.800 0.092 0.000 2.402 525 Q HA 0.145 4.471 4.340 -0.023 0.000 0.206 525 Q C 0.188 176.205 176.000 0.030 0.000 0.919 525 Q CA 0.480 56.315 55.803 0.053 0.000 0.923 525 Q CB 0.932 29.706 28.738 0.060 0.000 1.048 525 Q HN 0.448 nan 8.270 nan 0.000 0.515 526 L N 1.539 122.774 121.223 0.021 0.000 2.581 526 L HA 0.263 4.589 4.340 -0.023 0.000 0.241 526 L C -1.827 175.042 176.870 -0.001 0.000 1.265 526 L CA -1.327 53.516 54.840 0.003 0.000 0.954 526 L CB 1.345 43.384 42.059 -0.034 0.000 1.269 526 L HN -0.137 nan 8.230 nan 0.000 0.475 527 P HA -0.150 nan 4.420 nan 0.000 0.217 527 P C 1.224 178.536 177.300 0.020 0.000 1.148 527 P CA 1.286 64.393 63.100 0.012 0.000 0.828 527 P CB 0.116 31.814 31.700 -0.003 0.000 0.783 528 R N -1.797 118.721 120.500 0.029 0.000 2.323 528 R HA 0.117 4.443 4.340 -0.023 0.000 0.198 528 R C 0.369 176.691 176.300 0.037 0.000 0.988 528 R CA 0.464 56.587 56.100 0.038 0.000 1.041 528 R CB -0.198 30.134 30.300 0.055 0.000 0.926 528 R HN 0.229 nan 8.270 nan 0.000 0.476 529 M N 2.347 121.969 119.600 0.036 0.000 2.066 529 M HA 0.295 4.761 4.480 -0.023 0.000 0.340 529 M C -2.359 173.981 176.300 0.066 0.000 1.053 529 M CA -3.097 52.248 55.300 0.075 0.000 0.983 529 M CB 1.346 33.990 32.600 0.074 0.000 1.520 529 M HN -0.228 nan 8.290 nan 0.000 0.428 530 P HA 0.040 nan 4.420 nan 0.000 0.265 530 P C 0.298 177.661 177.300 0.105 0.000 1.193 530 P CA 0.089 63.239 63.100 0.083 0.000 0.765 530 P CB 0.480 32.228 31.700 0.080 0.000 0.823 531 K N 2.356 122.789 120.400 0.055 0.000 2.152 531 K HA -0.215 4.091 4.320 -0.023 0.000 0.206 531 K C 1.098 177.729 176.600 0.052 0.000 1.048 531 K CA 1.606 57.910 56.287 0.028 0.000 0.933 531 K CB -0.386 32.123 32.500 0.015 0.000 0.721 531 K HN 0.226 nan 8.250 nan 0.000 0.447 532 E N 0.553 120.801 120.200 0.080 0.000 2.106 532 E HA -0.166 4.170 4.350 -0.023 0.000 0.192 532 E C 1.805 178.486 176.600 0.135 0.000 0.984 532 E CA 1.105 57.553 56.400 0.081 0.000 0.806 532 E CB -0.401 29.348 29.700 0.080 0.000 0.750 532 E HN 0.440 nan 8.360 nan 0.000 0.458 533 Y N 0.841 121.176 120.300 0.059 0.000 2.145 533 Y HA -0.155 4.380 4.550 -0.024 0.000 0.286 533 Y C 1.841 177.832 175.900 0.153 0.000 1.145 533 Y CA 1.413 59.581 58.100 0.113 0.000 1.148 533 Y CB -0.191 38.356 38.460 0.146 0.000 0.981 533 Y HN -0.024 nan 8.280 nan 0.000 0.507 534 I N -0.756 119.875 120.570 0.102 0.000 2.208 534 I HA -0.363 3.793 4.170 -0.023 0.000 0.245 534 I C 2.179 178.329 176.117 0.055 0.000 1.097 534 I CA 1.928 63.184 61.300 -0.073 0.000 1.363 534 I CB -0.754 37.059 38.000 -0.312 0.000 1.051 534 I HN 0.209 nan 8.210 nan 0.000 0.413 535 T N 0.199 114.797 114.554 0.073 0.000 2.788 535 T HA -0.231 4.105 4.350 -0.023 0.000 0.268 535 T C 1.961 176.754 174.700 0.154 0.000 1.044 535 T CA 1.511 63.702 62.100 0.151 0.000 1.139 535 T CB -0.321 68.561 68.868 0.023 0.000 0.867 535 T HN 0.323 nan 8.240 nan 0.000 0.454 536 R N 0.616 121.135 120.500 0.033 0.000 2.091 536 R HA -0.009 4.317 4.340 -0.023 0.000 0.238 536 R C 2.204 178.477 176.300 -0.046 0.000 1.136 536 R CA 1.353 57.448 56.100 -0.009 0.000 0.959 536 R CB -0.350 29.924 30.300 -0.043 0.000 0.856 536 R HN 0.362 nan 8.270 nan 0.000 0.437 537 L N -0.261 120.859 121.223 -0.171 0.000 2.162 537 L HA -0.018 4.308 4.340 -0.023 0.000 0.205 537 L C 2.323 179.061 176.870 -0.219 0.000 1.086 537 L CA 0.333 54.944 54.840 -0.381 0.000 0.778 537 L CB -0.154 41.498 42.059 -0.678 0.000 0.928 537 L HN 0.067 nan 8.230 nan 0.000 0.446 538 V N -0.434 119.508 119.914 0.046 0.000 2.469 538 V HA -0.264 3.842 4.120 -0.023 0.000 0.251 538 V C 1.890 177.937 176.094 -0.079 0.000 1.064 538 V CA 1.841 64.177 62.300 0.059 0.000 1.066 538 V CB -0.566 31.352 31.823 0.158 0.000 0.667 538 V HN 0.277 nan 8.190 nan 0.000 0.461 539 F N -0.280 119.666 119.950 -0.007 0.000 2.765 539 F HA 0.230 4.744 4.527 -0.023 0.000 0.302 539 F C 0.962 176.763 175.800 0.001 0.000 1.111 539 F CA -0.648 57.353 58.000 0.001 0.000 1.359 539 F CB -0.120 38.879 39.000 -0.001 0.000 1.097 539 F HN 0.142 nan 8.300 nan 0.000 0.577 540 D N 1.073 121.548 120.400 0.124 0.000 2.358 540 D HA 0.057 4.683 4.640 -0.023 0.000 0.258 540 D C -1.768 174.595 176.300 0.105 0.000 1.223 540 D CA -1.580 52.491 54.000 0.118 0.000 0.886 540 D CB 1.106 41.992 40.800 0.143 0.000 1.120 540 D HN -0.085 nan 8.370 nan 0.000 0.482 541 P HA -0.217 nan 4.420 nan 0.000 0.218 541 P C 0.486 177.779 177.300 -0.013 0.000 1.150 541 P CA 1.521 64.637 63.100 0.026 0.000 0.841 541 P CB 0.147 31.863 31.700 0.026 0.000 