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 3kgx_1_B DATA FIRST_RESID 23 DATA SEQUENCE MGSYQLLVPP PEALSKPLSV PTRLLLGPGP SNLAPRVLAA GSLRMIGHMQ DATA SEQUENCE KEMLQIMEEI KQGIQYVFQT RNPLTLVVSG SGHCAMETAL FNLLEPGDSF DATA SEQUENCE LTGTNGIWGM RAAEIADRIG ARVHQMIKKP GEHYTLQEVE EGLAQHKPVL DATA SEQUENCE LFLVHGESST GVVQPLDGFG ELCHRYQCLL LVDSVASLGG VPIYMDQQGI DATA SEQUENCE DIMYSSSQKV LNAPPGISLI SFNDKAKYKV YSRKTKPVSF YTDITYLAKL DATA SEQUENCE WGCEGETRVI HHTTPVTSLY CLRESLALIA EQGLENCWRR HREATAHLHK DATA SEQUENCE HLQEMGLKFF VKDPEIRLPT ITTVTVPAGY NWRDIVSYVL DHFSIEISGG DATA SEQUENCE LGPTEERVLR IGLLGYNATT ENVDRVAEAL REALQHCPKN 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.307 176.300 0.012 0.000 1.140 23 M CA 0.000 55.306 55.300 0.010 0.000 0.988 23 M CB 0.000 32.608 32.600 0.013 0.000 1.302 24 G N 0.338 109.149 108.800 0.019 0.000 3.209 24 G HA2 0.506 4.470 3.960 0.006 0.000 0.236 24 G HA3 0.506 4.470 3.960 0.006 0.000 0.236 24 G C 0.490 175.388 174.900 -0.004 0.000 1.329 24 G CA 0.439 45.554 45.100 0.024 0.000 1.015 24 G HN 0.158 nan 8.290 nan 0.000 0.571 25 S N -1.615 114.075 115.700 -0.018 0.000 2.593 25 S HA 0.338 4.811 4.470 0.006 0.000 0.217 25 S C -0.143 174.199 174.600 -0.431 0.000 0.966 25 S CA 0.085 58.167 58.200 -0.196 0.000 0.914 25 S CB -0.304 62.755 63.200 -0.236 0.000 0.776 25 S HN 0.382 nan 8.310 nan 0.000 0.523 26 Y N 0.609 120.909 120.300 -0.001 0.000 2.609 26 Y HA 0.531 5.082 4.550 0.003 0.000 0.342 26 Y C -0.088 175.812 175.900 -0.000 0.000 1.058 26 Y CA -1.317 56.782 58.100 -0.001 0.000 1.055 26 Y CB 1.044 39.504 38.460 -0.001 0.000 1.292 26 Y HN -0.067 nan 8.280 nan 0.000 0.476 27 Q N 1.626 121.539 119.800 0.188 0.000 2.235 27 Q HA 0.380 4.724 4.340 0.006 0.000 0.250 27 Q C -0.862 175.191 176.000 0.089 0.000 0.909 27 Q CA -0.593 55.270 55.803 0.101 0.000 0.910 27 Q CB 1.690 30.470 28.738 0.070 0.000 1.223 27 Q HN 0.602 nan 8.270 nan 0.000 0.432 28 L N 3.312 124.568 121.223 0.056 0.000 2.433 28 L HA 0.042 4.386 4.340 0.006 0.000 0.275 28 L C 1.055 177.939 176.870 0.025 0.000 1.128 28 L CA 0.138 54.999 54.840 0.035 0.000 0.875 28 L CB 0.132 42.206 42.059 0.025 0.000 1.171 28 L HN 0.500 nan 8.230 nan 0.000 0.463 29 L N 4.021 125.253 121.223 0.014 0.000 2.731 29 L HA 0.184 4.527 4.340 0.006 0.000 0.240 29 L C 0.006 176.877 176.870 0.001 0.000 1.120 29 L CA -0.022 54.823 54.840 0.008 0.000 0.913 29 L CB 0.753 42.815 42.059 0.005 0.000 1.213 29 L HN 0.325 nan 8.230 nan 0.000 0.515 30 V N 2.413 122.326 119.914 -0.001 0.000 2.350 30 V HA 0.318 4.441 4.120 0.006 0.000 0.276 30 V C -1.726 174.369 176.094 0.001 0.000 1.028 30 V CA -1.292 61.006 62.300 -0.003 0.000 0.860 30 V CB 0.851 32.670 31.823 -0.007 0.000 0.990 30 V HN 0.087 nan 8.190 nan 0.000 0.453 31 P HA 0.460 nan 4.420 nan 0.000 0.278 31 P C -2.737 174.564 177.300 0.003 0.000 1.258 31 P CA -1.670 61.433 63.100 0.004 0.000 0.811 31 P CB 0.258 31.960 31.700 0.003 0.000 1.063 32 P HA 0.223 nan 4.420 nan 0.000 0.268 32 P C -2.395 174.907 177.300 0.003 0.000 1.204 32 P CA -0.970 62.132 63.100 0.004 0.000 0.768 32 P CB -1.141 30.562 31.700 0.004 0.000 0.842 33 P HA 0.129 nan 4.420 nan 0.000 0.276 33 P C 0.820 178.122 177.300 0.003 0.000 1.253 33 P CA 0.042 63.144 63.100 0.003 0.000 0.766 33 P CB 0.632 32.334 31.700 0.003 0.000 0.845 34 E N 2.644 122.846 120.200 0.003 0.000 2.153 34 E HA -0.166 4.188 4.350 0.006 0.000 0.194 34 E C 1.876 178.478 176.600 0.003 0.000 0.988 34 E CA 1.405 57.807 56.400 0.003 0.000 0.811 34 E CB -0.561 29.140 29.700 0.002 0.000 0.746 34 E HN 0.557 nan 8.360 nan 0.000 0.466 35 A N 1.181 124.002 122.820 0.003 0.000 2.024 35 A HA -0.140 4.184 4.320 0.006 0.000 0.220 35 A C 2.295 179.881 177.584 0.004 0.000 1.164 35 A CA 0.923 52.962 52.037 0.003 0.000 0.643 35 A CB -0.650 18.351 19.000 0.003 0.000 0.806 35 A HN 0.202 nan 8.150 nan 0.000 0.451 36 L N 0.540 121.765 121.223 0.004 0.000 2.275 36 L HA -0.142 4.201 4.340 0.006 0.000 0.215 36 L C 2.718 179.591 176.870 0.005 0.000 1.119 36 L CA 1.239 56.082 54.840 0.005 0.000 0.790 36 L CB -0.397 41.666 42.059 0.005 0.000 0.919 36 L HN 0.598 nan 8.230 nan 0.000 0.443 37 S N -1.605 114.097 115.700 0.004 0.000 2.481 37 S HA -0.018 4.456 4.470 0.006 0.000 0.231 37 S C 0.900 175.502 174.600 0.004 0.000 0.996 37 S CA 0.224 58.426 58.200 0.004 0.000 0.942 37 S CB -0.218 62.984 63.200 0.003 0.000 0.768 37 S HN 0.157 nan 8.310 nan 0.000 0.520 38 K N 2.906 123.308 120.400 0.004 0.000 2.326 38 K HA 0.391 4.715 4.320 0.006 0.000 0.275 38 K C -2.666 173.937 176.600 0.004 0.000 1.018 38 K CA -2.106 54.183 56.287 0.003 0.000 0.962 38 K CB -0.511 31.991 32.500 0.003 0.000 0.953 38 K HN 0.134 nan 8.250 nan 0.000 0.475 39 P HA 0.024 nan 4.420 nan 0.000 0.268 39 P C -0.478 176.826 177.300 0.006 0.000 1.205 39 P CA -0.506 62.597 63.100 0.005 0.000 0.771 39 P CB 0.356 32.059 31.700 0.004 0.000 0.858 40 L N 3.460 124.688 121.223 0.007 0.000 2.325 40 L HA 0.368 4.712 4.340 0.006 0.000 0.284 40 L C -0.006 176.869 176.870 0.009 0.000 1.089 40 L CA 0.609 55.454 54.840 0.009 0.000 0.836 40 L CB -0.471 41.594 42.059 0.010 0.000 1.184 40 L HN 0.466 nan 8.230 nan 0.000 0.444 41 S N 4.336 120.041 115.700 0.008 0.000 2.599 41 S HA 0.921 5.394 4.470 0.006 0.000 0.287 41 S C -0.635 173.971 174.600 0.010 0.000 1.105 41 S CA -0.332 57.873 58.200 0.009 0.000 0.899 41 S CB 1.833 65.037 63.200 0.007 0.000 1.100 41 S HN 0.901 nan 8.310 nan 0.000 0.482 42 V N -1.089 118.833 119.914 0.012 0.000 2.789 42 V HA 0.828 4.951 4.120 0.006 0.000 0.311 42 V C -2.607 173.495 176.094 0.014 0.000 1.073 42 V CA -1.836 60.473 62.300 0.015 0.000 0.921 42 V CB 0.732 32.566 31.823 0.019 0.000 1.009 42 V HN 0.979 nan 8.190 nan 0.000 0.426 43 P HA 0.336 nan 4.420 nan 0.000 0.274 43 P C -0.253 177.059 177.300 0.020 0.000 1.246 43 P CA -0.004 63.103 63.100 0.013 0.000 0.795 43 P CB 0.564 32.269 31.700 0.008 0.000 1.006 44 T N 2.547 117.114 114.554 0.021 0.000 2.728 44 T HA 0.385 4.739 4.350 0.006 0.000 0.296 44 T C 0.249 174.970 174.700 0.035 0.000 0.940 44 T CA -0.390 61.728 62.100 0.030 0.000 1.013 44 T CB 0.235 69.121 68.868 0.029 0.000 0.912 44 T HN 0.292 nan 8.240 nan 0.000 0.484 45 R N 1.956 122.483 120.500 0.045 0.000 2.771 45 R HA 0.486 4.829 4.340 0.006 0.000 0.274 45 R C -1.437 174.902 176.300 0.065 0.000 0.987 45 R CA -1.162 54.970 56.100 0.053 0.000 0.908 45 R CB 2.078 32.408 30.300 0.050 0.000 1.213 45 R HN 0.338 nan 8.270 nan 0.000 0.468 46 L N 3.175 124.440 121.223 0.070 0.000 2.260 46 L HA 0.340 4.684 4.340 0.006 0.000 0.289 46 L C -0.868 176.045 176.870 0.071 0.000 1.057 46 L CA -0.033 54.850 54.840 0.072 0.000 0.811 46 L CB 0.718 42.816 42.059 0.065 0.000 1.184 46 L HN 0.455 nan 8.230 nan 0.000 0.429 47 L N 7.370 128.639 121.223 0.076 0.000 2.302 47 L HA 0.260 4.604 4.340 0.006 0.000 0.285 47 L C 0.145 177.060 176.870 0.075 0.000 1.090 47 L CA -0.036 54.850 54.840 0.076 0.000 0.866 47 L CB 0.190 42.297 42.059 0.079 0.000 1.244 47 L HN 0.664 nan 8.230 nan 0.000 0.435 48 L N 2.990 124.253 121.223 0.067 0.000 3.141 48 L HA 0.342 4.685 4.340 0.006 0.000 0.267 48 L C 1.110 178.019 176.870 0.064 0.000 1.281 48 L CA -0.275 54.603 54.840 0.062 0.000 1.037 48 L CB 0.436 42.524 42.059 0.047 0.000 1.407 48 L HN 0.623 nan 8.230 nan 0.000 0.566 49 G N 0.506 109.348 108.800 0.070 0.000 2.543 49 G HA2 0.294 4.258 3.960 0.006 0.000 0.267 49 G HA3 0.294 4.258 3.960 0.006 0.000 0.267 49 G C -1.808 173.137 174.900 0.076 0.000 1.406 49 G CA -0.563 44.578 45.100 0.070 0.000 1.048 49 G HN -0.016 nan 8.290 nan 0.000 0.548 50 P HA 0.211 nan 4.420 nan 0.000 0.245 50 P C 0.493 177.853 177.300 0.101 0.000 1.212 50 P CA 1.037 64.194 63.100 0.095 0.000 0.774 50 P CB 0.413 32.177 31.700 0.107 0.000 0.999 51 G N 0.946 109.801 108.800 0.092 0.000 2.379 51 G HA2 0.148 4.111 3.960 0.006 0.000 0.609 51 G HA3 0.148 4.111 3.960 0.006 0.000 0.609 51 G C -3.352 171.598 174.900 0.083 0.000 1.484 51 G CA -0.893 44.258 45.100 0.086 0.000 0.921 51 G HN -0.073 nan 8.290 nan 0.000 0.658 52 P HA 0.568 nan 4.420 nan 0.000 0.276 52 P C 0.372 177.718 177.300 0.077 0.000 1.252 52 P CA -0.274 62.867 63.100 0.070 0.000 0.802 52 P CB 1.297 33.033 31.700 0.060 0.000 1.035 53 S N 0.483 116.233 115.700 0.083 0.000 2.672 53 S HA 0.335 4.808 4.470 0.006 0.000 0.276 53 S C 0.160 174.820 174.600 0.100 0.000 1.207 53 S CA -0.805 57.455 58.200 0.100 0.000 1.002 53 S CB -0.013 63.259 63.200 0.119 0.000 0.998 53 S HN 0.407 nan 8.310 nan 0.000 0.542 54 N N 0.039 118.815 118.700 0.126 0.000 2.453 54 N HA 0.353 5.097 4.740 0.006 0.000 0.253 54 N C -0.703 174.872 175.510 0.109 0.000 1.252 54 N CA -0.167 52.960 53.050 0.128 0.000 0.917 54 N CB 0.132 38.730 38.487 0.184 0.000 1.117 54 N HN 0.483 nan 8.380 nan 0.000 0.442 55 L N 1.120 122.346 121.223 0.005 0.000 2.343 55 L HA 0.574 4.917 4.340 0.006 0.000 0.275 55 L C 0.523 177.128 176.870 -0.442 0.000 1.056 55 L CA -1.172 53.595 54.840 -0.121 0.000 0.804 55 L CB 1.062 43.078 42.059 -0.072 0.000 1.203 55 L HN 0.517 nan 8.230 nan 0.000 0.440 56 A N 3.062 125.534 122.820 -0.580 0.000 2.407 56 A HA 0.335 4.659 4.320 0.006 0.000 0.248 56 A C -1.636 175.697 177.584 -0.418 0.000 1.082 56 A CA -1.043 50.469 52.037 -0.873 0.000 0.785 56 A CB -0.012 18.710 19.000 -0.465 0.000 1.020 56 A HN 0.631 nan 8.150 nan 0.000 0.489 57 P HA -0.174 nan 4.420 nan 0.000 0.216 57 P C 1.409 178.652 177.300 -0.094 0.000 1.150 57 P CA 1.428 64.442 63.100 -0.143 0.000 0.843 57 P CB 0.056 31.710 31.700 -0.076 0.000 0.787 58 R N -0.799 119.648 120.500 -0.088 0.000 2.096 58 R HA -0.071 4.273 4.340 0.006 0.000 0.235 58 R C 2.063 178.337 176.300 -0.044 0.000 1.127 58 R CA 1.175 57.243 56.100 -0.053 0.000 0.968 58 R CB -0.983 29.294 30.300 -0.039 0.000 0.861 58 R HN 0.131 nan 8.270 nan 0.000 0.440 59 V N 1.179 121.058 119.914 -0.059 0.000 2.379 59 V HA -0.184 3.939 4.120 0.006 0.000 0.245 59 V C 2.301 178.381 176.094 -0.023 0.000 1.044 59 V CA 1.374 63.656 62.300 -0.030 0.000 1.036 59 V CB -0.384 31.417 31.823 -0.037 0.000 0.664 59 V HN 0.274 nan 8.190 nan 0.000 0.453 60 L N 0.255 121.448 121.223 -0.051 0.000 2.013 60 L HA -0.242 4.101 4.340 0.006 0.000 0.212 60 L C 2.735 179.597 176.870 -0.013 0.000 1.073 60 L CA 1.909 56.731 54.840 -0.030 0.000 0.753 60 L CB -0.718 41.316 42.059 -0.043 0.000 0.890 60 L HN 0.388 nan 8.230 nan 0.000 0.432 61 A N -0.386 122.420 122.820 -0.023 0.000 1.933 61 A HA -0.180 4.144 4.320 0.006 0.000 0.218 61 A C 2.458 180.033 177.584 -0.015 0.000 1.175 61 A CA 1.666 53.691 52.037 -0.020 0.000 0.628 61 A CB -0.700 18.282 19.000 -0.030 0.000 0.814 61 A HN 0.451 nan 8.150 nan 0.000 0.444 62 A N -0.479 122.337 122.820 -0.006 0.000 2.019 62 A HA 0.133 4.457 4.320 0.006 0.000 0.219 62 A C 2.302 179.938 177.584 0.086 0.000 1.164 62 A CA 1.699 53.744 52.037 0.013 0.000 0.644 62 A CB -1.238 17.789 19.000 0.045 0.000 0.805 62 A HN 0.759 nan 8.150 nan 0.000 0.449 63 G N -1.068 107.775 108.800 0.072 0.000 2.470 63 G HA2 -0.059 3.904 3.960 0.006 0.000 0.220 63 G HA3 -0.059 3.904 3.960 0.006 0.000 0.220 63 G C 1.395 176.344 174.900 0.081 0.000 1.121 63 G CA 1.191 46.342 45.100 0.086 0.000 0.766 63 G HN 0.499 nan 8.290 nan 0.000 0.553 64 S N -0.119 115.611 115.700 0.051 0.000 2.557 64 S HA 0.343 4.816 4.470 0.006 0.000 0.223 64 S C 0.737 175.355 174.600 0.029 0.000 0.969 64 S CA -0.526 57.697 58.200 0.037 0.000 0.927 64 S CB 0.138 63.347 63.200 0.015 0.000 0.806 64 S HN 0.205 nan 8.310 nan 0.000 0.489 65 L N 2.194 123.433 121.223 0.027 0.000 2.467 65 L HA 0.223 4.566 4.340 0.006 0.000 0.270 65 L C 0.927 177.832 176.870 0.060 0.000 1.205 65 L CA -0.228 54.578 54.840 -0.057 0.000 0.828 65 L CB 0.367 42.210 42.059 -0.360 0.000 1.101 65 L HN 0.094 nan 8.230 nan 0.000 0.479 66 R N 1.489 121.996 120.500 0.011 0.000 2.679 66 R HA 0.276 4.620 4.340 0.006 0.000 0.269 66 R C -0.275 176.128 176.300 0.171 0.000 1.076 66 R CA -0.745 55.395 56.100 0.067 0.000 1.160 66 R CB 0.417 30.727 30.300 0.018 0.000 1.054 66 R HN 0.402 nan 8.270 nan 0.000 0.507 67 M N 2.702 122.377 119.600 0.123 0.000 2.255 67 M HA 0.348 4.831 4.480 0.006 0.000 0.336 67 M C 0.196 176.537 176.300 0.068 0.000 1.135 67 M CA -0.046 55.317 55.300 0.106 0.000 1.145 67 M CB 0.555 33.171 32.600 0.026 0.000 1.473 67 M HN 0.576 nan 8.290 nan 0.000 0.462 68 I N -1.700 118.898 120.570 0.046 0.000 3.095 68 I HA 0.807 4.981 4.170 0.006 0.000 0.310 68 I C 0.255 176.310 176.117 -0.103 0.000 1.196 68 I CA -1.259 60.039 61.300 -0.003 0.000 0.985 68 I CB 1.838 39.864 38.000 0.043 0.000 1.250 68 I HN 0.621 nan 8.210 nan 0.000 0.446 69 G N 1.175 109.906 108.800 -0.116 0.000 2.544 69 G HA2 0.154 4.118 3.960 0.006 0.000 0.242 69 G HA3 0.154 4.118 3.960 0.006 0.000 0.242 69 G C 0.472 175.276 174.900 -0.159 0.000 1.247 69 G CA -0.211 44.772 45.100 -0.195 0.000 0.840 69 G HN 0.869 nan 8.290 nan 0.000 0.578 70 H N 2.173 121.230 119.070 -0.021 0.000 2.389 70 H HA -0.145 4.414 4.556 0.005 0.000 0.299 70 H C 2.764 178.056 175.328 -0.059 0.000 1.081 70 H CA 2.041 58.062 56.048 -0.045 0.000 1.345 70 H CB -0.291 29.448 29.762 -0.037 0.000 1.393 70 H HN 0.597 nan 8.280 nan 0.000 0.520 71 M N 1.135 120.779 119.600 0.074 0.000 2.556 71 M HA 0.060 4.543 4.480 0.006 0.000 0.245 71 M C 1.093 177.392 176.300 -0.001 0.000 1.128 71 M CA 0.641 55.953 55.300 0.020 0.000 1.069 71 M CB -0.407 32.209 32.600 0.025 0.000 1.469 71 M HN 0.043 nan 8.290 nan 0.000 0.494 72 Q N 1.189 120.987 119.800 -0.004 0.000 2.421 72 Q HA 0.277 4.620 4.340 0.006 0.000 0.255 72 Q C 1.599 177.596 176.000 -0.006 0.000 1.013 72 Q CA 0.656 56.455 55.803 -0.006 0.000 0.895 72 Q CB 0.558 29.292 