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 1ow1_1_A DATA FIRST_RESID 3495 DATA SEQUENCE PVDMVQLLKK YPIVWQGLLA LKNDTAAVQL HFVSGNNVLA HRSLPLSXXX DATA SEQUENCE PPLRIAQRMR LEATQLEGVA RRMTVETDYC LLLALPCGRD QEDVVSQTES DATA SEQUENCE LKAAFITYLQ AKQAAGIINV PNPGSNQPAY VLQIFPPCEF SESHLSRLAP DATA SEQUENCE DLLASISNIS PHLMIVIASV 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 3495 P HA 0.000 nan 4.420 nan 0.000 0.216 3495 P C 0.000 177.299 177.300 -0.002 0.000 1.155 3495 P CA 0.000 63.100 63.100 0.000 0.000 0.800 3495 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3496 V N -1.371 118.541 119.914 -0.003 0.000 3.160 3496 V HA 0.963 5.090 4.120 0.011 0.000 0.310 3496 V C -1.482 174.607 176.094 -0.009 0.000 1.181 3496 V CA -0.485 61.811 62.300 -0.006 0.000 1.047 3496 V CB 2.783 34.602 31.823 -0.008 0.000 1.068 3496 V HN 0.498 nan 8.190 nan 0.000 0.441 3497 D N 0.588 120.981 120.400 -0.011 0.000 2.570 3497 D HA 0.593 5.240 4.640 0.011 0.000 0.244 3497 D C -0.830 175.457 176.300 -0.022 0.000 1.178 3497 D CA -0.659 53.331 54.000 -0.017 0.000 0.881 3497 D CB 2.080 42.877 40.800 -0.007 0.000 1.453 3497 D HN 0.620 nan 8.370 nan 0.000 0.447 3498 M N 1.924 121.504 119.600 -0.034 0.000 2.274 3498 M HA 0.201 4.687 4.480 0.011 0.000 0.344 3498 M C 1.135 177.426 176.300 -0.016 0.000 1.161 3498 M CA -0.450 54.830 55.300 -0.032 0.000 1.126 3498 M CB 1.354 33.920 32.600 -0.056 0.000 1.522 3498 M HN 0.289 nan 8.290 nan 0.000 0.461 3499 V N 1.205 121.113 119.914 -0.009 0.000 2.379 3499 V HA -0.155 3.972 4.120 0.011 0.000 0.245 3499 V C 0.940 177.037 176.094 0.005 0.000 1.044 3499 V CA 1.543 63.842 62.300 -0.001 0.000 1.036 3499 V CB -0.294 31.529 31.823 -0.000 0.000 0.664 3499 V HN 0.750 nan 8.190 nan 0.000 0.453 3500 Q N -0.206 119.597 119.800 0.005 0.000 2.314 3500 Q HA 0.264 4.610 4.340 0.011 0.000 0.259 3500 Q C 0.700 176.715 176.000 0.025 0.000 0.951 3500 Q CA -0.434 55.379 55.803 0.017 0.000 0.909 3500 Q CB 1.889 30.639 28.738 0.019 0.000 1.236 3500 Q HN 0.190 nan 8.270 nan 0.000 0.444 3501 L N 3.813 125.065 121.223 0.048 0.000 2.043 3501 L HA -0.231 4.115 4.340 0.011 0.000 0.212 3501 L C 1.621 178.576 176.870 0.141 0.000 1.075 3501 L CA 1.931 56.831 54.840 0.101 0.000 0.752 3501 L CB -0.236 41.887 42.059 0.106 0.000 0.891 3501 L HN 0.740 nan 8.230 nan 0.000 0.432 3502 L N -1.007 120.280 121.223 0.108 0.000 2.265 3502 L HA -0.167 4.180 4.340 0.011 0.000 0.215 3502 L C 2.371 179.324 176.870 0.138 0.000 1.117 3502 L CA 0.698 55.626 54.840 0.146 0.000 0.782 3502 L CB -0.701 41.433 42.059 0.125 0.000 0.914 3502 L HN 0.225 nan 8.230 nan 0.000 0.441 3503 K N 0.405 120.845 120.400 0.067 0.000 2.228 3503 K HA -0.104 4.222 4.320 0.011 0.000 0.202 3503 K C 1.981 178.570 176.600 -0.018 0.000 1.051 3503 K CA 0.792 57.098 56.287 0.031 0.000 0.960 3503 K CB 0.034 32.538 32.500 0.008 0.000 0.743 3503 K HN 0.237 nan 8.250 nan 0.000 0.458 3504 K N -0.165 120.175 120.400 -0.100 0.000 2.228 3504 K HA -0.068 4.258 4.320 0.011 0.000 0.202 3504 K C -0.159 176.129 176.600 -0.520 0.000 1.051 3504 K CA 0.874 56.948 56.287 -0.354 0.000 0.960 3504 K CB 0.278 32.459 32.500 -0.532 0.000 0.743 3504 K HN 0.014 nan 8.250 nan 0.000 0.458 3505 Y N 1.984 122.358 120.300 0.124 0.000 2.787 3505 Y HA 0.308 4.857 4.550 -0.001 0.000 0.352 3505 Y C -2.395 173.682 175.900 0.294 0.000 1.027 3505 Y CA -2.748 55.462 58.100 0.183 0.000 1.219 3505 Y CB 0.988 39.504 38.460 0.093 0.000 1.110 3505 Y HN 0.060 nan 8.280 nan 0.000 0.614 3506 P HA 0.068 nan 4.420 nan 0.000 0.271 3506 P C 0.015 177.413 177.300 0.165 0.000 1.218 3506 P CA 0.133 63.366 63.100 0.222 0.000 0.780 3506 P CB 1.725 33.499 31.700 0.124 0.000 0.901 3507 I N 2.773 123.339 120.570 -0.006 0.000 2.471 3507 I HA -0.021 4.155 4.170 0.011 0.000 0.286 3507 I C 1.663 177.774 176.117 -0.010 0.000 1.079 3507 I CA -0.010 61.191 61.300 -0.164 0.000 1.398 3507 I CB 0.970 38.827 38.000 -0.238 0.000 1.403 3507 I HN 0.214 nan 8.210 nan 0.000 0.530 3508 V N 3.024 122.977 119.914 0.064 0.000 3.605 3508 V HA 0.342 4.469 4.120 0.011 0.000 0.284 3508 V C -0.280 175.944 176.094 0.217 0.000 1.386 3508 V CA -0.324 62.045 62.300 0.115 0.000 1.053 3508 V CB -0.235 31.671 31.823 0.139 0.000 0.857 3508 V HN 0.798 nan 8.190 nan 0.000 0.436 3509 W N 0.641 121.923 121.300 -0.031 0.000 3.479 3509 W HA 0.640 5.305 4.660 0.008 0.000 0.304 3509 W C -1.424 175.072 176.519 -0.039 0.000 1.243 3509 W CA -0.321 57.011 57.345 -0.022 0.000 1.202 3509 W CB 1.521 30.980 29.460 -0.003 0.000 1.346 3509 W HN 0.090 nan 8.180 nan 0.000 0.539 3510 Q N 3.874 123.221 119.800 -0.755 0.000 2.289 3510 Q HA 0.675 5.021 4.340 0.011 0.000 0.270 3510 Q C -0.505 174.716 176.000 -1.299 0.000 1.038 3510 Q CA -0.178 55.212 55.803 -0.690 0.000 0.812 3510 Q CB 2.086 30.597 28.738 -0.380 0.000 1.300 3510 Q HN 0.860 nan 8.270 nan 0.000 0.427 3511 G N 2.136 110.321 108.800 -1.025 0.000 2.364 3511 G HA2 0.319 4.286 3.960 0.011 0.000 0.286 3511 G HA3 0.319 4.286 3.960 0.011 0.000 0.286 3511 G C -1.925 172.869 174.900 -0.177 0.000 1.241 3511 G CA -0.796 43.826 45.100 -0.796 0.000 0.887 3511 G HN 0.499 nan 8.290 nan 0.000 0.484 3512 L N 0.589 121.853 121.223 0.068 0.000 2.346 3512 L HA 0.654 5.000 4.340 0.011 0.000 0.274 3512 L C -0.351 176.657 176.870 0.230 0.000 1.007 3512 L CA -0.797 54.119 54.840 0.127 0.000 0.818 3512 L CB 1.879 43.984 42.059 0.077 0.000 1.284 3512 L HN 0.304 nan 8.230 nan 0.000 0.424 3513 L N 2.138 123.435 121.223 0.123 0.000 2.334 3513 L HA 0.844 5.191 4.340 0.011 0.000 0.275 3513 L C -0.077 176.952 176.870 0.264 0.000 1.036 3513 L CA -0.556 54.360 54.840 0.127 0.000 0.807 3513 L CB 1.849 43.856 42.059 -0.086 0.000 1.231 3513 L HN 0.700 nan 8.230 nan 0.000 0.438 3514 A N 2.899 125.915 122.820 0.326 0.000 2.414 3514 A HA 0.841 5.168 4.320 0.011 0.000 0.306 3514 A C -1.576 176.112 177.584 0.174 0.000 1.054 3514 A CA -0.418 