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 1r4q_1_A DATA FIRST_RESID 1 DATA SEQUENCE KEFTLDFSTA KTYVDSLNVI RSAIGTPLQT ISSGGTSLLM IDSGTGDNLF DATA SEQUENCE AVDVRGIDPE EGRFNNLRLI VERNNLYVTG FVNRTNNVFY RFADFSHVTF DATA SEQUENCE PGTTAVTLSG DSSYTTLQRV AGISRTGMQI NRHSLTTSYL DLMSHSGTSL DATA SEQUENCE TQSVARAMLR FVTVTAEALR FRQIQRGFRT TLDDLSGRSY VMTAEDVDLT DATA SEQUENCE LNWGRLSSVL PDYHGQDSVR VGRISFGSIN AILGSVALIL NcHXXXXXXX DATA SEQUENCE XXXXXXFPSM cPADGRVRGI THNKILWDSS TLGAILMRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.572 176.600 -0.047 0.000 0.988 1 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 1 K CB 0.000 32.538 32.500 0.063 0.000 1.064 2 E N 0.467 120.458 120.200 -0.347 0.000 2.302 2 E HA 0.393 4.743 4.350 -0.001 0.000 0.263 2 E C -1.576 174.821 176.600 -0.338 0.000 0.897 2 E CA -0.463 55.835 56.400 -0.171 0.000 0.809 2 E CB 1.118 30.773 29.700 -0.075 0.000 1.270 2 E HN -0.086 nan 8.360 nan 0.000 0.410 3 F N 0.473 120.466 119.950 0.071 0.000 2.579 3 F HA 0.531 5.058 4.527 -0.001 0.000 0.324 3 F C 0.476 176.303 175.800 0.045 0.000 1.058 3 F CA -0.668 57.349 58.000 0.029 0.000 0.944 3 F CB 2.360 41.362 39.000 0.003 0.000 1.245 3 F HN 0.107 nan 8.300 nan 0.000 0.477 4 T N 2.454 117.162 114.554 0.257 0.000 2.855 4 T HA 0.593 4.942 4.350 -0.001 0.000 0.281 4 T C -1.510 173.243 174.700 0.088 0.000 1.007 4 T CA -0.399 61.791 62.100 0.149 0.000 1.009 4 T CB 1.180 70.111 68.868 0.106 0.000 0.983 4 T HN 0.386 nan 8.240 nan 0.000 0.455 5 L N 3.929 125.197 121.223 0.076 0.000 2.401 5 L HA 0.433 4.773 4.340 -0.001 0.000 0.263 5 L C -0.845 175.996 176.870 -0.050 0.000 1.004 5 L CA -0.575 54.245 54.840 -0.033 0.000 0.881 5 L CB 1.157 43.215 42.059 -0.001 0.000 1.219 5 L HN 0.466 nan 8.230 nan 0.000 0.441 6 D N 3.228 123.591 120.400 -0.062 0.000 2.339 6 D HA 0.123 4.762 4.640 -0.001 0.000 0.241 6 D C 0.274 176.573 176.300 -0.002 0.000 1.183 6 D CA 0.099 54.113 54.000 0.024 0.000 0.859 6 D CB 0.547 41.370 40.800 0.037 0.000 1.067 6 D HN 0.353 nan 8.370 nan 0.000 0.484 7 F N 1.762 121.831 119.950 0.199 0.000 2.664 7 F HA 0.076 4.603 4.527 -0.001 0.000 0.301 7 F C 2.249 178.112 175.800 0.104 0.000 1.126 7 F CA -0.189 57.917 58.000 0.177 0.000 1.373 7 F CB 0.163 39.250 39.000 0.146 0.000 1.042 7 F HN 0.268 nan 8.300 nan 0.000 0.535 8 S N -0.510 115.318 115.700 0.214 0.000 2.351 8 S HA -0.114 4.355 4.470 -0.001 0.000 0.220 8 S C 1.121 175.783 174.600 0.104 0.000 1.035 8 S CA 1.774 60.058 58.200 0.140 0.000 1.031 8 S CB -0.356 62.905 63.200 0.101 0.000 0.928 8 S HN 0.483 nan 8.310 nan 0.000 0.433 9 T N -2.635 111.976 114.554 0.094 0.000 2.896 9 T HA 0.752 5.101 4.350 -0.001 0.000 0.297 9 T C 0.764 175.514 174.700 0.082 0.000 1.108 9 T CA -0.298 61.840 62.100 0.063 0.000 1.004 9 T CB 1.692 70.584 68.868 0.041 0.000 1.159 9 T HN 0.033 nan 8.240 nan 0.000 0.499 10 A N 0.795 123.645 122.820 0.049 0.000 2.042 10 A HA -0.120 4.200 4.320 -0.001 0.000 0.222 10 A C 2.201 179.840 177.584 0.092 0.000 1.167 10 A CA 2.132 54.216 52.037 0.077 0.000 0.649 10 A CB -0.856 18.154 19.000 0.018 0.000 0.809 10 A HN 0.909 nan 8.150 nan 0.000 0.457 11 K N -0.541 119.890 120.400 0.051 0.000 2.031 11 K HA -0.130 4.189 4.320 -0.001 0.000 0.205 11 K C 2.234 178.845 176.600 0.018 0.000 1.049 11 K CA 1.855 58.157 56.287 0.026 0.000 0.939 11 K CB -0.371 32.137 32.500 0.013 0.000 0.717 11 K HN 0.617 nan 8.250 nan 0.000 0.438 12 T N -1.254 113.321 114.554 0.035 0.000 2.833 12 T HA -0.209 4.141 4.350 -0.001 0.000 0.269 12 T C 1.922 176.625 174.700 0.004 0.000 1.054 12 T CA 1.127 63.240 62.100 0.021 0.000 1.135 12 T CB -0.574 68.320 68.868 0.044 0.000 0.869 12 T HN 0.345 nan 8.240 nan 0.000 0.466 13 Y N 1.925 122.178 120.300 -0.077 0.000 2.133 13 Y HA 0.056 4.606 4.550 -0.001 0.000 0.287 13 Y C 2.448 178.283 175.900 -0.108 0.000 1.134 13 Y CA 0.761 58.777 58.100 -0.141 0.000 1.133 13 Y CB -0.703 37.714 38.460 -0.072 0.000 0.987 13 Y HN 0.059 nan 8.280 nan 0.000 0.502 14 V N 0.855 120.638 119.914 -0.219 0.000 2.343 14 V HA -0.280 3.839 4.120 -0.001 0.000 0.247 14 V C 2.028 177.981 176.094 -0.236 0.000 1.051 14 V CA 2.278 64.406 62.300 -0.286 0.000 1.036 14 V CB -0.643 31.121 31.823 -0.097 0.000 0.654 14 V HN 0.419 nan 8.190 nan 0.000 0.451 15 D N -0.335 119.977 120.400 -0.147 0.000 2.178 15 D HA -0.112 4.528 4.640 -0.001 0.000 0.201 15 D C 2.433 178.646 176.300 -0.146 0.000 0.980 15 D CA 1.455 55.385 54.000 -0.117 0.000 0.842 15 D CB -0.082 40.678 40.800 -0.066 0.000 0.948 15 D HN 0.373 nan 8.370 nan 0.000 0.472 16 S N 0.402 115.991 115.700 -0.184 0.000 2.348 16 S HA -0.083 4.387 4.470 -0.001 0.000 0.221 16 S C 2.228 176.679 174.600 -0.248 0.000 1.033 16 S CA 0.552 58.640 58.200 -0.187 0.000 1.010 16 S CB -0.273 62.806 63.200 -0.202 0.000 0.891 16 S HN 0.242 nan 8.310 nan 0.000 0.442 17 L N 1.796 122.802 121.223 -0.360 0.000 2.043 17 L HA -0.193 4.146 4.340 -0.001 0.000 0.212 17 L C 2.225 178.936 176.870 -0.265 0.000 1.075 17 L CA 1.024 55.659 54.840 -0.342 0.000 0.752 17 L CB -0.728 41.079 42.059 -0.421 0.000 0.891 17 L HN 0.284 nan 8.230 nan 0.000 0.432 18 N N -0.365 118.202 118.700 -0.222 0.000 2.166 18 N HA -0.131 4.608 4.740 -0.001 0.000 0.186 18 N C 1.889 177.299 175.510 -0.166 0.000 1.019 18 N CA 1.077 54.025 53.050 -0.170 0.000 0.856 18 N CB -0.345 38.065 38.487 -0.129 0.000 0.993 18 N HN 0.113 nan 8.380 nan 0.000 0.426 19 V N 2.008 121.825 119.914 -0.161 0.000 2.287 19 V HA -0.205 3.915 4.120 -0.001 0.000 0.248 19 V C 2.230 178.177 176.094 -0.244 0.000 1.053 19 V CA 1.293 63.513 62.300 -0.134 0.000 1.027 19 V CB -0.416 31.371 31.823 -0.061 0.000 0.646 19 V HN 0.247 nan 8.190 nan 0.000 0.447 20 I N -0.492 119.811 120.570 -0.446 0.000 2.286 20 I HA -0.253 3.917 4.170 -0.001 0.000 0.248 20 I C 2.691 178.515 176.117 -0.489 0.000 1.115 20 I CA 1.575 62.391 61.300 -0.807 0.000 1.392 20 I CB -0.535 36.978 38.000 -0.811 0.000 1.065 20 I HN 0.230 nan 8.210 nan 0.000 0.418 21 R N 0.548 120.865 120.500 -0.304 0.000 2.092 21 R HA -0.075 4.265 4.340 -0.001 0.000 0.231 21 R C 2.470 178.679 176.300 -0.152 0.000 1.119 21 R CA 1.569 57.549 56.100 -0.200 0.000 0.970 21 R CB -0.279 29.927 30.300 -0.156 0.000 0.864 21 R HN 0.287 nan 8.270 nan 0.000 0.440 22 S N 0.672 116.287 115.700 -0.140 0.000 2.406 22 S HA -0.040 4.429 4.470 -0.001 0.000 0.228 22 S C 1.987 176.542 174.600 -0.074 0.000 1.020 22 S CA 0.970 59.117 58.200 -0.088 0.000 0.965 22 S CB 0.091 63.249 63.200 -0.069 0.000 0.798 22 S HN 0.434 nan 8.310 nan 0.000 0.488 23 A N 1.652 124.409 122.820 -0.106 0.000 2.014 23 A HA 0.156 4.475 4.320 -0.001 0.000 0.218 23 A C 1.951 179.497 177.584 -0.065 0.000 1.163 23 A CA 0.982 52.992 52.037 -0.044 0.000 0.652 23 A CB -0.522 18.509 19.000 0.052 0.000 0.808 23 A HN 0.672 nan 8.150 nan 0.000 0.449 24 I N -5.184 115.309 120.570 -0.128 0.000 4.154 24 I HA 0.511 4.681 4.170 -0.001 0.000 0.334 24 I C 0.628 176.723 176.117 -0.037 0.000 1.371 24 I CA 0.120 61.371 61.300 -0.083 0.000 1.110 24 I CB 0.574 38.501 38.000 -0.121 0.000 1.085 24 I HN 0.097 nan 8.210 nan 0.000 0.398 25 G N 1.168 109.940 108.800 -0.045 0.000 2.612 25 G HA2 0.616 4.575 3.960 -0.001 0.000 0.298 25 G HA3 0.616 4.575 3.960 -0.001 0.000 0.298 25 G C -0.966 173.921 174.900 -0.022 0.000 1.336 25 G CA -0.398 44.689 45.100 -0.023 0.000 0.953 25 G HN 0.167 nan 8.290 nan 0.000 0.482 26 T N 0.124 114.672 114.554 -0.011 0.000 2.856 26 T HA 0.734 5.084 4.350 -0.001 0.000 0.283 26 T C -2.705 171.990 174.700 -0.009 0.000 1.008 26 T CA -1.907 60.187 62.100 -0.010 0.000 0.997 26 T CB 2.488 71.355 68.868 -0.003 0.000 0.992 26 T HN 0.450 nan 8.240 nan 0.000 0.454 27 P HA 0.149 nan 4.420 nan 0.000 0.268 27 P C -0.664 176.636 177.300 -0.000 0.000 1.204 27 P CA -0.364 62.730 63.100 -0.010 0.000 0.768 27 P CB 0.733 32.426 31.700 -0.012 0.000 0.842 28 L N 4.134 125.358 121.223 0.001 0.000 2.282 28 L HA 0.153 4.492 4.340 -0.001 0.000 0.287 28 L C 1.677 178.560 176.870 0.021 0.000 1.075 28 L CA -0.247 54.602 54.840 0.016 0.000 0.839 28 L CB 0.470 42.538 42.059 0.015 0.000 1.219 28 L HN 0.331 nan 8.230 nan 0.000 0.434 29 Q N 0.548 120.364 119.800 0.027 0.000 2.439 29 Q HA -0.137 4.203 4.340 -0.001 0.000 0.211 29 Q C 1.749 177.780 176.000 0.052 0.000 0.978 29 Q CA 1.209 57.030 55.803 0.030 0.000 0.897 29 Q CB -0.059 28.695 28.738 0.026 0.000 0.956 29 Q HN 0.671 nan 8.270 nan 0.000 0.483 30 T N 0.102 114.701 114.554 0.076 0.000 2.821 30 T HA -0.040 4.309 4.350 -0.001 0.000 0.267 30 T C 0.333 175.127 174.700 0.157 0.000 1.046 30 T CA 0.825 63.004 62.100 0.132 0.000 1.139 30 T CB 0.094 69.059 68.868 0.161 0.000 0.871 30 T HN 0.075 nan 8.240 nan 0.000 0.454 31 I N 1.369 121.985 120.570 0.076 0.000 2.442 31 I HA 0.416 4.586 4.170 -0.001 0.000 0.279 31 I C -0.194 175.905 176.117 -0.030 0.000 1.081 31 I CA 0.021 61.318 61.300 -0.005 0.000 1.197 31 I CB 1.126 39.056 38.000 -0.117 0.000 1.394 31 I HN -0.082 nan 8.210 nan 0.000 0.488 32 S N 3.030 118.728 115.700 -0.004 0.000 2.536 32 S HA 0.845 5.314 4.470 -0.001 0.000 0.271 32 S C -1.145 173.449 174.600 -0.010 0.000 1.134 32 S CA -0.465 57.727 58.200 -0.014 0.000 0.897 32 S CB 1.498 64.698 63.200 0.000 0.000 1.094 32 S HN 0.404 nan 8.310 nan 0.000 0.473 33 S N 2.098 117.784 115.700 -0.022 0.000 2.583 33 S HA 0.530 5.000 4.470 -0.001 0.000 0.294 33 S C 0.185 174.772 174.600 -0.021 0.000 1.121 33 S CA 0.537 58.727 58.200 -0.017 0.000 0.910 33 S CB 0.512 63.700 63.200 -0.019 0.000 1.102 33 S HN 2.297 nan 8.310 nan 0.000 0.451 34 G N 2.432 111.223 108.800 -0.015 0.000 2.143 34 G HA2 0.105 4.064 3.960 -0.001 0.000 0.248 34 G HA3 0.105 4.064 3.960 -0.001 0.000 0.248 34 G C 1.465 176.354 174.900 -0.018 0.000 0.991 34 G CA 0.964 46.055 45.100 -0.016 0.000 0.689 34 G HN 2.384 nan 