28.738 -0.008 0.000 1.271 72 Q HN 0.659 nan 8.270 nan 0.000 0.460 73 K N 2.958 123.356 120.400 -0.004 0.000 2.089 73 K HA -0.260 4.064 4.320 0.006 0.000 0.210 73 K C 1.686 178.287 176.600 0.002 0.000 1.048 73 K CA 2.380 58.666 56.287 -0.003 0.000 0.926 73 K CB -0.524 31.975 32.500 -0.001 0.000 0.714 73 K HN 0.664 nan 8.250 nan 0.000 0.448 74 E N -0.627 119.578 120.200 0.009 0.000 2.106 74 E HA -0.065 4.288 4.350 0.006 0.000 0.192 74 E C 2.090 178.712 176.600 0.037 0.000 0.984 74 E CA 1.428 57.841 56.400 0.022 0.000 0.806 74 E CB -0.188 29.527 29.700 0.026 0.000 0.750 74 E HN 0.538 nan 8.360 nan 0.000 0.458 75 M N 0.187 119.805 119.600 0.030 0.000 2.123 75 M HA -0.004 4.480 4.480 0.006 0.000 0.263 75 M C 1.707 177.996 176.300 -0.019 0.000 1.069 75 M CA 1.431 56.745 55.300 0.023 0.000 1.133 75 M CB -0.211 32.393 32.600 0.006 0.000 1.356 75 M HN 0.093 nan 8.290 nan 0.000 0.415 76 L N -0.453 120.749 121.223 -0.035 0.000 2.079 76 L HA -0.249 4.094 4.340 0.006 0.000 0.210 76 L C 2.542 179.398 176.870 -0.023 0.000 1.081 76 L CA 1.566 56.372 54.840 -0.057 0.000 0.752 76 L CB -0.959 41.073 42.059 -0.045 0.000 0.896 76 L HN 0.368 nan 8.230 nan 0.000 0.433 77 Q N 0.764 120.565 119.800 0.002 0.000 2.079 77 Q HA -0.160 4.184 4.340 0.006 0.000 0.200 77 Q C 2.049 178.071 176.000 0.036 0.000 0.974 77 Q CA 1.694 57.508 55.803 0.018 0.000 0.840 77 Q CB -0.257 28.492 28.738 0.017 0.000 0.898 77 Q HN 0.482 nan 8.270 nan 0.000 0.430 78 I N -0.295 120.303 120.570 0.047 0.000 2.226 78 I HA -0.312 3.861 4.170 0.006 0.000 0.245 78 I C 2.312 178.481 176.117 0.086 0.000 1.100 78 I CA 1.334 62.681 61.300 0.079 0.000 1.374 78 I CB -0.269 37.804 38.000 0.122 0.000 1.057 78 I HN 0.301 nan 8.210 nan 0.000 0.413 79 M N -0.140 119.485 119.600 0.042 0.000 2.108 79 M HA -0.239 4.244 4.480 0.006 0.000 0.261 79 M C 2.265 178.668 176.300 0.173 0.000 1.066 79 M CA 1.693 57.035 55.300 0.070 0.000 1.107 79 M CB -0.377 32.081 32.600 -0.238 0.000 1.356 79 M HN 0.107 nan 8.290 nan 0.000 0.406 80 E N 0.933 121.189 120.200 0.094 0.000 2.077 80 E HA -0.180 4.173 4.350 0.006 0.000 0.193 80 E C 1.621 178.277 176.600 0.093 0.000 0.989 80 E CA 1.638 58.097 56.400 0.097 0.000 0.800 80 E CB -0.059 29.675 29.700 0.056 0.000 0.746 80 E HN 0.498 nan 8.360 nan 0.000 0.452 81 E N -0.226 120.021 120.200 0.078 0.000 2.106 81 E HA -0.129 4.225 4.350 0.006 0.000 0.192 81 E C 2.230 178.875 176.600 0.074 0.000 0.984 81 E CA 1.024 57.462 56.400 0.063 0.000 0.806 81 E CB -0.131 29.600 29.700 0.051 0.000 0.750 81 E HN 0.354 nan 8.360 nan 0.000 0.458 82 I N 1.289 121.925 120.570 0.110 0.000 2.179 82 I HA -0.292 3.881 4.170 0.006 0.000 0.242 82 I C 2.320 178.479 176.117 0.070 0.000 1.088 82 I CA 1.202 62.568 61.300 0.110 0.000 1.357 82 I CB -0.157 37.949 38.000 0.177 0.000 1.051 82 I HN 0.026 nan 8.210 nan 0.000 0.409 83 K N 0.429 120.897 120.400 0.113 0.000 2.020 83 K HA -0.263 4.060 4.320 0.006 0.000 0.212 83 K C 2.143 178.754 176.600 0.018 0.000 1.050 83 K CA 1.689 58.005 56.287 0.047 0.000 0.929 83 K CB -0.312 32.257 32.500 0.115 0.000 0.714 83 K HN 0.427 nan 8.250 nan 0.000 0.443 84 Q N -0.310 119.520 119.800 0.049 0.000 2.096 84 Q HA -0.140 4.204 4.340 0.006 0.000 0.204 84 Q C 2.306 178.345 176.000 0.064 0.000 0.982 84 Q CA 1.523 57.356 55.803 0.050 0.000 0.850 84 Q CB -0.317 28.448 28.738 0.044 0.000 0.901 84 Q HN 0.496 nan 8.270 nan 0.000 0.422 85 G N 0.870 109.702 108.800 0.054 0.000 2.418 85 G HA2 -0.221 3.743 3.960 0.006 0.000 0.217 85 G HA3 -0.221 3.743 3.960 0.006 0.000 0.217 85 G C 1.399 176.344 174.900 0.074 0.000 1.158 85 G CA 0.675 45.825 45.100 0.082 0.000 0.771 85 G HN 0.228 nan 8.290 nan 0.000 0.545 86 I N 0.077 120.618 120.570 -0.049 0.000 2.252 86 I HA -0.174 4.000 4.170 0.006 0.000 0.245 86 I C 2.981 178.958 176.117 -0.232 0.000 1.102 86 I CA 0.991 62.143 61.300 -0.247 0.000 1.385 86 I CB -0.313 37.414 38.000 -0.454 0.000 1.064 86 I HN 0.195 nan 8.210 nan 0.000 0.414 87 Q N -0.179 119.564 119.800 -0.096 0.000 2.112 87 Q HA -0.282 4.061 4.340 0.006 0.000 0.206 87 Q C 2.180 178.244 176.000 0.107 0.000 0.987 87 Q CA 2.188 57.999 55.803 0.013 0.000 0.858 87 Q CB -0.353 28.413 28.738 0.046 0.000 0.905 87 Q HN 0.542 nan 8.270 nan 0.000 0.420 88 Y N 0.819 121.131 120.300 0.020 0.000 2.133 88 Y HA -0.228 4.326 4.550 0.006 0.000 0.287 88 Y C 2.155 178.103 175.900 0.081 0.000 1.134 88 Y CA 1.569 59.695 58.100 0.045 0.000 1.133 88 Y CB -0.381 38.090 38.460 0.018 0.000 0.987 88 Y HN 0.024 nan 8.280 nan 0.000 0.502 89 V N -2.482 117.409 119.914 -0.038 0.000 2.427 89 V HA -0.191 3.932 4.120 0.006 0.000 0.248 89 V C 2.013 178.185 176.094 0.129 0.000 1.051 89 V CA 1.683 63.957 62.300 -0.044 0.000 1.048 89 V CB -1.304 30.587 31.823 0.114 0.000 0.666 89 V HN 0.267 nan 8.190 nan 0.000 0.456 90 F N 0.384 120.282 119.950 -0.088 0.000 2.325 90 F HA 0.244 4.775 4.527 0.006 0.000 0.299 90 F C 1.512 177.267 175.800 -0.075 0.000 1.090 90 F CA 0.319 58.272 58.000 -0.080 0.000 1.392 90 F CB -0.682 38.287 39.000 -0.052 0.000 1.053 90 F HN 0.271 nan 8.300 nan 0.000 0.521 91 Q N 0.681 120.551 119.800 0.117 0.000 2.459 91 Q HA -0.211 4.133 4.340 0.006 0.000 0.314 91 Q C 0.039 176.120 176.000 0.135 0.000 1.432 91 Q CA 0.969 56.825 55.803 0.089 0.000 0.823 91 Q CB -2.101 26.693 28.738 0.094 0.000 1.124 91 Q HN 0.362 nan 8.270 nan 0.000 0.392 92 T N -1.154 113.489 114.554 0.148 0.000 2.909 92 T HA 0.573 4.926 4.350 0.006 0.000 0.299 92 T C 0.585 175.350 174.700 0.109 0.000 1.073 92 T CA -0.674 61.509 62.100 0.138 0.000 0.999 92 T CB 0.992 69.968 68.868 0.179 0.000 1.098 92 T HN 0.293 nan 8.240 nan 0.000 0.477 93 R N 2.426 122.984 120.500 0.095 0.000 2.427 93 R HA 0.192 4.535 4.340 0.006 0.000 0.262 93 R C -0.149 176.197 176.300 0.076 0.000 0.943 93 R CA -0.471 55.677 56.100 0.080 0.000 1.081 93 R CB -0.040 30.303 30.300 0.071 0.000 1.166 93 R HN 0.444 nan 8.270 nan 0.000 0.534 94 N N 3.044 121.797 118.700 0.088 0.000 2.411 94 N HA -0.009 4.734 4.740 0.006 0.000 0.265 94 N C -1.679 173.878 175.510 0.078 0.000 1.266 94 N CA -1.013 52.093 53.050 0.094 0.000 0.889 94 N CB 0.877 39.438 38.487 0.124 0.000 1.069 94 N HN -0.029 nan 8.380 nan 0.000 0.476 95 P HA -0.099 nan 4.420 nan 0.000 0.218 95 P C 0.686 178.026 177.300 0.068 0.000 1.149 95 P CA 0.808 63.947 63.100 0.065 0.000 0.817 95 P CB 0.491 32.226 31.700 0.058 0.000 0.785 96 L N 0.438 121.714 121.223 0.088 0.000 2.399 96 L HA 0.184 4.528 4.340 0.006 0.000 0.257 96 L C -0.673 176.258 176.870 0.102 0.000 1.236 96 L CA 0.240 55.135 54.840 0.091 0.000 1.144 96 L CB -0.669 41.455 42.059 0.109 0.000 1.379 96 L HN -0.116 nan 8.230 nan 0.000 0.414 97 T N 4.238 118.796 114.554 0.006 0.000 2.937 97 T HA 0.648 5.001 4.350 0.006 0.000 0.297 97 T C -0.688 173.867 174.700 -0.241 0.000 0.991 97 T CA -0.415 61.631 62.100 -0.090 0.000 0.990 97 T CB 1.574 70.380 68.868 -0.104 0.000 0.991 97 T HN 0.346 nan 8.240 nan 0.000 0.440 98 L N 0.754 121.738 121.223 -0.399 0.000 2.963 98 L HA 0.937 5.280 4.340 0.006 0.000 0.273 98 L C -1.506 174.910 176.870 -0.756 0.000 1.078 98 L CA -1.205 53.114 54.840 -0.868 0.000 0.970 98 L CB 0.716 42.040 42.059 -1.225 0.000 1.564 98 L HN 0.294 nan 8.230 nan 0.000 0.381 99 V N 1.171 120.451 119.914 -1.056 0.000 2.483 99 V HA 0.850 4.974 4.120 0.006 0.000 0.295 99 V C -0.269 175.672 176.094 -0.254 0.000 1.035 99 V CA -0.228 61.804 62.300 -0.447 0.000 0.896 99 V CB 1.763 33.481 31.823 -0.176 0.000 0.986 99 V HN 0.817 nan 8.190 nan 0.000 0.447 100 V N 1.418 121.271 119.914 -0.102 0.000 2.914 100 V HA 0.719 4.842 4.120 0.006 0.000 0.314 100 V C 0.040 176.141 176.094 0.013 0.000 1.084 100 V CA -0.631 61.660 62.300 -0.016 0.000 0.963 100 V CB 1.829 33.636 31.823 -0.026 0.000 1.025 100 V HN 0.701 nan 8.190 nan 0.000 0.432 101 S N 1.321 117.046 115.700 0.042 0.000 2.584 101 S HA 0.718 5.191 4.470 0.006 0.000 0.270 101 S C 0.447 175.046 174.600 -0.002 0.000 1.346 101 S CA 0.599 58.816 58.200 0.028 0.000 1.018 101 S CB 0.766 63.986 63.200 0.033 0.000 0.899 101 S HN 2.304 nan 8.310 nan 0.000 0.542 102 G N 0.980 109.777 108.800 -0.005 0.000 2.742 102 G HA2 0.145 4.109 3.960 0.006 0.000 0.686 102 G HA3 0.145 4.109 3.960 0.006 0.000 0.686 102 G C -0.490 174.398 174.900 -0.021 0.000 1.220 102 G CA -0.433 44.656 45.100 -0.018 0.000 0.783 102 G HN 1.064 nan 8.290 nan 0.000 0.646 103 S N 0.871 116.564 115.700 -0.012 0.000 2.767 103 S HA 0.998 5.472 4.470 0.006 0.000 0.300 103 S C 1.503 176.092 174.600 -0.018 0.000 1.123 103 S CA 0.540 58.735 58.200 -0.010 0.000 0.992 103 S CB 1.562 64.770 63.200 0.013 0.000 1.138 103 S HN 2.922 nan 8.310 nan 0.000 0.550 104 G N 0.891 109.675 108.800 -0.027 0.000 2.583 104 G HA2 -0.273 3.690 3.960 0.006 0.000 0.292 104 G HA3 -0.273 3.690 3.960 0.006 0.000 0.292 104 G C 0.221 175.004 174.900 -0.195 0.000 1.203 104 G CA 0.435 45.515 45.100 -0.033 0.000 0.987 104 G HN 0.995 nan 8.290 nan 0.000 0.554 105 H N 0.841 119.782 119.070 -0.215 0.000 2.487 105 H HA 0.167 4.727 4.556 0.006 0.000 0.290 105 H C 2.389 177.600 175.328 -0.195 0.000 1.081 105 H CA 0.677 56.593 56.048 -0.218 0.000 1.116 105 H CB -0.240 29.208 29.762 -0.523 0.000 1.560 105 H HN 0.770 nan 8.280 nan 0.000 0.548 106 C N -0.268 118.984 119.300 -0.080 0.000 2.432 106 C HA 0.165 4.628 4.460 0.006 0.000 0.282 106 C C 2.740 177.557 174.990 -0.288 0.000 1.388 106 C CA 0.442 59.379 59.018 -0.135 0.000 1.777 106 C CB -1.015 26.681 27.740 -0.075 0.000 1.882 106 C HN 0.511 nan 8.230 nan 0.000 0.520 107 A N 2.241 124.826 122.820 -0.391 0.000 2.186 107 A HA -0.093 4.231 4.320 0.006 0.000 0.219 107 A C 2.268 179.339 177.584 -0.855 0.000 1.159 107 A CA 1.831 53.547 52.037 -0.535 0.000 0.680 107 A CB -0.808 17.922 19.000 -0.451 0.000 0.787 107 A HN 0.916 nan 8.150 nan 0.000 0.467 108 M N -1.207 117.812 119.600 -0.967 0.000 2.213 108 M HA -0.155 4.328 4.480 0.006 0.000 0.263 108 M C 1.493 177.524 176.300 -0.449 0.000 1.062 108 M CA 2.266 57.191 55.300 -0.625 0.000 1.105 108 M CB -0.615 31.843 32.600 -0.236 0.000 1.385 108 M HN 0.379 nan 8.290 nan 0.000 0.417 109 E N 0.828 120.722 120.200 -0.509 0.000 2.051 109 E HA -0.129 4.224 4.350 0.006 0.000 0.192 109 E C 2.063 178.181 176.600 -0.803 0.000 0.991 109 E CA 1.956 57.870 56.400 -0.810 0.000 0.799 109 E CB -0.312 28.860 29.700 -0.879 0.000 0.748 109 E HN 0.603 nan 8.360 nan 0.000 0.449 110 T N 1.217 115.506 114.554 -0.443 0.000 2.665 110 T HA -0.216 4.138 4.350 0.006 0.000 0.268 110 T C 1.988 176.672 174.700 -0.025 0.000 1.035 110 T CA 1.452 63.452 62.100 -0.167 0.000 1.151 110 T CB -0.281 68.546 68.868 -0.068 0.000 0.862 110 T HN 0.266 nan 8.240 nan 0.000 0.438 111 A N 1.143 123.924 122.820 -0.065 0.000 1.858 111 A HA 0.000 4.324 4.320 0.006 0.000 0.216 111 A C 2.333 179.944 177.584 0.046 0.000 1.190 111 A CA 1.323 53.403 52.037 0.071 0.000 0.617 111 A CB -0.860 18.156 19.000 0.028 0.000 0.827 111 A HN 0.479 nan 8.150 nan 0.000 0.443 112 L N -1.757 119.402 121.223 -0.107 0.000 2.093 112 L HA -0.115 4.229 4.340 0.006 0.000 0.208 112 L C 2.454 179.346 176.870 0.037 0.000 1.085 112 L CA 0.850 55.607 54.840 -0.137 0.000 0.755 112 L CB -0.596 41.293 42.059 -0.284 0.000 0.904 112 L HN 0.300 nan 8.230 nan 0.000 0.435 113 F N 0.472 120.380 119.950 -0.070 0.000 2.171 113 F HA -0.183 4.347 4.527 0.005 0.000 0.300 113 F C 2.484 178.257 175.800 -0.044 0.000 1.090 113 F CA 0.844 58.811 58.000 -0.056 0.000 1.293 113 F CB -1.022 37.955 39.000 -0.038 0.000 1.013 113 F HN 0.202 nan 8.300 nan 0.000 0.486 114 N N 0.044 118.848 118.700 0.173 0.000 2.251 114 N HA -0.026 4.718 4.740 0.006 0.000 0.181 114 N C 2.023 177.570 175.510 0.060 0.000 1.019 114 N CA 0.765 53.858 53.050 0.071 0.000 0.862 114 N CB -0.221 38.284 38.487 0.031 0.000 0.992 114 N HN 0.271 nan 8.380 nan 0.000 0.429 115 L N 0.769 122.057 121.223 0.109 0.000 2.179 115 L HA 0.103 4.446 4.340 0.006 0.000 0.208 115 L C 0.575 177.469 176.870 0.040 0.000 1.096 115 L CA 0.528 55.428 54.840 0.101 0.000 0.779 115 L CB 0.010 42.152 42.059 0.139 0.000 0.922 115 L HN -0.017 nan 8.230 nan 0.000 0.443 116 L N 0.151 121.371 121.223 -0.005 0.000 2.296 116 L HA 0.326 4.669 4.340 0.006 0.000 0.286 116 L C -0.246 176.618 176.870 -0.011 0.000 1.023 116 L CA -0.347 54.474 54.840 -0.032 0.000 0.812 116 L CB 1.662 43.641 42.059 -0.134 0.000 1.223 116 L HN 0.046 nan 8.230 nan 0.000 0.421 117 E N 3.582 123.782 120.200 -0.000 0.000 2.250 117 E HA 0.362 4.715 4.350 0.006 0.000 0.269 117 E C -2.399 174.201 176.600 -0.001 0.000 1.018 117 E CA -2.076 54.321 56.400 -0.004 0.000 0.873 117 E CB 0.950 30.651 29.700 0.003 0.000 1.134 117 E HN 0.304 nan 8.360 nan 0.000 0.403 118 P HA -0.062 nan 4.420 nan 0.000 0.262 118 P C 0.522 177.830 177.300 0.014 0.000 1.182 118 P CA 1.188 64.286 63.100 -0.003 0.000 0.761 118 P CB 0.313 32.007 31.700 -0.010 0.000 0.795 119 G N 2.250 111.063 108.800 0.022 0.000 2.217 119 G HA2 -0.201 3.763 3.960 0.006 0.000 0.246 119 G HA3 -0.201 3.763 3.960 0.006 0.000 0.246 119 G C -0.022 174.916 174.900 0.063 0.000 0.990 119 G CA -0.325 44.799 45.100 0.040 0.000 0.627 119 G HN 0.499 nan 8.290 nan 0.000 0.522 120 D N 1.156 121.594 120.400 0.064 0.000 2.425 120 D HA 0.428 5.071 4.640 0.006 0.000 0.247 120 D C 0.653 177.038 176.300 0.142 0.000 1.147 120 D CA 0.752 54.811 54.000 0.097 0.000 0.879 120 D CB 1.435 42.285 40.800 0.084 0.000 1.179 120 D HN 0.228 nan 8.370 nan 0.000 0.456 121 S N 2.284 118.098 115.700 0.190 0.000 2.510 121 S HA 0.295 4.769 4.470 0.006 0.000 0.279 121 S C -0.792 174.009 174.600 0.334 0.000 1.284 121 S CA -0.489 57.877 58.200 0.276 0.000 1.059 121 S CB -0.079 63.298 63.200 0.296 