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 3dof_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLLTILKKMK QKERELRLLM LGLDNAGKTT ILKKFNGEDI DTISPTLGFN DATA SEQUENCE IKTLEHRGFK LNIWDVGGQK SLRSYWRNYF ESTDGLIWVV DSADRQRMQD DATA SEQUENCE CQRELQSLLV EERLAGATLL IFANKQDLPG ALSSNAIREV LELDSIRSHH DATA SEQUENCE WCIQGCSAVT GENLLPGIDW LLDDISSRIF TADLEHHHH 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 2 G C 0.000 174.903 174.900 0.004 0.000 0.946 2 G CA 0.000 45.102 45.100 0.003 0.000 0.502 3 L N 0.816 122.043 121.223 0.006 0.000 1.961 3 L HA 0.174 4.511 4.340 -0.005 0.000 0.210 3 L C 2.745 179.621 176.870 0.010 0.000 1.072 3 L CA 2.276 57.120 54.840 0.007 0.000 0.749 3 L CB -0.874 41.190 42.059 0.008 0.000 0.889 3 L HN 0.366 nan 8.230 nan 0.000 0.432 4 L N -0.224 121.006 121.223 0.013 0.000 2.079 4 L HA -0.204 4.133 4.340 -0.005 0.000 0.210 4 L C 2.691 179.572 176.870 0.017 0.000 1.081 4 L CA 2.286 57.137 54.840 0.017 0.000 0.752 4 L CB -1.684 40.388 42.059 0.021 0.000 0.896 4 L HN 0.628 nan 8.230 nan 0.000 0.433 5 T N -3.189 111.372 114.554 0.013 0.000 2.821 5 T HA -0.115 4.232 4.350 -0.005 0.000 0.267 5 T C 1.911 176.615 174.700 0.007 0.000 1.046 5 T CA 1.361 63.466 62.100 0.010 0.000 1.139 5 T CB -0.524 68.346 68.868 0.003 0.000 0.871 5 T HN 0.255 nan 8.240 nan 0.000 0.454 6 I N 0.597 121.170 120.570 0.005 0.000 2.277 6 I HA 0.046 4.213 4.170 -0.005 0.000 0.243 6 I C 2.616 178.737 176.117 0.005 0.000 1.094 6 I CA 0.634 61.936 61.300 0.003 0.000 1.393 6 I CB -0.430 37.571 38.000 0.001 0.000 1.078 6 I HN 0.141 nan 8.210 nan 0.000 0.417 7 L N 1.290 122.518 121.223 0.008 0.000 2.034 7 L HA -0.305 4.033 4.340 -0.005 0.000 0.217 7 L C 2.685 179.562 176.870 0.012 0.000 1.077 7 L CA 2.159 57.005 54.840 0.010 0.000 0.769 7 L CB -0.537 41.530 42.059 0.012 0.000 0.890 7 L HN 0.348 nan 8.230 nan 0.000 0.435 8 K N -0.405 120.005 120.400 0.016 0.000 2.148 8 K HA -0.211 4.107 4.320 -0.005 0.000 0.204 8 K C 1.913 178.524 176.600 0.017 0.000 1.050 8 K CA 1.367 57.667 56.287 0.022 0.000 0.942 8 K CB -0.236 32.283 32.500 0.030 0.000 0.724 8 K HN -0.082 nan 8.250 nan 0.000 0.446 9 K N 0.777 121.183 120.400 0.010 0.000 2.418 9 K HA 0.139 4.456 4.320 -0.005 0.000 0.195 9 K C 1.794 178.393 176.600 -0.000 0.000 1.035 9 K CA 0.942 57.232 56.287 0.004 0.000 1.003 9 K CB -0.031 32.468 32.500 -0.001 0.000 0.793 9 K HN 0.587 nan 8.250 nan 0.000 0.494 10 M N -0.543 119.057 119.600 0.000 0.000 2.556 10 M HA 0.052 4.529 4.480 -0.005 0.000 0.264 10 M C 0.892 177.189 176.300 -0.005 0.000 1.163 10 M CA 0.990 56.287 55.300 -0.005 0.000 1.186 10 M CB 0.119 32.717 32.600 -0.003 0.000 1.321 10 M HN -0.060 nan 8.290 nan 0.000 0.485 11 K N 2.151 122.553 120.400 0.003 0.000 2.675 11 K HA 0.208 4.525 4.320 -0.005 0.000 0.213 11 K C -0.563 176.044 176.600 0.011 0.000 1.074 11 K CA -0.469 55.821 56.287 0.005 0.000 1.172 11 K CB -0.240 32.264 32.500 0.008 0.000 0.927 11 K HN 0.566 nan 8.250 nan 0.000 0.471 12 Q N 1.568 121.375 119.800 0.012 0.000 2.349 12 Q HA 0.049 4.386 4.340 -0.005 0.000 0.287 12 Q C -0.636 175.379 176.000 0.025 0.000 1.044 12 Q CA -0.242 55.574 55.803 0.022 0.000 0.918 12 Q CB 0.621 29.371 28.738 0.021 0.000 1.242 12 Q HN -0.027 nan 8.270 nan 0.000 0.405 13 K N 2.732 123.155 120.400 0.037 0.000 2.485 13 K HA -0.091 4.226 4.320 -0.005 0.000 0.277 13 K C 0.816 177.442 176.600 0.043 0.000 0.990 13 K CA 0.489 56.799 56.287 0.038 0.000 0.994 13 K CB 0.429 32.959 32.500 0.050 0.000 0.906 13 K HN 0.932 nan 8.250 nan 0.000 0.488 14 E N 2.784 123.002 120.200 0.030 0.000 2.076 14 E HA -0.136 4.211 4.350 -0.005 0.000 0.190 14 E C 0.807 177.441 176.600 0.056 0.000 0.979 14 E CA 0.775 57.194 56.400 0.031 0.000 0.807 14 E CB 0.043 29.747 29.700 0.007 0.000 0.761 14 E HN 0.414 nan 8.360 nan 0.000 0.454 15 R N 0.967 121.484 120.500 0.029 0.000 2.466 15 R HA 0.194 4.531 4.340 -0.005 0.000 0.279 15 R C -0.107 176.307 176.300 0.190 0.000 0.976 15 R CA -0.081 56.032 56.100 0.022 0.000 1.081 15 R CB 0.441 30.610 30.300 -0.219 0.000 1.215 15 R HN 0.202 nan 8.270 nan 0.000 0.546 16 E N 1.444 121.742 120.200 0.164 0.000 2.109 16 E HA 0.200 4.548 4.350 -0.005 0.000 0.278 16 E C -1.193 175.508 176.600 0.168 0.000 0.954 16 E CA -0.585 55.914 56.400 0.165 0.000 0.779 16 E CB 0.768 30.536 29.700 0.113 0.000 1.093 16 E HN -0.094 nan 8.360 nan 0.000 0.401 17 L N 4.072 125.396 121.223 0.168 0.000 2.329 17 L HA 0.421 4.758 4.340 -0.005 0.000 0.279 17 L C -0.302 176.619 176.870 0.085 0.000 1.014 17 L CA -0.578 54.319 54.840 0.096 0.000 0.814 17 L CB 1.539 43.608 42.059 0.016 0.000 1.257 17 L HN 0.441 nan 8.230 nan 0.000 0.424 18 R N 3.615 124.152 120.500 0.061 0.000 2.198 18 R HA 0.626 4.963 4.340 -0.005 0.000 0.339 18 R C -1.674 174.647 176.300 0.035 0.000 1.020 18 R CA -0.053 56.091 56.100 0.074 0.000 0.864 18 R CB 0.188 30.498 30.300 0.017 0.000 1.105 18 R HN 0.608 nan 8.270 nan 0.000 0.463 19 L N 5.599 126.874 121.223 0.086 0.000 2.305 19 L HA 0.477 4.814 4.340 -0.005 0.000 0.284 19 L C -0.922 175.992 176.870 0.073 0.000 1.013 19 L CA -1.267 53.598 54.840 0.042 0.000 0.819 19 L CB 1.585 43.651 42.059 0.010 0.000 1.227 19 L HN 0.484 nan 8.230 nan 0.000 0.417 20 L N 4.693 125.916 121.223 -0.001 0.000 2.287 20 L HA 0.499 4.837 4.340 -0.005 0.000 0.287 20 L C -0.406 176.442 176.870 -0.036 0.000 1.022 20 L CA 0.008 54.839 54.840 -0.015 0.000 0.814 20 L CB 1.412 43.425 42.059 -0.076 0.000 1.217 20 L HN 0.610 nan 8.230 nan 0.000 0.420 21 M N 6.233 125.812 119.600 -0.035 0.000 2.088 21 M HA 0.504 4.981 4.480 -0.005 0.000 0.346 21 M C -1.550 174.640 176.300 -0.184 0.000 1.111 21 M CA -0.257 55.003 55.300 -0.066 0.000 1.017 21 M CB 0.568 33.152 32.600 -0.026 0.000 1.568 21 M HN 0.590 nan 8.290 nan 0.000 0.445 22 L N 3.124 124.204 121.223 -0.239 0.000 2.303 22 L HA 1.039 5.376 4.340 -0.005 0.000 0.256 22 L C -0.074 176.429 176.870 -0.611 0.000 1.034 22 L CA -1.016 53.523 54.840 -0.502 0.000 0.832 22 L CB 2.553 44.205 42.059 -0.680 0.000 1.403 22 L HN 0.817 nan 8.230 nan 0.000 0.419 23 G N 0.435 108.780 108.800 -0.758 0.000 2.337 23 G HA2 0.269 4.226 3.960 -0.005 0.000 0.310 23 G HA3 0.269 4.226 3.960 -0.005 0.000 0.310 23 G C -1.699 173.066 174.900 -0.225 0.000 1.534 23 G CA -1.090 43.306 45.100 -1.174 0.000 0.982 23 G HN 0.268 nan 8.290 nan 0.000 0.672 24 L N 2.094 123.222 121.223 -0.157 0.000 2.516 24 L HA 0.165 4.502 4.340 -0.005 0.000 0.288 24 L C 1.441 178.330 176.870 0.031 0.000 1.246 24 L CA 0.122 54.996 54.840 