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 1wvv_1_B DATA FIRST_RESID 32 DATA SEQUENCE cATAWSSSSV YTNGGTVSYN GRNYTAKWWT QNERPGTSDV WADKGAcGXX DATA SEQUENCE XXXXXXXXGF VVSEAQFNQM FPNRNAFYTY KGLTDALSAY PAFAKTGSDE DATA SEQUENCE VKKREAAAFL ANVSHQTGGL FYIKEVNEAN YPHYcDTTQS YGcPAGQAAY DATA SEQUENCE YGRGPIQLSW NFNYKAAGDA LGINLLANPY LVEQDPAVAW KTGLWYWNSQ DATA SEQUENCE NGPGTMTPHN AIVNNAGFGE TIRSINGALE cNGGNPAQVQ SRINKFTQFT DATA SEQUENCE QILGTTTGPN LSc 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 32 c HA 0.000 nan 4.570 nan 0.000 0.325 32 c C 0.000 174.097 174.090 0.012 0.000 1.270 32 c CA 0.000 56.327 56.329 -0.003 0.000 1.963 32 c CB 0.000 42.506 42.510 -0.006 0.000 2.134 33 A N 3.409 126.242 122.820 0.021 0.000 2.251 33 A HA 0.707 5.027 4.320 -0.000 0.000 0.278 33 A C 0.667 178.278 177.584 0.045 0.000 1.206 33 A CA 0.175 52.233 52.037 0.036 0.000 0.822 33 A CB -0.032 18.996 19.000 0.047 0.000 1.187 33 A HN 0.903 nan 8.150 nan 0.000 0.504 34 T N 1.476 116.065 114.554 0.058 0.000 2.933 34 T HA 0.365 4.715 4.350 -0.000 0.000 0.306 34 T C 0.710 175.458 174.700 0.079 0.000 1.045 34 T CA 0.633 62.772 62.100 0.066 0.000 1.143 34 T CB 0.044 68.959 68.868 0.079 0.000 1.003 34 T HN 1.108 nan 8.240 nan 0.000 0.540 35 A N 3.357 126.223 122.820 0.077 0.000 2.565 35 A HA 0.140 4.460 4.320 -0.000 0.000 0.237 35 A C 0.141 177.813 177.584 0.146 0.000 1.053 35 A CA -0.433 51.670 52.037 0.111 0.000 0.755 35 A CB -0.268 18.788 19.000 0.093 0.000 0.980 35 A HN 0.925 nan 8.150 nan 0.000 0.506 36 W N 3.136 124.408 121.300 -0.047 0.000 2.257 36 W HA 0.340 5.000 4.660 -0.000 0.000 0.337 36 W C 0.481 177.026 176.519 0.042 0.000 1.321 36 W CA 1.246 58.528 57.345 -0.107 0.000 1.267 36 W CB 0.542 29.771 29.460 -0.386 0.000 1.187 36 W HN 0.699 nan 8.180 nan 0.000 0.565 37 S N 3.695 118.965 115.700 -0.718 0.000 2.502 37 S HA 0.272 4.742 4.470 -0.000 0.000 0.304 37 S C 0.957 174.721 174.600 -1.393 0.000 1.097 37 S CA -0.186 57.543 58.200 -0.785 0.000 1.045 37 S CB 1.337 64.324 63.200 -0.355 0.000 1.019 37 S HN 0.682 nan 8.310 nan 0.000 0.481 38 S N 3.645 118.573 115.700 -1.287 0.000 2.419 38 S HA -0.083 4.387 4.470 -0.000 0.000 0.233 38 S C 1.783 176.181 174.600 -0.337 0.000 1.016 38 S CA 1.509 59.235 58.200 -0.789 0.000 0.974 38 S CB -0.485 62.563 63.200 -0.252 0.000 0.786 38 S HN 0.581 nan 8.310 nan 0.000 0.492 39 S N 0.855 116.367 115.700 -0.313 0.000 2.425 39 S HA 0.242 4.712 4.470 -0.000 0.000 0.225 39 S C 0.868 175.328 174.600 -0.234 0.000 1.024 39 S CA -0.017 58.065 58.200 -0.196 0.000 0.951 39 S CB -0.356 62.750 63.200 -0.157 0.000 0.796 39 S HN 0.562 nan 8.310 nan 0.000 0.498 40 S N 1.498 116.986 115.700 -0.355 0.000 2.562 40 S HA 0.215 4.685 4.470 -0.000 0.000 0.281 40 S C -0.286 173.963 174.600 -0.585 0.000 1.333 40 S CA -0.309 57.578 58.200 -0.521 0.000 1.052 40 S CB 1.162 63.884 63.200 -0.797 0.000 0.884 40 S HN 0.189 nan 8.310 nan 0.000 0.506 41 V N 4.748 124.309 119.914 -0.588 0.000 2.488 41 V HA 0.259 4.379 4.120 -0.000 0.000 0.277 41 V C -0.741 174.863 176.094 -0.817 0.000 1.046 41 V CA -0.114 61.770 62.300 -0.693 0.000 0.986 41 V CB -0.200 31.164 31.823 -0.766 0.000 0.989 41 V HN 0.708 nan 8.190 nan 0.000 0.475 42 Y N 2.262 122.311 120.300 -0.418 0.000 2.487 42 Y HA 0.649 5.199 4.550 -0.000 0.000 0.337 42 Y C 0.599 176.258 175.900 -0.402 0.000 1.076 42 Y CA -0.595 57.339 58.100 -0.276 0.000 1.115 42 Y CB 2.176 40.604 38.460 -0.054 0.000 1.235 42 Y HN 0.497 nan 8.280 nan 0.000 0.468 43 T N 1.482 115.998 114.554 -0.062 0.000 2.916 43 T HA 0.178 4.528 4.350 -0.000 0.000 0.292 43 T C -0.673 174.030 174.700 0.004 0.000 1.064 43 T CA -1.047 61.038 62.100 -0.024 0.000 1.011 43 T CB 0.998 69.873 68.868 0.012 0.000 1.152 43 T HN 0.718 nan 8.240 nan 0.000 0.510 44 N N 0.757 119.488 118.700 0.051 0.000 2.223 44 N HA -0.025 4.715 4.740 -0.000 0.000 0.271 44 N C 1.147 176.679 175.510 0.036 0.000 1.315 44 N CA 1.602 54.675 53.050 0.039 0.000 0.835 44 N CB 0.036 38.584 38.487 0.102 0.000 1.066 44 N HN 1.013 nan 8.380 nan 0.000 0.486 45 G N 2.108 110.919 108.800 0.019 0.000 2.213 45 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.236 45 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.236 45 G C 0.436 175.382 174.900 0.077 0.000 0.991 45 G CA 0.126 45.254 45.100 0.046 0.000 0.629 45 G HN 0.926 nan 8.290 nan 0.000 0.517 46 G N 0.784 109.641 108.800 0.094 0.000 2.365 46 G HA2 0.581 4.541 3.960 -0.000 0.000 0.249 46 G HA3 0.581 4.541 3.960 -0.000 0.000 0.249 46 G C 0.359 175.405 174.900 0.243 0.000 1.288 46 G CA 1.205 46.419 45.100 0.190 0.000 0.887 46 G HN 1.441 nan 8.290 nan 0.000 0.524 47 T N -0.770 113.917 114.554 0.222 0.000 2.824 47 T HA 0.673 5.023 4.350 -0.000 0.000 0.282 47 T C -0.077 174.695 174.700 0.119 0.000 0.993 47 T CA -0.450 61.761 62.100 0.185 0.000 0.967 47 T CB 1.533 70.471 68.868 0.118 0.000 0.960 47 T HN 1.216 nan 8.240 nan 0.000 0.441 48 V N -0.041 119.889 119.914 0.027 0.000 3.158 48 V HA 0.990 5.110 4.120 -0.000 0.000 0.311 48 V C -0.205 175.895 176.094 0.010 0.000 1.181 48 V CA -0.963 61.306 62.300 -0.052 0.000 1.054 48 V CB 1.586 33.230 31.823 -0.298 0.000 1.085 48 V HN 1.265 nan 8.190 nan 0.000 0.446 49 S N 0.547 116.277 115.700 0.050 0.000 2.578 49 S HA 0.871 5.341 4.470 -0.000 0.000 0.301 49 S C -1.116 173.586 174.600 0.169 0.000 1.091 49 S CA -0.572 57.689 58.200 0.101 0.000 1.032 49 S CB 1.603 64.838 63.200 0.058 0.000 1.064 49 S HN 1.988 nan 8.310 nan 0.000 0.508 50 Y N 1.031 121.348 120.300 0.029 0.000 2.282 50 Y HA 0.300 4.850 4.550 -0.000 0.000 0.317 50 Y C -0.658 175.245 175.900 0.005 0.000 1.236 50 Y CA -0.431 57.640 58.100 -0.050 0.000 1.134 50 Y CB 0.333 38.603 38.460 -0.316 0.000 1.267 50 Y HN 1.062 nan 8.280 nan 0.000 0.410 51 N N 4.578 122.970 118.700 -0.513 0.000 2.714 51 N HA -0.217 4.523 4.740 -0.000 0.000 0.253 51 N C 0.844 176.272 175.510 -0.137 0.000 1.024 51 N CA 1.016 53.839 53.050 -0.377 0.000 0.726 51 N CB -0.895 37.284 38.487 -0.514 0.000 0.908 51 N HN 1.514 nan 8.380 nan 0.000 0.542 52 G N -0.675 108.075 108.800 -0.084 0.000 2.159 52 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.256 52 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.256 52 G C 0.015 174.887 174.900 -0.047 0.000 0.977 52 G CA 0.697 45.764 45.100 -0.055 0.000 0.652 52 G HN 0.546 nan 8.290 nan 0.000 0.531 53 R N -0.300 120.186 120.500 -0.023 0.000 2.750 53 R HA 0.491 4.830 4.340 -0.000 0.000 0.281 53 R C -0.776 175.442 176.300 -0.137 0.000 0.972 53 R CA -1.078 54.946 56.100 -0.127 0.000 0.912 53 R CB 0.983 31.142 30.300 -0.235 0.000 1.187 53 R HN 0.094 nan 8.270 nan 0.000 0.464 54 N N 1.102 119.659 118.700 -0.238 0.000 2.515 54 N HA 0.321 5.061 4.740 -0.000 0.000 0.279 54 N C -1.132 174.115 175.510 -0.437 0.000 1.164 54 N CA 0.168 53.114 53.050 -0.175 0.000 0.982 54 N CB 0.771 39.204 38.487 -0.091 0.000 1.170 54 N HN 0.380 nan 8.380 nan 0.000 0.474 55 Y N -0.923 119.334 120.300 -0.071 0.000 2.504 55 Y HA 0.327 4.877 4.550 -0.000 0.000 0.344 55 Y C -0.105 175.886 175.900 0.152 0.000 1.023 55 Y CA -0.722 57.377 58.100 -0.001 0.000 1.020 55 Y CB 2.064 40.420 38.460 -0.173 0.000 1.282 55 Y HN 0.226 nan 8.280 nan 0.000 0.454 56 T N 2.181 116.952 114.554 0.362 0.000 2.812 56 T HA 0.681 5.031 4.350 -0.000 0.000 0.282 56 T C -0.272 174.520 174.700 0.153 0.000 0.990 56 T CA -0.734 61.531 62.100 0.275 0.000 0.960 56 T CB 1.107 70.045 68.868 0.118 0.000 0.948 56 T HN 0.770 nan 8.240 nan 0.000 0.438 57 A N 2.886 125.652 122.820 -0.090 0.000 2.440 57 A HA 0.318 4.638 4.320 -0.000 0.000 0.251 57 A C 1.130 178.481 177.584 -0.387 0.000 1.089 57 A CA -0.161 51.464 52.037 -0.686 0.000 0.779 57 A CB 0.282 18.719 19.000 -0.939 0.000 1.022 57 A HN 0.926 nan 8.150 nan 0.000 0.492 58 K N 0.455 120.531 120.400 -0.540 0.000 2.356 58 K HA 0.138 4.458 4.320 -0.000 0.000 0.195 58 K C -0.305 176.318 176.600 0.038 0.000 1.037 58 K CA 0.837 56.977 56.287 -0.245 0.000 1.014 58 K CB 0.254 32.590 32.500 -0.273 0.000 0.815 58 K HN 0.880 nan 8.250 nan 0.000 0.507 59 W N -2.041 119.194 121.300 -0.108 0.000 2.826 59 W HA 0.290 4.950 4.660 -0.000 0.000 0.410 59 W C -1.538 174.985 176.519 0.007 0.000 1.128 59 W CA -1.514 55.822 57.345 -0.015 0.000 1.176 59 W CB -0.386 29.084 29.460 0.017 0.000 1.475 59 W HN -0.233 nan 8.180 nan 0.000 0.588 60 W N 3.183 124.649 121.300 0.276 0.000 2.295 60 W HA 0.420 5.080 4.660 -0.000 0.000 0.335 60 W C -0.964 175.628 176.519 0.122 0.000 1.351 60 W CA 1.550 58.985 57.345 0.150 0.000 1.273 60 W CB 0.756 30.302 29.460 0.144 0.000 1.214 60 W HN 0.593 nan 8.180 nan 0.000 0.563 61 T N 6.154 120.608 114.554 -0.166 0.000 3.041 61 T HA 0.289 4.638 4.350 -0.000 0.000 0.321 61 T C -1.484 173.184 174.700 -0.053 0.000 1.184 61 T CA -0.493 61.594 62.100 -0.021 0.000 1.050 61 T CB 1.605 70.334 68.868 -0.232 0.000 1.159 61 T HN 0.610 nan 8.240 nan 0.000 0.469 62 Q N 3.325 123.209 119.800 0.140 0.000 2.347 62 Q HA 0.433 4.773 4.340 -0.000 0.000 0.271 62 