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 2imz_1_A DATA FIRST_RESID 2 DATA SEQUENCE LAEGTRIFDP VTGTTHRIED VVDGRKPIHV VAAAKDGTLH ARPVVSWFDQ DATA SEQUENCE GTRDVIGLRI AGGAILWATP DHKVLTEYGW RAAGELRKGD RVAQPRRFDG DATA SEQUENCE FXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXMLA DATA SEQUENCE EELRYSVIRE VLPTRRARTF DLEVEELHTL VAEGVVVH 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.993 176.870 0.205 0.000 1.165 2 L CA 0.000 54.877 54.840 0.062 0.000 0.813 2 L CB 0.000 42.084 42.059 0.042 0.000 0.961 3 A N 1.251 124.193 122.820 0.204 0.000 2.366 3 A HA 0.355 4.675 4.320 -0.000 0.000 0.249 3 A C 0.160 177.914 177.584 0.284 0.000 1.084 3 A CA -0.028 52.141 52.037 0.221 0.000 0.794 3 A CB 0.542 19.648 19.000 0.177 0.000 1.034 3 A HN 0.811 nan 8.150 nan 0.000 0.491 4 E N 0.128 120.519 120.200 0.319 0.000 2.452 4 E HA 0.307 4.657 4.350 -0.000 0.000 0.261 4 E C 1.144 177.817 176.600 0.121 0.000 0.987 4 E CA 0.974 57.549 56.400 0.291 0.000 0.926 4 E CB 0.001 29.878 29.700 0.294 0.000 0.934 4 E HN 1.522 nan 8.360 nan 0.000 0.452 5 G N 3.112 111.953 108.800 0.069 0.000 2.213 5 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.226 5 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.226 5 G C 0.300 175.261 174.900 0.102 0.000 0.992 5 G CA 0.130 45.271 45.100 0.067 0.000 0.632 5 G HN 0.649 nan 8.290 nan 0.000 0.511 6 T N 2.405 117.034 114.554 0.125 0.000 2.831 6 T HA 0.381 4.731 4.350 -0.000 0.000 0.291 6 T C 0.749 175.512 174.700 0.106 0.000 0.981 6 T CA 0.302 62.483 62.100 0.133 0.000 1.174 6 T CB 0.469 69.418 68.868 0.135 0.000 0.929 6 T HN 0.413 nan 8.240 nan 0.000 0.532 7 R N 3.102 123.668 120.500 0.109 0.000 2.221 7 R HA 0.368 4.708 4.340 -0.000 0.000 0.327 7 R C -0.242 176.142 176.300 0.140 0.000 1.033 7 R CA -0.574 55.594 56.100 0.112 0.000 0.887 7 R CB 0.562 30.917 30.300 0.091 0.000 1.057 7 R HN 0.453 nan 8.270 nan 0.000 0.455 8 I N 4.521 125.196 120.570 0.176 0.000 2.362 8 I HA 0.174 4.344 4.170 -0.000 0.000 0.289 8 I C -0.291 176.004 176.117 0.298 0.000 0.994 8 I CA -0.937 60.485 61.300 0.204 0.000 1.158 8 I CB 0.884 38.979 38.000 0.158 0.000 1.315 8 I HN 0.474 nan 8.210 nan 0.000 0.451 9 F N 6.558 126.576 119.950 0.114 0.000 2.420 9 F HA 0.284 4.811 4.527 -0.000 0.000 0.352 9 F C 0.379 176.260 175.800 0.135 0.000 1.108 9 F CA -0.561 57.506 58.000 0.112 0.000 1.162 9 F CB 0.501 39.543 39.000 0.069 0.000 1.118 9 F HN 0.417 nan 8.300 nan 0.000 0.510 10 D N 9.050 129.273 120.400 -0.295 0.000 2.412 10 D HA 0.232 4.872 4.640 -0.000 0.000 0.224 10 D C -1.857 173.922 176.300 -0.868 0.000 1.093 10 D CA -2.352 51.443 54.000 -0.342 0.000 0.850 10 D CB 1.734 42.550 40.800 0.027 0.000 1.046 10 D HN 0.321 nan 8.370 nan 0.000 0.507 11 P HA -0.112 nan 4.420 nan 0.000 0.225 11 P C 1.379 178.490 177.300 -0.315 0.000 1.148 11 P CA 0.333 62.976 63.100 -0.762 0.000 0.779 11 P CB 0.710 32.195 31.700 -0.358 0.000 0.780 12 V N 0.865 120.629 119.914 -0.250 0.000 2.346 12 V HA -0.122 3.997 4.120 -0.000 0.000 0.244 12 V C 2.829 178.863 176.094 -0.100 0.000 1.037 12 V CA 2.628 64.818 62.300 -0.183 0.000 1.029 12 V CB -1.770 29.882 31.823 -0.285 0.000 0.663 12 V HN 0.293 nan 8.190 nan 0.000 0.454 13 T N -3.043 111.470 114.554 -0.068 0.000 3.051 13 T HA 0.286 4.636 4.350 -0.000 0.000 0.255 13 T C 1.639 176.353 174.700 0.023 0.000 1.085 13 T CA 1.076 63.175 62.100 -0.003 0.000 1.109 13 T CB 0.649 69.545 68.868 0.047 0.000 0.921 13 T HN 0.964 nan 8.240 nan 0.000 0.488 14 G N 0.981 109.783 108.800 0.003 0.000 2.176 14 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.253 14 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.253 14 G C 0.207 175.261 174.900 0.256 0.000 0.979 14 G CA 0.234 45.455 45.100 0.201 0.000 0.641 14 G HN 0.736 nan 8.290 nan 0.000 0.530 15 T N 1.658 116.280 114.554 0.114 0.000 2.910 15 T HA 0.543 4.893 4.350 -0.000 0.000 0.293 15 T C 0.332 175.076 174.700 0.073 0.000 1.015 15 T CA 0.683 62.801 62.100 0.029 0.000 1.094 15 T CB 1.451 70.251 68.868 -0.114 0.000 0.968 15 T HN 0.188 nan 8.240 nan 0.000 0.521 16 T N 3.430 117.976 114.554 -0.013 0.000 2.771 16 T HA 0.429 4.779 4.350 -0.000 0.000 0.281 16 T C -0.621 174.007 174.700 -0.120 0.000 0.982 16 T CA -0.579 61.567 62.100 0.076 0.000 0.978 16 T CB 0.368 69.293 68.868 0.094 0.000 0.930 16 T HN 0.538 nan 8.240 nan 0.000 0.447 17 H N 0.905 120.028 119.070 0.089 0.000 2.621 17 H HA 0.530 5.086 4.556 -0.000 0.000 0.360 17 H C 0.136 175.485 175.328 0.036 0.000 1.163 17 H CA -0.884 55.194 56.048 0.050 0.000 1.194 17 H CB 1.116 30.903 29.762 0.042 0.000 1.649 17 H HN 0.299 nan 8.280 nan 0.000 0.532 18 R N 1.765 122.343 120.500 0.129 0.000 2.308 18 R HA 0.148 4.488 4.340 -0.000 0.000 0.305 18 R C 1.109 177.409 176.300 -0.001 0.000 1.053 18 R CA -0.293 55.836 56.100 0.048 0.000 0.957 18 R CB 1.187 31.489 30.300 0.004 0.000 1.022 18 R HN 0.676 nan 8.270 nan 0.000 0.461 19 I N 3.080 