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 3mzg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLPPGKPEIF KcRSPNKETF TcWWRPGTDG GLPTNYSLTY HREGETLMHE DATA SEQUENCE cPDYITGGPN ScHFGKQYTS MWRTYIMMVN ATNQMGSSFS DELYVDVTYI DATA SEQUENCE VQPDPPLELA VEVKQPEDRK PYLWIKWSPP TLIDLKTGWF TLLYEIRLKP DATA SEQUENCE EKAAEWEIHF AGQQTEFKIL SLHPGQKYLV QVRCKPDHGY WSAWSPATFI DATA SEQUENCE QIPSDF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 L N 3.809 125.029 121.223 -0.005 0.000 2.334 2 L HA 0.672 5.015 4.340 0.004 0.000 0.277 2 L C -2.105 174.759 176.870 -0.011 0.000 1.075 2 L CA -1.885 52.952 54.840 -0.004 0.000 0.804 2 L CB 0.551 42.610 42.059 0.000 0.000 1.174 2 L HN 0.118 nan 8.230 nan 0.000 0.438 3 P HA 0.295 nan 4.420 nan 0.000 0.274 3 P C -2.763 174.524 177.300 -0.022 0.000 1.256 3 P CA -1.738 61.349 63.100 -0.021 0.000 0.795 3 P CB -0.215 31.478 31.700 -0.013 0.000 1.038 4 P HA 0.098 nan 4.420 nan 0.000 0.269 4 P C 0.627 177.927 177.300 0.000 0.000 1.215 4 P CA 0.393 63.474 63.100 -0.032 0.000 0.780 4 P CB 0.066 31.716 31.700 -0.083 0.000 0.898 5 G N 1.437 110.253 108.800 0.026 0.000 2.588 5 G HA2 0.154 4.117 3.960 0.004 0.000 0.278 5 G HA3 0.154 4.117 3.960 0.004 0.000 0.278 5 G C -0.572 174.363 174.900 0.059 0.000 1.307 5 G CA -0.529 44.597 45.100 0.044 0.000 1.016 5 G HN 0.433 nan 8.290 nan 0.000 0.503 6 K N 1.467 121.910 120.400 0.072 0.000 2.363 6 K HA 0.210 4.533 4.320 0.004 0.000 0.289 6 K C -1.858 174.810 176.600 0.114 0.000 1.063 6 K CA -1.225 55.114 56.287 0.087 0.000 0.967 6 K CB 0.657 33.211 32.500 0.090 0.000 0.987 6 K HN 0.183 nan 8.250 nan 0.000 0.473 7 P HA 0.072 nan 4.420 nan 0.000 0.275 7 P C -1.219 176.188 177.300 0.179 0.000 1.266 7 P CA -0.228 62.980 63.100 0.180 0.000 0.793 7 P CB 0.721 32.525 31.700 0.174 0.000 1.074 8 E N 0.300 120.651 120.200 0.251 0.000 2.278 8 E HA 0.337 4.690 4.350 0.004 0.000 0.272 8 E C -0.901 175.924 176.600 0.376 0.000 0.890 8 E CA -0.619 55.940 56.400 0.265 0.000 0.770 8 E CB 1.259 31.107 29.700 0.246 0.000 1.212 8 E HN 0.308 nan 8.360 nan 0.000 0.415 9 I N 6.769 127.513 120.570 0.290 0.000 2.347 9 I HA 0.091 4.263 4.170 0.004 0.000 0.294 9 I C 0.649 176.913 176.117 0.246 0.000 1.090 9 I CA -0.075 61.387 61.300 0.270 0.000 1.314 9 I CB -0.055 38.053 38.000 0.180 0.000 1.423 9 I HN 0.547 nan 8.210 nan 0.000 0.503 10 F N 4.251 124.335 119.950 0.223 0.000 2.731 10 F HA 0.456 4.985 4.527 0.003 0.000 0.298 10 F C 0.502 176.404 175.800 0.169 0.000 1.106 10 F CA -0.452 57.648 58.000 0.167 0.000 1.329 10 F CB 0.131 39.210 39.000 0.131 0.000 1.100 10 F HN 0.190 nan 8.300 nan 0.000 0.592 11 K N 0.387 120.646 120.400 -0.235 0.000 2.542 11 K HA 0.583 4.905 4.320 0.004 0.000 0.259 11 K C -2.059 174.605 176.600 0.106 0.000 0.932 11 K CA -0.542 55.737 56.287 -0.014 0.000 0.820 11 K CB 2.062 34.541 32.500 -0.035 0.000 1.345 11 K HN 0.150 nan 8.250 nan 0.000 0.432 12 c N 2.483 121.168 118.600 0.143 0.000 2.712 12 c HA 0.715 5.288 4.570 0.004 0.000 0.308 12 c C -1.070 173.143 174.090 0.205 0.000 1.201 12 c CA -0.883 55.532 56.329 0.143 0.000 1.554 12 c CB 1.492 44.062 42.510 0.100 0.000 2.117 12 c HN 0.747 nan 8.230 nan 0.000 0.480 13 R N 1.115 121.765 120.500 0.250 0.000 2.668 13 R HA 0.631 4.974 4.340 0.004 0.000 0.272 13 R C -1.153 175.278 176.300 0.218 0.000 1.019 13 R CA -0.373 55.866 56.100 0.232 0.000 0.894 13 R CB 2.005 32.486 30.300 0.303 0.000 1.228 13 R HN 0.746 nan 8.270 nan 0.000 0.460 14 S N 2.289 118.083 115.700 0.158 0.000 2.478 14 S HA 0.528 5.001 4.470 0.004 0.000 0.312 14 S C -1.872 172.822 174.600 0.156 0.000 1.094 14 S CA -1.647 56.647 58.200 0.157 0.000 1.081 14 S CB 1.357 64.594 63.200 0.061 0.000 1.007 14 S HN 0.353 nan 8.310 nan 0.000 0.475 15 P HA 0.165 nan 4.420 nan 0.000 0.239 15 P C -0.000 177.327 177.300 0.045 0.000 1.188 15 P CA 0.516 63.674 63.100 0.097 0.000 0.794 15 P CB -0.018 31.726 31.700 0.073 0.000 0.937 16 N N -1.252 117.514 118.700 0.111 0.000 2.127 16 N HA 0.037 4.779 4.740 0.004 0.000 0.229 16 N C 0.184 175.931 175.510 0.396 0.000 1.374 16 N CA -0.291 52.802 53.050 0.070 0.000 0.763 16 N CB -0.432 38.012 38.487 -0.071 0.000 1.269 16 N HN -0.158 nan 8.380 nan 0.000 0.516 17 K N -0.261 120.332 120.400 0.323 0.000 3.349 17 K HA -0.228 4.095 4.320 0.004 0.000 0.310 17 K C 0.023 176.822 176.600 0.330 0.000 1.267 17 K CA 1.704 58.133 56.287 0.236 0.000 0.920 17 K CB -1.157 31.428 32.500 0.142 0.000 1.240 17 K HN 0.527 nan 8.250 nan 0.000 0.453 18 E N -0.183 120.176 120.200 0.266 0.000 2.399 18 E HA 0.011 4.363 4.350 0.004 0.000 0.205 18 E C 0.604 177.286 176.600 0.136 0.000 0.906 18 E CA 1.001 57.511 56.400 0.183 0.000 0.998 18 E CB 0.886 30.665 29.700 0.132 0.000 1.002 18 E HN 0.476 nan 8.360 nan 0.000 0.501 19 T N -1.150 113.500 114.554 0.160 0.000 2.864 19 T HA 0.623 4.975 4.350 0.004 0.000 0.299 19 T C -0.797 174.051 174.700 0.246 0.000 1.166 19 T CA -1.025 61.166 62.100 0.153 0.000 1.007 19 T CB 1.625 70.570 68.868 0.127 0.000 1.219 19 T HN 0.124 nan 8.240 nan 0.000 0.506 20 F N -1.466 118.426 119.950 -0.095 0.000 2.715 20 F HA 0.875 5.404 4.527 0.004 0.000 0.318 20 F C -1.323 174.440 175.800 -0.063 0.000 1.141 20 F CA -1.068 56.877 58.000 -0.091 0.000 0.950 20 F CB 1.614 40.488 39.000 -0.209 0.000 1.374 20 F HN 0.707 nan 8.300 nan 0.000 0.477 21 T N 0.934 115.398 114.554 -0.149 0.000 2.933 21 T HA 0.569 4.921 4.350 0.004 0.000 0.305 21 T C -1.492 172.757 174.700 -0.751 0.000 1.092 21 T CA -0.494 61.288 62.100 -0.531 0.000 1.008 21 T CB 1.483 69.977 68.868 -0.623 0.000 1.102 21 T HN 0.877 nan 8.240 nan 0.000 0.469 22 c N 2.242 120.365 118.600 -0.794 0.000 2.667 22 c HA 0.780 5.353 4.570 0.004 0.000 0.323 22 c C -0.959 172.607 174.090 -0.872 0.000 1.214 22 c CA -0.876 55.088 56.329 -0.609 0.000 1.721 22 c CB 1.281 43.722 42.510 -0.114 0.000 2.275 22 c HN 0.780 nan 8.230 nan 0.000 0.491 23 W N 1.495 122.631 121.300 -0.275 0.000 2.915 23 W HA 0.522 5.184 4.660 0.004 0.000 0.337 23 W C -0.988 175.289 176.519 -0.402 0.000 1.102 23 W CA -0.476 56.578 57.345 -0.485 0.000 1.224 23 W CB 1.561 30.624 29.460 -0.662 0.000 1.416 23 W HN 0.981 nan 8.180 nan 0.000 0.503 24 W N 1.830 123.133 121.300 0.005 0.000 2.902 24 W HA 0.832 5.496 4.660 0.008 0.000 0.346 24 W C -1.237 175.479 176.519 0.329 0.000 1.139 24 W CA -1.596 55.831 57.345 0.137 0.000 1.139 24 W CB 1.031 30.490 29.460 -0.003 0.000 1.439 24 W HN 0.235 nan 8.180 nan 0.000 0.558 25 R N 2.061 122.934 120.500 0.621 0.000 2.686 25 R HA 0.521 4.864 4.340 0.004 0.000 0.286 25 R C -2.427 174.086 176.300 0.355 0.000 0.969 25 R CA -2.000 54.310 56.100 0.350 0.000 0.898 25 R CB 2.300 32.700 30.300 0.166 0.000 1.183 25 R HN 0.277 nan 8.270 nan 0.000 0.456 26 P HA 0.125 nan 4.420 nan 0.000 0.274 26 P C -0.329 177.097 177.300 0.210 0.000 1.246 26 P CA -0.310 62.994 63.100 0.339 0.000 0.795 26 P CB 0.699 32.604 31.700 0.342 0.000 1.006 27 G N 0.441 109.347 108.800 0.176 0.000 2.503 27 G HA2 0.450 4.413 3.960 0.004 0.000 0.257 27 G HA3 0.450 4.413 3.960 0.004 0.000 0.257 27 