Q C -0.152 175.999 176.000 0.251 0.000 1.064 62 Q CA -0.555 55.337 55.803 0.149 0.000 0.800 62 Q CB 1.200 30.005 28.738 0.113 0.000 1.304 62 Q HN 0.976 nan 8.270 nan 0.000 0.438 63 N N 2.674 121.544 118.700 0.284 0.000 2.725 63 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 63 N C -1.465 174.301 175.510 0.427 0.000 1.031 63 N CA 0.829 54.088 53.050 0.348 0.000 0.720 63 N CB -0.105 38.497 38.487 0.191 0.000 0.930 63 N HN 0.629 nan 8.380 nan 0.000 0.543 64 E N 1.050 121.595 120.200 0.575 0.000 2.235 64 E HA 0.219 4.569 4.350 -0.000 0.000 0.252 64 E C -0.666 175.913 176.600 -0.034 0.000 0.886 64 E CA -0.661 55.910 56.400 0.284 0.000 0.767 64 E CB 1.072 30.908 29.700 0.227 0.000 1.205 64 E HN 0.241 nan 8.360 nan 0.000 0.421 65 R N 3.061 123.242 120.500 -0.532 0.000 2.489 65 R HA 0.139 4.479 4.340 -0.000 0.000 0.287 65 R C -2.285 173.210 176.300 -1.341 0.000 1.053 65 R CA -1.638 53.514 56.100 -1.580 0.000 1.036 65 R CB -0.370 29.249 30.300 -1.136 0.000 0.966 65 R HN 0.167 nan 8.270 nan 0.000 0.432 66 P HA -0.100 nan 4.420 nan 0.000 0.265 66 P C 0.806 177.488 177.300 -1.030 0.000 1.187 66 P CA 1.035 63.086 63.100 -1.748 0.000 0.766 66 P CB 0.631 30.703 31.700 -2.713 0.000 0.820 67 G N 1.989 110.484 108.800 -0.509 0.000 2.320 67 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.242 67 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.242 67 G C 0.934 175.765 174.900 -0.114 0.000 1.033 67 G CA 0.630 45.640 45.100 -0.150 0.000 0.620 67 G HN 0.688 nan 8.290 nan 0.000 0.517 68 T N -2.634 111.805 114.554 -0.191 0.000 3.086 68 T HA 0.600 4.950 4.350 -0.000 0.000 0.250 68 T C 0.560 175.230 174.700 -0.050 0.000 1.074 68 T CA 1.232 63.267 62.100 -0.107 0.000 0.988 68 T CB 0.671 69.457 68.868 -0.137 0.000 0.988 68 T HN 1.252 nan 8.240 nan 0.000 0.530 69 S N -0.102 115.576 115.700 -0.037 0.000 2.546 69 S HA 0.294 4.764 4.470 -0.000 0.000 0.272 69 S C 0.200 174.797 174.600 -0.006 0.000 1.140 69 S CA -0.582 57.620 58.200 0.004 0.000 0.920 69 S CB 1.693 64.900 63.200 0.011 0.000 1.083 69 S HN 0.156 nan 8.310 nan 0.000 0.476 70 D N 2.570 122.985 120.400 0.026 0.000 2.220 70 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 70 D C 1.784 177.944 176.300 -0.234 0.000 1.001 70 D CA 1.699 55.718 54.000 0.032 0.000 0.875 70 D CB 0.126 41.059 40.800 0.222 0.000 0.921 70 D HN 0.427 nan 8.370 nan 0.000 0.454 71 V N -0.606 119.003 119.914 -0.507 0.000 2.515 71 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 71 V C 0.829 176.371 176.094 -0.919 0.000 1.058 71 V CA 0.786 62.328 62.300 -1.264 0.000 1.064 71 V CB -0.568 30.477 31.823 -1.295 0.000 0.675 71 V HN 0.182 nan 8.190 nan 0.000 0.461 72 W N 0.409 121.485 121.300 -0.373 0.000 2.342 72 W HA 0.638 5.298 4.660 -0.000 0.000 0.310 72 W C 0.279 176.768 176.519 -0.050 0.000 1.128 72 W CA -0.530 56.680 57.345 -0.226 0.000 1.322 72 W CB 0.481 29.736 29.460 -0.342 0.000 1.251 72 W HN 0.049 nan 8.180 nan 0.000 0.439 73 A N 3.879 126.813 122.820 0.191 0.000 2.354 73 A HA 0.090 4.410 4.320 -0.000 0.000 0.281 73 A C 0.086 177.765 177.584 0.159 0.000 1.174 73 A CA -0.471 51.645 52.037 0.132 0.000 0.828 73 A CB 0.152 19.180 19.000 0.045 0.000 1.099 73 A HN 0.575 nan 8.150 nan 0.000 0.516 74 D N 2.095 122.534 120.400 0.064 0.000 2.450 74 D HA 0.054 4.693 4.640 -0.000 0.000 0.247 74 D C 0.151 176.335 176.300 -0.194 0.000 1.162 74 D CA 0.379 54.248 54.000 -0.219 0.000 0.879 74 D CB 0.628 41.339 40.800 -0.148 0.000 1.163 74 D HN 0.380 nan 8.370 nan 0.000 0.472 75 K N 2.169 122.395 120.400 -0.290 0.000 2.506 75 K HA 0.310 4.630 4.320 -0.000 0.000 0.204 75 K C 0.572 177.073 176.600 -0.165 0.000 1.045 75 K CA -0.357 55.834 56.287 -0.161 0.000 1.074 75 K CB 0.916 33.358 32.500 -0.097 0.000 0.842 75 K HN 0.734 nan 8.250 nan 0.000 0.514 76 G N 1.052 109.720 108.800 -0.220 0.000 2.555 76 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.686 76 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.686 76 G C -0.644 174.160 174.900 -0.160 0.000 1.275 76 G CA -0.653 44.353 45.100 -0.157 0.000 0.871 76 G HN 0.256 nan 8.290 nan 0.000 0.603 77 A N -0.708 122.046 122.820 -0.110 0.000 2.531 77 A HA 0.561 4.881 4.320 -0.000 0.000 0.236 77 A C 1.188 178.729 177.584 -0.072 0.000 1.062 77 A CA 1.174 53.159 52.037 -0.086 0.000 0.760 77 A CB -0.658 18.306 19.000 -0.061 0.000 0.995 77 A HN 2.512 nan 8.150 nan 0.000 0.501 78 c N 1.098 119.661 118.600 -0.061 0.000 2.712 78 c HA 0.871 5.441 4.570 -0.000 0.000 0.308 78 c C 0.925 174.995 174.090 -0.033 0.000 1.201 78 c CA -0.385 55.917 56.329 -0.044 0.000 1.554 78 c CB 0.522 43.007 42.510 -0.041 0.000 2.117 78 c HN 2.147 nan 8.230 nan 0.000 0.480 91 F N 3.149 123.107 119.950 0.013 0.000 2.608 91 F HA 0.244 4.771 4.527 -0.000 0.000 0.380 91 F C 1.815 177.637 175.800 0.037 0.000 1.083 91 F CA -0.077 57.932 58.000 0.015 0.000 1.266 91 F CB 1.364 40.366 39.000 0.003 0.000 1.076 91 F HN 0.555 nan 8.300 nan 0.000 0.574 92 V N 4.182 123.996 119.914 -0.166 0.000 3.241 92 V HA -0.025 4.095 4.120 -0.000 0.000 0.269 92 V C 0.448 176.276 176.094 -0.445 0.000 1.151 92 V CA 0.632 62.776 62.300 -0.259 0.000 1.158 92 V CB -1.422 30.301 31.823 -0.167 0.000 0.764 92 V HN 0.374 nan 8.190 nan 0.000 0.508 93 V N 2.589 121.935 119.914 -0.946 0.000 2.350 93 V HA 0.503 4.623 4.120 -0.000 0.000 0.276 93 V C 0.634 176.598 176.094 -0.216 0.000 1.028 93 V CA 0.261 62.207 62.300 -0.590 0.000 0.860 93 V CB 1.065 32.518 31.823 -0.615 0.000 0.990 93 V HN 0.632 nan 8.190 nan 0.000 0.453 94 S N 2.749 118.378 115.700 -0.119 0.000 2.614 94 S HA 0.216 4.686 4.470 -0.000 0.000 0.265 94 S C 1.100 175.496 174.600 -0.339 0.000 1.303 94 S CA -0.006 58.136 58.200 -0.096 0.000 1.000 94 S CB 1.233 64.373 63.200 -0.099 0.000 0.935 94 S HN 0.821 nan 8.310 nan 0.000 0.551 95 E N 1.211 120.999 120.200 -0.686 0.000 2.118 95 E HA -0.193 4.156 4.350 -0.000 0.000 0.195 95 E C 2.074 178.456 176.600 -0.362 0.000 0.992 95 E CA 1.357 57.130 56.400 -1.046 0.000 0.804 95 E CB -0.583 28.670 29.700 -0.744 0.000 0.741 95 E HN 0.837 nan 8.360 nan 0.000 0.458 96 A N 0.530 123.224 122.820 -0.210 0.000 1.898 96 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 96 A C 2.058 179.590 177.584 -0.088 0.000 1.181 96 A CA 1.503 53.476 52.037 -0.107 0.000 0.620 96 A CB -0.462 18.488 19.000 -0.084 0.000 0.819 96 A HN 0.315 nan 8.150 nan 0.000 0.442 97 Q N -1.755 117.984 119.800 -0.103 0.000 2.084 97 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 97 Q C 1.885 177.831 176.000 -0.090 0.000 0.978 97 Q CA 1.656 57.393 55.803 -0.111 0.000 0.844 97 Q CB -0.326 28.337 28.738 -0.125 0.000 0.898 97 Q HN 0.731 nan 8.270 nan 0.000 0.426 98 F N 1.912 121.776 119.950 -0.143 0.000 2.091 98 F HA -0.267 4.259 4.527 -0.000 0.000 0.299 98 F C 1.821 177.663 175.800 0.071 0.000 1.103 98 F CA 1.468 59.481 58.000 0.021 0.000 1.228 98 F CB -0.171 38.899 39.000 0.117 0.000 0.984 98 F HN 0.081 nan 8.300 nan 0.000 0.477 99 N N 0.134 118.876 118.700 0.069 0.000 2.244 99 N HA -0.176 4.564 4.740 -0.000 0.000 0.183 99 N C 1.834 177.296 175.510 -0.079 0.000 1.016 99 N CA 1.310 54.364 53.050 0.006 0.000 0.866 99 N CB -0.364 38.157 38.487 0.056 0.000 0.980 99 N HN 0.556 nan 8.380 nan 0.000 0.430 100 Q N 0.273 120.003 119.800 -0.116 0.000 2.124 100 Q HA -0.005 4.335 4.340 -0.000 0.000 0.202 100 Q C 2.008 177.866 176.000 -0.237 0.000 0.977 100 Q CA 1.103 56.822 55.803 -0.140 0.000 0.850 100 Q CB -0.012 28.641 28.738 -0.142 0.000 0.901 100 Q HN 0.400 nan 8.270 nan 0.000 0.429 101 M N -0.907 118.429 119.600 -0.440 0.000 2.200 101 M HA -0.075 4.405 4.480 -0.000 0.000 0.265 101 M C -0.015 175.797 176.300 -0.814 0.000 1.066 101 M CA 1.154 55.935 55.300 -0.865 0.000 1.127 101 M CB 0.436 32.091 32.600 -1.575 0.000 1.379 101 M HN 0.015 nan 8.290 nan 0.000 0.420 102 F N -0.358 119.423 119.950 -0.282 0.000 2.542 102 F HA 0.304 4.831 4.527 -0.000 0.000 0.323 102 F C -1.750 173.985 175.800 -0.109 0.000 1.411 102 F CA -2.139 55.740 58.000 -0.201 0.000 1.124 102 F CB -0.022 38.736 39.000 -0.403 0.000 1.331 102 F HN -0.065 nan 8.300 nan 0.000 0.560 103 P HA -0.076 nan 4.420 nan 0.000 0.223 103 P C 0.307 177.671 177.300 0.106 0.000 1.151 103 P CA 1.244 64.383 63.100 0.066 0.000 0.787 103 P CB 0.442 32.160 31.700 0.031 0.000 0.788 104 N N 0.028 118.815 118.700 0.144 0.000 2.234 104 N HA 0.059 4.799 4.740 -0.000 0.000 0.227 104 N C 0.627 176.276 175.510 0.232 0.000 1.151 104 N CA -0.179 52.979 53.050 0.180 0.000 0.865 104 N CB 0.449 39.038 38.487 0.170 0.000 1.066 104 N HN 0.375 nan 8.380 nan 0.000 0.515 105 R N 0.674 121.297 120.500 0.205 0.000 2.643 105 R HA 0.130 4.470 4.340 -0.000 0.000 0.270 105 R C 0.264 176.646 176.300 0.137 0.000 1.061 105 R CA -0.410 55.805 56.100 0.192 0.000 1.107 105 R CB 0.511 30.917 30.300 0.176 0.000 0.999 105 R HN -0.114 nan 8.270 nan 0.000 0.460 106 N N 1.271 120.036 118.700 0.109 0.000 2.454 106 N HA -0.077 4.663 4.740 -0.000 0.000 0.260 106 N C 0.758 176.381 175.510 0.188 0.000 1.218 