0.057 0.000 0.844 24 L CB 0.146 42.241 42.059 0.060 0.000 1.106 24 L HN 0.757 nan 8.230 nan 0.000 0.509 25 D N 1.362 121.800 120.400 0.062 0.000 2.443 25 D HA -0.108 4.529 4.640 -0.005 0.000 0.234 25 D C 0.747 177.055 176.300 0.013 0.000 1.172 25 D CA 0.460 54.488 54.000 0.046 0.000 0.878 25 D CB 0.258 41.083 40.800 0.041 0.000 1.204 25 D HN 0.669 nan 8.370 nan 0.000 0.453 26 N N -0.013 118.692 118.700 0.007 0.000 2.951 26 N HA -0.308 4.430 4.740 -0.005 0.000 0.213 26 N C 1.213 176.711 175.510 -0.020 0.000 0.877 26 N CA 2.360 55.407 53.050 -0.004 0.000 1.042 26 N CB -1.401 37.086 38.487 -0.001 0.000 1.005 26 N HN 0.563 nan 8.380 nan 0.000 0.604 27 A N -0.194 122.605 122.820 -0.035 0.000 1.927 27 A HA 0.222 4.539 4.320 -0.005 0.000 0.220 27 A C 1.938 179.490 177.584 -0.054 0.000 1.185 27 A CA 2.563 54.565 52.037 -0.060 0.000 0.639 27 A CB -0.938 17.989 19.000 -0.122 0.000 0.820 27 A HN 1.729 nan 8.150 nan 0.000 0.451 28 G N -2.394 106.376 108.800 -0.049 0.000 2.148 28 G HA2 -0.119 3.838 3.960 -0.005 0.000 0.120 28 G HA3 -0.119 3.838 3.960 -0.005 0.000 0.120 28 G C 0.571 175.442 174.900 -0.048 0.000 1.034 28 G CA 0.635 45.706 45.100 -0.047 0.000 0.710 28 G HN 0.457 nan 8.290 nan 0.000 0.495 29 K N 0.081 120.454 120.400 -0.045 0.000 1.991 29 K HA -0.036 4.282 4.320 -0.005 0.000 0.212 29 K C 2.592 179.179 176.600 -0.022 0.000 1.049 29 K CA 2.192 58.457 56.287 -0.036 0.000 0.932 29 K CB -0.365 32.106 32.500 -0.049 0.000 0.717 29 K HN 0.290 nan 8.250 nan 0.000 0.441 30 T N 0.527 115.071 114.554 -0.016 0.000 2.881 30 T HA -0.112 4.235 4.350 -0.005 0.000 0.270 30 T C 1.811 176.503 174.700 -0.013 0.000 1.068 30 T CA 1.676 63.768 62.100 -0.013 0.000 1.131 30 T CB -0.451 68.411 68.868 -0.010 0.000 0.871 30 T HN 0.282 nan 8.240 nan 0.000 0.479 31 T N 2.194 116.736 114.554 -0.020 0.000 2.746 31 T HA 0.037 4.384 4.350 -0.005 0.000 0.267 31 T C 1.964 176.653 174.700 -0.017 0.000 1.039 31 T CA 0.854 62.940 62.100 -0.023 0.000 1.142 31 T CB -0.371 68.477 68.868 -0.034 0.000 0.866 31 T HN 0.353 nan 8.240 nan 0.000 0.444 32 I N 0.554 121.110 120.570 -0.023 0.000 2.133 32 I HA -0.124 4.043 4.170 -0.005 0.000 0.238 32 I C 2.437 178.600 176.117 0.078 0.000 1.074 32 I CA 1.120 62.419 61.300 -0.002 0.000 1.342 32 I CB -0.437 37.537 38.000 -0.044 0.000 1.053 32 I HN 0.163 nan 8.210 nan 0.000 0.404 33 L N 0.553 121.797 121.223 0.036 0.000 1.997 33 L HA -0.305 4.032 4.340 -0.005 0.000 0.216 33 L C 2.827 179.744 176.870 0.078 0.000 1.074 33 L CA 1.626 56.484 54.840 0.031 0.000 0.763 33 L CB -0.553 41.500 42.059 -0.011 0.000 0.890 33 L HN 0.255 nan 8.230 nan 0.000 0.434 34 K N -0.132 120.293 120.400 0.042 0.000 1.991 34 K HA -0.182 4.135 4.320 -0.005 0.000 0.212 34 K C 1.706 178.337 176.600 0.052 0.000 1.049 34 K CA 1.067 57.375 56.287 0.034 0.000 0.932 34 K CB -0.392 32.112 32.500 0.007 0.000 0.717 34 K HN 0.089 nan 8.250 nan 0.000 0.441 35 K N 0.309 120.734 120.400 0.042 0.000 2.836 35 K HA -0.007 4.311 4.320 -0.005 0.000 0.236 35 K C 0.907 177.530 176.600 0.039 0.000 1.015 35 K CA 0.073 56.370 56.287 0.016 0.000 1.194 35 K CB -0.323 32.165 32.500 -0.021 0.000 1.002 35 K HN 0.067 nan 8.250 nan 0.000 0.479 36 F N -0.436 119.490 119.950 -0.040 0.000 2.549 36 F HA 0.115 4.638 4.527 -0.007 0.000 0.275 36 F C 1.515 177.305 175.800 -0.018 0.000 0.990 36 F CA 0.003 57.982 58.000 -0.034 0.000 1.274 36 F CB 0.351 39.330 39.000 -0.034 0.000 1.064 36 F HN 0.036 nan 8.300 nan 0.000 0.715 37 N N 0.738 119.572 118.700 0.224 0.000 2.550 37 N HA 0.037 4.774 4.740 -0.005 0.000 0.186 37 N C 1.276 176.817 175.510 0.052 0.000 1.110 37 N CA 1.257 54.385 53.050 0.129 0.000 0.912 37 N CB -0.158 38.385 38.487 0.094 0.000 0.968 37 N HN 0.455 nan 8.380 nan 0.000 0.448 38 G N 1.128 109.942 108.800 0.023 0.000 2.160 38 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.244 38 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.244 38 G C -0.108 174.793 174.900 0.001 0.000 1.022 38 G CA -0.006 45.090 45.100 -0.006 0.000 0.741 38 G HN 0.388 nan 8.290 nan 0.000 0.508 39 E N 0.008 120.215 120.200 0.011 0.000 2.342 39 E HA 0.384 4.732 4.350 -0.005 0.000 0.257 39 E C -0.408 176.189 176.600 -0.004 0.000 1.150 39 E CA -0.626 55.776 56.400 0.004 0.000 0.926 39 E CB 0.456 30.160 29.700 0.007 0.000 1.074 39 E HN 0.229 nan 8.360 nan 0.000 0.449 40 D N 1.229 121.624 120.400 -0.008 0.000 2.317 40 D HA 0.062 4.699 4.640 -0.005 0.000 0.252 40 D C 0.811 177.104 176.300 -0.012 0.000 1.174 40 D CA 0.091 54.084 54.000 -0.011 0.000 0.866 40 D CB 0.528 41.321 40.800 -0.012 0.000 1.127 40 D HN 0.374 nan 8.370 nan 0.000 0.467 41 I N -0.641 119.921 120.570 -0.014 0.000 3.059 41 I HA -0.029 4.138 4.170 -0.005 0.000 0.270 41 I C 0.776 176.884 176.117 -0.016 0.000 1.238 41 I CA 0.180 61.471 61.300 -0.016 0.000 1.478 41 I CB -0.095 37.893 38.000 -0.019 0.000 1.097 41 I HN 0.057 nan 8.210 nan 0.000 0.455 42 D N 0.958 121.349 120.400 -0.015 0.000 2.490 42 D HA -0.091 4.546 4.640 -0.005 0.000 0.255 42 D C 1.188 177.480 176.300 -0.014 0.000 1.248 42 D CA 0.528 54.519 54.000 -0.014 0.000 0.887 42 D CB 0.087 40.879 40.800 -0.013 0.000 0.978 42 D HN 0.430 nan 8.370 nan 0.000 0.491 43 T N -1.039 113.506 114.554 -0.014 0.000 3.333 43 T HA 0.127 4.474 4.350 -0.005 0.000 0.289 43 T C 0.323 175.013 174.700 -0.016 0.000 0.866 43 T CA -0.377 61.714 62.100 -0.015 0.000 0.872 43 T CB -0.080 68.779 68.868 -0.016 0.000 1.227 43 T HN 0.076 nan 8.240 nan 0.000 0.676 44 I N 2.966 123.527 120.570 -0.016 0.000 2.581 44 I HA 0.258 4.426 4.170 -0.005 0.000 0.285 44 I C 0.445 176.553 176.117 -0.014 0.000 1.129 44 I CA 0.082 61.372 61.300 -0.016 0.000 1.397 44 I CB 0.923 38.914 38.000 -0.015 0.000 1.399 44 I HN 0.126 nan 8.210 nan 0.000 0.537 45 S N 8.008 123.700 115.700 -0.014 0.000 2.565 45 S HA 0.493 4.960 4.470 -0.005 0.000 0.290 45 S C -2.206 172.390 174.600 -0.007 0.000 1.150 45 S CA -1.514 56.679 58.200 -0.011 0.000 1.058 45 S CB 0.946 64.138 63.200 -0.013 0.000 1.032 45 S HN 0.375 nan 8.310 nan 0.000 0.510 46 P HA 0.041 nan 4.420 nan 0.000 0.260 46 P C -0.382 176.925 177.300 0.011 0.000 1.172 46 P CA 0.057 63.161 63.100 0.008 0.000 0.760 46 P CB -0.395 31.311 31.700 0.010 0.000 0.773 47 T N 0.934 115.501 114.554 0.022 0.000 2.814 47 T HA 0.260 4.607 4.350 -0.005 0.000 0.297 47 T C 1.200 175.930 174.700 0.049 0.000 0.956 47 T CA -0.650 61.466 62.100 0.026 0.000 1.123 47 T CB 0.705 69.592 68.868 0.032 0.000 0.902 47 T HN 0.246 nan 8.240 nan 0.000 0.528 48 L N 2.092 