0.000 0.901 121 S HN 0.314 nan 8.310 nan 0.000 0.491 122 F N 5.529 125.559 119.950 0.133 0.000 2.556 122 F HA 0.710 5.241 4.527 0.006 0.000 0.314 122 F C -1.500 174.359 175.800 0.098 0.000 1.106 122 F CA -1.406 56.650 58.000 0.093 0.000 0.911 122 F CB 1.470 40.490 39.000 0.033 0.000 1.190 122 F HN 0.502 nan 8.300 nan 0.000 0.448 123 L N 5.340 126.331 121.223 -0.387 0.000 2.341 123 L HA 0.741 5.085 4.340 0.006 0.000 0.278 123 L C -0.652 175.824 176.870 -0.656 0.000 1.005 123 L CA -0.060 54.543 54.840 -0.395 0.000 0.818 123 L CB 1.908 43.889 42.059 -0.131 0.000 1.259 123 L HN 0.802 nan 8.230 nan 0.000 0.418 124 T N 0.746 114.994 114.554 -0.511 0.000 2.863 124 T HA 0.680 5.033 4.350 0.006 0.000 0.285 124 T C 0.148 174.705 174.700 -0.237 0.000 1.009 124 T CA -0.431 61.475 62.100 -0.324 0.000 0.989 124 T CB 1.608 70.334 68.868 -0.238 0.000 1.004 124 T HN 0.843 nan 8.240 nan 0.000 0.455 125 G N 1.725 110.377 108.800 -0.247 0.000 2.770 125 G HA2 0.433 4.396 3.960 0.006 0.000 0.307 125 G HA3 0.433 4.396 3.960 0.006 0.000 0.307 125 G C 0.048 174.948 174.900 -0.001 0.000 0.863 125 G CA -0.613 44.153 45.100 -0.556 0.000 1.595 125 G HN 0.805 nan 8.290 nan 0.000 0.496 126 T N 2.701 117.320 114.554 0.109 0.000 3.414 126 T HA 0.090 4.444 4.350 0.006 0.000 0.304 126 T C 1.069 175.908 174.700 0.231 0.000 1.241 126 T CA -0.435 61.764 62.100 0.164 0.000 1.076 126 T CB -0.088 68.828 68.868 0.080 0.000 1.134 126 T HN 0.695 nan 8.240 nan 0.000 0.759 127 N N 1.374 120.222 118.700 0.245 0.000 2.238 127 N HA 0.322 5.066 4.740 0.006 0.000 0.235 127 N C 0.422 175.980 175.510 0.079 0.000 1.209 127 N CA -0.546 52.587 53.050 0.139 0.000 0.879 127 N CB 1.023 39.568 38.487 0.097 0.000 1.136 127 N HN 0.608 nan 8.380 nan 0.000 0.517 128 G N -0.166 108.664 108.800 0.049 0.000 2.325 128 G HA2 0.199 4.162 3.960 0.006 0.000 0.295 128 G HA3 0.199 4.162 3.960 0.006 0.000 0.295 128 G C -0.231 174.584 174.900 -0.141 0.000 1.274 128 G CA -0.522 44.551 45.100 -0.045 0.000 0.857 128 G HN 0.054 nan 8.290 nan 0.000 0.499 129 I N -0.524 119.822 120.570 -0.374 0.000 2.394 129 I HA -0.022 4.152 4.170 0.006 0.000 0.251 129 I C 2.110 177.939 176.117 -0.480 0.000 1.136 129 I CA 1.233 62.208 61.300 -0.542 0.000 1.425 129 I CB -0.022 37.454 38.000 -0.874 0.000 1.079 129 I HN 0.645 nan 8.210 nan 0.000 0.425 130 W N 0.249 121.555 121.300 0.011 0.000 2.418 130 W HA 0.001 4.664 4.660 0.006 0.000 0.292 130 W C 2.533 179.188 176.519 0.228 0.000 1.213 130 W CA 0.715 58.105 57.345 0.076 0.000 1.283 130 W CB -0.902 28.605 29.460 0.078 0.000 1.119 130 W HN 0.104 nan 8.180 nan 0.000 0.542 131 G N 0.662 109.719 108.800 0.428 0.000 2.422 131 G HA2 -0.253 3.711 3.960 0.006 0.000 0.218 131 G HA3 -0.253 3.711 3.960 0.006 0.000 0.218 131 G C 1.432 176.408 174.900 0.126 0.000 1.146 131 G CA 1.119 46.434 45.100 0.360 0.000 0.769 131 G HN 0.138 nan 8.290 nan 0.000 0.547 132 M N -0.314 119.320 119.600 0.056 0.000 2.117 132 M HA -0.010 4.473 4.480 0.006 0.000 0.262 132 M C 2.564 178.861 176.300 -0.003 0.000 1.065 132 M CA 1.445 56.744 55.300 -0.001 0.000 1.114 132 M CB -0.157 32.414 32.600 -0.049 0.000 1.361 132 M HN 0.130 nan 8.290 nan 0.000 0.408 133 R N 0.948 121.455 120.500 0.012 0.000 2.073 133 R HA -0.032 4.311 4.340 0.006 0.000 0.234 133 R C 2.097 178.386 176.300 -0.018 0.000 1.134 133 R CA 2.026 58.144 56.100 0.030 0.000 0.952 133 R CB -0.893 29.495 30.300 0.148 0.000 0.850 133 R HN 0.347 nan 8.270 nan 0.000 0.433 134 A N 0.297 123.050 122.820 -0.111 0.000 1.908 134 A HA -0.094 4.229 4.320 0.006 0.000 0.218 134 A C 2.384 179.982 177.584 0.024 0.000 1.181 134 A CA 1.981 53.862 52.037 -0.260 0.000 0.627 134 A CB -1.169 17.283 19.000 -0.914 0.000 0.818 134 A HN 0.486 nan 8.150 nan 0.000 0.445 135 A N -0.306 122.543 122.820 0.049 0.000 1.908 135 A HA -0.192 4.132 4.320 0.006 0.000 0.218 135 A C 1.991 179.610 177.584 0.058 0.000 1.181 135 A CA 2.293 54.383 52.037 0.087 0.000 0.627 135 A CB -0.502 18.507 19.000 0.015 0.000 0.818 135 A HN 0.580 nan 8.150 nan 0.000 0.445 136 E N 0.299 120.513 120.200 0.022 0.000 2.047 136 E HA -0.132 4.222 4.350 0.006 0.000 0.191 136 E C 1.699 178.310 176.600 0.019 0.000 0.987 136 E CA 1.565 57.974 56.400 0.014 0.000 0.799 136 E CB -0.436 29.267 29.700 0.006 0.000 0.752 136 E HN 0.621 nan 8.360 nan 0.000 0.449 137 I N 0.531 121.103 120.570 0.004 0.000 2.179 137 I HA -0.272 3.902 4.170 0.006 0.000 0.242 137 I C 2.405 178.528 176.117 0.009 0.000 1.088 137 I CA 1.173 62.475 61.300 0.003 0.000 1.357 137 I CB -0.437 37.519 38.000 -0.074 0.000 1.051 137 I HN 0.211 nan 8.210 nan 0.000 0.409 138 A N 0.252 123.056 122.820 -0.026 0.000 1.933 138 A HA -0.303 4.020 4.320 0.006 0.000 0.218 138 A C 1.980 179.569 177.584 0.008 0.000 1.175 138 A CA 2.340 54.343 52.037 -0.056 0.000 0.628 138 A CB -0.723 18.263 19.000 -0.023 0.000 0.814 138 A HN 0.471 nan 8.150 nan 0.000 0.444 139 D N -0.720 119.697 120.400 0.029 0.000 2.117 139 D HA -0.136 4.507 4.640 0.006 0.000 0.197 139 D C 2.132 178.439 176.300 0.012 0.000 0.987 139 D CA 1.281 55.290 54.000 0.015 0.000 0.829 139 D CB -0.137 40.669 40.800 0.010 0.000 0.961 139 D HN 0.421 nan 8.370 nan 0.000 0.460 140 R N -0.015 120.499 120.500 0.024 0.000 2.127 140 R HA -0.049 4.295 4.340 0.006 0.000 0.238 140 R C 2.188 178.496 176.300 0.014 0.000 1.134 140 R CA 1.380 57.496 56.100 0.027 0.000 0.975 140 R CB -0.477 29.856 30.300 0.054 0.000 0.865 140 R HN 0.491 nan 8.270 nan 0.000 0.447 141 I N -3.447 117.135 120.570 0.021 0.000 3.812 141 I HA 0.343 4.516 4.170 0.006 0.000 0.320 141 I C 0.674 176.778 176.117 -0.021 0.000 1.276 141 I CA 0.522 61.816 61.300 -0.010 0.000 1.164 141 I CB 0.390 38.405 38.000 0.025 0.000 1.009 141 I HN 0.206 nan 8.210 nan 0.000 0.431 142 G N 1.647 110.440 108.800 -0.012 0.000 2.132 142 G HA2 -0.205 3.758 3.960 0.006 0.000 0.234 142 G HA3 -0.205 3.758 3.960 0.006 0.000 0.234 142 G C 0.383 175.281 174.900 -0.004 0.000 0.989 142 G CA 0.009 45.103 45.100 -0.010 0.000 0.676 142 G HN 0.913 nan 8.290 nan 0.000 0.522 143 A N -0.178 122.639 122.820 -0.004 0.000 2.386 143 A HA 0.703 5.026 4.320 0.006 0.000 0.248 143 A C 0.824 178.412 177.584 0.007 0.000 1.082 143 A CA -0.065 51.980 52.037 0.012 0.000 0.789 143 A CB 0.312 19.316 19.000 0.005 0.000 1.025 143 A HN 0.480 nan 8.150 nan 0.000 0.490 144 R N 1.075 121.581 120.500 0.010 0.000 2.248 144 R HA 0.343 4.686 4.340 0.006 0.000 0.337 144 R C -1.089 175.054 176.300 -0.260 0.000 1.106 144 R CA -0.226 55.821 56.100 -0.090 0.000 0.959 144 R CB 0.475 30.780 30.300 0.007 0.000 1.075 144 R HN 0.456 nan 8.270 nan 0.000 0.480 145 V N 4.751 124.485 119.914 -0.301 0.000 2.432 145 V HA 0.184 4.307 4.120 0.006 0.000 0.275 145 V C 0.198 175.927 176.094 -0.608 0.000 1.043 145 V CA -0.450 61.687 62.300 -0.271 0.000 0.925 145 V CB 1.080 32.873 31.823 -0.050 0.000 0.985 145 V HN 0.672 nan 8.190 nan 0.000 0.466 146 H N 4.160 123.105 119.070 -0.208 0.000 2.609 146 H HA 0.524 5.084 4.556 0.006 0.000 0.344 146 H C -0.809 174.322 175.328 -0.329 0.000 1.040 146 H CA -0.589 55.219 56.048 -0.401 0.000 1.216 146 H CB 2.003 31.250 29.762 -0.859 0.000 1.529 146 H HN 0.645 nan 8.280 nan 0.000 0.519 147 Q N 2.499 122.224 119.800 -0.125 0.000 2.337 147 Q HA 0.460 4.804 4.340 0.006 0.000 0.266 147 Q C -0.298 175.689 176.000 -0.022 0.000 1.023 147 Q CA -0.745 55.006 55.803 -0.088 0.000 0.829 147 Q CB 2.867 31.577 28.738 -0.048 0.000 1.306 147 Q HN 0.479 nan 8.270 nan 0.000 0.449 148 M N 3.457 123.048 119.600 -0.015 0.000 2.111 148 M HA 0.372 4.856 4.480 0.006 0.000 0.351 148 M C -0.647 175.759 176.300 0.178 0.000 1.214 148 M CA -0.178 55.172 55.300 0.083 0.000 1.120 148 M CB 0.337 32.968 32.600 0.052 0.000 1.443 148 M HN 0.406 nan 8.290 nan 0.000 0.429 149 I N 4.328 124.975 120.570 0.128 0.000 2.352 149 I HA 0.260 4.434 4.170 0.006 0.000 0.290 149 I C 0.157 176.326 176.117 0.087 0.000 1.036 149 I CA -0.085 61.280 61.300 0.108 0.000 1.336 149 I CB 0.566 38.600 38.000 0.056 0.000 1.407 149 I HN 0.601 nan 8.210 nan 0.000 0.497 150 K N 5.710 126.147 120.400 0.062 0.000 2.395 150 K HA 0.514 4.838 4.320 0.006 0.000 0.247 150 K C -0.770 175.804 176.600 -0.043 0.000 0.973 150 K CA -1.138 55.114 56.287 -0.058 0.000 0.828 150 K CB 2.308 34.645 32.500 -0.271 0.000 1.272 150 K HN 0.387 nan 8.250 nan 0.000 0.439 151 K N 1.799 122.160 120.400 -0.065 0.000 2.355 151 K HA 0.136 4.460 4.320 0.006 0.000 0.270 151 K C -2.404 174.184 176.600 -0.020 0.000 1.003 151 K CA -1.526 54.739 56.287 -0.037 0.000 0.957 151 K CB 0.026 32.492 32.500 -0.056 0.000 0.939 151 K HN 0.226 nan 8.250 nan 0.000 0.482 152 P HA -0.052 nan 4.420 nan 0.000 0.265 152 P C 0.494 177.868 177.300 0.124 0.000 1.193 152 P CA 0.742 63.932 63.100 0.150 0.000 0.765 152 P CB 0.565 32.427 31.700 0.269 0.000 0.823 153 G N 1.470 110.352 108.800 0.137 0.000 2.176 153 G HA2 -0.184 3.780 3.960 0.006 0.000 0.232 153 G HA3 -0.184 3.780 3.960 0.006 0.000 0.232 153 G C -0.053 174.810 174.900 -0.061 0.000 0.986 153 G CA -0.322 44.767 45.100 -0.019 0.000 0.643 153 G HN 0.542 nan 8.290 nan 0.000 0.522 154 E N 0.502 120.662 120.200 -0.066 0.000 2.249 154 E HA 0.627 4.980 4.350 0.006 0.000 0.263 154 E C -0.036 176.496 176.600 -0.113 0.000 0.950 154 E CA -0.873 55.472 56.400 -0.091 0.000 0.827 154 E CB 1.301 30.890 29.700 -0.185 0.000 1.220 154 E HN 0.563 nan 8.360 nan 0.000 0.411 155 H N -0.332 118.589 119.070 -0.249 0.000 2.737 155 H HA 0.326 4.886 4.556 0.006 0.000 0.358 155 H C -1.262 173.821 175.328 -0.409 0.000 1.187 155 H CA -0.862 55.029 56.048 -0.261 0.000 1.221 155 H CB 0.336 30.034 29.762 -0.106 0.000 1.799 155 H HN 0.445 nan 8.280 nan 0.000 0.568 156 Y N 0.912 121.118 120.300 -0.156 0.000 2.313 156 Y HA 0.238 4.792 4.550 0.006 0.000 0.332 156 Y C 1.169 177.085 175.900 0.027 0.000 1.071 156 Y CA -0.230 57.795 58.100 -0.125 0.000 1.169 156 Y CB 1.401 39.828 38.460 -0.055 0.000 1.192 156 Y HN 0.717 nan 8.280 nan 0.000 0.487 157 T N -0.272 114.351 114.554 0.114 0.000 2.899 157 T HA 0.289 4.643 4.350 0.006 0.000 0.284 157 T C 1.116 175.965 174.700 0.247 0.000 1.004 157 T CA -0.766 61.446 62.100 0.187 0.000 1.043 157 T CB 0.812 69.697 68.868 0.028 0.000 1.013 157 T HN 0.695 nan 8.240 nan 0.000 0.518 158 L N 0.500 121.716 121.223 -0.012 0.000 2.079 158 L HA -0.134 4.210 4.340 0.006 0.000 0.210 158 L C 3.210 180.015 176.870 -0.108 0.000 1.081 158 L CA 1.485 56.142 54.840 -0.305 0.000 0.752 158 L CB -0.573 41.218 42.059 -0.446 0.000 0.896 158 L HN 0.848 nan 8.230 nan 0.000 0.433 159 Q N 0.411 120.183 119.800 -0.047 0.000 2.050 159 Q HA -0.251 4.092 4.340 0.006 0.000 0.202 159 Q C 2.021 178.016 176.000 -0.009 0.000 0.980 159 Q CA 1.834 57.619 55.803 -0.030 0.000 0.840 159 Q CB 0.028 28.753 28.738 -0.021 0.000 0.898 159 Q HN 0.548 nan 8.270 nan 0.000 0.424 160 E N -0.483 119.737 120.200 0.034 0.000 2.051 160 E HA -0.176 4.177 4.350 0.006 0.000 0.192 160 E C 2.094 178.730 176.600 0.059 0.000 0.991 160 E CA 1.537 57.976 56.400 0.066 0.000 0.799 160 E CB 0.055 29.836 29.700 0.136 0.000 0.748 160 E HN 0.196 nan 8.360 nan 0.000 0.449 161 V N 1.238 121.206 119.914 0.090 0.000 2.343 161 V HA -0.266 3.858 4.120 0.006 0.000 0.247 161 V C 2.335 178.374 176.094 -0.091 0.000 1.051 161 V CA 2.060 64.380 62.300 0.033 0.000 1.036 161 V CB -0.452 31.475 31.823 0.173 0.000 0.654 161 V HN 0.293 nan 8.190 nan 0.000 0.451 162 E N 0.224 120.355 120.200 -0.116 0.000 2.077 162 E HA -0.262 4.091 4.350 0.006 0.000 0.193 162 E C 2.169 178.614 176.600 -0.258 0.000 0.989 162 E CA 1.617 57.878 56.400 -0.232 0.000 0.800 162 E CB -0.084 29.549 29.700 -0.112 0.000 0.746 162 E HN 0.708 nan 8.360 nan 0.000 0.452 163 E N -0.470 119.650 120.200 -0.134 0.000 2.110 163 E HA -0.153 4.200 4.350 0.006 0.000 0.193 163 E C 2.041 178.551 176.600 -0.151 0.000 0.988 163 E CA 0.886 57.216 56.400 -0.117 0.000 0.804 163 E CB -0.221 29.442 29.700 -0.062 0.000 0.745 163 E HN 0.431 nan 8.360 nan 0.000 0.458 164 G N 1.167 109.901 108.800 -0.110 0.000 2.402 164 G HA2 -0.225 3.739 3.960 0.006 0.000 0.216 164 G HA3 -0.225 3.739 3.960 0.006 0.000 0.216 164 G C 1.577 176.410 174.900 -0.111 0.000 1.162 164 G CA 0.436 45.507 45.100 -0.049 0.000 0.777 164 G HN 0.069 nan 8.290 nan 0.000 0.539 165 L N 0.731 121.809 121.223 -0.242 0.000 2.017 165 L HA -0.090 4.253 4.340 0.006 0.000 0.208 165 L C 3.450 180.104 176.870 -0.362 0.000 1.073 165 L CA 1.173 55.802 54.840 -0.352 0.000 0.745 165 L CB -0.498 41.149 42.059 -0.687 0.000 0.894 165 L HN 0.303 nan 8.230 nan 0.000 0.432 166 A N -0.456 122.082 122.820 -0.469 0.000 1.883 166 A HA -0.311 4.013 4.320 0.006 0.000 0.217 166 A C 2.268 179.778 177.584 -0.123 0.000 1.186 166 A CA 2.136 54.086 52.037 -0.146 0.000 0.624 166 A CB -0.674 18.284 19.000 -0.070 0.000 0.822 166 A HN 0.528 nan 8.150 nan 0.000 0.444 167 Q N -1.551 118.098 119.800 -0.252 0.000 2.016 167 Q HA -0.204 4.140 4.340 0.006 0.000 0.200 167 Q C 1.740 177.463 176.000 -0.462 0.000 0.978 167 Q CA 1.688 57.251 55.803 -0.401 0.000 0.833 167 Q CB -0.170 28.189 28.738 -0.633 0.000 0.895 167 Q HN 0.810 nan 8.270 nan 0.000 0.427 168 H N -0.062 118.893 119.070 -0.192 0.000 2.592 168 H HA 0.193 4.753 4.556 0.006 0.000 0.265 168 H C 0.047 175.298 175.328 -0.128 0.000 0.955 168 H CA 0.491 56.356 56.048 -0.305 0.000 1.175 168 H CB 0.437 29.887 29.762 -0.520 0.000 1.433 168 H HN 0.230 nan 8.280 nan 0.000 0.537 169 K N 0.999 121.423 120.400 0.040 0.000 3.278 169 K HA -0.122 4.201 4.320 0.006 0.000 0.270 169 K C -2.584 174.100 176.600 0.139 0.000 0.955 169 K CA 0.074 56.422 56.287 0.102 0.000 0.723 169 K CB -0.948 31.611 32.500 0.098 0.000 1.382 169 K