106 N CA 0.730 53.811 53.050 0.051 0.000 0.904 106 N CB 1.252 39.746 38.487 0.013 0.000 1.065 106 N HN 0.746 nan 8.380 nan 0.000 0.462 107 A N 4.739 127.633 122.820 0.124 0.000 2.076 107 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 107 A C 1.796 179.474 177.584 0.157 0.000 1.160 107 A CA 0.856 52.980 52.037 0.146 0.000 0.653 107 A CB -0.737 18.322 19.000 0.098 0.000 0.801 107 A HN 0.817 nan 8.150 nan 0.000 0.455 108 F N -0.119 119.814 119.950 -0.030 0.000 2.115 108 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 108 F C 0.459 176.218 175.800 -0.068 0.000 1.092 108 F CA 0.983 58.900 58.000 -0.139 0.000 1.245 108 F CB -0.442 38.342 39.000 -0.361 0.000 0.995 108 F HN 0.276 nan 8.300 nan 0.000 0.481 109 Y N 2.047 122.340 120.300 -0.012 0.000 2.616 109 Y HA 0.231 4.781 4.550 -0.000 0.000 0.350 109 Y C 0.792 176.866 175.900 0.289 0.000 1.119 109 Y CA -0.503 57.609 58.100 0.020 0.000 1.467 109 Y CB -0.777 37.756 38.460 0.122 0.000 1.287 109 Y HN -0.027 nan 8.280 nan 0.000 0.504 110 T N -1.852 112.885 114.554 0.306 0.000 2.918 110 T HA 0.084 4.434 4.350 -0.000 0.000 0.283 110 T C 0.841 175.564 174.700 0.039 0.000 1.001 110 T CA -0.638 61.593 62.100 0.219 0.000 1.041 110 T CB 0.938 69.842 68.868 0.060 0.000 1.028 110 T HN 0.559 nan 8.240 nan 0.000 0.511 111 Y N 1.544 121.637 120.300 -0.345 0.000 2.181 111 Y HA -0.030 4.520 4.550 -0.000 0.000 0.288 111 Y C 2.494 178.121 175.900 -0.455 0.000 1.146 111 Y CA 1.732 59.351 58.100 -0.801 0.000 1.164 111 Y CB -0.129 37.988 38.460 -0.572 0.000 0.982 111 Y HN 0.695 nan 8.280 nan 0.000 0.515 112 K N 0.017 120.278 120.400 -0.232 0.000 2.097 112 K HA -0.128 4.191 4.320 -0.000 0.000 0.206 112 K C 2.229 178.671 176.600 -0.264 0.000 1.049 112 K CA 1.172 57.309 56.287 -0.251 0.000 0.933 112 K CB -0.716 31.733 32.500 -0.085 0.000 0.717 112 K HN 0.520 nan 8.250 nan 0.000 0.442 113 G N 1.841 110.542 108.800 -0.164 0.000 2.440 113 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 113 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 113 G C 1.453 176.247 174.900 -0.178 0.000 1.154 113 G CA 0.820 45.905 45.100 -0.024 0.000 0.767 113 G HN 0.317 nan 8.290 nan 0.000 0.552 114 L N 1.587 122.377 121.223 -0.721 0.000 2.027 114 L HA -0.028 4.312 4.340 -0.000 0.000 0.206 114 L C 3.170 179.582 176.870 -0.763 0.000 1.074 114 L CA 2.947 57.117 54.840 -1.116 0.000 0.745 114 L CB -1.184 39.887 42.059 -1.647 0.000 0.898 114 L HN 0.369 nan 8.230 nan 0.000 0.433 115 T N -4.071 110.005 114.554 -0.798 0.000 2.788 115 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 115 T C 1.675 176.135 174.700 -0.399 0.000 1.044 115 T CA 1.236 62.938 62.100 -0.663 0.000 1.139 115 T CB -0.693 67.799 68.868 -0.627 0.000 0.867 115 T HN 0.313 nan 8.240 nan 0.000 0.454 116 D N 2.070 122.290 120.400 -0.300 0.000 2.144 116 D HA 0.039 4.679 4.640 -0.000 0.000 0.199 116 D C 2.383 178.600 176.300 -0.139 0.000 0.984 116 D CA 1.401 55.297 54.000 -0.174 0.000 0.834 116 D CB -0.595 40.138 40.800 -0.113 0.000 0.955 116 D HN 0.605 nan 8.370 nan 0.000 0.465 117 A N 0.380 123.112 122.820 -0.147 0.000 2.066 117 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 117 A C 2.312 179.840 177.584 -0.093 0.000 1.157 117 A CA 0.455 52.453 52.037 -0.064 0.000 0.670 117 A CB -0.577 18.440 19.000 0.028 0.000 0.804 117 A HN 0.209 nan 8.150 nan 0.000 0.453 118 L N 0.596 121.699 121.223 -0.198 0.000 2.079 118 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 118 L C 2.869 179.701 176.870 -0.062 0.000 1.081 118 L CA 1.611 56.356 54.840 -0.159 0.000 0.752 118 L CB -0.620 41.270 42.059 -0.281 0.000 0.896 118 L HN 0.591 nan 8.230 nan 0.000 0.433 119 S N -0.107 115.544 115.700 -0.082 0.000 2.474 119 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 119 S C 2.079 176.618 174.600 -0.101 0.000 0.997 119 S CA 0.682 58.839 58.200 -0.072 0.000 0.949 119 S CB -0.331 62.826 63.200 -0.072 0.000 0.766 119 S HN 0.369 nan 8.310 nan 0.000 0.517 120 A N 0.144 122.900 122.820 -0.105 0.000 2.015 120 A HA 0.172 4.491 4.320 -0.000 0.000 0.219 120 A C 0.449 177.672 177.584 -0.602 0.000 1.163 120 A CA 0.609 52.491 52.037 -0.259 0.000 0.646 120 A CB -0.436 18.500 19.000 -0.106 0.000 0.806 120 A HN 0.634 nan 8.150 nan 0.000 0.448 121 Y N -1.566 118.713 120.300 -0.034 0.000 2.592 121 Y HA 0.324 4.874 4.550 -0.000 0.000 0.354 121 Y C -2.127 173.785 175.900 0.020 0.000 1.063 121 Y CA -1.978 56.109 58.100 -0.021 0.000 1.205 121 Y CB 1.080 39.508 38.460 -0.052 0.000 1.106 121 Y HN 0.136 nan 8.280 nan 0.000 0.649 122 P HA -0.164 nan 4.420 nan 0.000 0.222 122 P C 1.364 178.722 177.300 0.097 0.000 1.147 122 P CA 1.513 64.645 63.100 0.055 0.000 0.790 122 P CB 0.440 32.145 31.700 0.008 0.000 0.780 123 A N -1.225 121.660 122.820 0.109 0.000 2.119 123 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 123 A C 0.840 178.563 177.584 0.233 0.000 1.152 123 A CA -0.142 51.978 52.037 0.139 0.000 0.708 123 A CB -1.360 17.701 19.000 0.102 0.000 0.805 123 A HN 0.182 nan 8.150 nan 0.000 0.460 124 F N 0.905 120.905 119.950 0.083 0.000 2.541 124 F HA 0.352 4.879 4.527 -0.000 0.000 0.378 124 F C 1.126 177.034 175.800 0.180 0.000 1.068 124 F CA -0.103 57.989 58.000 0.152 0.000 1.199 124 F CB 0.191 39.209 39.000 0.029 0.000 1.091 124 F HN 0.520 nan 8.300 nan 0.000 0.555 125 A N 4.266 126.698 122.820 -0.646 0.000 2.816 125 A HA -0.275 4.045 4.320 -0.000 0.000 0.270 125 A C 1.079 178.610 177.584 -0.087 0.000 1.413 125 A CA 1.557 53.318 52.037 -0.460 0.000 0.866 125 A CB -1.991 16.649 19.000 -0.601 0.000 1.032 125 A HN 0.732 nan 8.150 nan 0.000 0.642 126 K N -0.801 119.601 120.400 0.004 0.000 2.533 126 K HA 0.167 4.486 4.320 -0.000 0.000 0.202 126 K C -0.291 176.350 176.600 0.069 0.000 1.096 126 K CA 0.494 56.811 56.287 0.050 0.000 1.056 126 K CB 0.908 33.449 32.500 0.069 0.000 0.890 126 K HN 0.455 nan 8.250 nan 0.000 0.552 127 T N 0.776 115.380 114.554 0.084 0.000 2.807 127 T HA 0.594 4.944 4.350 -0.000 0.000 0.279 127 T C 0.232 174.957 174.700 0.042 0.000 0.993 127 T CA 0.114 62.266 62.100 0.086 0.000 0.970 127 T CB 1.957 70.915 68.868 0.150 0.000 0.950 127 T HN 0.476 nan 8.240 nan 0.000 0.441 128 G N 2.787 111.608 108.800 0.033 0.000 2.587 128 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.212 128 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.212 128 G C 0.039 174.951 174.900 0.020 0.000 1.327 128 G CA -0.454 44.659 45.100 0.021 0.000 0.898 128 G HN 1.351 nan 8.290 nan 0.000 0.551 129 S N -0.202 115.508 115.700 0.018 0.000 2.600 129 S HA 0.412 4.882 4.470 -0.000 0.000 0.265 129 S C 1.009 175.618 174.600 0.014 0.000 1.325 129 S CA 0.789 58.998 58.200 0.016 0.000 1.002 129 S CB 1.254 64.463 63.200 0.015 0.000 0.921 129 S HN 0.608 nan 8.310 nan 0.000 0.554 130 D N 0.711 121.117 120.400 0.010 0.000 2.149 130 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 130 D C 1.751 178.053 176.300 0.003 0.000 0.990 130 D CA 1.681 55.683 54.000 0.003 0.000 0.839 130 D CB -0.402 40.397 40.800 -0.001 0.000 0.948 130 D HN 0.885 nan 8.370 nan 0.000 0.460 131 E N 0.329 120.533 120.200 0.008 0.000 2.085 131 E HA -0.155 4.194 4.350 -0.000 0.000 0.194 131 E C 2.006 178.624 176.600 0.031 0.000 0.994 131 E CA 0.964 57.371 56.400 0.013 0.000 0.801 131 E CB 0.141 29.850 29.700 0.015 0.000 0.743 131 E HN 0.025 nan 8.360 nan 0.000 0.453 132 V N 1.154 121.089 119.914 0.034 0.000 2.379 132 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 132 V C 2.223 178.345 176.094 0.047 0.000 1.044 132 V CA 1.941 64.271 62.300 0.051 0.000 1.036 132 V CB -0.417 31.427 31.823 0.036 0.000 0.664 132 V HN 0.240 nan 8.190 nan 0.000 0.453 133 K N 0.261 120.672 120.400 0.018 0.000 2.032 133 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 133 K C 2.229 178.818 176.600 -0.018 0.000 1.048 133 K CA 1.655 57.935 56.287 -0.011 0.000 0.927 133 K CB -0.252 32.239 32.500 -0.014 0.000 0.712 133 K HN 0.411 nan 8.250 nan 0.000 0.441 134 K N 0.463 120.860 120.400 -0.005 0.000 2.097 134 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 134 K C 2.252 178.893 176.600 0.069 0.000 1.050 134 K CA 0.918 57.201 56.287 -0.007 0.000 0.938 134 K CB -0.054 32.431 32.500 -0.026 0.000 0.718 134 K HN 0.081 nan 8.250 nan 0.000 0.442 135 R N 1.492 122.061 120.500 0.114 0.000 2.075 135 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 135 R C 2.142 178.658 176.300 0.359 0.000 1.126 135 R CA 1.571 57.818 56.100 0.245 0.000 0.963 135 R CB 0.015 30.464 30.300 0.248 0.000 0.858 135 R HN 0.228 nan 8.270 nan 0.000 0.435 136 E N -0.152 120.200 120.200 0.253 0.000 2.051 136 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 136 E C 1.795 178.562 176.600 0.277 0.000 0.991 136 E CA 1.261 57.850 56.400 0.316 0.000 0.799 136 E CB -0.117 29.699 29.700 0.192 0.000 0.748 136 E HN 0.458 nan 8.360 nan 0.000 0.449 137 A N 1.324 124.217 122.820 0.122 0.000 1.883 137 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 137 A C 2.426 180.230 177.584 0.367 0.000 1.186 137 