123.631 120.570 -0.031 0.000 2.248 19 I HA -0.340 3.830 4.170 -0.000 0.000 0.248 19 I C 2.338 178.230 176.117 -0.375 0.000 1.107 19 I CA 1.697 62.937 61.300 -0.100 0.000 1.373 19 I CB 0.065 38.057 38.000 -0.014 0.000 1.055 19 I HN 0.708 nan 8.210 nan 0.000 0.418 20 E N 0.293 120.113 120.200 -0.633 0.000 2.153 20 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 20 E C 1.286 177.643 176.600 -0.405 0.000 0.988 20 E CA 1.540 57.346 56.400 -0.990 0.000 0.811 20 E CB -0.608 28.632 29.700 -0.766 0.000 0.746 20 E HN 0.540 nan 8.360 nan 0.000 0.466 21 D N 1.178 121.453 120.400 -0.208 0.000 2.149 21 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 21 D C 2.260 178.509 176.300 -0.086 0.000 0.972 21 D CA 0.937 54.878 54.000 -0.098 0.000 0.835 21 D CB -0.069 40.718 40.800 -0.020 0.000 0.966 21 D HN 0.107 nan 8.370 nan 0.000 0.476 22 V N 0.783 120.657 119.914 -0.066 0.000 2.358 22 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 22 V C 2.623 178.714 176.094 -0.006 0.000 1.047 22 V CA 1.007 63.294 62.300 -0.021 0.000 1.035 22 V CB -0.367 31.479 31.823 0.038 0.000 0.658 22 V HN 0.052 nan 8.190 nan 0.000 0.452 23 V N 0.067 119.985 119.914 0.008 0.000 2.323 23 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 23 V C 2.257 178.309 176.094 -0.070 0.000 1.041 23 V CA 1.964 64.315 62.300 0.084 0.000 1.025 23 V CB -0.649 31.298 31.823 0.206 0.000 0.656 23 V HN 0.538 nan 8.190 nan 0.000 0.451 24 D N 0.874 121.223 120.400 -0.085 0.000 2.178 24 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 24 D C 1.975 178.183 176.300 -0.153 0.000 0.980 24 D CA 1.718 55.672 54.000 -0.077 0.000 0.842 24 D CB -0.233 40.535 40.800 -0.054 0.000 0.948 24 D HN 0.526 nan 8.370 nan 0.000 0.472 25 G N -0.509 108.166 108.800 -0.207 0.000 3.126 25 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.224 25 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.224 25 G C 0.298 174.919 174.900 -0.464 0.000 1.142 25 G CA -0.462 44.486 45.100 -0.254 0.000 0.759 25 G HN 0.096 nan 8.290 nan 0.000 0.550 26 R N 0.099 120.141 120.500 -0.763 0.000 3.251 26 R HA -0.155 4.185 4.340 -0.000 0.000 0.249 26 R C -0.466 175.090 176.300 -1.240 0.000 0.949 26 R CA 0.644 55.677 56.100 -1.779 0.000 0.645 26 R CB -1.512 27.864 30.300 -1.541 0.000 1.065 26 R HN 0.409 nan 8.270 nan 0.000 0.452 27 K N 1.902 121.995 120.400 -0.512 0.000 2.349 27 K HA 0.114 4.434 4.320 -0.000 0.000 0.288 27 K C -1.612 175.117 176.600 0.214 0.000 1.058 27 K CA -1.377 54.838 56.287 -0.121 0.000 0.953 27 K CB 0.711 33.148 32.500 -0.103 0.000 0.997 27 K HN 0.031 nan 8.250 nan 0.000 0.477 28 P HA 0.030 nan 4.420 nan 0.000 0.218 28 P C -0.083 177.207 177.300 -0.017 0.000 1.793 28 P CA -0.164 63.055 63.100 0.198 0.000 0.941 28 P CB -0.591 31.194 31.700 0.142 0.000 1.919 29 I N -1.831 118.712 120.570 -0.044 0.000 3.138 29 I HA 0.276 4.445 4.170 -0.000 0.000 0.288 29 I C 0.035 176.051 176.117 -0.169 0.000 1.148 29 I CA -0.438 60.795 61.300 -0.112 0.000 1.315 29 I CB 0.149 37.987 38.000 -0.271 0.000 1.426 29 I HN 0.002 nan 8.210 nan 0.000 0.615 30 H N 1.343 120.371 119.070 -0.071 0.000 2.525 30 H HA 0.717 5.273 4.556 -0.000 0.000 0.340 30 H C -0.214 175.059 175.328 -0.091 0.000 1.168 30 H CA -0.267 55.738 56.048 -0.073 0.000 1.247 30 H CB 1.849 31.567 29.762 -0.074 0.000 1.568 30 H HN 0.626 nan 8.280 nan 0.000 0.536 31 V N -0.637 119.302 119.914 0.041 0.000 3.141 31 V HA 0.556 4.676 4.120 -0.000 0.000 0.312 31 V C -0.719 175.391 176.094 0.027 0.000 1.157 31 V CA -1.069 61.238 62.300 0.011 0.000 1.041 31 V CB 1.861 33.697 31.823 0.021 0.000 1.071 31 V HN 0.461 nan 8.190 nan 0.000 0.441 32 V N 2.125 122.070 119.914 0.051 0.000 2.408 32 V HA 0.733 4.853 4.120 -0.000 0.000 0.267 32 V C 0.676 176.829 176.094 0.098 0.000 1.047 32 V CA 0.584 62.934 62.300 0.084 0.000 0.937 32 V CB 0.462 32.376 31.823 0.150 0.000 0.999 32 V HN 1.338 nan 8.190 nan 0.000 0.472 33 A N 4.707 127.590 122.820 0.105 0.000 2.350 33 A HA 0.915 5.235 4.320 -0.000 0.000 0.324 33 A C 0.016 177.693 177.584 0.154 0.000 1.118 33 A CA -0.452 51.654 52.037 0.115 0.000 0.783 33 A CB 1.468 20.517 19.000 0.082 0.000 1.236 33 A HN 1.129 nan 8.150 nan 0.000 0.457 34 A N 1.264 124.174 122.820 0.150 0.000 2.290 34 A HA 0.736 5.056 4.320 -0.000 0.000 0.310 34 A C 0.534 178.217 177.584 0.164 0.000 1.202 34 A CA 0.196 52.325 52.037 0.152 0.000 0.837 34 A CB 0.399 19.462 19.000 0.106 0.000 1.139 34 A HN 2.025 nan 8.150 nan 0.000 0.509 35 A N 1.588 124.516 122.820 0.179 0.000 2.242 35 A HA 0.510 4.830 4.320 -0.000 0.000 0.304 35 A C 1.395 179.045 177.584 0.110 0.000 1.100 35 A CA 0.019 52.126 52.037 0.117 0.000 0.860 35 A CB 0.304 19.361 19.000 0.095 0.000 1.168 35 A HN 0.990 nan 8.150 nan 0.000 0.503 36 K N -0.334 120.120 120.400 0.090 0.000 2.113 36 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 36 K C 0.741 177.383 176.600 0.070 0.000 1.047 36 K CA 2.235 58.575 56.287 