0.784 542 K N -2.490 117.902 120.400 -0.013 0.000 2.366 542 K HA -0.021 4.285 4.320 -0.023 0.000 0.198 542 K C 0.774 177.220 176.600 -0.256 0.000 1.044 542 K CA 0.458 56.662 56.287 -0.138 0.000 0.973 542 K CB -0.178 32.218 32.500 -0.173 0.000 0.767 542 K HN 0.424 nan 8.250 nan 0.000 0.475 543 H N 0.957 119.929 119.070 -0.164 0.000 2.502 543 H HA 0.345 4.887 4.556 -0.023 0.000 0.338 543 H C -0.223 174.915 175.328 -0.316 0.000 1.155 543 H CA -0.194 55.710 56.048 -0.240 0.000 1.237 543 H CB 1.532 31.188 29.762 -0.176 0.000 1.534 543 H HN -0.123 nan 8.280 nan 0.000 0.523 544 K N 0.782 120.901 120.400 -0.468 0.000 2.444 544 K HA 0.469 4.776 4.320 -0.023 0.000 0.252 544 K C -0.923 175.275 176.600 -0.671 0.000 0.993 544 K CA -0.796 55.151 56.287 -0.568 0.000 0.847 544 K CB 2.398 34.481 32.500 -0.694 0.000 1.340 544 K HN 0.471 nan 8.250 nan 0.000 0.446 545 T N 1.478 115.852 114.554 -0.299 0.000 2.971 545 T HA 0.247 4.584 4.350 -0.023 0.000 0.304 545 T C -1.466 173.326 174.700 0.153 0.000 1.038 545 T CA -0.692 61.403 62.100 -0.009 0.000 1.007 545 T CB 1.192 70.122 68.868 0.104 0.000 1.055 545 T HN 0.300 nan 8.240 nan 0.000 0.451 546 L N 3.898 125.325 121.223 0.340 0.000 2.278 546 L HA 0.756 5.082 4.340 -0.023 0.000 0.287 546 L C 0.038 177.018 176.870 0.184 0.000 1.072 546 L CA -0.245 54.767 54.840 0.288 0.000 0.819 546 L CB -0.205 42.055 42.059 0.334 0.000 1.176 546 L HN 0.794 nan 8.230 nan 0.000 0.435 547 A N 5.286 128.144 122.820 0.063 0.000 2.301 547 A HA 0.615 4.921 4.320 -0.023 0.000 0.312 547 A C -1.002 176.425 177.584 -0.261 0.000 1.182 547 A CA -0.605 51.355 52.037 -0.128 0.000 0.826 547 A CB 0.859 19.693 19.000 -0.277 0.000 1.134 547 A HN 0.726 nan 8.150 nan 0.000 0.501 548 L N 4.552 125.556 121.223 -0.365 0.000 2.276 548 L HA 0.496 4.822 4.340 -0.023 0.000 0.286 548 L C -0.949 175.568 176.870 -0.589 0.000 1.024 548 L CA -0.279 54.196 54.840 -0.608 0.000 0.826 548 L CB 0.537 42.282 42.059 -0.524 0.000 1.211 548 L HN 0.516 nan 8.230 nan 0.000 0.422 549 I N 4.695 124.892 120.570 -0.621 0.000 2.392 549 I HA 0.418 4.574 4.170 -0.023 0.000 0.295 549 I C -0.148 175.726 176.117 -0.404 0.000 0.985 549 I CA -0.542 60.449 61.300 -0.515 0.000 1.221 549 I CB 1.411 39.089 38.000 -0.537 0.000 1.366 549 I HN 0.633 nan 8.210 nan 0.000 0.467 550 K N 5.396 125.613 120.400 -0.305 0.000 2.579 550 K HA 0.282 4.588 4.320 -0.023 0.000 0.250 550 K C -0.971 175.553 176.600 -0.127 0.000 0.952 550 K CA -0.279 55.866 56.287 -0.236 0.000 0.857 550 K CB 0.789 33.124 32.500 -0.275 0.000 1.123 550 K HN 0.514 nan 8.250 nan 0.000 0.433 551 D N 3.635 123.987 120.400 -0.079 0.000 2.723 551 D HA -0.178 4.449 4.640 -0.023 0.000 0.236 551 D C 0.704 177.002 176.300 -0.003 0.000 1.138 551 D CA 1.944 55.926 54.000 -0.030 0.000 0.676 551 D CB -1.159 39.625 40.800 -0.027 0.000 1.069 551 D HN 1.089 nan 8.370 nan 0.000 0.430 552 G N -0.726 108.084 108.800 0.017 0.000 2.234 552 G HA2 -0.386 3.560 3.960 -0.023 0.000 0.260 552 G HA3 -0.386 3.560 3.960 -0.023 0.000 0.260 552 G C 0.409 175.383 174.900 0.123 0.000 0.987 552 G CA 0.624 45.788 45.100 0.106 0.000 0.625 552 G HN 0.552 nan 8.290 nan 0.000 0.532 553 R N -0.280 120.217 120.500 -0.005 0.000 2.532 553 R HA 0.614 4.940 4.340 -0.023 0.000 0.295 553 R C 0.056 176.247 176.300 -0.182 0.000 0.968 553 R CA -0.447 55.633 56.100 -0.035 0.000 0.916 553 R CB 2.615 32.895 30.300 -0.032 0.000 1.124 553 R HN 0.347 nan 8.270 nan 0.000 0.463 554 V N 5.279 125.064 119.914 -0.215 0.000 2.521 554 V HA 0.142 4.249 4.120 -0.023 0.000 0.286 554 V C 0.692 176.638 176.094 -0.248 0.000 1.034 554 V CA 0.303 62.409 62.300 -0.324 0.000 1.045 554 V CB 0.244 31.872 31.823 -0.326 0.000 0.974 554 V HN 0.846 nan 8.190 nan 0.000 0.480 555 I N 4.393 124.797 120.570 -0.277 0.000 4.240 555 I HA 0.806 4.963 4.170 -0.023 0.000 0.331 555 I C 0.508 176.510 176.117 -0.192 0.000 1.381 555 I CA 0.194 61.368 61.300 -0.210 0.000 1.136 555 I CB 0.370 38.243 38.000 -0.211 0.000 1.137 555 I HN 0.775 nan 8.210 nan 0.000 0.411 556 G N -0.154 108.506 108.800 -0.232 0.000 2.356 556 G HA2 0.590 4.537 3.960 -0.023 0.000 0.294 556 G HA3 0.590 4.537 3.960 -0.023 0.000 0.294 556 G C -1.130 173.687 174.900 -0.137 0.000 1.423 556 G CA -0.175 44.834 45.100 -0.151 0.000 0.806 556 G HN 0.521 nan 8.290 nan 0.000 0.527 557 G N -1.458 107.369 108.800 0.045 0.000 2.328 557 G HA2 0.587 4.533 3.960 -0.023 0.000 0.295 557 G HA3 0.587 4.533 3.960 -0.023 0.000 0.295 557 G C -1.934 173.223 174.900 0.429 0.000 1.413 557 G CA -0.562 