G C 0.009 174.961 174.900 0.088 0.000 1.214 27 G CA -0.196 44.973 45.100 0.116 0.000 0.839 27 G HN 0.609 nan 8.290 nan 0.000 0.559 28 T N -1.444 113.148 114.554 0.063 0.000 2.912 28 T HA 0.429 4.782 4.350 0.004 0.000 0.280 28 T C -0.017 174.707 174.700 0.039 0.000 0.989 28 T CA -0.090 62.039 62.100 0.047 0.000 0.995 28 T CB 1.387 70.275 68.868 0.034 0.000 1.077 28 T HN 0.669 nan 8.240 nan 0.000 0.531 29 D N -0.562 119.857 120.400 0.031 0.000 2.800 29 D HA -0.120 4.523 4.640 0.004 0.000 0.232 29 D C 0.401 176.718 176.300 0.027 0.000 1.137 29 D CA 1.095 55.111 54.000 0.026 0.000 0.718 29 D CB -1.581 39.234 40.800 0.025 0.000 1.084 29 D HN 1.011 nan 8.370 nan 0.000 0.432 30 G N -1.157 107.660 108.800 0.028 0.000 2.866 30 G HA2 0.679 4.642 3.960 0.004 0.000 0.289 30 G HA3 0.679 4.642 3.960 0.004 0.000 0.289 30 G C 0.196 175.105 174.900 0.014 0.000 1.396 30 G CA -0.120 44.992 45.100 0.020 0.000 0.848 30 G HN 0.256 nan 8.290 nan 0.000 0.515 31 G N -1.406 107.395 108.800 0.003 0.000 2.616 31 G HA2 0.484 4.447 3.960 0.004 0.000 0.268 31 G HA3 0.484 4.447 3.960 0.004 0.000 0.268 31 G C -0.419 174.475 174.900 -0.009 0.000 1.213 31 G CA -0.472 44.625 45.100 -0.005 0.000 0.926 31 G HN 0.753 nan 8.290 nan 0.000 0.523 32 L N 1.044 122.259 121.223 -0.013 0.000 2.367 32 L HA 0.421 4.764 4.340 0.004 0.000 0.275 32 L C -1.946 174.888 176.870 -0.059 0.000 1.129 32 L CA -1.260 53.572 54.840 -0.014 0.000 0.839 32 L CB 1.195 43.249 42.059 -0.007 0.000 1.133 32 L HN 0.207 nan 8.230 nan 0.000 0.453 33 P HA 0.289 nan 4.420 nan 0.000 0.284 33 P C -0.125 177.054 177.300 -0.201 0.000 1.253 33 P CA -0.431 62.527 63.100 -0.237 0.000 0.800 33 P CB 1.040 32.420 31.700 -0.533 0.000 0.961 34 T N -1.661 112.778 114.554 -0.191 0.000 3.022 34 T HA 0.191 4.544 4.350 0.004 0.000 0.250 34 T C 0.449 175.053 174.700 -0.161 0.000 1.060 34 T CA 0.157 62.175 62.100 -0.136 0.000 1.013 34 T CB -0.361 68.451 68.868 -0.093 0.000 0.982 34 T HN 0.388 nan 8.240 nan 0.000 0.508 35 N N -0.512 118.030 118.700 -0.264 0.000 2.484 35 N HA 0.505 5.248 4.740 0.004 0.000 0.269 35 N C -2.322 172.934 175.510 -0.424 0.000 1.237 35 N CA -0.785 52.118 53.050 -0.245 0.000 0.838 35 N CB 1.521 39.910 38.487 -0.163 0.000 1.593 35 N HN 0.130 nan 8.380 nan 0.000 0.485 36 Y N -0.091 120.128 120.300 -0.134 0.000 2.485 36 Y HA 0.622 5.177 4.550 0.009 0.000 0.345 36 Y C -0.244 175.493 175.900 -0.272 0.000 0.998 36 Y CA -0.677 57.301 58.100 -0.205 0.000 1.059 36 Y CB 2.425 40.824 38.460 -0.102 0.000 1.234 36 Y HN 0.403 nan 8.280 nan 0.000 0.461 37 S N 3.804 119.447 115.700 -0.096 0.000 2.647 37 S HA 0.553 5.025 4.470 0.004 0.000 0.300 37 S C -1.722 172.864 174.600 -0.023 0.000 1.129 37 S CA -0.644 57.551 58.200 -0.008 0.000 1.029 37 S CB 0.491 63.681 63.200 -0.016 0.000 1.007 37 S HN 0.692 nan 8.310 nan 0.000 0.484 38 L N 5.930 127.218 121.223 0.108 0.000 2.282 38 L HA 0.788 5.130 4.340 0.004 0.000 0.288 38 L C -0.137 176.814 176.870 0.135 0.000 1.033 38 L CA -0.027 54.808 54.840 -0.007 0.000 0.807 38 L CB 1.467 43.476 42.059 -0.083 0.000 1.209 38 L HN 0.848 nan 8.230 nan 0.000 0.423 39 T N 0.914 115.571 114.554 0.171 0.000 2.916 39 T HA 0.728 5.081 4.350 0.004 0.000 0.292 39 T C -0.830 174.074 174.700 0.340 0.000 1.064 39 T CA -0.591 61.641 62.100 0.219 0.000 1.011 39 T CB 1.815 70.766 68.868 0.139 0.000 1.152 39 T HN 0.620 nan 8.240 nan 0.000 0.510 40 Y N -1.498 118.919 120.300 0.194 0.000 2.670 40 Y HA 0.808 5.361 4.550 0.004 0.000 0.334 40 Y C -0.766 175.284 175.900 0.251 0.000 1.185 40 Y CA -1.548 56.658 58.100 0.177 0.000 1.053 40 Y CB 0.609 39.189 38.460 0.200 0.000 1.298 40 Y HN 1.196 nan 8.280 nan 0.000 0.459 41 H N -1.477 117.714 119.070 0.201 0.000 2.941 41 H HA 0.850 5.408 4.556 0.004 0.000 0.344 41 H C -1.374 174.056 175.328 0.170 0.000 1.235 41 H CA -1.509 54.614 56.048 0.125 0.000 1.149 41 H CB 1.825 31.600 29.762 0.022 0.000 1.885 41 H HN 0.717 nan 8.280 nan 0.000 0.558 42 R N 0.497 121.068 120.500 0.119 0.000 2.637 42 R HA 0.177 4.520 4.340 0.004 0.000 0.291 42 R C -0.656 175.665 176.300 0.035 0.000 0.963 42 R CA -1.041 55.014 56.100 -0.075 0.000 0.901 42 R CB 2.103 32.293 30.300 -0.184 0.000 1.160 42 R HN 0.871 nan 8.270 nan 0.000 0.457 43 E N 1.031 121.225 120.200 -0.010 0.000 2.708 43 E HA -0.111 4.242 4.350 0.004 0.000 0.260 43 E C 0.474 177.102 176.600 0.048 0.000 0.937 43 E CA 1.177 57.608 56.400 0.053 0.000 0.953 43 E CB 0.171 29.897 29.700 0.044 0.000 0.915 43 E HN 0.808 nan 8.360 nan 0.000 0.487 44 G N 3.294 112.136 108.800 0.069 0.000 2.143 44 G HA2 -0.292 3.670 3.960 0.004 0.000 0.248 44 G HA3 -0.292 3.670 3.960 0.004 0.000 0.248 44 G C -0.201 174.727 174.900 0.048 0.000 0.991 44 G CA 0.454 45.583 45.100 0.050 0.000 0.689 44 G HN 0.614 nan 8.290 nan 0.000 0.522 45 E N -1.321 118.918 120.200 0.066 0.000 2.367 45 E HA 0.551 4.903 4.350 0.004 0.000 0.273 45 E C 1.066 177.692 176.600 0.044 0.000 0.903 45 E CA -0.184 56.252 56.400 0.059 0.000 0.764 45 E CB 1.326 31.077 29.700 0.085 0.000 1.252 45 E HN 0.233 nan 8.360 nan 0.000 0.446 46 T N -1.013 113.539 114.554 -0.004 0.000 3.037 46 T HA 0.229 4.581 4.350 0.004 0.000 0.251 46 T C 0.969 175.610 174.700 -0.099 0.000 1.079 46 T CA -0.276 61.787 62.100 -0.062 0.000 1.067 46 T CB 0.120 68.946 68.868 -0.070 0.000 0.948 46 T HN 0.228 nan 8.240 nan 0.000 0.496 47 L N 2.217 123.387 121.223 -0.088 0.000 2.525 47 L HA 0.253 4.596 4.340 0.004 0.000 0.278 47 L C 0.495 177.195 176.870 -0.283 0.000 1.218 47 L CA -0.101 54.618 54.840 -0.202 0.000 0.878 47 L CB 0.718 42.627 42.059 -0.251 0.000 1.127 47 L HN 0.420 nan 8.230 nan 0.000 0.492 48 M N 4.379 123.789 119.600 -0.317 0.000 2.277 48 M HA 0.329 4.811 4.480 0.004 0.000 0.350 48 M C -0.929 175.080 176.300 -0.485 0.000 1.180 48 M CA -0.166 54.973 55.300 -0.268 0.000 1.103 48 M CB 0.761 33.274 32.600 -0.145 0.000 1.577 48 M HN 0.498 nan 8.290 nan 0.000 0.459 49 H N 1.823 120.680 119.070 -0.356 0.000 2.797 49 H HA 0.303 4.862 4.556 0.005 0.000 0.372 49 H C -1.506 173.644 175.328 -0.296 0.000 1.168 49 H CA -0.801 55.009 56.048 -0.396 0.000 1.163 49 H CB 1.792 31.154 29.762 -0.667 0.000 1.778 49 H HN 0.718 nan 8.280 nan 0.000 0.551 50 E N 0.949 121.156 120.200 0.013 0.000 2.301 50 E HA 0.148 4.500 4.350 0.004 0.000 0.275 50 E C -0.235 176.386 176.600 0.035 0.000 1.030 50 E CA -0.598 55.832 56.400 0.050 0.000 0.852 50 E CB 1.171 30.898 29.700 0.045 0.000 1.060 50 E HN 0.547 nan 8.360 nan 0.000 0.401 51 c N 7.314 125.881 118.600 -0.054 0.000 2.211 51 c HA -0.009 4.564 4.570 0.004 0.000 0.393 51 c C -1.085 172.635 174.090 -0.616 0.000 1.531 51 c CA -0.830 55.215 56.329 -0.473 0.000 1.465 51 c CB -0.010 41.946 42.510 -0.924 0.000 2.534 51 c HN 0.706 nan 8.230 nan 0.000 0.592 52 P HA 0.110 nan 4.420 nan 0.000 0.240 52 P C -0.223 176.765 177.300 -0.521 0.000 1.190 52 P CA 1.167 63.858 63.100 -0.682 0.000 0.781 52 P CB 0.135 31.071 31.700 -1.273 0.000 0.931 53 D N -0.928 119.106 120.400 -0.611 0.000 2.319 53 D HA 0.092 4.735 4.640 0.004 0.000 0.237 53 D C -0.356 