0.088 0.000 0.928 36 K CB -0.219 32.325 32.500 0.074 0.000 0.716 36 K HN 0.817 nan 8.250 nan 0.000 0.446 37 D N -1.654 118.788 120.400 0.070 0.000 2.349 37 D HA 0.050 4.690 4.640 -0.000 0.000 0.224 37 D C 1.055 177.387 176.300 0.053 0.000 1.029 37 D CA 0.776 54.811 54.000 0.058 0.000 0.879 37 D CB 0.274 41.109 40.800 0.059 0.000 0.906 37 D HN 0.439 nan 8.370 nan 0.000 0.528 38 G N 0.031 108.866 108.800 0.059 0.000 2.175 38 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 38 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 38 G C 0.521 175.442 174.900 0.036 0.000 0.982 38 G CA 0.384 45.504 45.100 0.033 0.000 0.641 38 G HN 0.760 nan 8.290 nan 0.000 0.527 39 T N -0.235 114.368 114.554 0.081 0.000 2.899 39 T HA 0.660 5.010 4.350 -0.000 0.000 0.295 39 T C 0.404 175.131 174.700 0.044 0.000 1.033 39 T CA -0.399 61.727 62.100 0.042 0.000 1.084 39 T CB 1.959 70.877 68.868 0.084 0.000 0.979 39 T HN 0.555 nan 8.240 nan 0.000 0.532 40 L N 2.243 123.378 121.223 -0.146 0.000 2.325 40 L HA 0.628 4.968 4.340 -0.000 0.000 0.278 40 L C -0.388 176.257 176.870 -0.375 0.000 1.023 40 L CA -1.050 53.736 54.840 -0.091 0.000 0.811 40 L CB 1.344 43.380 42.059 -0.040 0.000 1.249 40 L HN 0.798 nan 8.230 nan 0.000 0.431 41 H N 0.393 119.480 119.070 0.027 0.000 2.961 41 H HA 0.611 5.167 4.556 -0.000 0.000 0.371 41 H C -0.616 174.726 175.328 0.023 0.000 1.190 41 H CA -0.739 55.321 56.048 0.021 0.000 1.138 41 H CB 1.740 31.514 29.762 0.019 0.000 1.816 41 H HN 0.680 nan 8.280 nan 0.000 0.551 42 A N 2.564 125.463 122.820 0.130 0.000 2.354 42 A HA 0.611 4.931 4.320 -0.000 0.000 0.281 42 A C -0.186 177.504 177.584 0.178 0.000 1.174 42 A CA -0.421 51.675 52.037 0.099 0.000 0.828 42 A CB -0.030 18.964 19.000 -0.010 0.000 1.099 42 A HN 0.459 nan 8.150 nan 0.000 0.516 43 R N 2.672 123.273 120.500 0.168 0.000 2.686 43 R HA 0.543 4.883 4.340 -0.000 0.000 0.283 43 R C -3.163 173.117 176.300 -0.034 0.000 0.978 43 R CA -2.085 54.070 56.100 0.092 0.000 0.897 43 R CB 2.312 32.615 30.300 0.005 0.000 1.192 43 R HN 0.541 nan 8.270 nan 0.000 0.457 44 P HA 0.172 nan 4.420 nan 0.000 0.282 44 P C -0.210 176.914 177.300 -0.292 0.000 1.249 44 P CA -0.421 62.413 63.100 -0.442 0.000 0.806 44 P CB 1.096 32.512 31.700 -0.473 0.000 0.984 45 V N 3.640 123.380 119.914 -0.290 0.000 2.555 45 V HA 0.033 4.153 4.120 -0.000 0.000 0.286 45 V C 1.670 177.474 176.094 -0.485 0.000 1.044 45 V CA 0.251 62.339 62.300 -0.353 0.000 1.026 45 V CB 1.065 32.708 31.823 -0.299 0.000 0.981 45 V HN 0.529 nan 8.190 nan 0.000 0.480 46 V N 1.121 120.669 119.914 -0.611 0.000 3.604 46 V HA 0.445 4.565 4.120 -0.000 0.000 0.277 46 V C 0.506 176.043 176.094 -0.927 0.000 1.399 46 V CA 0.189 62.128 62.300 -0.601 0.000 1.034 46 V CB 0.501 32.141 31.823 -0.304 0.000 0.824 46 V HN 0.653 nan 8.190 nan 0.000 0.439 47 S N 0.128 115.143 115.700 -1.143 0.000 2.546 47 S HA 0.732 5.201 4.470 -0.000 0.000 0.274 47 S C -1.713 172.178 174.600 -1.182 0.000 1.121 47 S CA -0.523 57.087 58.200 -0.984 0.000 0.887 47 S CB 1.847 64.834 63.200 -0.355 0.000 1.094 47 S HN 0.480 nan 8.310 nan 0.000 0.474 48 W N 1.900 122.849 121.300 -0.584 0.000 2.839 48 W HA 0.568 5.228 4.660 -0.000 0.000 0.334 48 W C -1.884 174.221 176.519 -0.689 0.000 1.064 48 W CA -0.740 56.364 57.345 -0.402 0.000 1.236 48 W CB 1.260 30.599 29.460 -0.201 0.000 1.405 48 W HN 0.510 nan 8.180 nan 0.000 0.478 49 F N 1.583 121.697 119.950 0.273 0.000 2.539 49 F HA 0.165 4.692 4.527 -0.000 0.000 0.318 49 F C 0.174 176.121 175.800 0.244 0.000 1.135 49 F CA -0.854 57.271 58.000 0.208 0.000 0.915 49 F CB 1.498 40.572 39.000 0.123 0.000 1.176 49 F HN 0.056 nan 8.300 nan 0.000 0.440 50 D N 3.189 123.782 120.400 0.321 0.000 2.396 50 D HA 0.120 4.760 4.640 -0.000 0.000 0.225 50 D C 0.239 176.548 176.300 0.014 0.000 1.121 50 D CA -0.116 53.980 54.000 0.159 0.000 0.853 50 D CB 1.147 42.045 40.800 0.164 0.000 1.043 50 D HN 0.512 nan 8.370 nan 0.000 0.500 51 Q N 2.485 122.211 119.800 -0.125 0.000 2.403 51 Q HA 0.230 4.569 4.340 -0.000 0.000 0.203 51 Q C 1.184 177.104 176.000 -0.133 0.000 0.932 51 Q CA 0.087 55.840 55.803 -0.085 0.000 0.945 51 Q CB 0.348 29.055 28.738 -0.052 0.000 1.045 51 Q HN 0.779 nan 8.270 nan 0.000 0.511 52 G N 0.880 109.554 108.800 -0.209 0.000 2.782 52 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.228 52 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.228 52 G C -0.423 174.381 174.900 -0.160 0.000 1.372 52 G CA -0.317 44.691 45.100 -0.153 0.000 0.862 52 G HN 0.173 nan 8.290 nan 0.000 0.547 53 T N 1.982 116.477 114.554 -0.097 0.000 2.794 53 T HA 0.612 4.962 4.350 -0.000 0.000 0.296 53 T C 0.749 175.419 174.700 -0.049 0.000 0.949 53 T CA 0.330 62.386 62.100 -0.073 0.000 1.101 53 T CB 0.565 69.404 68.868 -0.048 0.000 0.905 53 T HN 0.688 nan 8.240 nan 0.000 0.516 54 R N 1.545 122.023 120.500 -0.038 0.000 2.831 54 R HA 0.381 4.721 4.340 -0.000 0.000 0.266 54 R C -1.355 