HN 0.387 nan 8.250 nan 0.000 0.461 170 P HA -0.009 nan 4.420 nan 0.000 0.274 170 P C 1.009 178.424 177.300 0.192 0.000 1.231 170 P CA -0.166 63.048 63.100 0.190 0.000 0.790 170 P CB 1.256 33.059 31.700 0.170 0.000 0.951 171 V N 0.064 120.105 119.914 0.211 0.000 2.951 171 V HA 0.133 4.256 4.120 0.006 0.000 0.255 171 V C 0.650 176.879 176.094 0.224 0.000 1.088 171 V CA 0.945 63.365 62.300 0.200 0.000 1.109 171 V CB -0.753 31.176 31.823 0.177 0.000 0.724 171 V HN 0.353 nan 8.190 nan 0.000 0.471 172 L N 0.570 121.960 121.223 0.278 0.000 2.482 172 L HA 0.746 5.089 4.340 0.006 0.000 0.263 172 L C -1.258 175.814 176.870 0.336 0.000 0.957 172 L CA -0.767 54.268 54.840 0.326 0.000 0.836 172 L CB 2.092 44.378 42.059 0.378 0.000 1.324 172 L HN 0.198 nan 8.230 nan 0.000 0.406 173 L N 4.442 125.801 121.223 0.226 0.000 2.322 173 L HA 0.622 4.966 4.340 0.006 0.000 0.281 173 L C -1.528 175.453 176.870 0.184 0.000 1.014 173 L CA -0.109 54.792 54.840 0.101 0.000 0.815 173 L CB 1.403 43.473 42.059 0.018 0.000 1.247 173 L HN 0.591 nan 8.230 nan 0.000 0.421 174 F N 6.267 126.199 119.950 -0.031 0.000 2.411 174 F HA 0.670 5.201 4.527 0.006 0.000 0.352 174 F C -1.464 174.279 175.800 -0.093 0.000 1.123 174 F CA -0.582 57.443 58.000 0.041 0.000 1.044 174 F CB 1.195 40.308 39.000 0.188 0.000 1.135 174 F HN 0.464 nan 8.300 nan 0.000 0.461 175 L N 6.907 127.727 121.223 -0.672 0.000 2.385 175 L HA 0.588 4.931 4.340 0.006 0.000 0.273 175 L C -1.309 175.131 176.870 -0.716 0.000 0.990 175 L CA -0.782 53.699 54.840 -0.599 0.000 0.821 175 L CB 2.074 43.873 42.059 -0.434 0.000 1.279 175 L HN 0.403 nan 8.230 nan 0.000 0.412 176 V N 4.702 124.329 119.914 -0.479 0.000 2.406 176 V HA 0.183 4.306 4.120 0.006 0.000 0.272 176 V C 1.158 177.168 176.094 -0.140 0.000 1.043 176 V CA -0.208 61.918 62.300 -0.290 0.000 0.915 176 V CB 0.850 32.661 31.823 -0.020 0.000 0.988 176 V HN 0.885 nan 8.190 nan 0.000 0.466 177 H N 4.237 123.144 119.070 -0.271 0.000 2.294 177 H HA 0.080 4.640 4.556 0.006 0.000 0.306 177 H C 1.254 176.495 175.328 -0.146 0.000 1.065 177 H CA 0.924 56.832 56.048 -0.234 0.000 1.343 177 H CB 0.548 30.139 29.762 -0.285 0.000 1.396 177 H HN 0.702 nan 8.280 nan 0.000 0.506 178 G N 1.648 110.322 108.800 -0.211 0.000 2.800 178 G HA2 0.079 4.043 3.960 0.006 0.000 0.340 178 G HA3 0.079 4.043 3.960 0.006 0.000 0.340 178 G C -0.766 174.145 174.900 0.019 0.000 1.089 178 G CA -0.381 44.607 45.100 -0.187 0.000 1.144 178 G HN 0.261 nan 8.290 nan 0.000 0.461 179 E N 2.054 122.294 120.200 0.066 0.000 1.814 179 E HA 0.067 4.421 4.350 0.006 0.000 0.264 179 E C 1.602 178.327 176.600 0.207 0.000 1.179 179 E CA -0.223 56.304 56.400 0.211 0.000 0.972 179 E CB 0.665 30.457 29.700 0.154 0.000 1.077 179 E HN 0.539 nan 8.360 nan 0.000 0.417 180 S N 1.256 117.154 115.700 0.331 0.000 2.447 180 S HA -0.171 4.303 4.470 0.006 0.000 0.233 180 S C 1.807 176.522 174.600 0.192 0.000 1.006 180 S CA 1.090 59.456 58.200 0.276 0.000 0.957 180 S CB -0.056 63.362 63.200 0.364 0.000 0.773 180 S HN 0.355 nan 8.310 nan 0.000 0.507 181 S N 1.861 117.640 115.700 0.132 0.000 2.436 181 S HA -0.064 4.409 4.470 0.006 0.000 0.228 181 S C 1.810 176.351 174.600 -0.098 0.000 1.014 181 S CA 1.111 59.259 58.200 -0.086 0.000 0.950 181 S CB -0.948 62.064 63.200 -0.313 0.000 0.784 181 S HN 0.789 nan 8.310 nan 0.000 0.504 182 T N -3.848 110.705 114.554 -0.002 0.000 3.003 182 T HA 0.524 4.878 4.350 0.006 0.000 0.261 182 T C 1.397 176.185 174.700 0.146 0.000 1.003 182 T CA 0.534 62.672 62.100 0.062 0.000 0.917 182 T CB 0.064 69.033 68.868 0.168 0.000 1.084 182 T HN 1.230 nan 8.240 nan 0.000 0.522 183 G N 1.061 109.921 108.800 0.101 0.000 2.176 183 G HA2 -0.181 3.783 3.960 0.006 0.000 0.252 183 G HA3 -0.181 3.783 3.960 0.006 0.000 0.252 183 G C -0.096 174.859 174.900 0.092 0.000 1.024 183 G CA 0.053 45.218 45.100 0.109 0.000 0.755 183 G HN 0.728 nan 8.290 nan 0.000 0.507 184 V N -0.029 119.926 119.914 0.069 0.000 2.483 184 V HA 0.678 4.801 4.120 0.006 0.000 0.295 184 V C 0.439 176.511 176.094 -0.038 0.000 1.035 184 V CA -0.536 61.779 62.300 0.026 0.000 0.896 184 V CB 1.915 33.768 31.823 0.050 0.000 0.986 184 V HN 0.533 nan 8.190 nan 0.000 0.447 185 V N 5.329 125.187 119.914 -0.093 0.000 2.370 185 V HA 0.517 4.640 4.120 0.006 0.000 0.283 185 V C -0.180 175.840 176.094 -0.125 0.000 1.023 185 V CA -0.496 61.692 62.300 -0.187 0.000 0.857 185 V CB 1.730 33.409 31.823 -0.241 0.000 0.985 185 V HN 1.000 nan 8.190 nan 0.000 0.443 186 Q N 8.935 128.689 119.800 -0.077 0.000 2.294 186 Q HA 0.487 4.831 4.340 0.006 0.000 0.257 186 Q C -2.584 173.420 176.000 0.008 0.000 0.955 186 Q CA -1.731 54.063 55.803 -0.015 0.000 0.936 186 Q CB 1.502 30.216 28.738 -0.040 0.000 1.188 186 Q HN 0.547 nan 8.270 nan 0.000 0.420 187 P HA -0.015 nan 4.420 nan 0.000 0.265 187 P C -0.397 176.929 177.300 0.044 0.000 1.193 187 P CA 0.399 63.539 63.100 0.066 0.000 0.765 187 P CB 0.600 32.394 31.700 0.157 0.000 0.823 188 L N 0.618 121.877 121.223 0.060 0.000 2.609 188 L HA 0.172 4.516 4.340 0.006 0.000 0.230 188 L C 0.285 177.319 176.870 0.272 0.000 1.087 188 L CA 0.034 54.910 54.840 0.059 0.000 0.874 188 L CB -0.114 41.848 42.059 -0.162 0.000 1.114 188 L HN 0.251 nan 8.230 nan 0.000 0.488 189 D N 1.303 121.820 120.400 0.195 0.000 2.450 189 D HA 0.259 4.903 4.640 0.006 0.000 0.247 189 D C 1.242 177.577 176.300 0.058 0.000 1.162 189 D CA 1.467 55.528 54.000 0.101 0.000 0.879 189 D CB 1.162 41.986 40.800 0.041 0.000 1.163 189 D HN 0.308 nan 8.370 nan 0.000 0.472 190 G N 1.801 110.589 108.800 -0.021 0.000 2.253 190 G HA2 -0.374 3.589 3.960 0.006 0.000 0.251 190 G HA3 -0.374 3.589 3.960 0.006 0.000 0.251 190 G C 1.056 175.820 174.900 -0.227 0.000 0.998 190 G CA 0.106 45.113 45.100 -0.155 0.000 0.621 190 G HN 0.443 nan 8.290 nan 0.000 0.524 191 F N 1.419 121.324 119.950 -0.075 0.000 2.163 191 F HA 0.189 4.720 4.527 0.006 0.000 0.297 191 F C 2.851 178.556 175.800 -0.158 0.000 1.094 191 F CA 1.884 59.826 58.000 -0.096 0.000 1.290 191 F CB -0.670 38.276 39.000 -0.089 0.000 1.017 191 F HN 0.269 nan 8.300 nan 0.000 0.483 192 G N -0.391 108.395 108.800 -0.024 0.000 2.459 192 G HA2 -0.302 3.662 3.960 0.006 0.000 0.217 192 G HA3 -0.302 3.662 3.960 0.006 0.000 0.217 192 G C 1.583 176.132 174.900 -0.585 0.000 1.183 192 G CA 1.202 46.134 45.100 -0.280 0.000 0.776 192 G HN 0.301 nan 8.290 nan 0.000 0.552 193 E N 0.263 120.309 120.200 -0.258 0.000 2.058 193 E HA -0.164 4.190 4.350 0.006 0.000 0.194 193 E C 2.574 179.113 176.600 -0.102 0.000 0.997 193 E CA 1.475 57.798 56.400 -0.128 0.000 0.801 193 E CB -0.548 29.127 29.700 -0.042 0.000 0.746 193 E HN 0.400 nan 8.360 nan 0.000 0.450 194 L N 0.561 121.723 121.223 -0.102 0.000 1.989 194 L HA -0.113 4.231 4.340 0.006 0.000 0.211 194 L C 2.701 179.613 176.870 0.071 0.000 1.071 194 L CA 2.553 57.383 54.840 -0.016 0.000 0.749 194 L CB -1.328 40.677 42.059 -0.089 0.000 0.890 194 L HN 0.508 nan 8.230 nan 0.000 0.431 195 C N -0.247 119.033 119.300 -0.033 0.000 2.401 195 C HA -0.223 4.240 4.460 0.006 0.000 0.276 195 C C 2.550 177.633 174.990 0.154 0.000 1.233 195 C CA 1.327 60.368 59.018 0.038 0.000 1.753 195 C CB -1.657 26.067 27.740 -0.028 0.000 2.029 195 C HN 0.688 nan 8.230 nan 0.000 0.478 196 H N -0.267 118.872 119.070 0.115 0.000 2.421 196 H HA -0.080 4.479 4.556 0.006 0.000 0.298 196 H C 2.463 177.827 175.328 0.061 0.000 1.087 196 H CA 0.855 56.952 56.048 0.082 0.000 1.330 196 H CB -0.121 29.673 29.762 0.053 0.000 1.388 196 H HN 0.446 nan 8.280 nan 0.000 0.526 197 R N 0.279 120.868 120.500 0.150 0.000 2.152 197 R HA -0.133 4.210 4.340 0.006 0.000 0.232 197 R C 0.575 176.784 176.300 -0.151 0.000 1.117 197 R CA 1.072 57.168 56.100 -0.007 0.000 0.981 197 R CB 0.024 30.293 30.300 -0.052 0.000 0.870 197 R HN 0.441 nan 8.270 nan 0.000 0.451 198 Y N 0.321 120.652 120.300 0.052 0.000 2.571 198 Y HA 0.085 4.638 4.550 0.006 0.000 0.275 198 Y C 0.011 175.956 175.900 0.075 0.000 1.179 198 Y CA -0.432 57.698 58.100 0.051 0.000 1.242 198 Y CB 0.364 38.847 38.460 0.038 0.000 1.126 198 Y HN -0.047 nan 8.280 nan 0.000 0.524 199 Q N -1.322 118.584 119.800 0.178 0.000 2.457 199 Q HA -0.245 4.099 4.340 0.006 0.000 0.283 199 Q C -0.367 175.750 176.000 0.195 0.000 1.234 199 Q CA 0.857 56.754 55.803 0.157 0.000 0.877 199 Q CB -2.059 26.744 28.738 0.108 0.000 1.250 199 Q HN 0.462 nan 8.270 nan 0.000 0.481 200 C N -0.154 119.288 119.300 0.238 0.000 2.456 200 C HA 0.727 5.191 4.460 0.006 0.000 0.325 200 C C 0.167 175.315 174.990 0.264 0.000 1.217 200 C CA -0.952 58.202 59.018 0.226 0.000 1.687 200 C CB 0.476 28.333 27.740 0.194 0.000 2.270 200 C HN 0.547 nan 8.230 nan 0.000 0.499 201 L N 4.597 125.963 121.223 0.238 0.000 2.375 201 L HA 0.493 4.836 4.340 0.006 0.000 0.271 201 L C -0.237 176.752 176.870 0.198 0.000 1.107 201 L CA -0.546 54.441 54.840 0.245 0.000 0.806 201 L CB 1.077 43.266 42.059 0.215 0.000 1.146 201 L HN 0.514 nan 8.230 nan 0.000 0.447 202 L N 3.859 125.185 121.223 0.172 0.000 2.280 202 L HA 0.488 4.832 4.340 0.006 0.000 0.287 202 L C -0.900 176.001 176.870 0.052 0.000 1.023 202 L CA -0.334 54.556 54.840 0.084 0.000 0.819 202 L CB 1.402 43.473 42.059 0.020 0.000 1.212 202 L HN 0.407 nan 8.230 nan 0.000 0.420 203 L N 6.665 127.922 121.223 0.058 0.000 2.287 203 L HA 0.694 5.037 4.340 0.006 0.000 0.287 203 L C -1.146 175.651 176.870 -0.122 0.000 1.022 203 L CA -0.160 54.703 54.840 0.038 0.000 0.814 203 L CB 1.653 43.853 42.059 0.235 0.000 1.217 203 L HN 0.398 nan 8.230 nan 0.000 0.420 204 V N 4.406 124.170 119.914 -0.251 0.000 2.495 204 V HA 0.400 4.524 4.120 0.006 0.000 0.298 204 V C -0.698 175.031 176.094 -0.608 0.000 1.031 204 V CA -0.716 61.328 62.300 -0.426 0.000 0.871 204 V CB 1.740 33.325 31.823 -0.398 0.000 0.988 204 V HN 0.757 nan 8.190 nan 0.000 0.432 205 D N 3.125 123.112 120.400 -0.688 0.000 2.317 205 D HA 0.240 4.883 4.640 0.006 0.000 0.234 205 D C 0.520 176.512 176.300 -0.513 0.000 1.112 205 D CA -0.132 53.366 54.000 -0.836 0.000 0.840 205 D CB 1.750 42.299 40.800 -0.417 0.000 1.078 205 D HN 0.598 nan 8.370 nan 0.000 0.486 206 S N 2.077 117.461 115.700 -0.527 0.000 2.741 206 S HA 0.095 4.569 4.470 0.006 0.000 0.247 206 S C 1.569 176.012 174.600 -0.262 0.000 1.050 206 S CA -0.440 57.581 58.200 -0.298 0.000 1.025 206 S CB 0.241 63.256 63.200 -0.308 0.000 0.897 206 S HN 0.240 nan 8.310 nan 0.000 0.508 207 V N 1.790 121.503 119.914 -0.335 0.000 2.282 207 V HA -0.215 3.908 4.120 0.006 0.000 0.249 207 V C 2.822 178.781 176.094 -0.226 0.000 1.057 207 V CA 2.471 64.559 62.300 -0.352 0.000 1.032 207 V CB -1.035 30.287 31.823 -0.836 0.000 0.645 207 V HN 0.773 nan 8.190 nan 0.000 0.447 208 A N -0.703 122.014 122.820 -0.171 0.000 2.275 208 A HA 0.092 4.415 4.320 0.006 0.000 0.212 208 A C 2.178 179.700 177.584 -0.103 0.000 1.201 208 A CA 1.063 53.052 52.037 -0.080 0.000 0.843 208 A CB -0.102 18.902 19.000 0.006 0.000 0.873 208 A HN 0.653 nan 8.150 nan 0.000 0.492 209 S N -1.286 114.327 115.700 -0.145 0.000 2.564 209 S HA 0.247 4.720 4.470 0.006 0.000 0.231 209 S C 0.369 174.898 174.600 -0.118 0.000 1.067 209 S CA -0.277 57.813 58.200 -0.184 0.000 0.908 209 S CB -0.625 62.378 63.200 -0.329 0.000 0.809 209 S HN 0.311 nan 8.310 nan 0.000 0.491 210 L N 3.581 124.755 121.223 -0.081 0.000 2.559 210 L HA 0.472 4.815 4.340 0.006 0.000 0.274 210 L C 1.281 178.155 176.870 0.008 0.000 1.205 210 L CA 1.816 56.636 54.840 -0.034 0.000 0.907 210 L CB -0.277 41.770 42.059 -0.020 0.000 1.153 210 L HN 0.640 nan 8.230 nan 0.000 0.490 211 G N 2.852 111.709 108.800 0.095 0.000 2.268 211 G HA2 -0.270 3.694 3.960 0.006 0.000 0.240 211 G HA3 -0.270 3.694 3.960 0.006 0.000 0.240 211 G C 0.782 175.712 174.900 0.050 0.000 1.010 211 G CA 0.315 45.484 45.100 0.115 0.000 0.618 211 G HN 1.295 nan 8.290 nan 0.000 0.516 212 G N -1.011 107.692 108.800 -0.162 0.000 2.848 212 G HA2 0.511 4.474 3.960 0.006 0.000 0.213 212 G HA3 0.511 4.474 3.960 0.006 0.000 0.213 212 G C 0.138 174.921 174.900 -0.195 0.000 1.101 212 G CA 0.956 45.734 45.100 -0.536 0.000 0.778 212 G HN 1.120 nan 8.290 nan 0.000 0.536 213 V N 1.232 120.992 119.914 -0.256 0.000 2.656 213 V HA 0.395 4.519 4.120 0.006 0.000 0.307 213 V C -2.497 173.042 176.094 -0.924 0.000 1.051 213 V CA -2.040 59.992 62.300 -0.447 0.000 0.893 213 V CB 2.525 34.169 31.823 -0.299 0.000 0.999 213 V HN -0.089 nan 8.190 nan 0.000 0.426 214 P HA 0.275 nan 4.420 nan 0.000 0.263 214 P C -0.863 175.827 177.300 -1.017 0.000 1.195 214 P CA 0.601 62.561 63.100 -1.899 0.000 0.762 214 P CB 0.210 31.144 31.700 -1.276 0.000 0.799 215 I N 3.791 123.742 120.570 -1.032 0.000 2.656 215 I HA 0.313 4.487 4.170 0.006 0.000 0.292 215 I C -0.890 174.784 176.117 -0.738 0.000 1.144 215 I CA -0.767 60.116 61.300 -0.696 0.000 1.038 215 I CB 2.270 39.972 38.000 -0.496 0.000 1.244 215 I HN 0.251 nan 8.210 nan 0.000 0.420 216 Y N 5.480 125.688 120.300 -0.153 0.000 2.681 216 Y HA 0.319 4.872 4.550 0.006 0.000 0.347 216 Y C 0.888 176.744 175.900 -0.073 0.000 1.029 216 Y CA -0.634 57.430 58.100 -0.059 0.000 1.279 216 Y CB 1.566 40.006 38.460 -0.032 0.000 1.096 216 Y HN 0.601 nan 8.280 nan 0.000 0.580 217 M N 0.637 120.246 119.600 0.015 0.000 2.082 217 M HA -0.258 4.225 4.480 0.006 0.000 0.258 217 M C 0.830 177.157 176.300 0.045 0.000 1.071 217 M CA 2.337 57.625 55.300 -0.020 0.000 1.103 217 M CB 0.135 32.724 32.600 -0.018 0.000 1.307 217 M HN 0.584 nan 8.290 nan 0.000 0.409 218 D N -0.123 120.327 120.400 0.084 0.000 2.097 218 D HA -0.166 4.477 4.640 0.006 0.000 0.197 218 D C 2.038 178.387 176.300 0.080 0.000 0.984 218 D CA 1.455 55.507 54.000 0.086 0.000 0.826 