8.290 nan 0.000 0.522 35 G N -2.253 106.537 108.800 -0.017 0.000 2.147 35 G HA2 0.032 3.991 3.960 -0.001 0.000 0.244 35 G HA3 0.032 3.991 3.960 -0.001 0.000 0.244 35 G C 0.181 175.066 174.900 -0.025 0.000 1.005 35 G CA 0.939 46.028 45.100 -0.018 0.000 0.713 35 G HN 1.653 nan 8.290 nan 0.000 0.515 36 T N 0.446 114.983 114.554 -0.029 0.000 2.848 36 T HA 0.667 5.017 4.350 -0.001 0.000 0.285 36 T C -0.222 174.454 174.700 -0.040 0.000 0.995 36 T CA 0.040 62.117 62.100 -0.038 0.000 0.970 36 T CB 1.827 70.669 68.868 -0.044 0.000 0.976 36 T HN 0.238 nan 8.240 nan 0.000 0.441 37 S N 2.031 117.706 115.700 -0.041 0.000 2.536 37 S HA 0.618 5.088 4.470 -0.001 0.000 0.298 37 S C -0.776 173.795 174.600 -0.049 0.000 1.083 37 S CA -0.699 57.477 58.200 -0.040 0.000 0.995 37 S CB 1.363 64.546 63.200 -0.027 0.000 1.058 37 S HN 0.627 nan 8.310 nan 0.000 0.488 38 L N 3.784 124.974 121.223 -0.054 0.000 2.410 38 L HA 0.439 4.779 4.340 -0.001 0.000 0.273 38 L C -1.111 175.738 176.870 -0.034 0.000 1.152 38 L CA 0.399 55.205 54.840 -0.056 0.000 0.855 38 L CB -0.163 41.853 42.059 -0.071 0.000 1.129 38 L HN 0.535 nan 8.230 nan 0.000 0.463 39 L N 5.835 127.040 121.223 -0.030 0.000 2.344 39 L HA 0.545 4.885 4.340 -0.001 0.000 0.272 39 L C -0.090 176.777 176.870 -0.005 0.000 1.035 39 L CA -0.465 54.363 54.840 -0.021 0.000 0.807 39 L CB 1.568 43.608 42.059 -0.032 0.000 1.237 39 L HN 0.690 nan 8.230 nan 0.000 0.442 40 M N 3.046 122.645 119.600 -0.001 0.000 2.253 40 M HA 0.464 4.943 4.480 -0.001 0.000 0.314 40 M C -0.748 175.560 176.300 0.012 0.000 1.019 40 M CA -0.617 54.685 55.300 0.004 0.000 0.932 40 M CB 1.562 34.162 32.600 0.000 0.000 1.606 40 M HN 0.460 nan 8.290 nan 0.000 0.430 41 I N 4.034 124.620 120.570 0.027 0.000 2.752 41 I HA -0.099 4.071 4.170 -0.001 0.000 0.286 41 I C 0.120 176.257 176.117 0.033 0.000 1.180 41 I CA 0.378 61.702 61.300 0.040 0.000 1.404 41 I CB -0.006 38.038 38.000 0.073 0.000 1.389 41 I HN 0.673 nan 8.210 nan 0.000 0.549 42 D N 5.289 125.706 120.400 0.029 0.000 2.385 42 D HA -0.050 4.590 4.640 -0.001 0.000 0.260 42 D C 0.884 177.211 176.300 0.044 0.000 1.326 42 D CA 0.472 54.490 54.000 0.030 0.000 1.023 42 D CB 0.497 41.309 40.800 0.020 0.000 1.083 42 D HN 0.425 nan 8.370 nan 0.000 0.517 43 S N 1.871 117.603 115.700 0.053 0.000 2.577 43 S HA 0.191 4.661 4.470 -0.001 0.000 0.219 43 S C 1.796 176.437 174.600 0.068 0.000 0.962 43 S CA 0.198 58.440 58.200 0.070 0.000 0.921 43 S CB 0.097 63.346 63.200 0.082 0.000 0.789 43 S HN 0.536 nan 8.310 nan 0.000 0.497 44 G N 0.639 109.465 108.800 0.043 0.000 2.394 44 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.215 44 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.215 44 G C 0.854 175.770 174.900 0.027 0.000 1.165 44 G CA 1.017 46.129 45.100 0.021 0.000 0.784 44 G HN 0.531 nan 8.290 nan 0.000 0.535 45 T N 0.995 115.569 114.554 0.033 0.000 3.477 45 T HA 0.497 4.847 4.350 -0.001 0.000 0.347 45 T C 0.808 175.539 174.700 0.052 0.000 1.567 45 T CA 0.733 62.855 62.100 0.036 0.000 1.169 45 T CB -1.076 67.809 68.868 0.027 0.000 1.196 45 T HN 1.090 nan 8.240 nan 0.000 0.768 46 G N 3.718 112.555 108.800 0.061 0.000 3.016 46 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.518 46 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.518 46 G C -0.561 174.393 174.900 0.091 0.000 1.586 46 G CA -0.351 44.797 45.100 0.079 0.000 1.051 46 G HN 0.715 nan 8.290 nan 0.000 0.572 47 D N 0.029 120.495 120.400 0.111 0.000 2.193 47 D HA 0.614 5.253 4.640 -0.001 0.000 0.249 47 D C 0.533 176.898 176.300 0.108 0.000 1.034 47 D CA 0.003 54.066 54.000 0.106 0.000 0.902 47 D CB 0.912 41.793 40.800 0.134 0.000 1.182 47 D HN 0.910 nan 8.370 nan 0.000 0.436 48 N N 0.902 119.658 118.700 0.093 0.000 3.039 48 N HA 0.500 5.240 4.740 -0.001 0.000 0.257 48 N C -1.678 173.898 175.510 0.110 0.000 1.497 48 N CA -0.804 52.318 53.050 0.120 0.000 0.861 48 N CB 0.844 39.415 38.487 0.139 0.000 1.479 48 N HN 0.212 nan 8.380 nan 0.000 0.547 49 L N -0.479 120.839 121.223 0.158 0.000 2.333 49 L HA 0.755 5.095 4.340 -0.001 0.000 0.269 49 L C -1.107 175.949 176.870 0.311 0.000 1.010 49 L CA -1.080 53.831 54.840 0.118 0.000 0.818 49 L CB 1.194 43.338 42.059 0.143 0.000 1.306 49 L HN 0.781 nan 8.230 nan 0.000 0.430 50 F N -0.268 119.747 119.950 0.108 0.000 2.613 50 F HA 0.895 5.422 4.527 -0.001 0.000 0.310 50 F C -0.580 175.185 175.800 -0.059 0.000 1.085 50 F CA -1.113 56.963 58.000 0.127 0.000 0.945 50 F CB 1.389 40.515 39.000 0.209 0.000 1.298 50 F HN 0.426 nan 8.300 nan 0.000 0.455 51 A N 1.732 124.633 122.820 0.134 0.000 2.306 51 A HA 0.764 5.083 4.320 -0.001 0.000 0.314 51 A C -1.286 176.411 177.584 0.188 0.000 1.164 51 A CA -0.815 51.152 52.037 -0.116 0.000 0.822 51 A CB 1.310 20.174 19.000 -0.227 0.000 1.130 51 A HN 0.819 nan 8.150 nan 0.000 0.496 52 V N 3.435 123.411 119.914 0.102 0.000 2.407 52 V HA 0.250 4.370 4.120 -0.001 0.000 0.291 52 V C -0.989 175.178 176.094 0.122 0.000 1.018 52 V CA -0.734 61.688 62.300 0.203 0.000 0.842 52 V CB 1.595 33.538 31.823 0.202 0.000 0.996 52 V HN 0.911 nan 8.190 nan 0.000 0.426 53 D N 4.127 124.613 120.400 0.143 0.000 2.280 53 D HA 0.270 4.910 4.640 -0.001 0.000 0.243 53 D C -0.172 176.231 176.300 0.170 0.000 1.129 53 D CA -0.095 53.982 54.000 0.129 0.000 0.848 53 D CB 2.391 43.260 40.800 0.115 0.000 1.107 53 D HN 0.221 nan 8.370 nan 0.000 0.471 54 V N 3.749 123.778 119.914 0.191 0.000 2.455 54 V HA 0.231 4.350 4.120 -0.001 0.000 0.273 54 V C 0.573 176.833 176.094 0.276 0.000 1.045 54 V CA -0.007 62.471 62.300 0.297 0.000 0.976 54 V CB 0.601 32.584 31.823 0.266 0.000 0.993 54 V HN 0.375 nan 8.190 nan 0.000 0.475 55 R N 2.653 123.338 120.500 0.307 0.000 2.744 55 R HA 0.691 5.031 4.340 -0.001 0.000 0.279 55 R C 0.644 177.119 176.300 0.292 0.000 0.977 55 R CA 0.387 56.628 56.100 0.235 0.000 0.906 55 R CB 1.936 32.330 30.300 0.157 0.000 1.197 55 R HN 0.850 nan 8.270 nan 0.000 0.463 56 G N 2.113 111.046 108.800 0.222 0.000 2.157 56 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.239 56 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.239 56 G C 0.397 175.444 174.900 0.245 0.000 0.982 56 G CA 0.282 45.519 45.100 0.228 0.000 0.650 56 G HN 0.436 nan 8.290 nan 0.000 0.527 57 I N 1.366 122.061 120.570 0.207 0.000 2.179 57 I HA 0.084 4.253 4.170 -0.001 0.000 0.242 57 I C 1.370 177.563 176.117 0.126 0.000 1.088 57 I CA 1.616 62.970 61.300 0.091 0.000 1.357 57 I CB -0.130 37.823 38.000 -0.079 0.000 1.051 57 I HN 0.292 nan 8.210 nan 0.000 0.409 58 D N 1.360 121.912 120.400 0.252 0.000 2.485 58 D HA 0.154 4.793 4.640 -0.001 0.000 0.229 58 D C -1.629 174.753 176.300 0.136 0.000 1.101 58 D CA -2.448 51.702 54.000 0.250 0.000 0.906 58 D CB 1.083 42.133 40.800 0.416 0.000 1.019 58 D HN 0.027 nan 8.370 nan 0.000 0.516 59 P HA -0.118 nan 4.420 nan 0.000 0.219 59 P C 0.934 178.266 177.300 0.054 0.000 1.150 59 P CA 0.719 63.867 63.100 0.080 0.000 0.814 59 P CB 0.635 32.380 31.700 0.075 0.000 0.787 60 E N 0.999 121.230 120.200 0.051 0.000 2.013 60 E HA -0.195 4.154 4.350 -0.001 0.000 0.202 60 E C 1.916 178.526 176.600 0.016 0.000 1.018 60 E CA 1.583 58.003 56.400 0.033 0.000 0.834 60 E CB -0.364 29.358 29.700 0.037 0.000 0.770 60 E HN 0.595 nan 8.360 nan 0.000 0.459 61 E N -0.886 119.315 120.200 0.000 0.000 2.372 61 E HA 0.222 4.572 4.350 -0.001 0.000 0.201 61 E C 0.717 177.286 176.600 -0.052 0.000 0.938 61 E CA 0.534 56.916 56.400 -0.030 0.000 0.944 61 E CB 0.661 30.329 29.700 -0.053 0.000 0.937 61 E HN 0.224 nan 8.360 nan 0.000 0.495 62 G N 2.726 111.489 108.800 -0.060 0.000 2.470 62 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.286 62 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.286 62 G C 0.372 175.174 174.900 -0.164 0.000 1.115 62 G CA 0.480 45.539 45.100 -0.068 0.000 1.122 62 G HN 0.215 nan 8.290 nan 0.000 0.522 63 R N -0.162 120.106 120.500 -0.386 0.000 2.072 63 R HA 0.184 4.524 4.340 -0.001 0.000 0.214 63 R C 1.083 177.118 176.300 -0.442 0.000 1.168 63 R CA 0.694 56.490 56.100 -0.507 0.000 1.020 63 R CB -0.086 29.687 30.300 -0.878 0.000 0.914 63 R HN 0.388 nan 8.270 nan 0.000 0.449 64 F N 3.159 122.957 119.950 -0.253 0.000 2.461 64 F HA 0.013 4.539 4.527 -0.001 0.000 0.387 64 F C 0.402 175.965 175.800 -0.394 0.000 1.144 64 F CA 0.087 57.662 58.000 -0.707 0.000 1.365 64 F CB -0.830 37.477 39.000 -1.155 0.000 1.768 64 F HN -0.010 nan 8.300 nan 0.000 0.672 65 N N 0.502 119.235 118.700 0.054 0.000 2.275 65 N HA 0.035 4.774 4.740 -0.001 0.000 0.236 65 N C 0.448 176.095 175.510 0.228 0.000 1.154 65 N CA 0.058 53.193 53.050 0.141 0.000 0.866 65 N CB 0.000 38.537 38.487 0.083 0.000 1.093 65 N HN 0.279 nan 8.380 nan 0.000 0.515 66 N N 0.526 119.457 118.700 0.386 0.000 2.251 66 N HA 0.077 4.817 4.740 -0.001 0.000 0.217 66 N C -0.364 175.285 175.510 0.232 0.000 1.124 66 N CA -0.146 53.074 53.050 0.282 0.000 0.843 66 N CB 1.084 39.720 38.487 0.248 0.000 1.024 66 N HN 0.181 nan 8.380 nan 0.000 0.501 67 L N 1.126 122.530 121.223 0.301 0.000 2.289 67 L HA 0.416 4.756 4.340 -0.001 0.000 0.285 67 L C -0.035 176.886 176.870 0.086 0.000 1.049 67 L CA -0.400 54.514 54.840 0.122 0.000 0.804 67 L CB 0.918 43.024 42.059 0.078 0.000 1.195 67 L HN -0.013 nan 8.230 nan 0.000 0.428 68 R N 5.364 125.893 120.500 0.048 0.000 2.564 68 R HA 0.615 4.955 4.340 -0.001 0.000 0.284 68 R C -2.105 174.181 176.300 -0.022 0.000 1.031 68 R CA -0.654 55.454 56.100 0.013 0.000 0.904 68 R CB 1.168 31.467 30.300 -0.002 0.000 1.199 68 R HN 0.736 nan 8.270 nan 0.000 0.443 69 L N 5.096 126.289 121.223 -0.050 0.000 2.307 69 L HA 0.501 4.840 4.340 -0.001 0.000 0.284 69 L C -0.300 176.448 176.870 -0.203 0.000 1.023 69 L CA -1.230 53.575 54.840 -0.059 0.000 0.810 69 L CB 1.798 43.851 42.059 -0.010 