174.949 176.300 0.007 0.000 1.051 54 R CA -1.149 54.944 56.100 -0.012 0.000 0.943 54 R CB 1.216 31.513 30.300 -0.005 0.000 1.228 54 R HN 0.485 nan 8.270 nan 0.000 0.467 55 D N 1.984 122.398 120.400 0.023 0.000 2.308 55 D HA 0.278 4.918 4.640 -0.000 0.000 0.251 55 D C -0.288 176.058 176.300 0.076 0.000 1.127 55 D CA 0.034 54.059 54.000 0.042 0.000 0.876 55 D CB 1.653 42.479 40.800 0.043 0.000 1.176 55 D HN 0.263 nan 8.370 nan 0.000 0.446 56 V N -0.682 119.299 119.914 0.112 0.000 2.876 56 V HA 0.709 4.829 4.120 -0.000 0.000 0.312 56 V C -0.246 176.028 176.094 0.299 0.000 1.085 56 V CA -1.105 61.311 62.300 0.193 0.000 0.945 56 V CB 1.560 33.520 31.823 0.228 0.000 1.017 56 V HN 0.381 nan 8.190 nan 0.000 0.428 57 I N 1.010 121.748 120.570 0.281 0.000 2.982 57 I HA 1.052 5.222 4.170 -0.000 0.000 0.312 57 I C 0.453 176.632 176.117 0.103 0.000 1.041 57 I CA -0.801 60.643 61.300 0.240 0.000 1.053 57 I CB 1.668 39.730 38.000 0.103 0.000 1.248 57 I HN 0.932 nan 8.210 nan 0.000 0.471 58 G N 3.040 111.649 108.800 -0.317 0.000 2.495 58 G HA2 0.721 4.681 3.960 -0.000 0.000 0.318 58 G HA3 0.721 4.681 3.960 -0.000 0.000 0.318 58 G C -1.313 173.255 174.900 -0.553 0.000 1.257 58 G CA -0.811 43.687 45.100 -1.004 0.000 0.962 58 G HN 0.649 nan 8.290 nan 0.000 0.483 59 L N 1.875 122.810 121.223 -0.479 0.000 2.377 59 L HA 0.480 4.820 4.340 -0.000 0.000 0.270 59 L C 0.313 177.034 176.870 -0.248 0.000 0.991 59 L CA -0.774 53.908 54.840 -0.262 0.000 0.851 59 L CB 1.998 43.971 42.059 -0.143 0.000 1.218 59 L HN 0.479 nan 8.230 nan 0.000 0.420 60 R N 3.693 124.072 120.500 -0.202 0.000 2.234 60 R HA 0.468 4.808 4.340 -0.000 0.000 0.324 60 R C -0.402 175.844 176.300 -0.090 0.000 1.054 60 R CA -0.535 55.480 56.100 -0.143 0.000 0.912 60 R CB 0.631 30.865 30.300 -0.110 0.000 1.030 60 R HN 0.423 nan 8.270 nan 0.000 0.455 61 I N 3.107 123.633 120.570 -0.072 0.000 2.577 61 I HA 0.247 4.417 4.170 -0.000 0.000 0.300 61 I C 0.757 176.849 176.117 -0.041 0.000 0.990 61 I CA -0.909 60.363 61.300 -0.047 0.000 1.283 61 I CB 1.030 39.006 38.000 -0.039 0.000 1.411 61 I HN 0.724 nan 8.210 nan 0.000 0.515 62 A N 3.245 126.045 122.820 -0.033 0.000 2.567 62 A HA 0.425 4.745 4.320 -0.000 0.000 0.240 62 A C 1.181 178.740 177.584 -0.043 0.000 1.053 62 A CA 0.838 52.854 52.037 -0.035 0.000 0.755 62 A CB -0.444 18.538 19.000 -0.030 0.000 0.978 62 A HN 1.387 nan 8.150 nan 0.000 0.507 63 G N 0.781 109.553 108.800 -0.047 0.000 2.307 63 G HA2 0.214 4.173 3.960 -0.000 0.000 0.210 63 G HA3 0.214 4.173 3.960 -0.000 0.000 0.210 63 G C 1.513 176.386 174.900 -0.046 0.000 1.005 63 G CA 0.891 45.959 45.100 -0.054 0.000 0.634 63 G HN 2.739 nan 8.290 nan 0.000 0.496 64 G N -0.479 108.298 108.800 -0.040 0.000 2.253 64 G HA2 0.309 4.269 3.960 -0.000 0.000 0.209 64 G HA3 0.309 4.269 3.960 -0.000 0.000 0.209 64 G C 0.896 175.780 174.900 -0.026 0.000 0.997 64 G CA 1.129 46.211 45.100 -0.031 0.000 0.640 64 G HN 2.251 nan 8.290 nan 0.000 0.496 65 A N 0.264 123.066 122.820 -0.031 0.000 2.445 65 A HA 0.683 5.003 4.320 -0.000 0.000 0.242 65 A C 0.212 177.769 177.584 -0.046 0.000 1.075 65 A CA 0.435 52.459 52.037 -0.022 0.000 0.777 65 A CB 0.214 19.202 19.000 -0.020 0.000 1.013 65 A HN 0.836 nan 8.150 nan 0.000 0.493 66 I N 2.152 122.696 120.570 -0.042 0.000 2.439 66 I HA 0.202 4.372 4.170 -0.000 0.000 0.285 66 I C -0.889 175.127 176.117 -0.169 0.000 1.021 66 I CA -0.597 60.610 61.300 -0.155 0.000 1.091 66 I CB 1.670 39.565 38.000 -0.175 0.000 1.242 66 I HN 0.554 nan 8.210 nan 0.000 0.439 67 L N 7.249 128.344 121.223 -0.214 0.000 2.260 67 L HA 0.381 4.721 4.340 -0.000 0.000 0.289 67 L C -1.424 175.318 176.870 -0.214 0.000 1.057 67 L CA 0.113 54.882 54.840 -0.119 0.000 0.811 67 L CB 0.255 42.278 42.059 -0.060 0.000 1.184 67 L HN 0.412 nan 8.230 nan 0.000 0.429 68 W N 5.946 127.257 121.300 0.019 0.000 2.329 68 W HA 0.741 5.401 4.660 -0.000 0.000 0.312 68 W C -0.056 176.466 176.519 0.005 0.000 1.054 68 W CA -0.295 57.062 57.345 0.021 0.000 1.245 68 W CB 1.535 31.015 29.460 0.033 0.000 1.255 68 W HN 0.780 nan 8.180 nan 0.000 0.436 69 A N 1.573 124.518 122.820 0.207 0.000 2.594 69 A HA 0.757 5.077 4.320 -0.000 0.000 0.291 69 A C -0.093 177.579 177.584 0.146 0.000 1.105 69 A CA -0.846 51.256 52.037 0.109 0.000 0.694 69 A CB 0.672 19.659 19.000 -0.022 0.000 1.291 69 A HN 0.416 nan 8.150 nan 0.000 0.410 70 T N 0.072 114.712 114.554 0.143 0.000 2.926 70 T HA 0.351 4.701 4.350 -0.000 0.000 0.307 70 T C -1.420 173.362 174.700 0.137 0.000 1.059 70 T CA -0.549 61.631 62.100 0.134 0.000 1.122 70 T CB 0.567 69.509 68.868 0.123 0.000 0.972 70 T HN 0.420 nan 8.240 nan 0.000 0.545 71 P HA -0.121 nan 4.420 nan 0.000 0.221 71 P C 0.832 178.182 177.300 0.082 0.000 1.145 71 P CA 1.153 64.306 63.100 0.087 0.000 0.795 71 P CB 0.041 31.780 31.700 0.065 0.000 0.775 72 D N -2.025 118.420 120.400 0.075 0.000 2.339 72 D HA -0.083 4.557 4.640 -0.000 