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 2qsu_1_A DATA FIRST_RESID 21 DATA SEQUENCE EILRPISSVV FVIAMQAEAL PLVNKFGLSE TTDSPLGKGL PWVLYHGVHK DATA SEQUENCE DLRINVVCPG RDAALGIDSV GTVPASLITF ASIQALKPDI IINAGTCGGF DATA SEQUENCE KVKGANIGDV FLVSDVVFHD RRIPIPMFDL YGVGLRQAFS TPNLLKELNL DATA SEQUENCE KIGRLSTGDS LDMSTQDETL IIANDATLKD MEGAAVAYVA DLLKIPVVFL DATA SEQUENCE KAVTDLVDGD KPTAEEFLQN LTVVTAALEG TATKVINFIN GRNLSDL 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.597 176.600 -0.006 0.000 1.382 21 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 21 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 22 I N 2.213 122.779 120.570 -0.006 0.000 2.359 22 I HA 0.284 4.022 4.170 -0.721 0.000 0.294 22 I C -0.091 176.022 176.117 -0.006 0.000 0.987 22 I CA -0.569 60.729 61.300 -0.005 0.000 1.225 22 I CB 0.835 38.832 38.000 -0.005 0.000 1.366 22 I HN 0.253 nan 8.210 nan 0.000 0.466 23 L N 6.872 128.093 121.223 -0.004 0.000 2.439 23 L HA 0.418 4.325 4.340 -0.721 0.000 0.269 23 L C 0.421 177.287 176.870 -0.007 0.000 1.179 23 L CA 0.090 54.927 54.840 -0.005 0.000 0.828 23 L CB 0.280 42.340 42.059 0.003 0.000 1.106 23 L HN 0.712 nan 8.230 nan 0.000 0.467 24 R N 1.691 122.183 120.500 -0.012 0.000 2.762 24 R HA 0.606 4.513 4.340 -0.721 0.000 0.271 24 R C -3.025 173.264 176.300 -0.019 0.000 1.038 24 R CA -1.824 54.267 56.100 -0.014 0.000 0.906 24 R CB 0.670 30.960 30.300 -0.016 0.000 1.259 24 R HN 0.167 nan 8.270 nan 0.000 0.457 25 P HA 0.188 nan 4.420 nan 0.000 0.271 25 P C -0.273 177.009 177.300 -0.030 0.000 1.216 25 P CA -0.220 62.865 63.100 -0.025 0.000 0.771 25 P CB 0.326 32.010 31.700 -0.027 0.000 0.864 26 I N 1.670 122.218 120.570 -0.036 0.000 2.996 26 I HA -0.189 3.549 4.170 -0.721 0.000 0.310 26 I C 1.545 177.639 176.117 -0.039 0.000 1.225 26 I CA 1.132 62.404 61.300 -0.046 0.000 1.442 26 I CB 0.095 38.066 38.000 -0.049 0.000 1.334 26 I HN 0.472 nan 8.210 nan 0.000 0.550 27 S N 2.489 118.165 115.700 -0.041 0.000 2.599 27 S HA 0.157 4.195 4.470 -0.721 0.000 0.236 27 S C 0.521 175.101 174.600 -0.034 0.000 1.077 27 S CA 0.217 58.398 58.200 -0.031 0.000 0.906 27 S CB 0.382 63.568 63.200 -0.024 0.000 0.804 27 S HN 0.696 nan 8.310 nan 0.000 0.497 28 S N 0.389 116.063 115.700 -0.044 0.000 2.549 28 S HA 0.778 4.816 4.470 -0.721 0.000 0.280 28 S C -1.117 173.444 174.600 -0.065 0.000 1.109 28 S CA -0.546 57.626 58.200 -0.047 0.000 0.905 28 S CB 1.914 65.098 63.200 -0.027 0.000 1.081 28 S HN 0.875 nan 8.310 nan 0.000 0.477 29 V N 2.646 122.524 119.914 -0.060 0.000 2.789 29 V HA 0.871 4.559 4.120 -0.721 0.000 0.311 29 V C -0.774 175.301 176.094 -0.032 0.000 1.073 29 V CA -0.371 61.879 62.300 -0.084 0.000 0.921 29 V CB 1.782 33.542 31.823 -0.106 0.000 1.009 29 V HN 1.549 nan 8.190 nan 0.000 0.426 30 V N 4.427 124.297 119.914 -0.073 0.000 2.459 30 V HA 0.705 4.393 4.120 -0.721 0.000 0.295 30 V C -0.922 175.136 176.094 -0.060 0.000 1.029 30 V CA -0.532 61.773 62.300 0.009 0.000 0.874 30 V CB 1.369 33.192 31.823 -0.000 0.000 0.985 30 V HN 0.683 nan 8.190 nan 0.000 0.438 31 F N 3.736 123.650 119.950 -0.061 0.000 2.404 31 F HA 0.639 4.733 4.527 -0.721 0.000 0.345 31 F C 0.416 176.199 175.800 -0.027 0.000 1.110 31 F CA -0.621 57.350 58.000 -0.048 0.000 1.130 31 F CB 1.851 40.832 39.000 -0.031 0.000 1.129 31 F HN 0.373 nan 8.300 nan 0.000 0.500 32 V N 5.831 125.809 119.914 0.107 0.000 2.311 32 V HA 0.384 4.071 4.120 -0.721 0.000 0.275 32 V C -0.073 176.082 176.094 0.102 0.000 1.022 32 V CA -0.526 61.814 62.300 0.065 0.000 0.830 32 V CB 0.806 32.629 31.823 0.001 0.000 1.012 32 V HN 0.522 nan 8.190 nan 0.000 0.452 33 I N 3.785 124.423 120.570 0.113 0.000 2.411 33 I HA 0.436 4.174 4.170 -0.721 0.000 0.284 33 I C 1.197 177.366 176.117 0.086 0.000 1.012 33 I CA -0.511 60.856 61.300 0.111 0.000 1.119 33 I CB 1.928 39.998 38.000 0.118 0.000 1.261 33 I HN 0.604 nan 8.210 nan 0.000 0.448 34 A N 7.385 130.250 122.820 0.075 0.000 1.930 34 A HA 0.083 3.970 4.320 -0.721 0.000 0.217 34 A C 1.097 178.725 177.584 0.073 0.000 1.175 34 A CA 1.112 53.188 52.037 0.065 0.000 0.627 34 A CB 0.007 19.044 19.000 0.061 0.000 0.815 34 A HN 0.585 nan 8.150 nan 0.000 0.443 35 M N 0.052 119.696 119.600 0.074 0.000 2.129 35 M HA 0.223 4.270 4.480 -0.721 0.000 0.348 35 M C 0.653 176.999 176.300 0.076 0.000 1.116 35 M CA -0.146 55.197 55.300 0.072 0.000 1.022 35 M CB 0.966 33.604 32.600 0.063 0.000 1.599 35 M HN 0.484 nan 8.290 nan 0.000 0.449 36 Q N 2.445 122.298 119.800 0.089 0.000 2.291 36 Q HA -0.102 3.806 4.340 -0.721 0.000 0.206 36 Q C 1.584 177.621 176.000 0.062 0.000 0.976 36 Q CA 1.749 57.614 55.803 0.105 0.000 0.875 36 Q CB 0.325 29.143 28.738 0.132 0.000 0.927 36 Q HN 0.896 nan 8.270 nan 0.000 0.450 37 A N 0.344 123.193 122.820 0.048 0.000 1.968 37 A HA -0.151 3.737 4.320 -0.721 0.000 0.217 37 A C 1.591 179.179 177.584 0.006 0.000 1.169 37 A CA 1.118 53.170 52.037 0.024 0.000 0.638 37 A CB -0.193 18.825 19.000 0.031 0.000 0.812 37 A HN 0.399 nan 8.150 nan 0.000 0.446 38 E N -0.439 119.772 120.200 0.020 0.000 2.347 38 E HA 0.032 3.949 4.350 -0.721 0.000 0.196 38 E C 1.918 178.510 176.600 -0.014 0.000 1.008 38 E CA 0.625 57.032 56.400 0.012 0.000 0.852 38 E CB -0.088 29.634 29.700 0.037 0.000 0.783 38 E HN 0.641 nan 8.360 nan 0.000 0.505 39 A N 0.199 123.001 122.820 -0.030 0.000 1.997 39 A HA -0.010 3.878 4.320 -0.721 0.000 0.212 39 A C 1.832 179.295 177.584 -0.202 0.000 1.178 39 A CA 0.167 52.145 52.037 -0.098 0.000 0.698 39 A CB 0.002 18.972 19.000 -0.050 0.000 0.842 39 A HN 0.083 nan 8.150 nan 0.000 0.458 40 L N 0.311 121.433 121.223 -0.169 0.000 2.042 40 L HA -0.092 3.816 4.340 -0.721 0.000 0.210 40 L C -0.660 176.108 176.870 -0.169 0.000 1.076 40 L CA 2.193 56.915 54.840 -0.198 0.000 0.749 40 L CB -1.725 40.271 42.059 -0.104 0.000 0.893 40 L HN 0.209 nan 8.230 nan 0.000 0.432 41 P HA -0.120 nan 4.420 nan 0.000 0.221 41 P C 1.970 179.192 177.300 -0.130 0.000 1.150 41 P CA 0.786 63.819 63.100 -0.111 0.000 0.800 41 P CB 0.118 31.769 31.700 -0.082 0.000 0.787 42 L N -1.079 120.062 121.223 -0.138 0.000 2.179 42 L HA -0.045 3.862 4.340 -0.721 0.000 0.208 42 L C 2.170 178.990 176.870 -0.083 0.000 1.096 42 L CA 1.427 56.200 54.840 -0.111 0.000 0.779 42 L CB -0.922 41.011 42.059 -0.211 0.000 0.922 42 L HN -0.204 nan 8.230 nan 0.000 0.443 43 V N -0.033 119.763 119.914 -0.198 0.000 2.323 43 V HA -0.224 3.463 4.120 -0.721 0.000 0.244 43 V C 2.289 178.315 176.094 -0.114 0.000 1.041 43 V CA 1.668 63.837 62.300 -0.217 0.000 1.025 43 V CB -0.679 30.836 31.823 -0.514 0.000 0.656 43 V HN 0.489 nan 8.190 nan 0.000 0.451 44 N N 0.541 119.162 118.700 -0.132 0.000 2.084 44 N HA -0.201 4.106 4.740 -0.721 0.000 0.190 44 N C 1.848 177.271 175.510 -0.145 0.000 1.030 44 N CA 1.480 54.465 53.050 -0.107 0.000 0.849 44 N CB -0.411 38.015 38.487 -0.102 0.000 1.012 44 N HN 0.358 nan 8.380 nan 0.000 0.423 45 K N 0.363 120.629 120.400 -0.223 0.000 2.160 45 K HA -0.050 3.837 4.320 -0.721 0.000 0.206 45 K C 0.983 177.208 176.600 -0.624 0.000 1.047 45 K CA 1.234 57.256 56.287 -0.442 0.000 0.930 45 K CB -0.222 31.937 32.500 -0.569 0.000 0.720 45 K HN 0.114 nan 8.250 nan 0.000 0.450 46 F N -0.862 119.019 119.950 -0.115 0.000 2.678 46 F HA 0.320 4.415 4.527 -0.721 0.000 0.305 46 F C 1.134 176.917 175.800 -0.029 0.000 1.090 46 F CA 0.155 58.104 58.000 -0.085 0.000 1.272 46 F CB 0.671 39.589 39.000 -0.137 0.000 1.060 46 F HN 0.149 nan 8.300 nan 0.000 0.576 47 G N 1.910 110.755 108.800 0.074 0.000 2.273 47 G HA2 -0.301 3.226 3.960 -0.721 0.000 0.280 47 G HA3 -0.301 3.226 3.960 -0.721 0.000 0.280 47 G C 0.138 175.098 174.900 0.099 0.000 1.047 47 G CA -0.085 45.056 45.100 0.069 0.000 0.869 47 G HN 0.296 nan 8.290 nan 0.000 0.502 48 L N -0.037 121.245 121.223 0.098 0.000 2.436 48 L HA 0.593 4.501 4.340 -0.721 0.000 0.265 48 L C 0.949 177.913 176.870 0.156 0.000 1.168 48 L CA -0.015 54.896 54.840 0.118 0.000 0.815 48 L CB 1.547 43.661 42.059 0.092 0.000 1.109 48 L HN 0.288 nan 8.230 nan 0.000 0.462 49 S N 1.033 116.856 115.700 0.205 0.000 2.502 49 S HA 0.183 4.220 4.470 -0.721 0.000 0.304 49 S C -0.472 174.269 174.600 0.236 0.000 1.097 49 S CA -0.829 57.492 58.200 0.201 0.000 1.045 49 S CB 1.333 64.617 63.200 0.140 0.000 1.019 49 S HN 0.637 nan 8.310 nan 0.000 0.481 50 E N 3.376 123.715 120.200 0.231 0.000 2.406 50 E HA 0.089 4.006 4.350 -0.721 0.000 0.258 50 E C 0.241 176.838 176.600 -0.005 0.000 1.043 50 E CA -0.143 56.268 56.400 0.019 0.000 0.929 50 E CB 0.345 30.044 29.700 -0.002 0.000 0.969 50 E HN 0.701 nan 8.360 nan 0.000 0.462 51 T N 1.842 116.371 114.554 -0.042 0.000 2.916 51 T HA 0.042 3.960 4.350 -0.721 0.000 0.303 