0.000 1.231 69 L HN 0.514 nan 8.230 nan 0.000 0.423 70 I N 4.126 124.539 120.570 -0.261 0.000 2.315 70 I HA 0.323 4.493 4.170 -0.001 0.000 0.291 70 I C 0.051 175.946 176.117 -0.370 0.000 1.006 70 I CA -0.393 60.617 61.300 -0.483 0.000 1.265 70 I CB 1.465 39.044 38.000 -0.702 0.000 1.387 70 I HN 0.174 nan 8.210 nan 0.000 0.475 71 V N 5.979 125.554 119.914 -0.564 0.000 2.555 71 V HA 0.342 4.462 4.120 -0.001 0.000 0.302 71 V C 0.355 176.030 176.094 -0.699 0.000 1.038 71 V CA -0.906 61.004 62.300 -0.651 0.000 0.887 71 V CB 2.318 33.578 31.823 -0.940 0.000 0.991 71 V HN 0.669 nan 8.190 nan 0.000 0.434 72 E N 3.846 123.772 120.200 -0.458 0.000 2.343 72 E HA 0.251 4.601 4.350 -0.001 0.000 0.269 72 E C 0.510 176.960 176.600 -0.250 0.000 1.047 72 E CA -0.339 55.799 56.400 -0.436 0.000 0.874 72 E CB 1.345 30.689 29.700 -0.595 0.000 1.033 72 E HN 0.625 nan 8.360 nan 0.000 0.409 73 R N 2.923 123.375 120.500 -0.079 0.000 2.064 73 R HA -0.023 4.317 4.340 -0.001 0.000 0.221 73 R C 1.480 177.849 176.300 0.116 0.000 1.136 73 R CA 0.674 56.874 56.100 0.166 0.000 0.980 73 R CB -0.024 30.450 30.300 0.291 0.000 0.876 73 R HN 0.492 nan 8.270 nan 0.000 0.437 74 N N 1.008 119.745 118.700 0.063 0.000 2.289 74 N HA -0.126 4.614 4.740 -0.001 0.000 0.184 74 N C 0.590 176.147 175.510 0.078 0.000 1.016 74 N CA 1.193 54.289 53.050 0.076 0.000 0.872 74 N CB -0.118 38.418 38.487 0.081 0.000 0.973 74 N HN 0.368 nan 8.380 nan 0.000 0.433 75 N N -0.116 118.620 118.700 0.060 0.000 2.159 75 N HA 0.186 4.926 4.740 -0.001 0.000 0.217 75 N C -0.131 175.385 175.510 0.009 0.000 1.223 75 N CA -0.046 53.021 53.050 0.028 0.000 0.896 75 N CB 1.472 39.854 38.487 -0.174 0.000 1.064 75 N HN 0.025 nan 8.380 nan 0.000 0.518 76 L N 1.452 122.674 121.223 -0.002 0.000 3.634 76 L HA -0.258 4.082 4.340 -0.001 0.000 0.423 76 L C -0.864 175.939 176.870 -0.112 0.000 1.253 76 L CA 0.401 55.205 54.840 -0.060 0.000 0.885 76 L CB -1.875 40.144 42.059 -0.066 0.000 1.789 76 L HN 0.187 nan 8.230 nan 0.000 0.904 77 Y N -0.606 119.652 120.300 -0.069 0.000 2.442 77 Y HA 0.254 4.804 4.550 -0.001 0.000 0.330 77 Y C 0.806 176.611 175.900 -0.159 0.000 1.129 77 Y CA -0.035 58.034 58.100 -0.051 0.000 1.365 77 Y CB 0.790 39.240 38.460 -0.016 0.000 1.233 77 Y HN -0.136 nan 8.280 nan 0.000 0.529 78 V N 4.253 124.224 119.914 0.096 0.000 2.353 78 V HA 0.043 4.162 4.120 -0.001 0.000 0.264 78 V C 0.906 177.080 176.094 0.132 0.000 1.049 78 V CA 0.047 62.382 62.300 0.058 0.000 0.896 78 V CB 0.632 32.531 31.823 0.127 0.000 1.025 78 V HN 1.014 nan 8.190 nan 0.000 0.475 79 T N 1.089 115.611 114.554 -0.053 0.000 3.085 79 T HA 0.413 4.763 4.350 -0.001 0.000 0.263 79 T C 0.839 175.696 174.700 0.260 0.000 1.127 79 T CA 0.583 62.619 62.100 -0.106 0.000 1.103 79 T CB 0.184 68.870 68.868 -0.304 0.000 0.921 79 T HN 1.255 nan 8.240 nan 0.000 0.510 80 G N 1.081 110.038 108.800 0.261 0.000 2.362 80 G HA2 0.371 4.330 3.960 -0.001 0.000 0.288 80 G HA3 0.371 4.330 3.960 -0.001 0.000 0.288 80 G C -1.418 173.659 174.900 0.294 0.000 1.305 80 G CA -0.668 44.513 45.100 0.135 0.000 0.910 80 G HN 0.583 nan 8.290 nan 0.000 0.518 81 F N -1.030 118.949 119.950 0.050 0.000 2.556 81 F HA 0.908 5.434 4.527 -0.001 0.000 0.327 81 F C -0.371 175.574 175.800 0.241 0.000 1.059 81 F CA -1.857 56.178 58.000 0.058 0.000 0.953 81 F CB 1.988 40.936 39.000 -0.086 0.000 1.227 81 F HN 0.431 nan 8.300 nan 0.000 0.478 82 V N 2.283 122.348 119.914 0.251 0.000 2.483 82 V HA 0.290 4.409 4.120 -0.001 0.000 0.297 82 V C -0.721 175.499 176.094 0.210 0.000 1.027 82 V CA -0.846 61.569 62.300 0.193 0.000 0.855 82 V CB 1.395 33.254 31.823 0.061 0.000 0.995 82 V HN 0.846 nan 8.190 nan 0.000 0.424 83 N N 4.770 123.618 118.700 0.247 0.000 2.415 83 N HA 0.141 4.881 4.740 -0.001 0.000 0.250 83 N C 1.164 176.761 175.510 0.145 0.000 1.127 83 N CA -0.324 52.846 53.050 0.200 0.000 0.945 83 N CB 0.737 39.376 38.487 0.253 0.000 1.196 83 N HN 0.442 nan 8.380 nan 0.000 0.499 84 R N 1.949 122.521 120.500 0.121 0.000 2.341 84 R HA -0.051 4.289 4.340 -0.001 0.000 0.213 84 R C 0.990 177.348 176.300 0.095 0.000 1.082 84 R CA 0.550 56.713 56.100 0.105 0.000 1.017 84 R CB -0.531 29.832 30.300 0.105 0.000 0.860 84 R HN 0.511 nan 8.270 nan 0.000 0.473 85 T N 1.778 116.392 114.554 0.099 0.000 2.809 85 T HA -0.054 4.295 4.350 -0.001 0.000 0.260 85 T C 1.321 176.065 174.700 0.074 0.000 1.039 85 T CA 1.483 63.634 62.100 0.085 0.000 1.141 85 T CB -0.035 68.884 68.868 0.086 0.000 0.869 85 T HN 0.439 nan 8.240 nan 0.000 0.437 86 N N 0.076 118.826 118.700 0.084 0.000 2.187 86 N HA 0.119 4.858 4.740 -0.001 0.000 0.212 86 N C 0.077 175.622 175.510 0.059 0.000 1.152 86 N CA 0.063 53.153 53.050 0.066 0.000 0.872 86 N CB -0.415 38.114 38.487 0.069 0.000 1.025 86 N HN 0.171 nan 8.380 nan 0.000 0.514 87 N N -0.642 118.104 118.700 0.076 0.000 2.708 87 N HA -0.155 4.585 4.740 -0.001 0.000 0.251 87 N C -1.312 174.231 175.510 0.056 0.000 1.123 87 N CA 0.724 53.818 53.050 0.073 0.000 0.739 87 N CB -1.214 37.309 38.487 0.060 0.000 1.113 87 N HN 0.164 nan 8.380 nan 0.000 0.561 88 V N 1.452 121.383 119.914 0.027 0.000 2.432 88 V HA 0.256 4.376 4.120 -0.001 0.000 0.271 88 V C 0.201 176.215 176.094 -0.133 0.000 1.046 88 V CA -0.439 61.777 62.300 -0.139 0.000 0.945 88 V CB 0.532 32.167 31.823 -0.312 0.000 0.992 88 V HN 0.210 nan 8.190 nan 0.000 0.471 89 F N 7.399 127.164 119.950 -0.309 0.000 2.350 89 F HA 0.534 5.060 4.527 -0.001 0.000 0.365 89 F C -0.582 174.957 175.800 -0.436 0.000 1.122 89 F CA -1.693 56.150 58.000 -0.261 0.000 1.139 89 F CB 0.164 39.096 39.000 -0.114 0.000 1.220 89 F HN 0.445 nan 8.300 nan 0.000 0.499 90 Y N 6.199 126.073 120.300 -0.709 0.000 2.452 90 Y HA 0.364 4.913 4.550 -0.001 0.000 0.348 90 Y C 0.584 175.871 175.900 -1.021 0.000 0.985 90 Y CA -0.461 57.099 58.100 -0.899 0.000 1.214 90 Y CB 0.391 38.179 38.460 -1.120 0.000 1.136 90 Y HN 0.534 nan 8.280 nan 0.000 0.523 91 R N 1.753 121.736 120.500 -0.862 0.000 2.732 91 R HA 0.602 4.942 4.340 -0.001 0.000 0.278 91 R C -1.281 174.827 176.300 -0.321 0.000 0.976 91 R CA -0.856 54.849 56.100 -0.659 0.000 0.963 91 R CB 1.004 30.863 30.300 -0.735 0.000 1.150 91 R HN 0.303 nan 8.270 nan 0.000 0.478 92 F N 0.707 120.704 119.950 0.079 0.000 2.496 92 F HA 0.160 4.687 4.527 -0.001 0.000 0.344 92 F C 1.809 177.626 175.800 0.029 0.000 1.155 92 F CA 0.581 58.649 58.000 0.113 0.000 1.302 92 F CB 0.688 39.829 39.000 0.235 0.000 1.159 92 F HN 0.865 nan 8.300 nan 0.000 0.595 93 A N 1.337 124.267 122.820 0.185 0.000 2.032 93 A HA -0.212 4.107 4.320 -0.001 0.000 0.221 93 A C 1.678 179.191 177.584 -0.119 0.000 1.165 93 A CA 1.865 53.907 52.037 0.007 0.000 0.645 93 A CB -0.925 18.080 19.000 0.008 0.000 0.807 93 A HN 0.791 nan 8.150 nan 0.000 0.453 94 D N -2.120 118.154 120.400 -0.209 0.000 2.324 94 D HA 0.089 4.729 4.640 -0.001 0.000 0.235 94 D C -0.356 175.394 176.300 -0.917 0.000 1.095 94 D CA 0.055 53.724 54.000 -0.553 0.000 0.871 94 D CB -0.284 40.113 40.800 -0.672 0.000 0.906 94 D HN 0.413 nan 8.370 nan 0.000 0.522 95 F N 0.368 120.263 119.950 -0.091 0.000 2.556 95 F HA 0.236 4.763 4.527 -0.001 0.000 0.384 95 F C 1.433 177.120 175.800 -0.189 0.000 1.493 95 F CA -0.718 57.214 58.000 -0.112 0.000 1.119 95 F CB 0.588 39.619 39.000 0.052 0.000 1.280 95 F HN -0.245 nan 8.300 nan 0.000 0.525 96 S N -0.969 114.564 115.700 -0.277 0.000 2.440 96 S HA -0.193 4.276 4.470 -0.001 0.000 0.238 96 S C 1.082 175.429 174.600 -0.423 0.000 1.010 96 S CA 1.412 59.371 58.200 -0.402 0.000 0.972 96 S CB -0.474 62.385 63.200 -0.568 0.000 0.774 96 S HN 0.617 nan 8.310 nan 0.000 0.501 97 H N -0.606 118.476 119.070 0.020 0.000 2.505 97 H HA 0.395 4.950 4.556 -0.001 0.000 0.286 97 H C -0.306 175.073 175.328 0.086 0.000 1.072 97 H CA -0.449 55.615 56.048 0.027 0.000 1.141 97 H CB 0.379 30.135 29.762 -0.010 0.000 1.550 97 H HN 0.079 nan 8.280 nan 0.000 0.547 98 V N 2.087 122.123 119.914 0.203 0.000 2.644 98 V HA 0.317 4.437 4.120 -0.001 0.000 0.295 98 V C 0.516 176.828 176.094 0.363 0.000 1.053 98 V CA -0.300 62.186 62.300 0.309 0.000 0.987 98 V CB 1.591 33.658 31.823 0.406 0.000 1.006 98 V HN 0.540 nan 8.190 nan 0.000 0.472 99 T N 1.333 116.099 114.554 0.354 0.000 2.900 99 T HA 0.694 5.044 4.350 -0.001 0.000 0.303 99 T C -1.229 173.625 174.700 0.256 0.000 1.142 99 T CA -0.558 61.750 62.100 0.346 0.000 1.007 99 T CB 1.829 70.808 68.868 0.186 0.000 1.156 99 T HN 0.311 nan 8.240 nan 0.000 0.490 100 F N 2.172 122.125 119.950 0.004 0.000 2.529 100 F HA 0.617 5.144 4.527 -0.001 0.000 0.320 100 F C -2.633 173.124 175.800 -0.071 0.000 1.118 100 F CA -2.334 55.575 58.000 -0.152 0.000 0.915 100 F CB 1.935 40.646 39.000 -0.482 0.000 1.161 100 F HN 0.402 nan 8.300 nan 0.000 0.445 101 P HA 0.154 nan 4.420 nan 0.000 0.263 101 P C 0.374 177.549 177.300 -0.208 0.000 1.175 101 P CA 1.886 64.752 63.100 -0.391 0.000 0.761 101 P CB 0.460 31.856 31.700 -0.507 0.000 0.794 102 G N 1.394 110.143 108.800 -0.085 0.000 2.179 102 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.260 102 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.260 102 G C 0.253 175.177 174.900 0.040 0.000 0.977 102 G CA 0.414 45.507 45.100 -0.012 0.000 0.641 102 G HN 0.859 nan 8.290 nan 0.000 0.533 103 T N -1.966 112.624 114.554 0.060 0.000 2.916 103 T HA 0.771 5.120 4.350 -0.001 0.000 0.292 103 T C 0.194 174.940 174.700 0.076 0.000 1.055 103 T CA 0.538 62.696 62.100 0.096 0.000 1.009 103 T CB 2.374 71.351 68.868 0.182 0.000 1.118 103 T HN 1.277 nan 8.240 nan 0.000 0.497 104 T N -1.012 113.568 114.554 0.043 0.000 2.884 104 T HA 0.772 5.122 4.350 -0.001 0.000 0.277 104 T C -0.182 174.510 174.700 -0.014 0.000 0.976 104 T CA -0.492 61.609 62.100 0.000 0.000 0.956 104 T CB 0.863 69.710 68.868 -0.035 0.000 1.113 