123.334 121.223 0.031 0.000 2.513 48 L HA 0.338 4.675 4.340 -0.005 0.000 0.222 48 L C 1.832 178.742 176.870 0.066 0.000 1.096 48 L CA 0.264 55.127 54.840 0.038 0.000 0.857 48 L CB -0.122 41.941 42.059 0.006 0.000 1.026 48 L HN 0.959 nan 8.230 nan 0.000 0.469 49 G N -0.088 108.749 108.800 0.062 0.000 3.306 49 G HA2 0.390 4.348 3.960 -0.005 0.000 0.202 49 G HA3 0.390 4.348 3.960 -0.005 0.000 0.202 49 G C -0.842 174.200 174.900 0.236 0.000 1.673 49 G CA -0.043 45.126 45.100 0.116 0.000 0.776 49 G HN 0.065 nan 8.290 nan 0.000 0.740 50 F N -0.930 118.999 119.950 -0.035 0.000 2.650 50 F HA 0.590 5.114 4.527 -0.006 0.000 0.310 50 F C -1.433 174.300 175.800 -0.112 0.000 1.112 50 F CA -1.570 56.377 58.000 -0.088 0.000 0.986 50 F CB 1.078 39.967 39.000 -0.184 0.000 1.285 50 F HN 0.148 nan 8.300 nan 0.000 0.440 51 N N 3.169 121.867 118.700 -0.003 0.000 2.399 51 N HA 0.596 5.333 4.740 -0.005 0.000 0.295 51 N C -1.250 174.185 175.510 -0.126 0.000 1.048 51 N CA -0.445 52.539 53.050 -0.110 0.000 0.886 51 N CB 2.812 41.250 38.487 -0.082 0.000 1.185 51 N HN 0.641 nan 8.380 nan 0.000 0.487 52 I N 1.969 122.385 120.570 -0.256 0.000 2.355 52 I HA 0.233 4.401 4.170 -0.005 0.000 0.288 52 I C -0.155 175.817 176.117 -0.242 0.000 0.999 52 I CA -0.684 60.375 61.300 -0.402 0.000 1.163 52 I CB 1.011 38.577 38.000 -0.724 0.000 1.316 52 I HN 0.016 nan 8.210 nan 0.000 0.454 53 K N 4.526 124.823 120.400 -0.172 0.000 2.478 53 K HA 0.258 4.576 4.320 -0.005 0.000 0.236 53 K C -0.193 176.366 176.600 -0.068 0.000 1.021 53 K CA -0.500 55.728 56.287 -0.098 0.000 1.010 53 K CB 1.401 33.863 32.500 -0.063 0.000 1.331 53 K HN 0.535 nan 8.250 nan 0.000 0.470 54 T N 3.175 117.695 114.554 -0.057 0.000 2.867 54 T HA 0.285 4.633 4.350 -0.005 0.000 0.297 54 T C -0.400 174.311 174.700 0.018 0.000 0.989 54 T CA -0.069 62.025 62.100 -0.010 0.000 1.159 54 T CB -0.136 68.730 68.868 -0.003 0.000 0.928 54 T HN 0.453 nan 8.240 nan 0.000 0.538 55 L N 4.117 125.365 121.223 0.043 0.000 2.549 55 L HA 0.614 4.952 4.340 -0.005 0.000 0.259 55 L C -0.943 176.000 176.870 0.121 0.000 0.934 55 L CA -0.554 54.332 54.840 0.077 0.000 0.865 55 L CB 2.266 44.365 42.059 0.066 0.000 1.352 55 L HN 0.699 nan 8.230 nan 0.000 0.410 56 E N 2.688 122.977 120.200 0.149 0.000 2.242 56 E HA 0.571 4.918 4.350 -0.005 0.000 0.275 56 E C -1.614 175.155 176.600 0.281 0.000 1.002 56 E CA -0.462 56.049 56.400 0.185 0.000 0.841 56 E CB 0.885 30.663 29.700 0.129 0.000 1.109 56 E HN 0.795 nan 8.360 nan 0.000 0.394 57 H N 2.442 121.620 119.070 0.179 0.000 3.155 57 H HA 0.236 4.790 4.556 -0.003 0.000 0.328 57 H C -1.026 174.448 175.328 0.244 0.000 1.059 57 H CA -0.381 55.787 56.048 0.200 0.000 1.378 57 H CB 0.576 30.478 29.762 0.235 0.000 1.998 57 H HN 0.684 nan 8.280 nan 0.000 0.480 58 R N 3.567 123.910 120.500 -0.262 0.000 3.416 58 R HA -0.227 4.111 4.340 -0.005 0.000 0.263 58 R C 1.003 177.342 176.300 0.064 0.000 1.053 58 R CA 1.361 57.398 56.100 -0.105 0.000 0.705 58 R CB -1.632 28.615 30.300 -0.088 0.000 1.124 58 R HN 1.334 nan 8.270 nan 0.000 0.444 59 G N -1.658 107.142 108.800 -0.001 0.000 2.253 59 G HA2 -0.360 3.597 3.960 -0.005 0.000 0.251 59 G HA3 -0.360 3.597 3.960 -0.005 0.000 0.251 59 G C 0.185 174.982 174.900 -0.171 0.000 0.998 59 G CA 0.391 45.422 45.100 -0.115 0.000 0.621 59 G HN 0.305 nan 8.290 nan 0.000 0.524 60 F N 1.641 121.613 119.950 0.036 0.000 2.371 60 F HA 0.572 5.097 4.527 -0.004 0.000 0.329 60 F C 0.877 176.720 175.800 0.070 0.000 1.107 60 F CA -0.043 57.990 58.000 0.056 0.000 1.137 60 F CB 1.227 40.270 39.000 0.073 0.000 1.214 60 F HN 0.202 nan 8.300 nan 0.000 0.536 61 K N 3.209 123.761 120.400 0.254 0.000 2.206 61 K HA 0.691 5.009 4.320 -0.005 0.000 0.264 61 K C -1.777 174.932 176.600 0.181 0.000 0.967 61 K CA -0.549 55.848 56.287 0.183 0.000 0.844 61 K CB 1.121 33.692 32.500 0.119 0.000 1.099 61 K HN 0.681 nan 8.250 nan 0.000 0.441 62 L N 3.545 124.849 121.223 0.135 0.000 2.294 62 L HA 0.320 4.657 4.340 -0.005 0.000 0.283 62 L C -0.782 176.131 176.870 0.073 0.000 1.015 62 L CA -1.079 53.814 54.840 0.089 0.000 0.831 62 L CB 1.219 43.295 42.059 0.028 0.000 1.217 62 L HN 0.640 nan 8.230 nan 0.000 0.420 63 N N 5.465 124.237 118.700 0.120 0.000 2.482 63 N HA 0.360 5.098 4.740 -0.005 0.000 0.242 63 N C -0.492 175.163 175.510 0.241 0.000 1.100 63 N CA 0.044 53.191 53.050 0.161 0.000 0.946 63 N CB 0.864 39.511 38.487 0.267 0.000 1.227 63 N HN 0.492 nan 8.380 nan 0.000 0.508 64 I N 1.590 122.222 120.570 0.103 0.000 2.321 64 I HA 0.299 4.466 4.170 -0.005 0.000 0.291 64 I C -0.464 175.719 176.117 0.109 0.000 0.998 64 I CA -0.776 60.596 61.300 0.119 0.000 1.227 64 I CB 0.603 38.589 38.000 -0.025 0.000 1.368 64 I HN 0.160 nan 8.210 nan 0.000 0.466 65 W N 4.877 126.153 121.300 -0.040 0.000 2.376 65 W HA 0.354 5.010 4.660 -0.006 0.000 0.312 65 W C -0.158 176.311 176.519 -0.084 0.000 1.060 65 W CA -0.752 56.565 57.345 -0.047 0.000 1.221 65 W CB 0.785 30.187 29.460 -0.096 0.000 1.281 65 W HN 0.369 nan 8.180 nan 0.000 0.456 66 D N 2.737 123.203 120.400 0.110 0.000 2.349 66 D HA 0.471 5.109 4.640 -0.005 0.000 0.232 66 D C -1.250 175.086 176.300 0.059 0.000 1.071 66 D CA -0.342 53.681 54.000 0.039 0.000 0.832 66 D CB 1.178 41.985 40.800 0.012 0.000 1.086 66 D HN 0.060 nan 8.370 nan 0.000 0.504 67 V N 3.157 123.063 119.914 -0.013 0.000 2.483 67 V HA 0.660 4.778 4.120 -0.005 0.000 0.295 67 V C 1.372 177.580 176.094 0.190 0.000 1.035 67 V CA -0.915 61.413 62.300 0.046 0.000 0.896 67 V CB 1.612 33.361 31.823 -0.123 0.000 0.986 67 V HN 0.738 nan 8.190 nan 0.000 0.447 68 G N 2.560 111.527 108.800 0.278 0.000 2.265 68 G HA2 0.314 4.271 3.960 -0.005 0.000 0.240 68 G HA3 0.314 4.271 3.960 -0.005 0.000 0.240 68 G C 0.956 176.140 174.900 0.473 0.000 1.270 68 G CA 0.290 45.559 45.100 0.281 0.000 0.901 68 G HN 1.176 nan 8.290 nan 0.000 0.507 69 G N 1.097 110.112 108.800 0.359 0.000 3.042 69 G HA2 0.081 4.038 3.960 -0.005 0.000 0.212 69 G HA3 0.081 4.038 3.960 -0.005 0.000 0.212 69 G C 0.728 175.721 174.900 0.155 0.000 1.166 69 G CA -0.219 45.151 45.100 0.451 0.000 0.767 69 G HN 0.705 nan 8.290 nan 0.000 0.546 70 Q N 0.566 120.420 119.800 0.090 0.000 2.315 70 Q HA 0.088 4.425 4.340 -0.005 0.000 0.289 70 Q C 1.618 177.579 176.000 -0.065 0.000 1.044 70 Q CA 0.024 55.836 55.803 0.014 0.000 0.920 70 Q CB 0.647 29.398 28.738 0.021 0.000 1.214 70 Q HN 0.276 nan 8.270 nan 0.000 0.392 71 K N 1.295 121.658 120.400 -0.063 0.000 2.127 71 K HA -0.205 4.112 4.320 -0.005 0.000 