51.794 52.037 0.292 0.000 0.724 3514 A CB 1.932 21.014 19.000 0.138 0.000 1.267 3514 A HN 0.506 nan 8.150 nan 0.000 0.418 3515 L N 2.121 123.295 121.223 -0.082 0.000 2.528 3515 L HA 0.522 4.868 4.340 0.011 0.000 0.267 3515 L C 0.179 176.839 176.870 -0.350 0.000 0.961 3515 L CA 0.012 54.644 54.840 -0.346 0.000 0.866 3515 L CB 0.726 42.296 42.059 -0.815 0.000 1.248 3515 L HN 1.040 nan 8.230 nan 0.000 0.404 3516 K N 2.300 122.548 120.400 -0.253 0.000 1.791 3516 K HA -0.259 4.068 4.320 0.011 0.000 0.140 3516 K C -0.004 176.516 176.600 -0.133 0.000 1.312 3516 K CA 1.731 57.895 56.287 -0.204 0.000 0.382 3516 K CB -0.777 31.556 32.500 -0.277 0.000 0.635 3516 K HN 0.771 nan 8.250 nan 0.000 0.838 3517 N N 2.312 120.938 118.700 -0.123 0.000 2.276 3517 N HA 0.089 4.835 4.740 0.011 0.000 0.212 3517 N C -0.889 174.592 175.510 -0.049 0.000 1.127 3517 N CA 0.528 53.537 53.050 -0.068 0.000 0.834 3517 N CB 0.137 38.592 38.487 -0.053 0.000 1.014 3517 N HN 0.258 nan 8.380 nan 0.000 0.491 3518 D N 0.303 120.655 120.400 -0.079 0.000 2.269 3518 D HA 0.357 5.004 4.640 0.011 0.000 0.244 3518 D C 0.448 176.831 176.300 0.139 0.000 0.992 3518 D CA -0.092 53.904 54.000 -0.007 0.000 0.894 3518 D CB 2.218 42.964 40.800 -0.091 0.000 1.248 3518 D HN 0.053 nan 8.370 nan 0.000 0.468 3519 T N -2.773 111.928 114.554 0.245 0.000 2.896 3519 T HA 0.803 5.159 4.350 0.011 0.000 0.297 3519 T C -1.122 173.727 174.700 0.248 0.000 1.108 3519 T CA -0.964 61.312 62.100 0.293 0.000 1.004 3519 T CB 2.067 71.021 68.868 0.144 0.000 1.159 3519 T HN 0.458 nan 8.240 nan 0.000 0.499 3520 A N 0.758 123.608 122.820 0.050 0.000 2.465 3520 A HA 0.849 5.175 4.320 0.011 0.000 0.292 3520 A C -0.293 177.231 177.584 -0.100 0.000 1.041 3520 A CA -0.645 51.324 52.037 -0.114 0.000 0.718 3520 A CB 1.091 19.811 19.000 -0.468 0.000 1.266 3520 A HN 1.605 nan 8.150 nan 0.000 0.403 3521 A N 1.656 124.447 122.820 -0.049 0.000 2.362 3521 A HA 0.680 5.006 4.320 0.011 0.000 0.276 3521 A C 0.304 177.870 177.584 -0.030 0.000 1.153 3521 A CA 0.249 52.264 52.037 -0.035 0.000 0.813 3521 A CB -0.107 18.874 19.000 -0.033 0.000 1.081 3521 A HN 2.250 nan 8.150 nan 0.000 0.507 3522 V N 0.426 120.342 119.914 0.003 0.000 3.159 3522 V HA 0.724 4.851 4.120 0.011 0.000 0.308 3522 V C -0.872 175.264 176.094 0.070 0.000 1.190 3522 V CA -0.899 61.431 62.300 0.049 0.000 1.037 3522 V CB 1.630 33.502 31.823 0.082 0.000 1.060 3522 V HN 0.863 nan 8.190 nan 0.000 0.437 3523 Q N 1.596 121.451 119.800 0.092 0.000 2.353 3523 Q HA 0.702 5.049 4.340 0.011 0.000 0.268 3523 Q C -1.478 174.595 176.000 0.122 0.000 1.045 3523 Q CA -0.668 55.167 55.803 0.054 0.000 0.811 3523 Q CB 2.728 31.446 28.738 -0.033 0.000 1.305 3523 Q HN 0.743 nan 8.270 nan 0.000 0.447 3524 L N 3.058 124.376 121.223 0.158 0.000 2.282 3524 L HA 0.446 4.793 4.340 0.011 0.000 0.288 3524 L C -0.238 176.673 176.870 0.067 0.000 1.033 3524 L CA -0.690 54.261 54.840 0.184 0.000 0.807 3524 L CB 0.705 42.914 42.059 0.251 0.000 1.209 3524 L HN 0.496 nan 8.230 nan 0.000 0.423 3525 H N 3.059 122.226 119.070 0.162 0.000 2.489 3525 H HA 0.180 4.744 4.556 0.013 0.000 0.322 3525 H C -0.707 174.748 175.328 0.213 0.000 1.091 3525 H CA -0.544 55.614 56.048 0.183 0.000 1.291 3525 H CB 2.196 32.041 29.762 0.138 0.000 1.436 3525 H HN 0.392 nan 8.280 nan 0.000 0.480 3526 F N 3.895 123.981 119.950 0.225 0.000 2.504 3526 F HA 0.039 4.570 4.527 0.006 0.000 0.369 3526 F C 0.202 176.168 175.800 0.276 0.000 1.082 3526 F CA -0.080 58.029 58.000 0.182 0.000 1.216 3526 F CB 0.411 39.482 39.000 0.118 0.000 1.108 3526 F HN 0.241 nan 8.300 nan 0.000 0.554 3527 V N 3.550 123.134 119.914 -0.550 0.000 2.806 3527 V HA 0.191 4.318 4.120 0.011 0.000 0.239 3527 V C 0.311 176.052 176.094 -0.589 0.000 1.113 3527 V CA 1.089 63.206 62.300 -0.305 0.000 1.137 3527 V CB 0.080 31.785 31.823 -0.197 0.000 0.865 3527 V HN 0.866 nan 8.190 nan 0.000 0.482 3528 S N -2.062 113.103 115.700 -0.891 0.000 2.636 3528 S HA 0.705 5.182 4.470 0.011 0.000 0.266 3528 S C -0.172 174.159 174.600 -0.449 0.000 1.147 3528 S CA 0.237 58.114 58.200 -0.537 0.000 0.815 3528 S CB 1.436 64.592 63.200 -0.072 0.000 1.119 3528 S HN 1.687 nan 8.310 nan 0.000 0.470 3529 G N 1.514 110.143 108.800 -0.284 0.000 2.466 3529 G HA2 -0.048 3.919 3.960 0.011 0.000 0.218 3529 G HA3 -0.048 3.919 3.960 0.011 0.000 0.218 3529 G C -0.904 173.951 174.900 -0.076 0.000 1.237 3529 G CA -0.090 44.637 45.100 -0.622 0.000 0.954 3529 G HN 1.231 nan 8.290 nan 0.000 0.580 3530 N N 1.651 120.273 118.700 -0.130 0.000 2.485 3530 N HA 0.285 5.032 4.740 0.011 0.000 0.243 3530 N C 1.468 177.007 175.510 0.048 0.000 0.987 3530 N CA 0.267 53.313 53.050 -0.006 0.000 0.940 3530 N CB 0.678 39.151 38.487 -0.022 0.000 1.122 3530 N HN 0.691 nan 8.380 nan 0.000 0.509 3531 N N 2.685 121.361 118.700 -0.040 0.000 2.364 3531 N HA -0.154 4.593 4.740 0.011 0.000 0.183 3531 N C 1.136 176.606 175.510 -0.066 0.000 1.022 3531 N CA 0.930 53.888 53.050 -0.152 0.000 0.883 3531 N CB -0.082 38.046 38.487 -0.598 0.000 0.965 3531 N HN 0.201 nan 8.380 nan 0.000 0.438 3532 V N 0.897 120.782 119.914 -0.048 0.000 2.490 3532 V HA -0.175 3.952 4.120 0.011 0.000 0.250 3532 V C 2.305 178.395 176.094 -0.007 0.000 1.061 3532 V CA 1.278 63.580 62.300 0.003 0.000 1.064 3532 V CB -0.699 31.133 31.823 0.015 0.000 0.670 3532 V HN 0.394 nan 8.190 nan 0.000 0.461 3533 L N 0.093 121.295 121.223 -0.035 0.000 2.131 3533 L HA -0.138 4.208 4.340 0.011 0.000 0.210 3533 L C 2.711 179.459 176.870 -0.203 0.000 1.092 3533 L CA 1.376 56.129 54.840 -0.145 0.000 0.759 3533 L CB -0.820 41.228 42.059 -0.019 0.000 0.903 3533 L HN 0.375 nan 8.230 nan 0.000 0.435 3534 A N -0.226 122.553 122.820 -0.069 0.000 1.898 3534 A HA -0.274 4.052 4.320 0.011 0.000 0.216 3534 A C 2.149 179.693 177.584 -0.066 0.000 1.181 3534 A CA 1.798 53.801 52.037 -0.058 0.000 0.620 3534 A CB -0.759 18.265 19.000 0.041 0.000 