A CA 2.154 54.331 52.037 0.233 0.000 0.624 137 A CB -0.942 18.099 19.000 0.068 0.000 0.822 137 A HN 0.431 nan 8.150 nan 0.000 0.444 138 A N -0.301 122.720 122.820 0.334 0.000 1.908 138 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 138 A C 2.514 180.480 177.584 0.636 0.000 1.181 138 A CA 2.312 54.626 52.037 0.461 0.000 0.627 138 A CB -1.025 18.186 19.000 0.350 0.000 0.818 138 A HN 1.109 nan 8.150 nan 0.000 0.445 139 A N -1.188 122.016 122.820 0.640 0.000 1.898 139 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 139 A C 2.047 179.830 177.584 0.332 0.000 1.181 139 A CA 1.583 53.968 52.037 0.580 0.000 0.620 139 A CB -0.712 18.672 19.000 0.639 0.000 0.819 139 A HN 0.709 nan 8.150 nan 0.000 0.442 140 F N 0.781 120.555 119.950 -0.294 0.000 2.075 140 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 140 F C 1.884 177.689 175.800 0.008 0.000 1.113 140 F CA 1.843 59.379 58.000 -0.775 0.000 1.218 140 F CB -0.465 38.014 39.000 -0.868 0.000 0.984 140 F HN 0.129 nan 8.300 nan 0.000 0.472 141 L N -0.054 121.268 121.223 0.165 0.000 2.131 141 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 141 L C 2.759 179.951 176.870 0.537 0.000 1.092 141 L CA 1.053 56.117 54.840 0.373 0.000 0.759 141 L CB -1.183 41.254 42.059 0.629 0.000 0.903 141 L HN 0.292 nan 8.230 nan 0.000 0.435 142 A N 0.086 123.162 122.820 0.426 0.000 1.898 142 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 142 A C 2.084 179.761 177.584 0.155 0.000 1.181 142 A CA 1.569 53.640 52.037 0.056 0.000 0.620 142 A CB -0.450 18.581 19.000 0.050 0.000 0.819 142 A HN 0.411 nan 8.150 nan 0.000 0.442 143 N N 0.167 118.992 118.700 0.208 0.000 2.188 143 N HA -0.100 4.640 4.740 -0.000 0.000 0.184 143 N C 1.771 177.355 175.510 0.124 0.000 1.018 143 N CA 1.459 54.619 53.050 0.183 0.000 0.858 143 N CB -0.386 38.239 38.487 0.230 0.000 0.989 143 N HN 0.250 nan 8.380 nan 0.000 0.426 144 V N 0.876 120.786 119.914 -0.005 0.000 2.287 144 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 144 V C 2.572 178.726 176.094 0.101 0.000 1.053 144 V CA 1.800 64.068 62.300 -0.052 0.000 1.027 144 V CB -0.741 30.948 31.823 -0.224 0.000 0.646 144 V HN 0.326 nan 8.190 nan 0.000 0.447 145 S N -0.970 114.905 115.700 0.291 0.000 2.370 145 S HA -0.324 4.146 4.470 -0.000 0.000 0.226 145 S C 2.059 176.768 174.600 0.182 0.000 1.033 145 S CA 2.278 60.691 58.200 0.354 0.000 1.011 145 S CB -0.451 62.931 63.200 0.304 0.000 0.852 145 S HN 0.838 nan 8.310 nan 0.000 0.457 146 H N 0.249 119.364 119.070 0.075 0.000 2.353 146 H HA -0.022 4.534 4.556 -0.000 0.000 0.300 146 H C 2.213 177.583 175.328 0.069 0.000 1.090 146 H CA 2.186 58.269 56.048 0.059 0.000 1.327 146 H CB -0.306 29.492 29.762 0.060 0.000 1.383 146 H HN 0.398 nan 8.280 nan 0.000 0.508 147 Q N -0.247 119.634 119.800 0.135 0.000 2.230 147 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 147 Q C 1.596 177.638 176.000 0.071 0.000 0.963 147 Q CA 1.731 57.585 55.803 0.085 0.000 0.866 147 Q CB 0.224 29.006 28.738 0.073 0.000 0.931 147 Q HN 0.619 nan 8.270 nan 0.000 0.452 148 T N -5.163 109.444 114.554 0.089 0.000 3.084 148 T HA 0.402 4.752 4.350 -0.000 0.000 0.270 148 T C 0.858 175.697 174.700 0.232 0.000 1.008 148 T CA 0.048 62.249 62.100 0.169 0.000 0.900 148 T CB 0.617 69.507 68.868 0.037 0.000 1.084 148 T HN 0.346 nan 8.240 nan 0.000 0.538 149 G N 1.207 110.094 108.800 0.147 0.000 2.298 149 G HA2 0.225 4.185 3.960 -0.000 0.000 0.287 149 G HA3 0.225 4.185 3.960 -0.000 0.000 0.287 149 G C 0.938 175.907 174.900 0.114 0.000 1.075 149 G CA 0.038 45.193 45.100 0.091 0.000 0.960 149 G HN 1.749 nan 8.290 nan 0.000 0.502 150 G N -0.872 108.035 108.800 0.177 0.000 2.295 150 G HA2 -0.051 3.908 3.960 -0.000 0.000 0.287 150 G HA3 -0.051 3.908 3.960 -0.000 0.000 0.287 150 G C 0.921 176.016 174.900 0.325 0.000 1.055 150 G CA 0.501 45.800 45.100 0.332 0.000 0.922 150 G HN 1.998 nan 8.290 nan 0.000 0.503 151 L N -3.627 117.645 121.223 0.083 0.000 4.232 151 L HA -0.287 4.053 4.340 -0.000 0.000 0.415 151 L C 1.731 178.667 176.870 0.110 0.000 1.168 151 L CA 1.097 55.812 54.840 -0.209 0.000 0.966 151 L CB -1.843 39.860 42.059 -0.594 0.000 2.052 151 L HN 0.479 nan 8.230 nan 0.000 0.887 152 F N -0.046 119.893 119.950 -0.019 0.000 2.206 152 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 152 F C 1.185 176.927 175.800 -0.097 0.000 1.090 152 F CA 0.992 58.925 58.000 -0.113 0.000 1.323 152 F CB 0.213 39.004 39.000 -0.348 0.000 1.028 152 F HN -0.028 nan 8.300 nan 0.000 0.492 153 Y N 0.383 120.894 120.300 0.352 0.000 2.320 153 Y HA 0.311 4.861 4.550 -0.000 0.000 0.334 153 Y C 0.990 177.047 175.900 0.262 0.000 1.055 153 Y CA -0.939 57.311 58.100 0.251 0.000 1.143 153 Y CB 0.887 39.486 38.460 0.232 0.000 1.193 153 Y HN -0.117 nan 8.280 nan 0.000 0.477 154 I N 1.489 122.230 120.570 0.284 0.000 2.731 154 I HA -0.000 4.170 4.170 -0.000 0.000 0.260 154 I C 0.506 176.663 176.117 0.066 0.000 1.138 154 I CA 0.567 61.901 61.300 0.058 0.000 1.461 154 I CB 0.130 37.932 38.000 -0.331 0.000 1.128 154 I HN 0.455 nan 8.210 nan 0.000 0.438 155 K N 1.394 121.854 120.400 0.099 0.000 2.400 155 K HA 0.409 4.729 4.320 -0.000 0.000 0.246 155 K C -0.581 176.058 176.600 0.065 0.000 0.995 155 K CA -0.752 55.590 56.287 0.090 0.000 0.840 155 K CB 1.773 34.339 32.500 0.109 0.000 1.293 155 K HN -0.132 nan 8.250 nan 0.000 0.445 156 E N 0.850 121.088 120.200 0.064 0.000 2.452 156 E HA -0.048 4.302 4.350 -0.000 0.000 0.261 156 E C 0.490 177.118 176.600 0.047 0.000 0.987 156 E CA -0.226 56.203 56.400 0.049 0.000 0.926 156 E CB 0.862 30.624 29.700 0.103 0.000 0.934 156 E HN 0.471 nan 8.360 nan 0.000 0.452 157 V N 3.823 123.666 119.914 -0.118 0.000 2.270 157 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 157 V C 1.192 177.211 176.094 -0.125 0.000 1.043 157 V CA 1.458 63.640 62.300 -0.196 0.000 1.014 157 V CB -0.490 31.127 31.823 -0.343 0.000 0.645 157 V HN 0.683 nan 8.190 nan 0.000 0.447 158 N N 1.045 119.696 118.700 -0.081 0.000 2.482 158 N HA 0.023 4.762 4.740 -0.000 0.000 0.242 158 N C 1.036 176.380 175.510 -0.278 0.000 1.100 158 N CA 0.150 53.123 53.050 -0.128 0.000 0.946 158 N CB 0.682 39.133 38.487 -0.060 0.000 1.227 158 N HN 0.342 nan 8.380 nan 0.000 0.508 159 E N 2.037 121.892 120.200 -0.575 0.000 2.265 159 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 159 E C 1.019 177.220 176.600 -0.665 0.000 0.996 159 E CA 0.760 56.440 56.400 -1.199 0.000 0.832 159 E CB 0.125 29.297 29.700 -0.879 0.000 0.756 159 E HN 0.702 nan 8.360 nan 0.000 0.491 160 A N 1.406 124.040 122.820 -0.310 0.000 2.119 160 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 160 A C 1.570 179.116 177.584 -0.063 0.000 1.153 160 A CA 0.678 52.622 52.037 -0.155 0.000 0.692 160 A CB -0.065 18.869 19.000 -0.110 0.000 0.799 160 A HN 0.092 nan 8.150 nan 0.000 0.458 161 N N -0.997 117.703 118.700 0.000 0.000 2.398 161 N HA 0.005 4.745 4.740 -0.000 0.000 0.188 161 N C 0.706 176.406 175.510 0.316 0.000 1.122 161 N CA 0.282 53.399 53.050 0.112 0.000 0.866 161 N CB -0.276 38.300 38.487 0.149 0.000 0.970 161 N HN 0.469 nan 8.380 nan 0.000 0.462 162 Y N 1.064 121.412 120.300 0.079 0.000 2.207 162 Y HA -0.048 4.502 4.550 -0.000 0.000 0.287 162 Y C -0.450 175.546 175.900 0.161 0.000 1.156 162 Y CA 0.248 58.452 58.100 0.174 0.000 1.182 162 Y CB -1.705 36.767 38.460 0.019 0.000 0.979 162 Y HN 0.133 nan 8.280 nan 0.000 0.521 163 P HA -0.102 nan 4.420 nan 0.000 0.234 163 P C 1.052 178.353 177.300 0.001 0.000 1.167 163 P CA 1.455 64.617 63.100 0.104 0.000 0.763 163 P CB -0.185 31.560 31.700 0.075 0.000 0.835 164 H N -1.630 117.272 119.070 -0.280 0.000 2.547 164 H HA -0.008 4.548 4.556 -0.000 0.000 0.272 164 H C 0.422 175.203 175.328 -0.911 0.000 0.989 164 H CA 0.972 56.675 56.048 -0.575 0.000 1.214 164 H CB -0.429 28.865 29.762 -0.780 0.000 1.389 164 H HN 0.122 nan 8.280 nan 0.000 0.577 165 Y N -1.004 118.906 120.300 -0.650 0.000 2.625 165 Y HA 0.212 4.762 4.550 -0.000 0.000 0.285 165 Y C 0.282 175.894 175.900 -0.481 0.000 1.168 165 Y CA -0.583 56.758 58.100 -1.265 0.000 1.250 165 Y CB -0.198 37.687 38.460 -0.959 0.000 1.130 165 Y HN 0.214 nan 8.280 nan 0.000 0.526 166 c N 1.893 120.454 118.600 -0.065 0.000 2.223 166 c HA 0.334 4.904 4.570 -0.000 0.000 0.324 166 c C 0.023 174.276 174.090 0.271 0.000 1.196 166 c CA -0.850 55.561 56.329 0.137 0.000 1.628 166 c CB -1.063 41.524 42.510 0.129 0.000 2.229 166 c HN 0.390 nan 8.230 nan 0.000 0.486 167 D N 3.770 124.403 120.400 0.389 0.000 2.422 167 D HA 0.108 4.748 4.640 -0.000 0.000 0.227 167 D C 1.523 177.893 176.300 0.117 0.000 1.190 167 D CA 0.077 54.258 54.000 0.302 0.000 0.905 167 D CB 1.092 42.126 40.800 0.390 0.000 1.034 167 D HN 0.764 nan 8.370 nan 0.000 0.507 168 T N -0.557 114.043 114.554 0.077 0.000 3.098 168 T HA -0.170 4.179 4.350 -0.000 0.000 0.266 168 T C 1.726 176.403 174.700 -0.038 0.000 1.145 168 T CA 1.260 63.370 62.100 0.017 0.000 1.092 168 T CB -0.451 68.436 68.868 0.031 0.000 0.908 168 T HN 