0.208 71 K C 1.480 178.022 176.600 -0.095 0.000 1.047 71 K CA 1.905 58.135 56.287 -0.095 0.000 0.927 71 K CB 0.017 32.488 32.500 -0.048 0.000 0.716 71 K HN 0.729 nan 8.250 nan 0.000 0.450 72 S N -0.249 115.424 115.700 -0.045 0.000 2.603 72 S HA 0.042 4.510 4.470 -0.005 0.000 0.220 72 S C 1.465 176.088 174.600 0.037 0.000 0.967 72 S CA 0.216 58.415 58.200 -0.001 0.000 0.920 72 S CB 0.026 63.233 63.200 0.012 0.000 0.773 72 S HN 0.265 nan 8.310 nan 0.000 0.529 73 L N -0.249 120.959 121.223 -0.025 0.000 2.638 73 L HA 0.362 4.699 4.340 -0.005 0.000 0.232 73 L C 2.385 179.194 176.870 -0.101 0.000 1.099 73 L CA -0.110 54.746 54.840 0.026 0.000 0.883 73 L CB -0.080 42.008 42.059 0.049 0.000 1.136 73 L HN 0.142 nan 8.230 nan 0.000 0.492 74 R N -0.099 120.132 120.500 -0.448 0.000 2.237 74 R HA -0.040 4.298 4.340 -0.005 0.000 0.219 74 R C 2.270 178.349 176.300 -0.367 0.000 1.080 74 R CA 0.993 56.507 56.100 -0.976 0.000 0.995 74 R CB -0.112 29.605 30.300 -0.972 0.000 0.875 74 R HN 0.236 nan 8.270 nan 0.000 0.462 75 S N 0.012 115.626 115.700 -0.142 0.000 2.383 75 S HA -0.109 4.358 4.470 -0.005 0.000 0.227 75 S C 1.004 175.484 174.600 -0.199 0.000 1.026 75 S CA 1.037 59.125 58.200 -0.188 0.000 0.981 75 S CB -0.133 62.881 63.200 -0.309 0.000 0.818 75 S HN 0.365 nan 8.310 nan 0.000 0.472 76 Y N -0.643 119.647 120.300 -0.017 0.000 2.490 76 Y HA 0.144 4.691 4.550 -0.004 0.000 0.281 76 Y C 1.401 177.407 175.900 0.176 0.000 1.174 76 Y CA -0.991 57.136 58.100 0.044 0.000 1.295 76 Y CB -0.411 38.115 38.460 0.109 0.000 1.062 76 Y HN 0.228 nan 8.280 nan 0.000 0.522 77 W N 1.531 122.891 121.300 0.100 0.000 2.363 77 W HA -0.151 4.503 4.660 -0.010 0.000 0.296 77 W C 2.073 178.442 176.519 -0.249 0.000 1.212 77 W CA 1.488 58.902 57.345 0.115 0.000 1.260 77 W CB -0.478 29.090 29.460 0.181 0.000 1.131 77 W HN 0.208 nan 8.180 nan 0.000 0.530 78 R N 0.192 120.355 120.500 -0.562 0.000 2.328 78 R HA 0.026 4.364 4.340 -0.005 0.000 0.200 78 R C 0.834 176.722 176.300 -0.687 0.000 0.983 78 R CA 0.861 56.107 56.100 -1.423 0.000 1.062 78 R CB -0.808 28.707 30.300 -1.308 0.000 0.956 78 R HN -0.043 nan 8.270 nan 0.000 0.479 79 N N 0.134 118.498 118.700 -0.561 0.000 2.521 79 N HA -0.059 4.678 4.740 -0.005 0.000 0.188 79 N C -0.306 174.634 175.510 -0.949 0.000 1.146 79 N CA 0.742 53.349 53.050 -0.737 0.000 0.893 79 N CB 0.100 38.066 38.487 -0.869 0.000 0.975 79 N HN 0.442 nan 8.380 nan 0.000 0.451 80 Y N -2.245 117.945 120.300 -0.183 0.000 2.563 80 Y HA 0.302 4.850 4.550 -0.003 0.000 0.250 80 Y C 0.891 176.766 175.900 -0.041 0.000 1.126 80 Y CA -0.692 57.263 58.100 -0.241 0.000 1.231 80 Y CB -0.023 38.275 38.460 -0.270 0.000 1.288 80 Y HN -0.145 nan 8.280 nan 0.000 0.537 81 F N 1.070 120.955 119.950 -0.108 0.000 2.234 81 F HA -0.041 4.482 4.527 -0.006 0.000 0.299 81 F C 1.362 177.088 175.800 -0.123 0.000 1.087 81 F CA 0.440 58.385 58.000 -0.092 0.000 1.340 81 F CB -0.552 38.418 39.000 -0.050 0.000 1.031 81 F HN -0.002 nan 8.300 nan 0.000 0.500 82 E N 0.537 120.764 120.200 0.045 0.000 2.480 82 E HA 0.013 4.360 4.350 -0.005 0.000 0.258 82 E C 0.982 177.530 176.600 -0.086 0.000 0.984 82 E CA 0.633 57.012 56.400 -0.036 0.000 0.930 82 E CB 0.290 29.942 29.700 -0.081 0.000 0.936 82 E HN 0.170 nan 8.360 nan 0.000 0.466 83 S N 2.601 118.266 115.700 -0.058 0.000 3.490 83 S HA -0.187 4.280 4.470 -0.005 0.000 0.301 83 S C -0.134 174.421 174.600 -0.075 0.000 1.233 83 S CA 0.965 59.129 58.200 -0.060 0.000 0.914 83 S CB -1.665 61.500 63.200 -0.058 0.000 1.047 83 S HN 0.627 nan 8.310 nan 0.000 0.602 84 T N 2.456 116.959 114.554 -0.084 0.000 2.799 84 T HA 0.141 4.488 4.350 -0.005 0.000 0.296 84 T C 0.886 175.547 174.700 -0.065 0.000 0.947 84 T CA -0.068 61.975 62.100 -0.094 0.000 1.141 84 T CB 0.855 69.651 68.868 -0.121 0.000 0.891 84 T HN 0.264 nan 8.240 nan 0.000 0.533 85 D N 2.336 122.706 120.400 -0.050 0.000 2.240 85 D HA 0.116 4.753 4.640 -0.005 0.000 0.206 85 D C 1.098 177.369 176.300 -0.048 0.000 0.963 85 D CA 0.626 54.602 54.000 -0.039 0.000 0.863 85 D CB 0.466 41.250 40.800 -0.026 0.000 0.973 85 D HN 0.698 nan 8.370 nan 0.000 0.501 86 G N 0.485 109.254 108.800 -0.051 0.000 2.731 86 G HA2 0.458 4.416 3.960 -0.005 0.000 0.298 86 G HA3 0.458 4.416 3.960 -0.005 0.000 0.298 86 G C -1.885 172.987 174.900 -0.047 0.000 1.424 86 G CA -0.513 44.561 45.100 -0.043 0.000 1.029 86 G HN 0.030 nan 8.290 nan 0.000 0.518 87 L N 2.764 123.959 121.223 -0.047 0.000 2.280 87 L HA 0.658 4.995 4.340 -0.005 0.000 0.287 87 L C -0.497 176.371 176.870 -0.004 0.000 1.023 87 L CA -0.784 54.021 54.840 -0.060 0.000 0.819 87 L CB 0.905 42.883 42.059 -0.135 0.000 1.212 87 L HN 0.419 nan 8.230 nan 0.000 0.420 88 I N 5.681 126.255 120.570 0.007 0.000 2.291 88 I HA 0.148 4.315 4.170 -0.005 0.000 0.290 88 I C -0.685 175.487 176.117 0.092 0.000 1.050 88 I CA -0.161 61.155 61.300 0.027 0.000 1.245 88 I CB 0.501 38.522 38.000 0.035 0.000 1.405 88 I HN 0.630 nan 8.210 nan 0.000 0.478 89 W N 8.238 129.488 121.300 -0.083 0.000 2.316 89 W HA 0.498 5.160 4.660 0.003 0.000 0.308 89 W C -1.415 175.116 176.519 0.021 0.000 1.106 89 W CA -0.598 56.715 57.345 -0.054 0.000 1.262 89 W CB 1.331 30.744 29.460 -0.079 0.000 1.233 89 W HN 0.116 nan 8.180 nan 0.000 0.447 90 V N 7.464 127.126 119.914 -0.419 0.000 2.394 90 V HA 0.287 4.405 4.120 -0.005 0.000 0.282 90 V C 0.005 175.874 176.094 -0.374 0.000 1.031 90 V CA -0.727 61.446 62.300 -0.212 0.000 0.881 90 V CB 1.277 33.042 31.823 -0.097 0.000 0.982 90 V HN 0.264 nan 8.190 nan 0.000 0.451 91 V N 3.406 123.249 119.914 -0.117 0.000 2.495 91 V HA 0.353 4.471 4.120 -0.005 0.000 0.298 91 V C 0.012 176.096 176.094 -0.017 0.000 1.031 91 V CA -0.646 61.619 62.300 -0.058 0.000 0.871 91 V CB 1.949 33.818 31.823 0.076 0.000 0.988 91 V HN 0.875 nan 8.190 nan 0.000 0.432 92 D N 3.290 123.677 120.400 -0.022 0.000 2.435 92 D HA 0.036 4.673 4.640 -0.005 0.000 0.230 92 D C 1.333 177.641 176.300 0.015 0.000 1.215 92 D CA 0.168 54.164 54.000 -0.006 0.000 0.947 92 D CB 1.163 41.957 40.800 -0.010 0.000 1.048 92 D HN 0.697 nan 8.370 nan 0.000 0.512 93 S N 2.074 117.786 115.700 0.020 0.000 2.603 93 S HA -0.014 4.453 4.470 -0.005 0.000 0.229 93 S C 1.508 176.121 174.600 0.021 0.000 0.972 93 S CA 0.429 58.646 58.200 0.028 0.000 0.935 93 S CB 0.302 63.522 63.200 0.033 0.000 0.769 93 S HN 0.401 nan 8.310 nan 0.000 0.536 94 A N 1.484 124.312 122.820 0.014 0.000 1.942 94 A HA 0.231 4.548 4.320 -0.005 0.000 0.209 94 A C 1.097 178.689 177.584 0.013 