0.819 3534 A HN 0.518 nan 8.150 nan 0.000 0.442 3535 H N 0.054 119.063 119.070 -0.101 0.000 2.319 3535 H HA -0.057 4.506 4.556 0.011 0.000 0.299 3535 H C 2.080 177.340 175.328 -0.114 0.000 1.092 3535 H CA 2.202 58.205 56.048 -0.075 0.000 1.302 3535 H CB -0.150 29.574 29.762 -0.063 0.000 1.373 3535 H HN 0.428 nan 8.280 nan 0.000 0.497 3536 R N -0.340 119.915 120.500 -0.407 0.000 2.193 3536 R HA 0.002 4.348 4.340 0.011 0.000 0.213 3536 R C 2.284 178.288 176.300 -0.493 0.000 1.055 3536 R CA 1.120 56.920 56.100 -0.500 0.000 0.995 3536 R CB 0.115 30.169 30.300 -0.410 0.000 0.893 3536 R HN 0.510 nan 8.270 nan 0.000 0.459 3537 S N -0.273 115.125 115.700 -0.505 0.000 2.497 3537 S HA 0.162 4.639 4.470 0.011 0.000 0.218 3537 S C 0.820 175.270 174.600 -0.251 0.000 1.023 3537 S CA -0.299 57.669 58.200 -0.387 0.000 0.913 3537 S CB 0.186 63.144 63.200 -0.402 0.000 0.800 3537 S HN 0.011 nan 8.310 nan 0.000 0.505 3538 L N 2.392 123.459 121.223 -0.260 0.000 2.357 3538 L HA 0.528 4.874 4.340 0.011 0.000 0.273 3538 L C -2.362 174.454 176.870 -0.091 0.000 1.080 3538 L CA -2.442 52.221 54.840 -0.295 0.000 0.803 3538 L CB 0.612 42.370 42.059 -0.502 0.000 1.174 3538 L HN 0.028 nan 8.230 nan 0.000 0.443 3539 P HA 0.086 nan 4.420 nan 0.000 0.274 3539 P C -0.982 176.513 177.300 0.325 0.000 1.260 3539 P CA -0.659 62.542 63.100 0.168 0.000 0.793 3539 P CB 0.253 32.086 31.700 0.222 0.000 1.048 3540 L N -1.343 120.002 121.223 0.202 0.000 2.514 3540 L HA 0.243 4.589 4.340 0.011 0.000 0.280 3540 L C 0.572 177.536 176.870 0.157 0.000 1.223 3540 L CA 0.373 55.308 54.840 0.159 0.000 0.864 3540 L CB -1.003 41.102 42.059 0.076 0.000 1.118 3540 L HN 0.177 nan 8.230 nan 0.000 0.494 3546 P HA 0.220 nan 4.420 nan 0.000 0.274 3546 P C -0.627 176.757 177.300 0.139 0.000 1.246 3546 P CA -0.436 62.750 63.100 0.142 0.000 0.795 3546 P CB 1.063 32.837 31.700 0.124 0.000 1.006 3547 L N 1.860 123.187 121.223 0.173 0.000 2.515 3547 L HA 0.156 4.503 4.340 0.011 0.000 0.281 3547 L C 1.148 178.067 176.870 0.082 0.000 1.131 3547 L CA -0.205 54.683 54.840 0.080 0.000 0.905 3547 L CB -0.178 41.871 42.059 -0.016 0.000 1.246 3547 L HN 0.420 nan 8.230 nan 0.000 0.463 3548 R N 5.042 125.578 120.500 0.058 0.000 2.254 3548 R HA 0.428 4.775 4.340 0.011 0.000 0.318 3548 R C -0.610 175.710 176.300 0.034 0.000 1.031 3548 R CA -0.576 55.557 56.100 0.055 0.000 0.905 3548 R CB 0.780 31.100 30.300 0.034 0.000 1.050 3548 R HN 0.549 nan 8.270 nan 0.000 0.456 3549 I N 4.899 125.494 120.570 0.042 0.000 2.291 3549 I HA 0.180 4.356 4.170 0.011 0.000 0.292 3549 I C 0.662 176.767 176.117 -0.021 0.000 1.064 3549 I CA 0.033 61.344 61.300 0.018 0.000 1.269 3549 I CB 1.627 39.654 38.000 0.045 0.000 1.418 3549 I HN 0.802 nan 8.210 nan 0.000 0.485 3550 A N 5.653 128.463 122.820 -0.017 0.000 2.419 3550 A HA 0.303 4.630 4.320 0.011 0.000 0.233 3550 A C 0.616 178.190 177.584 -0.016 0.000 1.217 3550 A CA 0.134 52.156 52.037 -0.025 0.000 0.944 3550 A CB 0.395 19.384 19.000 -0.019 0.000 1.025 3550 A HN 0.694 nan 8.150 nan 0.000 0.524 3551 Q N -0.372 119.422 119.800 -0.011 0.000 2.528 3551 Q HA 0.655 5.002 4.340 0.011 0.000 0.289 3551 Q C -0.938 175.057 176.000 -0.009 0.000 1.091 3551 Q CA -1.032 54.765 55.803 -0.010 0.000 0.797 3551 Q CB 2.206 30.933 28.738 -0.017 0.000 1.466 3551 Q HN 0.564 nan 8.270 nan 0.000 0.436 3552 R N 0.242 120.733 120.500 -0.016 0.000 2.707 3552 R HA 0.698 5.045 4.340 0.011 0.000 0.272 3552 R C -1.431 174.830 176.300 -0.066 0.000 1.011 3552 R CA -0.850 55.229 56.100 -0.036 0.000 0.893 3552 R CB 1.773 32.074 30.300 0.001 0.000 1.233 3552 R HN 0.620 nan 8.270 nan 0.000 0.464 3553 M N 2.016 121.550 119.600 -0.109 0.000 2.465 3553 M HA 0.477 4.964 4.480 0.011 0.000 0.316 3553 M C -0.963 175.266 176.300 -0.118 0.000 1.121 3553 M CA -0.882 54.350 55.300 -0.113 0.000 0.934 3553 M CB 2.275 34.787 32.600 -0.147 0.000 1.692 3553 M HN 0.675 nan 8.290 nan 0.000 0.444 3554 R N 3.278 123.725 120.500 -0.087 0.000 2.543 3554 R HA 0.274 4.621 4.340 0.011 0.000 0.277 3554 R C -0.501 175.755 176.300 -0.072 0.000 1.074 3554 R CA -0.117 55.939 56.100 -0.075 0.000 1.076 3554 R CB 0.365 30.633 30.300 -0.054 0.000 0.993 3554 R HN 0.708 nan 8.270 nan 0.000 0.459 3555 L N 3.645 124.836 121.223 -0.053 0.000 2.533 3555 L HA 0.125 4.472 4.340 0.011 0.000 0.239 3555 L C 0.173 177.034 176.870 -0.015 0.000 1.376 3555 L CA 0.406 55.233 54.840 -0.021 0.000 1.240 3555 L CB -0.607 41.468 42.059 0.027 0.000 1.487 3555 L HN 0.562 nan 8.230 nan 0.000 0.419 3556 E N -0.431 119.751 120.200 -0.029 0.000 2.316 3556 E HA 0.521 4.878 4.350 0.011 0.000 0.258 3556 E C 0.742 177.334 176.600 -0.014 0.000 0.952 3556 E CA -0.271 56.120 56.400 -0.016 0.000 0.818 3556 E CB 1.702 31.390 29.700 -0.019 0.000 1.260 3556 E HN 0.248 nan 8.360 nan 0.000 0.416 3557 A N 0.522 123.342 122.820 0.000 0.000 1.870 3557 A HA -0.310 4.017 4.320 0.011 0.000 0.219 3557 A C 2.172 179.759 177.584 0.004 0.000 1.286 3557 A CA 3.377 55.419 52.037 0.009 0.000 0.682 3557 A CB -1.849 17.157 19.000 0.011 0.000 0.844 3557 A HN 0.805 nan 8.150 nan 0.000 0.460 3558 T N -2.921 111.631 114.554 -0.002 0.000 2.788 3558 T HA -0.178 4.179 4.350 0.011 0.000 0.268 3558 T C 1.825 176.517 174.700 -0.014 0.000 1.044 3558 T CA 1.772 63.870 62.100 -0.003 0.000 1.139 3558 T CB -0.422 68.443 68.868 -0.004 0.000 0.867 3558 T HN 0.510 nan 8.240 nan 0.000 0.454 3559 Q N 1.107 120.890 119.800 -0.030 0.000 2.050 3559 Q HA 0.159 4.505 4.340 0.011 0.000 0.202 3559 Q C 2.415 178.372 176.000 -0.072 0.000 0.980 3559 Q CA 1.412 57.186 55.803 -0.048 0.000 0.840 3559 Q CB -0.633 28.068 28.738 -0.063 0.000 0.898 3559 Q HN 0.495 nan 8.270 nan 0.000 0.424 3560 L N 0.248 121.409 121.223 -0.103 0.000 2.093 3560 L HA -0.178 4.168 4.340 0.011 0.000 0.208 3560 L C 2.111 178.965 176.870 -0.027 0.000 1.085 3560 L CA 1.137 55.849 54.840 -0.213 0.000 0.755 3560 L CB -0.381 41.551 42.059 -0.211 0.000 0.904 3560 L HN 0.302 nan 8.230 nan 0.000 0.435 3561 E N 0.159 120.375 120.200 0.026 0.000 2.110 3561 E HA -0.173 4.184 4.350 0.011 0.000 0.193 3561 E C 2.230 178.859 176.600 0.048 0.000 0.988 3561 E CA 1.058 57.496 56.400 0.063 0.000 0.804 3561 E CB -0.268 29.457 29.700 0.041 0.000 0.745 3561 E HN 0.549 nan 8.360 nan 0.000 0.458 3562 G N 0.641 109.452 108.800 0.019 0.000 2.422 3562 G HA2 -0.220 3.747 3.960 0.011 0.000 0.218 3562 G HA3 -0.220 3.747 3.960 0.011 0.000 0.218 3562 G C 1.713 176.630 174.900 0.028 0.000 1.146 3562 G CA 0.697 45.807 45.100 0.017 0.000 0.769 3562 G HN 0.120 nan 8.290 nan 0.000 0.547 3563 V N 1.525 121.455 119.914 0.027 0.000 2.307 3563 V HA -0.087 4.039 4.120 0.011 0.000 0.245 3563 V C 3.319 179.453 176.094 0.067 0.000 1.045 3563 V CA 1.897 64.233 62.300 0.060 0.000 1.024 3563 V CB -0.884 30.977 31.823 0.064 0.000 0.651 3563 V HN 0.451 nan 8.190 nan 0.000 0.449 3564 A N 0.161 123.064 122.820 0.138 0.000 1.940 3564 A HA -0.282 4.045 4.320 0.011 0.000 0.219 3564 A C 2.401 179.993 177.584 0.013 0.000 1.176 3564 A CA 2.164 54.261 52.037 0.100 0.000 0.631 3564 A CB -0.619 18.523 19.000 0.235 0.000 0.814 3564 A HN 0.509 nan 8.150 nan 0.000 0.446 3565 R N -0.250 120.268 120.500 0.031 0.000 2.091 3565 R HA -0.129 4.217 4.340 0.011 0.000 0.238 3565 R C 2.105 178.408 176.300 0.005 0.000 1.136 3565 R CA 1.727 57.838 56.100 0.019 0.000 0.959 3565 R CB -0.225 30.091 30.300 0.026 0.000 0.856 3565 R HN 0.520 nan 8.270 nan 0.000 0.437 3566 R N -0.448 120.054 120.500 0.004 0.000 2.316 3566 R HA 0.029 4.376 4.340 0.011 0.000 0.202 3566 R C 1.488 177.770 176.300 -0.031 0.000 1.029 3566 R CA 0.825 56.940 56.100 0.025 0.000 1.018 3566 R CB 0.079 30.414 30.300 0.059 0.000 0.888 3566 R HN 0.308 nan 8.270 nan 0.000 0.471 3567 M N -0.010 119.463 119.600 -0.213 0.000 2.431 3567 M HA 0.036 4.522 4.480 0.011 0.000 0.237 3567 M C 1.288 177.388 176.300 -0.333 0.000 1.130 3567 M CA 0.515 55.427 55.300 -0.647 0.000 1.002 3567 M CB 0.593 32.707 32.600 -0.810 0.000 1.524 3567 M HN 0.090 nan 8.290 nan 0.000 0.482 3568 T N -2.643 111.863 114.554 -0.081 0.000 3.067 3568 T HA 0.123 4.480 4.350 0.011 0.000 0.261 3568 T C 0.586 175.336 174.700 0.083 0.000 1.110 3568 T CA 0.183 62.286 62.100 0.004 0.000 1.113 3568 T CB -0.055 68.823 68.868 0.017 0.000 0.917 3568 T HN 0.122 nan 8.240 nan 0.000 0.499 3569 V N 2.016 122.021 119.914 0.151 0.000 2.349 3569 V HA 0.303 4.430 4.120 0.011 0.000 0.284 3569 V C 0.806 177.091 176.094 0.318 0.000 1.014 3569 V CA -0.883 61.530 62.300 0.188 0.000 0.826 3569 V CB 1.492 33.395 31.823 0.133 0.000 1.009 3569 V HN 0.316 nan 8.190 nan 0.000 0.431 3570 E N 1.817 122.185 120.200 0.280 0.000 2.284 3570 E HA -0.242 4.115 4.350 0.011 0.000 0.200 3570 E C 1.905 178.500 176.600 -0.007 0.000 1.008 3570 E CA 1.815 58.310 56.400 0.158 0.000 0.829 3570 E CB 0.138 29.899 29.700 0.102 0.000 0.744 3570 E HN 0.967 nan 8.360 nan 0.000 0.491 3571 T N -1.934 112.663 114.554 0.071 0.000 3.067 3571 T HA -0.026 4.330 4.350 0.011 0.000 0.257 3571 T C 1.178 175.926 174.700 0.080 0.000 1.105 3571 T CA 0.492 62.621 62.100 0.050 0.000 1.104 3571 T CB 0.187 69.090 68.868 0.058 0.000 0.925 3571 T HN -0.041 nan 8.240 nan 0.000 0.498 3572 D N 0.488 120.976 120.400 0.146 0.000 2.349 3572 D HA 0.194 4.840 4.640 0.011 0.000 0.214 3572 D C 0.100 176.554 176.300 0.256 0.000 1.063 3572 D CA 0.117 54.226 54.000 0.181 0.000 0.847 3572 D CB 0.315 41.215 40.800 0.168 0.000 0.933 3572 D HN 0.695 nan 8.370 nan 0.000 0.513 3573 Y N -1.554 118.805 120.300 0.098 0.000 2.655 3573 Y HA 0.559 5.115 4.550 0.009 0.000 0.336 3573 Y C -1.480 174.487 175.900 0.111 0.000 1.154 3573 Y CA -1.542 56.617 58.100 0.098 0.000 1.055 3573 Y CB 1.431 39.931 38.460 0.066 0.000 1.295 3573 Y HN -0.185 nan 8.280 nan 0.000 0.465 3574 C N 3.816 123.127 119.300 0.018 0.000 2.516 3574 C HA 0.697 5.164 4.460 0.011 0.000 0.338 3574 C C -1.650 173.421 174.990 0.135 0.000 1.132 3574 C CA -0.680 58.314 59.018 -0.040 0.000 1.310 3574 C CB 0.351 28.141 27.740 0.083 0.000 1.898 3574 C HN 0.922 nan 8.230 nan 0.000 0.452 3575 L N 7.140 128.407 121.223 0.072 0.000 2.282 3575 L HA 0.790 5.136 4.340 0.011 0.000 0.288 3575 L C -0.922 175.946 176.870 -0.004 0.000 1.033 3575 L CA 0.040 54.942 54.840 0.104 0.000 0.807 3575 L CB 0.994 43.135 42.059 0.136 0.000 1.209 3575 L HN 0.680 nan 8.230 nan 0.000 0.423 3576 L N 5.101 126.364 121.223 0.067 0.000 2.341 3576 L HA 0.577 4.924 4.340 0.011 0.000 0.267 3576 L C -1.146 175.784 176.870 0.100 0.000 1.009 3576 L CA -0.991 53.903 54.840 0.089 0.000 0.819 3576 L CB 2.100 44.232 42.059 0.122 0.000 1.323 3576 L HN 0.481 nan 8.230 nan 0.000 0.425 3577 L N 2.064 123.361 121.223 0.123 0.000 2.305 3577 L HA 0.766 5.112 4.340 0.011 0.000 0.284 3577 L C -0.250 176.740 176.870 0.201 0.000 1.013 3577 L CA -0.118 54.794 54.840 0.121 0.000 0.819 3577 L CB 1.469 43.534 42.059 0.010 0.000 1.227 3577 L HN 0.673 nan 8.230 nan 0.000 0.417 3578 A N 6.614 129.547 122.820 0.188 0.000 2.274 3578 A HA 0.744 5.071 4.320 0.011 0.000 0.309 3578 A C -0.971 176.724 177.584 0.185 0.000 1.226 3578 A CA -0.431 51.718 52.037 0.187 0.000 0.853 3578 A CB 0.239 19.318 19.000 0.132 0.000 1.146 3578 A HN 0.742 nan 8.150 nan 0.000 0.518 3579 L N 4.024 125.364 121.223 0.195 0.000 2.370 3579 L HA 0.539 4.886 4.340 0.011 0.000 0.266 3579 L C -2.207 174.727 176.870 0.108 0.000 1.002 3579 L CA -2.331 52.601 54.840 0.153 0.000 0.818 3579 L CB 2.908 45.065 42.059 0.165 0.000 1.325 3579 L HN 0.511 nan 8.230 nan 0.000 0.418 3580 P HA 0.188 nan 4.420 nan 0.000 0.274 3580 P C -1.140 176.184 177.300 0.041 0.000 1.237 3580 P CA -0.366 62.756 63.100 0.038 0.000 0.793 3580 P CB 1.296 33.012 31.700 0.026 0.000 0.977 3581 C N -1.081 118.230 119.300 0.019 0.000 3.318 3581 C HA 1.011 5.478 4.460 0.011 0.000 0.322 3581 C C -0.138 174.851 174.990 -0.001 0.000 1.398 3581 C CA -0.341 58.685 59.018 0.012 0.000 1.339 3581 C CB 1.420 29.162 27.740 0.003 0.000 1.668 3581 C HN 0.790 nan 8.230 nan 0.000 0.462 3582 G N 0.224 109.022 108.800 -0.003 0.000 2.559 3582 G HA2 0.595 4.561 3.960 0.011 0.000 0.291 3582 G HA3 0.595 4.561 3.960 0.011 0.000 0.291 3582 G C -0.151 174.744 174.900 -0.009 0.000 1.424 3582 G CA -0.197 44.899 45.100 -0.007 0.000 0.786 3582 G HN 1.213 nan 8.290 nan 0.000 0.485 3583 R N -1.026 119.468 120.500 -0.010 0.000 2.153 3583 R HA 0.220 4.567 4.340 0.011 0.000 0.218 3583 R C 0.188 176.486 176.300 -0.005 0.000 1.072 3583 R CA 1.661 57.755 56.100 -0.010 0.000 0.990 3583 R CB -0.212 30.081 30.300 -0.012 0.000 0.889 3583 R HN 0.529 nan 8.270 nan 0.000 0.452 3584 D N -2.038 118.362 120.400 -0.001 0.000 2.677 3584 D HA -0.026 4.621 4.640 0.011 0.000 0.298 3584 D C 0.108 176.411 176.300 0.005 0.000 1.250 3584 D CA -0.829 53.172 54.000 0.002 0.000 0.888 3584 D CB 0.536 41.337 40.800 0.002 0.000 1.397 3584 D HN -0.150 nan 8.370 nan 0.000 0.461 3585 Q N 0.191 119.995 119.800 0.007 0.000 2.077 3585 Q HA -0.236 4.111 4.340 0.011 0.000 0.206 3585 Q C 1.669 177.675 176.000 0.010 0.000 0.989 3585 Q CA 2.616 58.425 55.803 0.009 0.000 0.853 3585 Q CB -0.263 28.480 28.738 0.009 0.000 0.907 3585 Q HN 0.670 nan 8.270 nan 0.000 0.418 3586 E N -0.736 119.470 120.200 0.009 0.000 2.077 3586 E HA -0.227 4.130 4.350 0.011 0.000 0.193 3586 E C 1.461 178.068 176.600 0.011 0.000 0.989 3586 E CA 1.401 57.807 56.400 0.010 0.000 0.800 3586 E CB -0.252 29.453 29.700 0.009 0.000 0.746 3586 E HN 0.496 nan 8.360 nan 0.000 0.452 3587 D N -0.503 119.902 120.400 0.009 0.000 2.117 3587 D HA -0.129 4.517 4.640 0.011 0.000 0.198 3587 D C 1.954 178.260 176.300 0.011 0.000 0.982 3587 D CA 1.040 55.045 54.000 0.008 0.000 0.828 3587 D CB 0.041 40.843 40.800 0.003 0.000 0.967 3587 D HN 0.074 nan 8.370 nan 0.000 0.464 3588 V N -0.108 119.812 119.914 0.011 0.000 2.332 3588 V HA -0.228 3.899 4.120 0.011 0.000 0.248 3588 V C 2.628 178.734 176.094 0.019 0.000 1.055 3588 V CA 1.333 63.641 62.300 0.014 0.000 1.038 3588 V CB -0.397 31.436 31.823 0.016 0.000 0.651 3588 V HN 0.148 nan 8.190 nan 0.000 0.450 3589 V N -0.739 119.186 119.914 0.019 0.000 2.343 3589 V HA -0.262 3.865 4.120 0.011 0.000 0.247 3589 V C 2.620 178.729 176.094 0.025 0.000 1.051 3589 V CA 2.399 64.713 62.300 0.022 0.000 1.036 3589 V CB -0.654 31.180 31.823 0.019 0.000 0.654 3589 V HN 0.585 nan 8.190 nan 0.000 0.451 3590 S N -1.141 114.573 115.700 0.023 0.000 2.368 3590 S HA -0.203 4.274 4.470 0.011 0.000 0.224 3590 S C 2.055 176.675 174.600 0.033 0.000 1.029 3590 S CA 1.267 59.484 58.200 0.028 0.000 0.988 3590 S CB -0.182 63.032 63.200 0.024 0.000 0.838 3590 S HN 0.586 nan 8.310 nan 0.000 0.462 3591 Q N 0.392 120.207 119.800 0.025 0.000 2.119 3591 Q HA -0.028 4.319 4.340 0.011 0.000 0.201 3591 Q C 2.278 178.291 176.000 0.022 0.000 0.972 3591 Q CA 1.473 57.288 55.803 0.020 0.000 0.847 3591 Q CB -1.222 27.519 28.738 0.006 0.000 0.903 3591 Q HN 0.517 nan 8.270 nan 0.000 0.433 3592 T N 1.250 115.821 114.554 0.027 0.000 2.777 3592 T HA -0.147 4.210 4.350 0.011 0.000 0.266 3592 T C 1.759 176.488 174.700 0.048 0.000 1.040 3592 T CA 1.510 63.630 62.100 0.034 0.000 1.141 3592 T CB -0.067 68.822 68.868 0.035 0.000 0.868 3592 T HN 0.261 nan 8.240 nan 0.000 0.444 3593 E N 1.436 121.665 120.200 0.049 0.000 2.110 3593 E HA -0.093 4.264 4.350 0.011 0.000 0.193 3593 E C 2.365 179.015 176.600 0.084 0.000 0.988 3593 E CA 1.439 57.874 56.400 0.058 0.000 0.804 3593 E CB -0.639 29.089 29.700 0.048 0.000 0.745 3593 E HN 0.319 nan 8.360 nan 0.000 0.458 3594 S N -0.887 114.869 115.700 0.094 0.000 2.356 3594 S HA -0.124 4.353 4.470 0.011 0.000 0.223 3594 S C 1.865 176.611 174.600 0.245 0.000 1.032 3594 S CA 1.170 59.464 58.200 0.157 0.000 1.005 3594 S CB -0.504 62.788 63.200 0.153 0.000 0.867 3594 S HN 0.360 nan 8.310 nan 0.000 0.449 3595 L N 1.700 123.002 121.223 0.133 0.000 2.042 3595 L HA -0.077 4.269 4.340 0.011 0.000 0.210 3595 L C 2.273 179.257 176.870 0.190 0.000 1.076 3595 L CA 1.922 56.824 54.840 0.102 0.000 0.749 3595 L CB -0.552 41.494 42.059 -0.021 0.000 0.893 3595 L HN 0.234 nan 8.230 nan 0.000 0.432 3596 K N -0.992 119.485 120.400 0.128 0.000 2.001 3596 K HA -0.057 4.270 4.320 0.011 0.000 0.208 3596 K C 2.049 178.722 176.600 0.122 0.000 1.048 3596 K CA 1.338 57.689 56.287 0.108 0.000 0.932 3596 K CB -0.387 32.157 32.500 0.073 0.000 0.715 3596 K HN 0.438 nan 8.250 nan 0.000 0.437 3597 A N 1.078 123.969 122.820 0.118 0.000 1.929 3597 A HA 0.022 4.349 4.320 0.011 0.000 0.216 3597 A C 2.201 179.843 177.584 0.097 0.000 1.176 3597 A CA 1.655 53.749 52.037 0.096 0.000 0.628 3597 A CB -0.329 18.715 19.000 0.073 0.000 0.816 3597 A HN 0.328 nan 8.150 nan 0.000 0.444 3598 A N -2.275 120.624 122.820 0.133 0.000 2.063 3598 A HA 0.453 4.779 4.320 0.011 0.000 0.211 3598 A C 1.633 179.121 177.584 -0.161 0.000 1.177 3598 A CA 0.688 52.714 52.037 -0.018 0.000 0.759 3598 A CB -0.184 18.781 19.000 -0.059 0.000 0.857 3598 A HN 0.384 nan 8.150 nan 0.000 0.468 3599 F N -0.719 119.268 119.950 0.062 0.000 2.482 3599 F HA 0.299 4.834 4.527 0.013 0.000 0.278 3599 F C 2.015 177.882 175.800 0.110 0.000 0.969 3599 F CA 0.253 58.304 58.000 0.085 0.000 1.223 3599 F CB -0.480 38.553 39.000 0.054 0.000 1.140 3599 F HN -0.009 nan 8.300 nan 0.000 0.672 3600 I N 0.007 120.743 120.570 0.278 0.000 2.142 3600 I HA -0.289 3.888 4.170 0.011 0.000 0.240 3600 I C 2.238 178.419 176.117 0.107 0.000 1.078 3600 I CA 1.779 63.167 61.300 0.145 0.000 1.343 3600 I CB -0.794 37.255 38.000 0.081 0.000 1.046 3600 I HN 0.189 nan 8.210 nan 0.000 0.405 3601 T N -0.009 114.610 114.554 0.109 0.000 2.684 3601 T HA -0.269 4.088 4.350 0.011 0.000 0.267 3601 T C 1.766 176.506 174.700 0.067 0.000 1.036 3601 T CA 1.758 63.903 62.100 0.074 0.000 1.148 3601 T CB -0.491 68.421 