44.646 45.100 0.180 0.000 0.817 557 G HN 1.028 nan 8.290 nan 0.000 0.546 558 I N 0.353 121.175 120.570 0.420 0.000 2.497 558 I HA 0.328 4.484 4.170 -0.023 0.000 0.284 558 I C -0.237 176.123 176.117 0.404 0.000 1.060 558 I CA -0.656 60.855 61.300 0.352 0.000 1.071 558 I CB 1.956 40.107 38.000 0.252 0.000 1.216 558 I HN 0.622 nan 8.210 nan 0.000 0.442 559 C N 8.281 127.718 119.300 0.228 0.000 2.435 559 C HA 0.729 5.175 4.460 -0.023 0.000 0.375 559 C C -0.243 174.838 174.990 0.152 0.000 1.281 559 C CA -0.316 58.781 59.018 0.132 0.000 1.963 559 C CB -0.797 26.969 27.740 0.043 0.000 2.490 559 C HN 0.636 nan 8.230 nan 0.000 0.557 560 F N 4.589 124.583 119.950 0.074 0.000 2.613 560 F HA 0.697 5.211 4.527 -0.020 0.000 0.310 560 F C -0.671 175.155 175.800 0.043 0.000 1.085 560 F CA -1.161 56.878 58.000 0.064 0.000 0.945 560 F CB 0.957 39.987 39.000 0.050 0.000 1.298 560 F HN 0.389 nan 8.300 nan 0.000 0.455 561 R N 4.018 124.585 120.500 0.111 0.000 2.371 561 R HA 0.456 4.782 4.340 -0.023 0.000 0.312 561 R C -1.331 174.873 176.300 -0.159 0.000 0.980 561 R CA -0.801 55.117 56.100 -0.302 0.000 0.867 561 R CB 1.213 31.143 30.300 -0.618 0.000 1.163 561 R HN 1.014 nan 8.270 nan 0.000 0.492 562 M N 4.345 123.869 119.600 -0.125 0.000 2.228 562 M HA 0.237 4.703 4.480 -0.023 0.000 0.351 562 M C -0.502 175.518 176.300 -0.465 0.000 1.233 562 M CA 0.535 55.812 55.300 -0.037 0.000 1.129 562 M CB 0.539 33.191 32.600 0.087 0.000 1.604 562 M HN 0.335 nan 8.290 nan 0.000 0.457 563 F N 3.776 123.607 119.950 -0.199 0.000 2.550 563 F HA 0.292 4.805 4.527 -0.023 0.000 0.348 563 F C -1.592 174.019 175.800 -0.314 0.000 1.219 563 F CA -1.586 56.184 58.000 -0.383 0.000 1.203 563 F CB 0.278 38.742 39.000 -0.892 0.000 1.436 563 F HN 0.435 nan 8.300 nan 0.000 0.541 564 P HA -0.216 nan 4.420 nan 0.000 0.214 564 P C 1.581 178.879 177.300 -0.002 0.000 1.169 564 P CA 1.672 64.764 63.100 -0.014 0.000 0.908 564 P CB 0.305 31.993 31.700 -0.020 0.000 0.791 565 S N 0.426 116.130 115.700 0.006 0.000 2.389 565 S HA -0.226 4.231 4.470 -0.023 0.000 0.229 565 S C 1.917 176.534 174.600 0.029 0.000 1.048 565 S CA 1.781 59.995 58.200 0.023 0.000 1.117 565 S CB -1.216 62.007 63.200 0.038 0.000 1.020 565 S HN 0.242 nan 8.310 nan 0.000 0.430 566 Q N 0.421 120.224 119.800 0.005 0.000 2.515 566 Q HA 0.263 4.589 4.340 -0.023 0.000 0.214 566 Q C 1.144 177.227 176.000 0.139 0.000 0.971 566 Q CA 0.524 56.369 55.803 0.070 0.000 0.952 566 Q CB -0.725 28.079 28.738 0.109 0.000 0.999 566 Q HN 0.649 nan 8.270 nan 0.000 0.524 567 G N 0.786 109.616 108.800 0.050 0.000 2.323 567 G HA2 -0.255 3.691 3.960 -0.023 0.000 0.292 567 G HA3 -0.255 3.691 3.960 -0.023 0.000 0.292 567 G C -0.292 174.745 174.900 0.228 0.000 1.040 567 G CA 0.747 45.914 45.100 0.111 0.000 0.942 567 G HN 0.419 nan 8.290 nan 0.000 0.506 568 F N -2.788 117.276 119.950 0.190 0.000 2.773 568 F HA 0.815 5.327 4.527 -0.025 0.000 0.314 568 F C -0.649 175.363 175.800 0.353 0.000 1.160 568 F CA -1.174 56.950 58.000 0.207 0.000 0.920 568 F CB 0.845 39.931 39.000 0.144 0.000 1.323 568 F HN 0.126 nan 8.300 nan 0.000 0.457 569 T N 1.052 116.024 114.554 0.698 0.000 2.861 569 T HA 0.316 4.652 4.350 -0.023 0.000 0.287 569 T C -1.418 173.675 174.700 0.655 0.000 1.003 569 T CA -0.537 61.940 62.100 0.628 0.000 0.977 569 T CB 1.720 70.891 68.868 0.505 0.000 0.996 569 T HN 0.769 nan 8.240 nan 0.000 0.448 570 E N 3.258 123.844 120.200 0.643 0.000 2.167 570 E HA 0.328 4.665 4.350 -0.023 0.000 0.284 570 E C -0.628 176.146 176.600 0.291 0.000 1.016 570 E CA -0.408 56.280 56.400 0.480 0.000 0.817 570 E CB 0.564 30.626 29.700 0.604 0.000 1.080 570 E HN 0.523 nan 8.360 nan 0.000 0.397 571 I N 6.283 126.950 120.570 0.161 0.000 2.287 571 I HA 0.031 4.187 4.170 -0.023 0.000 0.290 571 I C 1.030 177.160 176.117 0.022 0.000 1.069 571 I CA -0.397 60.951 61.300 0.080 0.000 1.237 571 I CB 1.051 39.069 38.000 0.029 0.000 1.418 571 I HN 0.529 nan 8.210 nan 0.000 0.481 572 V N 6.610 126.476 119.914 -0.080 0.000 2.302 572 V HA -0.043 4.063 4.120 -0.023 0.000 0.243 572 V C 0.262 175.936 176.094 -0.700 0.000 1.036 572 V CA 1.364 63.389 62.300 -0.458 0.000 1.020 572 V CB -0.434 30.957 31.823 -0.720 0.000 0.657 572 V HN 0.418 nan 8.190 nan 0.000 0.453 573 F N -1.275 118.511 119.950 -0.273 0.000 2.588 573 F HA 0.691 5.205 4.527 -0.021 0.000 0.310 573 F C -0.505 175.028 175.800 -0.445 0.000 1.082 573 F CA -1.393 56.276 58.000 -0.552 0.000 0.929 573 F CB 1.376 39.594 39.000 -1.303 0.000 1.254 573 F HN -0.123 nan 8.300 