0.000 1.214 94 A CA 0.461 52.505 52.037 0.011 0.000 0.686 94 A CB -0.453 18.550 19.000 0.005 0.000 0.871 94 A HN 0.483 nan 8.150 nan 0.000 0.460 95 D N 1.001 121.410 120.400 0.014 0.000 2.498 95 D HA 0.060 4.697 4.640 -0.005 0.000 0.229 95 D C 1.491 177.805 176.300 0.024 0.000 1.188 95 D CA -0.155 53.855 54.000 0.017 0.000 1.028 95 D CB 0.148 40.958 40.800 0.016 0.000 1.087 95 D HN 0.430 nan 8.370 nan 0.000 0.510 96 R N 2.341 122.853 120.500 0.021 0.000 2.236 96 R HA -0.090 4.248 4.340 -0.005 0.000 0.208 96 R C 1.652 177.966 176.300 0.024 0.000 1.036 96 R CA 0.293 56.408 56.100 0.024 0.000 1.001 96 R CB -0.328 29.983 30.300 0.019 0.000 0.896 96 R HN 0.421 nan 8.270 nan 0.000 0.464 97 Q N 1.536 121.349 119.800 0.022 0.000 2.119 97 Q HA -0.037 4.300 4.340 -0.005 0.000 0.201 97 Q C 1.399 177.415 176.000 0.026 0.000 0.972 97 Q CA 1.189 57.005 55.803 0.020 0.000 0.847 97 Q CB 0.201 28.949 28.738 0.017 0.000 0.903 97 Q HN 0.335 nan 8.270 nan 0.000 0.433 98 R N -0.509 120.010 120.500 0.033 0.000 2.388 98 R HA 0.100 4.438 4.340 -0.005 0.000 0.247 98 R C 1.572 177.909 176.300 0.061 0.000 0.931 98 R CA -0.215 55.911 56.100 0.044 0.000 1.082 98 R CB 0.163 30.490 30.300 0.044 0.000 1.135 98 R HN 0.249 nan 8.270 nan 0.000 0.525 99 M N 0.842 120.475 119.600 0.054 0.000 2.229 99 M HA -0.187 4.290 4.480 -0.005 0.000 0.264 99 M C 2.240 178.578 176.300 0.062 0.000 1.063 99 M CA 1.646 56.986 55.300 0.066 0.000 1.114 99 M CB 0.013 32.642 32.600 0.049 0.000 1.387 99 M HN -0.038 nan 8.290 nan 0.000 0.420 100 Q N 0.733 120.560 119.800 0.044 0.000 2.096 100 Q HA -0.254 4.083 4.340 -0.005 0.000 0.208 100 Q C 1.409 177.438 176.000 0.048 0.000 0.993 100 Q CA 2.576 58.400 55.803 0.035 0.000 0.862 100 Q CB -0.686 28.067 28.738 0.026 0.000 0.915 100 Q HN 0.544 nan 8.270 nan 0.000 0.416 101 D N -0.716 119.722 120.400 0.064 0.000 2.178 101 D HA -0.132 4.506 4.640 -0.005 0.000 0.202 101 D C 1.873 178.259 176.300 0.143 0.000 0.974 101 D CA 1.152 55.203 54.000 0.085 0.000 0.841 101 D CB -0.360 40.488 40.800 0.081 0.000 0.953 101 D HN 0.387 nan 8.370 nan 0.000 0.478 102 C N 1.055 120.463 119.300 0.180 0.000 2.425 102 C HA -0.100 4.357 4.460 -0.005 0.000 0.277 102 C C 2.635 177.735 174.990 0.183 0.000 1.280 102 C CA 0.664 59.875 59.018 0.321 0.000 1.744 102 C CB -0.754 27.178 27.740 0.321 0.000 1.989 102 C HN 0.313 nan 8.230 nan 0.000 0.491 103 Q N 1.217 121.056 119.800 0.065 0.000 2.050 103 Q HA -0.218 4.119 4.340 -0.005 0.000 0.202 103 Q C 2.486 178.449 176.000 -0.063 0.000 0.980 103 Q CA 2.207 57.989 55.803 -0.035 0.000 0.840 103 Q CB -0.455 28.267 28.738 -0.026 0.000 0.898 103 Q HN 0.860 nan 8.270 nan 0.000 0.424 104 R N -0.161 120.333 120.500 -0.009 0.000 2.073 104 R HA -0.141 4.196 4.340 -0.005 0.000 0.234 104 R C 1.920 178.209 176.300 -0.019 0.000 1.134 104 R CA 1.803 57.896 56.100 -0.011 0.000 0.952 104 R CB -0.418 29.892 30.300 0.015 0.000 0.850 104 R HN 0.057 nan 8.270 nan 0.000 0.433 105 E N 0.563 120.780 120.200 0.029 0.000 2.152 105 E HA -0.042 4.305 4.350 -0.005 0.000 0.192 105 E C 1.912 178.422 176.600 -0.151 0.000 0.983 105 E CA 0.830 57.278 56.400 0.079 0.000 0.818 105 E CB -0.051 29.854 29.700 0.341 0.000 0.758 105 E HN 0.390 nan 8.360 nan 0.000 0.467 106 L N -0.054 120.895 121.223 -0.457 0.000 2.044 106 L HA -0.186 4.152 4.340 -0.005 0.000 0.205 106 L C 2.170 178.794 176.870 -0.411 0.000 1.075 106 L CA 1.230 55.592 54.840 -0.797 0.000 0.747 106 L CB -0.057 41.400 42.059 -1.003 0.000 0.903 106 L HN 0.172 nan 8.230 nan 0.000 0.435 107 Q N -0.350 119.296 119.800 -0.257 0.000 2.291 107 Q HA -0.170 4.168 4.340 -0.005 0.000 0.206 107 Q C 2.230 178.173 176.000 -0.095 0.000 0.976 107 Q CA 1.675 57.384 55.803 -0.157 0.000 0.875 107 Q CB -0.072 28.601 28.738 -0.108 0.000 0.927 107 Q HN 0.637 nan 8.270 nan 0.000 0.450 108 S N -1.580 114.077 115.700 -0.072 0.000 2.496 108 S HA 0.038 4.505 4.470 -0.005 0.000 0.224 108 S C 1.695 176.306 174.600 0.019 0.000 0.996 108 S CA 0.201 58.398 58.200 -0.004 0.000 0.927 108 S CB -0.094 63.127 63.200 0.035 0.000 0.774 108 S HN 0.365 nan 8.310 nan 0.000 0.524 109 L N 0.575 121.764 121.223 -0.056 0.000 2.127 109 L HA 0.185 4.522 4.340 -0.005 0.000 0.203 109 L C 2.317 179.090 176.870 -0.162 0.000 1.080 109 L CA 0.738 55.520 54.840 -0.098 0.000 0.768 109 L CB -0.554 41.387 42.059 -0.197 0.000 0.924 109 L HN 0.310 nan 8.230 nan 0.000 0.444 110 L N 0.219 121.345 121.223 -0.163 0.000 2.265 110 L HA -0.109 4.228 4.340 -0.005 0.000 0.215 110 L C 1.155 178.104 176.870 0.131 0.000 1.117 110 L CA 0.504 55.311 54.840 -0.055 0.000 0.782 110 L CB -0.412 41.631 42.059 -0.027 0.000 0.914 110 L HN 0.205 nan 8.230 nan 0.000 0.441 111 V N -4.384 115.556 119.914 0.044 0.000 2.412 111 V HA 0.325 4.443 4.120 -0.005 0.000 0.270 111 V C 0.633 176.761 176.094 0.056 0.000 1.169 111 V CA -0.187 62.143 62.300 0.051 0.000 1.319 111 V CB 0.319 32.159 31.823 0.029 0.000 1.467 111 V HN 0.123 nan 8.190 nan 0.000 0.535 112 E N 0.810 121.045 120.200 0.058 0.000 2.485 112 E HA 0.153 4.501 4.350 -0.005 0.000 0.213 112 E C 1.058 177.710 176.600 0.087 0.000 0.923 112 E CA 0.492 56.949 56.400 0.095 0.000 1.054 112 E CB 0.804 30.566 29.700 0.103 0.000 1.077 112 E HN 0.819 nan 8.360 nan 0.000 0.509 113 E N -0.248 119.982 120.200 0.051 0.000 3.912 113 E HA -0.312 4.036 4.350 -0.005 0.000 0.335 113 E C 1.165 177.787 176.600 0.036 0.000 0.654 113 E CA 1.559 57.980 56.400 0.035 0.000 1.177 113 E CB -0.516 29.202 29.700 0.030 0.000 1.650 113 E HN 0.077 nan 8.360 nan 0.000 0.430 114 R N -0.518 120.019 120.500 0.061 0.000 2.290 114 R HA 0.232 4.569 4.340 -0.005 0.000 0.197 114 R C 1.664 177.960 176.300 -0.007 0.000 0.913 114 R CA 0.493 56.633 56.100 0.066 0.000 1.040 114 R CB 0.439 30.847 30.300 0.179 0.000 0.992 114 R HN 0.148 nan 8.270 nan 0.000 0.500 115 L N -0.373 120.805 121.223 -0.075 0.000 2.766 115 L HA 0.339 4.676 4.340 -0.005 0.000 0.242 115 L C 1.832 178.733 176.870 0.052 0.000 1.136 115 L CA -0.131 54.625 54.840 -0.140 0.000 0.933 115 L CB 0.468 42.288 42.059 -0.398 0.000 1.241 115 L HN 0.076 nan 8.230 nan 0.000 0.522 116 A N 0.629 123.496 122.820 0.079 0.000 2.084 116 A HA -0.146 4.171 4.320 -0.005 0.000 0.221 116 A C 2.159 179.765 177.584 0.036 0.000 1.161 116 A CA 1.999 54.090 52.037 0.090 0.000 0.653 116 A CB -0.613 18.380 19.000 -0.013 0.000 0.802 116 A HN 0.450 nan 8.150 nan 0.000 0.457 117 G N -1.435 107.392 108.800 0.044 0.000 2.762 117 G HA2 0.413 4.371 3.960 -0.005 0.000 0.209 117 G HA3 