0.393 nan 8.240 nan 0.000 0.526 169 T N -1.091 113.436 114.554 -0.046 0.000 3.055 169 T HA 0.015 4.365 4.350 -0.000 0.000 0.265 169 T C 0.918 175.523 174.700 -0.157 0.000 1.111 169 T CA 0.035 62.085 62.100 -0.083 0.000 1.118 169 T CB -0.296 68.528 68.868 -0.074 0.000 0.909 169 T HN 0.253 nan 8.240 nan 0.000 0.501 170 Q N 2.232 121.887 119.800 -0.243 0.000 2.364 170 Q HA 0.219 4.559 4.340 -0.000 0.000 0.267 170 Q C 1.598 177.308 176.000 -0.484 0.000 0.999 170 Q CA 0.433 55.924 55.803 -0.521 0.000 0.886 170 Q CB 1.439 29.592 28.738 -0.974 0.000 1.243 170 Q HN 0.603 nan 8.270 nan 0.000 0.415 171 S N 1.485 116.930 115.700 -0.424 0.000 2.453 171 S HA -0.163 4.306 4.470 -0.000 0.000 0.231 171 S C 1.414 175.939 174.600 -0.126 0.000 1.005 171 S CA 1.097 59.179 58.200 -0.196 0.000 0.949 171 S CB -0.427 62.725 63.200 -0.079 0.000 0.774 171 S HN 0.686 nan 8.310 nan 0.000 0.510 172 Y N 1.107 121.417 120.300 0.016 0.000 2.511 172 Y HA 0.528 5.078 4.550 -0.000 0.000 0.279 172 Y C 1.544 177.452 175.900 0.014 0.000 1.157 172 Y CA -1.021 57.087 58.100 0.015 0.000 1.300 172 Y CB -1.303 37.165 38.460 0.012 0.000 1.052 172 Y HN 0.339 nan 8.280 nan 0.000 0.529 173 G N 0.600 109.366 108.800 -0.057 0.000 2.594 173 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.297 173 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.297 173 G C -0.357 174.608 174.900 0.109 0.000 1.273 173 G CA 0.397 45.504 45.100 0.012 0.000 0.974 173 G HN 0.630 nan 8.290 nan 0.000 0.552 174 c N 1.805 120.482 118.600 0.128 0.000 3.495 174 c HA 0.471 5.041 4.570 -0.000 0.000 0.201 174 c C -0.584 173.673 174.090 0.280 0.000 1.408 174 c CA 0.068 56.529 56.329 0.220 0.000 1.367 174 c CB 0.853 43.504 42.510 0.235 0.000 1.845 174 c HN 0.667 nan 8.230 nan 0.000 0.500 175 P HA -0.095 nan 4.420 nan 0.000 0.222 175 P C 1.301 178.678 177.300 0.129 0.000 1.147 175 P CA 1.445 64.640 63.100 0.159 0.000 0.790 175 P CB 0.322 32.101 31.700 0.132 0.000 0.780 176 A N -0.577 122.333 122.820 0.150 0.000 2.169 176 A HA 0.462 4.781 4.320 -0.000 0.000 0.212 176 A C 1.092 178.654 177.584 -0.036 0.000 1.153 176 A CA 0.909 52.940 52.037 -0.010 0.000 0.756 176 A CB -0.705 18.168 19.000 -0.213 0.000 0.813 176 A HN 0.397 nan 8.150 nan 0.000 0.471 177 G N -1.839 106.983 108.800 0.037 0.000 2.379 177 G HA2 0.055 4.015 3.960 -0.000 0.000 0.609 177 G HA3 0.055 4.015 3.960 -0.000 0.000 0.609 177 G C -0.059 174.902 174.900 0.101 0.000 1.484 177 G CA -0.111 45.018 45.100 0.049 0.000 0.921 177 G HN 0.055 nan 8.290 nan 0.000 0.658 178 Q N 0.031 119.900 119.800 0.116 0.000 2.234 178 Q HA -0.064 4.276 4.340 -0.000 0.000 0.206 178 Q C 2.365 178.443 176.000 0.129 0.000 0.980 178 Q CA 1.823 57.709 55.803 0.138 0.000 0.869 178 Q CB 0.049 28.847 28.738 0.100 0.000 0.912 178 Q HN 1.018 nan 8.270 nan 0.000 0.436 179 A N -0.300 122.580 122.820 0.099 0.000 2.507 179 A HA 0.457 4.777 4.320 -0.000 0.000 0.270 179 A C 1.325 178.958 177.584 0.082 0.000 1.318 179 A CA 0.362 52.484 52.037 0.141 0.000 0.924 179 A CB 0.196 19.304 19.000 0.180 0.000 1.061 179 A HN 0.253 nan 8.150 nan 0.000 0.516 180 A N -1.400 121.296 122.820 -0.207 0.000 2.348 180 A HA 0.396 4.716 4.320 -0.000 0.000 0.224 180 A C 0.526 177.286 177.584 -1.373 0.000 1.227 180 A CA 0.277 51.896 52.037 -0.696 0.000 0.885 180 A CB -0.221 18.331 19.000 -0.747 0.000 0.933 180 A HN 0.460 nan 8.150 nan 0.000 0.506 181 Y N -0.134 119.792 120.300 -0.623 0.000 2.751 181 Y HA 0.273 4.823 4.550 -0.000 0.000 0.289 181 Y C 0.315 175.821 175.900 -0.657 0.000 1.110 181 Y CA -1.719 55.904 58.100 -0.796 0.000 1.251 181 Y CB -0.869 37.299 38.460 -0.487 0.000 1.178 181 Y HN 0.462 nan 8.280 nan 0.000 0.540 182 Y N -1.299 118.663 120.300 -0.563 0.000 2.258 182 Y HA 0.586 5.136 4.550 -0.000 0.000 0.345 182 Y C 1.111 176.654 175.900 -0.595 0.000 1.303 182 Y CA -1.731 55.899 58.100 -0.783 0.000 1.537 182 Y CB 0.032 37.839 38.460 -1.089 0.000 1.383 182 Y HN 0.129 nan 8.280 nan 0.000 0.606 183 G N 1.490 110.099 108.800 -0.318 0.000 2.343 183 G HA2 0.431 4.391 3.960 -0.000 0.000 0.254 183 G HA3 0.431 4.391 3.960 -0.000 0.000 0.254 183 G C -0.528 174.349 174.900 -0.038 0.000 1.277 183 G CA -0.865 44.132 45.100 -0.171 0.000 0.909 183 G HN 0.676 nan 8.290 nan 0.000 0.502 184 R N 1.435 121.903 120.500 -0.054 0.000 2.698 184 R HA 0.684 5.023 4.340 -0.000 0.000 0.275 184 R C 0.339 176.636 176.300 -0.005 0.000 1.001 184 R CA -0.043 56.039 56.100 -0.030 0.000 0.896 184 R CB 2.116 32.365 30.300 -0.085 0.000 1.218 184 R HN 1.250 nan 8.270 nan 0.000 0.462 185 G N 2.330 111.164 108.800 0.058 0.000 2.741 185 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.222 185 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.222 185 G C -1.900 173.067 174.900 0.112 0.000 1.364 185 G CA -0.502 44.684 45.100 0.144 0.000 0.866 185 G HN 0.453 nan 8.290 nan 0.000 0.555 186 P HA 0.018 nan 4.420 nan 0.000 0.223 186 P C 1.530 178.769 177.300 -0.101 0.000 1.151 186 P CA 2.068 65.027 63.100 -0.234 0.000 0.787 186 P CB -0.117 31.269 31.700 -0.524 0.000 0.788 187 I N -5.856 114.703 120.570 -0.019 0.000 3.974 187 I HA 0.311 4.481 4.170 -0.000 0.000 0.334 187 I C -0.250 175.849 176.117 -0.030 0.000 1.437 187 I CA -0.402 60.886 61.300 -0.020 0.000 1.113 187 I CB -0.342 37.661 38.000 0.005 0.000 1.063 187 I HN -0.341 nan 8.210 nan 0.000 0.400 188 Q N 1.847 121.638 119.800 -0.015 0.000 2.452 188 Q HA -0.175 4.165 4.340 -0.000 0.000 0.318 188 Q C -0.248 175.710 176.000 -0.069 0.000 1.386 188 Q CA 0.539 56.325 55.803 -0.028 0.000 0.872 188 Q CB -1.489 27.244 28.738 -0.009 0.000 1.151 188 Q HN 0.653 nan 8.270 nan 0.000 0.417 189 L N 0.443 121.601 121.223 -0.108 0.000 2.499 189 L HA 0.142 4.482 4.340 -0.000 0.000 0.273 189 L C -0.010 176.725 176.870 -0.226 0.000 1.195 189 L CA 1.055 55.769 54.840 -0.209 0.000 0.882 189 L CB 0.790 42.580 42.059 -0.449 0.000 1.133 189 L HN 0.266 nan 8.230 nan 0.000 0.483 190 S N 3.392 119.026 115.700 -0.110 0.000 2.546 190 S HA 0.734 5.203 4.470 -0.000 0.000 0.274 190 S C -1.939 172.722 174.600 0.101 0.000 1.121 190 S CA -0.471 57.667 58.200 -0.102 0.000 0.887 190 S CB 1.025 64.024 63.200 -0.335 0.000 1.094 190 S HN 0.676 nan 8.310 nan 0.000 0.474 191 W N 2.139 123.413 121.300 -0.043 0.000 3.078 191 W HA -0.217 4.443 4.660 0.000 0.000 0.458 191 W C 0.916 177.222 176.519 -0.356 0.000 1.788 191 W CA 0.041 57.207 57.345 -0.298 0.000 0.459 191 W CB -0.806 28.072 29.460 -0.970 0.000 2.859 191 W HN 0.923 nan 8.180 nan 0.000 0.416 192 N N 1.698 120.224 118.700 -0.290 0.000 2.091 192 N HA -0.278 4.462 4.740 -0.000 0.000 0.193 192 N C 1.313 176.759 175.510 -0.107 0.000 1.021 192 N CA 2.749 55.409 53.050 -0.650 0.000 0.862 192 N CB -1.118 36.962 38.487 -0.678 0.000 1.018 192 N HN 0.614 nan 8.380 nan 0.000 0.429 193 F N 0.180 120.261 119.950 0.219 0.000 2.259 193 F HA 0.246 4.773 4.527 -0.000 0.000 0.298 193 F C 1.766 177.650 175.800 0.140 0.000 1.088 193 F CA 0.285 58.427 58.000 0.236 0.000 1.358 193 F CB -1.137 37.993 39.000 0.216 0.000 1.040 193 F HN -0.064 nan 8.300 nan 0.000 0.505 194 N N -0.698 117.983 118.700 -0.032 0.000 2.216 194 N HA -0.133 4.607 4.740 -0.000 0.000 0.183 194 N C 1.479 176.868 175.510 -0.201 0.000 1.017 194 N CA 1.098 54.174 53.050 0.044 0.000 0.861 194 N CB -0.399 38.131 38.487 0.072 0.000 0.986 194 N HN 0.186 nan 8.380 nan 0.000 0.428 195 Y N 1.402 121.589 120.300 -0.188 0.000 2.181 195 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 195 Y C 2.425 178.173 175.900 -0.254 0.000 1.146 195 Y CA 1.216 59.194 58.100 -0.203 0.000 1.164 195 Y CB -0.179 38.245 38.460 -0.059 0.000 0.982 195 Y HN -0.030 nan 8.280 nan 0.000 0.515 196 K N 0.704 121.039 120.400 -0.108 0.000 2.002 196 K HA -0.159 4.160 4.320 -0.000 0.000 0.209 196 K C 2.171 178.631 176.600 -0.234 0.000 1.048 196 K CA 1.721 57.851 56.287 -0.262 0.000 0.930 196 K CB -0.756 31.418 32.500 -0.543 0.000 0.714 196 K HN 0.157 nan 8.250 nan 0.000 0.438 197 A N 0.612 123.326 122.820 -0.177 0.000 1.873 197 A HA 0.028 4.348 4.320 -0.000 0.000 0.215 197 A C 2.432 179.734 177.584 -0.470 0.000 1.186 197 A CA 2.035 53.989 52.037 -0.138 0.000 0.616 197 A CB -1.225 17.851 19.000 0.126 0.000 0.823 197 A HN 0.475 nan 8.150 nan 0.000 0.442 198 A N -0.405 121.780 122.820 -1.058 0.000 1.883 198 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 198 A C 2.431 179.600 177.584 -0.691 0.000 1.186 198 A CA 2.127 53.188 52.037 -1.626 0.000 0.624 198 A CB -1.462 16.614 19.000 -1.541 0.000 0.822 198 A HN 0.755 nan 8.150 nan 0.000 0.444 199 G N -0.441 108.112 108.800 -0.412 0.000 2.418 199 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.217 199 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.217 199 G C 1.152 175.959 174.900 -0.156 0.000 1.158 199 G CA 1.209 46.181 45.100 -0.213 0.000 0.771 199 G HN 0.446 nan 8.290 nan 0.000 0.545 200 D N 1.034 121.340 120.400 -0.158 0.000 2.123 200 D HA -0.068 4.572 4.640 -0.000 0.000 0.196 200 D C 2.797 179.065 176.300 -0.053 0.000 