218 D CB -0.474 40.379 40.800 0.088 0.000 0.973 218 D HN 0.535 nan 8.370 nan 0.000 0.460 219 Q N -0.057 119.795 119.800 0.086 0.000 2.226 219 Q HA -0.084 4.260 4.340 0.006 0.000 0.204 219 Q C 1.592 177.615 176.000 0.039 0.000 0.975 219 Q CA 0.867 56.700 55.803 0.050 0.000 0.866 219 Q CB -0.022 28.724 28.738 0.014 0.000 0.915 219 Q HN 0.400 nan 8.270 nan 0.000 0.440 220 Q N -0.832 119.003 119.800 0.059 0.000 2.320 220 Q HA 0.123 4.466 4.340 0.006 0.000 0.201 220 Q C 0.447 176.469 176.000 0.037 0.000 0.910 220 Q CA 0.262 56.087 55.803 0.037 0.000 0.946 220 Q CB 0.757 29.512 28.738 0.027 0.000 1.062 220 Q HN 0.485 nan 8.270 nan 0.000 0.503 221 G N 1.799 110.645 108.800 0.077 0.000 2.249 221 G HA2 -0.279 3.685 3.960 0.006 0.000 0.273 221 G HA3 -0.279 3.685 3.960 0.006 0.000 0.273 221 G C 0.004 174.989 174.900 0.141 0.000 1.036 221 G CA -0.015 45.182 45.100 0.162 0.000 0.824 221 G HN 0.360 nan 8.290 nan 0.000 0.504 222 I N 0.658 121.265 120.570 0.062 0.000 2.352 222 I HA 0.183 4.357 4.170 0.006 0.000 0.290 222 I C 0.963 177.115 176.117 0.058 0.000 1.036 222 I CA -0.576 60.731 61.300 0.011 0.000 1.336 222 I CB 0.826 38.768 38.000 -0.097 0.000 1.407 222 I HN 0.046 nan 8.210 nan 0.000 0.497 223 D N 6.185 126.642 120.400 0.094 0.000 2.216 223 D HA 0.113 4.757 4.640 0.006 0.000 0.208 223 D C 0.257 176.576 176.300 0.032 0.000 0.960 223 D CA 1.377 55.440 54.000 0.107 0.000 0.861 223 D CB 0.573 41.473 40.800 0.167 0.000 0.985 223 D HN 0.269 nan 8.370 nan 0.000 0.493 224 I N 0.194 120.734 120.570 -0.049 0.000 2.582 224 I HA 0.360 4.534 4.170 0.006 0.000 0.292 224 I C -0.529 175.472 176.117 -0.193 0.000 1.066 224 I CA -0.525 60.649 61.300 -0.211 0.000 1.053 224 I CB 2.689 40.492 38.000 -0.330 0.000 1.241 224 I HN -0.232 nan 8.210 nan 0.000 0.421 225 M N 6.286 125.761 119.600 -0.207 0.000 2.421 225 M HA 0.621 5.105 4.480 0.006 0.000 0.287 225 M C -2.053 174.175 176.300 -0.121 0.000 1.183 225 M CA -0.555 54.568 55.300 -0.296 0.000 0.916 225 M CB 2.232 34.511 32.600 -0.535 0.000 1.701 225 M HN 0.603 nan 8.290 nan 0.000 0.470 226 Y N 0.520 120.723 120.300 -0.161 0.000 2.576 226 Y HA 0.922 5.475 4.550 0.006 0.000 0.346 226 Y C -1.009 174.842 175.900 -0.081 0.000 1.018 226 Y CA -0.904 57.182 58.100 -0.022 0.000 1.050 226 Y CB 1.682 40.121 38.460 -0.035 0.000 1.280 226 Y HN 0.697 nan 8.280 nan 0.000 0.474 227 S N 0.721 116.535 115.700 0.191 0.000 2.776 227 S HA 0.878 5.351 4.470 0.006 0.000 0.292 227 S C -1.321 173.332 174.600 0.088 0.000 1.187 227 S CA -0.146 58.082 58.200 0.047 0.000 0.834 227 S CB 1.138 64.363 63.200 0.041 0.000 1.199 227 S HN 1.398 nan 8.310 nan 0.000 0.514 228 S N 0.198 115.894 115.700 -0.006 0.000 2.697 228 S HA 0.542 5.016 4.470 0.006 0.000 0.289 228 S C 0.397 174.997 174.600 -0.001 0.000 1.149 228 S CA 0.080 58.272 58.200 -0.013 0.000 0.850 228 S CB 1.108 64.270 63.200 -0.064 0.000 1.151 228 S HN 1.119 nan 8.310 nan 0.000 0.491 229 S N -1.614 114.091 115.700 0.008 0.000 2.548 229 S HA 0.191 4.665 4.470 0.006 0.000 0.215 229 S C 1.379 175.995 174.600 0.027 0.000 0.976 229 S CA 0.561 58.776 58.200 0.024 0.000 0.908 229 S CB -0.557 62.660 63.200 0.029 0.000 0.781 229 S HN 1.136 nan 8.310 nan 0.000 0.519 230 Q N 0.621 120.431 119.800 0.017 0.000 2.220 230 Q HA 0.390 4.734 4.340 0.006 0.000 0.205 230 Q C 1.273 177.294 176.000 0.036 0.000 0.865 230 Q CA -0.163 55.658 55.803 0.029 0.000 0.960 230 Q CB -0.219 28.537 28.738 0.028 0.000 1.097 230 Q HN 0.453 nan 8.270 nan 0.000 0.493 231 K N -0.740 119.676 120.400 0.027 0.000 4.310 231 K HA 0.300 4.624 4.320 0.006 0.000 0.185 231 K C 1.819 178.458 176.600 0.066 0.000 1.134 231 K CA 0.546 56.855 56.287 0.037 0.000 1.860 231 K CB -0.593 31.907 32.500 -0.001 0.000 2.614 231 K HN 0.113 nan 8.250 nan 0.000 0.570 232 V N 2.117 122.067 119.914 0.061 0.000 2.469 232 V HA -0.203 3.921 4.120 0.006 0.000 0.251 232 V C 2.341 178.506 176.094 0.118 0.000 1.064 232 V CA 1.466 63.831 62.300 0.108 0.000 1.066 232 V CB -0.498 31.351 31.823 0.043 0.000 0.667 232 V HN 0.246 nan 8.190 nan 0.000 0.461 233 L N 0.158 121.430 121.223 0.083 0.000 2.353 233 L HA -0.027 4.317 4.340 0.006 0.000 0.220 233 L C 1.035 177.950 176.870 0.076 0.000 1.133 233 L CA 1.132 56.021 54.840 0.081 0.000 0.798 233 L CB -1.693 40.406 42.059 0.067 0.000 0.922 233 L HN 0.565 nan 8.230 nan 0.000 0.445 234 N N -1.411 117.334 118.700 0.076 0.000 2.725 234 N HA -0.179 4.564 4.740 0.006 0.000 0.251 234 N C 0.065 175.598 175.510 0.037 0.000 1.031 234 N CA 0.237 53.325 53.050 0.064 0.000 0.720 234 N CB -0.978 37.553 38.487 0.073 0.000 0.930 234 N HN 0.455 nan 8.380 nan 0.000 0.543 235 A N -0.236 122.608 122.820 0.040 0.000 2.299 235 A HA 0.790 5.114 4.320 0.006 0.000 0.332 235 A C -1.501 176.104 177.584 0.035 0.000 1.131 235 A CA -1.518 50.541 52.037 0.036 0.000 0.844 235 A CB 0.732 19.757 19.000 0.041 0.000 1.251 235 A HN -0.059 nan 8.150 nan 0.000 0.486 236 P HA -0.187 nan 4.420 nan 0.000 0.239 236 P C -2.175 175.146 177.300 0.035 0.000 1.161 236 P CA 1.139 64.259 63.100 0.033 0.000 1.095 236 P CB -1.310 30.409 31.700 0.032 0.000 0.616 237 P HA -0.227 nan 4.420 nan 0.000 0.233 237 P C 0.551 177.866 177.300 0.024 0.000 1.031 237 P CA 2.346 65.464 63.100 0.029 0.000 0.772 237 P CB -1.059 30.662 31.700 0.035 0.000 0.604 238 G N 1.811 110.622 108.800 0.018 0.000 3.611 238 G HA2 0.013 3.976 3.960 0.006 0.000 0.217 238 G HA3 0.013 3.976 3.960 0.006 0.000 0.217 238 G C -0.068 174.840 174.900 0.012 0.000 1.023 238 G CA 0.182 45.292 45.100 0.016 0.000 0.887 238 G HN 0.728 nan 8.290 nan 0.000 0.420 239 I N -0.908 119.669 120.570 0.012 0.000 2.969 239 I HA 0.880 5.054 4.170 0.006 0.000 0.307 239 I C -0.821 175.296 176.117 0.000 0.000 1.149 239 I CA -1.120 60.186 61.300 0.010 0.000 1.008 239 I CB 2.224 40.239 38.000 0.025 0.000 1.232 239 I HN -0.043 nan 8.210 nan 0.000 0.435 240 S N 3.378 119.072 115.700 -0.009 0.000 2.537 240 S HA 0.776 5.250 4.470 0.006 0.000 0.301 240 S C -0.709 173.883 174.600 -0.013 0.000 1.092 240 S CA -0.566 57.631 58.200 -0.005 0.000 1.048 240 S CB 1.735 64.917 63.200 -0.031 0.000 1.053 240 S HN 0.389 nan 8.310 nan 0.000 0.501 241 L N 2.587 123.833 121.223 0.039 0.000 2.322 241 L HA 0.671 5.015 4.340 0.006 0.000 0.281 241 L C -0.449 176.501 176.870 0.133 0.000 1.014 241 L CA -0.112 54.723 54.840 -0.008 0.000 0.815 241 L CB 1.162 43.212 42.059 -0.015 0.000 1.247 241 L HN 0.627 nan 8.230 nan 0.000 0.421 242 I N 1.129 121.707 120.570 0.014 0.000 2.802 242 I HA 0.677 4.850 4.170 0.006 0.000 0.298 242 I C -1.113 175.067 176.117 0.106 0.000 1.176 242 I CA -0.004 61.384 61.300 0.147 0.000 1.025 242 I CB 2.217 40.290 38.000 0.122 0.000 1.243 242 I HN 0.582 nan 8.210 nan 0.000 0.424 243 S N 5.417 121.221 115.700 0.174 0.000 2.548 243 S HA 0.726 5.200 4.470 0.006 0.000 0.276 243 S C -1.711 172.908 174.600 0.031 0.000 1.129 243 S CA -0.337 57.969 58.200 0.178 0.000 0.931 243 S CB 0.986 64.349 63.200 0.270 0.000 1.068 243 S HN 0.367 nan 8.310 nan 0.000 0.480 244 F N 4.320 124.327 119.950 0.094 0.000 2.518 244 F HA 0.450 4.981 4.527 0.006 0.000 0.323 244 F C 0.606 176.461 175.800 0.092 0.000 1.129 244 F CA -0.944 57.113 58.000 0.095 0.000 0.920 244 F CB 1.597 40.645 39.000 0.081 0.000 1.160 244 F HN 0.686 nan 8.300 nan 0.000 0.440 245 N N 0.927 119.776 118.700 0.247 0.000 2.366 245 N HA 0.086 4.829 4.740 0.006 0.000 0.277 245 N C 0.462 176.083 175.510 0.184 0.000 1.275 245 N CA -0.255 52.900 53.050 0.176 0.000 0.964 245 N CB 0.389 38.948 38.487 0.121 0.000 1.167 245 N HN 0.476 nan 8.380 nan 0.000 0.568 246 D N -0.608 119.869 120.400 0.128 0.000 2.117 246 D HA -0.114 4.530 4.640 0.006 0.000 0.197 246 D C 1.487 177.876 176.300 0.149 0.000 0.987 246 D CA 1.322 55.395 54.000 0.122 0.000 0.829 246 D CB -0.089 40.753 40.800 0.070 0.000 0.961 246 D HN 0.457 nan 8.370 nan 0.000 0.460 247 K N 0.667 121.132 120.400 0.109 0.000 2.057 247 K HA -0.041 4.283 4.320 0.006 0.000 0.207 247 K C 2.319 179.046 176.600 0.212 0.000 1.049 247 K CA 0.930 57.286 56.287 0.114 0.000 0.931 247 K CB -0.762 31.744 32.500 0.011 0.000 0.714 247 K HN 0.325 nan 8.250 nan 0.000 0.440 248 A N 1.482 124.439 122.820 0.228 0.000 1.898 248 A HA -0.161 4.163 4.320 0.006 0.000 0.216 248 A C 2.169 179.935 177.584 0.302 0.000 1.181 248 A CA 1.681 53.898 52.037 0.301 0.000 0.620 248 A CB -0.403 18.830 19.000 0.388 0.000 0.819 248 A HN 0.409 nan 8.150 nan 0.000 0.442 249 K N -1.499 119.072 120.400 0.285 0.000 2.074 249 K HA -0.223 4.100 4.320 0.006 0.000 0.209 249 K C 1.947 178.747 176.600 0.333 0.000 1.048 249 K CA 1.869 58.319 56.287 0.272 0.000 0.926 249 K CB -0.511 32.158 32.500 0.281 0.000 0.713 249 K HN 0.635 nan 8.250 nan 0.000 0.444 250 Y N 2.368 122.779 120.300 0.185 0.000 2.165 250 Y HA -0.304 4.249 4.550 0.006 0.000 0.286 250 Y C 2.439 178.425 175.900 0.144 0.000 1.155 250 Y CA 1.904 60.097 58.100 0.154 0.000 1.164 250 Y CB -0.098 38.417 38.460 0.091 0.000 0.978 250 Y HN -0.091 nan 8.280 nan 0.000 0.513 251 K N -0.070 120.434 120.400 0.173 0.000 2.057 251 K HA -0.113 4.211 4.320 0.006 0.000 0.207 251 K C 1.813 178.402 176.600 -0.017 0.000 1.049 251 K CA 1.912 58.248 56.287 0.083 0.000 0.931 251 K CB -0.721 31.878 32.500 0.165 0.000 0.714 251 K HN 0.272 nan 8.250 nan 0.000 0.440 252 V N 0.086 119.988 119.914 -0.020 0.000 2.358 252 V HA -0.206 3.917 4.120 0.006 0.000 0.246 252 V C 1.829 177.759 176.094 -0.273 0.000 1.047 252 V CA 1.718 63.918 62.300 -0.167 0.000 1.035 252 V CB -0.667 30.984 31.823 -0.286 0.000 0.658 252 V HN 0.258 nan 8.190 nan 0.000 0.452 253 Y N 1.001 121.218 120.300 -0.138 0.000 2.509 253 Y HA -0.104 4.450 4.550 0.006 0.000 0.293 253 Y C 2.629 178.408 175.900 -0.201 0.000 1.133 253 Y CA 1.088 59.095 58.100 -0.154 0.000 1.283 253 Y CB -0.296 38.082 38.460 -0.137 0.000 1.001 253 Y HN 0.392 nan 8.280 nan 0.000 0.555 254 S N -0.156 115.436 115.700 -0.181 0.000 2.603 254 S HA 0.074 4.548 4.470 0.006 0.000 0.220 254 S C 0.625 175.163 174.600 -0.103 0.000 0.967 254 S CA -0.469 57.601 58.200 -0.216 0.000 0.920 254 S CB -0.301 62.666 63.200 -0.388 0.000 0.773 254 S HN 0.198 nan 8.310 nan 0.000 0.529 255 R N 1.572 122.022 120.500 -0.083 0.000 2.585 255 R HA 0.161 4.505 4.340 0.006 0.000 0.275 255 R C 0.868 177.150 176.300 -0.031 0.000 1.018 255 R CA 0.229 56.298 56.100 -0.052 0.000 1.072 255 R CB 0.353 30.618 30.300 -0.059 0.000 0.953 255 R HN 0.364 nan 8.270 nan 0.000 0.419 256 K N 0.491 120.880 120.400 -0.018 0.000 2.305 256 K HA -0.029 4.295 4.320 0.006 0.000 0.199 256 K C 0.655 177.250 176.600 -0.008 0.000 1.047 256 K CA 0.954 57.236 56.287 -0.008 0.000 0.976 256 K CB 0.338 32.837 32.500 -0.001 0.000 0.765 256 K HN 0.704 nan 8.250 nan 0.000 0.474 257 T N -1.555 112.990 114.554 -0.014 0.000 2.906 257 T HA 0.356 4.710 4.350 0.006 0.000 0.295 257 T C -0.663 174.024 174.700 -0.022 0.000 1.061 257 T CA -1.177 60.913 62.100 -0.016 0.000 1.000 257 T CB 2.095 70.950 68.868 -0.021 0.000 1.103 257 T HN -0.169 nan 8.240 nan 0.000 0.486 258 K N 2.339 122.730 120.400 -0.015 0.000 2.414 258 K HA 0.297 4.620 4.320 0.006 0.000 0.272 258 K C -2.034 174.539 176.600 -0.044 0.000 0.993 258 K CA -1.239 55.039 56.287 -0.015 0.000 0.964 258 K CB 0.132 32.633 32.500 0.002 0.000 0.925 258 K HN 0.510 nan 8.250 nan 0.000 0.487 259 P HA -0.062 nan 4.420 nan 0.000 0.272 259 P C 0.915 178.144 177.300 -0.119 0.000 1.240 259 P CA -0.252 62.804 63.100 -0.073 0.000 0.791 259 P CB 0.621 32.303 31.700 -0.029 0.000 0.978 260 V N -1.425 118.342 119.914 -0.244 0.000 2.626 260 V HA -0.052 4.071 4.120 0.006 0.000 0.252 260 V C 1.103 177.068 176.094 -0.216 0.000 1.067 260 V CA 1.489 63.606 62.300 -0.305 0.000 1.081 260 V CB -1.066 30.437 31.823 -0.533 0.000 0.686 260 V HN 0.589 nan 8.190 nan 0.000 0.468 261 S N -0.820 114.794 115.700 -0.144 0.000 2.442 261 S HA 0.472 4.945 4.470 0.006 0.000 0.297 261 S C 0.076 174.715 174.600 0.065 0.000 1.131 261 S CA -0.643 57.587 58.200 0.051 0.000 1.092 261 S CB 1.110 64.453 63.200 0.238 0.000 0.998 261 S HN 0.417 nan 8.310 nan 0.000 0.478 262 F N 5.384 125.289 119.950 -0.074 0.000 2.128 262 F HA 0.060 4.590 4.527 0.005 0.000 0.295 262 F C 1.256 176.949 175.800 -0.178 0.000 1.100 262 F CA 1.333 59.186 58.000 -0.245 0.000 1.260 262 F CB -0.398 38.368 39.000 -0.390 0.000 1.009 262 F HN 0.790 nan 8.300 nan 0.000 0.476 263 Y N 0.452 120.810 120.300 0.097 0.000 2.333 263 Y HA -0.176 4.377 4.550 0.005 0.000 0.290 263 Y C 2.360 178.368 175.900 0.180 0.000 1.144 263 Y CA 1.735 59.896 58.100 0.103 0.000 1.228 263 Y CB -0.734 37.812 38.460 0.143 0.000 0.985 263 Y HN 0.213 nan 8.280 nan 0.000 0.542 264 T N -3.394 111.300 114.554 0.235 0.000 3.174 264 T HA 0.067 4.421 4.350 0.006 0.000 0.269 264 T C 0.022 174.760 174.700 0.063 0.000 1.017 264 T CA -0.400 61.793 62.100 0.155 0.000 0.899 264 T CB -0.211 68.754 68.868 0.163 0.000 1.077 264 T HN -0.015 nan 8.240 nan 0.000 0.552 265 D N 1.369 121.766 120.400 -0.005 0.000 2.358 265 D HA 0.095 4.739 4.640 0.006 0.000 0.258 265 D C 0.952 177.208 176.300 -0.074 0.000 1.223 265 D CA -0.483 53.481 54.000 -0.060 0.000 0.886 265 D CB 0.727 41.435 40.800 -0.153 0.000 1.120 265 D HN 0.120 nan 8.370 nan 0.000 0.482 266 I N 3.601 124.073 120.570 -0.163 0.000 2.394 266 I HA -0.229 3.945 4.170 0.006 0.000 0.251 266 I C 2.486 178.464 176.117 -0.231 0.000 1.136 266 I CA 1.405 62.544 61.300 -0.268 0.000 1.425 266 I CB -0.183 37.489 38.000 -0.547 0.000 1.079 266 I HN 0.613 nan 8.210 nan 0.000 0.425 267 T N -2.722 111.688 114.554 -0.241 0.000 3.007 267 T HA -0.168 4.185 4.350 0.006 0.000 0.270 267 T C 1.687 176.278 174.700 -0.181 0.000 1.107 267 