175.739 176.300 -0.342 0.000 1.353 53 D CA -0.628 53.164 54.000 -0.347 0.000 0.992 53 D CB 0.059 40.736 40.800 -0.204 0.000 1.368 53 D HN -0.137 nan 8.370 nan 0.000 0.564 54 Y N 2.298 122.530 120.300 -0.113 0.000 2.490 54 Y HA 0.085 4.639 4.550 0.005 0.000 0.281 54 Y C 1.747 177.598 175.900 -0.081 0.000 1.174 54 Y CA -0.084 57.973 58.100 -0.072 0.000 1.295 54 Y CB 0.482 38.950 38.460 0.013 0.000 1.062 54 Y HN 0.416 nan 8.280 nan 0.000 0.522 55 I N -1.249 119.343 120.570 0.036 0.000 2.729 55 I HA -0.104 4.068 4.170 0.004 0.000 0.256 55 I C 2.112 178.196 176.117 -0.053 0.000 1.115 55 I CA 0.990 62.292 61.300 0.002 0.000 1.446 55 I CB -1.339 36.662 38.000 0.003 0.000 1.176 55 I HN 0.022 nan 8.210 nan 0.000 0.446 56 T N 0.980 115.470 114.554 -0.105 0.000 2.788 56 T HA -0.086 4.267 4.350 0.004 0.000 0.268 56 T C 1.649 176.244 174.700 -0.175 0.000 1.044 56 T CA 1.511 63.498 62.100 -0.188 0.000 1.139 56 T CB -0.523 68.107 68.868 -0.397 0.000 0.867 56 T HN 0.491 nan 8.240 nan 0.000 0.454 57 G N 0.061 108.771 108.800 -0.151 0.000 3.181 57 G HA2 0.457 4.420 3.960 0.004 0.000 0.219 57 G HA3 0.457 4.420 3.960 0.004 0.000 0.219 57 G C 0.830 175.756 174.900 0.043 0.000 1.182 57 G CA 0.226 45.289 45.100 -0.062 0.000 0.791 57 G HN 0.792 nan 8.290 nan 0.000 0.537 58 G N 0.213 109.004 108.800 -0.015 0.000 2.553 58 G HA2 -0.182 3.781 3.960 0.004 0.000 0.242 58 G HA3 -0.182 3.781 3.960 0.004 0.000 0.242 58 G C -2.637 172.238 174.900 -0.041 0.000 1.277 58 G CA -0.484 44.613 45.100 -0.005 0.000 0.910 58 G HN 0.294 nan 8.290 nan 0.000 0.576 59 P HA 0.295 nan 4.420 nan 0.000 0.267 59 P C 0.129 177.258 177.300 -0.284 0.000 1.205 59 P CA 0.477 63.510 63.100 -0.112 0.000 0.765 59 P CB 0.218 31.875 31.700 -0.071 0.000 0.828 60 N N -0.038 118.364 118.700 -0.496 0.000 2.714 60 N HA -0.143 4.599 4.740 0.004 0.000 0.253 60 N C -0.528 173.941 175.510 -1.735 0.000 1.024 60 N CA 1.285 53.548 53.050 -1.312 0.000 0.726 60 N CB -1.451 36.375 38.487 -1.103 0.000 0.908 60 N HN 0.568 nan 8.380 nan 0.000 0.542 61 S N -2.054 112.962 115.700 -1.140 0.000 2.627 61 S HA 0.743 5.216 4.470 0.004 0.000 0.283 61 S C -0.527 173.838 174.600 -0.392 0.000 1.127 61 S CA -0.744 56.966 58.200 -0.816 0.000 0.863 61 S CB 3.068 65.957 63.200 -0.518 0.000 1.121 61 S HN 0.408 nan 8.310 nan 0.000 0.479 62 c N 2.054 120.407 118.600 -0.412 0.000 2.397 62 c HA 0.758 5.331 4.570 0.004 0.000 0.325 62 c C -0.899 172.735 174.090 -0.761 0.000 1.201 62 c CA -0.272 55.744 56.329 -0.521 0.000 1.377 62 c CB -0.144 42.065 42.510 -0.502 0.000 2.038 62 c HN 1.128 nan 8.230 nan 0.000 0.457 63 H N 3.668 122.243 119.070 -0.825 0.000 2.459 63 H HA 0.660 5.218 4.556 0.004 0.000 0.332 63 H C -1.426 173.367 175.328 -0.892 0.000 1.094 63 H CA -0.470 55.151 56.048 -0.712 0.000 1.224 63 H CB 0.648 30.163 29.762 -0.411 0.000 1.449 63 H HN 0.580 nan 8.280 nan 0.000 0.484 64 F N 4.189 123.411 119.950 -1.213 0.000 2.347 64 F HA 0.399 4.928 4.527 0.004 0.000 0.366 64 F C 1.127 176.460 175.800 -0.778 0.000 1.107 64 F CA -0.295 57.149 58.000 -0.927 0.000 1.058 64 F CB 1.413 39.712 39.000 -1.168 0.000 1.236 64 F HN 0.724 nan 8.300 nan 0.000 0.456 65 G N 2.542 111.183 108.800 -0.265 0.000 2.588 65 G HA2 0.139 4.101 3.960 0.004 0.000 0.278 65 G HA3 0.139 4.101 3.960 0.004 0.000 0.278 65 G C 0.818 175.771 174.900 0.089 0.000 1.307 65 G CA -0.537 44.535 45.100 -0.046 0.000 1.016 65 G HN 0.654 nan 8.290 nan 0.000 0.503 66 K N -0.472 119.964 120.400 0.060 0.000 2.103 66 K HA -0.166 4.156 4.320 0.004 0.000 0.207 66 K C 2.596 179.179 176.600 -0.029 0.000 1.048 66 K CA 1.833 58.134 56.287 0.022 0.000 0.930 66 K CB -0.068 32.427 32.500 -0.009 0.000 0.716 66 K HN 0.702 nan 8.250 nan 0.000 0.444 67 Q N -0.662 119.066 119.800 -0.120 0.000 2.472 67 Q HA -0.107 4.235 4.340 0.004 0.000 0.208 67 Q C 0.548 176.278 176.000 -0.450 0.000 0.958 67 Q CA 1.138 56.754 55.803 -0.312 0.000 0.932 67 Q CB 0.081 28.559 28.738 -0.433 0.000 1.007 67 Q HN 0.391 nan 8.270 nan 0.000 0.508 68 Y N 0.307 120.643 120.300 0.061 0.000 2.467 68 Y HA 0.326 4.879 4.550 0.005 0.000 0.250 68 Y C 0.139 176.163 175.900 0.208 0.000 1.155 68 Y CA -0.181 57.999 58.100 0.134 0.000 1.249 68 Y CB 1.251 39.814 38.460 0.172 0.000 1.146 68 Y HN -0.075 nan 8.280 nan 0.000 0.524 69 T N 1.129 115.834 114.554 0.252 0.000 2.792 69 T HA 0.593 4.946 4.350 0.004 0.000 0.280 69 T C -0.333 174.459 174.700 0.155 0.000 0.990 69 T CA -0.683 61.580 62.100 0.272 0.000 0.960 69 T CB 1.285 70.291 68.868 0.230 0.000 0.939 69 T HN 0.128 nan 8.240 nan 0.000 0.439 70 S N 3.002 118.796 115.700 0.158 0.000 2.618 70 S HA 0.740 5.213 4.470 0.004 0.000 0.277 70 S C -0.673 173.875 174.600 -0.087 0.000 1.138 70 S CA -1.203 57.019 58.200 0.037 0.000 0.844 70 S CB 1.346 64.577 63.200 0.052 0.000 1.127 70 S HN 0.420 nan 8.310 nan 0.000 0.474 71 M N 1.229 120.676 119.600 -0.255 0.000 2.283 71 M HA 0.287 4.769 4.480 0.004 0.000 0.314 71 M C -0.176 175.872 176.300 -0.419 0.000 1.153 71 M CA 0.120 55.000 55.300 -0.700 0.000 1.084 71 M CB -0.348 31.266 32.600 -1.642 0.000 1.468 71 M HN 0.978 nan 8.290 nan 0.000 0.474 72 W N 0.210 121.431 121.300 -0.132 0.000 4.706 72 W HA -0.230 4.433 4.660 0.005 0.000 0.366 72 W C 0.003 176.484 176.519 -0.064 0.000 1.382 72 W CA 0.335 57.614 57.345 -0.109 0.000 0.832 72 W CB -1.793 27.628 29.460 -0.065 0.000 2.504 72 W HN 0.788 nan 8.180 nan 0.000 1.403 73 R N -0.006 120.505 120.500 0.018 0.000 2.542 73 R HA 0.349 4.692 4.340 0.004 0.000 0.284 73 R C -0.013 176.259 176.300 -0.046 0.000 1.167 73 R CA -0.230 55.865 56.100 -0.009 0.000 1.000 73 R CB 0.848 31.118 30.300 -0.050 0.000 1.229 73 R HN -0.129 nan 8.270 nan 0.000 0.416 74 T N 4.365 118.917 114.554 -0.003 0.000 2.870 74 T HA 0.187 4.539 4.350 0.004 0.000 0.300 74 T C -0.656 174.014 174.700 -0.049 0.000 0.989 74 T CA 0.486 62.619 62.100 0.056 0.000 1.139 74 T CB 0.132 69.077 68.868 0.130 0.000 0.920 74 T HN 0.253 nan 8.240 nan 0.000 0.537 75 Y N 2.100 122.332 120.300 -0.114 0.000 2.330 75 Y HA 0.506 5.058 4.550 0.004 0.000 0.336 75 Y C 0.150 175.931 175.900 -0.198 0.000 1.036 75 Y CA -1.211 56.805 58.100 -0.140 0.000 1.125 75 Y CB 0.767 39.081 38.460 -0.243 0.000 1.194 75 Y HN 0.442 nan 8.280 nan 0.000 0.469 76 I N 5.449 125.902 120.570 -0.195 0.000 2.382 76 I HA 0.385 4.558 4.170 0.004 0.000 0.285 76 I C -0.361 175.625 176.117 -0.218 0.000 1.007 76 I CA -0.355 60.669 61.300 -0.460 0.000 1.142 76 I CB 0.562 38.074 38.000 -0.814 0.000 1.289 76 I HN 0.510 nan 8.210 nan 0.000 0.453 77 M N 5.174 124.714 119.600 -0.100 0.000 2.644 77 M HA 0.828 5.311 4.480 0.004 0.000 0.304 77 M C -1.089 175.248 176.300 0.062 0.000 1.215 77 M CA -0.745 54.604 55.300 0.082 0.000 0.871 77 M CB 2.995 35.673 32.600 0.131 0.000 1.740 77 M HN 0.521 nan 8.290 nan 0.000 0.464 78 M N 2.213 121.882 119.600 0.114 0.000 2.413 78 M HA 0.624 5.107 4.480 0.004 0.000 0.287 78 M C -2.335 173.996 176.300 0.051 0.000 1.186 78 M CA -0.787 54.579 55.300 0.110 0.000 0.927 78 M CB 2.797 35.505 32.600 0.179 0.000 1.715 78 M HN 0.754 