0.992 200 D CA 1.328 55.274 54.000 -0.089 0.000 0.833 200 D CB -0.430 40.328 40.800 -0.070 0.000 0.954 200 D HN 0.309 nan 8.370 nan 0.000 0.455 201 A N 0.162 122.949 122.820 -0.054 0.000 1.930 201 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 201 A C 2.232 179.833 177.584 0.030 0.000 1.175 201 A CA 0.784 52.855 52.037 0.058 0.000 0.627 201 A CB -0.512 18.638 19.000 0.251 0.000 0.815 201 A HN 0.237 nan 8.150 nan 0.000 0.443 202 L N -1.278 119.932 121.223 -0.022 0.000 2.558 202 L HA 0.205 4.544 4.340 -0.000 0.000 0.225 202 L C 1.582 178.432 176.870 -0.033 0.000 1.128 202 L CA 0.469 55.301 54.840 -0.012 0.000 0.868 202 L CB -0.178 41.878 42.059 -0.006 0.000 1.006 202 L HN 0.553 nan 8.230 nan 0.000 0.454 203 G N 1.426 110.202 108.800 -0.040 0.000 2.176 203 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.252 203 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.252 203 G C -0.019 174.862 174.900 -0.032 0.000 1.024 203 G CA 0.123 45.202 45.100 -0.035 0.000 0.755 203 G HN 0.337 nan 8.290 nan 0.000 0.507 204 I N -0.252 120.294 120.570 -0.040 0.000 2.466 204 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 204 I C -0.142 175.953 176.117 -0.036 0.000 1.026 204 I CA -1.124 60.159 61.300 -0.029 0.000 1.078 204 I CB 1.859 39.847 38.000 -0.020 0.000 1.249 204 I HN -0.002 nan 8.210 nan 0.000 0.429 205 N N 6.671 125.357 118.700 -0.023 0.000 2.671 205 N HA 0.179 4.919 4.740 -0.000 0.000 0.274 205 N C 0.583 176.094 175.510 0.001 0.000 1.188 205 N CA 0.243 53.280 53.050 -0.021 0.000 1.065 205 N CB 0.385 38.863 38.487 -0.014 0.000 1.415 205 N HN 0.632 nan 8.380 nan 0.000 0.511 206 L N 1.787 123.013 121.223 0.005 0.000 2.418 206 L HA -0.040 4.299 4.340 -0.000 0.000 0.218 206 L C 1.921 178.865 176.870 0.123 0.000 1.125 206 L CA 0.169 55.054 54.840 0.075 0.000 0.835 206 L CB -0.130 41.985 42.059 0.093 0.000 0.953 206 L HN 0.390 nan 8.230 nan 0.000 0.454 207 L N 0.481 121.746 121.223 0.071 0.000 2.017 207 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 207 L C 2.605 179.561 176.870 0.144 0.000 1.073 207 L CA 2.082 56.988 54.840 0.111 0.000 0.745 207 L CB -0.476 41.551 42.059 -0.053 0.000 0.894 207 L HN 0.142 nan 8.230 nan 0.000 0.432 208 A N -1.079 121.780 122.820 0.065 0.000 1.929 208 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 208 A C 1.411 179.013 177.584 0.030 0.000 1.176 208 A CA 1.286 53.355 52.037 0.053 0.000 0.628 208 A CB -0.416 18.603 19.000 0.032 0.000 0.816 208 A HN 0.507 nan 8.150 nan 0.000 0.444 209 N N -0.505 118.209 118.700 0.023 0.000 2.886 209 N HA 0.221 4.960 4.740 -0.000 0.000 0.285 209 N C -2.332 173.175 175.510 -0.004 0.000 1.706 209 N CA -1.894 51.174 53.050 0.030 0.000 0.904 209 N CB 1.085 39.593 38.487 0.034 0.000 1.224 209 N HN 0.108 nan 8.380 nan 0.000 0.488 210 P HA -0.086 nan 4.420 nan 0.000 0.223 210 P C 0.876 177.978 177.300 -0.330 0.000 1.151 210 P CA 0.812 63.705 63.100 -0.345 0.000 0.787 210 P CB 0.103 31.171 31.700 -1.053 0.000 0.788 211 Y N 0.272 120.432 120.300 -0.232 0.000 2.403 211 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 211 Y C 2.543 178.390 175.900 -0.089 0.000 1.143 211 Y CA 0.645 58.642 58.100 -0.171 0.000 1.257 211 Y CB -1.326 37.046 38.460 -0.148 0.000 0.984 211 Y HN -0.172 nan 8.280 nan 0.000 0.550 212 L N -1.018 120.251 121.223 0.076 0.000 2.137 212 L HA -0.268 4.072 4.340 -0.000 0.000 0.213 212 L C 2.039 178.952 176.870 0.071 0.000 1.085 212 L CA 0.926 55.807 54.840 0.069 0.000 0.760 212 L CB -0.804 41.290 42.059 0.059 0.000 0.893 212 L HN 0.139 nan 8.230 nan 0.000 0.434 213 V N 0.236 120.173 119.914 0.039 0.000 2.809 213 V HA -0.197 3.923 4.120 -0.000 0.000 0.256 213 V C 2.142 178.236 176.094 -0.001 0.000 1.080 213 V CA 1.845 64.169 62.300 0.040 0.000 1.102 213 V CB -0.628 31.210 31.823 0.026 0.000 0.705 213 V HN 0.672 nan 8.190 nan 0.000 0.475 214 E N -0.721 119.414 120.200 -0.110 0.000 2.498 214 E HA 0.022 4.372 4.350 -0.000 0.000 0.203 214 E C 1.615 177.915 176.600 -0.500 0.000 1.013 214 E CA 0.048 56.219 56.400 -0.383 0.000 0.927 214 E CB 0.157 29.692 29.700 -0.274 0.000 1.012 214 E HN 0.610 nan 8.360 nan 0.000 0.482 215 Q N 0.177 119.938 119.800 -0.064 0.000 2.369 215 Q HA 0.104 4.444 4.340 -0.000 0.000 0.254 215 Q C -0.217 175.986 176.000 0.337 0.000 0.858 215 Q CA 0.162 56.018 55.803 0.088 0.000 0.961 215 Q CB 0.907 29.685 28.738 0.067 0.000 1.119 215 Q HN 0.076 nan 8.270 nan 0.000 0.538 216 D N 0.678 121.285 120.400 0.344 0.000 2.471 216 D HA 0.134 4.774 4.640 -0.000 0.000 0.245 216 D C -2.049 174.332 176.300 0.134 0.000 1.116 216 D CA -2.093 52.031 54.000 0.207 0.000 0.853 216 D CB 1.990 42.856 40.800 0.111 0.000 1.123 216 D HN -0.135 nan 8.370 nan 0.000 0.540 217 P HA -0.067 nan 4.420 nan 0.000 0.219 217 P C 1.120 178.417 177.300 -0.007 0.000 1.150 217 P CA 0.645 63.477 63.100 -0.447 0.000 0.814 217 P CB 0.357 31.686 31.700 -0.618 0.000 0.787 218 A N 0.143 122.991 122.820 0.046 0.000 1.902 218 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 218 A C 2.460 180.118 177.584 0.123 0.000 1.181 218 A CA 1.744 53.842 52.037 0.103 0.000 0.623 218 A CB -1.649 17.371 19.000 0.033 0.000 0.818 218 A HN 0.047 nan 8.150 nan 0.000 0.443 219 V N -0.033 119.934 119.914 0.090 0.000 2.295 219 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 219 V C 3.075 179.233 176.094 0.107 0.000 1.049 219 V CA 1.960 64.314 62.300 0.089 0.000 1.024 219 V CB -1.369 30.497 31.823 0.073 0.000 0.648 219 V HN 0.622 nan 8.190 nan 0.000 0.447 220 A N -0.851 122.033 122.820 0.106 0.000 1.873 220 A HA -0.286 4.033 4.320 -0.000 0.000 0.218 220 A C 1.968 179.593 177.584 0.068 0.000 1.193 220 A CA 2.290 54.371 52.037 0.073 0.000 0.629 220 A CB -1.023 18.036 19.000 0.098 0.000 0.826 220 A HN 0.667 nan 8.150 nan 0.000 0.447 221 W N -0.117 121.264 121.300 0.136 0.000 2.358 221 W HA -0.096 4.564 4.660 -0.000 0.000 0.303 221 W C 2.391 178.975 176.519 0.109 0.000 1.208 221 W CA 1.382 58.809 57.345 0.136 0.000 1.274 221 W CB -0.047 29.447 29.460 0.056 0.000 1.138 221 W HN 0.246 nan 8.180 nan 0.000 0.515 222 K N -0.288 120.290 120.400 0.298 0.000 2.103 222 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 222 K C 2.042 178.803 176.600 0.269 0.000 1.048 222 K CA 2.134 58.565 56.287 0.240 0.000 0.930 222 K CB -0.735 31.871 32.500 0.177 0.000 0.716 222 K HN 0.259 nan 8.250 nan 0.000 0.444 223 T N -1.851 112.837 114.554 0.223 0.000 2.788 223 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 223 T C 2.105 177.032 174.700 0.379 0.000 1.044 223 T CA 1.256 63.504 62.100 0.247 0.000 1.139 223 T CB -0.639 68.274 68.868 0.074 0.000 0.867 223 T HN 0.260 nan 8.240 nan 0.000 0.454 224 G N 1.547 110.557 108.800 0.350 0.000 2.402 224 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.216 224 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.216 224 G C 1.559 176.715 174.900 0.427 0.000 1.162 224 G CA 0.652 46.041 45.100 0.480 0.000 0.777 224 G HN 0.524 nan 8.290 nan 0.000 0.539 225 L N -1.041 120.246 121.223 0.107 0.000 2.141 225 L HA 0.006 4.346 4.340 -0.000 0.000 0.209 225 L C 2.585 179.147 176.870 -0.514 0.000 1.094 225 L CA 1.029 55.627 54.840 -0.403 0.000 0.763 225 L CB -0.387 41.391 42.059 -0.470 0.000 0.908 225 L HN 0.501 nan 8.230 nan 0.000 0.437 226 W N 0.442 121.553 121.300 -0.315 0.000 2.333 226 W HA -0.331 4.329 4.660 -0.000 0.000 0.316 226 W C 2.608 179.036 176.519 -0.152 0.000 1.215 226 W CA 1.717 58.910 57.345 -0.252 0.000 1.278 226 W CB -0.780 28.716 29.460 0.061 0.000 1.154 226 W HN 0.100 nan 8.180 nan 0.000 0.486 227 Y N -0.023 120.077 120.300 -0.334 0.000 2.097 227 Y HA -0.296 4.253 4.550 -0.000 0.000 0.282 227 Y C 2.574 178.272 175.900 -0.336 0.000 1.152 227 Y CA 2.665 60.420 58.100 -0.575 0.000 1.136 227 Y CB -1.328 37.057 38.460 -0.124 0.000 0.975 227 Y HN 0.226 nan 8.280 nan 0.000 0.498 228 W N 1.253 122.525 121.300 -0.048 0.000 2.342 228 W HA -0.253 4.407 4.660 -0.000 0.000 0.297 228 W C 1.035 177.446 176.519 -0.180 0.000 1.213 228 W CA 2.102 59.438 57.345 -0.014 0.000 1.251 228 W CB -0.292 29.159 29.460 -0.016 0.000 1.136 228 W HN 0.241 nan 8.180 nan 0.000 0.526 229 N N -0.726 117.806 118.700 -0.280 0.000 2.254 229 N HA -0.065 4.675 4.740 -0.000 0.000 0.190 229 N C 1.448 176.768 175.510 -0.317 0.000 1.107 229 N CA 1.177 54.041 53.050 -0.310 0.000 0.869 229 N CB 0.520 38.727 38.487 -0.468 0.000 0.983 229 N HN 0.121 nan 8.380 nan 0.000 0.487 230 S N -1.125 114.288 115.700 -0.477 0.000 2.628 230 S HA 0.198 4.668 4.470 -0.000 0.000 0.246 230 S C 0.331 174.618 174.600 -0.522 0.000 1.062 230 S CA -0.343 57.608 58.200 -0.416 0.000 1.028 230 S CB 0.701 63.672 63.200 -0.382 0.000 0.985 230 S HN -0.109 nan 8.310 nan 0.000 0.551 231 Q N 1.703 121.036 119.800 -0.778 0.000 2.312 231 Q HA 0.501 4.841 4.340 -0.000 0.000 0.263 231 Q C -0.475 175.152 176.000 -0.621 0.000 0.995 231 Q CA -0.424 54.870 55.803 -0.849 0.000 0.853 231 Q CB 1.585 29.385 28.738 -1.563 0.000 1.300 231 Q HN 0.205 nan 8.270 nan 