0.000 0.217 72 D C 0.343 176.663 176.300 0.032 0.000 1.050 72 D CA -0.312 53.710 54.000 0.037 0.000 0.856 72 D CB -1.328 39.473 40.800 0.001 0.000 0.922 72 D HN 0.215 nan 8.370 nan 0.000 0.518 73 H N 1.010 120.096 119.070 0.028 0.000 2.803 73 H HA 0.248 4.804 4.556 -0.000 0.000 0.330 73 H C -0.317 175.049 175.328 0.063 0.000 1.057 73 H CA -0.022 56.050 56.048 0.039 0.000 1.458 73 H CB 0.665 30.474 29.762 0.078 0.000 1.470 73 H HN -0.296 nan 8.280 nan 0.000 0.560 74 K N 3.279 123.605 120.400 -0.122 0.000 2.276 74 K HA 0.297 4.617 4.320 -0.000 0.000 0.283 74 K C -0.981 175.894 176.600 0.459 0.000 1.044 74 K CA -0.331 56.024 56.287 0.112 0.000 0.944 74 K CB 1.192 33.590 32.500 -0.170 0.000 1.012 74 K HN 0.263 nan 8.250 nan 0.000 0.472 75 V N 3.819 124.029 119.914 0.493 0.000 2.555 75 V HA 0.313 4.433 4.120 -0.000 0.000 0.302 75 V C -0.784 175.501 176.094 0.319 0.000 1.038 75 V CA -1.177 61.385 62.300 0.436 0.000 0.887 75 V CB 1.729 33.703 31.823 0.251 0.000 0.991 75 V HN 0.541 nan 8.190 nan 0.000 0.434 76 L N 5.136 126.409 121.223 0.083 0.000 2.331 76 L HA 0.655 4.995 4.340 -0.000 0.000 0.278 76 L C 0.450 177.248 176.870 -0.119 0.000 1.106 76 L CA 1.012 55.622 54.840 -0.383 0.000 0.824 76 L CB 1.098 42.834 42.059 -0.539 0.000 1.142 76 L HN 1.011 nan 8.230 nan 0.000 0.443 77 T N 0.241 114.713 114.554 -0.136 0.000 2.864 77 T HA 0.371 4.721 4.350 -0.000 0.000 0.289 77 T C 0.596 175.206 174.700 -0.150 0.000 1.082 77 T CA -0.159 61.919 62.100 -0.035 0.000 1.009 77 T CB 1.096 69.958 68.868 -0.010 0.000 1.234 77 T HN 0.692 nan 8.240 nan 0.000 0.526 78 E N -0.231 119.685 120.200 -0.473 0.000 2.472 78 E HA -0.121 4.229 4.350 -0.000 0.000 0.200 78 E C 0.002 176.215 176.600 -0.645 0.000 1.046 78 E CA 0.932 56.887 56.400 -0.741 0.000 0.871 78 E CB -0.455 28.484 29.700 -1.268 0.000 0.806 78 E HN 0.748 nan 8.360 nan 0.000 0.533 79 Y N 0.653 120.875 120.300 -0.131 0.000 2.555 79 Y HA 0.398 4.948 4.550 -0.000 0.000 0.259 79 Y C 1.217 177.071 175.900 -0.078 0.000 1.179 79 Y CA 0.035 58.082 58.100 -0.089 0.000 1.230 79 Y CB 1.056 39.474 38.460 -0.069 0.000 1.146 79 Y HN 0.226 nan 8.280 nan 0.000 0.526 80 G N -0.661 108.103 108.800 -0.060 0.000 2.500 80 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.209 80 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.209 80 G C -1.087 173.692 174.900 -0.202 0.000 1.283 80 G CA -1.179 43.829 45.100 -0.155 0.000 0.960 80 G HN 0.153 nan 8.290 nan 0.000 0.528 81 W N 1.176 122.524 121.300 0.081 0.000 2.266 81 W HA 0.686 5.346 4.660 -0.000 0.000 0.317 81 W C 1.132 177.679 176.519 0.046 0.000 1.310 81 W CA -0.183 57.201 57.345 0.064 0.000 1.207 81 W CB 0.691 30.171 29.460 0.033 0.000 1.199 81 W HN 0.506 nan 8.180 nan 0.000 0.544 82 R N 2.196 122.868 120.500 0.287 0.000 2.673 82 R HA 0.627 4.967 4.340 -0.000 0.000 0.281 82 R C -0.594 175.805 176.300 0.166 0.000 0.991 82 R CA -1.236 54.971 56.100 0.178 0.000 0.896 82 R CB 1.780 32.161 30.300 0.135 0.000 1.201 82 R HN 0.546 nan 8.270 nan 0.000 0.457 83 A N 1.558 124.442 122.820 0.107 0.000 2.488 83 A HA 0.370 4.690 4.320 -0.000 0.000 0.249 83 A C 1.318 178.963 177.584 0.102 0.000 1.083 83 A CA 0.441 52.531 52.037 0.088 0.000 0.768 83 A CB 0.476 19.506 19.000 0.050 0.000 1.017 83 A HN 0.968 nan 8.150 nan 0.000 0.496 84 A N 3.118 126.014 122.820 0.127 0.000 1.917 84 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 84 A C 2.181 179.808 177.584 0.072 0.000 1.182 84 A CA 2.307 54.410 52.037 0.110 0.000 0.633 84 A CB -1.148 17.930 19.000 0.129 0.000 0.819 84 A HN 1.524 nan 8.150 nan 0.000 0.448 85 G N -1.065 107.776 108.800 0.068 0.000 2.535 85 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.218 85 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.218 85 G C 1.192 176.116 174.900 0.039 0.000 1.122 85 G CA 0.874 46.004 45.100 0.050 0.000 0.769 85 G HN 0.709 nan 8.290 nan 0.000 0.549 86 E N -0.680 119.546 120.200 0.043 0.000 2.476 86 E HA 0.220 4.570 4.350 -0.000 0.000 0.199 86 E C 0.437 177.057 176.600 0.034 0.000 1.021 86 E CA -0.427 55.995 56.400 0.035 0.000 0.907 86 E CB 0.358 30.080 29.700 0.037 0.000 0.974 86 E HN 0.318 nan 8.360 nan 0.000 0.489 87 L N 1.956 123.203 121.223 0.040 0.000 2.417 87 L HA 0.262 4.602 4.340 -0.000 0.000 0.268 87 L C 0.593 177.474 176.870 0.018 0.000 1.158 87 L CA -0.185 54.676 54.840 0.035 0.000 0.819 87 L CB 0.402 42.486 42.059 0.041 0.000 1.112 87 L HN -0.050 nan 8.230 nan 0.000 0.458 88 R N 1.332 121.841 120.500 0.016 0.000 2.912 88 R HA 0.341 4.681 4.340 -0.000 0.000 0.262 88 R C -0.795 175.506 176.300 0.002 0.000 1.057 88 R CA -1.207 54.897 56.100 0.006 0.000 0.981 88 R CB 1.432 31.736 30.300 0.006 0.000 1.201 88 R HN 0.438 nan 8.270 nan 0.000 0.484 89 K N 0.316 120.714 120.400 -0.004 0.000 2.511 89 K HA 0.049 4.369 4.320 -0.000 0.000 0.280 89 K C 0.695 177.295 176.600 -0.000 0.000 1.008 89 K CA 1.656 57.938 56.287 -0.007 0.000 1.050 89 