68.868 0.075 0.000 0.863 3601 T HN 0.359 nan 8.240 nan 0.000 0.436 3602 Y N 1.749 122.041 120.300 -0.014 0.000 2.097 3602 Y HA -0.104 4.452 4.550 0.010 0.000 0.282 3602 Y C 2.044 177.925 175.900 -0.031 0.000 1.152 3602 Y CA 1.232 59.306 58.100 -0.043 0.000 1.136 3602 Y CB -0.576 37.825 38.460 -0.098 0.000 0.975 3602 Y HN 0.123 nan 8.280 nan 0.000 0.498 3603 L N -0.060 121.146 121.223 -0.028 0.000 2.046 3603 L HA -0.265 4.082 4.340 0.011 0.000 0.208 3603 L C 2.509 179.303 176.870 -0.126 0.000 1.077 3603 L CA 1.710 56.486 54.840 -0.107 0.000 0.747 3603 L CB -0.666 41.422 42.059 0.048 0.000 0.896 3603 L HN 0.336 nan 8.230 nan 0.000 0.432 3604 Q N -0.326 119.438 119.800 -0.060 0.000 2.119 3604 Q HA -0.133 4.214 4.340 0.011 0.000 0.201 3604 Q C 2.452 178.402 176.000 -0.082 0.000 0.972 3604 Q CA 1.369 57.146 55.803 -0.045 0.000 0.847 3604 Q CB -0.207 28.526 28.738 -0.009 0.000 0.903 3604 Q HN 0.550 nan 8.270 nan 0.000 0.433 3605 A N 1.281 124.030 122.820 -0.119 0.000 1.930 3605 A HA -0.137 4.190 4.320 0.011 0.000 0.217 3605 A C 1.812 179.290 177.584 -0.177 0.000 1.175 3605 A CA 1.153 53.114 52.037 -0.127 0.000 0.627 3605 A CB -0.028 18.900 19.000 -0.119 0.000 0.815 3605 A HN 0.028 nan 8.150 nan 0.000 0.443 3606 K N -0.401 119.824 120.400 -0.292 0.000 2.444 3606 K HA 0.082 4.409 4.320 0.011 0.000 0.193 3606 K C -0.151 176.341 176.600 -0.180 0.000 1.024 3606 K CA 0.232 56.347 56.287 -0.286 0.000 1.077 3606 K CB -0.024 32.180 32.500 -0.492 0.000 0.833 3606 K HN 0.672 nan 8.250 nan 0.000 0.517 3607 Q N -0.375 119.343 119.800 -0.137 0.000 2.453 3607 Q HA -0.210 4.137 4.340 0.011 0.000 0.330 3607 Q C -0.483 175.467 176.000 -0.085 0.000 1.417 3607 Q CA 0.542 56.298 55.803 -0.078 0.000 0.902 3607 Q CB -1.649 27.055 28.738 -0.055 0.000 1.154 3607 Q HN 0.407 nan 8.270 nan 0.000 0.395 3608 A N -0.500 122.255 122.820 -0.108 0.000 2.569 3608 A HA 0.952 5.278 4.320 0.011 0.000 0.290 3608 A C -1.283 176.215 177.584 -0.144 0.000 1.136 3608 A CA -0.054 51.910 52.037 -0.122 0.000 0.710 3608 A CB 1.758 20.678 19.000 -0.134 0.000 1.303 3608 A HN 0.566 nan 8.150 nan 0.000 0.413 3609 A N -0.140 122.533 122.820 -0.244 0.000 2.350 3609 A HA 0.773 5.099 4.320 0.011 0.000 0.324 3609 A C 0.446 177.872 177.584 -0.263 0.000 1.118 3609 A CA -0.035 51.751 52.037 -0.418 0.000 0.783 3609 A CB 0.946 19.323 19.000 -1.039 0.000 1.236 3609 A HN 2.049 nan 8.150 nan 0.000 0.457 3610 G N 0.545 109.240 108.800 -0.175 0.000 2.527 3610 G HA2 0.500 4.466 3.960 0.011 0.000 0.248 3610 G HA3 0.500 4.466 3.960 0.011 0.000 0.248 3610 G C -0.401 174.429 174.900 -0.117 0.000 1.231 3610 G CA -0.178 44.877 45.100 -0.074 0.000 0.838 3610 G HN 0.515 nan 8.290 nan 0.000 0.570 3611 I N 1.491 122.020 120.570 -0.068 0.000 2.499 3611 I HA 0.391 4.568 4.170 0.011 0.000 0.288 3611 I C -0.475 175.623 176.117 -0.032 0.000 1.048 3611 I CA -0.536 60.727 61.300 -0.063 0.000 1.062 3611 I CB 1.780 39.743 38.000 -0.062 0.000 1.238 3611 I HN 0.303 nan 8.210 nan 0.000 0.426 3612 I N 5.965 126.520 120.570 -0.025 0.000 2.468 3612 I HA 0.303 4.480 4.170 0.011 0.000 0.285 3612 I C -0.293 175.822 176.117 -0.003 0.000 1.039 3612 I CA -0.614 60.677 61.300 -0.015 0.000 1.074 3612 I CB 1.806 39.791 38.000 -0.024 0.000 1.228 3612 I HN 0.409 nan 8.210 nan 0.000 0.436 3613 N N 5.855 124.557 118.700 0.002 0.000 2.455 3613 N HA 0.347 5.094 4.740 0.011 0.000 0.280 3613 N C -0.739 174.786 175.510 0.025 0.000 1.055 3613 N CA -0.278 52.782 53.050 0.016 0.000 0.961 3613 N CB 2.624 41.115 38.487 0.007 0.000 1.121 3613 N HN 0.190 nan 8.380 nan 0.000 0.476 3614 V N 4.795 124.742 119.914 0.055 0.000 2.357 3614 V HA 0.373 4.499 4.120 0.011 0.000 0.284 3614 V C -1.895 174.255 176.094 0.093 0.000 1.018 3614 V CA -1.388 60.952 62.300 0.067 0.000 0.841 3614 V CB 1.687 33.558 31.823 0.080 0.000 0.991 3614 V HN 0.566 nan 8.190 nan 0.000 0.437 3615 P HA 0.357 nan 4.420 nan 0.000 0.285 3615 P C -0.994 176.345 177.300 0.064 0.000 1.269 3615 P CA -0.779 62.350 63.100 0.048 0.000 0.844 3615 P CB 1.367 33.082 31.700 0.024 0.000 1.094 3616 N N 1.543 120.275 118.700 0.053 0.000 2.479 3616 N HA 0.307 5.054 4.740 0.011 0.000 0.285 3616 N C -2.285 173.244 175.510 0.032 0.000 1.075 3616 N CA -1.462 51.623 53.050 0.058 0.000 0.967 3616 N CB -0.022 38.495 38.487 0.050 0.000 1.137 3616 N HN 0.246 nan 8.380 nan 0.000 0.472 3617 P HA 0.094 nan 4.420 nan 0.000 0.264 3617 P C 0.824 178.133 177.300 0.015 0.000 1.193 3617 P CA 0.578 63.689 63.100 0.019 0.000 0.763 3617 P CB 0.461 32.171 31.700 0.017 0.000 0.810 3618 G N 1.616 110.423 108.800 0.011 0.000 2.234 3618 G HA2 -0.220 3.747 3.960 0.011 0.000 0.235 3618 G HA3 -0.220 3.747 3.960 0.011 0.000 0.235 3618 G C 0.344 175.247 174.900 0.005 0.000 0.997 3618 G CA 0.223 45.328 45.100 0.008 0.000 0.623 3618 G HN 0.801 nan 8.290 nan 0.000 0.514 3619 S N 0.574 116.277 115.700 0.005 0.000 2.482 3619 S HA 0.570 5.047 4.470 0.011 0.000 0.303 3619 S C 0.786 175.385 174.600 -0.002 0.000 1.091 3619 S CA 0.307 58.507 58.200 -0.001 0.000 1.057 3619 S CB 1.088 64.285 63.200 -0.006 0.000 1.031 3619 S HN 0.706 nan 8.310 nan 0.000 0.485 3620 N N 2.965 121.663 118.700 -0.004 0.000 2.235 3620 N HA 0.069 4.815 4.740 0.011 0.000 0.209 3620 N C 0.109 175.614 175.510 -0.010 0.000 1.122 3620 N CA -0.412 52.636 53.050 -0.005 0.000 0.845 3620 N CB -0.105 38.380 38.487 -0.004 0.000 1.004 3620 N HN 0.782 nan 8.380 nan 0.000 0.499 3621 Q N 0.613 120.403 119.800 -0.015 0.000 2.230 3621 Q HA 0.446 4.793 4.340 0.011 0.000 0.248 3621 Q C -2.352 173.629 176.000 -0.033 0.000 0.915 3621 Q CA -1.993 53.795 55.803 -0.024 0.000 0.900 3621 Q CB 0.769 29.490 28.738 -0.029 0.000 1.229 3621 Q HN 0.050 nan 8.270 nan 0.000 0.439 3622 P HA -0.034 nan 4.420 nan 0.000 0.264 3622 P C -0.846 176.398 177.300 -0.094 0.000 1.193 3622 P CA 0.328 63.401 63.100 -0.045 0.000 0.763 3622 P CB 1.352 33.030 31.700 -0.037 0.000 