0.413 4.371 3.960 -0.005 0.000 0.209 117 G C 0.732 175.658 174.900 0.043 0.000 1.134 117 G CA 0.590 45.693 45.100 0.005 0.000 0.781 117 G HN 0.789 nan 8.290 nan 0.000 0.528 118 A N 0.582 123.442 122.820 0.067 0.000 2.483 118 A HA 0.507 4.824 4.320 -0.005 0.000 0.238 118 A C 0.515 178.151 177.584 0.087 0.000 1.070 118 A CA 0.280 52.331 52.037 0.023 0.000 0.770 118 A CB 0.065 19.031 19.000 -0.056 0.000 1.008 118 A HN 0.148 nan 8.150 nan 0.000 0.497 119 T N 2.167 116.750 114.554 0.048 0.000 2.856 119 T HA 0.403 4.750 4.350 -0.005 0.000 0.292 119 T C -0.187 174.605 174.700 0.154 0.000 0.980 119 T CA -0.105 62.069 62.100 0.124 0.000 1.091 119 T CB 0.713 69.603 68.868 0.037 0.000 0.936 119 T HN 0.504 nan 8.240 nan 0.000 0.503 120 L N 4.733 126.109 121.223 0.255 0.000 2.255 120 L HA 0.572 4.909 4.340 -0.005 0.000 0.289 120 L C -0.958 176.058 176.870 0.245 0.000 1.046 120 L CA -0.669 54.276 54.840 0.175 0.000 0.816 120 L CB 0.536 42.660 42.059 0.108 0.000 1.197 120 L HN 0.507 nan 8.230 nan 0.000 0.427 121 L N 6.773 128.069 121.223 0.121 0.000 2.296 121 L HA 0.619 4.956 4.340 -0.005 0.000 0.286 121 L C -0.925 175.875 176.870 -0.116 0.000 1.023 121 L CA -0.073 54.749 54.840 -0.029 0.000 0.812 121 L CB 1.242 43.238 42.059 -0.106 0.000 1.223 121 L HN 0.534 nan 8.230 nan 0.000 0.421 122 I N 5.540 126.030 120.570 -0.133 0.000 2.339 122 I HA 0.305 4.473 4.170 -0.005 0.000 0.290 122 I C -0.919 175.162 176.117 -0.060 0.000 0.994 122 I CA -0.165 61.130 61.300 -0.008 0.000 1.191 122 I CB 0.959 38.984 38.000 0.041 0.000 1.343 122 I HN 0.387 nan 8.210 nan 0.000 0.458 123 F N 5.146 125.135 119.950 0.065 0.000 2.313 123 F HA 0.443 4.969 4.527 -0.002 0.000 0.369 123 F C 0.839 176.645 175.800 0.010 0.000 1.109 123 F CA -1.166 56.849 58.000 0.026 0.000 1.132 123 F CB 1.303 40.307 39.000 0.008 0.000 1.291 123 F HN 0.517 nan 8.300 nan 0.000 0.496 124 A N 4.758 127.729 122.820 0.252 0.000 3.048 124 A HA 0.085 4.402 4.320 -0.005 0.000 0.264 124 A C 0.884 178.522 177.584 0.091 0.000 1.796 124 A CA -0.186 51.932 52.037 0.135 0.000 1.445 124 A CB -1.041 18.021 19.000 0.104 0.000 1.074 124 A HN 0.800 nan 8.150 nan 0.000 0.621 125 N N 0.820 119.555 118.700 0.060 0.000 2.294 125 N HA 0.058 4.795 4.740 -0.005 0.000 0.248 125 N C -0.225 175.279 175.510 -0.010 0.000 1.300 125 N CA -0.089 52.955 53.050 -0.009 0.000 0.925 125 N CB 0.138 38.596 38.487 -0.048 0.000 1.188 125 N HN 0.480 nan 8.380 nan 0.000 0.512 126 K N 0.009 120.392 120.400 -0.029 0.000 3.096 126 K HA -0.187 4.130 4.320 -0.005 0.000 0.266 126 K C 0.422 177.016 176.600 -0.009 0.000 1.043 126 K CA 0.172 56.447 56.287 -0.021 0.000 0.758 126 K CB -0.778 31.712 32.500 -0.016 0.000 1.260 126 K HN 0.586 nan 8.250 nan 0.000 0.481 127 Q N 0.631 120.425 119.800 -0.009 0.000 2.378 127 Q HA -0.118 4.219 4.340 -0.005 0.000 0.205 127 Q C 1.540 177.538 176.000 -0.004 0.000 0.954 127 Q CA 1.640 57.443 55.803 -0.000 0.000 0.901 127 Q CB 0.078 28.819 28.738 0.005 0.000 0.981 127 Q HN 0.634 nan 8.270 nan 0.000 0.483 128 D N -0.201 120.192 120.400 -0.011 0.000 2.264 128 D HA -0.131 4.506 4.640 -0.005 0.000 0.208 128 D C 0.637 176.932 176.300 -0.007 0.000 0.966 128 D CA 0.282 54.275 54.000 -0.011 0.000 0.864 128 D CB -0.093 40.696 40.800 -0.017 0.000 0.933 128 D HN 0.200 nan 8.370 nan 0.000 0.499 129 L N 1.975 123.194 121.223 -0.006 0.000 2.380 129 L HA 0.103 4.440 4.340 -0.005 0.000 0.273 129 L C -0.880 175.990 176.870 -0.001 0.000 1.138 129 L CA -1.512 53.326 54.840 -0.004 0.000 0.832 129 L CB 0.878 42.935 42.059 -0.004 0.000 1.124 129 L HN -0.178 nan 8.230 nan 0.000 0.454 130 P HA -0.132 nan 4.420 nan 0.000 0.219 130 P C 1.112 178.414 177.300 0.003 0.000 1.146 130 P CA 1.112 64.213 63.100 0.001 0.000 0.808 130 P CB 0.223 31.923 31.700 0.001 0.000 0.779 131 G N -0.505 108.298 108.800 0.004 0.000 2.985 131 G HA2 0.251 4.208 3.960 -0.005 0.000 0.209 131 G HA3 0.251 4.208 3.960 -0.005 0.000 0.209 131 G C 0.614 175.519 174.900 0.008 0.000 1.165 131 G CA 0.182 45.286 45.100 0.006 0.000 0.776 131 G HN 0.460 nan 8.290 nan 0.000 0.541 132 A N 0.589 123.413 122.820 0.008 0.000 2.454 132 A HA 0.554 4.872 4.320 -0.005 0.000 0.260 132 A C 0.384 177.977 177.584 0.014 0.000 1.106 132 A CA -0.326 51.718 52.037 0.011 0.000 0.780 132 A CB 0.251 19.256 19.000 0.009 0.000 1.044 132 A HN 0.285 nan 8.150 nan 0.000 0.498 133 L N 2.477 123.711 121.223 0.018 0.000 2.467 133 L HA 0.147 4.484 4.340 -0.005 0.000 0.270 133 L C 1.213 178.096 176.870 0.022 0.000 1.205 133 L CA -0.165 54.687 54.840 0.019 0.000 0.828 133 L CB 0.864 42.936 42.059 0.022 0.000 1.101 133 L HN 0.905 nan 8.230 nan 0.000 0.479 134 S N 0.746 116.458 115.700 0.020 0.000 2.549 134 S HA 0.084 4.551 4.470 -0.005 0.000 0.279 134 S C 1.107 175.724 174.600 0.027 0.000 1.321 134 S CA -0.648 57.565 58.200 0.022 0.000 1.054 134 S CB 1.467 64.679 63.200 0.019 0.000 0.899 134 S HN 0.643 nan 8.310 nan 0.000 0.497 135 S N 2.985 118.705 115.700 0.032 0.000 2.389 135 S HA -0.194 4.273 4.470 -0.005 0.000 0.231 135 S C 1.841 176.462 174.600 0.035 0.000 1.052 135 S CA 1.713 59.936 58.200 0.039 0.000 1.053 135 S CB -0.647 62.579 63.200 0.044 0.000 0.886 135 S HN 0.809 nan 8.310 nan 0.000 0.456 136 N N 1.560 120.280 118.700 0.032 0.000 2.223 136 N HA -0.007 4.730 4.740 -0.005 0.000 0.185 136 N C 1.722 177.246 175.510 0.023 0.000 1.016 136 N CA 1.216 54.285 53.050 0.032 0.000 0.863 136 N CB -0.505 37.999 38.487 0.029 0.000 0.983 136 N HN 0.471 nan 8.380 nan 0.000 0.429 137 A N 0.464 123.296 122.820 0.020 0.000 2.066 137 A HA 0.053 4.371 4.320 -0.005 0.000 0.218 137 A C 2.128 179.719 177.584 0.013 0.000 1.157 137 A CA 0.533 52.579 52.037 0.015 0.000 0.670 137 A CB -0.332 18.677 19.000 0.016 0.000 0.804 137 A HN 0.203 nan 8.150 nan 0.000 0.453 138 I N -1.450 119.130 120.570 0.016 0.000 2.876 138 I HA -0.036 4.131 4.170 -0.005 0.000 0.264 138 I C 2.450 178.559 176.117 -0.015 0.000 1.204 138 I CA 0.615 61.923 61.300 0.014 0.000 1.485 138 I CB -0.134 37.885 38.000 0.032 0.000 1.103 138 I HN 0.290 nan 8.210 nan 0.000 0.446 139 R N 1.631 122.123 120.500 -0.014 0.000 2.075 139 R HA -0.158 4.179 4.340 -0.005 0.000 0.226 139 R C 2.224 178.494 176.300 -0.050 0.000 1.114 139 R CA 1.620 57.694 56.100 -0.042 0.000 0.972 139 R CB 0.009 30.325 30.300 0.026 0.000 0.869 139 R HN 0.529 nan 8.270 nan 0.000 0.437 140 E N -0.205 119.985 120.200 -0.017 0.000 2.107 140 E HA -0.033 4.314 4.350 -0.005 0.000 0.191 140 E C 0.511 177.094 176.600 -0.027 0.000 0.982 140 