51 T C 1.122 175.802 174.700 -0.034 0.000 1.025 51 T CA 0.000 62.086 62.100 -0.023 0.000 1.142 51 T CB 1.383 70.236 68.868 -0.024 0.000 0.947 51 T HN 0.560 nan 8.240 nan 0.000 0.544 52 T N -0.660 113.882 114.554 -0.020 0.000 3.023 52 T HA 0.127 4.044 4.350 -0.721 0.000 0.249 52 T C 0.536 175.224 174.700 -0.019 0.000 1.050 52 T CA 0.179 62.269 62.100 -0.018 0.000 1.088 52 T CB -0.385 68.478 68.868 -0.008 0.000 0.946 52 T HN 0.818 nan 8.240 nan 0.000 0.480 53 D N 1.890 122.277 120.400 -0.021 0.000 2.393 53 D HA 0.318 4.525 4.640 -0.721 0.000 0.246 53 D C -0.600 175.689 176.300 -0.018 0.000 1.275 53 D CA -0.636 53.352 54.000 -0.020 0.000 0.979 53 D CB 0.286 41.073 40.800 -0.023 0.000 1.101 53 D HN 0.061 nan 8.370 nan 0.000 0.505 54 S N 0.400 116.092 115.700 -0.014 0.000 2.252 54 S HA 0.278 4.315 4.470 -0.721 0.000 0.187 54 S C -1.992 172.613 174.600 0.010 0.000 1.587 54 S CA -0.767 57.430 58.200 -0.005 0.000 1.215 54 S CB 1.302 64.490 63.200 -0.020 0.000 1.085 54 S HN 0.420 nan 8.310 nan 0.000 0.466 55 P HA -0.053 nan 4.420 nan 0.000 0.215 55 P C 1.191 178.527 177.300 0.060 0.000 1.157 55 P CA 0.922 64.039 63.100 0.028 0.000 0.868 55 P CB 0.086 31.802 31.700 0.027 0.000 0.788 56 L N -2.644 118.646 121.223 0.112 0.000 2.217 56 L HA 0.196 4.103 4.340 -0.721 0.000 0.211 56 L C 1.158 178.127 176.870 0.165 0.000 1.107 56 L CA 0.716 55.679 54.840 0.204 0.000 0.783 56 L CB -0.942 41.353 42.059 0.394 0.000 0.919 56 L HN 0.075 nan 8.230 nan 0.000 0.442 57 G N -0.229 108.604 108.800 0.056 0.000 2.402 57 G HA2 0.108 3.635 3.960 -0.721 0.000 0.301 57 G HA3 0.108 3.635 3.960 -0.721 0.000 0.301 57 G C -1.325 173.526 174.900 -0.082 0.000 1.615 57 G CA -0.940 44.142 45.100 -0.029 0.000 0.889 57 G HN -0.205 nan 8.290 nan 0.000 0.647 58 K N 0.403 120.761 120.400 -0.070 0.000 2.448 58 K HA 0.432 4.320 4.320 -0.721 0.000 0.278 58 K C 1.242 177.772 176.600 -0.118 0.000 1.009 58 K CA 0.772 57.014 56.287 -0.075 0.000 0.995 58 K CB 1.107 33.576 32.500 -0.051 0.000 0.917 58 K HN 2.058 nan 8.250 nan 0.000 0.481 59 G N 2.124 110.856 108.800 -0.115 0.000 2.160 59 G HA2 -0.252 3.275 3.960 -0.721 0.000 0.244 59 G HA3 -0.252 3.275 3.960 -0.721 0.000 0.244 59 G C -0.174 174.608 174.900 -0.196 0.000 1.022 59 G CA -0.090 44.935 45.100 -0.125 0.000 0.741 59 G HN 0.443 nan 8.290 nan 0.000 0.508 60 L N -0.126 120.936 121.223 -0.270 0.000 2.330 60 L HA 0.562 4.469 4.340 -0.721 0.000 0.271 60 L C -0.591 176.107 176.870 -0.287 0.000 1.013 60 L CA -2.142 52.419 54.840 -0.464 0.000 0.816 60 L CB 1.830 43.341 42.059 -0.913 0.000 1.287 60 L HN -0.023 nan 8.230 nan 0.000 0.435 61 P HA 0.002 nan 4.420 nan 0.000 0.249 61 P C -0.451 176.934 177.300 0.142 0.000 1.229 61 P CA -0.079 63.009 63.100 -0.021 0.000 0.788 61 P CB 0.186 31.906 31.700 0.034 0.000 1.072 62 W N 1.256 122.561 121.300 0.009 0.000 2.231 62 W HA 0.140 4.373 4.660 -0.712 0.000 0.341 62 W C 0.273 176.773 176.519 -0.030 0.000 1.298 62 W CA -0.560 56.789 57.345 0.007 0.000 1.266 62 W CB -0.179 29.293 29.460 0.020 0.000 1.172 62 W HN -0.303 nan 8.180 nan 0.000 0.568 63 V N 5.259 125.272 119.914 0.165 0.000 2.459 63 V HA 0.431 4.118 4.120 -0.721 0.000 0.295 63 V C -0.549 175.476 176.094 -0.114 0.000 1.029 63 V CA -1.076 61.196 62.300 -0.046 0.000 0.874 63 V CB 1.406 33.160 31.823 -0.116 0.000 0.985 63 V HN 0.300 nan 8.190 nan 0.000 0.438 64 L N 5.489 126.579 121.223 -0.222 0.000 2.362 64 L HA 0.677 4.584 4.340 -0.721 0.000 0.275 64 L C -1.429 175.271 176.870 -0.284 0.000 0.998 64 L CA -0.162 54.595 54.840 -0.137 0.000 0.820 64 L CB 1.567 43.629 42.059 0.005 0.000 1.270 64 L HN 0.564 nan 8.230 nan 0.000 0.415 65 Y N 4.089 124.440 120.300 0.086 0.000 2.364 65 Y HA 0.560 4.676 4.550 -0.723 0.000 0.340 65 Y C -0.175 175.787 175.900 0.104 0.000 0.975 65 Y CA -0.536 57.613 58.100 0.081 0.000 1.089 65 Y CB 1.417 39.901 38.460 0.039 0.000 1.192 65 Y HN 0.526 nan 8.280 nan 0.000 0.454 66 H N 1.068 120.235 119.070 0.162 0.000 2.690 66 H HA 0.805 4.929 4.556 -0.721 0.000 0.368 66 H C -0.676 174.706 175.328 0.090 0.000 1.150 66 H CA -0.469 55.636 56.048 0.097 0.000 1.174 66 H CB 2.145 31.944 29.762 0.062 0.000 1.684 66 H HN 0.912 nan 8.280 nan 0.000 0.538 67 G N 1.285 109.941 108.800 -0.240 0.000 2.441 67 G HA2 0.360 3.888 3.960 -0.721 0.000 0.294 67 G HA3 0.360 3.888 3.960 -0.721 0.000 0.294 67 G C -1.973 172.844 174.900 -0.138 0.000 1.393 67 G CA -0.189 44.883 45.100 -0.046 0.000 0.796 67 G HN 0.525 nan 8.290 nan 0.000 0.494 68 V N 0.062 119.978 119.914 0.002 0.000 2.531 68 V HA 0.599 4.286 4.120 -0.721 0.000 0.301 68 V C 0.814 176.963 176.094 0.092 0.000 1.034 68 V CA -0.314 61.993 62.300 0.012 0.000 0.865 68 V CB 1.404 33.244 31.823 0.027 0.000 0.995 68 V HN 1.065 nan 8.190 nan 0.000 0.424 69 H N 5.968 125.025 119.070 -0.021 0.000 2.284 69 H HA 0.355 4.479 4.556 -0.720 0.000 0.314 69 H C 1.490 176.850 175.328 0.054 0.000 1.058 69 H CA 2.336 58.416 56.048 0.055 0.000 1.394 69 H CB 0.541 30.303 29.762 -0.001 0.000 1.431 69 H HN 0.677 nan 8.280 nan 0.000 0.537 70 K N -1.349 118.939 120.400 -0.186 0.000 2.999 70 K HA 0.169 4.056 4.320 -0.721 0.000 0.255 70 K C 0.292 176.844 176.600 -0.078 0.000 1.659 70 K CA 0.429 56.593 56.287 -0.204 0.000 1.029 70 K CB 0.520 32.844 32.500 -0.294 0.000 2.182 70 K HN -0.005 nan 8.250 nan 0.000 0.396 71 D N 0.848 121.215 120.400 -0.056 0.000 2.358 71 D HA 0.195 4.402 4.640 -0.721 0.000 0.224 71 D C -0.855 175.434 176.300 -0.019 0.000 1.123 71 D CA 0.276 54.257 54.000 -0.031 0.000 0.833 71 D CB 0.383 41.164 40.800 -0.032 0.000 0.946 71 D HN -0.028 nan 8.370 nan 0.000 0.505 72 L N 1.186 122.403 121.223 -0.010 0.000 2.349 72 L HA 0.453 4.361 4.340 -0.721 0.000 0.278 72 L C -0.096 176.753 176.870 -0.034 0.000 0.996 72 L CA -0.832 53.999 54.840 -0.015 0.000 0.825 72 L CB 1.738 43.797 42.059 0.001 0.000 1.243 72 L HN -0.206 nan 8.230 nan 0.000 0.412 73 R N 4.528 124.998 120.500 -0.051 0.000 2.298 73 R HA 0.509 4.416 4.340 -0.721 0.000 0.310 73 R C -0.805 175.404 176.300 -0.152 0.000 1.068 73 R CA -0.199 55.837 56.100 -0.106 0.000 0.957 73 R CB 0.892 31.162 30.300 -0.050 0.000 1.003 73 R HN 0.474 nan 8.270 nan 0.000 0.454 74 I N 2.899 123.321 120.570 -0.247 0.000 2.406 74 I HA 0.245 3.982 4.170 -0.721 0.000 0.290 74 I C -0.322 175.680 176.117 -0.193 0.000 0.999 74 I CA -0.673 60.518 61.300 -0.182 0.000 1.124 74 I CB 1.602 39.468 38.000 -0.222 0.000 1.289 74 I HN 0.472 nan 8.210 nan 0.000 0.441 75 N N 5.691 124.373 118.700 -0.029 0.000 2.321 75 N HA 0.560 4.867 4.740 -0.721 0.000 0.299 75 N C -1.213 174.385 175.510 0.145 0.000 1.048 75 N CA -0.425 52.658 53.050 0.055 0.000 0.836 75 N CB 3.089 41.627 38.487 0.084 0.000 1.269 75 N HN 0.153 nan 8.380 nan 0.000 0.486 76 V N 1.748 121.763 119.914 0.168 0.000 2.483 76 V HA 0.387 4.074 4.120 -0.721 0.000 0.297 76 V C -0.280 175.957 176.094 0.239 0.000 1.027 76 V CA -0.813 61.609 62.300 0.203 0.000 0.855 76 V CB 2.077 33.963 31.823 0.105 0.000 0.995 76 V HN 0.351 nan 8.190 nan 0.000 0.424 77 V N 5.168 125.183 119.914 0.169 0.000 2.555 77 V HA 0.693 4.380 4.120 -0.721 0.000 0.302 77 V C -0.629 175.520 176.094 0.092 0.000 1.038 77 V CA -0.103 62.261 62.300 0.108 0.000 0.887 77 V CB 1.746 33.590 31.823 0.035 0.000 0.991 77 V HN 1.053 nan 8.190 nan 0.000 0.434 78 C N 7.616 126.971 119.300 0.091 0.000 2.498 78 C HA 0.515 4.543 4.460 -0.721 0.000 0.316 78 C C -1.414 173.613 174.990 0.062 0.000 1.209 78 C CA -0.874 58.200 59.018 0.093 0.000 1.518 78 C CB 2.348 30.192 27.740 0.172 0.000 2.147 78 C HN 0.794 nan 8.230 nan 0.000 0.483 79 P HA 0.108 nan 4.420 nan 0.000 0.229 79 P C 0.798 178.255 177.300 0.262 0.000 1.160 79 P CA 1.805 64.950 63.100 0.075 0.000 0.777 79 P CB 0.218 31.927 31.700 0.016 0.000 0.814 80 G N 1.253 110.160 108.800 0.178 0.000 2.693 80 G HA2 -0.243 3.285 3.960 -0.721 0.000 0.226 80 G HA3 -0.243 3.285 3.960 -0.721 0.000 0.226 80 G C -0.554 174.428 174.900 0.137 0.000 1.354 80 G CA -0.242 44.957 45.100 0.165 0.000 0.873 80 G HN 0.684 nan 8.290 nan 0.000 0.562 81 R N 0.264 120.829 120.500 0.109 0.000 2.298 81 R HA 0.524 4.432 4.340 -0.721 0.000 0.310 81 R C -0.152 176.195 176.300 0.078 0.000 1.068 81 R CA 0.147 56.296 56.100 0.082 0.000 0.957 81 R CB 0.879 31.217 30.300 0.063 0.000 1.003 81 R HN 0.594 nan 8.270 nan 0.000 0.454 82 D N 3.156 123.599 120.400 0.072 0.000 2.417 82 D HA 0.092 4.300 4.640 -0.721 0.000 0.250 82 D C 1.019 177.345 176.300 0.043 0.000 1.166 82 D CA 0.554 54.591 54.000 0.062 0.000 0.881 82 D CB 1.360 42.195 40.800 0.059 0.000 1.164 82 D HN 0.656 nan 8.370 nan 0.000 0.467 83 A N 4.024 126.864 122.820 0.034 0.000 1.908 83 A HA -0.100 3.788 4.320 -0.721 