nan 8.290 nan 0.000 0.478 79 V N 4.670 124.556 119.914 -0.047 0.000 2.555 79 V HA 0.671 4.794 4.120 0.004 0.000 0.302 79 V C -1.289 174.667 176.094 -0.229 0.000 1.038 79 V CA -0.433 61.714 62.300 -0.256 0.000 0.887 79 V CB 1.929 33.331 31.823 -0.701 0.000 0.991 79 V HN 0.987 nan 8.190 nan 0.000 0.434 80 N N 5.765 124.269 118.700 -0.327 0.000 2.405 80 N HA 0.726 5.469 4.740 0.004 0.000 0.299 80 N C -0.687 174.611 175.510 -0.354 0.000 1.075 80 N CA -0.223 52.481 53.050 -0.577 0.000 0.884 80 N CB 2.050 39.836 38.487 -1.170 0.000 1.194 80 N HN 0.812 nan 8.380 nan 0.000 0.491 81 A N 1.177 123.804 122.820 -0.323 0.000 2.288 81 A HA 0.692 5.015 4.320 0.004 0.000 0.320 81 A C -0.137 177.244 177.584 -0.338 0.000 1.217 81 A CA -0.501 51.326 52.037 -0.350 0.000 0.840 81 A CB 0.059 18.937 19.000 -0.203 0.000 1.179 81 A HN 0.908 nan 8.150 nan 0.000 0.504 82 T N 0.321 114.665 114.554 -0.351 0.000 2.893 82 T HA 0.752 5.104 4.350 0.004 0.000 0.291 82 T C -0.485 174.093 174.700 -0.203 0.000 1.028 82 T CA -0.778 61.179 62.100 -0.238 0.000 0.995 82 T CB 1.631 70.380 68.868 -0.197 0.000 1.051 82 T HN 0.895 nan 8.240 nan 0.000 0.470 83 N N 0.789 119.408 118.700 -0.136 0.000 3.387 83 N HA 0.296 5.039 4.740 0.004 0.000 0.322 83 N C 0.800 176.268 175.510 -0.070 0.000 1.588 83 N CA -0.919 52.070 53.050 -0.103 0.000 0.778 83 N CB 0.430 38.864 38.487 -0.089 0.000 1.883 83 N HN 0.443 nan 8.380 nan 0.000 0.628 84 Q N -0.951 118.817 119.800 -0.053 0.000 2.234 84 Q HA 0.118 4.460 4.340 0.004 0.000 0.206 84 Q C 0.726 176.708 176.000 -0.029 0.000 0.980 84 Q CA 1.804 57.585 55.803 -0.037 0.000 0.869 84 Q CB -0.194 28.526 28.738 -0.030 0.000 0.912 84 Q HN 0.661 nan 8.270 nan 0.000 0.436 85 M N -1.383 118.199 119.600 -0.031 0.000 2.495 85 M HA 0.353 4.836 4.480 0.004 0.000 0.237 85 M C 0.696 176.985 176.300 -0.019 0.000 1.131 85 M CA 0.786 56.074 55.300 -0.021 0.000 1.032 85 M CB 0.151 32.741 32.600 -0.018 0.000 1.513 85 M HN 0.153 nan 8.290 nan 0.000 0.488 86 G N 0.104 108.886 108.800 -0.029 0.000 2.302 86 G HA2 0.188 4.151 3.960 0.004 0.000 0.264 86 G HA3 0.188 4.151 3.960 0.004 0.000 0.264 86 G C -1.293 173.579 174.900 -0.047 0.000 1.335 86 G CA -0.211 44.876 45.100 -0.022 0.000 0.982 86 G HN 0.491 nan 8.290 nan 0.000 0.473 87 S N -1.900 113.778 115.700 -0.036 0.000 2.587 87 S HA 0.857 5.330 4.470 0.004 0.000 0.269 87 S C -1.000 173.565 174.600 -0.059 0.000 1.154 87 S CA 0.467 58.612 58.200 -0.093 0.000 0.824 87 S CB 1.566 64.696 63.200 -0.116 0.000 1.118 87 S HN 2.186 nan 8.310 nan 0.000 0.462 88 S N 0.370 115.981 115.700 -0.149 0.000 2.546 88 S HA 0.757 5.229 4.470 0.004 0.000 0.272 88 S C -1.924 172.574 174.600 -0.169 0.000 1.140 88 S CA -0.613 57.557 58.200 -0.050 0.000 0.920 88 S CB 0.487 63.682 63.200 -0.009 0.000 1.083 88 S HN 0.538 nan 8.310 nan 0.000 0.476 89 F N 2.869 122.828 119.950 0.014 0.000 2.422 89 F HA 0.484 5.008 4.527 -0.005 0.000 0.333 89 F C 1.171 176.988 175.800 0.029 0.000 1.095 89 F CA -0.422 57.586 58.000 0.013 0.000 1.038 89 F CB 1.795 40.804 39.000 0.014 0.000 1.156 89 F HN 0.611 nan 8.300 nan 0.000 0.483 90 S N 1.003 116.800 115.700 0.162 0.000 2.600 90 S HA 0.157 4.630 4.470 0.004 0.000 0.265 90 S C -0.335 174.362 174.600 0.162 0.000 1.325 90 S CA -1.189 57.095 58.200 0.139 0.000 1.002 90 S CB 0.464 63.725 63.200 0.102 0.000 0.921 90 S HN 0.498 nan 8.310 nan 0.000 0.554 91 D N 1.436 121.919 120.400 0.139 0.000 2.443 91 D HA 0.045 4.688 4.640 0.004 0.000 0.234 91 D C 0.353 176.723 176.300 0.118 0.000 1.172 91 D CA 0.579 54.657 54.000 0.129 0.000 0.878 91 D CB 0.204 41.081 40.800 0.129 0.000 1.204 91 D HN 0.610 nan 8.370 nan 0.000 0.453 92 E N 0.198 120.460 120.200 0.104 0.000 2.373 92 E HA 0.204 4.557 4.350 0.004 0.000 0.267 92 E C -0.394 176.227 176.600 0.035 0.000 1.032 92 E CA -0.481 55.938 56.400 0.033 0.000 0.889 92 E CB 1.010 30.691 29.700 -0.032 0.000 0.984 92 E HN 0.140 nan 8.360 nan 0.000 0.425 93 L N 3.976 125.183 121.223 -0.026 0.000 2.322 93 L HA 0.296 4.639 4.340 0.004 0.000 0.281 93 L C -1.592 175.218 176.870 -0.099 0.000 1.014 93 L CA -0.481 54.381 54.840 0.036 0.000 0.815 93 L CB 0.661 42.767 42.059 0.078 0.000 1.247 93 L HN 0.376 nan 8.230 nan 0.000 0.421 94 Y N 4.570 124.909 120.300 0.065 0.000 2.367 94 Y HA 0.608 5.161 4.550 0.005 0.000 0.342 94 Y C -0.203 175.729 175.900 0.053 0.000 0.979 94 Y CA -0.433 57.700 58.100 0.055 0.000 1.161 94 Y CB 1.447 39.939 38.460 0.053 0.000 1.155 94 Y HN 0.315 nan 8.280 nan 0.000 0.503 95 V N 3.134 123.124 119.914 0.127 0.000 2.709 95 V HA 0.382 4.504 4.120 0.004 0.000 0.308 95 V C -1.017 175.078 176.094 0.001 0.000 1.062 95 V CA -0.937 61.386 62.300 0.038 0.000 0.901 95 V CB 2.231 33.995 31.823 -0.097 0.000 1.003 95 V HN 0.595 nan 8.190 nan 0.000 0.425 96 D N 2.313 122.682 120.400 -0.051 0.000 2.593 96 D HA 0.382 5.025 4.640 0.004 0.000 0.251 96 D C 0.657 176.716 176.300 -0.402 0.000 1.140 96 D CA -0.399 53.501 54.000 -0.167 0.000 0.855 96 D CB 2.521 43.298 40.800 -0.038 0.000 1.267 96 D HN 0.184 nan 8.370 nan 0.000 0.532 97 V N 3.212 122.771 119.914 -0.592 0.000 2.469 97 V HA -0.235 3.888 4.120 0.004 0.000 0.251 97 V C 2.271 178.037 176.094 -0.547 0.000 1.064 97 V CA 2.212 64.102 62.300 -0.683 0.000 1.066 97 V CB -0.751 30.633 31.823 -0.731 0.000 0.667 97 V HN 0.668 nan 8.190 nan 0.000 0.461 98 T N -0.618 113.506 114.554 -0.718 0.000 2.737 98 T HA -0.239 4.114 4.350 0.004 0.000 0.269 98 T C 1.408 175.703 174.700 -0.675 0.000 1.040 98 T CA 1.978 63.563 62.100 -0.858 0.000 1.142 98 T CB -0.399 67.714 68.868 -1.258 0.000 0.861 98 T HN 0.667 nan 8.240 nan 0.000 0.456 99 Y N 0.700 120.917 120.300 -0.138 0.000 2.485 99 Y HA 0.423 4.975 4.550 0.004 0.000 0.260 99 Y C 1.435 177.348 175.900 0.023 0.000 1.173 99 Y CA -0.628 57.426 58.100 -0.077 0.000 1.252 99 Y CB -0.159 38.272 38.460 -0.048 0.000 1.123 99 Y HN 0.268 nan 8.280 nan 0.000 0.524 100 I N -3.164 117.457 120.570 0.084 0.000 3.707 100 I HA 0.323 4.496 4.170 0.004 0.000 0.330 100 I C -0.676 175.544 176.117 0.172 0.000 1.572 100 I CA -0.463 60.951 61.300 0.189 0.000 1.104 100 I CB 0.049 38.084 38.000 0.058 0.000 1.240 100 I HN -0.277 nan 8.210 nan 0.000 0.475 101 V N 2.301 122.293 119.914 0.131 0.000 2.470 101 V HA 0.210 4.332 4.120 0.004 0.000 0.276 101 V C 0.063 176.284 176.094 0.213 0.000 1.040 101 V CA 0.320 62.692 62.300 0.121 0.000 1.008 101 V CB 0.754 32.588 31.823 0.019 0.000 0.990 101 V HN 0.566 nan 8.190 nan 0.000 0.477 102 Q N 6.729 126.645 119.800 0.192 0.000 2.309 102 Q HA 0.391 4.734 4.340 0.004 0.000 0.254 102 Q C -2.818 173.253 176.000 0.119 0.000 0.938 102 Q CA -1.555 54.349 55.803 0.169 0.000 0.789 102 Q CB 3.218 32.037 28.738 0.136 0.000 1.313 102 Q HN 0.479 nan 8.270 nan 0.000 0.438 103 P HA 0.156 nan 4.420 nan 0.000 0.276 103 P C -0.706 176.608 177.300 0.024 0.000 1.261 103 P CA -0.290 62.833 63.100 0.039 0.000 0.800 103 P CB 0.737 32.440 31.700 0.004 0.000 1.066 104 D N 0.699 121.102 120.400 0.005 0.000 2.361 104 D HA 0.152 4.794 4.640 0.004 0.000 0.239 104 D C -2.027 174.279 176.300 0.010 0.000 1.200 104 D CA -0.894 53.112 54.000 0.010 0.000 0.915 104 D CB -0.755 40.050 40.800 0.009 0.000 1.170 104 D HN 0.190 nan 8.370 nan 0.000 0.444 105 P HA 0.142 nan 4.420 nan 0.000 0.269 105 P C -2.418 174.912 177.300 0.049 0.000 1.215 105 P CA -0.787 62.322 63.100 0.015 0.000 0.780 105 P CB -0.233 31.476 31.700 0.014 0.000 0.898 106 P HA 0.133 nan 4.420 nan 0.000 0.271 106 P C -0.533 176.828 177.300 0.102 0.000 1.233 106 P CA 0.362 63.546 63.100 0.141 0.000 0.789 106 P CB 0.424 32.203 31.700 0.130 0.000 0.951 107 L N 0.726 122.030 121.223 0.134 0.000 2.319 107 L HA 0.344 4.687 4.340 0.004 0.000 0.267 107 L C 0.681 177.621 176.870 0.117 0.000 1.011 107 L CA -0.705 54.195 54.840 0.101 0.000 0.818 107 L CB 1.042 43.150 42.059 0.082 0.000 1.316 107 L HN 0.497 nan 8.230 nan 0.000 0.432 108 E N 0.451 120.702 120.200 0.084 0.000 2.637 108 E HA -0.238 4.115 4.350 0.004 0.000 0.265 108 E C -0.469 176.185 176.600 0.089 0.000 1.073 108 E CA 0.075 56.518 56.400 0.073 0.000 0.778 108 E CB -0.981 28.751 29.700 0.054 0.000 1.362 108 E HN 0.266 nan 8.360 nan 0.000 0.413 109 L N 0.494 121.781 121.223 0.108 0.000 2.578 109 L HA 0.218 4.561 4.340 0.004 0.000 0.279 109 L C 0.088 177.003 176.870 0.075 0.000 1.227 109 L CA 1.526 56.438 54.840 0.120 0.000 0.900 109 L CB 0.481 42.582 42.059 0.069 0.000 1.144 109 L HN 0.179 nan 8.230 nan 0.000 0.496 110 A N 4.696 127.554 122.820 0.062 0.000 2.520 110 A HA 0.806 5.129 4.320 0.004 0.000 0.298 110 A C -1.473 176.127 177.584 0.028 0.000 1.051 110 A CA -0.562 51.499 52.037 0.039 0.000 0.690 110 A CB 1.723 20.736 19.000 0.020 0.000 1.281 110 A HN 0.527 nan 8.150 nan 0.000 0.402 111 V N 1.159 121.107 119.914 0.056 0.000 2.925 111 V HA 0.695 4.818 4.120 0.004 0.000 0.311 111 V C -0.442 175.721 176.094 0.115 0.000 1.104 111 V CA -0.474 61.872 62.300 0.076 0.000 0.954 111 V CB 2.049 33.916 31.823 0.072 0.000 1.022 111 V HN 0.980 nan 8.190 nan 0.000 0.427 112 E N 1.358 121.660 120.200 0.170 0.000 2.343 112 E HA 0.532 4.885 4.350 0.004 0.000 0.278 112 E C -1.735 174.964 176.600 0.164 0.000 0.910 112 E CA -0.564 55.946 56.400 0.183 0.000 0.757 112 E CB 2.914 32.779 29.700 0.275 0.000 1.218 112 E HN 0.430 nan 8.360 nan 0.000 0.435 113 V N 3.038 123.010 119.914 0.096 0.000 2.546 113 V HA 0.339 4.462 4.120 0.004 0.000 0.284 113 V C -0.095 175.964 176.094 -0.058 0.000 1.050 113 V CA -0.134 62.203 62.300 0.063 0.000 0.981 113 V CB 1.167 33.064 31.823 0.122 0.000 0.990 113 V HN 0.499 nan 8.190 nan 0.000 0.474 114 K N 4.028 124.277 120.400 -0.252 0.000 2.471 114 K HA 0.537 4.859 4.320 0.004 0.000 0.252 114 K C -1.185 175.130 176.600 -0.475 0.000 0.938 114 K CA -0.611 55.389 56.287 -0.479 0.000 0.796 114 K CB 2.333 34.282 32.500 -0.920 0.000 1.161 114 K HN 0.655 nan 8.250 nan 0.000 0.425 115 Q N 3.244 122.871 119.800 -0.288 0.000 2.464 115 Q HA 0.296 4.638 4.340 0.004 0.000 0.256 115 Q C -2.246 173.653 176.000 -0.168 0.000 1.020 115 Q CA -1.642 54.025 55.803 -0.227 0.000 0.716 115 Q CB 1.643 30.287 28.738 -0.157 0.000 1.230 115 Q HN 0.390 nan 8.270 nan 0.000 0.494 116 P HA 0.316 nan 4.420 nan 0.000 0.336 116 P C -0.908 176.346 177.300 -0.077 0.000 1.288 116 P CA -0.652 62.394 63.100 -0.090 0.000 0.766 116 P CB 0.913 32.585 31.700 -0.047 0.000 1.461 117 E N -2.018 118.148 120.200 -0.056 0.000 2.195 117 E HA 0.371 4.723 4.350 0.004 0.000 0.271 117 E C 0.072 176.646 176.600 -0.043 0.000 0.923 117 E CA -0.097 56.273 56.400 -0.050 0.000 0.790 117 E CB -0.019 29.656 29.700 -0.042 0.000 1.155 117 E HN 0.692 nan 8.360 nan 0.000 0.402 118 D N -0.980 119.394 120.400 -0.043 0.000 2.931 118 D HA -0.211 4.431 4.640 0.004 0.000 0.228 118 D C 0.356 176.635 176.300 -0.036 0.000 1.180 118 D CA 1.999 55.977 54.000 -0.036 0.000 0.784 118 D CB -1.874 38.909 40.800 -0.028 0.000 1.093 118 D HN 0.861 nan 8.370 nan 0.000 0.421 119 R N 0.083 120.557 120.500 -0.043 0.000 2.564 119 R HA 0.664 5.007 4.340 0.004 0.000 0.284 119 R C 0.341 176.613 176.300 -0.048 0.000 1.031 119 R CA -0.155 55.924 56.100 -0.035 0.000 0.904 119 R CB 0.718 31.004 30.300 -0.023 0.000 1.199 119 R HN 0.612 nan 8.270 nan 0.000 0.443 120 K N 3.973 124.348 120.400 -0.042 0.000 2.550 120 K HA 0.057 4.380 4.320 0.004 0.000 0.280 120 K C -2.029 174.524 176.600 -0.078 0.000 0.987 120 K CA -0.729 55.515 56.287 -0.071 0.000 1.048 120 K CB 0.492 32.976 32.500 -0.026 0.000 0.879 120 K HN 0.532 nan 8.250 nan 0.000 0.491 121 P HA 0.107 nan 4.420 nan 0.000 0.276 121 P C -1.246 175.998 177.300 -0.094 0.000 1.252 121 P CA -0.155 62.736 63.100 -0.349 0.000 0.802 121 P CB 0.405 31.637 31.700 -0.780 0.000 1.035 122 Y N -1.388 118.921 120.300 0.015 0.000 2.615 122 Y HA 0.662 5.214 4.550 0.004 0.000 0.341 122 Y C -1.328 174.733 175.900 0.270 0.000 1.089 122 Y CA -1.818 56.386 58.100 0.174 0.000 1.049 122 Y CB 0.635 39.135 38.460 0.067 0.000 1.296 122 Y HN 0.183 nan 8.280 nan 0.000 0.470 123 L N 3.520 124.984 121.223 0.403 0.000 2.292 123 L HA 0.356 4.699 4.340 0.004 0.000 0.284 123 L C -1.019 176.162 176.870 0.519 0.000 1.065 123 L CA -0.541 54.479 54.840 0.299 0.000 0.806 123 L CB 0.714 42.843 42.059 0.117 0.000 1.175 123 L HN 0.841 nan 8.230 nan 0.000 0.431 124 W N 8.261 129.695 121.300 0.224 0.000 2.329 124 W HA 0.534 5.197 4.660 0.005 0.000 0.312 124 W C -1.518 175.105 176.519 0.174 0.000 1.054 124 W CA -0.958 56.543 57.345 0.260 0.000 1.245 124 W CB 1.244 30.850 29.460 0.244 0.000 1.255 124 W HN 0.397 nan 8.180 nan 0.000 0.436 125 I N 6.943 127.469 120.570 -0.074 0.000 2.404 125 I HA 0.369 4.541 4.170 0.004 0.000 0.293 125 I C -0.164 175.724 176.117 -0.382 0.000 0.992 125 I CA -0.697 60.560 61.300 -0.072 0.000 1.149 125 I CB 1.839 39.972 38.000 0.222 0.000 1.315 125 I HN 0.246 nan 8.210 nan 0.000 0.446 126 K N 5.264 125.489 120.400 -0.291 0.000 2.435 126 K HA 0.682 5.004 4.320 0.004 0.000 0.251 126 K C -1.659 174.882 176.600 -0.098 0.000 0.954 126 K CA -0.809 55.173 56.287 -0.507 0.000 0.820 126 K CB 2.984 35.176 32.500 -0.513 0.000 1.292 126 K HN 0.693 nan 8.250 nan 0.000 0.436 127 W N -1.156 119.995 121.300 -0.248 0.000 2.923 127 W HA 0.615 5.278 4.660 0.004 0.000 0.373 127 W C -1.320 175.098 176.519 -0.169 0.000 1.205 127 W CA -0.748 56.484 57.345 -0.188 0.000 1.180 127 W CB 0.645 29.980 29.460 -0.208 0.000 1.477 127 W HN 0.289 nan 8.180 nan 0.000 0.581 128 S N 2.042 117.840 115.700 0.163 0.000 2.599 128 S HA 0.666 5.139 4.470 0.004 0.000 0.294 128 S C -2.584 172.171 174.600 0.258 0.000 1.094 128 S CA -1.285 56.977 58.200 0.103 0.000 0.931 128 S CB 2.186 65.425 63.200 0.065 0.000 1.093 128 S HN 0.314 nan 8.310 nan 0.000 0.488 129 P HA 0.309 nan 4.420 nan 0.000 0.274 129 P C -2.798 174.594 177.300 0.153 0.000 1.246 129 P CA -1.454 61.821 63.100 0.292 0.000 0.795 129 P CB -0.979 30.851 31.700 0.216 0.000 1.006 130 P HA 0.003 nan 4.420 nan 0.000 0.269 130 P C 0.384 177.690 177.300 0.009 0.000 1.211 130 P CA 0.387 63.509 63.100 0.037 0.000 0.781 130 P CB -0.088 31.606 31.700 -0.009 0.000 0.877 131 T N 1.287 115.844 114.554 