E CA 0.478 56.869 56.400 -0.015 0.000 0.809 140 E CB -0.083 29.618 29.700 0.001 0.000 0.756 140 E HN 0.002 nan 8.360 nan 0.000 0.459 141 V N 1.805 121.705 119.914 -0.023 0.000 3.185 141 V HA -0.066 4.051 4.120 -0.005 0.000 0.305 141 V C 1.368 177.431 176.094 -0.052 0.000 1.090 141 V CA 0.520 62.807 62.300 -0.022 0.000 1.107 141 V CB 0.924 32.747 31.823 -0.000 0.000 1.061 141 V HN 0.537 nan 8.190 nan 0.000 0.480 142 L N -0.437 120.756 121.223 -0.051 0.000 5.272 142 L HA -0.289 4.048 4.340 -0.005 0.000 0.439 142 L C 0.932 177.711 176.870 -0.151 0.000 1.014 142 L CA 1.050 55.830 54.840 -0.100 0.000 1.156 142 L CB -1.832 40.157 42.059 -0.116 0.000 1.767 142 L HN 0.926 nan 8.230 nan 0.000 0.703 143 E N -0.470 119.658 120.200 -0.121 0.000 2.228 143 E HA -0.250 4.097 4.350 -0.005 0.000 0.213 143 E C 1.140 177.619 176.600 -0.201 0.000 1.282 143 E CA 0.525 56.854 56.400 -0.118 0.000 0.707 143 E CB -1.089 28.561 29.700 -0.082 0.000 1.150 143 E HN 0.578 nan 8.360 nan 0.000 0.362 144 L N 0.340 121.378 121.223 -0.309 0.000 1.994 144 L HA -0.161 4.176 4.340 -0.005 0.000 0.208 144 L C 1.400 177.909 176.870 -0.602 0.000 1.071 144 L CA 1.769 56.212 54.840 -0.661 0.000 0.745 144 L CB -0.496 41.018 42.059 -0.908 0.000 0.892 144 L HN 0.360 nan 8.230 nan 0.000 0.431 145 D N -1.507 118.816 120.400 -0.129 0.000 2.360 145 D HA 0.065 4.702 4.640 -0.005 0.000 0.242 145 D C 0.537 176.906 176.300 0.115 0.000 1.184 145 D CA -0.023 54.148 54.000 0.284 0.000 0.930 145 D CB 0.734 41.732 40.800 0.331 0.000 1.161 145 D HN 0.071 nan 8.370 nan 0.000 0.447 146 S N -1.852 113.942 115.700 0.157 0.000 3.593 146 S HA -0.184 4.283 4.470 -0.005 0.000 0.301 146 S C 0.187 174.830 174.600 0.071 0.000 1.209 146 S CA 0.546 58.798 58.200 0.087 0.000 0.878 146 S CB -2.404 60.822 63.200 0.043 0.000 1.000 146 S HN 0.733 nan 8.310 nan 0.000 0.578 147 I N -2.001 118.642 120.570 0.122 0.000 2.405 147 I HA 0.650 4.818 4.170 -0.005 0.000 0.280 147 I C 0.391 176.607 176.117 0.165 0.000 1.027 147 I CA -1.022 60.340 61.300 0.102 0.000 1.161 147 I CB 1.101 39.120 38.000 0.032 0.000 1.300 147 I HN -0.146 nan 8.210 nan 0.000 0.463 148 R N 3.233 123.794 120.500 0.102 0.000 2.541 148 R HA 0.215 4.552 4.340 -0.005 0.000 0.245 148 R C 0.958 177.290 176.300 0.052 0.000 1.154 148 R CA 0.084 56.236 56.100 0.086 0.000 1.179 148 R CB -0.202 30.127 30.300 0.049 0.000 1.189 148 R HN 0.705 nan 8.270 nan 0.000 0.526 149 S N -0.863 114.880 115.700 0.071 0.000 2.384 149 S HA 0.164 4.631 4.470 -0.005 0.000 0.217 149 S C 0.464 174.913 174.600 -0.252 0.000 1.041 149 S CA 0.431 58.583 58.200 -0.080 0.000 0.948 149 S CB 0.170 63.410 63.200 0.067 0.000 0.872 149 S HN 0.355 nan 8.310 nan 0.000 0.512 150 H N -0.232 118.933 119.070 0.158 0.000 2.894 150 H HA 0.375 4.928 4.556 -0.003 0.000 0.368 150 H C -0.971 174.579 175.328 0.370 0.000 1.181 150 H CA -0.635 55.529 56.048 0.193 0.000 1.146 150 H CB 0.868 30.713 29.762 0.138 0.000 1.839 150 H HN 0.276 nan 8.280 nan 0.000 0.557 151 H N 1.648 120.888 119.070 0.284 0.000 2.690 151 H HA 0.040 4.593 4.556 -0.005 0.000 0.314 151 H C -0.280 175.300 175.328 0.419 0.000 1.069 151 H CA -0.344 55.848 56.048 0.240 0.000 1.436 151 H CB 1.049 30.908 29.762 0.161 0.000 1.462 151 H HN 0.469 nan 8.280 nan 0.000 0.511 152 W N 3.150 124.629 121.300 0.299 0.000 3.031 152 W HA 0.530 5.188 4.660 -0.004 0.000 0.337 152 W C -1.707 174.683 176.519 -0.216 0.000 1.187 152 W CA -1.211 56.211 57.345 0.128 0.000 1.166 152 W CB 1.021 30.498 29.460 0.027 0.000 1.437 152 W HN 0.528 nan 8.180 nan 0.000 0.551 153 C N 3.730 122.939 119.300 -0.151 0.000 2.782 153 C HA 0.660 5.117 4.460 -0.005 0.000 0.328 153 C C -0.474 174.430 174.990 -0.144 0.000 1.145 153 C CA -0.494 58.197 59.018 -0.544 0.000 1.358 153 C CB 0.818 27.466 27.740 -1.820 0.000 1.841 153 C HN 0.720 nan 8.230 nan 0.000 0.477 154 I N 4.036 124.611 120.570 0.008 0.000 2.440 154 I HA 0.550 4.717 4.170 -0.005 0.000 0.294 154 I C -0.640 175.449 176.117 -0.047 0.000 0.995 154 I CA 0.308 61.618 61.300 0.017 0.000 1.306 154 I CB 1.264 39.328 38.000 0.108 0.000 1.407 154 I HN 0.786 nan 8.210 nan 0.000 0.501 155 Q N 5.083 124.895 119.800 0.020 0.000 2.483 155 Q HA 0.397 4.734 4.340 -0.005 0.000 0.245 155 Q C -0.789 175.355 176.000 0.239 0.000 0.902 155 Q CA -0.432 55.444 55.803 0.122 0.000 0.767 155 Q CB 1.751 30.588 28.738 0.165 0.000 1.341 155 Q HN 0.751 nan 8.270 nan 0.000 0.453 156 G N 2.094 110.979 108.800 0.141 0.000 2.361 156 G HA2 0.480 4.437 3.960 -0.005 0.000 0.260 156 G HA3 0.480 4.437 3.960 -0.005 0.000 0.260 156 G C 0.024 174.980 174.900 0.094 0.000 1.261 156 G CA 0.328 45.495 45.100 0.112 0.000 0.897 156 G HN 0.916 nan 8.290 nan 0.000 0.499 157 C N 0.335 119.668 119.300 0.053 0.000 3.236 157 C HA 0.887 5.344 4.460 -0.005 0.000 0.312 157 C C -0.092 174.861 174.990 -0.063 0.000 1.374 157 C CA -1.118 57.882 59.018 -0.031 0.000 1.455 157 C CB 1.546 29.188 27.740 -0.165 0.000 1.834 157 C HN 0.760 nan 8.230 nan 0.000 0.460 158 S N 0.054 115.706 115.700 -0.081 0.000 2.640 158 S HA 0.633 5.100 4.470 -0.005 0.000 0.320 158 S C 0.670 175.208 174.600 -0.104 0.000 1.097 158 S CA 0.273 58.428 58.200 -0.075 0.000 1.092 158 S CB 1.117 64.288 63.200 -0.048 0.000 0.988 158 S HN 1.696 nan 8.310 nan 0.000 0.470 159 A N 4.638 127.390 122.820 -0.113 0.000 2.067 159 A HA 0.127 4.444 4.320 -0.005 0.000 0.217 159 A C 1.772 179.309 177.584 -0.078 0.000 1.156 159 A CA 0.979 52.946 52.037 -0.118 0.000 0.683 159 A CB -0.438 18.491 19.000 -0.118 0.000 0.808 159 A HN 0.713 nan 8.150 nan 0.000 0.455 160 V N 0.442 120.319 119.914 -0.062 0.000 2.270 160 V HA -0.196 3.921 4.120 -0.005 0.000 0.245 160 V C 2.935 179.000 176.094 -0.048 0.000 1.043 160 V CA 2.429 64.701 62.300 -0.047 0.000 1.014 160 V CB -1.147 30.654 31.823 -0.037 0.000 0.645 160 V HN 0.786 nan 8.190 nan 0.000 0.447 161 T N -2.300 112.224 114.554 -0.051 0.000 3.067 161 T HA 0.190 4.537 4.350 -0.005 0.000 0.261 161 T C 1.526 176.188 174.700 -0.063 0.000 1.110 161 T CA 0.848 62.919 62.100 -0.049 0.000 1.113 161 T CB 0.174 69.017 68.868 -0.040 0.000 0.917 161 T HN 1.070 nan 8.240 nan 0.000 0.499 162 G N 1.337 110.089 108.800 -0.080 0.000 2.198 162 G HA2 -0.250 3.708 3.960 -0.005 0.000 0.257 162 G HA3 -0.250 3.708 3.960 -0.005 0.000 0.257 162 G C -0.294 174.546 174.900 -0.100 0.000 1.042 162 G CA 0.182 45.218 45.100 -0.106 0.000 0.791 162 G HN 0.786 nan 8.290 nan 0.000 0.502 163 E N 0.020 120.172 120.200 -0.080 0.000 2.259 163 E HA 0.441 4.789 