K CB -0.003 32.492 32.500 -0.010 0.000 0.889 89 K HN 0.746 nan 8.250 nan 0.000 0.484 90 G N 3.168 111.968 108.800 0.000 0.000 2.258 90 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.233 90 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.233 90 G C -0.324 174.586 174.900 0.015 0.000 1.006 90 G CA 0.112 45.216 45.100 0.006 0.000 0.620 90 G HN 0.720 nan 8.290 nan 0.000 0.511 91 D N 1.250 121.663 120.400 0.022 0.000 2.399 91 D HA 0.445 5.085 4.640 -0.000 0.000 0.241 91 D C 1.005 177.325 176.300 0.034 0.000 1.133 91 D CA 0.212 54.235 54.000 0.038 0.000 0.890 91 D CB 0.525 41.353 40.800 0.047 0.000 1.201 91 D HN 0.420 nan 8.370 nan 0.000 0.432 92 R N 0.414 120.932 120.500 0.030 0.000 2.428 92 R HA 0.555 4.895 4.340 -0.000 0.000 0.294 92 R C -0.309 176.039 176.300 0.081 0.000 1.000 92 R CA -0.903 55.220 56.100 0.038 0.000 0.960 92 R CB 1.492 31.782 30.300 -0.017 0.000 1.076 92 R HN 0.276 nan 8.270 nan 0.000 0.475 93 V N -1.261 118.735 119.914 0.137 0.000 3.001 93 V HA 0.772 4.892 4.120 -0.000 0.000 0.314 93 V C -0.142 176.048 176.094 0.161 0.000 1.099 93 V CA -1.356 61.030 62.300 0.144 0.000 0.989 93 V CB 1.836 33.704 31.823 0.074 0.000 1.040 93 V HN 0.862 nan 8.190 nan 0.000 0.434 94 A N 2.480 125.332 122.820 0.053 0.000 2.491 94 A HA 0.526 4.846 4.320 -0.000 0.000 0.261 94 A C 0.083 177.570 177.584 -0.161 0.000 1.101 94 A CA 0.048 51.935 52.037 -0.249 0.000 0.772 94 A CB 0.016 18.869 19.000 -0.244 0.000 1.043 94 A HN 1.094 nan 8.150 nan 0.000 0.501 95 Q N 3.894 123.565 119.800 -0.215 0.000 2.533 95 Q HA 0.358 4.698 4.340 -0.000 0.000 0.251 95 Q C -2.878 173.046 176.000 -0.125 0.000 0.966 95 Q CA -1.906 53.828 55.803 -0.114 0.000 0.714 95 Q CB 1.812 30.505 28.738 -0.074 0.000 1.284 95 Q HN 0.431 nan 8.270 nan 0.000 0.478 96 P HA 0.080 nan 4.420 nan 0.000 0.268 96 P C -1.218 176.058 177.300 -0.041 0.000 1.204 96 P CA 0.290 63.355 63.100 -0.059 0.000 0.768 96 P CB 0.572 32.270 31.700 -0.004 0.000 0.842 97 R N 2.396 122.877 120.500 -0.031 0.000 2.651 97 R HA 0.487 4.827 4.340 -0.000 0.000 0.278 97 R C -0.215 176.097 176.300 0.020 0.000 1.010 97 R CA -0.959 55.128 56.100 -0.020 0.000 0.896 97 R CB 2.416 32.697 30.300 -0.031 0.000 1.211 97 R HN 0.385 nan 8.270 nan 0.000 0.456 98 R N 0.964 121.482 120.500 0.030 0.000 2.500 98 R HA 0.206 4.546 4.340 -0.000 0.000 0.275 98 R C -0.256 176.114 176.300 0.117 0.000 1.051 98 R CA -0.650 55.499 56.100 0.081 0.000 1.088 98 R CB 0.561 30.907 30.300 0.076 0.000 1.063 98 R HN 0.427 nan 8.270 nan 0.000 0.511 99 F N 3.210 123.170 119.950 0.016 0.000 2.612 99 F HA -0.119 4.408 4.527 -0.000 0.000 0.389 99 F C 0.644 176.472 175.800 0.046 0.000 1.055 99 F CA 0.259 58.274 58.000 0.026 0.000 1.232 99 F CB 0.378 39.386 39.000 0.014 0.000 1.044 99 F HN 0.614 nan 8.300 nan 0.000 0.560 100 D N 2.408 122.465 120.400 -0.573 0.000 2.469 100 D HA 0.196 4.835 4.640 -0.000 0.000 0.213 100 D C 1.497 177.418 176.300 -0.631 0.000 1.135 100 D CA 0.474 54.238 54.000 -0.394 0.000 0.834 100 D CB 0.008 40.819 40.800 0.018 0.000 1.009 100 D HN 0.858 nan 8.370 nan 0.000 0.507 101 G N -0.309 107.695 108.800 -1.327 0.000 2.205 101 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.261 101 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.261 101 G C 0.086 174.733 174.900 -0.422 0.000 0.980 101 G CA 0.377 44.965 45.100 -0.853 0.000 0.632 101 G HN 0.324 nan 8.290 nan 0.000 0.533 400 L N 2.725 123.835 121.223 -0.189 0.000 2.439 400 L HA 0.515 4.855 4.340 -0.000 0.000 0.261 400 L C 1.263 178.091 176.870 -0.071 0.000 1.153 400 L CA 0.136 54.921 54.840 -0.091 0.000 0.808 400 L CB 1.024 43.048 42.059 -0.057 0.000 1.126 400 L HN 0.989 nan 8.230 nan 0.000 0.460 401 A N 1.010 123.818 122.820 -0.019 0.000 2.014 401 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 401 A C 0.824 178.417 177.584 0.014 0.000 1.163 401 A CA 0.383 52.419 52.037 -0.001 0.000 0.652 401 A CB -0.369 18.648 19.000 0.028 0.000 0.808 401 A HN 0.769 nan 8.150 nan 0.000 0.449 402 E N 0.793 121.008 120.200 0.026 0.000 2.481 402 E HA 0.155 4.505 4.350 -0.000 0.000 0.263 402 E C 0.078 176.677 176.600 -0.001 0.000 0.992 402 E CA 0.452 56.872 56.400 0.033 0.000 0.938 402 E CB 0.357 30.091 29.700 0.056 0.000 0.933 402 E HN 0.512 nan 8.360 nan 0.000 0.453 403 E N 2.096 122.297 120.200 0.002 0.000 2.195 403 E HA 0.254 4.604 4.350 -0.000 0.000 0.271 403 E C -1.105 175.461 176.600 -0.056 0.000 0.923 403 E CA -1.121 55.268 56.400 -0.018 0.000 0.790 403 E CB 0.938 30.643 29.700 0.008 0.000 1.155 403 E HN 0.261 nan 8.360 nan 0.000 0.402 404 L N 5.004 126.175 121.223 -0.087 0.000 2.433 404 L HA 0.208 4.548 4.340 -0.000 0.000 0.275 404 L C -0.620 176.095 176.870 -0.257 0.000 1.128 404 L CA 0.433 55.163 54.840 -0.183 0.000 0.875 404 L CB -0.108 41.840 42.059 -0.185 0.000 1.171 404 L HN 0.468 nan 8.230 nan 0.000 0.463 405 R N 3.948 124.257 120.500 -0.318 0.000 2.939 405 R HA 0.507 