0.000 0.218 83 A C 2.106 179.701 177.584 0.019 0.000 1.181 83 A CA 1.944 53.993 52.037 0.020 0.000 0.627 83 A CB -0.885 18.120 19.000 0.009 0.000 0.818 83 A HN 0.684 nan 8.150 nan 0.000 0.445 84 A N -1.318 121.515 122.820 0.021 0.000 1.929 84 A HA 0.214 4.101 4.320 -0.721 0.000 0.216 84 A C 1.915 179.511 177.584 0.020 0.000 1.176 84 A CA 1.517 53.565 52.037 0.018 0.000 0.628 84 A CB -0.250 18.761 19.000 0.019 0.000 0.816 84 A HN 0.460 nan 8.150 nan 0.000 0.444 85 L N -2.611 118.627 121.223 0.025 0.000 2.878 85 L HA 0.342 4.250 4.340 -0.721 0.000 0.253 85 L C 1.280 178.166 176.870 0.027 0.000 1.135 85 L CA 0.510 55.364 54.840 0.025 0.000 0.943 85 L CB 0.582 42.657 42.059 0.026 0.000 1.307 85 L HN 0.489 nan 8.230 nan 0.000 0.545 86 G N 2.022 110.841 108.800 0.032 0.000 2.225 86 G HA2 -0.252 3.275 3.960 -0.721 0.000 0.264 86 G HA3 -0.252 3.275 3.960 -0.721 0.000 0.264 86 G C 0.002 174.926 174.900 0.039 0.000 1.060 86 G CA 0.664 45.784 45.100 0.034 0.000 0.833 86 G HN 0.427 nan 8.290 nan 0.000 0.498 87 I N -4.573 116.024 120.570 0.045 0.000 3.239 87 I HA 0.680 4.417 4.170 -0.721 0.000 0.314 87 I C -0.464 175.690 176.117 0.062 0.000 1.126 87 I CA -1.655 59.675 61.300 0.049 0.000 0.973 87 I CB 1.484 39.510 38.000 0.044 0.000 1.252 87 I HN -0.134 nan 8.210 nan 0.000 0.463 88 D N 2.042 122.481 120.400 0.065 0.000 2.389 88 D HA 0.121 4.329 4.640 -0.721 0.000 0.247 88 D C -0.287 176.060 176.300 0.077 0.000 1.128 88 D CA 0.130 54.176 54.000 0.077 0.000 0.884 88 D CB 1.440 42.285 40.800 0.075 0.000 1.194 88 D HN 0.483 nan 8.370 nan 0.000 0.441 89 S N 1.476 117.231 115.700 0.093 0.000 3.919 89 S HA 0.150 4.187 4.470 -0.721 0.000 0.245 89 S C 0.766 175.413 174.600 0.079 0.000 1.344 89 S CA -0.757 57.500 58.200 0.095 0.000 0.896 89 S CB -0.369 62.913 63.200 0.135 0.000 1.557 89 S HN 0.322 nan 8.310 nan 0.000 0.468 90 V N 0.321 120.275 119.914 0.066 0.000 3.441 90 V HA 0.942 4.629 4.120 -0.721 0.000 0.300 90 V C 0.780 176.907 176.094 0.056 0.000 1.091 90 V CA 0.098 62.433 62.300 0.058 0.000 1.099 90 V CB -0.250 31.605 31.823 0.054 0.000 1.138 90 V HN 0.901 nan 8.190 nan 0.000 0.471 91 G N 1.137 109.969 108.800 0.053 0.000 2.612 91 G HA2 0.019 3.547 3.960 -0.721 0.000 0.686 91 G HA3 0.019 3.547 3.960 -0.721 0.000 0.686 91 G C 0.307 175.242 174.900 0.058 0.000 1.274 91 G CA 0.396 45.527 45.100 0.053 0.000 0.849 91 G HN 2.116 nan 8.290 nan 0.000 0.595 92 T N -2.459 112.136 114.554 0.069 0.000 2.904 92 T HA 0.025 3.943 4.350 -0.721 0.000 0.267 92 T C 2.329 177.076 174.700 0.078 0.000 1.059 92 T CA 2.438 64.594 62.100 0.094 0.000 1.137 92 T CB -0.072 68.888 68.868 0.154 0.000 0.879 92 T HN 1.006 nan 8.240 nan 0.000 0.467 93 V N 2.807 122.758 119.914 0.060 0.000 2.283 93 V HA 0.005 3.692 4.120 -0.721 0.000 0.243 93 V C -0.216 175.916 176.094 0.064 0.000 1.039 93 V CA 1.522 63.856 62.300 0.057 0.000 1.016 93 V CB -1.066 30.786 31.823 0.048 0.000 0.650 93 V HN 0.375 nan 8.190 nan 0.000 0.449 94 P HA -0.150 nan 4.420 nan 0.000 0.215 94 P C 1.632 178.898 177.300 -0.056 0.000 1.153 94 P CA 1.943 65.076 63.100 0.055 0.000 0.853 94 P CB -0.159 31.592 31.700 0.084 0.000 0.788 95 A N 0.069 122.878 122.820 -0.018 0.000 1.940 95 A HA -0.210 3.677 4.320 -0.721 0.000 0.219 95 A C 2.377 179.952 177.584 -0.015 0.000 1.176 95 A CA 2.403 54.424 52.037 -0.027 0.000 0.631 95 A CB -1.599 17.418 19.000 0.028 0.000 0.814 95 A HN 0.359 nan 8.150 nan 0.000 0.446 96 S N -0.309 115.411 115.700 0.033 0.000 2.395 96 S HA -0.006 4.031 4.470 -0.721 0.000 0.225 96 S C 1.916 176.550 174.600 0.056 0.000 1.027 96 S CA 1.125 59.374 58.200 0.082 0.000 0.965 96 S CB -0.665 62.612 63.200 0.129 0.000 0.812 96 S HN 0.430 nan 8.310 nan 0.000 0.482 97 L N 1.785 123.007 121.223 -0.001 0.000 1.994 97 L HA -0.034 3.873 4.340 -0.721 0.000 0.208 97 L C 2.775 179.502 176.870 -0.238 0.000 1.071 97 L CA 1.886 56.722 54.840 -0.006 0.000 0.745 97 L CB -0.747 41.375 42.059 0.105 0.000 0.892 97 L HN 0.477 nan 8.230 nan 0.000 0.431 98 I N -3.475 116.750 120.570 -0.574 0.000 2.493 98 I HA -0.169 3.569 4.170 -0.721 0.000 0.254 98 I C 2.267 178.223 176.117 -0.268 0.000 1.160 98 I CA 1.323 62.184 61.300 -0.732 0.000 1.445 98 I CB -0.816 36.694 38.000 -0.816 0.000 1.086 98 I HN 0.101 nan 8.210 nan 0.000 0.433 99 T N 1.435 115.917 114.554 -0.119 0.000 2.708 99 T HA -0.166 3.751 4.350 -0.721 0.000 0.266 99 T C 1.560 176.272 174.700 0.021 0.000 1.037 99 T CA 2.004 64.087 62.100 -0.029 0.000 1.146 99 T CB -0.553 68.329 68.868 0.022 0.000 0.865 99 T HN 0.470 nan 8.240 nan 0.000 0.435 100 F N 2.146 122.060 119.950 -0.059 0.000 2.075 100 F HA 0.040 4.132 4.527 -0.725 0.000 0.297 100 F C 2.489 178.293 175.800 0.006 0.000 1.113 100 F CA 1.076 59.069 58.000 -0.011 0.000 1.218 100 F CB -0.700 38.317 39.000 0.027 0.000 0.984 100 F HN 0.134 nan 8.300 nan 0.000 0.472 101 A N -0.006 122.882 122.820 0.113 0.000 1.858 101 A HA -0.209 3.678 4.320 -0.721 0.000 0.216 101 A C 2.368 179.939 177.584 -0.022 0.000 1.190 101 A CA 2.407 54.500 52.037 0.094 0.000 0.617 101 A CB -1.530 17.668 19.000 0.330 0.000 0.827 101 A HN 0.529 nan 8.150 nan 0.000 0.443 102 S N -0.064 115.614 115.700 -0.038 0.000 2.399 102 S HA -0.105 3.932 4.470 -0.721 0.000 0.231 102 S C 1.870 176.427 174.600 -0.072 0.000 1.022 102 S CA 1.352 59.532 58.200 -0.034 0.000 0.983 102 S CB -0.754 62.430 63.200 -0.026 0.000 0.803 102 S HN 0.455 nan 8.310 nan 0.000 0.480 103 I N 1.903 122.400 120.570 -0.122 0.000 2.179 103 I HA -0.225 3.513 4.170 -0.721 0.000 0.242 103 I C 3.032 179.046 176.117 -0.172 0.000 1.088 103 I CA 1.665 62.877 61.300 -0.147 0.000 1.357 103 I CB -0.409 37.492 38.000 -0.165 0.000 1.051 103 I HN 0.398 nan 8.210 nan 0.000 0.409 104 Q N 0.324 119.969 119.800 -0.260 0.000 2.119 104 Q HA -0.133 3.775 4.340 -0.721 0.000 0.201 104 Q C 2.405 178.335 176.000 -0.118 0.000 0.972 104 Q CA 1.568 57.235 55.803 -0.227 0.000 0.847 104 Q CB -0.196 28.343 28.738 -0.332 0.000 0.903 104 Q HN 0.578 nan 8.270 nan 0.000 0.433 105 A N 0.662 123.433 122.820 -0.082 0.000 1.898 105 A HA -0.033 3.854 4.320 -0.721 0.000 0.214 105 A C 1.905 179.475 177.584 -0.022 0.000 1.183 105 A CA 0.883 52.902 52.037 -0.029 0.000 0.622 105 A CB -0.199 18.806 19.000 0.009 0.000 0.824 105 A HN 0.247 nan 8.150 nan 0.000 0.444 106 L N -1.906 119.303 121.223 -0.024 0.000 2.515 106 L HA 0.138 4.046 4.340 -0.721 0.000 0.223 106 L C -0.065 176.796 176.870 -0.015 0.000 1.079 106 L CA 0.052 54.892 54.840 0.001 0.000 0.857 106 L CB -0.091 41.983 42.059 0.025 0.000 1.050 106 L HN 0.263 nan 8.230 nan 0.000 0.476 107 K N 0.406 120.779 120.400 -0.045 0.000 3.419 107 K HA -0.136 3.751 4.320 -0.721 0.000 0.272 107 K C -2.300 174.269 176.600 -0.053 0.000 0.973 107 K CA -0.130 56.125 56.287 -0.054 0.000 0.749 107 K CB -1.608 30.865 32.500 -0.044 0.000 1.403 107 K HN 0.262 nan 8.250 nan 0.000 0.456 108 P HA 0.060 nan 4.420 nan 0.000 0.274 108 P C 0.169 177.408 177.300 -0.100 0.000 1.231 108 P CA -0.138 62.916 63.100 -0.076 0.000 0.790 108 P CB 0.675 32.322 31.700 -0.089 0.000 0.951 109 D N 0.482 120.816 120.400 -0.109 0.000 2.194 109 D HA 0.069 4.276 4.640 -0.721 0.000 0.204 109 D C 0.769 176.951 176.300 -0.196 0.000 0.964 109 D CA 1.233 55.151 54.000 -0.137 0.000 0.846 109 D CB 0.502 41.231 40.800 -0.119 0.000 0.962 109 D HN 0.327 nan 8.370 nan 0.000 0.490 110 I N 0.265 120.716 120.570 -0.197 0.000 2.827 110 I HA 0.182 3.920 4.170 -0.721 0.000 0.298 110 I C -1.825 174.147 176.117 -0.242 0.000 1.235 110 I CA -0.756 60.394 61.300 -0.250 0.000 1.021 110 I CB 2.494 40.338 38.000 -0.260 0.000 1.259 110 I HN -0.352 nan 8.210 nan 0.000 0.427 111 I N 7.536 127.943 120.570 -0.271 0.000 2.404 111 I HA 0.440 4.177 4.170 -0.721 0.000 0.293 111 I C -0.437 175.438 176.117 -0.403 0.000 0.992 111 I CA -0.489 60.634 61.300 -0.294 0.000 1.149 111 I CB 1.507 39.362 38.000 -0.242 0.000 1.315 111 I HN 0.413 nan 8.210 nan 0.000 0.446 112 I N 5.533 125.802 120.570 -0.502 0.000 2.382 112 I HA 0.272 4.009 4.170 -0.721 0.000 0.285 112 I C 0.404 176.292 176.117 -0.382 0.000 1.007 112 I CA -0.365 60.592 61.300 -0.571 0.000 1.142 112 I CB 1.289 38.719 38.000 -0.950 0.000 1.289 112 I HN 0.527 nan 8.210 nan 0.000 0.453 113 N N 5.969 124.471 118.700 -0.329 0.000 2.439 113 N HA 0.472 4.779 4.740 -0.721 0.000 0.243 113 N C -0.666 174.882 175.510 0.063 0.000 1.088 113 N CA -0.194 52.807 53.050 -0.082 0.000 0.940 113 N CB 0.781 39.277 38.487 0.014 0.000 1.180 113 N HN 0.738 nan 8.380 nan 0.000 0.505 114 A N 2.672 125.567 122.820 0.125 0.000 2.324 114 A HA 0.839 4.727 4.320 -0.721 0.000 0.330 114 A C 0.174 177.844 177.584 0.145 0.000 1.165 114 A CA -0.410 51.730 