104 T HN 1.440 nan 8.240 nan 0.000 0.554 105 A N 0.552 123.320 122.820 -0.088 0.000 2.488 105 A HA 0.679 4.999 4.320 -0.001 0.000 0.298 105 A C -1.208 176.199 177.584 -0.295 0.000 1.044 105 A CA -0.707 51.215 52.037 -0.192 0.000 0.693 105 A CB 1.864 20.809 19.000 -0.090 0.000 1.272 105 A HN 0.869 nan 8.150 nan 0.000 0.402 106 V N 1.951 121.581 119.914 -0.473 0.000 2.483 106 V HA 0.481 4.601 4.120 -0.001 0.000 0.297 106 V C 0.071 175.962 176.094 -0.339 0.000 1.027 106 V CA -0.323 61.743 62.300 -0.390 0.000 0.855 106 V CB 2.102 33.618 31.823 -0.512 0.000 0.995 106 V HN 0.958 nan 8.190 nan 0.000 0.424 107 T N 6.855 121.284 114.554 -0.207 0.000 2.780 107 T HA 0.507 4.856 4.350 -0.001 0.000 0.294 107 T C 0.030 174.685 174.700 -0.075 0.000 0.949 107 T CA -0.018 61.986 62.100 -0.160 0.000 1.074 107 T CB 0.348 69.143 68.868 -0.122 0.000 0.910 107 T HN 0.325 nan 8.240 nan 0.000 0.501 108 L N 2.574 123.761 121.223 -0.060 0.000 2.418 108 L HA 0.239 4.578 4.340 -0.001 0.000 0.265 108 L C 1.984 178.884 176.870 0.049 0.000 1.143 108 L CA -0.499 54.352 54.840 0.019 0.000 0.809 108 L CB 1.004 43.056 42.059 -0.012 0.000 1.124 108 L HN 0.790 nan 8.230 nan 0.000 0.456 109 S N -0.053 115.688 115.700 0.070 0.000 2.423 109 S HA -0.005 4.464 4.470 -0.001 0.000 0.231 109 S C 0.761 175.403 174.600 0.070 0.000 1.014 109 S CA 0.355 58.590 58.200 0.058 0.000 0.965 109 S CB -0.312 62.922 63.200 0.058 0.000 0.785 109 S HN 0.757 nan 8.310 nan 0.000 0.495 110 G N 1.506 110.378 108.800 0.118 0.000 2.471 110 G HA2 0.534 4.494 3.960 -0.001 0.000 0.332 110 G HA3 0.534 4.494 3.960 -0.001 0.000 0.332 110 G C -0.940 174.072 174.900 0.187 0.000 1.176 110 G CA -0.579 44.598 45.100 0.127 0.000 0.949 110 G HN 0.375 nan 8.290 nan 0.000 0.488 111 D N -1.623 118.822 120.400 0.076 0.000 2.466 111 D HA 0.172 4.811 4.640 -0.001 0.000 0.262 111 D C 1.443 177.602 176.300 -0.235 0.000 1.177 111 D CA 0.152 54.151 54.000 -0.002 0.000 1.035 111 D CB 1.416 42.162 40.800 -0.090 0.000 1.105 111 D HN 0.366 nan 8.370 nan 0.000 0.551 112 S N -0.575 114.839 115.700 -0.477 0.000 2.436 112 S HA -0.060 4.410 4.470 -0.001 0.000 0.228 112 S C 1.188 175.477 174.600 -0.518 0.000 1.014 112 S CA 0.356 57.990 58.200 -0.943 0.000 0.950 112 S CB -0.801 62.066 63.200 -0.555 0.000 0.784 112 S HN 0.697 nan 8.310 nan 0.000 0.504 113 S N 0.842 116.377 115.700 -0.276 0.000 2.537 113 S HA -0.009 4.460 4.470 -0.001 0.000 0.280 113 S C 0.593 175.091 174.600 -0.169 0.000 1.335 113 S CA -0.118 57.969 58.200 -0.189 0.000 1.025 113 S CB -0.285 62.874 63.200 -0.069 0.000 0.836 113 S HN 0.339 nan 8.310 nan 0.000 0.523 114 Y N 1.673 121.964 120.300 -0.015 0.000 2.373 114 Y HA 0.012 4.562 4.550 -0.001 0.000 0.293 114 Y C 2.935 178.829 175.900 -0.011 0.000 1.129 114 Y CA 1.245 59.337 58.100 -0.012 0.000 1.226 114 Y CB -1.326 37.137 38.460 0.006 0.000 1.000 114 Y HN 0.781 nan 8.280 nan 0.000 0.549 115 T N -1.144 113.497 114.554 0.145 0.000 2.720 115 T HA -0.187 4.163 4.350 -0.001 0.000 0.268 115 T C 1.920 176.653 174.700 0.055 0.000 1.037 115 T CA 2.100 64.250 62.100 0.083 0.000 1.144 115 T CB -0.537 68.365 68.868 0.055 0.000 0.864 115 T HN 0.330 nan 8.240 nan 0.000 0.444 116 T N 2.257 116.830 114.554 0.032 0.000 2.770 116 T HA 0.146 4.496 4.350 -0.001 0.000 0.263 116 T C 2.045 176.769 174.700 0.041 0.000 1.039 116 T CA 0.663 62.777 62.100 0.022 0.000 1.142 116 T CB -0.427 68.438 68.868 -0.005 0.000 0.868 116 T HN 0.228 nan 8.240 nan 0.000 0.435 117 L N 0.921 122.171 121.223 0.045 0.000 2.079 117 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 117 L C 2.856 179.774 176.870 0.081 0.000 1.081 117 L CA 1.437 56.324 54.840 0.078 0.000 0.752 117 L CB -0.618 41.505 42.059 0.107 0.000 0.896 117 L HN 0.342 nan 8.230 nan 0.000 0.433 118 Q N -0.768 119.083 119.800 0.084 0.000 2.172 118 Q HA -0.140 4.199 4.340 -0.001 0.000 0.200 118 Q C 2.345 178.366 176.000 0.035 0.000 0.964 118 Q CA 0.879 56.713 55.803 0.052 0.000 0.855 118 Q CB 0.046 28.810 28.738 0.043 0.000 0.918 118 Q HN 0.424 nan 8.270 nan 0.000 0.444 119 R N 0.004 120.526 120.500 0.037 0.000 2.082 119 R HA -0.123 4.217 4.340 -0.001 0.000 0.228 119 R C 2.349 178.667 176.300 0.029 0.000 1.140 119 R CA 1.564 57.681 56.100 0.029 0.000 0.920 119 R CB -0.566 29.751 30.300 0.028 0.000 0.828 119 R HN 0.098 nan 8.270 nan 0.000 0.430 120 V N 1.244 121.181 119.914 0.038 0.000 2.282 120 V HA -0.305 3.814 4.120 -0.001 0.000 0.249 120 V C 2.473 178.588 176.094 0.034 0.000 1.057 120 V CA 2.117 64.441 62.300 0.040 0.000 1.032 120 V CB -0.955 30.901 31.823 0.055 0.000 0.645 120 V HN 0.508 nan 8.190 nan 0.000 0.447 121 A N -0.503 122.339 122.820 0.036 0.000 2.024 121 A HA 0.104 4.424 4.320 -0.001 0.000 0.220 121 A C 2.207 179.799 177.584 0.014 0.000 1.164 121 A CA 1.794 53.846 52.037 0.025 0.000 0.643 121 A CB -0.945 18.073 19.000 0.030 0.000 0.806 121 A HN 1.509 nan 8.150 nan 0.000 0.451 122 G N -1.224 107.584 108.800 0.014 0.000 2.143 122 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.248 122 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.248 122 G C 0.220 175.119 174.900 -0.002 0.000 0.991 122 G CA 0.694 45.798 45.100 0.006 0.000 0.689 122 G HN 1.690 nan 8.290 nan 0.000 0.522 123 I N -2.961 117.607 120.570 -0.003 0.000 3.191 123 I HA 0.898 5.068 4.170 -0.001 0.000 0.313 123 I C -0.274 175.830 176.117 -0.020 0.000 1.193 123 I CA -0.657 60.633 61.300 -0.015 0.000 0.968 123 I CB 2.055 40.042 38.000 -0.022 0.000 1.262 123 I HN 0.430 nan 8.210 nan 0.000 0.456 124 S N 1.883 117.562 115.700 -0.036 0.000 2.621 124 S HA 0.543 5.012 4.470 -0.001 0.000 0.302 124 S C 0.690 175.244 174.600 -0.076 0.000 1.093 124 S CA -0.821 57.349 58.200 -0.050 0.000 1.017 124 S CB 2.281 65.452 63.200 -0.049 0.000 1.077 124 S HN 0.829 nan 8.310 nan 0.000 0.517 125 R N 0.692 121.126 120.500 -0.110 0.000 2.096 125 R HA -0.009 4.331 4.340 -0.001 0.000 0.235 125 R C 0.306 176.524 176.300 -0.136 0.000 1.127 125 R CA 1.271 57.283 56.100 -0.147 0.000 0.968 125 R CB -0.993 29.162 30.300 -0.242 0.000 0.861 125 R HN 0.680 nan 8.270 nan 0.000 0.440 126 T N 0.444 114.926 114.554 -0.120 0.000 2.784 126 T HA 0.276 4.625 4.350 -0.001 0.000 0.291 126 T C 1.076 175.713 174.700 -0.105 0.000 0.942 126 T CA 0.649 62.682 62.100 -0.111 0.000 1.161 126 T CB 1.157 69.971 68.868 -0.089 0.000 0.885 126 T HN 0.571 nan 8.240 nan 0.000 0.534 127 G N 3.333 112.058 108.800 -0.126 0.000 2.195 127 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.246 127 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.246 127 G C 0.172 174.995 174.900 -0.128 0.000 0.984 127 G CA 0.041 45.069 45.100 -0.119 0.000 0.633 127 G HN 0.795 nan 8.290 nan 0.000 0.525 128 M N 1.256 120.775 119.600 -0.135 0.000 2.248 128 M HA 0.443 4.922 4.480 -0.001 0.000 0.345 128 M C 0.304 176.519 176.300 -0.142 0.000 1.243 128 M CA 0.541 55.770 55.300 -0.118 0.000 1.090 128 M CB 0.382 32.920 32.600 -0.104 0.000 1.683 128 M HN 0.332 nan 8.290 nan 0.000 0.450 129 Q N 4.498 124.242 119.800 -0.093 0.000 2.257 129 Q HA 0.764 5.104 4.340 -0.001 0.000 0.262 129 Q C -1.374 174.621 176.000 -0.007 0.000 0.997 129 Q CA -0.616 55.145 55.803 -0.070 0.000 0.873 129 Q CB 2.299 31.009 28.738 -0.047 0.000 1.312 129 Q HN 0.746 nan 8.270 nan 0.000 0.450 130 I N 2.003 122.622 120.570 0.082 0.000 2.722 130 I HA 0.424 4.593 4.170 -0.001 0.000 0.292 130 I C -1.119 175.109 176.117 0.184 0.000 1.267 130 I CA -0.833 60.552 61.300 0.141 0.000 1.036 130 I CB 2.067 40.221 38.000 0.256 0.000 1.281 130 I HN 0.743 nan 8.210 nan 0.000 0.423 131 N N 3.370 122.124 118.700 0.089 0.000 3.277 131 N HA 0.385 5.124 4.740 -0.001 0.000 0.278 131 N C 0.032 175.528 175.510 -0.023 0.000 1.544 131 N CA -1.110 51.955 53.050 0.025 0.000 0.869 131 N CB 0.972 39.466 38.487 0.010 0.000 1.584 131 N HN 0.426 nan 8.380 nan 0.000 0.564 132 R N -1.313 119.158 120.500 -0.047 0.000 2.096 132 R HA -0.161 4.179 4.340 -0.001 0.000 0.235 132 R C 1.480 177.742 176.300 -0.064 0.000 1.127 132 R CA 1.572 57.630 56.100 -0.069 0.000 0.968 132 R CB -0.563 29.715 30.300 -0.038 0.000 0.861 132 R HN 0.696 nan 8.270 nan 0.000 0.440 133 H N 0.165 119.183 119.070 -0.087 0.000 2.270 133 H HA -0.084 4.472 4.556 -0.001 0.000 0.299 133 H C 2.058 177.324 175.328 -0.104 0.000 1.077 133 H CA 2.512 58.509 56.048 -0.086 0.000 1.294 133 H CB -0.290 29.437 29.762 -0.059 0.000 1.371 133 H HN 0.228 nan 8.280 nan 0.000 0.491 134 S N 0.044 115.633 115.700 -0.186 0.000 2.419 134 S HA -0.142 4.328 4.470 -0.001 0.000 0.235 134 S C 2.337 176.762 174.600 -0.291 0.000 1.019 134 S CA 1.341 59.395 58.200 -0.244 0.000 0.982 134 S CB -0.535 62.591 63.200 -0.123 0.000 0.789 134 S HN 0.399 nan 8.310 nan 0.000 0.490 135 L N 0.842 121.883 121.223 -0.304 0.000 2.131 135 L HA -0.046 4.294 4.340 -0.001 0.000 0.206 135 L C 2.860 179.561 176.870 -0.283 0.000 1.087 135 L CA 1.302 55.899 54.840 -0.406 0.000 0.767 135 L CB -0.969 40.789 42.059 -0.501 0.000 0.917 135 L HN 0.354 nan 8.230 nan 0.000 0.441 136 T N -1.023 113.335 114.554 -0.327 0.000 2.708 136 T HA -0.183 4.166 4.350 -0.001 0.000 0.266 136 T C 1.876 176.377 174.700 -0.331 0.000 1.037 136 T CA 1.952 63.795 62.100 -0.428 0.000 1.146 136 T CB -0.164 68.439 68.868 -0.443 0.000 0.865 136 T HN 0.299 nan 8.240 nan 0.000 0.435 137 T N 1.766 116.110 114.554 -0.351 0.000 2.635 137 T HA -0.123 4.226 4.350 -0.001 0.000 0.267 137 T C 2.364 176.990 174.700 -0.124 0.000 1.040 137 T CA 1.629 63.577 62.100 -0.252 0.000 1.156 137 T CB -0.497 68.184 68.868 -0.312 0.000 0.863 137 T HN 0.286 nan 8.240 nan 0.000 0.430 138 S N 0.001 115.638 115.700 -0.104 0.000 2.419 138 S HA -0.094 4.375 4.470 -0.001 0.000 0.233 138 S C 1.629 176.302 174.600 0.122 0.000 1.016 138 S CA 0.975 59.176 58.200 0.002 0.000 0.974 