nan 0.000 0.455 574 C N 2.123 121.392 119.300 -0.051 0.000 2.551 574 C HA 0.974 5.420 4.460 -0.023 0.000 0.332 574 C C -0.476 174.562 174.990 0.080 0.000 1.139 574 C CA -0.867 58.176 59.018 0.042 0.000 1.328 574 C CB 0.648 28.352 27.740 -0.060 0.000 1.903 574 C HN 1.109 nan 8.230 nan 0.000 0.459 575 A N 2.435 125.380 122.820 0.208 0.000 2.599 575 A HA 0.872 5.179 4.320 -0.023 0.000 0.294 575 A C -1.816 175.805 177.584 0.061 0.000 1.055 575 A CA -0.386 51.727 52.037 0.126 0.000 0.683 575 A CB 0.946 20.099 19.000 0.256 0.000 1.278 575 A HN 0.792 nan 8.150 nan 0.000 0.412 576 V N 1.287 121.201 119.914 -0.000 0.000 2.789 576 V HA 0.662 4.768 4.120 -0.023 0.000 0.311 576 V C 0.622 176.713 176.094 -0.006 0.000 1.073 576 V CA -0.027 62.270 62.300 -0.005 0.000 0.921 576 V CB 2.273 34.116 31.823 0.033 0.000 1.009 576 V HN 1.335 nan 8.190 nan 0.000 0.426 577 T N 0.965 115.508 114.554 -0.019 0.000 2.932 577 T HA 0.085 4.421 4.350 -0.023 0.000 0.312 577 T C 1.368 176.075 174.700 0.012 0.000 1.071 577 T CA 0.300 62.397 62.100 -0.006 0.000 1.128 577 T CB 0.871 69.728 68.868 -0.018 0.000 0.984 577 T HN 0.618 nan 8.240 nan 0.000 0.549 578 S N 2.188 117.894 115.700 0.010 0.000 2.389 578 S HA -0.216 4.240 4.470 -0.023 0.000 0.231 578 S C 1.950 176.557 174.600 0.010 0.000 1.052 578 S CA 1.855 60.058 58.200 0.005 0.000 1.053 578 S CB -0.709 62.488 63.200 -0.005 0.000 0.886 578 S HN 0.909 nan 8.310 nan 0.000 0.456 579 N N 0.707 119.414 118.700 0.012 0.000 2.512 579 N HA -0.050 4.676 4.740 -0.023 0.000 0.183 579 N C 1.040 176.576 175.510 0.043 0.000 1.073 579 N CA 0.616 53.677 53.050 0.018 0.000 0.911 579 N CB 0.088 38.581 38.487 0.011 0.000 0.964 579 N HN 0.244 nan 8.380 nan 0.000 0.447 580 E N -0.466 119.774 120.200 0.066 0.000 2.526 580 E HA 0.114 4.451 4.350 -0.023 0.000 0.208 580 E C -0.169 176.517 176.600 0.143 0.000 0.997 580 E CA -0.024 56.466 56.400 0.151 0.000 0.961 580 E CB 0.317 30.136 29.700 0.198 0.000 1.030 580 E HN 0.534 nan 8.360 nan 0.000 0.483 581 Q N 0.198 120.037 119.800 0.066 0.000 2.492 581 Q HA 0.151 4.478 4.340 -0.023 0.000 0.238 581 Q C 0.521 176.519 176.000 -0.004 0.000 1.045 581 Q CA 0.011 55.834 55.803 0.033 0.000 0.934 581 Q CB 1.234 29.979 28.738 0.011 0.000 1.276 581 Q HN -0.153 nan 8.270 nan 0.000 0.521 582 V N 0.474 120.378 119.914 -0.016 0.000 5.658 582 V HA -0.289 3.817 4.120 -0.023 0.000 0.312 582 V C 0.218 176.263 176.094 -0.080 0.000 0.480 582 V CA 1.736 64.017 62.300 -0.032 0.000 0.684 582 V CB -1.860 29.952 31.823 -0.018 0.000 0.426 582 V HN 0.927 nan 8.190 nan 0.000 1.241 583 K N -0.611 119.696 120.400 -0.155 0.000 2.554 583 K HA 0.487 4.793 4.320 -0.023 0.000 0.211 583 K C 1.385 177.788 176.600 -0.330 0.000 1.226 583 K CA 0.414 56.526 56.287 -0.291 0.000 1.025 583 K CB 1.584 33.783 32.500 -0.502 0.000 1.021 583 K HN 0.953 nan 8.250 nan 0.000 0.600 584 G N 0.936 109.629 108.800 -0.179 0.000 2.213 584 G HA2 -0.328 3.618 3.960 -0.023 0.000 0.236 584 G HA3 -0.328 3.618 3.960 -0.023 0.000 0.236 584 G C 0.632 175.573 174.900 0.067 0.000 0.991 584 G CA 0.180 45.214 45.100 -0.111 0.000 0.629 584 G HN 0.174 nan 8.290 nan 0.000 0.517 585 Y N 1.004 121.443 120.300 0.233 0.000 2.207 585 Y HA 0.016 4.552 4.550 -0.024 0.000 0.287 585 Y C 2.910 178.943 175.900 0.222 0.000 1.156 585 Y CA 1.620 59.898 58.100 0.296 0.000 1.182 585 Y CB -1.037 37.499 38.460 0.127 0.000 0.979 585 Y HN 0.316 nan 8.280 nan 0.000 0.521 586 G N -1.375 107.593 108.800 0.280 0.000 2.422 586 G HA2 -0.200 3.746 3.960 -0.023 0.000 0.218 586 G HA3 -0.200 3.746 3.960 -0.023 0.000 0.218 586 G C 1.761 176.864 174.900 0.339 0.000 1.140 586 G CA 1.488 46.724 45.100 0.227 0.000 0.775 586 G HN 0.361 nan 8.290 nan 0.000 0.545 587 T N 0.310 114.984 114.554 0.200 0.000 2.701 587 T HA -0.053 4.283 4.350 -0.023 0.000 0.263 587 T C 2.115 176.856 174.700 0.068 0.000 1.040 587 T CA 1.113 63.245 62.100 0.052 0.000 1.147 587 T CB -0.365 68.428 68.868 -0.125 0.000 0.865 587 T HN 0.353 nan 8.240 nan 0.000 0.426 588 H N 1.079 120.285 119.070 0.226 0.000 2.352 588 H HA 0.005 4.548 4.556 -0.022 0.000 0.299 588 H C 2.415 177.890 175.328 0.245 0.000 1.097 588 H CA 1.055 57.236 56.048 0.223 0.000 1.311 588 H CB -0.633 29.363 29.762 0.391 0.000 1.377 588 H HN 0.274 nan 8.280 nan 0.000 0.504 589 L N -0.199 121.314 121.223 0.482 0.000 1.989 589 L HA -0.231 4.095 4.340 -0.023 0.000 0.211 589 L C 2.755 179.802 176.870 0.295 0.000 1.071 589 L CA 1.269 56.370 54.840 0.436 0.000 0.749 589 L CB -0.273 41.999 42.059 0.355 0.000 