52.037 0.171 0.000 0.813 114 A CB 1.498 20.658 19.000 0.267 0.000 1.197 114 A HN 0.713 nan 8.150 nan 0.000 0.484 115 G N -0.071 108.803 108.800 0.123 0.000 2.466 115 G HA2 0.583 4.110 3.960 -0.721 0.000 0.291 115 G HA3 0.583 4.110 3.960 -0.721 0.000 0.291 115 G C -0.564 174.383 174.900 0.077 0.000 1.460 115 G CA 0.130 45.286 45.100 0.094 0.000 0.791 115 G HN 1.308 nan 8.290 nan 0.000 0.505 116 T N -2.331 112.259 114.554 0.060 0.000 2.918 116 T HA 0.746 4.663 4.350 -0.721 0.000 0.283 116 T C 0.619 175.341 174.700 0.038 0.000 1.001 116 T CA 0.129 62.257 62.100 0.046 0.000 1.041 116 T CB 1.025 69.917 68.868 0.040 0.000 1.028 116 T HN 2.113 nan 8.240 nan 0.000 0.511 117 C N -0.190 119.120 119.300 0.018 0.000 3.276 117 C HA 0.961 4.989 4.460 -0.721 0.000 0.370 117 C C 0.622 175.588 174.990 -0.040 0.000 1.624 117 C CA -0.557 58.458 59.018 -0.005 0.000 1.179 117 C CB 0.866 28.594 27.740 -0.020 0.000 1.909 117 C HN 1.261 nan 8.230 nan 0.000 0.434 118 G N -0.492 108.260 108.800 -0.081 0.000 2.504 118 G HA2 0.688 4.216 3.960 -0.721 0.000 0.288 118 G HA3 0.688 4.216 3.960 -0.721 0.000 0.288 118 G C -0.152 174.600 174.900 -0.248 0.000 1.182 118 G CA 0.077 45.079 45.100 -0.163 0.000 0.894 118 G HN 1.836 nan 8.290 nan 0.000 0.521 119 G N -1.251 107.343 108.800 -0.344 0.000 2.660 119 G HA2 0.562 4.090 3.960 -0.721 0.000 0.294 119 G HA3 0.562 4.090 3.960 -0.721 0.000 0.294 119 G C -1.596 172.997 174.900 -0.512 0.000 1.369 119 G CA -0.749 44.144 45.100 -0.345 0.000 0.912 119 G HN 0.377 nan 8.290 nan 0.000 0.479 120 F N 1.125 121.017 119.950 -0.096 0.000 2.385 120 F HA 0.309 4.392 4.527 -0.740 0.000 0.360 120 F C 1.777 177.564 175.800 -0.021 0.000 1.122 120 F CA -0.927 57.039 58.000 -0.056 0.000 1.090 120 F CB 2.362 41.323 39.000 -0.065 0.000 1.150 120 F HN 0.671 nan 8.300 nan 0.000 0.472 121 K N 0.704 121.169 120.400 0.109 0.000 2.147 121 K HA -0.068 3.819 4.320 -0.721 0.000 0.205 121 K C 1.141 177.803 176.600 0.104 0.000 1.049 121 K CA 1.546 57.886 56.287 0.088 0.000 0.936 121 K CB -0.382 32.149 32.500 0.053 0.000 0.722 121 K HN 0.453 nan 8.250 nan 0.000 0.446 122 V N 1.559 121.548 119.914 0.125 0.000 3.078 122 V HA -0.093 3.594 4.120 -0.721 0.000 0.265 122 V C 1.563 177.703 176.094 0.076 0.000 1.122 122 V CA 1.349 63.700 62.300 0.085 0.000 1.141 122 V CB -0.380 31.485 31.823 0.070 0.000 0.735 122 V HN 0.321 nan 8.190 nan 0.000 0.498 123 K N -0.226 120.242 120.400 0.114 0.000 2.358 123 K HA 0.333 4.220 4.320 -0.721 0.000 0.197 123 K C 1.432 178.112 176.600 0.133 0.000 1.025 123 K CA 0.727 57.074 56.287 0.099 0.000 1.104 123 K CB 0.849 33.411 32.500 0.104 0.000 0.855 123 K HN 0.474 nan 8.250 nan 0.000 0.531 124 G N 1.077 109.958 108.800 0.135 0.000 2.159 124 G HA2 -0.238 3.289 3.960 -0.721 0.000 0.227 124 G HA3 -0.238 3.289 3.960 -0.721 0.000 0.227 124 G C 0.235 175.266 174.900 0.219 0.000 0.986 124 G CA 0.079 45.267 45.100 0.147 0.000 0.651 124 G HN 0.459 nan 8.290 nan 0.000 0.523 125 A N -0.109 122.847 122.820 0.226 0.000 2.340 125 A HA 0.707 4.594 4.320 -0.721 0.000 0.268 125 A C 0.229 177.912 177.584 0.166 0.000 1.100 125 A CA -0.117 52.090 52.037 0.283 0.000 0.803 125 A CB 0.461 19.505 19.000 0.074 0.000 1.043 125 A HN 0.348 nan 8.150 nan 0.000 0.488 126 N N 0.962 119.766 118.700 0.173 0.000 2.225 126 N HA 0.301 4.608 4.740 -0.721 0.000 0.298 126 N C -0.675 174.879 175.510 0.073 0.000 1.076 126 N CA -0.636 52.467 53.050 0.088 0.000 0.792 126 N CB 1.396 39.919 38.487 0.060 0.000 1.498 126 N HN 0.458 nan 8.380 nan 0.000 0.474 127 I N 1.276 121.867 120.570 0.035 0.000 2.906 127 I HA -0.100 3.638 4.170 -0.721 0.000 0.302 127 I C 1.743 177.870 176.117 0.015 0.000 1.220 127 I CA 1.365 62.674 61.300 0.014 0.000 1.441 127 I CB -0.911 37.084 38.000 -0.008 0.000 1.336 127 I HN 0.931 nan 8.210 nan 0.000 0.565 128 G N 4.946 113.755 108.800 0.015 0.000 2.199 128 G HA2 -0.219 3.308 3.960 -0.721 0.000 0.254 128 G HA3 -0.219 3.308 3.960 -0.721 0.000 0.254 128 G C 0.142 175.063 174.900 0.035 0.000 0.982 128 G CA -0.083 45.022 45.100 0.009 0.000 0.632 128 G HN 0.586 nan 8.290 nan 0.000 0.529 129 D N 0.447 120.892 120.400 0.076 0.000 2.455 129 D HA 0.386 4.594 4.640 -0.721 0.000 0.241 129 D C 0.594 176.985 176.300 0.152 0.000 1.138 129 D CA 0.304 54.360 54.000 0.093 0.000 0.877 129 D CB 1.556 42.467 40.800 0.186 0.000 1.187 129 D HN 0.204 nan 8.370 nan 0.000 0.451 130 V N 4.124 124.086 119.914 0.080 0.000 2.318 130 V HA 0.235 3.923 4.120 -0.721 0.000 0.271 130 V C 0.046 176.208 176.094 0.114 0.000 1.030 130 V CA -0.695 61.678 62.300 0.123 0.000 0.844 130 V CB -0.045 31.820 31.823 0.069 0.000 1.015 130 V HN 0.284 nan 8.190 nan 0.000 0.460 131 F N 4.118 124.079 119.950 0.019 0.000 2.379 131 F HA 0.549 4.652 4.527 -0.707 0.000 0.332 131 F C 0.090 175.911 175.800 0.034 0.000 1.096 131 F CA -0.588 57.424 58.000 0.019 0.000 1.105 131 F CB 1.489 40.499 39.000 0.018 0.000 1.189 131 F HN 0.285 nan 8.300 nan 0.000 0.515 132 L N 3.216 124.556 121.223 0.196 0.000 2.275 132 L HA 0.508 4.415 4.340 -0.721 0.000 0.288 132 L C -0.795 176.195 176.870 0.201 0.000 1.046 132 L CA -0.403 54.531 54.840 0.157 0.000 0.805 132 L CB 1.170 43.266 42.059 0.062 0.000 1.193 132 L HN 0.295 nan 8.230 nan 0.000 0.426 133 V N 4.526 124.568 119.914 0.214 0.000 2.530 133 V HA 0.199 3.887 4.120 -0.721 0.000 0.282 133 V C 1.119 177.292 176.094 0.131 0.000 1.048 133 V CA 0.496 62.881 62.300 0.143 0.000 0.997 133 V CB 1.177 33.007 31.823 0.011 0.000 0.987 133 V HN 1.044 nan 8.190 nan 0.000 0.477 134 S N 2.939 118.682 115.700 0.072 0.000 2.348 134 S HA 0.018 4.055 4.470 -0.721 0.000 0.219 134 S C 0.389 175.011 174.600 0.036 0.000 1.033 134 S CA 0.719 58.950 58.200 0.052 0.000 0.974 134 S CB -0.059 63.161 63.200 0.034 0.000 0.868 134 S HN 0.927 nan 8.310 nan 0.000 0.459 135 D N -0.700 119.690 120.400 -0.016 0.000 2.643 135 D HA 0.614 4.822 4.640 -0.721 0.000 0.283 135 D C -1.323 174.888 176.300 -0.150 0.000 1.242 135 D CA -0.887 53.087 54.000 -0.043 0.000 0.863 135 D CB 1.450 42.240 40.800 -0.016 0.000 1.382 135 D HN 0.166 nan 8.370 nan 0.000 0.444 136 V N -0.804 119.006 119.914 -0.174 0.000 2.925 136 V HA 0.792 4.480 4.120 -0.721 0.000 0.311 136 V C 0.050 176.021 176.094 -0.205 0.000 1.104 136 V CA -0.876 61.259 62.300 -0.275 0.000 0.954 136 V CB 1.499 33.051 31.823 -0.451 0.000 1.022 136 V HN 0.876 nan 8.190 nan 0.000 0.427 137 V N -0.449 119.332 119.914 -0.221 0.000 3.141 137 V HA 0.762 4.450 4.120 -0.721 0.000 0.312 137 V C -1.118 174.802 176.094 -0.289 0.000 1.157 137 V CA -0.940 61.263 62.300 -0.161 0.000 1.041 137 V CB 2.170 33.969 31.823 -0.040 0.000 1.071 137 V HN 0.559 nan 8.190 nan 0.000 0.441 138 F N 1.121 121.017 119.950 -0.090 0.000 2.425 138 F HA 0.614 5.072 4.527 -0.115 0.000 0.331 138 F C 1.116 176.864 175.800 -0.087 0.000 1.085 138 F CA -0.073 57.839 58.000 -0.147 0.000 1.028 138 F CB 1.450 40.344 39.000 -0.176 0.000 1.177 138 F HN 0.897 nan 8.300 nan 0.000 0.487 139 H N -2.033 117.126 119.070 0.148 0.000 2.652 139 H HA 0.214 4.361 4.556 -0.681 0.000 0.274 139 H C 0.011 175.383 175.328 0.073 0.000 1.021 139 H CA 0.107 56.203 56.048 0.080 0.000 1.187 139 H CB -0.013 29.773 29.762 0.041 0.000 1.505 139 H HN 0.460 nan 8.280 nan 0.000 0.530 140 D N 0.503 120.886 120.400 -0.029 0.000 2.582 140 D HA 0.060 4.267 4.640 -0.721 0.000 0.246 140 D C 0.048 176.313 176.300 -0.059 0.000 1.334 140 D CA -0.492 53.501 54.000 -0.013 0.000 0.805 140 D CB -0.043 40.734 40.800 -0.039 0.000 1.087 140 D HN 0.260 nan 8.370 nan 0.000 0.499 141 R N 1.138 121.587 120.500 -0.085 0.000 2.790 141 R HA 0.399 4.306 4.340 -0.721 0.000 0.274 141 R C -0.324 175.944 176.300 -0.053 0.000 1.334 141 R CA -0.497 55.516 56.100 -0.145 0.000 1.543 141 R CB 0.810 30.893 30.300 -0.362 0.000 1.154 141 R HN -0.125 nan 8.270 nan 0.000 0.601 142 R N 2.565 123.054 120.500 -0.018 0.000 2.235 142 R HA 0.299 4.207 4.340 -0.721 0.000 0.338 142 R C -0.175 176.135 176.300 0.016 0.000 1.087 142 R CA -0.058 56.049 56.100 0.012 0.000 0.948 142 R CB 0.552 30.861 30.300 0.016 0.000 1.099 142 R HN 0.382 nan 8.270 nan 0.000 0.483 143 I N 4.890 125.488 120.570 0.047 0.000 2.555 143 I HA 0.220 3.957 4.170 -0.721 0.000 0.275 143 I C -1.824 174.337 176.117 0.073 0.000 1.082 143 I CA -2.012 59.322 61.300 0.056 0.000 1.167 143 I CB 1.672 39.743 38.000 0.118 0.000 1.312 143 I HN 0.281 nan 8.210 nan 0.000 0.493 144 P HA 0.144 nan 4.420 nan 0.000 0.238 144 P C -0.401 176.924 177.300 0.042 0.000 1.714 144 P CA 0.479 63.602 63.100 0.038 0.000 0.908 144 P CB -0.522 31.188 31.700 0.018 0.000 1.893 145 I N -4.016 116.602 120.570 0.080 0.000 3.074 145 I HA 0.612 4.349 4.170 -0.721 