0.810 3623 A N 3.910 126.661 122.820 -0.115 0.000 2.182 3623 A HA 0.309 4.635 4.320 0.011 0.000 0.222 3623 A C 0.001 177.306 177.584 -0.465 0.000 1.904 3623 A CA 0.614 52.467 52.037 -0.308 0.000 0.808 3623 A CB -0.239 18.645 19.000 -0.194 0.000 1.404 3623 A HN 0.534 nan 8.150 nan 0.000 0.587 3624 Y N -2.136 118.162 120.300 -0.003 0.000 2.562 3624 Y HA 0.643 5.200 4.550 0.012 0.000 0.343 3624 Y C -0.301 175.596 175.900 -0.004 0.000 1.025 3624 Y CA -0.968 57.133 58.100 0.001 0.000 1.082 3624 Y CB 1.960 40.417 38.460 -0.005 0.000 1.264 3624 Y HN 0.218 nan 8.280 nan 0.000 0.478 3625 V N 3.767 123.781 119.914 0.166 0.000 2.709 3625 V HA 0.580 4.706 4.120 0.011 0.000 0.308 3625 V C -1.521 174.619 176.094 0.078 0.000 1.062 3625 V CA -0.913 61.438 62.300 0.085 0.000 0.901 3625 V CB 1.720 33.572 31.823 0.048 0.000 1.003 3625 V HN 0.669 nan 8.190 nan 0.000 0.425 3626 L N 6.238 127.481 121.223 0.033 0.000 2.282 3626 L HA 0.615 4.962 4.340 0.011 0.000 0.288 3626 L C -0.459 176.412 176.870 0.001 0.000 1.033 3626 L CA -0.417 54.434 54.840 0.018 0.000 0.807 3626 L CB 1.542 43.582 42.059 -0.031 0.000 1.209 3626 L HN 0.629 nan 8.230 nan 0.000 0.423 3627 Q N 4.510 124.328 119.800 0.030 0.000 2.368 3627 Q HA 0.535 4.882 4.340 0.011 0.000 0.263 3627 Q C -0.908 175.054 176.000 -0.063 0.000 1.009 3627 Q CA -0.149 55.613 55.803 -0.069 0.000 0.818 3627 Q CB 2.385 31.141 28.738 0.030 0.000 1.239 3627 Q HN 0.552 nan 8.270 nan 0.000 0.464 3628 I N 3.583 124.041 120.570 -0.186 0.000 2.306 3628 I HA 0.308 4.485 4.170 0.011 0.000 0.288 3628 I C -0.787 175.237 176.117 -0.155 0.000 1.036 3628 I CA -0.485 60.782 61.300 -0.055 0.000 1.221 3628 I CB 0.281 38.283 38.000 0.004 0.000 1.385 3628 I HN 0.410 nan 8.210 nan 0.000 0.472 3629 F N 8.048 128.047 119.950 0.081 0.000 2.399 3629 F HA 0.518 5.051 4.527 0.012 0.000 0.334 3629 F C -1.921 173.918 175.800 0.063 0.000 1.097 3629 F CA -2.315 55.736 58.000 0.083 0.000 1.076 3629 F CB 0.891 39.978 39.000 0.145 0.000 1.162 3629 F HN 0.259 nan 8.300 nan 0.000 0.495 3630 P HA 0.303 nan 4.420 nan 0.000 0.281 3630 P C -2.832 174.507 177.300 0.065 0.000 1.281 3630 P CA -2.284 60.869 63.100 0.088 0.000 0.811 3630 P CB 0.608 32.350 31.700 0.070 0.000 1.154 3631 P HA 0.042 nan 4.420 nan 0.000 0.263 3631 P C -0.322 177.011 177.300 0.055 0.000 1.195 3631 P CA 0.602 63.668 63.100 -0.056 0.000 0.762 3631 P CB -0.174 31.432 31.700 -0.158 0.000 0.799 3632 C N 0.907 120.269 119.300 0.104 0.000 3.272 3632 C HA 0.335 4.802 4.460 0.011 0.000 0.363 3632 C C 1.637 176.689 174.990 0.103 0.000 1.514 3632 C CA -0.625 58.460 59.018 0.112 0.000 1.185 3632 C CB 0.899 28.739 27.740 0.168 0.000 1.716 3632 C HN 0.507 nan 8.230 nan 0.000 0.440 3633 E N -0.250 120.010 120.200 0.100 0.000 2.085 3633 E HA -0.158 4.198 4.350 0.011 0.000 0.194 3633 E C 1.403 178.045 176.600 0.070 0.000 0.994 3633 E CA 1.903 58.345 56.400 0.069 0.000 0.801 3633 E CB -0.183 29.559 29.700 0.069 0.000 0.743 3633 E HN 0.639 nan 8.360 nan 0.000 0.453 3634 F N 1.604 121.541 119.950 -0.022 0.000 2.102 3634 F HA -0.244 4.291 4.527 0.013 0.000 0.298 3634 F C 2.679 178.428 175.800 -0.085 0.000 1.105 3634 F CA 1.823 59.786 58.000 -0.062 0.000 1.239 3634 F CB -0.366 38.563 39.000 -0.118 0.000 0.991 3634 F HN -0.026 nan 8.300 nan 0.000 0.474 3635 S N -0.503 115.202 115.700 0.008 0.000 2.368 3635 S HA -0.194 4.282 4.470 0.011 0.000 0.224 3635 S C 1.851 176.409 174.600 -0.069 0.000 1.029 3635 S CA 1.304 59.471 58.200 -0.055 0.000 0.988 3635 S CB -0.842 62.417 63.200 0.098 0.000 0.838 3635 S HN 0.596 nan 8.310 nan 0.000 0.462 3636 E N 1.155 121.334 120.200 -0.035 0.000 2.077 3636 E HA -0.114 4.242 4.350 0.011 0.000 0.193 3636 E C 2.300 178.818 176.600 -0.137 0.000 0.989 3636 E CA 1.164 57.532 56.400 -0.054 0.000 0.800 3636 E CB -0.300 29.386 29.700 -0.022 0.000 0.746 3636 E HN 0.630 nan 8.360 nan 0.000 0.452 3637 S N 0.183 115.753 115.700 -0.216 0.000 2.348 3637 S HA -0.199 4.277 4.470 0.011 0.000 0.221 3637 S C 1.956 176.286 174.600 -0.449 0.000 1.033 3637 S CA 1.133 59.125 58.200 -0.347 0.000 1.010 3637 S CB -0.230 62.691 63.200 -0.466 0.000 0.891 3637 S HN 0.356 nan 8.310 nan 0.000 0.442 3638 H N 0.680 119.508 119.070 -0.403 0.000 2.428 3638 H HA 0.111 4.673 4.556 0.010 0.000 0.296 3638 H C 2.190 177.377 175.328 -0.235 0.000 1.062 3638 H CA 1.335 57.162 56.048 -0.369 0.000 1.350 3638 H CB -0.308 29.129 29.762 -0.542 0.000 1.403 3638 H HN 0.371 nan 8.280 nan 0.000 0.533 3639 L N 0.071 121.228 121.223 -0.110 0.000 2.141 3639 L HA -0.114 4.233 4.340 0.011 0.000 0.209 3639 L C 2.513 179.316 176.870 -0.111 0.000 1.094 3639 L CA 0.613 55.387 54.840 -0.110 0.000 0.763 3639 L CB -0.178 41.811 42.059 -0.117 0.000 0.908 3639 L HN 0.108 nan 8.230 nan 0.000 0.437 3640 S N -0.510 115.118 115.700 -0.120 0.000 2.383 3640 S HA -0.182 4.295 4.470 0.011 0.000 0.227 3640 S C 2.038 176.584 174.600 -0.090 0.000 1.026 3640 S CA 1.174 59.313 58.200 -0.103 0.000 0.981 3640 S CB -0.185 62.949 63.200 -0.109 0.000 0.818 3640 S HN 0.368 nan 8.310 nan 0.000 0.472 3641 R N 0.676 121.110 120.500 -0.110 0.000 2.075 3641 R HA 0.123 4.470 4.340 0.011 0.000 0.226 3641 R C 1.855 178.133 176.300 -0.037 0.000 1.114 3641 R CA 0.942 56.991 56.100 -0.084 0.000 0.972 3641 R CB -0.127 30.099 30.300 -0.123 0.000 0.869 3641 R HN 0.338 nan 8.270 nan 0.000 0.437 3642 L N -0.682 120.524 121.223 -0.029 0.000 2.298 3642 L HA 0.277 4.624 4.340 0.011 0.000 0.209 3642 L C 0.653 177.537 176.870 0.023 0.000 1.084 3642 L CA 0.460 55.306 54.840 0.010 0.000 0.816 3642 L CB 0.513 42.585 42.059 0.021 0.000 0.967 3642 L HN 0.165 nan 8.230 nan 0.000 0.460 3643 A N -0.611 122.193 122.820 -0.026 0.000 3.474 3643 A HA 0.348 4.675 4.320 0.011 0.000 0.251 3643 A C -1.973 175.564 177.584 -0.079 0.000 1.062 3643 A CA -0.585 51.435 52.037 -0.028 0.000 0.945 3643 A CB -0.062 18.816 19.000 -0.205 0.000 1.296 3643 A