0.890 589 L HN 0.202 nan 8.230 nan 0.000 0.431 590 M N 0.110 119.859 119.600 0.248 0.000 2.117 590 M HA -0.206 4.261 4.480 -0.023 0.000 0.262 590 M C 1.811 178.230 176.300 0.198 0.000 1.065 590 M CA 1.854 57.272 55.300 0.197 0.000 1.114 590 M CB -0.691 31.987 32.600 0.130 0.000 1.361 590 M HN 0.187 nan 8.290 nan 0.000 0.408 591 N N -1.493 117.303 118.700 0.160 0.000 2.025 591 N HA -0.259 4.467 4.740 -0.023 0.000 0.194 591 N C 1.819 177.411 175.510 0.136 0.000 1.044 591 N CA 1.507 54.633 53.050 0.127 0.000 0.851 591 N CB -0.444 38.097 38.487 0.091 0.000 1.036 591 N HN 0.474 nan 8.380 nan 0.000 0.422 592 H N 1.186 120.263 119.070 0.011 0.000 2.352 592 H HA -0.022 4.521 4.556 -0.022 0.000 0.299 592 H C 2.030 177.416 175.328 0.097 0.000 1.097 592 H CA 1.140 57.158 56.048 -0.050 0.000 1.311 592 H CB -0.335 29.245 29.762 -0.303 0.000 1.377 592 H HN 0.133 nan 8.280 nan 0.000 0.504 593 L N 0.436 121.702 121.223 0.071 0.000 2.141 593 L HA -0.128 4.198 4.340 -0.023 0.000 0.209 593 L C 1.870 178.952 176.870 0.353 0.000 1.094 593 L CA 1.630 56.532 54.840 0.103 0.000 0.763 593 L CB -0.513 41.572 42.059 0.043 0.000 0.908 593 L HN 0.360 nan 8.230 nan 0.000 0.437 594 K N -0.297 120.287 120.400 0.307 0.000 2.002 594 K HA -0.240 4.066 4.320 -0.023 0.000 0.209 594 K C 1.900 178.579 176.600 0.133 0.000 1.048 594 K CA 1.480 57.910 56.287 0.238 0.000 0.930 594 K CB -0.032 32.551 32.500 0.138 0.000 0.714 594 K HN 0.068 nan 8.250 nan 0.000 0.438 595 E N 0.525 120.770 120.200 0.076 0.000 2.118 595 E HA -0.219 4.118 4.350 -0.023 0.000 0.195 595 E C 1.726 178.341 176.600 0.024 0.000 0.992 595 E CA 1.250 57.664 56.400 0.023 0.000 0.804 595 E CB -0.319 29.384 29.700 0.006 0.000 0.741 595 E HN 0.327 nan 8.360 nan 0.000 0.458 596 Y N 0.069 120.305 120.300 -0.106 0.000 2.207 596 Y HA -0.253 4.282 4.550 -0.024 0.000 0.287 596 Y C 2.152 178.028 175.900 -0.039 0.000 1.156 596 Y CA 2.260 60.298 58.100 -0.103 0.000 1.182 596 Y CB -0.074 38.288 38.460 -0.163 0.000 0.979 596 Y HN 0.265 nan 8.280 nan 0.000 0.521 597 H N -0.995 118.151 119.070 0.127 0.000 2.448 597 H HA 0.004 4.547 4.556 -0.023 0.000 0.292 597 H C 2.312 177.616 175.328 -0.040 0.000 1.035 597 H CA 1.473 57.561 56.048 0.067 0.000 1.349 597 H CB 0.142 29.948 29.762 0.074 0.000 1.425 597 H HN 0.389 nan 8.280 nan 0.000 0.539 598 I N 1.040 121.622 120.570 0.019 0.000 2.394 598 I HA -0.235 3.921 4.170 -0.023 0.000 0.251 598 I C 2.621 178.691 176.117 -0.079 0.000 1.136 598 I CA 1.048 62.323 61.300 -0.042 0.000 1.425 598 I CB -0.108 37.862 38.000 -0.050 0.000 1.079 598 I HN 0.108 nan 8.210 nan 0.000 0.425 599 K N 0.273 120.592 120.400 -0.134 0.000 2.148 599 K HA -0.187 4.119 4.320 -0.023 0.000 0.204 599 K C 1.821 178.227 176.600 -0.323 0.000 1.050 599 K CA 1.326 57.469 56.287 -0.240 0.000 0.942 599 K CB -0.014 32.289 32.500 -0.328 0.000 0.724 599 K HN 0.396 nan 8.250 nan 0.000 0.446 600 H N 0.058 118.984 119.070 -0.241 0.000 2.539 600 H HA -0.004 4.538 4.556 -0.025 0.000 0.269 600 H C -0.298 174.964 175.328 -0.110 0.000 0.980 600 H CA 0.876 56.800 56.048 -0.208 0.000 1.152 600 H CB 0.289 29.873 29.762 -0.296 0.000 1.407 600 H HN 0.384 nan 8.280 nan 0.000 0.564 601 D N 0.526 120.926 120.400 -0.001 0.000 2.775 601 D HA -0.172 4.454 4.640 -0.023 0.000 0.235 601 D C -0.850 175.469 176.300 0.032 0.000 1.120 601 D CA 0.247 54.249 54.000 0.003 0.000 0.708 601 D CB -1.649 39.149 40.800 -0.002 0.000 1.084 601 D HN 0.380 nan 8.370 nan 0.000 0.434 602 I N 0.942 121.544 120.570 0.053 0.000 2.439 602 I HA 0.227 4.383 4.170 -0.023 0.000 0.283 602 I C 0.703 176.820 176.117 -0.000 0.000 1.023 602 I CA -0.750 60.602 61.300 0.086 0.000 1.100 602 I CB 1.482 39.617 38.000 0.225 0.000 1.238 602 I HN 0.000 nan 8.210 nan 0.000 0.445 603 L N 5.745 126.937 121.223 -0.051 0.000 3.017 603 L HA 0.375 4.701 4.340 -0.023 0.000 0.255 603 L C -0.207 176.534 176.870 -0.216 0.000 1.247 603 L CA 0.062 54.807 54.840 -0.159 0.000 1.038 603 L CB -0.374 41.621 42.059 -0.106 0.000 1.380 603 L HN 0.540 nan 8.230 nan 0.000 0.548 604 N N 0.207 118.803 118.700 -0.173 0.000 2.310 604 N HA 0.430 5.156 4.740 -0.023 0.000 0.292 604 N C -1.504 174.015 175.510 0.014 0.000 1.049 604 N CA -0.335 52.649 53.050 -0.111 0.000 0.849 604 N CB 2.489 41.014 38.487 0.063 0.000 1.532 604 N HN -0.186 nan 8.380 nan 0.000 0.479 605 F N 1.946 121.820 119.950 -0.126 0.000 2.467 605 F HA 0.546 5.063 4.527 -0.017 0.000 0.336 605 F C 0.009 175.761 175.800 -0.080 0.000 1.123 605 F CA -0.724 57.233 58.000 -0.073 0.000 