0.000 0.310 145 I C -2.999 173.212 176.117 0.156 0.000 1.153 145 I CA -3.909 57.450 61.300 0.099 0.000 0.993 145 I CB 1.734 39.781 38.000 0.079 0.000 1.237 145 I HN -0.351 nan 8.210 nan 0.000 0.443 146 P HA 0.091 nan 4.420 nan 0.000 0.264 146 P C 0.362 177.740 177.300 0.131 0.000 1.183 146 P CA 0.266 63.431 63.100 0.109 0.000 0.763 146 P CB 0.224 31.972 31.700 0.081 0.000 0.807 147 M N -0.073 119.566 119.600 0.064 0.000 2.842 147 M HA -0.253 3.794 4.480 -0.721 0.000 0.161 147 M C 0.777 177.029 176.300 -0.079 0.000 0.678 147 M CA 1.689 56.975 55.300 -0.023 0.000 0.612 147 M CB -2.434 30.094 32.600 -0.121 0.000 2.232 147 M HN 0.363 nan 8.290 nan 0.000 0.271 148 F N 1.051 121.036 119.950 0.058 0.000 2.530 148 F HA -0.015 4.076 4.527 -0.726 0.000 0.292 148 F C 1.999 177.872 175.800 0.123 0.000 1.109 148 F CA 1.231 59.285 58.000 0.090 0.000 1.450 148 F CB -0.152 38.871 39.000 0.039 0.000 1.114 148 F HN 0.349 nan 8.300 nan 0.000 0.560 149 D N 0.822 121.365 120.400 0.238 0.000 2.084 149 D HA -0.221 3.987 4.640 -0.721 0.000 0.194 149 D C 2.052 178.421 176.300 0.116 0.000 0.990 149 D CA 1.525 55.613 54.000 0.147 0.000 0.826 149 D CB -1.074 39.786 40.800 0.101 0.000 0.971 149 D HN 0.253 nan 8.370 nan 0.000 0.453 150 L N -0.940 120.345 121.223 0.104 0.000 2.042 150 L HA -0.196 3.711 4.340 -0.721 0.000 0.210 150 L C 2.679 179.607 176.870 0.097 0.000 1.076 150 L CA 1.470 56.360 54.840 0.084 0.000 0.749 150 L CB -0.643 41.456 42.059 0.068 0.000 0.893 150 L HN 0.058 nan 8.230 nan 0.000 0.432 151 Y N 0.690 120.998 120.300 0.014 0.000 2.181 151 Y HA -0.187 3.950 4.550 -0.689 0.000 0.288 151 Y C 2.267 178.172 175.900 0.009 0.000 1.146 151 Y CA 1.528 59.633 58.100 0.007 0.000 1.164 151 Y CB -0.638 37.794 38.460 -0.048 0.000 0.982 151 Y HN 0.064 nan 8.280 nan 0.000 0.515 152 G N -0.324 108.459 108.800 -0.028 0.000 2.421 152 G HA2 -0.235 3.292 3.960 -0.721 0.000 0.216 152 G HA3 -0.235 3.292 3.960 -0.721 0.000 0.216 152 G C 1.685 176.501 174.900 -0.139 0.000 1.171 152 G CA 1.394 46.400 45.100 -0.155 0.000 0.775 152 G HN 0.369 nan 8.290 nan 0.000 0.543 153 V N 1.295 121.208 119.914 -0.002 0.000 2.407 153 V HA 0.109 3.797 4.120 -0.721 0.000 0.248 153 V C 2.286 178.476 176.094 0.160 0.000 1.055 153 V CA 1.481 63.831 62.300 0.085 0.000 1.049 153 V CB -1.198 30.663 31.823 0.063 0.000 0.662 153 V HN 0.883 nan 8.190 nan 0.000 0.455 154 G N 0.853 109.698 108.800 0.075 0.000 2.323 154 G HA2 -0.265 3.262 3.960 -0.721 0.000 0.292 154 G HA3 -0.265 3.262 3.960 -0.721 0.000 0.292 154 G C -0.111 174.855 174.900 0.110 0.000 1.040 154 G CA 0.438 45.610 45.100 0.120 0.000 0.942 154 G HN 0.531 nan 8.290 nan 0.000 0.506 155 L N 0.859 122.121 121.223 0.064 0.000 2.615 155 L HA 0.429 4.336 4.340 -0.721 0.000 0.271 155 L C 0.603 177.500 176.870 0.045 0.000 1.183 155 L CA 0.197 55.056 54.840 0.030 0.000 0.933 155 L CB 0.119 42.192 42.059 0.024 0.000 1.199 155 L HN 0.329 nan 8.230 nan 0.000 0.487 156 R N 4.568 125.085 120.500 0.029 0.000 2.621 156 R HA 0.411 4.319 4.340 -0.721 0.000 0.292 156 R C -0.965 175.370 176.300 0.059 0.000 0.969 156 R CA -0.854 55.283 56.100 0.062 0.000 0.887 156 R CB 1.857 32.216 30.300 0.098 0.000 1.180 156 R HN 0.591 nan 8.270 nan 0.000 0.450 157 Q N 1.095 120.941 119.800 0.076 0.000 2.261 157 Q HA 0.380 4.287 4.340 -0.721 0.000 0.252 157 Q C -0.096 175.994 176.000 0.149 0.000 0.915 157 Q CA -0.338 55.513 55.803 0.080 0.000 0.915 157 Q CB 1.769 30.537 28.738 0.051 0.000 1.204 157 Q HN 0.630 nan 8.270 nan 0.000 0.421 158 A N 2.508 125.439 122.820 0.186 0.000 2.386 158 A HA 0.254 4.141 4.320 -0.721 0.000 0.248 158 A C -0.332 177.359 177.584 0.178 0.000 1.082 158 A CA -0.402 51.799 52.037 0.273 0.000 0.789 158 A CB 0.091 19.306 19.000 0.359 0.000 1.025 158 A HN 0.662 nan 8.150 nan 0.000 0.490 159 F N 2.062 122.034 119.950 0.036 0.000 2.563 159 F HA 0.239 4.330 4.527 -0.727 0.000 0.363 159 F C 1.080 176.888 175.800 0.014 0.000 1.123 159 F CA 0.782 58.786 58.000 0.008 0.000 1.307 159 F CB 0.650 39.633 39.000 -0.028 0.000 1.115 159 F HN 0.435 nan 8.300 nan 0.000 0.592 160 S N 3.079 118.281 115.700 -0.830 0.000 2.481 160 S HA 0.267 4.304 4.470 -0.721 0.000 0.276 160 S C 0.163 174.549 174.600 -0.355 0.000 1.247 160 S CA 0.010 57.920 58.200 -0.482 0.000 1.053 160 S CB -0.213 62.708 63.200 -0.466 0.000 0.925 160 S HN 0.787 nan 8.310 nan 0.000 0.491 161 T N 3.363 117.841 114.554 -0.126 0.000 3.585 161 T HA 0.383 4.300 4.350 -0.721 0.000 0.252 161 T C -1.898 172.776 174.700 -0.043 0.000 1.382 161 T CA -1.204 60.877 62.100 -0.032 0.000 1.584 161 T CB 1.001 69.889 68.868 0.034 0.000 0.892 161 T HN 0.359 nan 8.240 nan 0.000 0.671 162 P HA -0.099 nan 4.420 nan 0.000 0.216 162 P C 1.192 178.483 177.300 -0.014 0.000 1.150 162 P CA 1.085 64.166 63.100 -0.032 0.000 0.837 162 P CB 0.212 31.897 31.700 -0.025 0.000 0.786 163 N N 0.191 118.920 118.700 0.048 0.000 2.142 163 N HA -0.097 4.211 4.740 -0.721 0.000 0.186 163 N C 1.966 177.431 175.510 -0.075 0.000 1.023 163 N CA 0.705 53.833 53.050 0.129 0.000 0.852 163 N CB -0.977 37.720 38.487 0.350 0.000 0.998 163 N HN 0.218 nan 8.380 nan 0.000 0.424 164 L N 0.170 121.182 121.223 -0.352 0.000 2.217 164 L HA -0.004 3.903 4.340 -0.721 0.000 0.211 164 L C 1.927 178.522 176.870 -0.459 0.000 1.107 164 L CA 0.724 54.999 54.840 -0.942 0.000 0.783 164 L CB -0.062 41.550 42.059 -0.745 0.000 0.919 164 L HN -0.000 nan 8.230 nan 0.000 0.442 165 L N 0.213 121.295 121.223 -0.234 0.000 2.109 165 L HA -0.141 3.767 4.340 -0.721 0.000 0.207 165 L C 2.450 179.246 176.870 -0.124 0.000 1.086 165 L CA 1.710 56.461 54.840 -0.149 0.000 0.760 165 L CB -0.527 41.477 42.059 -0.092 0.000 0.910 165 L HN 0.179 nan 8.230 nan 0.000 0.437 166 K N -0.678 119.662 120.400 -0.100 0.000 2.026 166 K HA -0.226 3.661 4.320 -0.721 0.000 0.208 166 K C 2.048 178.615 176.600 -0.055 0.000 1.048 166 K CA 1.748 58.002 56.287 -0.055 0.000 0.929 166 K CB -0.108 32.385 32.500 -0.011 0.000 0.713 166 K HN 0.359 nan 8.250 nan 0.000 0.439 167 E N 0.904 121.051 120.200 -0.089 0.000 2.047 167 E HA -0.100 3.818 4.350 -0.721 0.000 0.191 167 E C 1.825 178.381 176.600 -0.074 0.000 0.987 167 E CA 0.841 57.215 56.400 -0.043 0.000 0.799 167 E CB 0.155 29.866 29.700 0.018 0.000 0.752 167 E HN 0.160 nan 8.360 nan 0.000 0.449 168 L N 0.111 121.245 121.223 -0.149 0.000 2.375 168 L HA 0.054 3.962 4.340 -0.721 0.000 0.215 168 L C 0.774 177.588 176.870 -0.093 0.000 1.108 168 L CA 0.301 55.073 54.840 -0.113 0.000 0.830 168 L CB -0.267 41.705 42.059 -0.146 0.000 0.959 168 L HN 0.285 nan 8.230 nan 0.000 0.457 169 N N 0.783 119.424 118.700 -0.099 0.000 2.740 169 N HA -0.202 4.105 4.740 -0.721 0.000 0.248 169 N C -0.459 174.983 175.510 -0.113 0.000 1.062 169 N CA 0.363 53.358 53.050 -0.090 0.000 0.704 169 N CB -1.358 37.087 38.487 -0.069 0.000 0.968 169 N HN 0.226 nan 8.380 nan 0.000 0.547 170 L N 0.115 121.263 121.223 -0.126 0.000 2.395 170 L HA 0.242 4.149 4.340 -0.721 0.000 0.269 170 L C 1.297 178.028 176.870 -0.231 0.000 1.133 170 L CA -0.517 54.226 54.840 -0.162 0.000 0.812 170 L CB 0.593 42.582 42.059 -0.117 0.000 1.125 170 L HN 0.131 nan 8.230 nan 0.000 0.452 171 K N 2.151 122.295 120.400 -0.425 0.000 2.276 171 K HA 0.334 4.221 4.320 -0.721 0.000 0.259 171 K C -0.572 175.763 176.600 -0.441 0.000 1.001 171 K CA -0.144 55.770 56.287 -0.622 0.000 0.927 171 K CB 0.710 32.452 32.500 -1.262 0.000 0.969 171 K HN 0.382 nan 8.250 nan 0.000 0.490 172 I N -2.586 117.916 120.570 -0.112 0.000 2.785 172 I HA 0.789 4.527 4.170 -0.721 0.000 0.302 172 I C -0.179 176.159 176.117 0.367 0.000 1.069 172 I CA -0.543 60.858 61.300 0.169 0.000 1.045 172 I CB 2.537 40.576 38.000 0.065 0.000 1.236 172 I HN 0.576 nan 8.210 nan 0.000 0.429 173 G N 2.481 111.465 108.800 0.307 0.000 2.579 173 G HA2 0.449 3.976 3.960 -0.721 0.000 0.292 173 G HA3 0.449 3.976 3.960 -0.721 0.000 0.292 173 G C -1.870 173.051 174.900 0.035 0.000 1.484 173 G CA -1.254 43.943 45.100 0.162 0.000 0.813 173 G HN 0.849 nan 8.290 nan 0.000 0.515 174 R N -0.106 120.384 120.500 -0.017 0.000 2.491 174 R HA 0.483 4.391 4.340 -0.721 0.000 0.283 174 R C -0.631 175.602 176.300 -0.111 0.000 1.072 174 R CA -0.444 55.616 56.100 -0.067 0.000 1.048 174 R CB 0.682 30.946 30.300 -0.059 0.000 0.983 174 R HN 0.475 nan 8.270 nan 0.000 0.450 175 L N 2.746 123.870 121.223 -0.166 0.000 2.317 175 L HA 0.409 4.316 4.340 -0.721 0.000 0.281 175 L C -0.955 175.819 176.870 -0.160 0.000 1.024 175 L CA 0.251 54.975 54.840 -0.192 0.000 0.810 175 L CB 2.031 43.902 42.059 -0.313 0.000 1.240 175 L HN 0.596 nan 8.230 nan 0.000 0.427 176 S N 2.553 118.214 115.700 -0.064 0.000 2.519 176 S HA 0.733 4.771 