0.005 0.000 2.849 131 T HA 0.246 4.599 4.350 0.004 0.000 0.284 131 T C 0.871 175.556 174.700 -0.024 0.000 1.004 131 T CA -0.440 61.660 62.100 -0.000 0.000 1.021 131 T CB -0.477 68.395 68.868 0.008 0.000 1.013 131 T HN 0.395 nan 8.240 nan 0.000 0.527 132 L N 0.990 122.201 121.223 -0.019 0.000 4.040 132 L HA -0.151 4.192 4.340 0.004 0.000 0.410 132 L C -0.142 176.686 176.870 -0.069 0.000 1.187 132 L CA 0.147 54.973 54.840 -0.024 0.000 0.956 132 L CB -1.726 40.329 42.059 -0.008 0.000 2.022 132 L HN 0.607 nan 8.230 nan 0.000 0.897 133 I N 0.351 120.856 120.570 -0.109 0.000 2.404 133 I HA 0.226 4.398 4.170 0.004 0.000 0.293 133 I C 0.453 176.535 176.117 -0.059 0.000 0.992 133 I CA -0.219 60.942 61.300 -0.232 0.000 1.149 133 I CB 1.759 39.509 38.000 -0.417 0.000 1.315 133 I HN -0.040 nan 8.210 nan 0.000 0.446 134 D N 7.468 127.913 120.400 0.074 0.000 2.524 134 D HA 0.228 4.871 4.640 0.004 0.000 0.222 134 D C 0.689 177.140 176.300 0.251 0.000 1.142 134 D CA -0.092 54.014 54.000 0.177 0.000 0.973 134 D CB 0.737 41.664 40.800 0.211 0.000 1.025 134 D HN 0.443 nan 8.370 nan 0.000 0.519 135 L N 2.757 124.084 121.223 0.173 0.000 2.249 135 L HA -0.015 4.327 4.340 0.004 0.000 0.207 135 L C 2.536 179.498 176.870 0.153 0.000 1.090 135 L CA 0.434 55.386 54.840 0.186 0.000 0.802 135 L CB -0.118 42.028 42.059 0.145 0.000 0.947 135 L HN 0.277 nan 8.230 nan 0.000 0.453 136 K N 0.263 120.736 120.400 0.123 0.000 2.288 136 K HA -0.084 4.238 4.320 0.004 0.000 0.201 136 K C 1.650 178.312 176.600 0.102 0.000 1.048 136 K CA 1.672 58.017 56.287 0.096 0.000 0.956 136 K CB -0.422 32.121 32.500 0.072 0.000 0.746 136 K HN 0.314 nan 8.250 nan 0.000 0.461 137 T N -3.197 111.436 114.554 0.133 0.000 3.100 137 T HA 0.215 4.568 4.350 0.004 0.000 0.253 137 T C 1.486 176.291 174.700 0.175 0.000 1.118 137 T CA 0.390 62.576 62.100 0.144 0.000 1.058 137 T CB -0.015 68.947 68.868 0.157 0.000 0.953 137 T HN 0.458 nan 8.240 nan 0.000 0.515 138 G N 0.721 109.629 108.800 0.181 0.000 2.168 138 G HA2 -0.311 3.652 3.960 0.004 0.000 0.263 138 G HA3 -0.311 3.652 3.960 0.004 0.000 0.263 138 G C 0.711 175.740 174.900 0.215 0.000 0.977 138 G CA 0.319 45.517 45.100 0.163 0.000 0.659 138 G HN 0.593 nan 8.290 nan 0.000 0.533 139 W N -0.585 120.776 121.300 0.102 0.000 2.342 139 W HA 0.192 4.854 4.660 0.004 0.000 0.297 139 W C 0.253 176.846 176.519 0.124 0.000 1.213 139 W CA 1.186 58.602 57.345 0.118 0.000 1.251 139 W CB 0.015 29.552 29.460 0.128 0.000 1.136 139 W HN 0.230 nan 8.180 nan 0.000 0.526 140 F N 0.749 120.711 119.950 0.020 0.000 2.540 140 F HA 0.346 4.875 4.527 0.004 0.000 0.317 140 F C -0.400 175.366 175.800 -0.056 0.000 1.104 140 F CA -0.453 57.491 58.000 -0.094 0.000 0.913 140 F CB 1.777 40.786 39.000 0.016 0.000 1.170 140 F HN -0.497 nan 8.300 nan 0.000 0.450 141 T N 6.418 120.877 114.554 -0.159 0.000 2.812 141 T HA 0.556 4.909 4.350 0.004 0.000 0.282 141 T C -1.495 173.189 174.700 -0.027 0.000 0.990 141 T CA -0.455 61.613 62.100 -0.052 0.000 0.960 141 T CB 1.289 70.060 68.868 -0.163 0.000 0.948 141 T HN 0.317 nan 8.240 nan 0.000 0.438 142 L N 4.069 125.325 121.223 0.055 0.000 2.346 142 L HA 0.688 5.031 4.340 0.004 0.000 0.276 142 L C -1.044 175.677 176.870 -0.250 0.000 1.006 142 L CA -0.771 54.020 54.840 -0.081 0.000 0.817 142 L CB 1.379 43.383 42.059 -0.091 0.000 1.272 142 L HN 0.589 nan 8.230 nan 0.000 0.421 143 L N 3.917 124.929 121.223 -0.351 0.000 2.333 143 L HA 0.570 4.912 4.340 0.004 0.000 0.269 143 L C -1.356 175.292 176.870 -0.371 0.000 1.010 143 L CA -0.845 53.839 54.840 -0.259 0.000 0.818 143 L CB 1.910 43.930 42.059 -0.064 0.000 1.306 143 L HN 0.418 nan 8.230 nan 0.000 0.430 144 Y N -0.162 120.126 120.300 -0.019 0.000 2.536 144 Y HA 0.554 5.107 4.550 0.004 0.000 0.347 144 Y C -0.382 175.460 175.900 -0.096 0.000 1.000 144 Y CA -0.755 57.334 58.100 -0.019 0.000 1.051 144 Y CB 2.267 40.692 38.460 -0.058 0.000 1.259 144 Y HN 0.465 nan 8.280 nan 0.000 0.468 145 E N 1.646 121.864 120.200 0.030 0.000 2.314 145 E HA 0.613 4.966 4.350 0.004 0.000 0.272 145 E C -1.700 174.798 176.600 -0.171 0.000 0.884 145 E CA -0.595 55.746 56.400 -0.098 0.000 0.753 145 E CB 1.944 31.470 29.700 -0.291 0.000 1.213 145 E HN 0.579 nan 8.360 nan 0.000 0.432 146 I N 3.389 123.877 120.570 -0.136 0.000 2.525 146 I HA 0.471 4.644 4.170 0.004 0.000 0.301 146 I C -0.241 175.899 176.117 0.038 0.000 0.992 146 I CA -0.617 60.635 61.300 -0.080 0.000 1.162 146 I CB 1.473 39.355 38.000 -0.196 0.000 1.332 146 I HN 0.463 nan 8.210 nan 0.000 0.458 147 R N 6.688 127.126 120.500 -0.102 0.000 2.807 147 R HA 0.933 5.275 4.340 0.004 0.000 0.276 147 R C -1.623 174.696 176.300 0.032 0.000 0.979 147 R CA -0.909 55.084 56.100 -0.178 0.000 0.928 147 R CB 1.989 31.870 30.300 -0.700 0.000 1.191 147 R HN 0.650 nan 8.270 nan 0.000 0.471 148 L N -1.547 119.856 121.223 0.301 0.000 2.518 148 L HA 0.750 5.092 4.340 0.004 0.000 0.257 148 L C -1.551 175.500 176.870 0.301 0.000 0.980 148 L CA -1.047 54.007 54.840 0.356 0.000 0.837 148 L CB 2.747 44.930 42.059 0.207 0.000 1.410 148 L HN 0.869 nan 8.230 nan 0.000 0.410 149 K N 1.840 122.281 120.400 0.068 0.000 2.589 149 K HA 0.572 4.894 4.320 0.004 0.000 0.265 149 K C -3.002 173.378 176.600 -0.366 0.000 0.935 149 K CA -1.202 54.904 56.287 -0.301 0.000 0.850 149 K CB 2.965 34.785 32.500 -1.134 0.000 1.372 149 K HN 0.522 nan 8.250 nan 0.000 0.420 150 P HA 0.106 nan 4.420 nan 0.000 0.278 150 P C -1.020 176.065 177.300 -0.358 0.000 1.266 150 P CA -0.351 62.445 63.100 -0.506 0.000 0.807 150 P CB 0.652 32.001 31.700 -0.584 0.000 1.094 151 E N 0.782 120.837 120.200 -0.242 0.000 2.413 151 E HA -0.073 4.280 4.350 0.004 0.000 0.263 151 E C 0.251 176.739 176.600 -0.186 0.000 1.015 151 E CA 0.169 56.458 56.400 -0.185 0.000 0.916 151 E CB -0.028 29.612 29.700 -0.100 0.000 0.947 151 E HN 0.335 nan 8.360 nan 0.000 0.440 152 K N -0.436 119.861 120.400 -0.172 0.000 3.547 152 K HA -0.248 4.074 4.320 0.004 0.000 0.309 152 K C -0.238 176.261 176.600 -0.168 0.000 1.324 152 K CA 0.619 56.819 56.287 -0.145 0.000 0.988 152 K CB -1.791 30.645 32.500 -0.108 0.000 1.261 152 K HN 0.529 nan 8.250 nan 0.000 0.444 153 A N 0.810 123.493 122.820 -0.227 0.000 2.462 153 A HA 0.536 4.859 4.320 0.004 0.000 0.243 153 A C 1.521 178.978 177.584 -0.213 0.000 1.076 153 A CA 0.647 52.558 52.037 -0.209 0.000 0.773 153 A CB 0.554 19.411 19.000 -0.239 0.000 1.010 153 A HN 0.390 nan 8.150 nan 0.000 0.493 154 A N 1.813 124.549 122.820 -0.140 0.000 1.968 154 A HA 0.133 4.455 4.320 0.004 0.000 0.217 154 A C 0.794 178.307 177.584 -0.117 0.000 1.169 154 A CA 1.149 53.120 52.037 -0.109 0.000 0.638 154 A CB -0.137 18.827 19.000 -0.059 0.000 0.812 154 A HN 0.848 nan 8.150 nan 0.000 0.446 155 E N -2.083 118.043 120.200 -0.124 0.000 2.256 155 E HA 0.391 4.744 4.350 0.004 0.000 0.267 155 E C -1.534 174.983 176.600 -0.138 0.000 0.892 155 E CA -0.872 55.486 56.400 -0.070 0.000 0.775 155 E CB 1.055 30.757 29.700 0.004 0.000 1.207 155 E HN 0.475 nan 8.360 nan 0.000 0.420 156 W N 1.489 122.744 121.300 -0.076 0.000 2.202 156 W HA 0.155 4.818 4.660 0.005 0.000 0.332 156 W C 0.379 176.851 176.519 -0.079 0.000 1.263 156 W CA -0.087 57.197 57.345 -0.102 0.000 1.223 156 W CB 0.483 29.832 29.460 -0.184 0.000 1.128 156 W HN 0.323 nan 8.180 nan 0.000 0.573 157 E N 2.615 122.920 120.200 0.175 0.000 2.197 157 E HA 0.418 4.771 4.350 0.004 0.000 0.281 157 E C -0.724 175.870 176.600 -0.011 0.000 0.995 157 E CA -0.626 55.806 56.400 0.054 0.000 0.808 157 E CB 1.232 30.974 29.700 0.069 0.000 1.093 157 E HN 0.234 nan 8.360 nan 0.000 0.394 158 I N 2.917 123.391 120.570 -0.160 0.000 2.474 158 I HA 0.252 4.425 4.170 0.004 0.000 0.294 158 I C -0.416 175.494 176.117 -0.346 0.000 1.005 158 I CA -0.662 60.553 61.300 -0.141 0.000 1.113 158 I CB 1.253 39.227 38.000 -0.044 0.000 1.289 158 I HN 0.385 nan 8.210 nan 0.000 0.436 159 H N 5.888 124.938 119.070 -0.034 0.000 2.658 159 H HA 0.260 4.819 4.556 0.004 0.000 0.337 159 H C -1.223 174.019 175.328 -0.143 0.000 1.009 159 H CA -0.590 55.390 56.048 -0.113 0.000 1.231 159 H CB 2.183 31.729 29.762 -0.360 0.000 1.508 159 H HN 0.458 nan 8.280 nan 0.000 0.517 160 F N 2.353 122.293 119.950 -0.016 0.000 2.472 160 F HA 0.325 4.855 4.527 0.004 0.000 0.364 160 F C 0.635 176.466 175.800 0.051 0.000 1.090 160 F CA -0.266 57.758 58.000 0.040 0.000 1.188 160 F CB 0.686 39.755 39.000 0.115 0.000 1.105 160 F HN 0.631 nan 8.300 nan 0.000 0.536 161 A N 5.092 127.632 122.820 -0.467 0.000 2.387 161 A HA 0.462 4.785 4.320 0.004 0.000 0.234 161 A C 1.442 178.892 177.584 -0.223 0.000 1.253 161 A CA 0.386 52.330 52.037 -0.154 0.000 0.894 161 A CB -1.114 17.937 19.000 0.086 0.000 0.963 161 A HN 1.336 nan 8.150 nan 0.000 0.508 162 G N 0.671 108.867 108.800 -1.007 0.000 2.651 162 G HA2 -0.401 3.562 3.960 0.004 0.000 0.315 162 G HA3 -0.401 3.562 3.960 0.004 0.000 0.315 162 G C 0.607 175.452 174.900 -0.092 0.000 1.258 162 G CA 0.860 45.626 45.100 -0.557 0.000 1.002 162 G HN 0.576 nan 8.290 nan 0.000 0.551 163 Q N 0.619 120.467 119.800 0.080 0.000 2.247 163 Q HA 0.199 4.542 4.340 0.004 0.000 0.204 163 Q C 1.015 177.169 176.000 0.257 0.000 0.872 163 Q CA -0.029 55.890 55.803 0.193 0.000 0.951 163 Q CB 0.503 29.312 28.738 0.118 0.000 1.099 163 Q HN 0.661 nan 8.270 nan 0.000 0.501 164 Q N 1.009 120.927 119.800 0.197 0.000 2.394 164 Q HA 0.063 4.406 4.340 0.004 0.000 0.248 164 Q C 0.516 176.429 176.000 -0.145 0.000 0.992 164 Q CA 0.510 56.342 55.803 0.049 0.000 0.888 164 Q CB 0.744 29.523 28.738 0.068 0.000 1.257 164 Q HN 0.135 nan 8.270 nan 0.000 0.462 165 T N -1.806 112.447 114.554 -0.503 0.000 3.243 165 T HA 0.212 4.564 4.350 0.004 0.000 0.264 165 T C -0.321 173.328 174.700 -1.753 0.000 1.000 165 T CA -0.478 60.825 62.100 -1.329 0.000 0.901 165 T CB -0.285 68.064 68.868 -0.866 0.000 1.083 165 T HN 0.687 nan 8.240 nan 0.000 0.559 166 E N -0.174 119.281 120.200 -1.243 0.000 2.401 166 E HA 0.663 5.016 4.350 0.004 0.000 0.280 166 E C -1.972 174.401 176.600 -0.378 0.000 1.039 166 E CA -1.169 54.634 56.400 -0.995 0.000 0.814 166 E CB 1.408 30.607 29.700 -0.834 0.000 1.275 166 E HN 0.106 nan 8.360 nan 0.000 0.448 167 F N 0.402 120.131 119.950 -0.368 0.000 2.703 167 F HA 0.486 5.015 4.527 0.005 0.000 0.308 167 F C -1.729 174.133 175.800 0.104 0.000 1.126 167 F CA -0.542 57.449 58.000 -0.014 0.000 0.959 167 F CB 2.112 41.205 39.000 0.156 0.000 1.297 167 F HN 0.438 nan 8.300 nan 0.000 0.441 168 K N 5.633 125.855 120.400 -0.296 0.000 2.345 168 K HA 0.661 4.984 4.320 0.004 0.000 0.255 168 K C -1.350 175.185 176.600 -0.108 0.000 0.934 168 K CA -0.648 55.610 56.287 -0.049 0.000 0.801 168 K CB 2.328 34.622 32.500 -0.342 0.000 1.137 168 K HN 0.463 nan 8.250 nan 0.000 0.424 169 I N 4.487 125.137 120.570 0.134 0.000 2.406 169 I HA 0.125 4.298 4.170 0.004 0.000 0.290 169 I C 0.393 176.585 176.117 0.125 0.000 0.999 169 I CA -0.605 60.731 61.300 0.061 0.000 1.124 169 I CB 1.504 39.510 38.000 0.010 0.000 1.289 169 I HN 0.467 nan 8.210 nan 0.000 0.441 170 L N 3.296 124.575 121.223 0.094 0.000 2.286 170 L HA 0.162 4.504 4.340 0.004 0.000 0.203 170 L C 1.395 178.377 176.870 0.188 0.000 1.068 170 L CA 1.294 56.228 54.840 0.157 0.000 0.811 170 L CB -0.502 41.614 42.059 0.095 0.000 0.989 170 L HN 0.448 nan 8.230 nan 0.000 0.467 171 S N 1.258 117.025 115.700 0.112 0.000 3.548 171 S HA 0.388 4.861 4.470 0.004 0.000 0.195 171 S C 0.217 174.795 174.600 -0.036 0.000 1.432 171 S CA -0.218 58.036 58.200 0.091 0.000 1.087 171 S CB -0.600 62.652 63.200 0.086 0.000 1.337 171 S HN 0.049 nan 8.310 nan 0.000 0.505 172 L N 1.699 122.895 121.223 -0.044 0.000 2.343 172 L HA 0.465 4.808 4.340 0.004 0.000 0.275 172 L C 0.132 176.913 176.870 -0.149 0.000 1.056 172 L CA -0.916 53.765 54.840 -0.265 0.000 0.804 172 L CB 0.796 42.565 42.059 -0.482 0.000 1.203 172 L HN 0.434 nan 8.230 nan 0.000 0.440 173 H N 1.655 120.799 119.070 0.124 0.000 2.690 173 H HA 0.162 4.720 4.556 0.004 0.000 0.314 173 H C -2.147 173.189 175.328 0.013 0.000 1.069 173 H CA -1.709 54.393 56.048 0.091 0.000 1.436 173 H CB 0.431 30.252 29.762 0.097 0.000 1.462 173 H HN 0.338 nan 8.280 nan 0.000 0.511 174 P HA -0.070 nan 4.420 nan 0.000 0.265 174 P C 1.085 178.421 177.300 0.061 0.000 1.187 174 P CA 0.952 64.099 63.100 0.078 0.000 0.766 174 P CB 0.587 32.387 31.700 0.167 0.000 0.820 175 G N 0.506 109.325 108.800 0.031 0.000 2.196 175 G HA2 -0.302 3.660 3.960 0.004 0.000 0.268 175 G HA3 -0.302 3.660 3.960 0.004 0.000 0.268 175 G C 0.346 175.260 174.900 0.022 0.000 0.975 175 G CA 0.427 45.544 45.100 0.030 0.000 0.648 175 G HN 0.669 nan 8.290 nan 0.000 0.538 176 Q N 0.431 120.254 119.800 0.040 0.000 2.259 176 Q HA 0.653 4.996 4.340 0.004 0.000 0.246 176 Q C 0.196 176.201 176.000 0.008 0.000 0.920 176 Q CA -0.357 55.438 55.803 -0.013 0.000 0.895 176 Q CB 0.779 29.503 28.738 -0.024 0.000 1.220 176 Q HN 0.403 nan 8.270 nan 0.000 0.439 177 K N 2.525 122.884 120.400 -0.068 0.000 2.156 177 K HA 0.338 4.660 4.320 0.004 0.000 0.271 177 K C -1.452 175.090 176.600 -0.097 0.000 0.995 177 K CA -0.366 55.934 56.287 0.022 0.000 0.890 177 K CB 0.552 33.069 32.500 0.029 0.000 1.073 177 K HN 0.570 nan 8.250 nan 0.000 0.454 178 Y N 3.119 123.441 120.300 0.036 0.000 2.393 178 Y HA 0.354 4.906 4.550 0.004 0.000 0.341 178 Y C -0.585 175.306 175.900 -0.016 0.000 0.988 178 Y CA -0.908 57.189 58.100 -0.006 0.000 1.078 178 Y CB 1.434 39.878 38.460 -0.027 0.000 1.203 178 Y HN 0.396 nan 8.280 nan 0.000 0.453 179 L N 3.719 124.968 121.223 0.044 0.000 2.290 179 L HA 0.501 4.844 4.340 0.004 0.000 0.284 179 L C -0.637 176.226 176.870 -0.011 0.000 1.078 179 L CA -0.201 54.531 54.840 -0.180 0.000 0.815 179 L CB 0.754 42.757 42.059 -0.093 0.000 1.162 179 L HN 0.339 nan 8.230 nan 0.000 0.435 180 V N 3.800 123.632 119.914 -0.135 0.000 2.448 180 V HA 0.522 4.645 4.120 0.004 0.000 0.295 180 V C -0.202 175.818 176.094 -0.124 0.000 1.025 180 V CA -0.665 61.606 62.300 -0.048 0.000 0.859 180 V CB 1.647 33.450 31.823 -0.034 0.000 0.988 180 V HN 0.756 nan 8.190 nan 0.000 0.431 181 Q N 1.995 121.695 119.800 -0.166 0.000 