0.964 605 F CB 1.110 40.030 39.000 -0.133 0.000 1.136 605 F HN 0.141 nan 8.300 nan 0.000 0.447 606 L N 2.860 124.192 121.223 0.182 0.000 2.362 606 L HA 0.723 5.049 4.340 -0.023 0.000 0.275 606 L C -0.105 176.740 176.870 -0.041 0.000 0.998 606 L CA -0.388 54.393 54.840 -0.098 0.000 0.820 606 L CB 2.452 44.238 42.059 -0.454 0.000 1.270 606 L HN 0.588 nan 8.230 nan 0.000 0.415 607 T N 0.752 115.205 114.554 -0.168 0.000 2.853 607 T HA 0.470 4.806 4.350 -0.023 0.000 0.311 607 T C -1.708 172.757 174.700 -0.392 0.000 1.307 607 T CA -0.333 61.635 62.100 -0.220 0.000 1.019 607 T CB 1.065 69.731 68.868 -0.336 0.000 1.264 607 T HN 0.268 nan 8.240 nan 0.000 0.497 608 Y N 2.239 122.446 120.300 -0.155 0.000 2.717 608 Y HA 0.611 5.151 4.550 -0.017 0.000 0.329 608 Y C 0.820 176.605 175.900 -0.193 0.000 1.017 608 Y CA -0.613 57.423 58.100 -0.105 0.000 1.275 608 Y CB 0.648 39.161 38.460 0.088 0.000 1.109 608 Y HN 0.807 nan 8.280 nan 0.000 0.511 609 A N 2.719 125.408 122.820 -0.217 0.000 2.477 609 A HA 0.168 4.474 4.320 -0.023 0.000 0.246 609 A C -0.040 177.542 177.584 -0.002 0.000 1.078 609 A CA -0.312 51.594 52.037 -0.219 0.000 0.770 609 A CB 0.119 18.933 19.000 -0.310 0.000 1.011 609 A HN 0.744 nan 8.150 nan 0.000 0.494 610 D N 1.056 121.496 120.400 0.065 0.000 2.312 610 D HA 0.242 4.868 4.640 -0.023 0.000 0.248 610 D C 1.155 177.490 176.300 0.058 0.000 1.086 610 D CA -0.184 53.870 54.000 0.091 0.000 0.948 610 D CB 0.661 41.547 40.800 0.143 0.000 1.162 610 D HN 0.631 nan 8.370 nan 0.000 0.446 611 E N 0.869 121.052 120.200 -0.029 0.000 2.136 611 E HA -0.316 4.020 4.350 -0.023 0.000 0.208 611 E C 1.127 177.524 176.600 -0.339 0.000 1.035 611 E CA 1.648 57.894 56.400 -0.256 0.000 0.838 611 E CB -0.355 29.035 29.700 -0.517 0.000 0.748 611 E HN 0.629 nan 8.360 nan 0.000 0.459 612 Y N -0.687 119.652 120.300 0.065 0.000 2.490 612 Y HA 0.227 4.763 4.550 -0.022 0.000 0.281 612 Y C 1.950 177.907 175.900 0.095 0.000 1.174 612 Y CA 0.356 58.495 58.100 0.066 0.000 1.295 612 Y CB 0.125 38.613 38.460 0.046 0.000 1.062 612 Y HN 0.068 nan 8.280 nan 0.000 0.522 613 A N 0.037 122.993 122.820 0.226 0.000 1.956 613 A HA 0.046 4.353 4.320 -0.023 0.000 0.212 613 A C 1.999 179.798 177.584 0.358 0.000 1.188 613 A CA 0.376 52.597 52.037 0.307 0.000 0.675 613 A CB -0.647 18.597 19.000 0.406 0.000 0.845 613 A HN 0.386 nan 8.150 nan 0.000 0.455 614 I N 0.529 121.235 120.570 0.226 0.000 2.161 614 I HA -0.388 3.768 4.170 -0.023 0.000 0.246 614 I C 2.594 178.820 176.117 0.182 0.000 1.048 614 I CA 1.586 62.992 61.300 0.177 0.000 1.314 614 I CB -0.713 37.328 38.000 0.067 0.000 1.014 614 I HN 0.396 nan 8.210 nan 0.000 0.418 615 G N -0.564 108.323 108.800 0.145 0.000 2.422 615 G HA2 -0.321 3.625 3.960 -0.023 0.000 0.218 615 G HA3 -0.321 3.625 3.960 -0.023 0.000 0.218 615 G C 1.543 176.512 174.900 0.116 0.000 1.146 615 G CA 0.956 46.124 45.100 0.113 0.000 0.769 615 G HN 0.440 nan 8.290 nan 0.000 0.547 616 Y N 0.821 121.125 120.300 0.006 0.000 2.133 616 Y HA -0.014 4.524 4.550 -0.019 0.000 0.287 616 Y C 2.410 178.198 175.900 -0.187 0.000 1.134 616 Y CA 1.407 59.430 58.100 -0.127 0.000 1.133 616 Y CB -0.492 37.811 38.460 -0.261 0.000 0.987 616 Y HN 0.157 nan 8.280 nan 0.000 0.502 617 F N 0.625 120.440 119.950 -0.225 0.000 2.171 617 F HA -0.155 4.357 4.527 -0.026 0.000 0.300 617 F C 2.425 178.149 175.800 -0.127 0.000 1.090 617 F CA 1.861 59.606 58.000 -0.425 0.000 1.293 617 F CB -0.583 38.142 39.000 -0.459 0.000 1.013 617 F HN 0.003 nan 8.300 nan 0.000 0.486 618 K N 0.930 121.402 120.400 0.121 0.000 2.032 618 K HA -0.202 4.104 4.320 -0.023 0.000 0.209 618 K C 1.895 178.515 176.600 0.035 0.000 1.048 618 K CA 1.391 57.740 56.287 0.103 0.000 0.927 618 K CB -0.244 32.302 32.500 0.076 0.000 0.712 618 K HN -0.182 nan 8.250 nan 0.000 0.441 619 K N 0.205 120.578 120.400 -0.045 0.000 2.504 619 K HA -0.001 4.305 4.320 -0.023 0.000 0.195 619 K C 0.992 177.521 176.600 -0.119 0.000 1.036 619 K CA 0.877 57.119 56.287 -0.074 0.000 0.984 619 K CB 0.251 32.703 32.500 -0.079 0.000 0.788 619 K HN 0.194 nan 8.250 nan 0.000 0.488 620 Q N -1.588 118.127 119.800 -0.142 0.000 2.247 620 Q HA 0.267 4.593 4.340 -0.023 0.000 0.211 620 Q C 0.770 176.859 176.000 0.148 0.000 0.861 620 Q CA 0.677 56.434 55.803 -0.077 0.000 0.949 620 Q CB 1.229 29.796 28.738 -0.285 0.000 1.115 620 Q HN 0.349 nan 8.270 nan 0.000 0.507 621 G N 0.471 109.363 108.800 0.153 0.000 2.179 621 G HA2 -0.224 3.722 3.960 -0.023 0.000 0.220 621 G HA3 -0.224 3.722 3.960 -0.023 0.000 