0.000 0.448 232 N N 1.003 119.471 118.700 -0.388 0.000 2.415 232 N HA 0.028 4.768 4.740 -0.000 0.000 0.176 232 N C 1.025 176.433 175.510 -0.169 0.000 1.042 232 N CA 0.949 53.852 53.050 -0.245 0.000 0.902 232 N CB 0.138 38.529 38.487 -0.161 0.000 0.986 232 N HN 0.851 nan 8.380 nan 0.000 0.447 233 G N 1.380 110.087 108.800 -0.155 0.000 2.582 233 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.288 233 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.288 233 G C -1.807 173.095 174.900 0.003 0.000 1.247 233 G CA 0.253 45.367 45.100 0.022 0.000 0.972 233 G HN 0.239 nan 8.290 nan 0.000 0.557 234 P HA 0.257 nan 4.420 nan 0.000 0.247 234 P C 0.987 178.273 177.300 -0.023 0.000 1.225 234 P CA 1.521 64.623 63.100 0.003 0.000 0.768 234 P CB -0.077 31.634 31.700 0.019 0.000 1.020 235 G N -0.373 108.400 108.800 -0.044 0.000 2.828 235 G HA2 0.405 4.365 3.960 -0.000 0.000 0.244 235 G HA3 0.405 4.365 3.960 -0.000 0.000 0.244 235 G C 0.333 175.189 174.900 -0.072 0.000 1.365 235 G CA 0.042 45.103 45.100 -0.065 0.000 1.041 235 G HN 0.081 nan 8.290 nan 0.000 0.560 236 T N -2.766 111.739 114.554 -0.082 0.000 3.091 236 T HA 0.412 4.762 4.350 -0.000 0.000 0.277 236 T C 0.401 175.047 174.700 -0.090 0.000 0.996 236 T CA 0.273 62.327 62.100 -0.076 0.000 0.897 236 T CB -0.506 68.327 68.868 -0.059 0.000 1.109 236 T HN 0.763 nan 8.240 nan 0.000 0.534 237 M N -0.180 119.349 119.600 -0.119 0.000 2.682 237 M HA 0.583 5.063 4.480 -0.000 0.000 0.272 237 M C -0.880 175.304 176.300 -0.194 0.000 1.232 237 M CA -0.996 54.223 55.300 -0.134 0.000 0.849 237 M CB 1.374 33.904 32.600 -0.118 0.000 1.695 237 M HN -0.012 nan 8.290 nan 0.000 0.481 238 T N -1.755 112.674 114.554 -0.208 0.000 2.918 238 T HA 0.358 4.708 4.350 -0.000 0.000 0.302 238 T C -2.256 172.207 174.700 -0.394 0.000 1.045 238 T CA -1.003 60.916 62.100 -0.302 0.000 1.114 238 T CB 0.408 69.124 68.868 -0.253 0.000 0.965 238 T HN 0.546 nan 8.240 nan 0.000 0.540 239 P HA -0.170 nan 4.420 nan 0.000 0.216 239 P C 1.304 178.088 177.300 -0.861 0.000 1.150 239 P CA 1.390 63.878 63.100 -1.020 0.000 0.843 239 P CB -0.131 30.398 31.700 -1.952 0.000 0.787 240 H N -0.163 118.413 119.070 -0.823 0.000 2.319 240 H HA -0.130 4.426 4.556 -0.000 0.000 0.297 240 H C 1.654 176.946 175.328 -0.061 0.000 1.097 240 H CA 2.296 58.249 56.048 -0.159 0.000 1.285 240 H CB -0.826 28.946 29.762 0.016 0.000 1.368 240 H HN 0.124 nan 8.280 nan 0.000 0.495 241 N N -0.484 118.129 118.700 -0.145 0.000 2.270 241 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 241 N C 2.013 177.434 175.510 -0.147 0.000 1.016 241 N CA 0.559 53.521 53.050 -0.146 0.000 0.870 241 N CB -0.100 38.352 38.487 -0.058 0.000 0.979 241 N HN 0.479 nan 8.380 nan 0.000 0.431 242 A N 1.402 124.122 122.820 -0.167 0.000 1.917 242 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 242 A C 1.950 179.495 177.584 -0.064 0.000 1.182 242 A CA 1.227 53.187 52.037 -0.128 0.000 0.633 242 A CB -0.421 18.469 19.000 -0.184 0.000 0.819 242 A HN 0.164 nan 8.150 nan 0.000 0.448 243 I N -0.687 119.859 120.570 -0.040 0.000 2.339 243 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 243 I C 2.486 178.597 176.117 -0.010 0.000 1.096 243 I CA 0.931 62.260 61.300 0.048 0.000 1.408 243 I CB -1.418 36.698 38.000 0.193 0.000 1.092 243 I HN 0.125 nan 8.210 nan 0.000 0.423 244 V N 1.771 121.613 119.914 -0.120 0.000 2.490 244 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 244 V C 1.742 177.794 176.094 -0.070 0.000 1.061 244 V CA 1.473 63.692 62.300 -0.134 0.000 1.064 244 V CB -0.738 30.902 31.823 -0.304 0.000 0.670 244 V HN 0.429 nan 8.190 nan 0.000 0.461 245 N N 0.199 118.859 118.700 -0.067 0.000 2.398 245 N HA 0.013 4.753 4.740 -0.000 0.000 0.188 245 N C 0.752 176.253 175.510 -0.015 0.000 1.122 245 N CA 0.253 53.281 53.050 -0.036 0.000 0.866 245 N CB -0.409 38.054 38.487 -0.040 0.000 0.970 245 N HN 0.503 nan 8.380 nan 0.000 0.462 246 N N -0.307 118.392 118.700 -0.002 0.000 2.725 246 N HA -0.233 4.506 4.740 -0.000 0.000 0.249 246 N C 0.557 176.077 175.510 0.017 0.000 1.103 246 N CA 0.625 53.688 53.050 0.022 0.000 0.707 246 N CB -1.087 37.414 38.487 0.024 0.000 1.043 246 N HN 0.339 nan 8.380 nan 0.000 0.553 247 A N -0.424 122.395 122.820 -0.002 0.000 2.119 247 A HA 0.510 4.830 4.320 -0.000 0.000 0.216 247 A C 1.309 178.896 177.584 0.005 0.000 1.152 247 A CA 1.453 53.485 52.037 -0.009 0.000 0.708 247 A CB -0.191 18.787 19.000 -0.036 0.000 0.805 247 A HN 1.541 nan 8.150 nan 0.000 0.460 248 G N -2.828 105.989 108.800 0.028 0.000 2.640 248 G HA2 -0.005 3.954 3.960 -0.000 0.000 0.686 248 G HA3 -0.005 3.954 3.960 -0.000 0.000 0.686 248 G C 0.026 174.958 174.900 0.054 0.000 1.229 248 G CA -0.116 45.026 45.100 0.071 0.000 0.796 248 G HN 0.698 nan 8.290 nan 0.000 0.654 249 F N 1.907 121.821 119.950 -0.060 0.000 2.192 249 F HA -0.018 4.509 4.527 -0.000 0.000 0.301 249 F C 2.396 178.115 175.800 -0.135 0.000 1.079 249 F CA 3.283 61.163 58.000 -0.199 0.000 1.303 249 F CB -0.234 38.507 39.000 -0.432 0.000 1.024 249 F HN 0.749 nan 8.300 nan 0.000 0.494 250 G N -0.278 108.489 108.800 -0.055 0.000 2.450 250 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 250 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 250 G C 1.525 176.308 174.900 -0.195 0.000 1.130 250 G CA 0.812 45.843 45.100 -0.115 0.000 0.760 250 G HN 0.337 nan 8.290 nan 0.000 0.557 251 E N 0.489 120.585 120.200 -0.173 0.000 2.208 251 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 251 E C 2.893 179.338 176.600 -0.258 0.000 0.988 251 E CA 1.365 57.659 56.400 -0.176 0.000 0.828 251 E CB -0.534 29.085 29.700 -0.134 0.000 0.763 251 E HN 0.628 nan 8.360 nan 0.000 0.478 252 T N -0.794 113.532 114.554 -0.380 0.000 2.821 252 T HA -0.062 4.287 4.350 -0.000 0.000 0.267 252 T C 2.147 176.617 174.700 -0.383 0.000 1.046 252 T CA 0.747 62.581 62.100 -0.443 0.000 1.139 252 T CB -0.383 68.188 68.868 -0.496 0.000 0.871 252 T HN 0.070 nan 8.240 nan 0.000 0.454 253 I N 0.854 121.139 120.570 -0.476 0.000 2.179 253 I HA -0.113 4.057 4.170 -0.000 0.000 0.242 253 I C 3.179 179.193 176.117 -0.171 0.000 1.088 253 I CA 1.489 62.598 61.300 -0.318 0.000 1.357 253 I CB -0.462 37.367 38.000 -0.284 0.000 1.051 253 I HN 0.211 nan 8.210 nan 0.000 0.409 254 R N 0.787 121.194 120.500 -0.155 0.000 2.081 254 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 254 R C 2.266 178.525 176.300 -0.068 0.000 1.131 254 R CA 1.727 57.771 56.100 -0.093 0.000 0.960 254 R CB -0.047 30.200 30.300 -0.089 0.000 0.856 254 R HN 0.230 nan 8.270 nan 0.000 0.436 255 S N 0.030 115.675 115.700 -0.093 0.000 2.515 255 S HA 0.029 4.499 4.470 -0.000 0.000 0.231 255 S C 1.610 176.264 174.600 0.090 0.000 0.987 255 S CA 0.574 58.747 58.200 -0.046 0.000 0.936 255 S CB 0.101 63.225 63.200 -0.128 0.000 0.766 255 S HN 0.304 nan 8.310 nan 0.000 0.528 256 I N 0.404 120.998 120.570 0.040 0.000 2.947 256 I HA 0.168 4.338 4.170 -0.000 0.000 0.263 256 I C 1.008 177.135 176.117 0.016 0.000 1.130 256 I CA 0.528 61.849 61.300 0.035 0.000 1.448 256 I CB 0.277 38.260 38.000 -0.027 0.000 1.222 256 I HN 0.118 nan 8.210 nan 0.000 0.453 257 N N -0.018 118.681 118.700 -0.001 0.000 2.527 257 N HA 0.153 4.893 4.740 -0.000 0.000 0.279 257 N C 0.814 176.330 175.510 0.009 0.000 1.571 257 N CA 0.253 53.314 53.050 0.018 0.000 0.858 257 N CB 0.534 39.036 38.487 0.024 0.000 1.422 257 N HN 0.122 nan 8.380 nan 0.000 0.491 258 G N 0.080 108.879 108.800 -0.001 0.000 2.440 258 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.218 258 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.218 258 G C 1.467 176.370 174.900 0.004 0.000 1.154 258 G CA 1.036 46.129 45.100 -0.012 0.000 0.767 258 G HN 0.398 nan 8.290 nan 0.000 0.552 259 A N 0.263 123.093 122.820 0.017 0.000 1.933 259 A HA 0.134 4.454 4.320 -0.000 0.000 0.218 259 A C 2.369 179.970 177.584 0.028 0.000 1.175 259 A CA 1.259 53.309 52.037 0.022 0.000 0.628 259 A CB -0.266 18.753 19.000 0.032 0.000 0.814 259 A HN 0.376 nan 8.150 nan 0.000 0.444 260 L N -1.763 119.481 121.223 0.036 0.000 2.354 260 L HA 0.044 4.384 4.340 -0.000 0.000 0.212 260 L C 2.221 179.111 176.870 0.034 0.000 1.091 260 L CA 0.781 55.646 54.840 0.041 0.000 0.828 260 L CB -0.142 41.951 42.059 0.057 0.000 0.973 260 L HN 0.421 nan 8.230 nan 0.000 0.461 261 E N -1.213 119.001 120.200 0.023 0.000 2.330 261 E HA 0.076 4.426 4.350 -0.000 0.000 0.200 261 E C 0.625 177.230 176.600 0.008 0.000 0.922 261 E CA -0.092 56.319 56.400 0.017 0.000 0.935 261 E CB 0.478 30.182 29.700 0.006 0.000 0.917 261 E HN 0.334 nan 8.360 nan 0.000 0.491 262 c N 1.259 119.858 118.600 -0.001 0.000 2.563 262 c HA 0.134 4.704 4.570 -0.000 0.000 0.358 262 c C 0.792 174.883 174.090 0.003 0.000 1.336 262 c CA -0.185 56.141 56.329 -0.005 0.000 2.454 262 c CB -0.415 42.085 42.510 -0.016 0.000 2.448 262 c HN 0.579 nan 8.230 nan 0.000 0.670 263 N N 0.198 118.900 118.700 0.003 0.000 2.727 263 N HA -0.140 4.599 4.740 -0.000 0.000 0.249 263 N C 0.657 176.172 175.510 