2.458 181 Q HA 0.826 5.168 4.340 0.004 0.000 0.282 181 Q C -1.575 174.423 176.000 -0.004 0.000 1.106 181 Q CA -0.788 54.925 55.803 -0.150 0.000 0.814 181 Q CB 3.229 31.763 28.738 -0.340 0.000 1.425 181 Q HN 0.525 nan 8.270 nan 0.000 0.437 182 V N 1.100 121.069 119.914 0.091 0.000 2.841 182 V HA 0.729 4.851 4.120 0.004 0.000 0.310 182 V C -1.537 174.519 176.094 -0.063 0.000 1.090 182 V CA -0.438 61.813 62.300 -0.083 0.000 0.930 182 V CB 1.979 33.447 31.823 -0.592 0.000 1.014 182 V HN 0.835 nan 8.190 nan 0.000 0.425 183 R N 4.527 124.812 120.500 -0.359 0.000 2.905 183 R HA 0.962 5.305 4.340 0.004 0.000 0.260 183 R C -0.984 175.268 176.300 -0.081 0.000 1.086 183 R CA -0.505 55.344 56.100 -0.418 0.000 0.978 183 R CB 1.538 31.208 30.300 -1.051 0.000 1.215 183 R HN 0.892 nan 8.270 nan 0.000 0.480 184 C N -0.815 118.520 119.300 0.058 0.000 3.090 184 C HA 0.851 5.314 4.460 0.004 0.000 0.305 184 C C -1.190 173.815 174.990 0.025 0.000 1.292 184 C CA -0.975 58.062 59.018 0.031 0.000 1.482 184 C CB 1.792 29.387 27.740 -0.241 0.000 1.897 184 C HN 1.100 nan 8.230 nan 0.000 0.469 185 K N 0.447 120.669 120.400 -0.297 0.000 2.477 185 K HA 0.841 5.164 4.320 0.004 0.000 0.255 185 K C -3.299 173.105 176.600 -0.326 0.000 0.952 185 K CA -1.444 54.571 56.287 -0.453 0.000 0.826 185 K CB 1.740 33.546 32.500 -1.157 0.000 1.331 185 K HN 0.406 nan 8.250 nan 0.000 0.437 186 P HA -0.050 nan 4.420 nan 0.000 0.271 186 P C -0.144 176.898 177.300 -0.430 0.000 1.233 186 P CA -0.080 62.832 63.100 -0.313 0.000 0.789 186 P CB 0.401 31.851 31.700 -0.417 0.000 0.951 187 D N -0.266 119.845 120.400 -0.483 0.000 2.157 187 D HA -0.231 4.411 4.640 0.004 0.000 0.191 187 D C 0.113 175.941 176.300 -0.788 0.000 1.004 187 D CA 2.145 55.778 54.000 -0.612 0.000 0.854 187 D CB -1.031 39.356 40.800 -0.687 0.000 0.936 187 D HN 0.477 nan 8.370 nan 0.000 0.446 188 H N -0.259 118.630 119.070 -0.301 0.000 2.860 188 H HA 0.683 5.242 4.556 0.004 0.000 0.312 188 H C 0.829 175.975 175.328 -0.303 0.000 0.995 188 H CA -0.081 55.805 56.048 -0.269 0.000 1.311 188 H CB 1.291 30.942 29.762 -0.185 0.000 1.478 188 H HN 0.422 nan 8.280 nan 0.000 0.508 189 G N 1.576 110.203 108.800 -0.289 0.000 2.404 189 G HA2 0.081 4.044 3.960 0.004 0.000 0.253 189 G HA3 0.081 4.044 3.960 0.004 0.000 0.253 189 G C -2.072 172.532 174.900 -0.493 0.000 1.253 189 G CA -0.828 44.055 45.100 -0.360 0.000 0.917 189 G HN 0.272 nan 8.290 nan 0.000 0.480 190 Y N -0.530 119.676 120.300 -0.158 0.000 2.457 190 Y HA 0.620 5.173 4.550 0.005 0.000 0.333 190 Y C 0.113 175.905 175.900 -0.179 0.000 1.119 190 Y CA -0.429 57.584 58.100 -0.146 0.000 1.143 190 Y CB 1.288 39.731 38.460 -0.027 0.000 1.230 190 Y HN 0.573 nan 8.280 nan 0.000 0.469 191 W N 2.020 123.355 121.300 0.059 0.000 2.181 191 W HA 0.288 4.951 4.660 0.004 0.000 0.335 191 W C 0.660 177.118 176.519 -0.102 0.000 1.310 191 W CA -0.292 56.998 57.345 -0.092 0.000 1.226 191 W CB 0.591 29.933 29.460 -0.198 0.000 1.155 191 W HN 0.575 nan 8.180 nan 0.000 0.565 192 S N 2.698 118.482 115.700 0.140 0.000 2.580 192 S HA 0.428 4.901 4.470 0.004 0.000 0.261 192 S C 0.366 174.916 174.600 -0.084 0.000 1.366 192 S CA -0.556 57.657 58.200 0.022 0.000 0.996 192 S CB 0.520 63.718 63.200 -0.005 0.000 0.902 192 S HN 0.726 nan 8.310 nan 0.000 0.566 193 A N 0.870 123.649 122.820 -0.069 0.000 2.520 193 A HA 0.292 4.615 4.320 0.004 0.000 0.235 193 A C 0.004 177.511 177.584 -0.128 0.000 1.065 193 A CA -0.492 51.495 52.037 -0.084 0.000 0.764 193 A CB -0.538 18.454 19.000 -0.013 0.000 1.002 193 A HN 0.785 nan 8.150 nan 0.000 0.502 194 W N 1.741 122.967 121.300 -0.123 0.000 2.193 194 W HA 0.306 4.968 4.660 0.004 0.000 0.338 194 W C 1.294 177.736 176.519 -0.129 0.000 1.310 194 W CA 0.714 57.953 57.345 -0.177 0.000 1.243 194 W CB 0.497 29.797 29.460 -0.267 0.000 1.165 194 W HN 0.883 nan 8.180 nan 0.000 0.566 195 S N 3.273 119.062 115.700 0.148 0.000 2.596 195 S HA 0.369 4.842 4.470 0.004 0.000 0.260 195 S C -2.260 172.371 174.600 0.052 0.000 1.336 195 S CA -1.360 56.881 58.200 0.068 0.000 0.993 195 S CB 0.459 63.679 63.200 0.034 0.000 0.923 195 S HN 0.164 nan 8.310 nan 0.000 0.567 196 P HA 0.280 nan 4.420 nan 0.000 0.269 196 P C -0.678 176.612 177.300 -0.017 0.000 1.215 196 P CA -0.066 63.048 63.100 0.024 0.000 0.780 196 P CB 0.166 31.892 31.700 0.043 0.000 0.898 197 A N 2.096 124.883 122.820 -0.054 0.000 2.425 197 A HA 0.508 4.830 4.320 0.004 0.000 0.249 197 A C 0.482 177.926 177.584 -0.233 0.000 1.084 197 A CA 0.163 52.070 52.037 -0.216 0.000 0.781 197 A CB -0.405 18.381 19.000 -0.356 0.000 1.019 197 A HN 0.602 nan 8.150 nan 0.000 0.490 198 T N -0.806 113.579 114.554 -0.281 0.000 2.918 198 T HA 0.761 5.114 4.350 0.004 0.000 0.286 198 T C -0.615 173.837 174.700 -0.413 0.000 1.026 198 T CA -0.463 61.540 62.100 -0.162 0.000 1.031 198 T CB 0.863 69.721 68.868 -0.017 0.000 1.046 198 T HN 0.298 nan 8.240 nan 0.000 0.479 199 F N 0.844 120.832 119.950 0.064 0.000 2.522 199 F HA 0.792 5.322 4.527 0.004 0.000 0.324 199 F C -0.325 175.518 175.800 0.071 0.000 1.077 199 F CA -1.290 56.751 58.000 0.068 0.000 0.944 199 F CB 2.024 41.051 39.000 0.046 0.000 1.175 199 F HN 0.554 nan 8.300 nan 0.000 0.468 200 I N 2.404 123.122 120.570 0.247 0.000 2.610 200 I HA 0.276 4.449 4.170 0.004 0.000 0.289 200 I C -1.298 174.922 176.117 0.172 0.000 1.163 200 I CA -0.508 60.895 61.300 0.172 0.000 1.044 200 I CB 1.621 39.689 38.000 0.113 0.000 1.251 200 I HN 0.396 nan 8.210 nan 0.000 0.424 201 Q N 6.865 126.738 119.800 0.123 0.000 2.307 201 Q HA 0.371 4.714 4.340 0.004 0.000 0.259 201 Q C -0.640 175.392 176.000 0.054 0.000 0.998 201 Q CA -0.398 55.458 55.803 0.089 0.000 0.923 201 Q CB 1.341 30.116 28.738 0.062 0.000 1.196 201 Q HN 0.457 nan 8.270 nan 0.000 0.416 202 I N 6.896 127.485 120.570 0.031 0.000 2.396 202 I HA 0.165 4.338 4.170 0.004 0.000 0.289 202 I C -1.880 174.206 176.117 -0.052 0.000 1.056 202 I CA -2.422 58.814 61.300 -0.106 0.000 1.365 202 I CB 0.373 38.228 38.000 -0.243 0.000 1.407 202 I HN 0.226 nan 8.210 nan 0.000 0.509 203 P HA 0.125 nan 4.420 nan 0.000 0.269 203 P C 0.773 178.139 177.300 0.110 0.000 1.215 203 P CA -0.130 63.019 63.100 0.083 0.000 0.780 203 P CB 0.705 32.483 31.700 0.130 0.000 0.898 204 S N 0.790 116.545 115.700 0.092 0.000 2.372 204 S HA -0.214 4.258 4.470 0.004 0.000 0.227 204 S C 0.336 175.017 174.600 0.134 0.000 1.044 204 S CA 2.011 60.269 58.200 0.096 0.000 1.050 204 S CB -1.347 61.892 63.200 0.064 0.000 0.901 204 S HN 0.733 nan 8.310 nan 0.000 0.447 205 D N 0.471 120.949 120.400 0.129 0.000 2.429 205 D HA 0.358 5.001 4.640 0.004 0.000 0.253 205 D C -0.386 176.042 176.300 0.212 0.000 1.294 205 D CA 0.032 54.106 54.000 0.123 0.000 1.063 205 D CB -0.280 40.562 40.800 0.070 0.000 1.096 205 D HN 0.134 nan 8.370 nan 0.000 0.516 206 F N 0.000 119.965 119.950 0.025 0.000 2.286 206 F HA 0.000 4.530 4.527 0.004 0.000 0.279 206 F CA 0.000 58.016 58.000 0.027 0.000 1.383 206 F CB 0.000 39.026 39.000 0.043 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574