0.220 621 G C -0.190 174.786 174.900 0.127 0.000 0.990 621 G CA -0.490 44.675 45.100 0.108 0.000 0.646 621 G HN 0.188 nan 8.290 nan 0.000 0.517 622 F N 1.394 121.370 119.950 0.043 0.000 2.410 622 F HA 0.734 5.255 4.527 -0.009 0.000 0.334 622 F C 0.906 176.715 175.800 0.015 0.000 1.134 622 F CA 0.068 58.103 58.000 0.058 0.000 1.227 622 F CB 1.849 40.936 39.000 0.145 0.000 1.194 622 F HN 0.095 nan 8.300 nan 0.000 0.571 623 S N 0.738 116.512 115.700 0.124 0.000 2.541 623 S HA 0.408 4.864 4.470 -0.023 0.000 0.271 623 S C 0.357 174.962 174.600 0.009 0.000 1.133 623 S CA -0.881 57.350 58.200 0.051 0.000 0.876 623 S CB 1.350 64.553 63.200 0.005 0.000 1.105 623 S HN 0.490 nan 8.310 nan 0.000 0.470 624 K N 1.850 122.249 120.400 -0.000 0.000 2.147 624 K HA 0.058 4.364 4.320 -0.023 0.000 0.205 624 K C 1.073 177.649 176.600 -0.042 0.000 1.049 624 K CA 1.590 57.860 56.287 -0.029 0.000 0.936 624 K CB -0.731 31.760 32.500 -0.015 0.000 0.722 624 K HN 0.772 nan 8.250 nan 0.000 0.446 625 E N 1.360 121.542 120.200 -0.030 0.000 2.081 625 E HA 0.397 4.733 4.350 -0.023 0.000 0.270 625 E C 0.063 176.635 176.600 -0.047 0.000 1.180 625 E CA 0.344 56.726 56.400 -0.030 0.000 0.926 625 E CB -1.507 28.180 29.700 -0.022 0.000 1.035 625 E HN 0.381 nan 8.360 nan 0.000 0.418 626 I N 1.481 122.021 120.570 -0.050 0.000 2.581 626 I HA 0.592 4.749 4.170 -0.023 0.000 0.285 626 I C 1.527 177.625 176.117 -0.032 0.000 1.129 626 I CA 0.372 61.634 61.300 -0.063 0.000 1.397 626 I CB -0.444 37.535 38.000 -0.035 0.000 1.399 626 I HN 0.895 nan 8.210 nan 0.000 0.537 627 K N 5.479 125.848 120.400 -0.052 0.000 2.437 627 K HA 0.632 4.938 4.320 -0.023 0.000 0.198 627 K C 0.223 176.817 176.600 -0.010 0.000 1.024 627 K CA 0.760 57.026 56.287 -0.034 0.000 1.148 627 K CB -0.119 32.348 32.500 -0.055 0.000 0.860 627 K HN 1.130 nan 8.250 nan 0.000 0.515 628 I N 0.105 120.687 120.570 0.021 0.000 2.533 628 I HA 0.432 4.588 4.170 -0.023 0.000 0.290 628 I C -2.959 173.243 176.117 0.142 0.000 1.056 628 I CA -2.693 58.650 61.300 0.073 0.000 1.057 628 I CB 2.663 40.707 38.000 0.073 0.000 1.240 628 I HN -0.039 nan 8.210 nan 0.000 0.423 629 P HA 0.109 nan 4.420 nan 0.000 0.266 629 P C -0.253 176.905 177.300 -0.235 0.000 1.193 629 P CA 0.012 63.089 63.100 -0.038 0.000 0.770 629 P CB 0.530 32.204 31.700 -0.042 0.000 0.836 630 K N 1.132 121.298 120.400 -0.389 0.000 2.155 630 K HA -0.098 4.208 4.320 -0.023 0.000 0.203 630 K C 2.121 178.315 176.600 -0.677 0.000 1.052 630 K CA 1.818 57.583 56.287 -0.870 0.000 0.948 630 K CB -0.850 31.383 32.500 -0.445 0.000 0.728 630 K HN 0.628 nan 8.250 nan 0.000 0.448 631 T N 1.236 115.591 114.554 -0.333 0.000 2.929 631 T HA -0.127 4.209 4.350 -0.023 0.000 0.271 631 T C 1.883 176.490 174.700 -0.155 0.000 1.085 631 T CA 1.161 63.141 62.100 -0.199 0.000 1.125 631 T CB -0.065 68.738 68.868 -0.108 0.000 0.874 631 T HN -0.100 nan 8.240 nan 0.000 0.494 632 K N -0.093 120.209 120.400 -0.164 0.000 2.211 632 K HA 0.090 4.397 4.320 -0.023 0.000 0.201 632 K C 1.903 178.584 176.600 0.135 0.000 1.052 632 K CA 1.127 57.428 56.287 0.024 0.000 0.973 632 K CB -0.025 32.546 32.500 0.118 0.000 0.766 632 K HN 0.847 nan 8.250 nan 0.000 0.466 633 Y N -1.091 119.165 120.300 -0.075 0.000 2.594 633 Y HA 0.258 4.791 4.550 -0.030 0.000 0.283 633 Y C 0.822 176.646 175.900 -0.128 0.000 1.140 633 Y CA -0.790 57.172 58.100 -0.230 0.000 1.261 633 Y CB -0.633 37.364 38.460 -0.771 0.000 1.358 633 Y HN -0.373 nan 8.280 nan 0.000 0.513 634 V N 3.159 122.882 119.914 -0.318 0.000 2.484 634 V HA 0.294 4.400 4.120 -0.023 0.000 0.276 634 V C 0.814 176.874 176.094 -0.056 0.000 0.976 634 V CA 1.513 63.750 62.300 -0.106 0.000 1.141 634 V CB -0.545 31.144 31.823 -0.224 0.000 0.975 634 V HN 0.908 nan 8.190 nan 0.000 0.466 635 G N 2.793 111.597 108.800 0.008 0.000 4.329 635 G HA2 0.160 4.106 3.960 -0.023 0.000 0.132 635 G HA3 0.160 4.106 3.960 -0.023 0.000 0.132 635 G C 0.306 175.225 174.900 0.031 0.000 1.654 635 G CA 0.552 45.657 45.100 0.008 0.000 0.966 635 G HN 0.795 nan 8.290 nan 0.000 0.310 636 Y N 0.538 120.849 120.300 0.020 0.000 2.734 636 Y HA 0.784 5.320 4.550 -0.023 0.000 0.278 636 Y C 0.228 176.175 175.900 0.078 0.000 1.108 636 Y CA -0.226 57.919 58.100 0.075 0.000 1.211 636 Y CB 0.163 38.720 38.460 0.162 0.000 1.182 636 Y HN 0.451 nan 8.280 nan 0.000 0.547 637 I N 1.888 122.495 120.570 0.061 0.000 2.390 637 I HA 0.430 4.586 4.170 -0.023 0.000 0.283 637 I C -0.371 175.833 176.117 0.144 0.000 1.016 637 I CA -1.300 60.082 61.300 0.136 0.000 