HN -0.103 nan 8.150 nan 0.000 0.592 3644 P HA -0.223 nan 4.420 nan 0.000 0.216 3644 P C 0.810 178.081 177.300 -0.049 0.000 1.150 3644 P CA 1.942 65.012 63.100 -0.050 0.000 0.843 3644 P CB 0.142 31.824 31.700 -0.030 0.000 0.787 3645 D N 0.165 120.559 120.400 -0.010 0.000 2.144 3645 D HA -0.163 4.484 4.640 0.011 0.000 0.200 3645 D C 2.078 178.349 176.300 -0.049 0.000 0.978 3645 D CA 0.769 54.771 54.000 0.003 0.000 0.833 3645 D CB -1.292 39.551 40.800 0.071 0.000 0.961 3645 D HN 0.116 nan 8.370 nan 0.000 0.470 3646 L N -0.080 121.061 121.223 -0.137 0.000 2.056 3646 L HA 0.018 4.365 4.340 0.011 0.000 0.207 3646 L C 2.282 179.003 176.870 -0.248 0.000 1.078 3646 L CA 1.109 55.774 54.840 -0.292 0.000 0.749 3646 L CB -0.948 40.694 42.059 -0.695 0.000 0.901 3646 L HN 0.104 nan 8.230 nan 0.000 0.433 3647 L N 0.205 121.300 121.223 -0.214 0.000 2.012 3647 L HA -0.108 4.238 4.340 0.011 0.000 0.210 3647 L C 2.523 179.312 176.870 -0.135 0.000 1.073 3647 L CA 2.148 56.877 54.840 -0.184 0.000 0.748 3647 L CB -1.176 40.801 42.059 -0.137 0.000 0.891 3647 L HN 0.288 nan 8.230 nan 0.000 0.431 3648 A N -0.985 121.777 122.820 -0.097 0.000 1.978 3648 A HA -0.231 4.096 4.320 0.011 0.000 0.220 3648 A C 2.408 179.952 177.584 -0.067 0.000 1.170 3648 A CA 2.036 54.033 52.037 -0.065 0.000 0.636 3648 A CB -1.054 17.920 19.000 -0.044 0.000 0.810 3648 A HN 0.691 nan 8.150 nan 0.000 0.448 3649 S N -0.596 115.052 115.700 -0.087 0.000 2.527 3649 S HA 0.096 4.572 4.470 0.011 0.000 0.222 3649 S C 1.486 176.028 174.600 -0.096 0.000 0.985 3649 S CA 0.830 58.983 58.200 -0.080 0.000 0.921 3649 S CB -0.502 62.649 63.200 -0.081 0.000 0.772 3649 S HN 0.901 nan 8.310 nan 0.000 0.529 3650 I N -2.752 117.735 120.570 -0.137 0.000 4.433 3650 I HA 0.390 4.567 4.170 0.011 0.000 0.322 3650 I C 0.636 176.698 176.117 -0.092 0.000 1.284 3650 I CA -0.479 60.729 61.300 -0.153 0.000 1.269 3650 I CB -0.063 37.739 38.000 -0.331 0.000 1.219 3650 I HN 0.127 nan 8.210 nan 0.000 0.436 3651 S N 2.840 118.490 115.700 -0.085 0.000 2.596 3651 S HA 0.029 4.505 4.470 0.011 0.000 0.298 3651 S C 0.747 175.362 174.600 0.026 0.000 1.255 3651 S CA 0.799 58.997 58.200 -0.004 0.000 1.083 3651 S CB -1.039 62.149 63.200 -0.020 0.000 0.837 3651 S HN 0.706 nan 8.310 nan 0.000 0.499 3652 N N 2.587 121.327 118.700 0.066 0.000 2.681 3652 N HA -0.211 4.536 4.740 0.011 0.000 0.250 3652 N C 0.437 175.970 175.510 0.039 0.000 1.133 3652 N CA 1.154 54.234 53.050 0.050 0.000 0.732 3652 N CB -1.061 37.444 38.487 0.030 0.000 1.107 3652 N HN 0.652 nan 8.380 nan 0.000 0.559 3653 I N -1.489 119.106 120.570 0.042 0.000 4.033 3653 I HA 0.031 4.208 4.170 0.011 0.000 0.296 3653 I C 0.323 176.465 176.117 0.041 0.000 1.210 3653 I CA 0.345 61.661 61.300 0.027 0.000 1.341 3653 I CB 0.689 38.690 38.000 0.002 0.000 1.369 3653 I HN 0.158 nan 8.210 nan 0.000 0.453 3654 S N 0.998 116.738 115.700 0.067 0.000 2.548 3654 S HA 0.572 5.048 4.470 0.011 0.000 0.276 3654 S C -2.904 171.808 174.600 0.187 0.000 1.129 3654 S CA -1.375 56.877 58.200 0.088 0.000 0.931 3654 S CB 1.679 64.907 63.200 0.047 0.000 1.068 3654 S HN -0.222 nan 8.310 nan 0.000 0.480 3655 P HA 0.292 nan 4.420 nan 0.000 0.266 3655 P C -0.433 176.979 177.300 0.186 0.000 1.195 3655 P CA 0.353 63.522 63.100 0.116 0.000 0.768 3655 P CB 0.170 31.909 31.700 0.066 0.000 0.838 3656 H N 0.621 119.716 119.070 0.041 0.000 2.932 3656 H HA 0.570 5.136 4.556 0.017 0.000 0.307 3656 H C -1.857 173.512 175.328 0.068 0.000 1.391 3656 H CA -0.884 55.190 56.048 0.043 0.000 1.130 3656 H CB 0.364 30.142 29.762 0.026 0.000 1.836 3656 H HN 0.180 nan 8.280 nan 0.000 0.522 3657 L N 1.196 122.503 121.223 0.139 0.000 2.393 3657 L HA 0.492 4.839 4.340 0.011 0.000 0.260 3657 L C -0.429 176.580 176.870 0.230 0.000 1.002 3657 L CA -0.920 53.992 54.840 0.121 0.000 0.818 3657 L CB 2.904 45.025 42.059 0.104 0.000 1.369 3657 L HN 0.586 nan 8.230 nan 0.000 0.412 3658 M N 3.463 123.219 119.600 0.260 0.000 2.167 3658 M HA 0.576 5.063 4.480 0.011 0.000 0.333 3658 M C -1.612 174.870 176.300 0.303 0.000 1.030 3658 M CA -0.344 55.107 55.300 0.252 0.000 0.963 3658 M CB 1.301 34.030 32.600 0.215 0.000 1.589 3658 M HN 0.470 nan 8.290 nan 0.000 0.431 3659 I N 5.461 126.163 120.570 0.219 0.000 2.378 3659 I HA 0.414 4.590 4.170 0.011 0.000 0.291 3659 I C -0.905 175.338 176.117 0.210 0.000 0.992 3659 I CA -0.997 60.430 61.300 0.211 0.000 1.154 3659 I CB 1.875 39.941 38.000 0.108 0.000 1.315 3659 I HN 0.384 nan 8.210 nan 0.000 0.448 3660 V N 7.466 127.543 119.914 0.272 0.000 2.357 3660 V HA 0.433 4.560 4.120 0.011 0.000 0.284 3660 V C 0.123 176.339 176.094 0.203 0.000 1.018 3660 V CA -0.437 62.014 62.300 0.251 0.000 0.841 3660 V CB 1.615 33.612 31.823 0.289 0.000 0.991 3660 V HN 0.485 nan 8.190 nan 0.000 0.437 3661 I N 4.257 124.938 120.570 0.186 0.000 2.359 3661 I HA 0.772 4.949 4.170 0.011 0.000 0.294 3661 I C 0.328 176.571 176.117 0.210 0.000 0.987 3661 I CA -0.273 61.117 61.300 0.150 0.000 1.225 3661 I CB 1.691 39.742 38.000 0.083 0.000 1.366 3661 I HN 0.686 nan 8.210 nan 0.000 0.466 3662 A N 3.910 126.855 122.820 0.207 0.000 2.449 3662 A HA 0.631 4.958 4.320 0.011 0.000 0.302 3662 A C -0.340 177.374 177.584 0.216 0.000 1.048 3662 A CA -0.628 51.538 52.037 0.215 0.000 0.708 3662 A CB 1.509 20.607 19.000 0.163 0.000 1.274 3662 A HN 0.694 nan 8.150 nan 0.000 0.410 3663 S N 1.685 117.501 115.700 0.194 0.000 2.411 3663 S HA 0.434 4.910 4.470 0.011 0.000 0.304 3663 S C 0.243 174.817 174.600 -0.043 0.000 1.098 3663 S CA -0.402 57.820 58.200 0.037 0.000 1.068 3663 S CB 0.341 63.569 63.200 0.046 0.000 1.032 3663 S HN 1.430 nan 8.310 nan 0.000 0.511 3664 V N 0.000 119.862 119.914 -0.086 0.000 2.409 3664 V HA 0.000 4.127 4.120 0.011 0.000 0.244 3664 V CA 0.000 62.264 62.300 -0.061 0.000 1.235 3664 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 3664 V HN 0.000 nan 8.190 nan 0.000 0.556