0.010 0.000 1.048 263 N CA 0.787 53.840 53.050 0.005 0.000 0.714 263 N CB -1.208 37.280 38.487 0.003 0.000 0.959 263 N HN 1.399 nan 8.380 nan 0.000 0.544 264 G N -2.350 106.457 108.800 0.012 0.000 2.179 264 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 264 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 264 G C 1.165 176.076 174.900 0.018 0.000 0.977 264 G CA 0.536 45.646 45.100 0.016 0.000 0.641 264 G HN 0.772 nan 8.290 nan 0.000 0.533 265 G N -0.093 108.718 108.800 0.018 0.000 2.418 265 G HA2 0.026 3.985 3.960 -0.000 0.000 0.217 265 G HA3 0.026 3.985 3.960 -0.000 0.000 0.217 265 G C 0.775 175.692 174.900 0.028 0.000 1.158 265 G CA 1.407 46.520 45.100 0.023 0.000 0.771 265 G HN 0.939 nan 8.290 nan 0.000 0.545 266 N N -0.706 118.012 118.700 0.030 0.000 2.824 266 N HA 0.230 4.969 4.740 -0.000 0.000 0.224 266 N C -2.335 173.198 175.510 0.038 0.000 1.418 266 N CA -1.140 51.933 53.050 0.038 0.000 0.743 266 N CB 1.539 40.055 38.487 0.049 0.000 1.395 266 N HN -0.153 nan 8.380 nan 0.000 0.548 267 P HA -0.033 nan 4.420 nan 0.000 0.218 267 P C 1.154 178.479 177.300 0.042 0.000 1.148 267 P CA 1.036 64.156 63.100 0.034 0.000 0.822 267 P CB 0.391 32.108 31.700 0.029 0.000 0.784 268 A N -0.311 122.536 122.820 0.045 0.000 1.902 268 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 268 A C 2.223 179.852 177.584 0.075 0.000 1.181 268 A CA 1.501 53.570 52.037 0.053 0.000 0.623 268 A CB -1.127 17.903 19.000 0.050 0.000 0.818 268 A HN 0.102 nan 8.150 nan 0.000 0.443 269 Q N -0.407 119.445 119.800 0.087 0.000 2.187 269 Q HA -0.025 4.315 4.340 -0.000 0.000 0.199 269 Q C 2.303 178.335 176.000 0.053 0.000 0.957 269 Q CA 1.249 57.127 55.803 0.125 0.000 0.857 269 Q CB -0.813 28.018 28.738 0.157 0.000 0.929 269 Q HN 0.478 nan 8.270 nan 0.000 0.453 270 V N 1.238 121.175 119.914 0.038 0.000 2.287 270 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 270 V C 2.443 178.579 176.094 0.071 0.000 1.053 270 V CA 2.134 64.456 62.300 0.036 0.000 1.027 270 V CB -0.522 31.323 31.823 0.036 0.000 0.646 270 V HN 0.316 nan 8.190 nan 0.000 0.447 271 Q N 0.053 119.892 119.800 0.065 0.000 2.119 271 Q HA -0.163 4.177 4.340 -0.000 0.000 0.201 271 Q C 2.421 178.462 176.000 0.068 0.000 0.972 271 Q CA 2.185 58.027 55.803 0.065 0.000 0.847 271 Q CB -0.599 28.168 28.738 0.049 0.000 0.903 271 Q HN 0.552 nan 8.270 nan 0.000 0.433 272 S N -0.552 115.197 115.700 0.082 0.000 2.368 272 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 272 S C 1.864 176.530 174.600 0.110 0.000 1.030 272 S CA 1.187 59.449 58.200 0.103 0.000 0.999 272 S CB -0.132 63.167 63.200 0.165 0.000 0.844 272 S HN 0.457 nan 8.310 nan 0.000 0.459 273 R N 0.281 120.827 120.500 0.076 0.000 2.083 273 R HA -0.022 4.318 4.340 -0.000 0.000 0.237 273 R C 2.297 178.688 176.300 0.153 0.000 1.137 273 R CA 1.869 58.025 56.100 0.092 0.000 0.951 273 R CB -0.548 29.781 30.300 0.048 0.000 0.851 273 R HN 0.472 nan 8.270 nan 0.000 0.434 274 I N 1.195 121.856 120.570 0.153 0.000 2.226 274 I HA -0.289 3.880 4.170 -0.000 0.000 0.245 274 I C 1.778 177.882 176.117 -0.022 0.000 1.100 274 I CA 1.036 62.367 61.300 0.052 0.000 1.374 274 I CB -0.387 37.678 38.000 0.107 0.000 1.057 274 I HN 0.174 nan 8.210 nan 0.000 0.413 275 N N 1.085 119.780 118.700 -0.009 0.000 2.036 275 N HA -0.241 4.499 4.740 -0.000 0.000 0.195 275 N C 1.830 177.273 175.510 -0.111 0.000 1.037 275 N CA 1.417 54.439 53.050 -0.047 0.000 0.855 275 N CB -0.362 38.113 38.487 -0.019 0.000 1.033 275 N HN 0.192 nan 8.380 nan 0.000 0.423 276 K N 0.498 120.821 120.400 -0.128 0.000 2.057 276 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 276 K C 1.871 178.211 176.600 -0.435 0.000 1.050 276 K CA 0.623 56.718 56.287 -0.321 0.000 0.935 276 K CB -0.759 31.560 32.500 -0.303 0.000 0.715 276 K HN 0.102 nan 8.250 nan 0.000 0.439 277 F N 1.343 121.031 119.950 -0.436 0.000 2.095 277 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 277 F C 1.711 177.343 175.800 -0.281 0.000 1.104 277 F CA 2.172 59.903 58.000 -0.447 0.000 1.232 277 F CB -0.919 37.494 39.000 -0.979 0.000 0.987 277 F HN 0.055 nan 8.300 nan 0.000 0.475 278 T N 0.283 114.590 114.554 -0.410 0.000 2.777 278 T HA -0.194 4.156 4.350 -0.000 0.000 0.266 278 T C 1.868 176.426 174.700 -0.236 0.000 1.040 278 T CA 1.532 63.386 62.100 -0.410 0.000 1.141 278 T CB -0.336 68.386 68.868 -0.242 0.000 0.868 278 T HN 0.378 nan 8.240 nan 0.000 0.444 279 Q N -0.119 119.587 119.800 -0.156 0.000 2.112 279 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 279 Q C 2.035 178.099 176.000 0.105 0.000 0.987 279 Q CA 1.487 57.265 55.803 -0.041 0.000 0.858 279 Q CB -0.269 28.444 28.738 -0.042 0.000 0.905 279 Q HN 0.428 nan 8.270 nan 0.000 0.420 280 F N 0.318 120.157 119.950 -0.185 0.000 2.163 280 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 280 F C 2.788 178.476 175.800 -0.187 0.000 1.094 280 F CA 1.554 59.457 58.000 -0.162 0.000 1.290 280 F CB -1.418 37.532 39.000 -0.084 0.000 1.017 280 F HN 0.187 nan 8.300 nan 0.000 0.483 281 T N -2.114 112.362 114.554 -0.129 0.000 2.788 281 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 281 T C 1.788 176.404 174.700 -0.140 0.000 1.044 281 T CA 1.019 62.992 62.100 -0.212 0.000 1.139 281 T CB -0.381 68.217 68.868 -0.449 0.000 0.867 281 T HN 0.168 nan 8.240 nan 0.000 0.454 282 Q N 0.893 120.618 119.800 -0.125 0.000 2.050 282 Q HA 0.055 4.395 4.340 -0.000 0.000 0.202 282 Q C 2.532 178.488 176.000 -0.073 0.000 0.980 282 Q CA 1.254 57.003 55.803 -0.090 0.000 0.840 282 Q CB -0.477 28.214 28.738 -0.078 0.000 0.898 282 Q HN 0.604 nan 8.270 nan 0.000 0.424 283 I N 0.636 121.166 120.570 -0.067 0.000 2.208 283 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 283 I C 2.017 178.076 176.117 -0.097 0.000 1.097 283 I CA 1.119 62.365 61.300 -0.090 0.000 1.363 283 I CB -0.183 37.733 38.000 -0.140 0.000 1.051 283 I HN 0.130 nan 8.210 nan 0.000 0.413 284 L N 0.178 121.344 121.223 -0.094 0.000 2.558 284 L HA 0.200 4.540 4.340 -0.000 0.000 0.225 284 L C 1.300 178.125 176.870 -0.074 0.000 1.128 284 L CA 0.408 55.193 54.840 -0.091 0.000 0.868 284 L CB -0.468 41.539 42.059 -0.087 0.000 1.006 284 L HN 0.471 nan 8.230 nan 0.000 0.454 285 G N 0.975 109.733 108.800 -0.070 0.000 2.256 285 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.272 285 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.272 285 G C 0.120 174.988 174.900 -0.054 0.000 1.076 285 G CA 0.553 45.618 45.100 -0.059 0.000 0.882 285 G HN 0.314 nan 8.290 nan 0.000 0.497 286 T N -1.116 113.398 114.554 -0.065 0.000 2.724 286 T HA 0.862 5.212 4.350 -0.000 0.000 0.274 286 T C 0.626 175.279 174.700 -0.078 0.000 0.984 286 T CA 0.800 62.868 62.100 -0.054 0.000 1.024 286 T CB 1.570 70.418 68.868 -0.033 0.000 1.320 286 T HN 1.061 nan 8.240 nan 0.000 0.555 287 T N -1.095 113.423 114.554 -0.060 0.000 2.932 287 T HA 0.429 4.779 4.350 -0.000 0.000 0.289 287 T C 1.431 176.078 174.700 -0.088 0.000 1.039 287 T CA 0.030 62.086 62.100 -0.073 0.000 1.024 287 T CB 1.048 69.901 68.868 -0.025 0.000 1.090 287 T HN 0.716 nan 8.240 nan 0.000 0.496 288 T N -1.444 113.036 114.554 -0.123 0.000 2.995 288 T HA 0.391 4.741 4.350 -0.000 0.000 0.269 288 T C 1.456 176.281 174.700 0.209 0.000 1.091 288 T CA 0.511 62.554 62.100 -0.094 0.000 1.128 288 T CB -1.163 67.644 68.868 -0.102 0.000 0.891 288 T HN 1.881 nan 8.240 nan 0.000 0.492 289 G N 2.287 111.162 108.800 0.124 0.000 2.741 289 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.222 289 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.222 289 G C -2.789 172.193 174.900 0.137 0.000 1.364 289 G CA -0.493 44.690 45.100 0.139 0.000 0.866 289 G HN 0.603 nan 8.290 nan 0.000 0.555 290 P HA 0.352 nan 4.420 nan 0.000 0.281 290 P C -0.103 177.267 177.300 0.116 0.000 1.281 290 P CA -0.397 62.761 63.100 0.097 0.000 0.811 290 P CB 0.419 32.160 31.700 0.068 0.000 1.154 291 N N -0.165 118.590 118.700 0.092 0.000 2.667 291 N HA -0.141 4.599 4.740 -0.000 0.000 0.263 291 N C 0.776 176.361 175.510 0.124 0.000 1.038 291 N CA 0.354 53.454 53.050 0.084 0.000 0.749 291 N CB -1.235 37.285 38.487 0.055 0.000 0.892 291 N HN 0.429 nan 8.380 nan 0.000 0.546 292 L N -1.140 120.179 121.223 0.160 0.000 2.313 292 L HA -0.032 4.308 4.340 -0.000 0.000 0.214 292 L C 1.475 178.488 176.870 0.238 0.000 1.119 292 L CA 0.780 55.774 54.840 0.258 0.000 0.809 292 L CB -0.169 42.031 42.059 0.235 0.000 0.933 292 L HN 0.420 nan 8.230 nan 0.000 0.449 293 S N -0.852 114.925 115.700 0.129 0.000 2.747 293 S HA 0.624 5.094 4.470 -0.000 0.000 0.300 293 S C -0.266 174.355 174.600 0.035 0.000 1.121 293 S CA -0.720 57.532 58.200 0.087 0.000 0.995 293 S CB 2.247 65.489 63.200 0.070 0.000 1.113 293 S HN 0.305 nan 8.310 nan 0.000 0.547 294 c N 0.000 118.608 118.600 0.013 0.000 2.653 294 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 294 c CA 0.000 56.325 56.329 -0.007 0.000 1.963 294 c CB 0.000 42.487 42.510 -0.037 0.000 2.134 294 c HN 0.000 nan 8.230 nan 0.000 0.568