4.470 -0.721 0.000 0.309 176 S C -0.653 174.024 174.600 0.129 0.000 1.100 176 S CA -0.402 57.824 58.200 0.042 0.000 1.059 176 S CB 0.824 64.109 63.200 0.141 0.000 1.008 176 S HN 0.799 nan 8.310 nan 0.000 0.478 177 T N 3.376 117.883 114.554 -0.078 0.000 2.855 177 T HA 0.821 4.738 4.350 -0.721 0.000 0.281 177 T C 0.132 174.536 174.700 -0.493 0.000 1.007 177 T CA -0.598 61.376 62.100 -0.211 0.000 1.009 177 T CB 1.567 70.198 68.868 -0.394 0.000 0.983 177 T HN 0.830 nan 8.240 nan 0.000 0.455 178 G N 0.320 108.906 108.800 -0.356 0.000 2.677 178 G HA2 0.433 3.961 3.960 -0.721 0.000 0.291 178 G HA3 0.433 3.961 3.960 -0.721 0.000 0.291 178 G C -0.451 174.427 174.900 -0.037 0.000 1.435 178 G CA -0.605 44.291 45.100 -0.340 0.000 0.826 178 G HN 0.573 nan 8.290 nan 0.000 0.491 179 D N -0.064 120.336 120.400 0.000 0.000 2.340 179 D HA 0.096 4.303 4.640 -0.721 0.000 0.220 179 D C 0.615 176.943 176.300 0.046 0.000 1.039 179 D CA 0.583 54.602 54.000 0.032 0.000 0.866 179 D CB 0.555 41.370 40.800 0.025 0.000 0.913 179 D HN 0.145 nan 8.370 nan 0.000 0.523 180 S N 0.845 116.587 115.700 0.070 0.000 2.480 180 S HA 0.145 4.183 4.470 -0.721 0.000 0.286 180 S C 0.891 175.544 174.600 0.088 0.000 1.180 180 S CA -0.591 57.655 58.200 0.077 0.000 1.075 180 S CB 2.265 65.519 63.200 0.088 0.000 0.996 180 S HN 0.084 nan 8.310 nan 0.000 0.487 181 L N 3.327 124.583 121.223 0.055 0.000 2.162 181 L HA 0.122 4.029 4.340 -0.721 0.000 0.205 181 L C 0.840 177.726 176.870 0.027 0.000 1.086 181 L CA 1.303 56.167 54.840 0.041 0.000 0.778 181 L CB -0.465 41.608 42.059 0.024 0.000 0.928 181 L HN 0.720 nan 8.230 nan 0.000 0.446 182 D N -0.186 120.228 120.400 0.024 0.000 2.356 182 D HA 0.089 4.297 4.640 -0.721 0.000 0.258 182 D C -0.028 176.286 176.300 0.023 0.000 1.279 182 D CA -0.249 53.758 54.000 0.011 0.000 1.016 182 D CB 0.326 41.130 40.800 0.007 0.000 1.107 182 D HN 0.177 nan 8.370 nan 0.000 0.544 183 M N 0.615 120.222 119.600 0.013 0.000 2.090 183 M HA 0.250 4.298 4.480 -0.721 0.000 0.277 183 M C -0.823 175.488 176.300 0.017 0.000 0.935 183 M CA -0.474 54.834 55.300 0.014 0.000 0.966 183 M CB 1.344 33.948 32.600 0.005 0.000 1.635 183 M HN 0.573 nan 8.290 nan 0.000 0.446 184 S N 2.534 118.249 115.700 0.026 0.000 2.596 184 S HA 0.226 4.263 4.470 -0.721 0.000 0.260 184 S C 0.836 175.445 174.600 0.014 0.000 1.336 184 S CA 0.066 58.280 58.200 0.022 0.000 0.993 184 S CB 0.831 64.050 63.200 0.031 0.000 0.923 184 S HN 0.762 nan 8.310 nan 0.000 0.567 185 T N 0.865 115.426 114.554 0.011 0.000 2.788 185 T HA -0.158 3.759 4.350 -0.721 0.000 0.268 185 T C 1.843 176.546 174.700 0.005 0.000 1.044 185 T CA 1.776 63.879 62.100 0.006 0.000 1.139 185 T CB -0.513 68.358 68.868 0.004 0.000 0.867 185 T HN 0.714 nan 8.240 nan 0.000 0.454 186 Q N 1.538 121.347 119.800 0.015 0.000 2.061 186 Q HA -0.161 3.747 4.340 -0.721 0.000 0.204 186 Q C 1.819 177.838 176.000 0.032 0.000 0.984 186 Q CA 1.808 57.625 55.803 0.023 0.000 0.846 186 Q CB -0.478 28.277 28.738 0.029 0.000 0.902 186 Q HN 0.453 nan 8.270 nan 0.000 0.421 187 D N 0.072 120.498 120.400 0.043 0.000 2.104 187 D HA -0.210 3.997 4.640 -0.721 0.000 0.194 187 D C 1.651 177.911 176.300 -0.067 0.000 0.994 187 D CA 1.528 55.544 54.000 0.027 0.000 0.830 187 D CB -0.362 40.446 40.800 0.012 0.000 0.959 187 D HN 0.563 nan 8.370 nan 0.000 0.452 188 E N 0.212 120.382 120.200 -0.049 0.000 2.110 188 E HA -0.154 3.764 4.350 -0.721 0.000 0.193 188 E C 1.729 178.281 176.600 -0.080 0.000 0.988 188 E CA 1.289 57.652 56.400 -0.063 0.000 0.804 188 E CB 0.128 29.816 29.700 -0.019 0.000 0.745 188 E HN 0.115 nan 8.360 nan 0.000 0.458 189 T N 1.182 115.709 114.554 -0.045 0.000 2.684 189 T HA -0.151 3.767 4.350 -0.721 0.000 0.267 189 T C 1.865 176.537 174.700 -0.047 0.000 1.036 189 T CA 1.276 63.352 62.100 -0.040 0.000 1.148 189 T CB -0.162 68.696 68.868 -0.017 0.000 0.863 189 T HN 0.139 nan 8.240 nan 0.000 0.436 190 L N -0.019 121.189 121.223 -0.026 0.000 2.109 190 L HA 0.089 3.997 4.340 -0.721 0.000 0.207 190 L C 2.349 179.193 176.870 -0.043 0.000 1.086 190 L CA 0.890 55.725 54.840 -0.008 0.000 0.760 190 L CB -0.417 41.672 42.059 0.050 0.000 0.910 190 L HN 0.243 nan 8.230 nan 0.000 0.437 191 I N -0.480 120.030 120.570 -0.099 0.000 2.286 191 I HA -0.308 3.429 4.170 -0.721 0.000 0.248 191 I C 2.285 178.250 176.117 -0.253 0.000 1.115 191 I CA 1.422 62.614 61.300 -0.180 0.000 1.392 191 I CB -0.130 37.710 38.000 -0.266 0.000 1.065 191 I HN 0.178 nan 8.210 nan 0.000 0.418 192 I N 0.520 120.947 120.570 -0.238 0.000 2.133 192 I HA -0.257 3.480 4.170 -0.721 0.000 0.238 192 I C 2.793 178.823 176.117 -0.145 0.000 1.074 192 I CA 1.376 62.538 61.300 -0.230 0.000 1.342 192 I CB -0.460 37.431 38.000 -0.183 0.000 1.053 192 I HN 0.144 nan 8.210 nan 0.000 0.404 193 A N 0.624 123.386 122.820 -0.096 0.000 1.927 193 A HA -0.248 3.640 4.320 -0.721 0.000 0.220 193 A C 1.941 179.490 177.584 -0.058 0.000 1.185 193 A CA 2.120 54.120 52.037 -0.061 0.000 0.639 193 A CB -0.736 18.242 19.000 -0.037 0.000 0.820 193 A HN 0.492 nan 8.150 nan 0.000 0.451 194 N N -0.342 118.320 118.700 -0.063 0.000 2.398 194 N HA -0.002 4.306 4.740 -0.721 0.000 0.188 194 N C -0.628 174.840 175.510 -0.070 0.000 1.122 194 N CA 0.792 53.811 53.050 -0.051 0.000 0.866 194 N CB 0.028 38.499 38.487 -0.027 0.000 0.970 194 N HN 0.392 nan 8.380 nan 0.000 0.462 195 D N -0.409 119.928 120.400 -0.105 0.000 2.981 195 D HA -0.147 4.060 4.640 -0.721 0.000 0.223 195 D C -0.127 176.106 176.300 -0.111 0.000 1.151 195 D CA 0.530 54.466 54.000 -0.107 0.000 0.827 195 D CB -1.436 39.326 40.800 -0.064 0.000 1.101 195 D HN 0.304 nan 8.370 nan 0.000 0.426 196 A N -0.092 122.641 122.820 -0.145 0.000 2.440 196 A HA 0.393 4.280 4.320 -0.721 0.000 0.251 196 A C 1.509 179.044 177.584 -0.081 0.000 1.089 196 A CA 0.550 52.525 52.037 -0.104 0.000 0.779 196 A CB 0.632 19.583 19.000 -0.080 0.000 1.022 196 A HN 0.112 nan 8.150 nan 0.000 0.492 197 T N 2.033 116.559 114.554 -0.046 0.000 3.051 197 T HA 0.230 4.147 4.350 -0.721 0.000 0.255 197 T C 0.356 175.050 174.700 -0.010 0.000 1.085 197 T CA 0.857 62.944 62.100 -0.021 0.000 1.109 197 T CB -0.373 68.415 68.868 -0.135 0.000 0.921 197 T HN 0.482 nan 8.240 nan 0.000 0.488 198 L N 0.519 121.699 121.223 -0.072 0.000 2.354 198 L HA 0.624 4.531 4.340 -0.721 0.000 0.264 198 L C -0.514 176.353 176.870 -0.004 0.000 1.008 198 L CA -1.044 53.723 54.840 -0.123 0.000 0.819 198 L CB 2.268 44.165 42.059 -0.270 0.000 1.339 198 L HN -0.231 nan 8.230 nan 0.000 0.420 199 K N 1.723 122.109 120.400 -0.023 0.000 2.541 199 K HA 0.406 4.294 4.320 -0.721 0.000 0.250 199 K C -1.824 174.781 176.600 0.007 0.000 0.950 199 K CA -0.481 55.828 56.287 0.037 0.000 0.805 199 K CB 1.575 34.095 32.500 0.033 0.000 1.166 199 K HN 0.772 nan 8.250 nan 0.000 0.430 200 D N 3.164 123.581 120.400 0.028 0.000 2.801 200 D HA 0.243 4.451 4.640 -0.721 0.000 0.277 200 D C 0.188 176.510 176.300 0.037 0.000 1.125 200 D CA -0.573 53.437 54.000 0.017 0.000 1.102 200 D CB 0.947 41.740 40.800 -0.012 0.000 1.400 200 D HN 0.505 nan 8.370 nan 0.000 0.601 201 M N -0.908 118.707 119.600 0.026 0.000 2.347 201 M HA 0.249 4.297 4.480 -0.721 0.000 0.302 201 M C 0.092 176.407 176.300 0.025 0.000 1.051 201 M CA 0.169 55.487 55.300 0.030 0.000 0.988 201 M CB 0.869 33.496 32.600 0.045 0.000 1.475 201 M HN 0.320 nan 8.290 nan 0.000 0.530 202 E N -0.791 119.415 120.200 0.011 0.000 2.879 202 E HA 0.200 4.117 4.350 -0.721 0.000 0.206 202 E C 1.800 178.408 176.600 0.013 0.000 0.969 202 E CA 0.619 57.039 56.400 0.033 0.000 1.496 202 E CB -0.357 29.380 29.700 0.062 0.000 1.454 202 E HN 0.298 nan 8.360 nan 0.000 0.750 203 G N 1.563 110.357 108.800 -0.009 0.000 2.599 203 G HA2 -0.373 3.155 3.960 -0.721 0.000 0.219 203 G HA3 -0.373 3.155 3.960 -0.721 0.000 0.219 203 G C 1.612 176.479 174.900 -0.055 0.000 1.193 203 G CA 1.638 46.752 45.100 0.024 0.000 0.778 203 G HN 0.368 nan 8.290 nan 0.000 0.589 204 A N 0.520 123.123 122.820 -0.362 0.000 2.125 204 A HA 0.376 4.263 4.320 -0.721 0.000 0.219 204 A C 2.681 180.116 177.584 -0.247 0.000 1.156 204 A CA 2.092 53.802 52.037 -0.545 0.000 0.671 204 A CB -0.432 17.759 19.000 -1.349 0.000 0.794 204 A HN 0.855 nan 8.150 nan 0.000 0.459 205 A N -0.597 122.207 122.820 -0.028 0.000 1.903 205 A HA 0.136 4.024 4.320 -0.721 0.000 0.213 205 A C 2.119 179.848 177.584 0.242 0.000 1.185 205 A CA 1.265 53.457 52.037 0.258 0.000 0.628 205 A CB -0.778 18.370 19.000 0.248 0.000 0.830 205 A HN 0.342 nan 8.150 nan 0.000 0.446 206 V N 0.374 120.395 119.914 0.179 0.000 2.324 206 V HA -0.326 3.361 4.120 -0.721 0.000 0.250 206 V C 3.022 179.230 176.094 0.189 0.000 1.060 206 V CA 