T CA 1.269 63.220 62.100 -0.250 0.000 1.118 267 T CB -0.493 68.123 68.868 -0.420 0.000 0.889 267 T HN 0.345 nan 8.240 nan 0.000 0.506 268 Y N 0.546 120.751 120.300 -0.157 0.000 2.353 268 Y HA 0.460 5.013 4.550 0.006 0.000 0.294 268 Y C 2.311 178.091 175.900 -0.201 0.000 1.135 268 Y CA -0.229 57.807 58.100 -0.108 0.000 1.176 268 Y CB -0.276 38.115 38.460 -0.115 0.000 1.124 268 Y HN 0.081 nan 8.280 nan 0.000 0.537 269 L N -0.443 120.643 121.223 -0.228 0.000 2.127 269 L HA -0.242 4.101 4.340 0.006 0.000 0.211 269 L C 2.573 179.427 176.870 -0.027 0.000 1.089 269 L CA 1.150 55.807 54.840 -0.306 0.000 0.757 269 L CB -0.713 41.187 42.059 -0.264 0.000 0.899 269 L HN 0.254 nan 8.230 nan 0.000 0.434 270 A N 0.135 122.931 122.820 -0.040 0.000 1.902 270 A HA -0.222 4.102 4.320 0.006 0.000 0.217 270 A C 2.338 179.961 177.584 0.066 0.000 1.181 270 A CA 1.665 53.716 52.037 0.024 0.000 0.623 270 A CB -0.291 18.718 19.000 0.015 0.000 0.818 270 A HN 0.335 nan 8.150 nan 0.000 0.443 271 K N -0.906 119.509 120.400 0.026 0.000 2.025 271 K HA -0.084 4.239 4.320 0.006 0.000 0.207 271 K C 1.977 178.602 176.600 0.041 0.000 1.049 271 K CA 1.294 57.595 56.287 0.023 0.000 0.933 271 K CB -0.446 32.048 32.500 -0.010 0.000 0.714 271 K HN 0.402 nan 8.250 nan 0.000 0.438 272 L N 0.223 121.473 121.223 0.044 0.000 1.990 272 L HA -0.172 4.172 4.340 0.006 0.000 0.213 272 L C 1.583 178.428 176.870 -0.041 0.000 1.072 272 L CA 1.817 56.663 54.840 0.009 0.000 0.755 272 L CB -0.489 41.568 42.059 -0.004 0.000 0.889 272 L HN 0.234 nan 8.230 nan 0.000 0.432 273 W N 0.379 121.649 121.300 -0.049 0.000 3.077 273 W HA 0.318 4.982 4.660 0.007 0.000 0.245 273 W C 1.621 178.131 176.519 -0.014 0.000 1.316 273 W CA 0.859 58.187 57.345 -0.029 0.000 1.537 273 W CB -0.536 28.902 29.460 -0.036 0.000 1.131 273 W HN 0.439 nan 8.180 nan 0.000 0.695 274 G N -0.508 108.371 108.800 0.131 0.000 2.246 274 G HA2 -0.336 3.628 3.960 0.006 0.000 0.273 274 G HA3 -0.336 3.628 3.960 0.006 0.000 0.273 274 G C 0.491 175.449 174.900 0.096 0.000 1.055 274 G CA 0.183 45.334 45.100 0.084 0.000 0.851 274 G HN 0.331 nan 8.290 nan 0.000 0.500 275 C N -0.257 119.108 119.300 0.108 0.000 2.626 275 C HA 0.351 4.814 4.460 0.006 0.000 0.266 275 C C 1.744 176.766 174.990 0.053 0.000 1.317 275 C CA 0.887 59.957 59.018 0.086 0.000 1.716 275 C CB -0.904 26.888 27.740 0.087 0.000 1.819 275 C HN 0.842 nan 8.230 nan 0.000 0.578 276 E N -0.925 119.297 120.200 0.037 0.000 2.753 276 E HA 0.330 4.683 4.350 0.006 0.000 0.218 276 E C 1.260 177.862 176.600 0.004 0.000 0.956 276 E CA 0.668 57.075 56.400 0.012 0.000 1.244 276 E CB -0.106 29.591 29.700 -0.006 0.000 1.114 276 E HN 0.231 nan 8.360 nan 0.000 0.530 277 G N 1.476 110.284 108.800 0.013 0.000 2.304 277 G HA2 -0.352 3.611 3.960 0.006 0.000 0.252 277 G HA3 -0.352 3.611 3.960 0.006 0.000 0.252 277 G C 0.026 174.927 174.900 0.002 0.000 1.014 277 G CA 0.613 45.717 45.100 0.008 0.000 0.619 277 G HN 0.358 nan 8.290 nan 0.000 0.525 278 E N 1.706 121.904 120.200 -0.004 0.000 2.070 278 E HA 0.492 4.846 4.350 0.006 0.000 0.261 278 E C -0.349 176.248 176.600 -0.005 0.000 0.926 278 E CA -0.202 56.192 56.400 -0.009 0.000 0.760 278 E CB 1.054 30.741 29.700 -0.022 0.000 1.133 278 E HN 0.194 nan 8.360 nan 0.000 0.420 279 T N 1.941 116.496 114.554 0.000 0.000 2.882 279 T HA 0.655 5.009 4.350 0.006 0.000 0.287 279 T C 0.196 174.899 174.700 0.006 0.000 0.992 279 T CA -0.581 61.522 62.100 0.005 0.000 1.076 279 T CB 0.959 69.829 68.868 0.004 0.000 0.961 279 T HN 0.482 nan 8.240 nan 0.000 0.490 280 R N 1.486 121.994 120.500 0.014 0.000 2.569 280 R HA 0.553 4.896 4.340 0.006 0.000 0.293 280 R C -0.583 175.750 176.300 0.055 0.000 1.186 280 R CA -0.778 55.340 56.100 0.029 0.000 0.956 280 R CB -0.075 30.237 30.300 0.020 0.000 1.196 280 R HN 0.653 nan 8.270 nan 0.000 0.444 281 V N 4.647 124.592 119.914 0.052 0.000 2.070 281 V HA 0.175 4.298 4.120 0.006 0.000 0.239 281 V C 0.616 176.773 176.094 0.106 0.000 1.472 281 V CA -0.052 62.285 62.300 0.061 0.000 1.453 281 V CB -1.172 30.671 31.823 0.034 0.000 1.503 281 V HN 0.720 nan 8.190 nan 0.000 0.501 282 I N 2.257 122.932 120.570 0.175 0.000 2.556 282 I HA 0.229 4.402 4.170 0.006 0.000 0.284 282 I C 2.154 178.413 176.117 0.235 0.000 1.114 282 I CA 0.640 62.088 61.300 0.246 0.000 1.418 282 I CB 0.360 38.595 38.000 0.390 0.000 1.394 282 I HN 0.730 nan 8.210 nan 0.000 0.552 283 H N 5.244 124.388 119.070 0.124 0.000 2.268 283 H HA -0.248 4.311 4.556 0.006 0.000 0.288 283 H C 1.619 177.052 175.328 0.176 0.000 1.088 283 H CA 2.626 58.734 56.048 0.100 0.000 1.182 283 H CB -0.884 28.919 29.762 0.070 0.000 1.348 283 H HN 0.893 nan 8.280 nan 0.000 0.499 284 H N -0.782 118.388 119.070 0.167 0.000 1.452 284 H HA -0.177 4.382 4.556 0.006 0.000 0.090 284 H C 0.962 176.432 175.328 0.236 0.000 0.613 284 H CA 2.985 59.182 56.048 0.248 0.000 1.901 284 H CB -1.587 28.261 29.762 0.144 0.000 2.257 284 H HN 1.582 nan 8.280 nan 0.000 0.961 285 T N -1.183 113.514 114.554 0.238 0.000 2.774 285 T HA 0.528 4.881 4.350 0.006 0.000 0.325 285 T C -0.794 173.891 174.700 -0.025 0.000 1.753 285 T CA 0.214 62.350 62.100 0.061 0.000 1.024 285 T CB 1.470 70.416 68.868 0.129 0.000 1.628 285 T HN 0.529 nan 8.240 nan 0.000 0.497 286 T N 4.133 118.618 114.554 -0.114 0.000 3.422 286 T HA 0.531 4.884 4.350 0.006 0.000 0.327 286 T C -2.983 171.732 174.700 0.025 0.000 0.840 286 T CA -0.632 61.446 62.100 -0.038 0.000 1.126 286 T CB 1.346 70.193 68.868 -0.035 0.000 1.008 286 T HN 0.567 nan 8.240 nan 0.000 0.485 287 P HA 0.262 nan 4.420 nan 0.000 0.260 287 P C 1.210 178.479 177.300 -0.051 0.000 1.651 287 P CA -0.245 62.864 63.100 0.015 0.000 1.139 287 P CB 0.560 32.274 31.700 0.024 0.000 1.756 288 V N 3.245 123.103 119.914 -0.093 0.000 2.231 288 V HA -0.290 3.834 4.120 0.006 0.000 0.248 288 V C 2.396 178.095 176.094 -0.659 0.000 1.054 288 V CA 2.804 64.901 62.300 -0.338 0.000 1.015 288 V CB -1.664 29.982 31.823 -0.294 0.000 0.638 288 V HN 0.391 nan 8.190 nan 0.000 0.444 289 T N -0.136 114.182 114.554 -0.393 0.000 2.759 289 T HA -0.190 4.164 4.350 0.006 0.000 0.269 289 T C 2.258 176.904 174.700 -0.090 0.000 1.042 289 T CA 1.805 63.783 62.100 -0.204 0.000 1.140 289 T CB -0.688 68.184 68.868 0.007 0.000 0.864 289 T HN 0.730 nan 8.240 nan 0.000 0.455 290 S N 1.560 117.214 115.700 -0.076 0.000 2.359 290 S HA -0.078 4.395 4.470 0.006 0.000 0.223 290 S C 2.036 176.636 174.600 0.000 0.000 1.039 290 S CA 1.456 59.647 58.200 -0.015 0.000 1.042 290 S CB -0.836 62.364 63.200 0.000 0.000 0.915 290 S HN 0.410 nan 8.310 nan 0.000 0.439 291 L N -0.514 120.677 121.223 -0.052 0.000 2.083 291 L HA -0.124 4.219 4.340 0.006 0.000 0.209 291 L C 2.629 179.555 176.870 0.094 0.000 1.083 291 L CA 1.135 55.983 54.840 0.012 0.000 0.752 291 L CB -0.727 41.329 42.059 -0.004 0.000 0.899 291 L HN 0.408 nan 8.230 nan 0.000 0.433 292 Y N -0.465 119.862 120.300 0.046 0.000 2.097 292 Y HA -0.256 4.297 4.550 0.004 0.000 0.282 292 Y C 2.846 178.761 175.900 0.025 0.000 1.152 292 Y CA 0.723 58.841 58.100 0.030 0.000 1.136 292 Y CB -1.493 36.980 38.460 0.021 0.000 0.975 292 Y HN 0.209 nan 8.280 nan 0.000 0.498 293 C N -0.703 118.715 119.300 0.197 0.000 2.432 293 C HA -0.150 4.313 4.460 0.006 0.000 0.277 293 C C 2.833 177.873 174.990 0.084 0.000 1.249 293 C CA 0.550 59.633 59.018 0.110 0.000 1.725 293 C CB -1.443 26.345 27.740 0.080 0.000 2.028 293 C HN 0.542 nan 8.230 nan 0.000 0.477 294 L N 1.567 122.839 121.223 0.082 0.000 2.042 294 L HA -0.105 4.238 4.340 0.006 0.000 0.210 294 L C 2.710 179.625 176.870 0.074 0.000 1.076 294 L CA 1.829 56.711 54.840 0.070 0.000 0.749 294 L CB -0.950 41.147 42.059 0.064 0.000 0.893 294 L HN 0.225 nan 8.230 nan 0.000 0.432 295 R N -0.123 120.434 120.500 0.095 0.000 2.083 295 R HA -0.169 4.174 4.340 0.006 0.000 0.237 295 R C 2.037 178.374 176.300 0.062 0.000 1.137 295 R CA 1.781 57.934 56.100 0.087 0.000 0.951 295 R CB -0.409 29.960 30.300 0.115 0.000 0.851 295 R HN 0.488 nan 8.270 nan 0.000 0.434 296 E N 0.160 120.397 120.200 0.061 0.000 2.072 296 E HA -0.078 4.276 4.350 0.006 0.000 0.191 296 E C 2.081 178.700 176.600 0.031 0.000 0.985 296 E CA 1.159 57.580 56.400 0.035 0.000 0.801 296 E CB -0.215 29.500 29.700 0.025 0.000 0.750 296 E HN 0.266 nan 8.360 nan 0.000 0.452 297 S N 1.196 116.921 115.700 0.041 0.000 2.359 297 S HA -0.109 4.365 4.470 0.006 0.000 0.224 297 S C 2.188 176.822 174.600 0.057 0.000 1.035 297 S CA 0.880 59.108 58.200 0.046 0.000 1.018 297 S CB -0.274 62.958 63.200 0.052 0.000 0.876 297 S HN 0.174 nan 8.310 nan 0.000 0.448 298 L N 1.113 122.372 121.223 0.060 0.000 2.083 298 L HA -0.119 4.224 4.340 0.006 0.000 0.209 298 L C 2.780 179.679 176.870 0.048 0.000 1.083 298 L CA 1.104 55.987 54.840 0.072 0.000 0.752 298 L CB -0.711 41.390 42.059 0.069 0.000 0.899 298 L HN 0.315 nan 8.230 nan 0.000 0.433 299 A N 0.273 123.108 122.820 0.026 0.000 1.908 299 A HA -0.195 4.129 4.320 0.006 0.000 0.218 299 A C 2.265 179.849 177.584 -0.001 0.000 1.181 299 A CA 1.594 53.631 52.037 -0.001 0.000 0.627 299 A CB -0.757 18.243 19.000 -0.000 0.000 0.818 299 A HN 0.361 nan 8.150 nan 0.000 0.445 300 L N -0.710 120.524 121.223 0.019 0.000 2.046 300 L HA -0.177 4.166 4.340 0.006 0.000 0.208 300 L C 2.480 179.373 176.870 0.038 0.000 1.077 300 L CA 1.266 56.122 54.840 0.027 0.000 0.747 300 L CB -0.455 41.627 42.059 0.039 0.000 0.896 300 L HN 0.391 nan 8.230 nan 0.000 0.432 301 I N -0.396 120.210 120.570 0.061 0.000 2.252 301 I HA -0.247 3.926 4.170 0.006 0.000 0.245 301 I C 2.774 178.948 176.117 0.094 0.000 1.102 301 I CA 1.062 62.416 61.300 0.090 0.000 1.385 301 I CB -0.438 37.641 38.000 0.131 0.000 1.064 301 I HN 0.187 nan 8.210 nan 0.000 0.414 302 A N 0.382 123.217 122.820 0.024 0.000 1.902 302 A HA -0.265 4.059 4.320 0.006 0.000 0.217 302 A C 2.306 179.805 177.584 -0.141 0.000 1.181 302 A CA 1.927 53.847 52.037 -0.195 0.000 0.623 302 A CB -0.627 18.186 19.000 -0.311 0.000 0.818 302 A HN 0.509 nan 8.150 nan 0.000 0.443 303 E N -0.287 119.871 120.200 -0.071 0.000 2.051 303 E HA -0.273 4.081 4.350 0.006 0.000 0.192 303 E C 2.144 178.727 176.600 -0.029 0.000 0.991 303 E CA 1.579 57.950 56.400 -0.047 0.000 0.799 303 E CB -0.181 29.505 29.700 -0.024 0.000 0.748 303 E HN 0.766 nan 8.360 nan 0.000 0.449 304 Q N -0.452 119.343 119.800 -0.009 0.000 2.123 304 Q HA 0.084 4.427 4.340 0.006 0.000 0.199 304 Q C 0.544 176.533 176.000 -0.018 0.000 0.966 304 Q CA 0.666 56.466 55.803 -0.005 0.000 0.845 304 Q CB 0.270 29.014 28.738 0.011 0.000 0.907 304 Q HN 0.380 nan 8.270 nan 0.000 0.439 305 G N -0.299 108.498 108.800 -0.005 0.000 2.895 305 G HA2 -0.215 3.748 3.960 0.006 0.000 0.686 305 G HA3 -0.215 3.748 3.960 0.006 0.000 0.686 305 G C 0.010 174.841 174.900 -0.115 0.000 1.108 305 G CA -0.499 44.605 45.100 0.007 0.000 0.761 305 G HN 0.182 nan 8.290 nan 0.000 0.611 306 L N 1.140 122.238 121.223 -0.209 0.000 2.043 306 L HA -0.171 4.172 4.340 0.006 0.000 0.212 306 L C 3.113 179.264 176.870 -1.197 0.000 1.075 306 L CA 2.395 56.762 54.840 -0.788 0.000 0.752 306 L CB -0.578 40.836 42.059 -1.076 0.000 0.891 306 L HN 0.740 nan 8.230 nan 0.000 0.432 307 E N -0.363 119.384 120.200 -0.754 0.000 2.058 307 E HA -0.210 4.143 4.350 0.006 0.000 0.194 307 E C 1.886 178.390 176.600 -0.161 0.000 0.997 307 E CA 1.370 57.539 56.400 -0.386 0.000 0.801 307 E CB -0.606 29.033 29.700 -0.102 0.000 0.746 307 E HN 0.571 nan 8.360 nan 0.000 0.450 308 N N -0.099 118.521 118.700 -0.134 0.000 2.188 308 N HA -0.093 4.650 4.740 0.006 0.000 0.184 308 N C 1.946 177.450 175.510 -0.010 0.000 1.018 308 N CA 1.277 54.301 53.050 -0.042 0.000 0.858 308 N CB -0.935 37.533 38.487 -0.032 0.000 0.989 308 N HN 0.335 nan 8.380 nan 0.000 0.426 309 C N 0.467 119.722 119.300 -0.074 0.000 2.432 309 C HA -0.089 4.375 4.460 0.006 0.000 0.277 309 C C 2.405 177.571 174.990 0.293 0.000 1.249 309 C CA 0.396 59.453 59.018 0.065 0.000 1.725 309 C CB -1.353 26.379 27.740 -0.013 0.000 2.028 309 C HN 0.524 nan 8.230 nan 0.000 0.477 310 W N 0.859 122.231 121.300 0.120 0.000 2.338 310 W HA -0.069 4.594 4.660 0.006 0.000 0.304 310 W C 2.678 179.260 176.519 0.105 0.000 1.212 310 W CA 1.216 58.611 57.345 0.083 0.000 1.264 310 W CB -1.535 27.931 29.460 0.009 0.000 1.142 310 W HN 0.439 nan 8.180 nan 0.000 0.512 311 R N 0.882 121.550 120.500 0.280 0.000 2.083 311 R HA -0.162 4.182 4.340 0.006 0.000 0.237 311 R C 2.395 178.763 176.300 0.113 0.000 1.137 311 R CA 2.006 58.203 56.100 0.162 0.000 0.951 311 R CB -0.387 29.974 30.300 0.101 0.000 0.851 311 R HN 0.033 nan 8.270 nan 0.000 0.434 312 R N -1.013 119.540 120.500 0.090 0.000 2.103 312 R HA -0.178 4.165 4.340 0.006 0.000 0.242 312 R C 2.248 178.512 176.300 -0.060 0.000 1.142 312 R CA 2.133 58.224 56.100 -0.015 0.000 0.960 312 R CB -0.504 29.749 30.300 -0.078 0.000 0.858 312 R HN 0.475 nan 8.270 nan 0.000 0.439 313 H N -0.325 118.782 119.070 0.060 0.000 2.326 313 H HA 0.004 4.563 4.556 0.006 0.000 0.301 313 H C 2.209 177.546 175.328 0.015 0.000 1.081 313 H CA 1.432 57.508 56.048 0.047 0.000 1.334 313 H CB 0.034 29.840 29.762 0.074 0.000 1.385 313 H HN 0.085 nan 8.280 nan 0.000 0.504 314 R N 0.611 121.194 120.500 0.138 0.000 2.083 314 R HA -0.157 4.187 4.340 0.006 0.000 0.237 314 R C 2.143 178.449 176.300 0.010 0.000 1.137 314 R CA 1.782 57.912 56.100 0.050 0.000 0.951 314 R CB -0.141 30.194 30.300 0.058 0.000 0.851 314 R HN 0.527 nan 8.270 nan 0.000 0.434 315 E N 0.210 120.421 120.200 0.018 0.000 2.051 315 E HA -0.168 4.185 4.350 0.006 0.000 0.192 315 E C 2.077 178.682 176.600 0.008 0.000 0.991 315 E CA 1.161 57.562 56.400 0.002 0.000 0.799 315 