138 S CB -0.403 62.779 63.200 -0.029 0.000 0.786 138 S HN 0.629 nan 8.310 nan 0.000 0.492 139 Y N 2.255 122.572 120.300 0.028 0.000 2.109 139 Y HA -0.069 4.481 4.550 -0.001 0.000 0.285 139 Y C 1.849 177.705 175.900 -0.073 0.000 1.131 139 Y CA 1.334 59.419 58.100 -0.026 0.000 1.121 139 Y CB -0.543 37.874 38.460 -0.071 0.000 0.987 139 Y HN 0.110 nan 8.280 nan 0.000 0.495 140 L N 0.208 121.491 121.223 0.101 0.000 2.043 140 L HA -0.276 4.064 4.340 -0.001 0.000 0.212 140 L C 2.043 178.863 176.870 -0.084 0.000 1.075 140 L CA 1.754 56.615 54.840 0.034 0.000 0.752 140 L CB -0.728 41.381 42.059 0.084 0.000 0.891 140 L HN 0.228 nan 8.230 nan 0.000 0.432 141 D N 0.055 120.402 120.400 -0.088 0.000 2.123 141 D HA -0.172 4.467 4.640 -0.001 0.000 0.196 141 D C 2.352 178.559 176.300 -0.155 0.000 0.992 141 D CA 1.212 55.155 54.000 -0.096 0.000 0.833 141 D CB -0.154 40.592 40.800 -0.090 0.000 0.954 141 D HN 0.229 nan 8.370 nan 0.000 0.455 142 L N -0.367 120.679 121.223 -0.295 0.000 2.109 142 L HA -0.091 4.249 4.340 -0.001 0.000 0.207 142 L C 2.254 178.971 176.870 -0.255 0.000 1.086 142 L CA 0.530 55.092 54.840 -0.463 0.000 0.760 142 L CB -0.246 41.334 42.059 -0.798 0.000 0.910 142 L HN 0.097 nan 8.230 nan 0.000 0.437 143 M N -0.262 119.146 119.600 -0.320 0.000 2.175 143 M HA -0.102 4.377 4.480 -0.001 0.000 0.264 143 M C 2.283 178.540 176.300 -0.071 0.000 1.063 143 M CA 1.570 56.730 55.300 -0.232 0.000 1.119 143 M CB -0.973 31.403 32.600 -0.373 0.000 1.377 143 M HN 0.327 nan 8.290 nan 0.000 0.415 144 S N -0.669 114.999 115.700 -0.053 0.000 2.660 144 S HA 0.004 4.473 4.470 -0.001 0.000 0.227 144 S C 0.433 175.032 174.600 -0.001 0.000 0.948 144 S CA -0.492 57.702 58.200 -0.010 0.000 0.948 144 S CB -0.684 62.516 63.200 0.000 0.000 0.779 144 S HN 0.454 nan 8.310 nan 0.000 0.487 145 H N 1.977 120.985 119.070 -0.104 0.000 2.473 145 H HA 0.599 5.155 4.556 -0.001 0.000 0.327 145 H C -0.596 174.641 175.328 -0.153 0.000 1.105 145 H CA 0.220 56.191 56.048 -0.128 0.000 1.280 145 H CB 1.698 31.362 29.762 -0.163 0.000 1.450 145 H HN 0.460 nan 8.280 nan 0.000 0.492 146 S N 3.192 118.464 115.700 -0.714 0.000 2.588 146 S HA 0.750 5.219 4.470 -0.001 0.000 0.275 146 S C -0.132 174.157 174.600 -0.519 0.000 1.130 146 S CA 0.026 58.018 58.200 -0.346 0.000 0.855 146 S CB 2.136 65.270 63.200 -0.109 0.000 1.116 146 S HN 1.221 nan 8.310 nan 0.000 0.472 147 G N 0.507 109.254 108.800 -0.087 0.000 2.462 147 G HA2 0.064 4.024 3.960 -0.001 0.000 0.685 147 G HA3 0.064 4.024 3.960 -0.001 0.000 0.685 147 G C 0.166 175.145 174.900 0.131 0.000 1.295 147 G CA 0.006 45.078 45.100 -0.046 0.000 0.941 147 G HN 1.060 nan 8.290 nan 0.000 0.554 148 T N 0.296 114.906 114.554 0.094 0.000 3.031 148 T HA 0.296 4.646 4.350 -0.001 0.000 0.254 148 T C 1.569 176.353 174.700 0.140 0.000 1.060 148 T CA 1.533 63.699 62.100 0.109 0.000 1.135 148 T CB -0.268 68.628 68.868 0.048 0.000 0.896 148 T HN 0.798 nan 8.240 nan 0.000 0.472 149 S N 2.169 117.955 115.700 0.143 0.000 2.564 149 S HA 0.319 4.789 4.470 -0.001 0.000 0.278 149 S C -0.354 174.359 174.600 0.188 0.000 1.333 149 S CA -0.554 57.730 58.200 0.140 0.000 1.048 149 S CB 0.863 64.124 63.200 0.102 0.000 0.900 149 S HN 0.235 nan 8.310 nan 0.000 0.505 150 L N 4.726 126.025 121.223 0.128 0.000 2.356 150 L HA 0.278 4.617 4.340 -0.001 0.000 0.282 150 L C 0.591 177.516 176.870 0.092 0.000 1.132 150 L CA 0.004 54.910 54.840 0.109 0.000 0.923 150 L CB -0.532 41.611 42.059 0.140 0.000 1.278 150 L HN 0.798 nan 8.230 nan 0.000 0.436 151 T N -0.102 114.505 114.554 0.088 0.000 2.882 151 T HA 0.129 4.478 4.350 -0.001 0.000 0.287 151 T C 0.889 175.615 174.700 0.043 0.000 1.014 151 T CA -0.338 61.805 62.100 0.072 0.000 1.049 151 T CB 1.045 69.971 68.868 0.096 0.000 1.001 151 T HN 0.681 nan 8.240 nan 0.000 0.525 152 Q N 0.843 120.665 119.800 0.036 0.000 2.173 152 Q HA -0.190 4.149 4.340 -0.001 0.000 0.208 152 Q C 2.233 178.238 176.000 0.009 0.000 0.989 152 Q CA 2.192 58.009 55.803 0.024 0.000 0.872 152 Q CB -0.446 28.303 28.738 0.019 0.000 0.909 152 Q HN 0.855 nan 8.270 nan 0.000 0.420 153 S N -0.507 115.196 115.700 0.004 0.000 2.383 153 S HA -0.103 4.367 4.470 -0.001 0.000 0.227 153 S C 1.930 176.498 174.600 -0.052 0.000 1.026 153 S CA 1.238 59.427 58.200 -0.019 0.000 0.981 153 S CB -0.046 63.147 63.200 -0.012 0.000 0.818 153 S HN 0.252 nan 8.310 nan 0.000 0.472 154 V N 1.841 121.715 119.914 -0.066 0.000 2.407 154 V HA -0.054 4.066 4.120 -0.001 0.000 0.245 154 V C 2.644 178.703 176.094 -0.058 0.000 1.041 154 V CA 1.372 63.581 62.300 -0.151 0.000 1.040 154 V CB -1.297 30.382 31.823 -0.240 0.000 0.671 154 V HN 0.501 nan 8.190 nan 0.000 0.455 155 A N 0.526 123.357 122.820 0.017 0.000 1.883 155 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 155 A C 2.412 180.025 177.584 0.049 0.000 1.186 155 A CA 1.983 54.063 52.037 0.071 0.000 0.624 155 A CB -0.515 18.528 19.000 0.071 0.000 0.822 155 A HN 0.495 nan 8.150 nan 0.000 0.444 156 R N -0.632 119.876 120.500 0.015 0.000 2.081 156 R HA -0.077 4.263 4.340 -0.001 0.000 0.235 156 R C 2.454 178.748 176.300 -0.009 0.000 1.131 156 R CA 1.204 57.304 56.100 -0.001 0.000 0.960 156 R CB -0.475 29.813 30.300 -0.019 0.000 0.856 156 R HN 0.519 nan 8.270 nan 0.000 0.436 157 A N 0.762 123.568 122.820 -0.022 0.000 1.969 157 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 157 A C 2.064 179.704 177.584 0.093 0.000 1.169 157 A CA 1.166 53.205 52.037 0.003 0.000 0.635 157 A CB -0.179 18.787 19.000 -0.058 0.000 0.810 157 A HN 0.104 nan 8.150 nan 0.000 0.445 158 M N -0.671 118.972 119.600 0.071 0.000 2.288 158 M HA 0.110 4.590 4.480 -0.001 0.000 0.266 158 M C 2.063 178.463 176.300 0.167 0.000 1.072 158 M CA 0.829 56.224 55.300 0.157 0.000 1.132 158 M CB -1.215 31.527 32.600 0.236 0.000 1.386 158 M HN 0.380 nan 8.290 nan 0.000 0.432 159 L N -0.384 120.914 121.223 0.125 0.000 2.042 159 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 159 L C 2.734 179.648 176.870 0.073 0.000 1.076 159 L CA 1.404 56.325 54.840 0.134 0.000 0.749 159 L CB -0.498 41.607 42.059 0.076 0.000 0.893 159 L HN 0.318 nan 8.230 nan 0.000 0.432 160 R N -1.004 119.492 120.500 -0.008 0.000 2.066 160 R HA -0.120 4.220 4.340 -0.001 0.000 0.232 160 R C 2.231 178.416 176.300 -0.192 0.000 1.131 160 R CA 1.346 57.361 56.100 -0.142 0.000 0.955 160 R CB -0.372 29.768 30.300 -0.267 0.000 0.851 160 R HN 0.193 nan 8.270 nan 0.000 0.432 161 F N 0.126 120.046 119.950 -0.051 0.000 2.407 161 F HA -0.086 4.440 4.527 -0.001 0.000 0.299 161 F C 2.193 178.006 175.800 0.022 0.000 1.097 161 F CA 0.656 58.637 58.000 -0.032 0.000 1.422 161 F CB -0.042 38.944 39.000 -0.024 0.000 1.067 161 F HN -0.213 nan 8.300 nan 0.000 0.539 162 V N -1.018 119.018 119.914 0.203 0.000 2.591 162 V HA -0.207 3.913 4.120 -0.001 0.000 0.249 162 V C 2.139 178.309 176.094 0.127 0.000 1.053 162 V CA 2.143 64.546 62.300 0.171 0.000 1.068 162 V CB -0.786 31.146 31.823 0.183 0.000 0.689 162 V HN 0.320 nan 8.190 nan 0.000 0.462 163 T N 0.768 115.373 114.554 0.083 0.000 2.737 163 T HA -0.140 4.209 4.350 -0.001 0.000 0.265 163 T C 1.845 176.517 174.700 -0.047 0.000 1.038 163 T CA 1.836 63.955 62.100 0.032 0.000 1.144 163 T CB -0.224 68.642 68.868 -0.003 0.000 0.866 163 T HN 0.504 nan 8.240 nan 0.000 0.434 164 V N 1.162 120.985 119.914 -0.151 0.000 3.461 164 V HA 0.083 4.203 4.120 -0.001 0.000 0.267 164 V C 1.887 178.048 176.094 0.110 0.000 1.186 164 V CA 1.396 63.567 62.300 -0.215 0.000 1.154 164 V CB -1.215 30.263 31.823 -0.574 0.000 0.802 164 V HN 0.649 nan 8.190 nan 0.000 0.474 165 T N -2.337 112.296 114.554 0.130 0.000 3.391 165 T HA 0.426 4.776 4.350 -0.001 0.000 0.233 165 T C 2.004 176.728 174.700 0.040 0.000 0.960 165 T CA 0.926 63.113 62.100 0.145 0.000 1.342 165 T CB -0.364 68.622 68.868 0.198 0.000 1.124 165 T HN 0.570 nan 8.240 nan 0.000 0.396 166 A N 1.914 124.747 122.820 0.022 0.000 1.873 166 A HA -0.032 4.287 4.320 -0.001 0.000 0.215 166 A C 2.399 179.906 177.584 -0.128 0.000 1.186 166 A CA 1.459 53.455 52.037 -0.068 0.000 0.616 166 A CB -0.729 18.229 19.000 -0.071 0.000 0.823 166 A HN 0.510 nan 8.150 nan 0.000 0.442 167 E N 0.144 120.325 120.200 -0.032 0.000 2.077 167 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 167 E C 2.332 178.951 176.600 0.032 0.000 0.989 167 E CA 1.308 57.723 56.400 0.025 0.000 0.800 167 E CB -0.712 29.067 29.700 0.132 0.000 0.746 167 E HN 0.565 nan 8.360 nan 0.000 0.452 168 A N 1.360 124.194 122.820 0.025 0.000 1.933 168 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 168 A C 2.394 179.939 177.584 -0.065 0.000 1.175 168 A CA 0.972 53.029 52.037 0.033 0.000 0.628 168 A CB -0.738 18.319 19.000 0.094 0.000 0.814 168 A HN 0.187 nan 8.150 nan 0.000 0.444 169 L N -0.813 120.337 121.223 -0.120 0.000 2.042 169 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 169 L C 2.879 179.590 176.870 -0.265 0.000 1.076 169 L CA 1.665 56.397 54.840 -0.181 0.000 0.749 169 L CB -0.320 41.640 42.059 -0.165 0.000 0.893 169 L HN 0.432 nan 8.230 nan 0.000 0.432 170 R N -1.310 118.925 120.500 -0.442 0.000 2.127 170 R HA 0.020 4.359 4.340 -0.001 0.000 0.217 170 R C -0.291 175.520 176.300 -0.816 0.000 1.074 170 R CA 0.559 56.183 56.100 -0.794 0.000 0.991 170 R CB 0.045 29.406 30.300 -1.565 0.000 0.895 170 R HN 0.115 nan 8.270 nan 0.000 0.450 171 F N -0.043 119.836 119.950 -0.118 0.000 2.499 171 F HA 0.397 4.924 4.527 -0.001 0.000 0.333 171 F C 1.191 176.971 175.800 -0.034 0.000 1.138 171 F CA -1.209 56.759 58.000 -0.052 0.000 0.945 171 F CB 1.473 40.455 39.000 -0.030 0.000 1.181 171 F HN -0.314 nan 8.300 nan 0.000 0.435 172 R N 1.431 122.012 120.500 0.135 0.000 2.127 172 R HA -0.195 4.145 4.340 -0.001 0.000 0.238 172 R C 2.068 178.426 176.300 0.096 0.000 1.134 172 R CA 