2.150 64.549 62.300 0.165 0.000 1.042 206 V CB -1.359 30.561 31.823 0.161 0.000 0.650 206 V HN 0.595 nan 8.190 nan 0.000 0.450 207 A N -1.173 121.809 122.820 0.270 0.000 1.930 207 A HA -0.240 3.647 4.320 -0.721 0.000 0.217 207 A C 2.147 179.855 177.584 0.207 0.000 1.175 207 A CA 1.912 54.112 52.037 0.272 0.000 0.627 207 A CB -0.728 18.452 19.000 0.300 0.000 0.815 207 A HN 0.624 nan 8.150 nan 0.000 0.443 208 Y N 0.773 121.150 120.300 0.129 0.000 2.097 208 Y HA -0.223 3.892 4.550 -0.726 0.000 0.282 208 Y C 2.405 178.379 175.900 0.124 0.000 1.152 208 Y CA 2.141 60.324 58.100 0.138 0.000 1.136 208 Y CB -0.465 38.103 38.460 0.181 0.000 0.975 208 Y HN 0.072 nan 8.280 nan 0.000 0.498 209 V N 0.479 120.483 119.914 0.150 0.000 2.261 209 V HA -0.351 3.337 4.120 -0.721 0.000 0.246 209 V C 2.709 178.804 176.094 0.002 0.000 1.047 209 V CA 1.939 64.283 62.300 0.073 0.000 1.015 209 V CB -1.742 30.194 31.823 0.188 0.000 0.642 209 V HN 0.572 nan 8.190 nan 0.000 0.446 210 A N -0.339 122.490 122.820 0.015 0.000 1.917 210 A HA -0.354 3.533 4.320 -0.721 0.000 0.219 210 A C 2.214 179.775 177.584 -0.037 0.000 1.182 210 A CA 2.288 54.311 52.037 -0.024 0.000 0.633 210 A CB -0.751 18.231 19.000 -0.030 0.000 0.819 210 A HN 0.634 nan 8.150 nan 0.000 0.448 211 D N -0.160 120.216 120.400 -0.040 0.000 2.097 211 D HA -0.122 4.086 4.640 -0.721 0.000 0.197 211 D C 2.006 178.249 176.300 -0.094 0.000 0.984 211 D CA 1.260 55.228 54.000 -0.052 0.000 0.826 211 D CB -0.130 40.644 40.800 -0.043 0.000 0.973 211 D HN 0.446 nan 8.370 nan 0.000 0.460 212 L N 0.312 121.427 121.223 -0.180 0.000 2.081 212 L HA -0.167 3.740 4.340 -0.721 0.000 0.212 212 L C 2.218 179.060 176.870 -0.047 0.000 1.080 212 L CA 0.868 55.623 54.840 -0.142 0.000 0.754 212 L CB -0.216 41.738 42.059 -0.174 0.000 0.893 212 L HN 0.130 nan 8.230 nan 0.000 0.433 213 L N -0.411 120.791 121.223 -0.036 0.000 2.700 213 L HA 0.091 3.998 4.340 -0.721 0.000 0.234 213 L C 0.249 177.091 176.870 -0.047 0.000 1.156 213 L CA -0.240 54.581 54.840 -0.032 0.000 0.946 213 L CB 0.127 42.159 42.059 -0.045 0.000 1.216 213 L HN 0.115 nan 8.230 nan 0.000 0.493 214 K N 1.405 121.780 120.400 -0.043 0.000 3.311 214 K HA -0.208 3.680 4.320 -0.721 0.000 0.270 214 K C -0.284 176.276 176.600 -0.065 0.000 0.927 214 K CA 0.901 57.164 56.287 -0.041 0.000 0.706 214 K CB -1.841 30.643 32.500 -0.028 0.000 1.418 214 K HN 0.514 nan 8.250 nan 0.000 0.459 215 I N -1.572 118.949 120.570 -0.082 0.000 2.433 215 I HA 0.385 4.123 4.170 -0.721 0.000 0.292 215 I C -2.318 173.707 176.117 -0.152 0.000 1.001 215 I CA -2.560 58.664 61.300 -0.127 0.000 1.119 215 I CB 1.877 39.798 38.000 -0.132 0.000 1.289 215 I HN -0.162 nan 8.210 nan 0.000 0.438 216 P HA -0.038 nan 4.420 nan 0.000 0.261 216 P C -0.945 176.210 177.300 -0.241 0.000 1.173 216 P CA 0.136 63.034 63.100 -0.336 0.000 0.760 216 P CB 0.617 31.797 31.700 -0.867 0.000 0.783 217 V N 5.525 125.358 119.914 -0.135 0.000 2.495 217 V HA 0.558 4.245 4.120 -0.721 0.000 0.298 217 V C -0.312 175.611 176.094 -0.284 0.000 1.031 217 V CA -0.669 61.471 62.300 -0.266 0.000 0.871 217 V CB 1.887 33.537 31.823 -0.288 0.000 0.988 217 V HN 0.398 nan 8.190 nan 0.000 0.432 218 V N 4.062 123.718 119.914 -0.430 0.000 2.960 218 V HA 0.771 4.458 4.120 -0.721 0.000 0.315 218 V C -1.122 174.623 176.094 -0.582 0.000 1.087 218 V CA -0.896 61.203 62.300 -0.335 0.000 0.982 218 V CB 2.012 33.786 31.823 -0.082 0.000 1.039 218 V HN 0.684 nan 8.190 nan 0.000 0.437 219 F N 1.792 121.737 119.950 -0.009 0.000 2.529 219 F HA 0.747 4.880 4.527 -0.657 0.000 0.320 219 F C -0.351 175.463 175.800 0.024 0.000 1.118 219 F CA -0.697 57.303 58.000 -0.001 0.000 0.915 219 F CB 2.091 41.094 39.000 0.005 0.000 1.161 219 F HN 0.315 nan 8.300 nan 0.000 0.445 220 L N 4.765 126.106 121.223 0.196 0.000 2.324 220 L HA 0.466 4.374 4.340 -0.721 0.000 0.274 220 L C -0.642 176.331 176.870 0.172 0.000 1.012 220 L CA -0.674 54.263 54.840 0.162 0.000 0.859 220 L CB 1.081 43.216 42.059 0.126 0.000 1.224 220 L HN 0.443 nan 8.230 nan 0.000 0.429 221 K N 3.295 123.803 120.400 0.180 0.000 2.367 221 K HA 0.583 4.470 4.320 -0.721 0.000 0.263 221 K C -0.409 176.276 176.600 0.141 0.000 1.000 221 K CA -0.315 56.051 56.287 0.133 0.000 0.891 221 K CB 2.268 34.810 32.500 0.070 0.000 1.117 221 K HN 0.551 nan 8.250 nan 0.000 0.443 222 A N 2.808 125.690 122.820 0.103 0.000 2.276 222 A HA 0.339 4.227 4.320 -0.721 0.000 0.300 222 A C 0.311 177.931 177.584 0.059 0.000 1.235 222 A CA -0.731 51.362 52.037 0.092 0.000 0.867 222 A CB 0.252 19.289 19.000 0.062 0.000 1.137 222 A HN 0.489 nan 8.150 nan 0.000 0.527 223 V N 2.515 122.471 119.914 0.071 0.000 2.408 223 V HA 0.464 4.152 4.120 -0.721 0.000 0.267 223 V C 0.838 176.936 176.094 0.006 0.000 1.047 223 V CA 0.541 62.854 62.300 0.023 0.000 0.937 223 V CB -0.063 31.776 31.823 0.027 0.000 0.999 223 V HN 0.973 nan 8.190 nan 0.000 0.472 224 T N 0.517 115.071 114.554 0.001 0.000 3.037 224 T HA 0.189 4.106 4.350 -0.721 0.000 0.252 224 T C 0.354 175.082 174.700 0.047 0.000 1.073 224 T CA 0.639 62.735 62.100 -0.006 0.000 1.091 224 T CB -0.165 68.722 68.868 0.032 0.000 0.935 224 T HN 0.945 nan 8.240 nan 0.000 0.488 225 D N 0.198 120.620 120.400 0.037 0.000 2.599 225 D HA 0.323 4.530 4.640 -0.721 0.000 0.252 225 D C -1.370 174.893 176.300 -0.062 0.000 1.232 225 D CA -0.875 53.149 54.000 0.039 0.000 0.819 225 D CB 1.454 42.307 40.800 0.089 0.000 1.401 225 D HN 0.163 nan 8.370 nan 0.000 0.429 226 L N 1.875 123.054 121.223 -0.072 0.000 2.295 226 L HA 0.222 4.129 4.340 -0.721 0.000 0.281 226 L C 1.561 178.317 176.870 -0.191 0.000 1.018 226 L CA -0.894 53.860 54.840 -0.143 0.000 0.841 226 L CB 1.933 43.950 42.059 -0.070 0.000 1.218 226 L HN 0.300 nan 8.230 nan 0.000 0.424 227 V N 1.404 121.090 119.914 -0.379 0.000 2.380 227 V HA -0.247 3.440 4.120 -0.721 0.000 0.251 227 V C 1.477 177.464 176.094 -0.180 0.000 1.063 227 V CA 2.209 64.291 62.300 -0.364 0.000 1.055 227 V CB -0.463 30.918 31.823 -0.738 0.000 0.657 227 V HN 0.965 nan 8.190 nan 0.000 0.455 228 D N -0.763 119.552 120.400 -0.142 0.000 2.525 228 D HA 0.281 4.488 4.640 -0.721 0.000 0.229 228 D C 0.501 176.805 176.300 0.007 0.000 1.202 228 D CA 0.394 54.406 54.000 0.019 0.000 0.828 228 D CB 0.193 41.094 40.800 0.168 0.000 1.008 228 D HN 0.344 nan 8.370 nan 0.000 0.493 229 G N -0.767 108.019 108.800 -0.025 0.000 2.735 229 G HA2 0.348 3.875 3.960 -0.721 0.000 0.301 229 G HA3 0.348 3.875 3.960 -0.721 0.000 0.301 229 G C -0.921 173.977 174.900 -0.003 0.000 1.279 229 G CA -0.643 44.452 45.100 -0.007 0.000 1.019 229 G HN 0.005 nan 8.290 nan 0.000 0.497 230 D N 0.065 120.468 120.400 0.006 0.000 2.362 230 D HA 0.188 4.396 4.640 -0.721 0.000 0.242 230 D C 0.230 176.538 176.300 0.013 0.000 1.132 230 D CA -0.101 53.904 54.000 0.009 0.000 0.907 230 D CB 0.803 41.611 40.800 0.012 0.000 1.195 230 D HN -0.063 nan 8.370 nan 0.000 0.429 231 K N 3.000 123.406 120.400 0.009 0.000 2.382 231 K HA 0.211 4.098 4.320 -0.721 0.000 0.275 231 K C -1.930 174.692 176.600 0.037 0.000 1.009 231 K CA -1.184 55.111 56.287 0.014 0.000 0.970 231 K CB 0.084 32.581 32.500 -0.004 0.000 0.934 231 K HN 0.434 nan 8.250 nan 0.000 0.479 232 P HA 0.003 nan 4.420 nan 0.000 0.271 232 P C 0.019 177.362 177.300 0.072 0.000 1.218 232 P CA -0.210 62.951 63.100 0.102 0.000 0.780 232 P CB 0.279 32.112 31.700 0.223 0.000 0.901 233 T N -1.077 113.511 114.554 0.058 0.000 2.652 233 T HA 0.265 4.182 4.350 -0.721 0.000 0.319 233 T C 1.565 176.296 174.700 0.052 0.000 1.029 233 T CA 0.097 62.222 62.100 0.042 0.000 0.990 233 T CB -0.122 68.764 68.868 0.029 0.000 1.098 233 T HN 0.413 nan 8.240 nan 0.000 0.520 234 A N 0.308 123.150 122.820 0.037 0.000 1.859 234 A HA -0.127 3.761 4.320 -0.721 0.000 0.217 234 A C 2.307 179.919 177.584 0.047 0.000 1.198 234 A CA 2.206 54.266 52.037 0.038 0.000 0.629 234 A CB -1.437 17.578 19.000 0.025 0.000 0.830 234 A HN 0.969 nan 8.150 nan 0.000 0.446 235 E N -0.123 120.097 120.200 0.034 0.000 2.150 235 E HA -0.112 3.805 4.350 -0.721 0.000 0.193 235 E C 1.821 178.439 176.600 0.029 0.000 0.985 235 E CA 1.411 57.827 56.400 0.027 0.000 0.814 235 E CB -0.232 29.477 29.700 0.014 0.000 0.752 235 E HN 0.711 nan 8.360 nan 0.000 0.466 236 E N -0.681 119.542 120.200 0.038 0.000 2.007 236 E HA -0.199 3.719 4.350 -0.721 0.000 0.203 236 E C 1.601 178.219 176.600 0.030 0.000 1.020 236 E CA 1.463 57.881 56.400 0.030 0.000 0.845 236 E CB -0.360 29.367 29.700 0.045 0.000 0.779 236 E HN 0.288 nan 8.360 nan 0.000 0.466 237 F N 0.518 120.465 119.950 -0.005 0.000 2.546 237 F HA -0.085 4.007 4.527 -0.725 0.000 0.298 237 F C 1.856 177.654 175.800 -0.003 0.000 1.120 