E CB -0.131 29.562 29.700 -0.012 0.000 0.748 315 E HN 0.357 nan 8.360 nan 0.000 0.449 316 A N 0.854 123.670 122.820 -0.007 0.000 1.877 316 A HA -0.196 4.128 4.320 0.006 0.000 0.216 316 A C 2.396 180.005 177.584 0.041 0.000 1.186 316 A CA 2.009 54.057 52.037 0.018 0.000 0.620 316 A CB -0.963 18.017 19.000 -0.035 0.000 0.822 316 A HN 0.189 nan 8.150 nan 0.000 0.443 317 T N 0.290 114.826 114.554 -0.029 0.000 2.746 317 T HA -0.024 4.329 4.350 0.006 0.000 0.267 317 T C 2.236 176.776 174.700 -0.267 0.000 1.039 317 T CA 1.605 63.603 62.100 -0.171 0.000 1.142 317 T CB -0.501 68.224 68.868 -0.239 0.000 0.866 317 T HN 0.614 nan 8.240 nan 0.000 0.444 318 A N 1.153 123.895 122.820 -0.132 0.000 1.883 318 A HA -0.230 4.093 4.320 0.006 0.000 0.217 318 A C 2.058 179.688 177.584 0.077 0.000 1.186 318 A CA 2.359 54.371 52.037 -0.043 0.000 0.624 318 A CB -1.047 17.951 19.000 -0.002 0.000 0.822 318 A HN 0.609 nan 8.150 nan 0.000 0.444 319 H N -0.735 118.337 119.070 0.003 0.000 2.321 319 H HA -0.095 4.465 4.556 0.006 0.000 0.300 319 H C 1.810 177.224 175.328 0.144 0.000 1.087 319 H CA 1.806 57.881 56.048 0.045 0.000 1.319 319 H CB -0.283 29.509 29.762 0.050 0.000 1.379 319 H HN 0.337 nan 8.280 nan 0.000 0.501 320 L N -0.033 121.289 121.223 0.164 0.000 2.017 320 L HA -0.180 4.163 4.340 0.006 0.000 0.208 320 L C 2.053 179.105 176.870 0.303 0.000 1.073 320 L CA 1.973 56.932 54.840 0.198 0.000 0.745 320 L CB -0.908 41.279 42.059 0.214 0.000 0.894 320 L HN 0.463 nan 8.230 nan 0.000 0.432 321 H N -0.842 118.327 119.070 0.165 0.000 2.387 321 H HA -0.180 4.379 4.556 0.006 0.000 0.299 321 H C 2.114 177.568 175.328 0.211 0.000 1.090 321 H CA 1.246 57.475 56.048 0.302 0.000 1.332 321 H CB 0.185 30.087 29.762 0.234 0.000 1.386 321 H HN 0.370 nan 8.280 nan 0.000 0.516 322 K N 0.266 120.775 120.400 0.181 0.000 2.026 322 K HA -0.173 4.150 4.320 0.006 0.000 0.208 322 K C 1.995 178.562 176.600 -0.054 0.000 1.048 322 K CA 1.177 57.477 56.287 0.021 0.000 0.929 322 K CB 0.035 32.488 32.500 -0.078 0.000 0.713 322 K HN 0.391 nan 8.250 nan 0.000 0.439 323 H N 0.755 119.780 119.070 -0.075 0.000 2.319 323 H HA -0.133 4.426 4.556 0.006 0.000 0.299 323 H C 2.258 177.537 175.328 -0.080 0.000 1.092 323 H CA 1.694 57.678 56.048 -0.107 0.000 1.302 323 H CB -0.223 29.443 29.762 -0.161 0.000 1.373 323 H HN 0.186 nan 8.280 nan 0.000 0.497 324 L N 0.585 121.845 121.223 0.061 0.000 2.012 324 L HA -0.244 4.099 4.340 0.006 0.000 0.210 324 L C 2.787 179.589 176.870 -0.112 0.000 1.073 324 L CA 1.298 56.079 54.840 -0.099 0.000 0.748 324 L CB -0.509 41.389 42.059 -0.268 0.000 0.891 324 L HN 0.263 nan 8.230 nan 0.000 0.431 325 Q N -0.054 119.745 119.800 -0.002 0.000 2.045 325 Q HA -0.272 4.071 4.340 0.006 0.000 0.206 325 Q C 2.146 178.147 176.000 0.001 0.000 0.991 325 Q CA 1.996 57.825 55.803 0.042 0.000 0.851 325 Q CB -0.185 28.629 28.738 0.127 0.000 0.911 325 Q HN 0.519 nan 8.270 nan 0.000 0.418 326 E N 0.399 120.597 120.200 -0.003 0.000 2.153 326 E HA -0.173 4.180 4.350 0.006 0.000 0.194 326 E C 1.777 178.367 176.600 -0.017 0.000 0.988 326 E CA 1.267 57.660 56.400 -0.011 0.000 0.811 326 E CB -0.140 29.548 29.700 -0.021 0.000 0.746 326 E HN 0.515 nan 8.360 nan 0.000 0.466 327 M N -2.131 117.450 119.600 -0.032 0.000 2.494 327 M HA 0.311 4.795 4.480 0.006 0.000 0.232 327 M C 1.035 177.295 176.300 -0.067 0.000 1.137 327 M CA 0.941 56.210 55.300 -0.052 0.000 1.012 327 M CB 0.571 33.127 32.600 -0.072 0.000 1.567 327 M HN 0.077 nan 8.290 nan 0.000 0.486 328 G N 1.963 110.727 108.800 -0.061 0.000 2.143 328 G HA2 -0.216 3.748 3.960 0.006 0.000 0.249 328 G HA3 -0.216 3.748 3.960 0.006 0.000 0.249 328 G C -0.150 174.694 174.900 -0.093 0.000 0.981 328 G CA 0.146 45.212 45.100 -0.058 0.000 0.665 328 G HN 0.526 nan 8.290 nan 0.000 0.528 329 L N 0.480 121.610 121.223 -0.154 0.000 2.371 329 L HA 0.461 4.805 4.340 0.006 0.000 0.272 329 L C 0.366 177.057 176.870 -0.300 0.000 1.124 329 L CA -0.580 54.127 54.840 -0.221 0.000 0.816 329 L CB 0.840 42.737 42.059 -0.269 0.000 1.129 329 L HN -0.088 nan 8.230 nan 0.000 0.448 330 K N 2.942 123.196 120.400 -0.243 0.000 2.138 330 K HA 0.433 4.757 4.320 0.006 0.000 0.263 330 K C -0.732 175.714 176.600 -0.256 0.000 0.965 330 K CA -0.545 55.627 56.287 -0.192 0.000 0.868 330 K CB 1.296 33.766 32.500 -0.049 0.000 1.083 330 K HN 0.157 nan 8.250 nan 0.000 0.443 331 F N 1.748 121.667 119.950 -0.051 0.000 2.456 331 F HA 0.088 4.619 4.527 0.006 0.000 0.358 331 F C 1.742 177.551 175.800 0.016 0.000 1.095 331 F CA -0.437 57.535 58.000 -0.047 0.000 1.216 331 F CB 0.242 39.178 39.000 -0.108 0.000 1.125 331 F HN 0.563 nan 8.300 nan 0.000 0.549 332 F N 2.686 122.680 119.950 0.072 0.000 2.234 332 F HA -0.002 4.529 4.527 0.006 0.000 0.299 332 F C 0.774 176.598 175.800 0.039 0.000 1.087 332 F CA 0.794 58.809 58.000 0.025 0.000 1.340 332 F CB 0.089 39.082 39.000 -0.012 0.000 1.031 332 F HN 0.014 nan 8.300 nan 0.000 0.500 333 V N 1.971 121.931 119.914 0.077 0.000 2.368 333 V HA 0.049 4.172 4.120 0.006 0.000 0.266 333 V C 1.049 177.110 176.094 -0.056 0.000 1.045 333 V CA -0.302 61.974 62.300 -0.040 0.000 0.899 333 V CB 0.794 32.639 31.823 0.037 0.000 1.006 333 V HN 0.057 nan 8.190 nan 0.000 0.470 334 K N 2.082 122.417 120.400 -0.108 0.000 2.057 334 K HA -0.100 4.224 4.320 0.006 0.000 0.207 334 K C 0.794 177.343 176.600 -0.085 0.000 1.049 334 K CA 1.161 57.399 56.287 -0.081 0.000 0.931 334 K CB -0.151 32.295 32.500 -0.091 0.000 0.714 334 K HN 0.887 nan 8.250 nan 0.000 0.440 335 D N -0.239 120.109 120.400 -0.087 0.000 2.316 335 D HA 0.163 4.807 4.640 0.006 0.000 0.245 335 D C -2.062 174.162 176.300 -0.126 0.000 1.171 335 D CA -2.643 51.302 54.000 -0.092 0.000 0.856 335 D CB 1.604 42.360 40.800 -0.073 0.000 1.090 335 D HN -0.083 nan 8.370 nan 0.000 0.476 336 P HA -0.102 nan 4.420 nan 0.000 0.218 336 P C 0.839 178.062 177.300 -0.128 0.000 1.148 336 P CA 0.898 63.894 63.100 -0.174 0.000 0.822 336 P CB 0.321 31.923 31.700 -0.164 0.000 0.784 337 E N -0.399 119.730 120.200 -0.118 0.000 2.338 337 E HA -0.087 4.266 4.350 0.006 0.000 0.197 337 E C 1.645 178.157 176.600 -0.148 0.000 1.007 337 E CA 0.761 57.090 56.400 -0.119 0.000 0.849 337 E CB -0.256 29.377 29.700 -0.112 0.000 0.774 337 E HN 0.433 nan 8.360 nan 0.000 0.506 338 I N -1.819 118.652 120.570 -0.166 0.000 3.904 338 I HA 0.185 4.359 4.170 0.006 0.000 0.333 338 I C 0.102 176.162 176.117 -0.095 0.000 1.361 338 I CA -0.362 60.831 61.300 -0.178 0.000 1.116 338 I CB 0.220 38.056 38.000 -0.274 0.000 1.028 338 I HN -0.281 nan 8.210 nan 0.000 0.398 339 R N 2.051 122.510 120.500 -0.069 0.000 2.296 339 R HA 0.289 4.632 4.340 0.006 0.000 0.323 339 R C -0.470 175.833 176.300 0.005 0.000 1.067 339 R CA -0.735 55.366 56.100 0.002 0.000 0.946 339 R CB 1.058 31.382 30.300 0.040 0.000 0.991 339 R HN 0.250 nan 8.270 nan 0.000 0.448 340 L N 7.464 128.694 121.223 0.012 0.000 2.500 340 L HA 0.128 4.472 4.340 0.006 0.000 0.272 340 L C -1.779 175.100 176.870 0.014 0.000 1.149 340 L CA -1.569 53.254 54.840 -0.029 0.000 0.897 340 L CB 0.866 42.909 42.059 -0.026 0.000 1.178 340 L HN 0.501 nan 8.230 nan 0.000 0.473 341 P HA -0.171 nan 4.420 nan 0.000 0.216 341 P C 1.360 178.695 177.300 0.057 0.000 1.150 341 P CA 2.009 65.108 63.100 -0.002 0.000 0.843 341 P CB -0.100 31.597 31.700 -0.006 0.000 0.787 342 T N -3.699 110.881 114.554 0.043 0.000 2.942 342 T HA 0.044 4.397 4.350 0.006 0.000 0.265 342 T C 0.844 175.599 174.700 0.091 0.000 1.062 342 T CA 0.738 62.888 62.100 0.084 0.000 1.139 342 T CB -0.490 68.391 68.868 0.021 0.000 0.883 342 T HN 0.006 nan 8.240 nan 0.000 0.468 343 I N 1.679 122.298 120.570 0.082 0.000 2.503 343 I HA 0.272 4.446 4.170 0.006 0.000 0.282 343 I C -0.901 175.286 176.117 0.117 0.000 1.059 343 I CA -0.674 60.683 61.300 0.094 0.000 1.081 343 I CB 2.255 40.306 38.000 0.084 0.000 1.210 343 I HN -0.040 nan 8.210 nan 0.000 0.450 344 T N 3.636 118.281 114.554 0.151 0.000 2.806 344 T HA 0.350 4.704 4.350 0.006 0.000 0.290 344 T C 0.273 175.037 174.700 0.108 0.000 0.966 344 T CA -0.415 61.804 62.100 0.198 0.000 1.060 344 T CB 0.986 70.040 68.868 0.310 0.000 0.927 344 T HN 0.604 nan 8.240 nan 0.000 0.485 345 T N 0.697 115.320 114.554 0.116 0.000 2.767 345 T HA 0.629 4.983 4.350 0.006 0.000 0.284 345 T C -0.240 174.494 174.700 0.056 0.000 0.973 345 T CA -0.781 61.344 62.100 0.042 0.000 0.996 345 T CB 0.812 69.700 68.868 0.033 0.000 0.927 345 T HN 0.273 nan 8.240 nan 0.000 0.456 346 V N 3.363 123.245 119.914 -0.053 0.000 2.448 346 V HA 0.361 4.484 4.120 0.006 0.000 0.295 346 V C 0.683 176.731 176.094 -0.076 0.000 1.025 346 V CA -0.893 61.337 62.300 -0.116 0.000 0.859 346 V CB 1.751 33.464 31.823 -0.183 0.000 0.988 346 V HN 1.082 nan 8.190 nan 0.000 0.431 347 T N 4.182 118.728 114.554 -0.013 0.000 2.902 347 T HA 0.153 4.507 4.350 0.006 0.000 0.301 347 T C 0.293 174.975 174.700 -0.030 0.000 1.012 347 T CA -0.029 62.088 62.100 0.029 0.000 1.151 347 T CB 0.733 69.648 68.868 0.078 0.000 0.946 347 T HN 0.418 nan 8.240 nan 0.000 0.542 348 V N 7.984 127.885 119.914 -0.022 0.000 2.540 348 V HA 0.106 4.230 4.120 0.006 0.000 0.297 348 V C -1.377 174.743 176.094 0.042 0.000 1.024 348 V CA -1.268 61.040 62.300 0.013 0.000 1.105 348 V CB -0.131 31.738 31.823 0.075 0.000 0.938 348 V HN 0.771 nan 8.190 nan 0.000 0.482 349 P HA 0.217 nan 4.420 nan 0.000 0.271 349 P C -0.306 177.124 177.300 0.216 0.000 1.216 349 P CA -0.227 62.917 63.100 0.074 0.000 0.776 349 P CB 0.717 32.395 31.700 -0.036 0.000 0.881 350 A N 2.382 125.298 122.820 0.161 0.000 2.565 350 A HA 0.386 4.710 4.320 0.006 0.000 0.237 350 A C 1.556 179.217 177.584 0.129 0.000 1.053 350 A CA 0.881 52.994 52.037 0.126 0.000 0.755 350 A CB -1.327 17.716 19.000 0.071 0.000 0.980 350 A HN 0.929 nan 8.150 nan 0.000 0.506 351 G N 0.769 109.601 108.800 0.053 0.000 2.268 351 G HA2 -0.256 3.707 3.960 0.006 0.000 0.240 351 G HA3 -0.256 3.707 3.960 0.006 0.000 0.240 351 G C 0.093 174.907 174.900 -0.143 0.000 1.010 351 G CA 0.613 45.664 45.100 -0.082 0.000 0.618 351 G HN 0.851 nan 8.290 nan 0.000 0.516 352 Y N 0.769 121.081 120.300 0.019 0.000 2.376 352 Y HA 0.637 5.191 4.550 0.006 0.000 0.325 352 Y C 0.580 176.504 175.900 0.040 0.000 1.199 352 Y CA -0.926 57.187 58.100 0.020 0.000 1.206 352 Y CB 0.931 39.404 38.460 0.022 0.000 1.229 352 Y HN 0.108 nan 8.280 nan 0.000 0.480 353 N N 2.981 121.791 118.700 0.184 0.000 2.414 353 N HA -0.017 4.726 4.740 0.006 0.000 0.256 353 N C 0.721 176.279 175.510 0.080 0.000 1.029 353 N CA -0.644 52.446 53.050 0.068 0.000 0.948 353 N CB 0.424 38.892 38.487 -0.031 0.000 1.102 353 N HN 0.926 nan 8.380 nan 0.000 0.496 354 W N 5.169 126.508 121.300 0.065 0.000 2.350 354 W HA -0.150 4.513 4.660 0.005 0.000 0.289 354 W C 0.784 177.326 176.519 0.038 0.000 1.215 354 W CA 0.288 57.652 57.345 0.032 0.000 1.236 354 W CB -0.475 28.987 29.460 0.004 0.000 1.130 354 W HN 0.493 nan 8.180 nan 0.000 0.541 355 R N 0.824 120.835 120.500 -0.816 0.000 2.096 355 R HA -0.142 4.202 4.340 0.006 0.000 0.235 355 R C 1.836 178.013 176.300 -0.205 0.000 1.127 355 R CA 2.023 57.691 56.100 -0.720 0.000 0.968 355 R CB -0.461 29.334 30.300 -0.842 0.000 0.861 355 R HN 0.062 nan 8.270 nan 0.000 0.440 356 D N 0.655 120.993 120.400 -0.104 0.000 2.117 356 D HA -0.124 4.520 4.640 0.006 0.000 0.197 356 D C 1.899 178.277 176.300 0.129 0.000 0.987 356 D CA 1.065 55.090 54.000 0.041 0.000 0.829 356 D CB -0.141 40.702 40.800 0.072 0.000 0.961 356 D HN 0.213 nan 8.370 nan 0.000 0.460 357 I N 0.417 121.055 120.570 0.114 0.000 2.142 357 I HA -0.233 3.941 4.170 0.006 0.000 0.240 357 I C 2.416 178.637 176.117 0.174 0.000 1.078 357 I CA 0.702 62.072 61.300 0.117 0.000 1.343 357 I CB -0.285 37.742 38.000 0.045 0.000 1.046 357 I HN -0.100 nan 8.210 nan 0.000 0.405 358 V N 0.372 120.391 119.914 0.175 0.000 2.287 358 V HA -0.279 3.844 4.120 0.006 0.000 0.248 358 V C 2.547 178.736 176.094 0.159 0.000 1.053 358 V CA 2.238 64.649 62.300 0.184 0.000 1.027 358 V CB -0.614 31.360 31.823 0.252 0.000 0.646 358 V HN 0.381 nan 8.190 nan 0.000 0.447 359 S N -1.407 114.370 115.700 0.128 0.000 2.368 359 S HA -0.220 4.254 4.470 0.006 0.000 0.225 359 S C 1.846 176.552 174.600 0.176 0.000 1.030 359 S CA 1.743 60.010 58.200 0.112 0.000 0.999 359 S CB -0.466 62.775 63.200 0.067 0.000 0.844 359 S HN 0.664 nan 8.310 nan 0.000 0.459 360 Y N 2.313 122.706 120.300 0.155 0.000 2.145 360 Y HA -0.175 4.378 4.550 0.006 0.000 0.286 360 Y C 2.292 178.394 175.900 0.336 0.000 1.145 360 Y CA 1.176 59.441 58.100 0.275 0.000 1.148 360 Y CB -0.500 38.090 38.460 0.217 0.000 0.981 360 Y HN 0.014 nan 8.280 nan 0.000 0.507 361 V N -0.067 120.107 119.914 0.432 0.000 2.332 361 V HA -0.302 3.822 4.120 0.006 0.000 0.248 361 V C 2.292 178.552 176.094 0.276 0.000 1.055 361 V CA 1.844 64.364 62.300 0.367 0.000 1.038 361 V CB -0.894 31.051 31.823 0.202 0.000 0.651 361 V HN 0.449 nan 8.190 nan 0.000 0.450 362 L N 0.306 121.629 121.223 0.167 0.000 2.005 362 L HA -0.129 4.214 4.340 0.006 0.000 0.207 362 L C 2.133 179.009 176.870 0.010 0.000 1.072 362 L CA 2.121 57.015 54.840 0.090 0.000 0.744 362 L CB -0.850 41.248 42.059 0.064 0.000 0.895 362 L HN 0.281 nan 8.230 nan 0.000 0.433 363 D N -1.330 119.031 120.400 -0.065 0.000 2.117 363 D HA -0.171 4.473 4.640 0.006 0.000 0.197 363 D C 2.025 178.042 176.300 -0.472 0.000 0.987 363 D CA 1.530 55.366 54.000 -0.272 0.000 0.829 363 D CB -0.201 40.373 40.800 -0.376 0.000 0.961 363 D HN 0.532 nan 8.370 nan 0.000 0.460 364 H N -2.034 116.829 119.070 -0.346 0.000 2.595 364 H HA 0.150 4.710 4.556 0.006 0.000 0.265 364 H C 0.807 175.635 175.328 -0.832 0.000 