4.847 4.340 -0.000 0.000 0.254 405 R C -1.402 174.589 176.300 -0.514 0.000 1.123 405 R CA -0.772 55.163 56.100 -0.274 0.000 1.020 405 R CB 1.166 31.404 30.300 -0.105 0.000 1.206 405 R HN 0.453 nan 8.270 nan 0.000 0.491 406 Y N -0.908 119.366 120.300 -0.044 0.000 2.446 406 Y HA 0.449 4.999 4.550 -0.000 0.000 0.345 406 Y C -0.009 175.865 175.900 -0.044 0.000 0.984 406 Y CA -0.354 57.713 58.100 -0.054 0.000 1.058 406 Y CB 2.551 40.965 38.460 -0.077 0.000 1.220 406 Y HN 0.361 nan 8.280 nan 0.000 0.455 407 S N 1.412 117.173 115.700 0.102 0.000 2.548 407 S HA 0.635 5.105 4.470 -0.000 0.000 0.286 407 S C -0.836 173.791 174.600 0.044 0.000 1.098 407 S CA -0.953 57.273 58.200 0.044 0.000 0.930 407 S CB 1.652 64.852 63.200 0.000 0.000 1.070 407 S HN 0.536 nan 8.310 nan 0.000 0.480 408 V N 0.615 120.542 119.914 0.021 0.000 2.785 408 V HA 0.595 4.715 4.120 -0.000 0.000 0.300 408 V C -0.103 175.991 176.094 -0.000 0.000 1.062 408 V CA -0.655 61.653 62.300 0.014 0.000 1.029 408 V CB 0.280 32.106 31.823 0.006 0.000 1.024 408 V HN 0.804 nan 8.190 nan 0.000 0.477 409 I N 4.266 124.835 120.570 -0.001 0.000 2.396 409 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 409 I C 1.424 177.528 176.117 -0.022 0.000 1.056 409 I CA -0.289 61.000 61.300 -0.017 0.000 1.365 409 I CB 1.073 39.064 38.000 -0.015 0.000 1.407 409 I HN 0.706 nan 8.210 nan 0.000 0.509 410 R N 4.298 124.778 120.500 -0.033 0.000 2.173 410 R HA 0.177 4.516 4.340 -0.000 0.000 0.208 410 R C 0.299 176.579 176.300 -0.034 0.000 1.035 410 R CA 0.466 56.548 56.100 -0.030 0.000 1.004 410 R CB 0.264 30.545 30.300 -0.033 0.000 0.917 410 R HN 0.660 nan 8.270 nan 0.000 0.462 411 E N 0.108 120.278 120.200 -0.049 0.000 2.378 411 E HA 0.210 4.560 4.350 -0.000 0.000 0.283 411 E C -1.738 174.815 176.600 -0.080 0.000 0.979 411 E CA -0.386 55.982 56.400 -0.053 0.000 0.795 411 E CB 2.346 32.017 29.700 -0.049 0.000 1.221 411 E HN -0.221 nan 8.360 nan 0.000 0.428 412 V N 4.580 124.457 119.914 -0.063 0.000 2.370 412 V HA 0.363 4.483 4.120 -0.000 0.000 0.283 412 V C -0.253 175.800 176.094 -0.068 0.000 1.023 412 V CA -0.767 61.487 62.300 -0.076 0.000 0.857 412 V CB 1.147 32.946 31.823 -0.039 0.000 0.985 412 V HN 0.545 nan 8.190 nan 0.000 0.443 413 L N 6.431 127.580 121.223 -0.122 0.000 2.343 413 L HA 0.562 4.902 4.340 -0.000 0.000 0.275 413 L C -2.204 174.703 176.870 0.061 0.000 1.056 413 L CA -2.035 52.779 54.840 -0.044 0.000 0.804 413 L CB 1.081 43.062 42.059 -0.131 0.000 1.203 413 L HN 0.392 nan 8.230 nan 0.000 0.440 414 P HA 0.010 nan 4.420 nan 0.000 0.267 414 P C 0.089 177.516 177.300 0.212 0.000 1.200 414 P CA -0.031 63.151 63.100 0.136 0.000 0.772 414 P CB 0.409 32.176 31.700 0.111 0.000 0.855 415 T N 2.466 117.113 114.554 0.154 0.000 2.932 415 T HA 0.257 4.607 4.350 -0.000 0.000 0.312 415 T C 0.102 174.877 174.700 0.124 0.000 1.071 415 T CA -0.017 62.178 62.100 0.158 0.000 1.128 415 T CB -0.118 68.809 68.868 0.099 0.000 0.984 415 T HN 0.564 nan 8.240 nan 0.000 0.549 416 R N 2.478 123.035 120.500 0.096 0.000 2.734 416 R HA 0.581 4.921 4.340 -0.000 0.000 0.271 416 R C -1.204 175.083 176.300 -0.021 0.000 1.021 416 R CA -1.327 54.774 56.100 0.002 0.000 0.893 416 R CB 0.990 31.233 30.300 -0.095 0.000 1.244 416 R HN 0.356 nan 8.270 nan 0.000 0.464 417 R N 0.570 121.044 120.500 -0.044 0.000 2.308 417 R HA 0.711 5.051 4.340 -0.000 0.000 0.305 417 R C -0.740 175.517 176.300 -0.071 0.000 1.053 417 R CA -0.363 55.712 56.100 -0.040 0.000 0.957 417 R CB 1.494 31.775 30.300 -0.031 0.000 1.022 417 R HN 0.801 nan 8.270 nan 0.000 0.461 418 A N 2.938 125.724 122.820 -0.056 0.000 2.604 418 A HA 0.467 4.787 4.320 -0.000 0.000 0.295 418 A C -0.659 176.898 177.584 -0.045 0.000 1.067 418 A CA -0.883 51.118 52.037 -0.061 0.000 0.683 418 A CB 1.413 20.357 19.000 -0.093 0.000 1.281 418 A HN 0.618 nan 8.150 nan 0.000 0.407 419 R N 0.700 121.181 120.500 -0.030 0.000 2.590 419 R HA 0.457 4.797 4.340 -0.000 0.000 0.274 419 R C 0.154 176.352 176.300 -0.170 0.000 1.061 419 R CA 0.750 56.782 56.100 -0.113 0.000 1.081 419 R CB 0.547 30.831 30.300 -0.026 0.000 0.984 419 R HN 0.865 nan 8.270 nan 0.000 0.448 420 T N -0.681 113.614 114.554 -0.432 0.000 2.916 420 T HA 0.743 5.093 4.350 -0.000 0.000 0.292 420 T C -0.556 173.688 174.700 -0.760 0.000 1.064 420 T CA -0.758 61.150 62.100 -0.319 0.000 1.011 420 T CB 1.225 70.041 68.868 -0.086 0.000 1.152 420 T HN 0.353 nan 8.240 nan 0.000 0.510 421 F N -0.557 119.460 119.950 0.110 0.000 2.715 421 F HA 0.790 5.317 4.527 -0.000 0.000 0.318 421 F C -0.552 175.352 175.800 0.174 0.000 1.141 421 F CA -0.945 57.145 58.000 0.150 0.000 0.950 421 F CB 2.046 41.132 39.000 0.144 0.000 1.374 421 F HN 0.747 nan 8.300 nan 0.000 0.477 422 D N 0.151 120.817 120.400 0.442 0.000 2.609 422 D HA 0.764 5.404 4.640 -0.000 0.000 0.239 422 D C -1.720 174.830 176.300 0.416 0.000 1.229 422 D CA -0.222 53.991 54.000 0.356 0.000 0.808 422 