1.151 637 I CB 1.128 39.190 38.000 0.103 0.000 1.293 637 I HN 0.249 nan 8.210 nan 0.000 0.458 638 K N 5.741 126.212 120.400 0.117 0.000 2.491 638 K HA -0.041 4.265 4.320 -0.023 0.000 0.279 638 K C -0.819 175.619 176.600 -0.271 0.000 1.026 638 K CA 0.388 56.591 56.287 -0.139 0.000 1.070 638 K CB 0.216 32.545 32.500 -0.284 0.000 0.887 638 K HN 0.595 nan 8.250 nan 0.000 0.481 639 D N 3.967 124.099 120.400 -0.446 0.000 2.467 639 D HA 0.100 4.726 4.640 -0.023 0.000 0.220 639 D C -0.908 174.892 176.300 -0.833 0.000 1.103 639 D CA -0.397 53.098 54.000 -0.842 0.000 0.886 639 D CB -0.109 40.409 40.800 -0.469 0.000 1.025 639 D HN 0.293 nan 8.370 nan 0.000 0.514 640 Y N 1.440 121.346 120.300 -0.656 0.000 2.605 640 Y HA 0.089 4.625 4.550 -0.025 0.000 0.336 640 Y C 1.203 176.926 175.900 -0.295 0.000 1.111 640 Y CA -0.334 57.570 58.100 -0.327 0.000 1.422 640 Y CB 0.423 38.794 38.460 -0.148 0.000 1.193 640 Y HN 0.238 nan 8.280 nan 0.000 0.526 641 E N 2.130 122.272 120.200 -0.095 0.000 2.502 641 E HA 0.027 4.363 4.350 -0.023 0.000 0.261 641 E C 1.282 177.881 176.600 -0.001 0.000 0.974 641 E CA 1.032 57.394 56.400 -0.063 0.000 0.936 641 E CB 0.470 30.141 29.700 -0.048 0.000 0.926 641 E HN 0.951 nan 8.360 nan 0.000 0.459 642 G N 1.414 110.216 108.800 0.004 0.000 2.179 642 G HA2 -0.286 3.660 3.960 -0.023 0.000 0.260 642 G HA3 -0.286 3.660 3.960 -0.023 0.000 0.260 642 G C 0.433 175.366 174.900 0.055 0.000 0.977 642 G CA 0.344 45.462 45.100 0.030 0.000 0.641 642 G HN 0.825 nan 8.290 nan 0.000 0.533 643 A N -0.313 122.553 122.820 0.077 0.000 2.295 643 A HA 0.796 5.102 4.320 -0.023 0.000 0.318 643 A C 0.362 178.084 177.584 0.228 0.000 1.134 643 A CA 0.591 52.720 52.037 0.153 0.000 0.827 643 A CB 0.916 20.051 19.000 0.225 0.000 1.136 643 A HN 0.666 nan 8.150 nan 0.000 0.493 644 T N 2.687 117.340 114.554 0.164 0.000 2.781 644 T HA 0.354 4.690 4.350 -0.023 0.000 0.305 644 T C -0.060 174.634 174.700 -0.010 0.000 1.001 644 T CA -0.223 61.934 62.100 0.095 0.000 0.950 644 T CB 0.225 69.103 68.868 0.016 0.000 0.955 644 T HN 0.554 nan 8.240 nan 0.000 0.471 645 L N 5.361 126.527 121.223 -0.094 0.000 2.540 645 L HA 0.365 4.691 4.340 -0.023 0.000 0.276 645 L C -0.464 176.200 176.870 -0.344 0.000 1.212 645 L CA 0.884 55.373 54.840 -0.585 0.000 0.893 645 L CB -0.425 41.243 42.059 -0.651 0.000 1.138 645 L HN 0.655 nan 8.230 nan 0.000 0.491 646 M N 3.960 123.343 119.600 -0.362 0.000 2.575 646 M HA 0.692 5.158 4.480 -0.023 0.000 0.284 646 M C -0.001 176.239 176.300 -0.099 0.000 1.253 646 M CA -0.492 54.709 55.300 -0.164 0.000 0.861 646 M CB 2.425 34.972 32.600 -0.090 0.000 1.733 646 M HN 0.715 nan 8.290 nan 0.000 0.462 647 G N -0.103 108.669 108.800 -0.047 0.000 2.680 647 G HA2 0.753 4.699 3.960 -0.023 0.000 0.290 647 G HA3 0.753 4.699 3.960 -0.023 0.000 0.290 647 G C -2.220 172.462 174.900 -0.362 0.000 1.355 647 G CA -0.588 44.420 45.100 -0.154 0.000 0.903 647 G HN 0.871 nan 8.290 nan 0.000 0.474 648 C N 0.779 119.752 119.300 -0.544 0.000 2.871 648 C HA 0.688 5.134 4.460 -0.023 0.000 0.378 648 C C -0.807 173.925 174.990 -0.430 0.000 1.052 648 C CA -0.796 57.816 59.018 -0.676 0.000 1.250 648 C CB 0.545 27.391 27.740 -1.490 0.000 1.689 648 C HN 0.943 nan 8.230 nan 0.000 0.506 649 E N 6.415 126.431 120.200 -0.307 0.000 2.175 649 E HA 0.651 4.987 4.350 -0.023 0.000 0.278 649 E C -0.704 175.745 176.600 -0.251 0.000 0.969 649 E CA -0.679 55.573 56.400 -0.247 0.000 0.796 649 E CB 1.161 30.767 29.700 -0.157 0.000 1.104 649 E HN 0.686 nan 8.360 nan 0.000 0.395 650 L N 2.443 123.497 121.223 -0.282 0.000 2.479 650 L HA 0.220 4.546 4.340 -0.023 0.000 0.248 650 L C 1.026 177.810 176.870 -0.144 0.000 1.205 650 L CA -0.853 53.845 54.840 -0.238 0.000 0.817 650 L CB 0.167 42.052 42.059 -0.290 0.000 1.162 650 L HN 0.657 nan 8.230 nan 0.000 0.486 651 N N 1.130 119.764 118.700 -0.110 0.000 2.332 651 N HA 0.171 4.897 4.740 -0.023 0.000 0.285 651 N C -1.558 173.912 175.510 -0.066 0.000 1.292 651 N CA -0.739 52.266 53.050 -0.075 0.000 0.947 651 N CB -0.448 38.006 38.487 -0.056 0.000 1.084 651 N HN 0.417 nan 8.380 nan 0.000 0.529 652 P HA -0.022 nan 4.420 nan 0.000 0.212 652 P C 0.437 177.709 177.300 -0.048 0.000 1.180 652 P CA 1.934 65.007 63.100 -0.045 0.000 0.906 652 P CB 0.317 31.996 31.700 -0.036 0.000 0.782 653 R N 0.000 120.474 120.500 -0.044 0.000 2.786 653 R HA 0.000 4.326 4.340 -0.023 0.000 0.208 653 R CA 0.000 nan 56.100 nan 0.000 0.921 653 R CB 0.000 nan 30.300 nan 0.000 0.687 653 R HN 0.000 nan 8.270 nan 0.000 0.535