0.953 364 H CA 0.448 56.117 56.048 -0.633 0.000 1.197 364 H CB 0.460 29.663 29.762 -0.931 0.000 1.438 364 H HN 0.187 nan 8.280 nan 0.000 0.531 365 F N -0.351 119.612 119.950 0.021 0.000 2.798 365 F HA 0.173 4.703 4.527 0.006 0.000 0.328 365 F C 0.887 176.695 175.800 0.013 0.000 1.098 365 F CA -0.123 57.895 58.000 0.030 0.000 1.172 365 F CB 0.728 39.760 39.000 0.054 0.000 1.072 365 F HN -0.257 nan 8.300 nan 0.000 0.555 366 S N 1.508 117.275 115.700 0.112 0.000 3.641 366 S HA -0.205 4.269 4.470 0.006 0.000 0.346 366 S C -0.079 174.582 174.600 0.102 0.000 1.074 366 S CA 0.375 58.620 58.200 0.074 0.000 1.026 366 S CB -2.029 61.196 63.200 0.042 0.000 0.908 366 S HN 0.331 nan 8.310 nan 0.000 0.479 367 I N 1.210 121.859 120.570 0.132 0.000 2.406 367 I HA 0.309 4.482 4.170 0.006 0.000 0.290 367 I C 0.308 176.483 176.117 0.097 0.000 0.999 367 I CA -0.495 60.870 61.300 0.109 0.000 1.124 367 I CB 1.629 39.692 38.000 0.104 0.000 1.289 367 I HN 0.109 nan 8.210 nan 0.000 0.441 368 E N 7.279 127.528 120.200 0.082 0.000 2.146 368 E HA 0.519 4.872 4.350 0.006 0.000 0.282 368 E C -0.684 175.963 176.600 0.078 0.000 0.989 368 E CA -0.420 56.029 56.400 0.082 0.000 0.799 368 E CB 1.863 31.609 29.700 0.076 0.000 1.088 368 E HN 0.491 nan 8.360 nan 0.000 0.397 369 I N -0.960 119.661 120.570 0.086 0.000 3.264 369 I HA 0.690 4.864 4.170 0.006 0.000 0.309 369 I C -0.118 176.056 176.117 0.095 0.000 1.099 369 I CA -0.911 60.434 61.300 0.076 0.000 0.989 369 I CB 2.111 40.147 38.000 0.059 0.000 1.250 369 I HN 0.444 nan 8.210 nan 0.000 0.478 370 S N 0.316 116.060 115.700 0.074 0.000 2.697 370 S HA 0.840 5.314 4.470 0.006 0.000 0.289 370 S C -0.153 174.442 174.600 -0.008 0.000 1.149 370 S CA -0.244 58.004 58.200 0.079 0.000 0.850 370 S CB 1.121 64.350 63.200 0.048 0.000 1.151 370 S HN 1.123 nan 8.310 nan 0.000 0.491 371 G N -0.181 108.540 108.800 -0.131 0.000 2.582 371 G HA2 0.617 4.581 3.960 0.006 0.000 0.232 371 G HA3 0.617 4.581 3.960 0.006 0.000 0.232 371 G C 0.449 175.062 174.900 -0.478 0.000 1.458 371 G CA -0.444 44.260 45.100 -0.660 0.000 1.062 371 G HN 1.080 nan 8.290 nan 0.000 0.566 372 G N -1.852 106.580 108.800 -0.614 0.000 2.525 372 G HA2 0.530 4.493 3.960 0.006 0.000 0.287 372 G HA3 0.530 4.493 3.960 0.006 0.000 0.287 372 G C -1.429 173.297 174.900 -0.290 0.000 1.350 372 G CA -0.283 44.564 45.100 -0.422 0.000 1.039 372 G HN 0.891 nan 8.290 nan 0.000 0.513 373 L N -1.298 119.770 121.223 -0.258 0.000 2.513 373 L HA 0.622 4.966 4.340 0.006 0.000 0.261 373 L C 0.835 177.555 176.870 -0.250 0.000 0.945 373 L CA 1.069 55.779 54.840 -0.216 0.000 0.848 373 L CB 1.287 43.234 42.059 -0.187 0.000 1.334 373 L HN 1.667 nan 8.230 nan 0.000 0.407 374 G N 4.816 113.478 108.800 -0.230 0.000 2.665 374 G HA2 -0.297 3.667 3.960 0.006 0.000 0.326 374 G HA3 -0.297 3.667 3.960 0.006 0.000 0.326 374 G C -1.530 173.266 174.900 -0.173 0.000 1.231 374 G CA 0.427 45.396 45.100 -0.219 0.000 0.992 374 G HN 0.669 nan 8.290 nan 0.000 0.549 375 P HA 0.033 nan 4.420 nan 0.000 0.233 375 P C 1.523 178.739 177.300 -0.141 0.000 1.167 375 P CA 2.540 65.574 63.100 -0.111 0.000 0.770 375 P CB -0.306 31.355 31.700 -0.066 0.000 0.837 376 T N -4.170 110.242 114.554 -0.238 0.000 3.144 376 T HA 0.145 4.499 4.350 0.006 0.000 0.249 376 T C 0.537 175.028 174.700 -0.349 0.000 1.089 376 T CA -0.317 61.558 62.100 -0.376 0.000 0.989 376 T CB -0.634 67.885 68.868 -0.582 0.000 0.992 376 T HN 0.076 nan 8.240 nan 0.000 0.540 377 E N 2.156 122.202 120.200 -0.256 0.000 2.465 377 E HA 0.040 4.394 4.350 0.006 0.000 0.260 377 E C 0.246 176.715 176.600 -0.219 0.000 0.980 377 E CA 0.069 56.324 56.400 -0.241 0.000 0.927 377 E CB 0.249 29.871 29.700 -0.130 0.000 0.934 377 E HN 0.295 nan 8.360 nan 0.000 0.459 378 E N 1.596 121.600 120.200 -0.327 0.000 3.916 378 E HA -0.309 4.045 4.350 0.006 0.000 0.331 378 E C 0.819 177.268 176.600 -0.251 0.000 0.729 378 E CA 1.385 57.664 56.400 -0.200 0.000 1.222 378 E CB -0.837 28.916 29.700 0.088 0.000 1.633 378 E HN 0.607 nan 8.360 nan 0.000 0.437 379 R N 0.255 120.561 120.500 -0.324 0.000 2.225 379 R HA 0.205 4.549 4.340 0.006 0.000 0.194 379 R C 1.233 177.357 176.300 -0.293 0.000 0.957 379 R CA 1.090 57.051 56.100 -0.232 0.000 1.042 379 R CB 0.935 31.111 30.300 -0.205 0.000 1.004 379 R HN 0.154 nan 8.270 nan 0.000 0.509 380 V N -2.062 117.581 119.914 -0.451 0.000 3.160 380 V HA 0.549 4.672 4.120 0.006 0.000 0.310 380 V C -0.873 174.989 176.094 -0.387 0.000 1.181 380 V CA -1.265 60.801 62.300 -0.390 0.000 1.047 380 V CB 2.162 33.689 31.823 -0.493 0.000 1.068 380 V HN -0.096 nan 8.190 nan 0.000 0.441 381 L N 1.628 122.710 121.223 -0.236 0.000 2.325 381 L HA 0.712 5.056 4.340 0.006 0.000 0.278 381 L C 0.066 176.855 176.870 -0.134 0.000 1.023 381 L CA -0.680 54.063 54.840 -0.162 0.000 0.811 381 L CB 1.870 43.883 42.059 -0.078 0.000 1.249 381 L HN 0.658 nan 8.230 nan 0.000 0.431 382 R N 3.363 123.807 120.500 -0.094 0.000 2.534 382 R HA 0.673 5.016 4.340 0.006 0.000 0.301 382 R C -1.205 175.097 176.300 0.003 0.000 0.961 382 R CA -0.612 55.461 56.100 -0.045 0.000 0.871 382 R CB 2.208 32.479 30.300 -0.049 0.000 1.170 382 R HN 0.512 nan 8.270 nan 0.000 0.446 383 I N 1.674 122.261 120.570 0.029 0.000 2.410 383 I HA 0.348 4.522 4.170 0.006 0.000 0.286 383 I C 0.364 176.525 176.117 0.075 0.000 1.009 383 I CA -0.713 60.616 61.300 0.048 0.000 1.111 383 I CB 2.205 40.233 38.000 0.046 0.000 1.262 383 I HN 0.643 nan 8.210 nan 0.000 0.443 384 G N 6.827 115.671 108.800 0.074 0.000 2.356 384 G HA2 0.724 4.687 3.960 0.006 0.000 0.322 384 G HA3 0.724 4.687 3.960 0.006 0.000 0.322 384 G C -0.783 174.170 174.900 0.089 0.000 1.125 384 G CA -0.452 44.700 45.100 0.087 0.000 0.885 384 G HN 0.498 nan 8.290 nan 0.000 0.467 385 L N 2.882 124.169 121.223 0.107 0.000 2.417 385 L HA 0.373 4.717 4.340 0.006 0.000 0.259 385 L C -0.624 176.350 176.870 0.173 0.000 1.023 385 L CA -0.300 54.601 54.840 0.101 0.000 0.901 385 L CB 1.128 43.234 42.059 0.079 0.000 1.227 385 L HN 0.240 nan 8.230 nan 0.000 0.454 386 L N 3.050 124.369 121.223 0.160 0.000 2.337 386 L HA 0.611 4.955 4.340 0.006 0.000 0.269 386 L C 1.124 178.137 176.870 0.239 0.000 1.018 386 L CA -0.285 54.688 54.840 0.222 0.000 0.876 386 L CB 1.235 43.383 42.059 0.148 0.000 1.236 386 L HN 0.771 nan 8.230 nan 0.000 0.436 387 G N 1.911 110.949 108.800 0.397 0.000 2.620 387 G HA2 -0.482 3.482 3.960 0.006 0.000 0.315 387 G HA3 -0.482 3.482 3.960 0.006 0.000 0.315 387 G C 0.652 175.629 174.900 0.129 0.000 1.179 387 G CA 1.127 46.394 45.100 0.278 0.000 0.971 387 G HN 0.581 nan 8.290 nan 0.000 0.544 388 Y N 2.746 123.073 120.300 0.045 0.000 2.139 388 Y HA -0.150 4.404 4.550 0.007 0.000 0.282 388 Y C 2.797 178.698 175.900 0.001 0.000 1.179 388 Y CA 2.869 60.980 58.100 0.018 0.000 1.161 388 Y CB -0.401 38.077 38.460 0.031 0.000 0.970 388 Y HN 0.406 nan 8.280 nan 0.000 0.511 389 N N 0.260 118.973 118.700 0.020 0.000 2.515 389 N HA 0.049 4.793 4.740 0.006 0.000 0.185 389 N C 0.258 175.716 175.510 -0.086 0.000 1.109 389 N CA 0.869 53.883 53.050 -0.059 0.000 0.903 389 N CB -0.370 38.146 38.487 0.048 0.000 0.969 389 N HN 0.311 nan 8.380 nan 0.000 0.450 390 A N 1.018 123.767 122.820 -0.119 0.000 3.026 390 A HA 0.288 4.611 4.320 0.006 0.000 0.272 390 A C 0.474 177.958 177.584 -0.168 0.000 1.782 390 A CA -0.263 51.674 52.037 -0.167 0.000 1.451 390 A CB -0.954 17.805 19.000 -0.401 0.000 1.081 390 A HN 0.206 nan 8.150 nan 0.000 0.611 391 T N -3.033 111.451 114.554 -0.117 0.000 2.906 391 T HA 0.491 4.844 4.350 0.006 0.000 0.295 391 T C 1.067 175.737 174.700 -0.050 0.000 1.075 391 T CA 0.158 62.193 62.100 -0.108 0.000 1.005 391 T CB 1.254 70.036 68.868 -0.143 0.000 1.136 391 T HN 0.519 nan 8.240 nan 0.000 0.498 392 T N -1.536 112.981 114.554 -0.062 0.000 2.951 392 T HA -0.040 4.313 4.350 0.006 0.000 0.268 392 T C 1.495 176.213 174.700 0.031 0.000 1.073 392 T CA 1.184 63.262 62.100 -0.037 0.000 1.134 392 T CB -0.456 68.268 68.868 -0.240 0.000 0.884 392 T HN 0.793 nan 8.240 nan 0.000 0.479 393 E N 1.461 121.654 120.200 -0.011 0.000 2.051 393 E HA -0.201 4.152 4.350 0.006 0.000 0.192 393 E C 1.978 178.582 176.600 0.006 0.000 0.991 393 E CA 1.160 57.562 56.400 0.003 0.000 0.799 393 E CB -0.127 29.562 29.700 -0.018 0.000 0.748 393 E HN 0.392 nan 8.360 nan 0.000 0.449 394 N N 0.337 119.030 118.700 -0.011 0.000 2.120 394 N HA -0.144 4.599 4.740 0.006 0.000 0.188 394 N C 1.925 177.434 175.510 -0.001 0.000 1.024 394 N CA 1.128 54.172 53.050 -0.010 0.000 0.852 394 N CB -0.416 38.057 38.487 -0.024 0.000 1.003 394 N HN 0.064 nan 8.380 nan 0.000 0.424 395 V N 1.977 121.915 119.914 0.040 0.000 2.287 395 V HA -0.219 3.905 4.120 0.006 0.000 0.248 395 V C 1.664 177.719 176.094 -0.065 0.000 1.053 395 V CA 1.748 64.080 62.300 0.054 0.000 1.027 395 V CB -0.503 31.453 31.823 0.221 0.000 0.646 395 V HN 0.211 nan 8.190 nan 0.000 0.447 396 D N -0.307 120.095 120.400 0.002 0.000 2.149 396 D HA -0.154 4.489 4.640 0.006 0.000 0.198 396 D C 2.390 178.591 176.300 -0.165 0.000 0.990 396 D CA 1.202 55.139 54.000 -0.104 0.000 0.839 396 D CB -0.271 40.570 40.800 0.068 0.000 0.948 396 D HN 0.407 nan 8.370 nan 0.000 0.460 397 R N 0.263 120.707 120.500 -0.094 0.000 2.073 397 R HA -0.057 4.287 4.340 0.006 0.000 0.234 397 R C 2.379 178.563 176.300 -0.194 0.000 1.134 397 R CA 0.632 56.670 56.100 -0.102 0.000 0.952 397 R CB -0.606 29.678 30.300 -0.027 0.000 0.850 397 R HN 0.065 nan 8.270 nan 0.000 0.433 398 V N 0.889 120.707 119.914 -0.161 0.000 2.453 398 V HA -0.158 3.966 4.120 0.006 0.000 0.247 398 V C 2.192 178.135 176.094 -0.252 0.000 1.048 398 V CA 1.839 64.035 62.300 -0.173 0.000 1.049 398 V CB -0.256 31.515 31.823 -0.087 0.000 0.672 398 V HN 0.410 nan 8.190 nan 0.000 0.457 399 A N -0.564 122.065 122.820 -0.317 0.000 1.883 399 A HA -0.293 4.031 4.320 0.006 0.000 0.217 399 A C 2.254 179.625 177.584 -0.355 0.000 1.186 399 A CA 2.153 53.948 52.037 -0.402 0.000 0.624 399 A CB -0.675 17.812 19.000 -0.855 0.000 0.822 399 A HN 0.701 nan 8.150 nan 0.000 0.444 400 E N -0.156 119.822 120.200 -0.369 0.000 2.077 400 E HA -0.130 4.223 4.350 0.006 0.000 0.193 400 E C 2.171 178.441 176.600 -0.550 0.000 0.989 400 E CA 1.042 57.230 56.400 -0.352 0.000 0.800 400 E CB -0.269 29.262 29.700 -0.282 0.000 0.746 400 E HN 0.520 nan 8.360 nan 0.000 0.452 401 A N 1.154 123.474 122.820 -0.833 0.000 1.908 401 A HA -0.167 4.157 4.320 0.006 0.000 0.218 401 A C 2.229 179.593 177.584 -0.366 0.000 1.181 401 A CA 1.240 52.646 52.037 -1.051 0.000 0.627 401 A CB -0.674 17.836 19.000 -0.817 0.000 0.818 401 A HN 0.317 nan 8.150 nan 0.000 0.445 402 L N -1.231 119.824 121.223 -0.280 0.000 2.056 402 L HA -0.165 4.178 4.340 0.006 0.000 0.207 402 L C 2.887 179.626 176.870 -0.219 0.000 1.078 402 L CA 1.320 56.040 54.840 -0.200 0.000 0.749 402 L CB -0.426 41.525 42.059 -0.181 0.000 0.901 402 L HN 0.350 nan 8.230 nan 0.000 0.433 403 R N -0.214 120.153 120.500 -0.221 0.000 2.081 403 R HA -0.220 4.123 4.340 0.006 0.000 0.235 403 R C 2.193 178.356 176.300 -0.228 0.000 1.131 403 R CA 1.656 57.641 56.100 -0.192 0.000 0.960 403 R CB -0.256 29.954 30.300 -0.149 0.000 0.856 403 R HN 0.402 nan 8.270 nan 0.000 0.436 404 E N 0.374 120.437 120.200 -0.228 0.000 2.107 404 E HA -0.129 4.225 4.350 0.006 0.000 0.191 404 E C 1.931 178.203 176.600 -0.548 0.000 0.982 404 E CA 0.898 57.115 56.400 -0.305 0.000 0.809 404 E CB 0.027 29.757 29.700 0.050 0.000 0.756 404 E HN 0.352 nan 8.360 nan 0.000 0.459 405 A N 0.962 123.528 122.820 -0.423 0.000 1.908 405 A HA -0.172 4.152 4.320 0.006 0.000 0.218 405 A C 2.141 179.493 177.584 -0.387 0.000 1.181 405 A CA 1.165 52.864 52.037 -0.563 0.000 0.627 405 A CB -0.682 18.208 19.000 -0.184 0.000 0.818 405 A HN 0.301 nan 8.150 nan 0.000 0.445 406 L N -0.812 120.218 121.223 -0.322 0.000 2.201 406 L HA -0.193 4.150 4.340 0.006 0.000 0.212 406 L C 2.811 179.667 176.870 -0.023 0.000 1.105 406 L CA 0.920 55.616 54.840 -0.241 0.000 0.775 406 L CB -0.466 41.434 42.059 -0.265 0.000 0.913 406 L HN 0.416 nan 8.230 nan 0.000 0.440 407 Q N -0.597 119.089 119.800 -0.190 0.000 2.096 407 Q HA -0.111 4.232 4.340 0.006 0.000 0.197 407 Q C 1.792 177.789 176.000 -0.005 0.000 0.964 407 Q CA 1.552 57.264 55.803 -0.150 0.000 0.838 407 Q CB -0.036 28.482 28.738 -0.366 0.000 0.906 407 Q HN 0.691 nan 8.270 nan 0.000 0.444 408 H N -2.001 116.952 119.070 -0.194 0.000 2.654 408 H HA 0.191 4.751 4.556 0.006 0.000 0.264 408 H C 0.469 175.705 175.328 -0.154 0.000 0.954 408 H CA -0.814 55.112 56.048 -0.202 0.000 1.199 408 H CB 0.770 30.361 29.762 -0.285 0.000 1.446 408 H HN 0.058 nan 8.280 nan 0.000 0.516 409 C N 3.424 122.707 119.300 -0.027 0.000 2.605 409 C HA 0.165 4.629 4.460 0.006 0.000 0.404 409 C C -1.743 173.296 174.990 0.082 0.000 1.284 409 C CA -1.470 57.598 59.018 0.083 0.000 2.199 409 C CB 0.706 28.545 27.740 0.166 0.000 2.647 409 C HN 0.281 nan 8.230 nan 0.000 0.604 410 P HA 0.257 nan 4.420 nan 0.000 0.271 410 P C -0.773 176.398 177.300 -0.216 0.000 1.216 410 P CA -0.009 63.053 63.100 -0.062 0.000 0.771 410 P CB 0.408 32.089 31.700 -0.032 0.000 0.864 411 K N 2.442 122.656 120.400 -0.309 0.000 2.371 411 K HA 0.357 4.681 4.320 0.006 0.000 0.251 411 K C -0.356 176.085 176.600 -0.265 0.000 0.934 411 K CA -0.704 55.282 56.287 -0.503 0.000 0.798 411 K CB 1.571 33.632 32.500 -0.732 0.000 1.204 411 K HN 0.332 nan 8.250 nan 0.000 0.427 412 N N 0.000 118.568 118.700 -0.220 0.000 1.763 412 N HA 0.000 4.744 4.740 0.006 0.000 0.220 412 N CA 0.000 52.977 53.050 -0.122 0.000 0.885 412 N CB 0.000 38.439 38.487 -0.080 0.000 1.341 412 N HN 0.000 nan 8.380 nan 0.000 0.667