D CB 2.154 43.086 40.800 0.219 0.000 1.448 422 D HN 0.479 nan 8.370 nan 0.000 0.433 423 L N 1.204 122.594 121.223 0.278 0.000 2.409 423 L HA 0.535 4.875 4.340 -0.000 0.000 0.262 423 L C -0.604 176.315 176.870 0.082 0.000 0.992 423 L CA -0.976 53.949 54.840 0.142 0.000 0.817 423 L CB 2.190 44.268 42.059 0.030 0.000 1.350 423 L HN 0.244 nan 8.230 nan 0.000 0.411 424 E N 1.952 122.134 120.200 -0.029 0.000 2.151 424 E HA 0.438 4.788 4.350 -0.000 0.000 0.275 424 E C -1.155 175.309 176.600 -0.226 0.000 0.936 424 E CA -0.472 55.886 56.400 -0.070 0.000 0.777 424 E CB 2.545 32.245 29.700 0.000 0.000 1.108 424 E HN 0.166 nan 8.360 nan 0.000 0.401 425 V N 3.215 122.992 119.914 -0.229 0.000 2.370 425 V HA 0.125 4.245 4.120 -0.000 0.000 0.283 425 V C 0.571 176.467 176.094 -0.331 0.000 1.023 425 V CA -0.824 61.330 62.300 -0.243 0.000 0.857 425 V CB 1.422 33.151 31.823 -0.157 0.000 0.985 425 V HN 0.614 nan 8.190 nan 0.000 0.443 426 E N 4.237 124.275 120.200 -0.270 0.000 2.568 426 E HA -0.084 4.266 4.350 -0.000 0.000 0.262 426 E C 1.070 177.523 176.600 -0.246 0.000 0.961 426 E CA 1.125 57.375 56.400 -0.250 0.000 0.945 426 E CB 0.328 29.928 29.700 -0.166 0.000 0.924 426 E HN 0.869 nan 8.360 nan 0.000 0.467 427 E N 1.850 121.898 120.200 -0.253 0.000 4.665 427 E HA -0.345 4.005 4.350 -0.000 0.000 0.181 427 E C 0.997 177.531 176.600 -0.110 0.000 1.307 427 E CA 2.141 58.450 56.400 -0.150 0.000 2.299 427 E CB -1.282 28.363 29.700 -0.093 0.000 1.862 427 E HN 0.723 nan 8.360 nan 0.000 0.373 428 L N 0.152 121.300 121.223 -0.126 0.000 2.418 428 L HA 0.063 4.403 4.340 -0.000 0.000 0.218 428 L C 0.808 177.701 176.870 0.038 0.000 1.125 428 L CA 0.904 55.733 54.840 -0.018 0.000 0.835 428 L CB -0.214 41.843 42.059 -0.004 0.000 0.953 428 L HN 0.353 nan 8.230 nan 0.000 0.454 429 H N 0.649 119.667 119.070 -0.086 0.000 2.861 429 H HA -0.145 4.411 4.556 -0.000 0.000 0.289 429 H C 0.331 175.532 175.328 -0.213 0.000 1.176 429 H CA 1.063 57.005 56.048 -0.175 0.000 1.146 429 H CB -1.846 27.773 29.762 -0.240 0.000 1.330 429 H HN 0.531 nan 8.280 nan 0.000 0.379 430 T N -1.865 112.687 114.554 -0.003 0.000 2.864 430 T HA 0.779 5.129 4.350 -0.000 0.000 0.299 430 T C -0.033 174.720 174.700 0.088 0.000 1.166 430 T CA -0.516 61.635 62.100 0.084 0.000 1.007 430 T CB 3.359 72.377 68.868 0.250 0.000 1.219 430 T HN 0.439 nan 8.240 nan 0.000 0.506 431 L N -1.614 119.693 121.223 0.139 0.000 2.710 431 L HA 0.868 5.208 4.340 -0.000 0.000 0.260 431 L C -1.804 175.155 176.870 0.150 0.000 0.993 431 L CA -1.471 53.441 54.840 0.120 0.000 0.877 431 L CB 1.448 43.560 42.059 0.088 0.000 1.461 431 L HN 0.541 nan 8.230 nan 0.000 0.413 432 V N 1.657 121.656 119.914 0.141 0.000 2.407 432 V HA 0.817 4.937 4.120 -0.000 0.000 0.278 432 V C 0.430 176.612 176.094 0.147 0.000 1.037 432 V CA 0.341 62.729 62.300 0.146 0.000 0.900 432 V CB 1.089 33.011 31.823 0.165 0.000 0.983 432 V HN 0.926 nan 8.190 nan 0.000 0.459 433 A N 3.904 126.801 122.820 0.127 0.000 2.343 433 A HA 0.743 5.063 4.320 -0.000 0.000 0.308 433 A C 0.331 177.968 177.584 0.087 0.000 1.092 433 A CA -0.406 51.699 52.037 0.112 0.000 0.751 433 A CB 0.871 19.930 19.000 0.097 0.000 1.203 433 A HN 0.798 nan 8.150 nan 0.000 0.452 434 E N 1.103 121.353 120.200 0.083 0.000 2.539 434 E HA -0.267 4.082 4.350 -0.000 0.000 0.253 434 E C 1.065 177.683 176.600 0.030 0.000 1.145 434 E CA 1.927 58.358 56.400 0.053 0.000 0.738 434 E CB -1.682 28.042 29.700 0.041 0.000 1.308 434 E HN 2.309 nan 8.360 nan 0.000 0.409 435 G N -1.921 106.904 108.800 0.041 0.000 2.184 435 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.264 435 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.264 435 G C 0.376 175.288 174.900 0.020 0.000 0.975 435 G CA 0.428 45.537 45.100 0.015 0.000 0.642 435 G HN 0.374 nan 8.290 nan 0.000 0.536 436 V N 0.872 120.811 119.914 0.042 0.000 2.483 436 V HA 0.582 4.702 4.120 -0.000 0.000 0.295 436 V C 0.830 176.976 176.094 0.086 0.000 1.035 436 V CA -0.898 61.429 62.300 0.046 0.000 0.896 436 V CB 2.013 33.867 31.823 0.050 0.000 0.986 436 V HN 0.221 nan 8.190 nan 0.000 0.447 437 V N 5.821 125.781 119.914 0.076 0.000 2.439 437 V HA 0.277 4.397 4.120 -0.000 0.000 0.271 437 V C 0.215 176.457 176.094 0.247 0.000 1.040 437 V CA 0.092 62.472 62.300 0.132 0.000 1.002 437 V CB 1.015 32.879 31.823 0.067 0.000 1.000 437 V HN 0.738 nan 8.190 nan 0.000 0.477 438 V N 2.474 122.586 119.914 0.331 0.000 3.046 438 V HA 0.607 4.727 4.120 -0.000 0.000 0.316 438 V C 0.207 176.616 176.094 0.524 0.000 1.104 438 V CA -0.906 61.685 62.300 0.486 0.000 1.006 438 V CB 1.775 33.837 31.823 0.399 0.000 1.058 438 V HN 0.817 nan 8.190 nan 0.000 0.440 439 H N 0.000 119.257 119.070 0.311 0.000 2.539 439 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 439 H CA 0.000 55.900 56.048 -0.247 0.000 1.023 439 H CB 0.000 29.313 29.762 -0.748 0.000 1.292 439 H HN 0.000 nan 8.280 nan 0.000 0.496