1.847 57.988 56.100 0.069 0.000 0.975 172 R CB -0.004 30.312 30.300 0.028 0.000 0.865 172 R HN 0.866 nan 8.270 nan 0.000 0.447 173 Q N 0.405 120.287 119.800 0.137 0.000 2.061 173 Q HA -0.186 4.153 4.340 -0.001 0.000 0.204 173 Q C 1.957 178.019 176.000 0.103 0.000 0.984 173 Q CA 1.982 57.849 55.803 0.106 0.000 0.846 173 Q CB -0.085 28.707 28.738 0.090 0.000 0.902 173 Q HN 0.460 nan 8.270 nan 0.000 0.421 174 I N 0.907 121.554 120.570 0.129 0.000 2.394 174 I HA -0.287 3.882 4.170 -0.001 0.000 0.251 174 I C 2.708 178.848 176.117 0.039 0.000 1.136 174 I CA 1.345 62.700 61.300 0.091 0.000 1.425 174 I CB -0.396 37.682 38.000 0.130 0.000 1.079 174 I HN 0.438 nan 8.210 nan 0.000 0.425 175 Q N 1.635 121.496 119.800 0.100 0.000 2.079 175 Q HA -0.257 4.082 4.340 -0.001 0.000 0.200 175 Q C 2.310 178.392 176.000 0.136 0.000 0.974 175 Q CA 1.453 57.358 55.803 0.171 0.000 0.840 175 Q CB -0.398 28.405 28.738 0.109 0.000 0.898 175 Q HN 0.401 nan 8.270 nan 0.000 0.430 176 R N 0.405 120.948 120.500 0.071 0.000 2.081 176 R HA -0.099 4.241 4.340 -0.001 0.000 0.235 176 R C 2.341 178.652 176.300 0.019 0.000 1.131 176 R CA 1.744 57.872 56.100 0.047 0.000 0.960 176 R CB -0.724 29.602 30.300 0.043 0.000 0.856 176 R HN 0.440 nan 8.270 nan 0.000 0.436 177 G N 0.044 108.846 108.800 0.003 0.000 2.402 177 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.216 177 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.216 177 G C 1.237 176.014 174.900 -0.205 0.000 1.162 177 G CA 0.628 45.728 45.100 0.000 0.000 0.777 177 G HN 0.420 nan 8.290 nan 0.000 0.539 178 F N 1.565 121.099 119.950 -0.692 0.000 2.128 178 F HA 0.112 4.639 4.527 -0.001 0.000 0.295 178 F C 2.621 178.266 175.800 -0.257 0.000 1.100 178 F CA 1.403 58.994 58.000 -0.681 0.000 1.260 178 F CB -0.364 38.204 39.000 -0.720 0.000 1.009 178 F HN 0.077 nan 8.300 nan 0.000 0.476 179 R N 0.243 120.601 120.500 -0.237 0.000 2.227 179 R HA -0.347 3.993 4.340 -0.001 0.000 0.246 179 R C 2.257 178.387 176.300 -0.284 0.000 1.119 179 R CA 3.228 59.230 56.100 -0.163 0.000 0.930 179 R CB -1.429 28.912 30.300 0.068 0.000 0.912 179 R HN 0.519 nan 8.270 nan 0.000 0.435 180 T N -1.814 112.624 114.554 -0.193 0.000 2.897 180 T HA -0.137 4.212 4.350 -0.001 0.000 0.271 180 T C 1.702 176.285 174.700 -0.195 0.000 1.084 180 T CA 1.852 63.864 62.100 -0.148 0.000 1.123 180 T CB -0.737 68.086 68.868 -0.076 0.000 0.865 180 T HN 0.634 nan 8.240 nan 0.000 0.496 181 T N -0.714 113.647 114.554 -0.322 0.000 3.160 181 T HA 0.273 4.622 4.350 -0.001 0.000 0.257 181 T C 1.713 176.254 174.700 -0.265 0.000 1.147 181 T CA 0.126 62.068 62.100 -0.263 0.000 1.064 181 T CB -0.521 68.190 68.868 -0.263 0.000 0.949 181 T HN 0.462 nan 8.240 nan 0.000 0.526 182 L N 0.019 121.062 121.223 -0.299 0.000 2.375 182 L HA 0.228 4.567 4.340 -0.001 0.000 0.215 182 L C 1.747 178.566 176.870 -0.086 0.000 1.108 182 L CA 0.684 55.414 54.840 -0.183 0.000 0.830 182 L CB -0.054 41.905 42.059 -0.168 0.000 0.959 182 L HN 0.155 nan 8.230 nan 0.000 0.457 183 D N -1.376 118.974 120.400 -0.083 0.000 2.392 183 D HA -0.031 4.609 4.640 -0.001 0.000 0.206 183 D C 0.596 176.870 176.300 -0.043 0.000 1.046 183 D CA 0.289 54.262 54.000 -0.045 0.000 0.865 183 D CB 0.239 41.019 40.800 -0.035 0.000 0.969 183 D HN 0.072 nan 8.370 nan 0.000 0.509 184 D N 1.158 121.522 120.400 -0.060 0.000 2.346 184 D HA -0.024 4.616 4.640 -0.001 0.000 0.260 184 D C 1.102 177.380 176.300 -0.037 0.000 1.252 184 D CA -0.172 53.800 54.000 -0.046 0.000 0.895 184 D CB 1.019 41.787 40.800 -0.054 0.000 1.097 184 D HN -0.078 nan 8.370 nan 0.000 0.489 185 L N 3.650 124.857 121.223 -0.026 0.000 2.141 185 L HA -0.170 4.169 4.340 -0.001 0.000 0.209 185 L C 2.629 179.487 176.870 -0.021 0.000 1.094 185 L CA 1.192 56.020 54.840 -0.020 0.000 0.763 185 L CB -0.818 41.232 42.059 -0.014 0.000 0.908 185 L HN 0.476 nan 8.230 nan 0.000 0.437 186 S N -0.316 115.370 115.700 -0.023 0.000 2.603 186 S HA 0.138 4.607 4.470 -0.001 0.000 0.229 186 S C 1.516 176.099 174.600 -0.028 0.000 0.972 186 S CA 0.252 58.438 58.200 -0.024 0.000 0.935 186 S CB -0.735 62.452 63.200 -0.022 0.000 0.769 186 S HN 0.536 nan 8.310 nan 0.000 0.536 187 G N 2.302 111.085 108.800 -0.029 0.000 2.272 187 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.280 187 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.280 187 G C 0.697 175.583 174.900 -0.024 0.000 1.067 187 G CA 0.329 45.412 45.100 -0.028 0.000 0.902 187 G HN 0.498 nan 8.290 nan 0.000 0.500 188 R N 0.310 120.795 120.500 -0.026 0.000 2.433 188 R HA 0.183 4.523 4.340 -0.001 0.000 0.183 188 R C 1.220 177.515 176.300 -0.009 0.000 0.879 188 R CA 1.609 57.698 56.100 -0.018 0.000 0.951 188 R CB -0.825 29.464 30.300 -0.018 0.000 0.654 188 R HN 1.679 nan 8.270 nan 0.000 0.504 189 S N -2.216 113.484 115.700 0.000 0.000 3.135 189 S HA -0.097 4.373 4.470 -0.001 0.000 0.221 189 S C -1.217 173.430 174.600 0.078 0.000 0.534 189 S CA -0.692 57.527 58.200 0.031 0.000 0.724 189 S CB -0.895 62.317 63.200 0.019 0.000 0.890 189 S HN 0.401 nan 8.310 nan 0.000 0.669 190 Y N 5.308 125.605 120.300 -0.004 0.000 2.359 190 Y HA 0.650 5.200 4.550 -0.001 0.000 0.330 190 Y C -0.340 175.580 175.900 0.034 0.000 1.143 190 Y CA -0.140 57.980 58.100 0.034 0.000 1.318 190 Y CB 1.132 39.671 38.460 0.131 0.000 1.234 190 Y HN 0.695 nan 8.280 nan 0.000 0.522 191 V N 8.920 128.486 119.914 -0.580 0.000 2.409 191 V HA 0.223 4.343 4.120 -0.001 0.000 0.291 191 V C -0.062 175.528 176.094 -0.841 0.000 1.020 191 V CA -0.989 60.977 62.300 -0.556 0.000 0.848 191 V CB 1.431 33.100 31.823 -0.257 0.000 0.990 191 V HN 0.928 nan 8.190 nan 0.000 0.430 192 M N 5.732 124.896 119.600 -0.727 0.000 2.266 192 M HA 0.223 4.703 4.480 -0.001 0.000 0.340 192 M C 0.737 176.883 176.300 -0.255 0.000 1.486 192 M CA -0.110 54.895 55.300 -0.492 0.000 1.209 192 M CB 0.473 32.919 32.600 -0.258 0.000 1.714 192 M HN 0.938 nan 8.290 nan 0.000 0.459 193 T N 1.995 116.441 114.554 -0.180 0.000 2.813 193 T HA 0.398 4.747 4.350 -0.001 0.000 0.297 193 T C 1.191 175.835 174.700 -0.094 0.000 1.036 193 T CA -0.253 61.780 62.100 -0.112 0.000 1.044 193 T CB 1.254 70.082 68.868 -0.068 0.000 0.993 193 T HN 0.727 nan 8.240 nan 0.000 0.535 194 A N 0.910 123.681 122.820 -0.081 0.000 1.933 194 A HA -0.050 4.270 4.320 -0.001 0.000 0.218 194 A C 2.198 179.736 177.584 -0.077 0.000 1.175 194 A CA 1.666 53.657 52.037 -0.077 0.000 0.628 194 A CB -1.008 17.954 19.000 -0.063 0.000 0.814 194 A HN 0.916 nan 8.150 nan 0.000 0.444 195 E N 0.482 120.641 120.200 -0.068 0.000 2.077 195 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 195 E C 1.543 178.086 176.600 -0.095 0.000 0.989 195 E CA 1.320 57.675 56.400 -0.074 0.000 0.800 195 E CB -0.268 29.399 29.700 -0.055 0.000 0.746 195 E HN 0.564 nan 8.360 nan 0.000 0.452 196 D N -0.381 119.972 120.400 -0.077 0.000 2.104 196 D HA -0.128 4.512 4.640 -0.001 0.000 0.194 196 D C 1.940 178.155 176.300 -0.143 0.000 0.994 196 D CA 0.885 54.831 54.000 -0.089 0.000 0.830 196 D CB -0.294 40.505 40.800 -0.003 0.000 0.959 196 D HN 0.030 nan 8.370 nan 0.000 0.452 197 V N 1.342 121.182 119.914 -0.124 0.000 2.295 197 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 197 V C 1.847 177.867 176.094 -0.124 0.000 1.049 197 V CA 1.700 63.918 62.300 -0.136 0.000 1.024 197 V CB -0.446 31.299 31.823 -0.129 0.000 0.648 197 V HN 0.090 nan 8.190 nan 0.000 0.447 198 D N -0.141 120.194 120.400 -0.109 0.000 2.190 198 D HA -0.171 4.468 4.640 -0.001 0.000 0.200 198 D C 2.097 178.330 176.300 -0.112 0.000 0.992 198 D CA 1.102 55.049 54.000 -0.089 0.000 0.854 198 D CB -0.168 40.579 40.800 -0.089 0.000 0.936 198 D HN 0.306 nan 8.370 nan 0.000 0.462 199 L N 0.712 121.810 121.223 -0.208 0.000 2.027 199 L HA -0.163 4.177 4.340 -0.001 0.000 0.206 199 L C 2.671 179.348 176.870 -0.322 0.000 1.074 199 L CA 1.827 56.451 54.840 -0.360 0.000 0.745 199 L CB -0.775 40.866 42.059 -0.696 0.000 0.898 199 L HN 0.209 nan 8.230 nan 0.000 0.433 200 T N -1.984 112.412 114.554 -0.263 0.000 2.788 200 T HA -0.206 4.143 4.350 -0.001 0.000 0.268 200 T C 1.779 176.578 174.700 0.164 0.000 1.044 200 T CA 1.079 63.197 62.100 0.031 0.000 1.139 200 T CB -0.682 68.218 68.868 0.053 0.000 0.867 200 T HN 0.314 nan 8.240 nan 0.000 0.454 201 L N 0.944 122.219 121.223 0.086 0.000 2.549 201 L HA 0.155 4.495 4.340 -0.001 0.000 0.229 201 L C 1.756 178.722 176.870 0.160 0.000 1.158 201 L CA 0.632 55.549 54.840 0.128 0.000 0.842 201 L CB -0.529 41.572 42.059 0.069 0.000 0.952 201 L HN 0.318 nan 8.230 nan 0.000 0.452 202 N N -1.428 117.382 118.700 0.183 0.000 2.282 202 N HA -0.029 4.711 4.740 -0.001 0.000 0.240 202 N C 0.982 176.690 175.510 0.330 0.000 1.182 202 N CA -0.104 53.064 53.050 0.198 0.000 0.874 202 N CB 0.399 38.956 38.487 0.117 0.000 1.126 202 N HN 0.347 nan 8.380 nan 0.000 0.516 203 W N 2.059 123.483 121.300 0.207 0.000 2.355 203 W HA 0.002 4.661 4.660 -0.001 0.000 0.309 203 W C 2.097 178.684 176.519 0.114 0.000 1.206 203 W CA 1.796 59.275 57.345 0.223 0.000 1.284 203 W CB -0.662 28.928 29.460 0.218 0.000 1.145 203 W HN 0.069 nan 8.180 nan 0.000 0.502 204 G N 0.236 109.097 108.800 0.102 0.000 2.459 204 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.217 204 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.217 204 G C 1.723 176.581 174.900 -0.070 0.000 1.183 204 G CA 1.170 46.210 45.100 -0.099 0.000 0.776 204 G HN 0.242 nan 8.290 nan 0.000 0.552 205 R N -0.406 120.110 120.500 0.028 0.000 2.096 205 R HA 0.053 4.393 4.340 -0.001 0.000 0.235 205 R C 2.710 179.036 176.300 0.043 0.000 1.127 205 R CA 0.916 57.039 56.100 0.039 0.000 0.968 205 R CB -0.420 29.922 30.300 0.069 0.000 0.861 205 R HN 0.342 nan 8.270 nan 0.000 0.440 206 L N -0.102 121.168 121.223 0.079 0.000 2.027 206 L HA -0.160 4.180 4.340 -0.001 0.000 0.206 206 L C 2.373 179.256 176.870 0.021 0.000 1.074 206 L CA 1.218 56.122 54.840 0.106 0.000 0.745 206 L CB -0.278 41.921 42.059 0.233 0.000 0.898 206 L HN 0.100 nan 8.230 nan 0.000 0.433 207 S N -1.152 114.487 115.700 -0.102 0.000 2.400 207 S HA -0.209 4.261 4.470 -0.001 0.000 0.232 207 S C 2.181 176.705 174.600 -0.126 0.000 1.025 207 S CA 1.562 59.641 58.200 -0.202 0.000 0.993 207 S CB -0.176 62.741 63.200 -0.471 0.000 0.808 207 S HN 0.404 nan 8.310 nan 0.000 0.478 208 S N 0.461 116.107 115.700 -0.091 0.000 2.362 208 S HA -0.009 4.460 4.470 -0.001 0.000 0.221 208 S C 1.887 176.480 174.600 -0.011 0.000 1.032 208 S CA 0.950 59.118 58.200 -0.053 0.000 0.973 208 S CB -0.230 62.947 63.200 -0.039 0.000 0.849 208 S HN 0.308 nan 8.310 nan 0.000 0.465 209 V N 2.278 122.202 119.914 0.016 0.000 2.379 209 V HA -0.038 4.082 4.120 -0.001 0.000 0.245 209 V C 2.350 178.469 176.094 0.041 0.000 1.044 209 V CA 1.366 63.691 62.300 0.042 0.000 1.036 209 V CB -0.668 31.199 31.823 0.073 0.000 0.664 209 V HN 0.446 nan 8.190 nan 0.000 0.453 210 L N 0.784 122.029 121.223 0.038 0.000 2.129 210 L HA -0.141 4.199 4.340 -0.001 0.000 0.212 210 L C 0.140 177.027 176.870 0.028 0.000 1.087 210 L CA 1.754 56.614 54.840 0.034 0.000 0.757 210 L CB -1.683 40.379 42.059 0.004 0.000 0.896 210 L HN 0.410 nan 8.230 nan 0.000 0.434 211 P HA -0.113 nan 4.420 nan 0.000 0.229 211 P C 0.461 177.726 177.300 -0.057 0.000 1.160 211 P CA 1.078 64.180 63.100 0.005 0.000 0.777 211 P CB 0.002 31.710 31.700 0.014 0.000 0.814 212 D N -1.395 118.962 120.400 -0.073 0.000 2.378 212 D HA -0.069 4.570 4.640 -0.001 0.000 0.227 212 D C 0.443 176.463 176.300 -0.466 0.000 1.012 212 D CA 0.234 54.126 54.000 -0.180 0.000 0.905 212 D CB -0.910 39.866 40.800 -0.039 0.000 0.895 212 D HN 0.220 nan 8.370 nan 0.000 0.532 213 Y N 0.740 120.784 120.300 -0.427 0.000 2.442 213 Y HA 0.080 4.629 4.550 -0.001 0.000 0.330 213 Y C 0.101 175.703 175.900 -0.497 0.000 1.129 213 Y CA 0.564 58.458 58.100 -0.345 0.000 1.365 213 Y CB 0.187 38.555 38.460 -0.152 0.000 1.233 213 Y HN 0.053 nan 8.280 nan 0.000 0.529 214 H N 3.525 122.139 119.070 -0.759 0.000 3.038 214 H HA 0.291 4.846 4.556 -0.001 0.000 0.223 214 H C 0.670 175.635 175.328 -0.605 0.000 1.400 214 H CA -0.095 55.658 56.048 -0.491 0.000 1.153 214 H CB 0.548 30.178 29.762 -0.220 0.000 2.234 214 H HN 0.952 nan 8.280 nan 0.000 0.541 215 G N 1.210 109.384 108.800 -1.043 0.000 2.142 215 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.225 215 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.225 215 G C -0.024 174.707 174.900 -0.282 0.000 1.015 215 G CA -0.444 44.386 45.100 -0.449 0.000 0.716 215 G HN 0.362 nan 8.290 nan 0.000 0.508 216 Q N 0.048 119.622 119.800 -0.377 0.000 2.443 216 Q HA 0.453 4.792 4.340 -0.001 0.000 0.232 216 Q C 1.279 177.319 176.000 0.066 0.000 1.026 216 Q CA 0.001 55.755 55.803 -0.081 0.000 0.924 216 Q CB 0.660 29.373 28.738 -0.042 0.000 1.256 216 Q HN 0.212 nan 8.270 nan 0.000 0.519 217 D N -0.413 120.014 120.400 0.046 0.000 2.097 217 D HA -0.079 4.560 4.640 -0.001 0.000 0.195 217 D C 0.207 176.557 176.300 0.084 0.000 0.989 217 D CA 1.479 55.516 54.000 0.060 0.000 0.827 217 D CB 0.076 40.895 40.800 0.031 0.000 0.966 217 D HN 0.506 nan 8.370 nan 0.000 0.456 218 S N -1.200 114.537 115.700 0.061 0.000 2.618 218 S HA 0.633 5.103 4.470 -0.001 0.000 0.277 218 S C -0.891 173.714 174.600 0.008 0.000 1.138 218 S CA -0.947 57.277 58.200 0.041 0.000 0.844 218 S CB 2.679 65.859 63.200 -0.032 0.000 1.127 218 S HN -0.155 nan 8.310 nan 0.000 0.474 219 V N 1.987 121.908 119.914 0.012 0.000 2.483 219 V HA 0.605 4.725 4.120 -0.001 0.000 0.297 219 V C -0.692 175.288 176.094 -0.189 0.000 1.027 219 V CA -0.683 61.605 62.300 -0.021 0.000 0.855 219 V CB 1.496 33.417 31.823 0.164 0.000 0.995 219 V HN 0.892 nan 8.190 nan 0.000 0.424 220 R N 3.891 124.140 120.500 -0.417 0.000 2.439 220 R HA 0.766 5.105 4.340 -0.001 0.000 0.310 220 R C -1.583 174.580 176.300 -0.229 0.000 0.955 220 R CA -0.652 55.132 56.100 -0.526 0.000 0.853 220 R CB 2.350 31.940 30.300 -1.185 0.000 1.171 220 R HN 0.433 nan 8.270 nan 0.000 0.449 221 V N 2.308 122.155 119.914 -0.112 0.000 2.488 221 V HA 0.451 4.570 4.120 -0.001 0.000 0.293 221 V C 0.797 176.906 176.094 0.025 0.000 1.027 221 V CA 0.043 62.362 62.300 0.031 0.000 0.862 221 V CB 1.269 33.117 31.823 0.042 0.000 1.008 221 V HN 1.100 nan 8.190 nan 0.000 0.428 222 G N 5.772 114.629 108.800 0.096 0.000 2.574 222 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.286 222 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.286 222 G C 0.620 175.533 174.900 0.021 0.000 1.212 222 G CA 0.746 45.883 45.100 0.061 0.000 0.979 222 G HN 0.699 nan 8.290 nan 0.000 0.557 223 R N -0.237 120.253 120.500 -0.017 0.000 2.313 223 R HA 0.227 4.566 4.340 -0.001 0.000 0.199 223 R C 0.751 176.980 176.300 -0.119 0.000 0.958 223 R CA 0.076 56.147 56.100 -0.047 0.000 1.047 223 R CB 0.048 30.323 30.300 -0.042 0.000 0.955 223 R HN 0.340 nan 8.270 nan 0.000 0.481 224 I N 0.589 121.057 120.570 -0.170 0.000 2.395 224 I HA 0.113 4.283 4.170 -0.001 0.000 0.289 224 I C 0.190 176.022 176.117 -0.476 0.000 1.023 224 I CA 0.046 61.142 61.300 -0.339 0.000 1.350 224 I CB 1.445 39.225 38.000 -0.367 0.000 1.409 224 I HN -0.134 nan 8.210 nan 0.000 0.507 225 S N 6.597 121.942 115.700 -0.592 0.000 2.614 225 S HA 0.675 5.145 4.470 -0.001 0.000 0.288 225 S C -1.194 173.095 174.600 -0.519 0.000 1.137 225 S CA -0.408 57.490 58.200 -0.504 0.000 0.992 225 S CB 0.599 63.637 63.200 -0.270 0.000 1.026 225 S HN 0.215 nan 8.310 nan 0.000 0.486 226 F N 2.614 122.509 119.950 -0.092 0.000 2.458 226 F HA 0.535 5.061 4.527 -0.000 0.000 0.336 226 F C 1.383 177.145 175.800 -0.064 0.000 1.114 226 F CA -0.905 57.053 58.000 -0.070 0.000 0.987 226 F CB 1.737 40.692 39.000 -0.075 0.000 1.130 226 F HN 0.711 nan 8.300 nan 0.000 0.458 227 G N 0.711 109.607 108.800 0.160 0.000 2.494 227 G HA2 0.263 4.223 3.960 -0.001 0.000 0.216 227 G HA3 0.263 4.223 3.960 -0.001 0.000 0.216 227 G C 0.136 175.080 174.900 0.072 0.000 1.140 227 G CA 0.814 45.961 45.100 0.078 0.000 0.801 227 G HN 0.674 nan 8.290 nan 0.000 0.536 228 S N -1.755 113.988 115.700 0.072 0.000 2.636 228 S HA 0.358 4.827 4.470 -0.001 0.000 0.268 228 S C 0.540 175.119 174.600 -0.035 0.000 1.159 228 S CA -0.436 57.787 58.200 0.040 0.000 0.815 228 S CB 0.812 64.029 63.200 0.028 0.000 1.130 228 S HN -0.005 nan 8.310 nan 0.000 0.471 229 I N 2.103 122.644 120.570 -0.047 0.000 2.264 229 I HA -0.130 4.039 4.170 -0.001 0.000 0.248 229 I C 1.638 177.656 176.117 -0.164 0.000 1.111 229 I CA 1.759 62.968 61.300 -0.151 0.000 1.382 229 I CB -1.277 36.696 38.000 -0.047 0.000 1.060 229 I HN 0.771 nan 8.210 nan 0.000 0.418 230 N N 0.175 118.820 118.700 -0.092 0.000 2.270 230 N HA -0.022 4.718 4.740 -0.001 0.000 0.181 230 N C 1.857 177.305 175.510 -0.103 0.000 1.016 230 N CA 0.996 53.995 53.050 -0.084 0.000 0.870 230 N CB -0.289 38.174 38.487 -0.039 0.000 0.979 230 N HN 0.423 nan 8.380 nan 0.000 0.431 231 A N 0.930 123.697 122.820 -0.088 0.000 1.969 231 A HA -0.040 4.280 4.320 -0.001 0.000 0.218 231 A C 2.054 179.455 177.584 -0.304 0.000 1.169 231 A CA 0.841 52.847 52.037 -0.052 0.000 0.635 231 A CB -0.508 18.556 19.000 0.107 0.000 0.810 231 A HN 0.180 nan 8.150 nan 0.000 0.445 232 I N -0.436 119.795 120.570 -0.566 0.000 2.163 232 I HA -0.225 3.945 4.170 -0.001 0.000 0.240 232 I C 2.196 177.992 176.117 -0.535 0.000 1.081 232 I CA 1.143 61.845 61.300 -0.997 0.000 1.353 232 I CB -0.391 37.134 38.000 -0.792 0.000 1.054 232 I HN 0.236 nan 8.210 nan 0.000 0.407 233 L N 0.603 121.636 121.223 -0.318 0.000 2.275 233 L HA -0.085 4.255 4.340 -0.001 0.000 0.215 233 L C 2.431 179.229 176.870 -0.121 0.000 1.119 233 L CA 1.061 55.789 54.840 -0.187 0.000 0.790 233 L CB -0.863 41.113 42.059 -0.139 0.000 0.919 233 L HN 0.336 nan 8.230 nan 0.000 0.443 234 G N -1.859 106.871 108.800 -0.117 0.000 2.650 234 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.214 234 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.214 234 G C 1.677 176.573 174.900 -0.006 0.000 1.136 234 G CA 0.710 45.782 45.100 -0.046 0.000 0.789 234 G HN 0.264 nan 8.290 nan 0.000 0.536 235 S N -1.334 114.347 115.700 -0.032 0.000 2.691 235 S HA 0.273 4.743 4.470 -0.001 0.000 0.241 235 S C 0.562 175.283 174.600 0.201 0.000 1.077 235 S CA -0.080 58.171 58.200 0.086 0.000 0.900 235 S CB 0.367 63.668 63.200 0.168 0.000 0.805 235 S HN -0.035 nan 8.310 nan 0.000 0.529 236 V N 1.841 121.818 119.914 0.105 0.000 2.435 236 V HA 0.733 4.852 4.120 -0.001 0.000 0.290 236 V C 0.554 176.661 176.094 0.022 0.000 1.030 236 V CA -0.023 62.392 62.300 0.191 0.000 0.881 236 V CB 1.277 33.206 31.823 0.177 0.000 0.983 236 V HN 0.384 nan 8.190 nan 0.000 0.445 237 A N 4.469 127.274 122.820 -0.025 0.000 2.259 237 A HA 0.604 4.923 4.320 -0.001 0.000 0.213 237 A C -0.029 177.519 177.584 -0.061 0.000 1.209 237 A CA 0.305 52.306 52.037 -0.059 0.000 0.910 237 A CB 0.431 19.385 19.000 -0.075 0.000 0.946 237 A HN 0.598 nan 8.150 nan 0.000 0.497 238 L N 0.824 122.013 121.223 -0.057 0.000 2.505 238 L HA 0.606 4.945 4.340 -0.001 0.000 0.266 238 L C -0.954 176.053 176.870 0.228 0.000 0.954 238 L CA -0.584 54.269 54.840 0.023 0.000 0.852 238 L CB 1.827 43.864 42.059 -0.037 0.000 1.282 238 L HN 0.388 nan 8.230 nan 0.000 0.403 239 I N 1.314 121.980 120.570 0.161 0.000 2.957 239 I HA 0.579 4.748 4.170 -0.001 0.000 0.310 239 I C -0.787 175.271 176.117 -0.098 0.000 1.063 239 I CA -1.090 60.254 61.300 0.074 0.000 1.033 239 I CB 1.910 39.883 38.000 -0.045 0.000 1.230 239 I HN 0.476 nan 8.210 nan 0.000 0.447 240 L N 2.251 123.192 121.223 -0.470 0.000 2.472 240 L HA 0.234 4.574 4.340 -0.001 0.000 