237 F CA 0.240 58.237 58.000 -0.005 0.000 1.456 237 F CB 0.141 39.137 39.000 -0.006 0.000 1.088 237 F HN 0.034 nan 8.300 nan 0.000 0.572 238 L N -0.093 121.212 121.223 0.138 0.000 2.012 238 L HA -0.231 3.676 4.340 -0.721 0.000 0.210 238 L C 2.295 179.168 176.870 0.005 0.000 1.073 238 L CA 1.921 56.808 54.840 0.078 0.000 0.748 238 L CB -0.712 41.378 42.059 0.053 0.000 0.891 238 L HN 0.107 nan 8.230 nan 0.000 0.431 239 Q N -1.686 118.090 119.800 -0.040 0.000 2.302 239 Q HA -0.072 3.836 4.340 -0.721 0.000 0.202 239 Q C 1.996 177.900 176.000 -0.160 0.000 0.936 239 Q CA 0.758 56.515 55.803 -0.077 0.000 0.886 239 Q CB -0.425 28.278 28.738 -0.058 0.000 0.986 239 Q HN 0.533 nan 8.270 nan 0.000 0.487 240 N N 0.918 119.448 118.700 -0.283 0.000 2.061 240 N HA -0.184 4.123 4.740 -0.721 0.000 0.193 240 N C 1.601 176.845 175.510 -0.444 0.000 1.030 240 N CA 0.895 53.678 53.050 -0.444 0.000 0.856 240 N CB -0.112 37.882 38.487 -0.821 0.000 1.023 240 N HN 0.073 nan 8.380 nan 0.000 0.424 241 L N 0.410 121.337 121.223 -0.492 0.000 2.005 241 L HA -0.076 3.831 4.340 -0.721 0.000 0.207 241 L C 2.106 178.891 176.870 -0.140 0.000 1.072 241 L CA 1.823 56.498 54.840 -0.275 0.000 0.744 241 L CB -1.411 40.567 42.059 -0.135 0.000 0.895 241 L HN 0.183 nan 8.230 nan 0.000 0.433 242 T N -0.970 113.519 114.554 -0.109 0.000 2.665 242 T HA -0.205 3.712 4.350 -0.721 0.000 0.268 242 T C 1.954 176.610 174.700 -0.073 0.000 1.035 242 T CA 1.903 63.960 62.100 -0.071 0.000 1.151 242 T CB -0.353 68.482 68.868 -0.054 0.000 0.862 242 T HN 0.199 nan 8.240 nan 0.000 0.438 243 V N 0.823 120.682 119.914 -0.092 0.000 2.379 243 V HA -0.092 3.595 4.120 -0.721 0.000 0.245 243 V C 2.587 178.639 176.094 -0.070 0.000 1.044 243 V CA 1.171 63.426 62.300 -0.076 0.000 1.036 243 V CB -0.500 31.274 31.823 -0.081 0.000 0.664 243 V HN 0.322 nan 8.190 nan 0.000 0.453 244 V N 0.046 119.905 119.914 -0.091 0.000 2.548 244 V HA -0.185 3.502 4.120 -0.721 0.000 0.249 244 V C 2.472 178.545 176.094 -0.036 0.000 1.055 244 V CA 2.298 64.561 62.300 -0.063 0.000 1.065 244 V CB -0.835 30.940 31.823 -0.081 0.000 0.681 244 V HN 0.625 nan 8.190 nan 0.000 0.462 245 T N 0.338 114.867 114.554 -0.042 0.000 2.951 245 T HA -0.000 3.917 4.350 -0.721 0.000 0.268 245 T C 2.046 176.732 174.700 -0.024 0.000 1.073 245 T CA 1.230 63.316 62.100 -0.023 0.000 1.134 245 T CB -0.206 68.647 68.868 -0.025 0.000 0.884 245 T HN 0.534 nan 8.240 nan 0.000 0.479 246 A N 1.579 124.380 122.820 -0.033 0.000 1.897 246 A HA 0.322 4.210 4.320 -0.721 0.000 0.215 246 A C 2.660 180.229 177.584 -0.024 0.000 1.181 246 A CA 1.453 53.470 52.037 -0.034 0.000 0.620 246 A CB -1.064 17.913 19.000 -0.039 0.000 0.821 246 A HN 0.477 nan 8.150 nan 0.000 0.443 247 A N -0.316 122.493 122.820 -0.019 0.000 1.908 247 A HA -0.076 3.812 4.320 -0.721 0.000 0.218 247 A C 2.147 179.736 177.584 0.008 0.000 1.181 247 A CA 1.793 53.825 52.037 -0.008 0.000 0.627 247 A CB -0.624 18.371 19.000 -0.008 0.000 0.818 247 A HN 0.696 nan 8.150 nan 0.000 0.445 248 L N -0.027 121.205 121.223 0.015 0.000 2.027 248 L HA -0.144 3.763 4.340 -0.721 0.000 0.206 248 L C 2.391 179.284 176.870 0.039 0.000 1.074 248 L CA 2.643 57.505 54.840 0.038 0.000 0.745 248 L CB -0.553 41.532 42.059 0.044 0.000 0.898 248 L HN 0.542 nan 8.230 nan 0.000 0.433 249 E N -0.153 120.054 120.200 0.012 0.000 2.085 249 E HA -0.198 3.719 4.350 -0.721 0.000 0.194 249 E C 2.030 178.637 176.600 0.012 0.000 0.994 249 E CA 1.412 57.812 56.400 0.001 0.000 0.801 249 E CB -0.513 29.164 29.700 -0.038 0.000 0.743 249 E HN 0.597 nan 8.360 nan 0.000 0.453 250 G N 0.003 108.803 108.800 0.000 0.000 2.422 250 G HA2 -0.244 3.284 3.960 -0.721 0.000 0.218 250 G HA3 -0.244 3.284 3.960 -0.721 0.000 0.218 250 G C 1.674 176.591 174.900 0.028 0.000 1.146 250 G CA 1.395 46.495 45.100 0.001 0.000 0.769 250 G HN 0.325 nan 8.290 nan 0.000 0.547 251 T N 1.317 115.893 114.554 0.038 0.000 2.857 251 T HA 0.153 4.070 4.350 -0.721 0.000 0.266 251 T C 2.789 177.542 174.700 0.088 0.000 1.048 251 T CA 1.182 63.311 62.100 0.049 0.000 1.139 251 T CB -0.207 68.686 68.868 0.041 0.000 0.874 251 T HN 0.355 nan 8.240 nan 0.000 0.455 252 A N 1.309 124.202 122.820 0.121 0.000 1.930 252 A HA -0.081 3.806 4.320 -0.721 0.000 0.217 252 A C 2.511 180.228 177.584 0.221 0.000 1.175 252 A CA 1.812 53.973 52.037 0.207 0.000 0.627 252 A CB -1.147 17.990 19.000 0.229 0.000 0.815 252 A HN 0.439 nan 8.150 nan 0.000 0.443 253 T N 0.096 114.764 114.554 0.189 0.000 2.684 253 T HA -0.155 3.762 4.350 -0.721 0.000 0.267 253 T C 1.945 176.767 174.700 0.203 0.000 1.036 253 T CA 1.853 64.101 62.100 0.247 0.000 1.148 253 T CB -0.193 68.724 68.868 0.082 0.000 0.863 253 T HN 0.538 nan 8.240 nan 0.000 0.436 254 K N 0.449 120.932 120.400 0.137 0.000 2.097 254 K HA -0.015 3.872 4.320 -0.721 0.000 0.205 254 K C 2.324 179.020 176.600 0.160 0.000 1.050 254 K CA 0.740 57.106 56.287 0.131 0.000 0.938 254 K CB -0.297 32.249 32.500 0.078 0.000 0.718 254 K HN 0.161 nan 8.250 nan 0.000 0.442 255 V N 1.795 121.789 119.914 0.133 0.000 2.255 255 V HA -0.277 3.411 4.120 -0.721 0.000 0.247 255 V C 2.172 178.377 176.094 0.186 0.000 1.051 255 V CA 1.739 64.118 62.300 0.131 0.000 1.018 255 V CB -0.459 31.418 31.823 0.090 0.000 0.641 255 V HN 0.256 nan 8.190 nan 0.000 0.445 256 I N 0.526 121.195 120.570 0.165 0.000 2.127 256 I HA -0.244 3.493 4.170 -0.721 0.000 0.241 256 I C 2.465 178.672 176.117 0.149 0.000 1.075 256 I CA 1.669 63.030 61.300 0.101 0.000 1.334 256 I CB -0.650 37.295 38.000 -0.090 0.000 1.040 256 I HN 0.341 nan 8.210 nan 0.000 0.405 257 N N 0.650 119.469 118.700 0.199 0.000 2.137 257 N HA -0.239 4.069 4.740 -0.721 0.000 0.190 257 N C 1.794 177.420 175.510 0.193 0.000 1.017 257 N CA 1.549 54.737 53.050 0.230 0.000 0.859 257 N CB -0.538 38.088 38.487 0.232 0.000 1.002 257 N HN 0.313 nan 8.380 nan 0.000 0.428 258 F N 1.578 121.572 119.950 0.074 0.000 2.084 258 F HA 0.004 4.099 4.527 -0.719 0.000 0.296 258 F C 2.272 178.098 175.800 0.043 0.000 1.111 258 F CA 0.872 58.903 58.000 0.052 0.000 1.224 258 F CB -0.337 38.689 39.000 0.044 0.000 0.991 258 F HN -0.119 nan 8.300 nan 0.000 0.471 259 I N 0.478 121.203 120.570 0.258 0.000 2.151 259 I HA -0.369 3.368 4.170 -0.721 0.000 0.243 259 I C 0.660 176.783 176.117 0.011 0.000 1.080 259 I CA 1.188 62.563 61.300 0.126 0.000 1.339 259 I CB -0.885 37.183 38.000 0.114 0.000 1.039 259 I HN 0.146 nan 8.210 nan 0.000 0.409 260 N N 1.141 119.860 118.700 0.032 0.000 2.223 260 N HA -0.025 4.282 4.740 -0.721 0.000 0.271 260 N C 0.796 176.280 175.510 -0.042 0.000 1.315 260 N CA 1.393 54.451 53.050 0.014 0.000 0.835 260 N CB 0.371 38.899 38.487 0.068 0.000 1.066 260 N HN 0.469 nan 8.380 nan 0.000 0.486 261 G N 2.376 111.150 108.800 -0.042 0.000 2.179 261 G HA2 -0.298 3.229 3.960 -0.721 0.000 0.260 261 G HA3 -0.298 3.229 3.960 -0.721 0.000 0.260 261 G C 0.239 175.099 174.900 -0.067 0.000 0.977 261 G CA 0.288 45.354 45.100 -0.056 0.000 0.641 261 G HN 0.676 nan 8.290 nan 0.000 0.533 262 R N 0.026 120.483 120.500 -0.072 0.000 2.643 262 R HA 0.523 4.430 4.340 -0.721 0.000 0.272 262 R C -0.334 175.950 176.300 -0.027 0.000 0.995 262 R CA -0.870 55.190 56.100 -0.068 0.000 1.032 262 R CB 0.512 30.752 30.300 -0.100 0.000 1.126 262 R HN 0.168 nan 8.270 nan 0.000 0.505 263 N N 0.877 119.572 118.700 -0.009 0.000 2.493 263 N HA 0.127 4.435 4.740 -0.721 0.000 0.275 263 N C 1.208 176.748 175.510 0.049 0.000 1.186 263 N CA -0.270 52.786 53.050 0.010 0.000 0.978 263 N CB 0.661 39.157 38.487 0.016 0.000 1.184 263 N HN 0.455 nan 8.380 nan 0.000 0.487 264 L N 0.177 121.428 121.223 0.047 0.000 2.081 264 L HA -0.227 3.681 4.340 -0.721 0.000 0.212 264 L C 1.985 179.015 176.870 0.266 0.000 1.080 264 L CA 1.350 56.258 54.840 0.114 0.000 0.754 264 L CB -0.529 41.520 42.059 -0.017 0.000 0.893 264 L HN 0.623 nan 8.230 nan 0.000 0.433 265 S N -2.022 113.781 115.700 0.172 0.000 2.515 265 S HA -0.107 3.930 4.470 -0.721 0.000 0.231 265 S C 1.115 175.778 174.600 0.105 0.000 0.987 265 S CA 0.793 59.078 58.200 0.142 0.000 0.936 265 S CB -0.185 63.067 63.200 0.088 0.000 0.766 265 S HN 0.362 nan 8.310 nan 0.000 0.528 266 D N 0.452 120.914 120.400 0.104 0.000 2.363 266 D HA 0.371 4.579 4.640 -0.721 0.000 0.214 266 D C 0.014 176.398 176.300 0.140 0.000 1.093 266 D CA -0.138 53.909 54.000 0.078 0.000 0.837 266 D CB 0.117 40.931 40.800 0.023 0.000 0.948 266 D HN 0.281 nan 8.370 nan 0.000 0.507 267 L N 0.000 121.344 121.223 0.201 0.000 2.949 267 L HA 0.000 3.907 4.340 -0.721 0.000 0.249 267 L CA 0.000 55.027 54.840 0.312 0.000 0.813 267 L CB 0.000 42.253 42.059 0.324 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502