0.260 240 L C 0.390 177.138 176.870 -0.205 0.000 1.209 240 L CA -0.195 54.403 54.840 -0.402 0.000 0.817 240 L CB 0.116 41.780 42.059 -0.658 0.000 1.106 240 L HN 0.632 nan 8.230 nan 0.000 0.479 241 N N 0.481 119.115 118.700 -0.110 0.000 2.457 241 N HA 0.177 4.916 4.740 -0.001 0.000 0.250 241 N C -0.492 174.983 175.510 -0.058 0.000 0.982 241 N CA -0.335 52.697 53.050 -0.030 0.000 0.941 241 N CB 1.112 39.632 38.487 0.054 0.000 1.120 241 N HN 0.559 nan 8.380 nan 0.000 0.505 242 c N 3.656 122.196 118.600 -0.100 0.000 3.000 242 c HA 0.154 4.724 4.570 -0.001 0.000 0.286 242 c C 0.993 174.918 174.090 -0.276 0.000 1.343 242 c CA -0.614 55.599 56.329 -0.193 0.000 1.742 242 c CB -1.999 40.414 42.510 -0.162 0.000 2.200 242 c HN 0.822 nan 8.230 nan 0.000 0.621 258 P HA 0.083 nan 4.420 nan 0.000 0.261 258 P C 0.198 177.717 177.300 0.364 0.000 1.183 258 P CA 0.302 63.553 63.100 0.253 0.000 0.761 258 P CB 0.882 32.688 31.700 0.176 0.000 0.785 259 S N 2.706 118.547 115.700 0.234 0.000 2.562 259 S HA 0.094 4.564 4.470 -0.001 0.000 0.281 259 S C 1.198 175.875 174.600 0.128 0.000 1.333 259 S CA -0.412 57.892 58.200 0.172 0.000 1.052 259 S CB 0.024 63.273 63.200 0.083 0.000 0.884 259 S HN 0.358 nan 8.310 nan 0.000 0.506 260 M N 2.965 122.602 119.600 0.061 0.000 2.618 260 M HA 0.066 4.545 4.480 -0.001 0.000 0.240 260 M C 0.371 176.643 176.300 -0.046 0.000 1.123 260 M CA -0.031 55.282 55.300 0.022 0.000 1.060 260 M CB -0.437 32.158 32.600 -0.009 0.000 1.535 260 M HN 0.541 nan 8.290 nan 0.000 0.507 261 c N 2.567 121.124 118.600 -0.071 0.000 2.605 261 c HA 0.279 4.849 4.570 -0.001 0.000 0.404 261 c C -1.333 172.733 174.090 -0.040 0.000 1.284 261 c CA -1.341 54.931 56.329 -0.094 0.000 2.199 261 c CB -0.116 42.325 42.510 -0.115 0.000 2.647 261 c HN 0.298 nan 8.230 nan 0.000 0.604 262 P HA 0.162 nan 4.420 nan 0.000 0.270 262 P C -0.595 176.698 177.300 -0.012 0.000 1.223 262 P CA 0.082 63.177 63.100 -0.008 0.000 0.785 262 P CB 0.390 32.088 31.700 -0.003 0.000 0.923 263 A N 2.266 125.088 122.820 0.002 0.000 2.513 263 A HA -0.021 4.299 4.320 -0.001 0.000 0.274 263 A C 0.496 178.077 177.584 -0.004 0.000 1.115 263 A CA 0.088 52.126 52.037 0.003 0.000 0.792 263 A CB -1.121 17.886 19.000 0.011 0.000 1.053 263 A HN 0.531 nan 8.150 nan 0.000 0.515 264 D N 2.297 122.688 120.400 -0.014 0.000 4.969 264 D HA -0.054 4.586 4.640 -0.001 0.000 0.168 264 D C 1.396 177.694 176.300 -0.004 0.000 1.078 264 D CA 2.439 56.429 54.000 -0.017 0.000 0.693 264 D CB 0.081 40.871 40.800 -0.015 0.000 1.245 264 D HN 1.330 nan 8.370 nan 0.000 0.682 265 G N 3.343 112.141 108.800 -0.004 0.000 2.176 265 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.252 265 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.252 265 G C 0.911 175.817 174.900 0.009 0.000 1.024 265 G CA 0.430 45.534 45.100 0.006 0.000 0.755 265 G HN 0.636 nan 8.290 nan 0.000 0.507 266 R N -1.486 119.019 120.500 0.009 0.000 2.509 266 R HA 0.367 4.706 4.340 -0.001 0.000 0.297 266 R C -0.040 176.270 176.300 0.018 0.000 0.951 266 R CA 0.213 56.321 56.100 0.012 0.000 1.103 266 R CB 1.527 31.833 30.300 0.011 0.000 1.283 266 R HN 0.313 nan 8.270 nan 0.000 0.534 267 V N 3.462 123.386 119.914 0.017 0.000 2.439 267 V HA 0.287 4.407 4.120 -0.001 0.000 0.277 267 V C -0.643 175.468 176.094 0.029 0.000 1.008 267 V CA -0.861 61.455 62.300 0.027 0.000 0.846 267 V CB 1.267 33.105 31.823 0.025 0.000 1.031 267 V HN 0.230 nan 8.190 nan 0.000 0.441 268 R N 2.596 123.120 120.500 0.040 0.000 2.711 268 R HA 0.851 5.191 4.340 -0.001 0.000 0.284 268 R C 0.132 176.474 176.300 0.069 0.000 0.968 268 R CA -0.697 55.431 56.100 0.046 0.000 0.924 268 R CB 2.020 32.346 30.300 0.042 0.000 1.162 268 R HN 0.610 nan 8.270 nan 0.000 0.465 269 G N 2.568 111.412 108.800 0.072 0.000 2.390 269 G HA2 0.472 4.432 3.960 -0.001 0.000 0.270 269 G HA3 0.472 4.432 3.960 -0.001 0.000 0.270 269 G C -0.407 174.559 174.900 0.109 0.000 1.211 269 G CA -0.856 44.304 45.100 0.100 0.000 0.842 269 G HN 0.502 nan 8.290 nan 0.000 0.519 270 I N 1.252 121.914 120.570 0.154 0.000 2.465 270 I HA 0.287 4.457 4.170 -0.001 0.000 0.291 270 I C -0.146 176.098 176.117 0.211 0.000 1.014 270 I CA -0.526 60.868 61.300 0.156 0.000 1.093 270 I CB 2.507 40.591 38.000 0.140 0.000 1.267 270 I HN 0.289 nan 8.210 nan 0.000 0.431 271 T N 3.849 118.506 114.554 0.172 0.000 2.779 271 T HA 0.379 4.729 4.350 -0.001 0.000 0.280 271 T C -0.999 173.822 174.700 0.203 0.000 0.987 271 T CA -0.434 61.772 62.100 0.177 0.000 0.966 271 T CB 0.720 69.642 68.868 0.090 0.000 0.933 271 T HN 0.437 nan 8.240 nan 0.000 0.442 272 H N 2.848 122.028 119.070 0.184 0.000 2.924 272 H HA 0.423 4.978 4.556 -0.001 0.000 0.333 272 H C 0.106 175.518 175.328 0.140 0.000 0.979 272 H CA -0.338 55.798 56.048 0.146 0.000 1.326 272 H CB 0.537 30.383 29.762 0.140 0.000 1.600 272 H HN 0.627 nan 8.280 nan 0.000 0.520 273 N N 3.606 121.967 118.700 -0.564 0.000 2.727 273 N HA -0.246 4.494 4.740 -0.001 0.000 0.251 273 N C -0.494 174.972 175.510 -0.073 0.000 1.040 273 N CA 1.309 54.187 53.050 -0.287 0.000 0.712 273 N CB -0.750 37.631 38.487 -0.177 0.000 0.912 273 N HN 0.890 nan 8.380 nan 0.000 0.545 274 K N -1.982 118.383 120.400 -0.058 0.000 3.407 274 K HA -0.150 4.169 4.320 -0.001 0.000 0.312 274 K C -0.506 176.098 176.600 0.007 0.000 1.302 274 K CA 1.615 57.891 56.287 -0.019 0.000 0.931 274 K CB -1.436 31.056 32.500 -0.013 0.000 1.257 274 K HN 0.656 nan 8.250 nan 0.000 0.454 275 I N 1.048 121.641 120.570 0.039 0.000 2.418 275 I HA 0.245 4.415 4.170 -0.001 0.000 0.287 275 I C -0.605 175.529 176.117 0.030 0.000 1.008 275 I CA -1.272 60.029 61.300 0.003 0.000 1.104 275 I CB 1.444 39.446 38.000 0.002 0.000 1.264 275 I HN -0.105 nan 8.210 nan 0.000 0.438 276 L N 7.348 128.549 121.223 -0.037 0.000 2.260 276 L HA 0.440 4.779 4.340 -0.001 0.000 0.289 276 L C -1.381 175.462 176.870 -0.045 0.000 1.057 276 L CA 0.087 54.948 54.840 0.034 0.000 0.811 276 L CB 0.090 42.194 42.059 0.076 0.000 1.184 276 L HN 0.434 nan 8.230 nan 0.000 0.429 277 W N 3.063 124.405 121.300 0.071 0.000 2.578 277 W HA 0.427 5.087 4.660 -0.000 0.000 0.353 277 W C -0.326 176.221 176.519 0.047 0.000 1.088 277 W CA -0.548 56.830 57.345 0.056 0.000 1.235 277 W CB 1.298 30.788 29.460 0.050 0.000 1.362 277 W HN 0.685 nan 8.180 nan 0.000 0.592 278 D N -0.778 119.830 120.400 0.346 0.000 2.210 278 D HA 0.217 4.857 4.640 -0.001 0.000 0.249 278 D C 0.967 177.380 176.300 0.189 0.000 1.062 278 D CA -0.441 53.681 54.000 0.202 0.000 0.891 278 D CB 1.773 42.663 40.800 0.150 0.000 1.186 278 D HN 0.271 nan 8.370 nan 0.000 0.432 279 S N 1.609 117.378 115.700 0.115 0.000 2.423 279 S HA -0.165 4.304 4.470 -0.001 0.000 0.231 279 S C 1.731 176.348 174.600 0.030 0.000 1.014 279 S CA 0.608 58.845 58.200 0.062 0.000 0.965 279 S CB -0.439 62.788 63.200 0.044 0.000 0.785 279 S HN 0.414 nan 8.310 nan 0.000 0.495 280 S N 1.798 117.524 115.700 0.044 0.000 2.355 280 S HA -0.069 4.401 4.470 -0.001 0.000 0.222 280 S C 2.095 176.709 174.600 0.022 0.000 1.031 280 S CA 1.690 59.907 58.200 0.028 0.000 0.993 280 S CB -0.844 62.380 63.200 0.039 0.000 0.859 280 S HN 0.726 nan 8.310 nan 0.000 0.453 281 T N 2.873 117.465 114.554 0.063 0.000 2.708 281 T HA 0.013 4.363 4.350 -0.001 0.000 0.266 281 T C 1.762 176.424 174.700 -0.064 0.000 1.037 281 T CA 0.854 62.993 62.100 0.064 0.000 1.146 281 T CB -0.430 68.567 68.868 0.216 0.000 0.865 281 T HN 0.197 nan 8.240 nan 0.000 0.435 282 L N 0.578 121.725 121.223 -0.126 0.000 2.042 282 L HA -0.105 4.235 4.340 -0.001 0.000 0.210 282 L C 2.902 179.637 176.870 -0.224 0.000 1.076 282 L CA 1.714 56.343 54.840 -0.352 0.000 0.749 282 L CB -1.024 40.832 42.059 -0.339 0.000 0.893 282 L HN 0.415 nan 8.230 nan 0.000 0.432 283 G N -0.985 107.743 108.800 -0.120 0.000 2.418 283 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.217 283 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.217 283 G C 1.679 176.532 174.900 -0.079 0.000 1.158 283 G CA 0.728 45.775 45.100 -0.088 0.000 0.771 283 G HN 0.510 nan 8.290 nan 0.000 0.545 284 A N 1.040 123.822 122.820 -0.063 0.000 2.015 284 A HA 0.073 4.393 4.320 -0.001 0.000 0.219 284 A C 2.315 179.862 177.584 -0.061 0.000 1.163 284 A CA 1.373 53.382 52.037 -0.047 0.000 0.646 284 A CB -0.376 18.610 19.000 -0.023 0.000 0.806 284 A HN 0.761 nan 8.150 nan 0.000 0.448 285 I N -4.129 116.382 120.570 -0.097 0.000 3.793 285 I HA 0.237 4.407 4.170 -0.001 0.000 0.315 285 I C 1.133 177.183 176.117 -0.112 0.000 1.275 285 I CA 0.431 61.672 61.300 -0.099 0.000 1.214 285 I CB 0.008 37.936 38.000 -0.121 0.000 1.018 285 I HN 0.094 nan 8.210 nan 0.000 0.439 286 L N 0.852 122.001 121.223 -0.123 0.000 2.592 286 L HA 0.307 4.646 4.340 -0.001 0.000 0.227 286 L C 0.883 177.705 176.870 -0.080 0.000 1.127 286 L CA 0.081 54.851 54.840 -0.116 0.000 0.884 286 L CB 0.087 42.063 42.059 -0.139 0.000 1.065 286 L HN 0.274 nan 8.230 nan 0.000 0.457 287 M N 1.347 120.909 119.600 -0.064 0.000 2.383 287 M HA 0.156 4.635 4.480 -0.001 0.000 0.337 287 M C -0.338 175.938 176.300 -0.040 0.000 1.422 287 M CA 0.259 55.531 55.300 -0.047 0.000 1.333 287 M CB 0.246 32.823 32.600 -0.039 0.000 1.488 287 M HN 0.008 nan 8.290 nan 0.000 0.454 288 R N 2.303 122.780 120.500 -0.038 0.000 2.312 288 R HA 0.474 4.814 4.340 -0.001 0.000 0.311 288 R C -0.161 176.124 176.300 -0.025 0.000 1.004 288 R CA -0.656 55.426 56.100 -0.031 0.000 0.902 288 R CB 1.491 31.773 30.300 -0.031 0.000 1.073 288 R HN 0.547 nan 8.270 nan 0.000 0.457 289 R N 0.000 120.488 120.500 -0.020 0.000 2.786 289 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 289 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 289 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 289 R HN 0.000 nan 8.270 nan 0.000 0.535