4.350 -0.005 0.000 0.281 163 E C 1.249 177.819 176.600 -0.049 0.000 1.027 163 E CA -0.141 56.227 56.400 -0.054 0.000 0.838 163 E CB 0.040 29.718 29.700 -0.036 0.000 1.066 163 E HN 0.395 nan 8.360 nan 0.000 0.401 164 N N 2.308 121.001 118.700 -0.011 0.000 2.863 164 N HA -0.243 4.494 4.740 -0.005 0.000 0.245 164 N C 0.815 176.376 175.510 0.084 0.000 1.001 164 N CA 0.504 53.583 53.050 0.047 0.000 0.901 164 N CB -0.831 37.695 38.487 0.065 0.000 1.124 164 N HN 0.492 nan 8.380 nan 0.000 0.582 165 L N -0.323 120.887 121.223 -0.022 0.000 2.109 165 L HA -0.066 4.272 4.340 -0.005 0.000 0.207 165 L C 2.267 179.288 176.870 0.250 0.000 1.086 165 L CA 0.963 55.799 54.840 -0.007 0.000 0.760 165 L CB -0.214 41.785 42.059 -0.100 0.000 0.910 165 L HN 0.232 nan 8.230 nan 0.000 0.437 166 L N 0.419 121.710 121.223 0.112 0.000 2.023 166 L HA -0.032 4.305 4.340 -0.005 0.000 0.205 166 L C -0.458 176.539 176.870 0.212 0.000 1.073 166 L CA 1.811 56.731 54.840 0.133 0.000 0.745 166 L CB -1.400 40.675 42.059 0.027 0.000 0.900 166 L HN 0.023 nan 8.230 nan 0.000 0.435 167 P HA -0.165 nan 4.420 nan 0.000 0.218 167 P C 1.405 178.854 177.300 0.247 0.000 1.147 167 P CA 1.823 65.038 63.100 0.192 0.000 0.827 167 P CB -0.303 31.485 31.700 0.146 0.000 0.778 168 G N -0.722 108.266 108.800 0.313 0.000 2.417 168 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.212 168 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.212 168 G C 1.372 176.448 174.900 0.292 0.000 1.187 168 G CA 0.230 45.490 45.100 0.266 0.000 0.804 168 G HN 0.111 nan 8.290 nan 0.000 0.534 169 I N 1.845 122.606 120.570 0.318 0.000 2.286 169 I HA -0.081 4.086 4.170 -0.005 0.000 0.248 169 I C 2.138 178.371 176.117 0.192 0.000 1.115 169 I CA 1.069 62.497 61.300 0.213 0.000 1.392 169 I CB -0.937 37.180 38.000 0.194 0.000 1.065 169 I HN 0.069 nan 8.210 nan 0.000 0.418 170 D N -0.227 120.324 120.400 0.251 0.000 2.123 170 D HA -0.245 4.392 4.640 -0.005 0.000 0.196 170 D C 1.946 178.363 176.300 0.195 0.000 0.992 170 D CA 1.068 55.219 54.000 0.251 0.000 0.833 170 D CB -0.327 40.626 40.800 0.254 0.000 0.954 170 D HN 0.488 nan 8.370 nan 0.000 0.455 171 W N 0.779 122.114 121.300 0.058 0.000 2.381 171 W HA -0.121 4.537 4.660 -0.004 0.000 0.301 171 W C 1.956 178.474 176.519 -0.000 0.000 1.205 171 W CA 0.673 58.031 57.345 0.022 0.000 1.285 171 W CB -0.470 28.996 29.460 0.009 0.000 1.133 171 W HN -0.025 nan 8.180 nan 0.000 0.521 172 L N 0.953 122.218 121.223 0.070 0.000 2.013 172 L HA -0.231 4.106 4.340 -0.005 0.000 0.212 172 L C 2.402 179.046 176.870 -0.377 0.000 1.073 172 L CA 2.119 56.839 54.840 -0.201 0.000 0.753 172 L CB -1.102 40.979 42.059 0.036 0.000 0.890 172 L HN 0.123 nan 8.230 nan 0.000 0.432 173 L N -1.124 119.940 121.223 -0.265 0.000 2.017 173 L HA -0.221 4.116 4.340 -0.005 0.000 0.208 173 L C 2.262 178.966 176.870 -0.277 0.000 1.073 173 L CA 1.302 55.938 54.840 -0.341 0.000 0.745 173 L CB -1.046 40.831 42.059 -0.303 0.000 0.894 173 L HN 0.246 nan 8.230 nan 0.000 0.432 174 D N 0.011 120.257 120.400 -0.256 0.000 2.149 174 D HA -0.249 4.388 4.640 -0.005 0.000 0.194 174 D C 1.855 177.963 176.300 -0.321 0.000 1.001 174 D CA 1.513 55.367 54.000 -0.243 0.000 0.849 174 D CB -0.267 40.383 40.800 -0.250 0.000 0.939 174 D HN 0.370 nan 8.370 nan 0.000 0.449 175 D N 0.070 120.138 120.400 -0.552 0.000 2.091 175 D HA -0.046 4.591 4.640 -0.005 0.000 0.199 175 D C 2.389 178.538 176.300 -0.252 0.000 0.980 175 D CA 0.333 54.052 54.000 -0.468 0.000 0.831 175 D CB 0.090 40.403 40.800 -0.811 0.000 0.987 175 D HN 0.169 nan 8.370 nan 0.000 0.460 176 I N 1.217 121.627 120.570 -0.265 0.000 2.142 176 I HA -0.291 3.877 4.170 -0.005 0.000 0.240 176 I C 2.753 178.832 176.117 -0.062 0.000 1.078 176 I CA 1.423 62.626 61.300 -0.161 0.000 1.343 176 I CB -0.384 37.498 38.000 -0.196 0.000 1.046 176 I HN 0.059 nan 8.210 nan 0.000 0.405 177 S N -0.586 115.092 115.700 -0.037 0.000 2.368 177 S HA -0.219 4.248 4.470 -0.005 0.000 0.225 177 S C 2.138 176.808 174.600 0.116 0.000 1.030 177 S CA 1.626 59.903 58.200 0.129 0.000 0.999 177 S CB -0.695 62.654 63.200 0.249 0.000 0.844 177 S HN 0.379 nan 8.310 nan 0.000 0.459 178 S N 1.152 116.869 115.700 0.030 0.000 2.423 178 S HA 0.023 4.491 4.470 -0.005 0.000 0.231 178 S C 2.043 176.705 174.600 0.103 0.000 1.014 178 S CA 0.802 59.028 58.200 0.044 0.000 0.965 178 S CB -0.447 62.724 63.200 -0.049 0.000 0.785 178 S HN 0.632 nan 8.310 nan 0.000 0.495 179 R N 0.144 120.670 120.500 0.043 0.000 2.119 179 R HA 0.147 4.484 4.340 -0.005 0.000 0.222 179 R C 1.855 178.192 176.300 0.062 0.000 1.088 179 R CA 1.200 57.316 56.100 0.025 0.000 0.984 179 R CB -0.157 30.114 30.300 -0.048 0.000 0.884 179 R HN 0.471 nan 8.270 nan 0.000 0.447 180 I N -0.076 120.548 120.570 0.091 0.000 2.876 180 I HA -0.151 4.016 4.170 -0.005 0.000 0.264 180 I C 1.757 177.954 176.117 0.133 0.000 1.204 180 I CA 0.291 61.650 61.300 0.097 0.000 1.485 180 I CB -0.173 37.894 38.000 0.111 0.000 1.103 180 I HN 0.113 nan 8.210 nan 0.000 0.446 181 F N 2.216 122.186 119.950 0.034 0.000 2.046 181 F HA -0.265 4.259 4.527 -0.005 0.000 0.297 181 F C 2.525 178.351 175.800 0.044 0.000 1.123 181 F CA 2.184 60.206 58.000 0.037 0.000 1.199 181 F CB -0.546 38.469 39.000 0.024 0.000 0.972 181 F HN -0.039 nan 8.300 nan 0.000 0.474 182 T N 0.643 115.301 114.554 0.173 0.000 2.977 182 T HA -0.078 4.269 4.350 -0.005 0.000 0.271 182 T C 2.099 176.814 174.700 0.025 0.000 1.105 182 T CA 0.809 62.954 62.100 0.074 0.000 1.116 182 T CB -0.757 68.179 68.868 0.112 0.000 0.878 182 T HN 0.381 nan 8.240 nan 0.000 0.509 183 A N 2.630 125.467 122.820 0.029 0.000 1.835 183 A HA -0.168 4.149 4.320 -0.005 0.000 0.215 183 A C 2.221 179.841 177.584 0.061 0.000 1.199 183 A CA 1.594 53.649 52.037 0.030 0.000 0.615 183 A CB -0.750 18.258 19.000 0.013 0.000 0.838 183 A HN 0.362 nan 8.150 nan 0.000 0.444 184 D N -0.473 119.950 120.400 0.037 0.000 2.104 184 D HA -0.143 4.494 4.640 -0.005 0.000 0.194 184 D C 1.926 178.354 176.300 0.213 0.000 0.994 184 D CA 1.395 55.491 54.000 0.160 0.000 0.830 184 D CB -0.381 40.445 40.800 0.043 0.000 0.959 184 D HN 0.244 nan 8.370 nan 0.000 0.452 185 L N 1.439 122.629 121.223 -0.055 0.000 1.997 185 L HA -0.224 4.114 4.340 -0.005 0.000 0.216 185 L C 2.134 179.067 176.870 0.106 0.000 1.074 185 L CA 1.851 56.644 54.840 -0.077 0.000 0.763 185 L CB -0.386 41.514 42.059 -0.266 0.000 0.890 185 L HN 0.007 nan 8.230 nan 0.000 0.434 186 E N -2.649 117.620 120.200 0.114 0.000 2.285 186 E HA -0.200 4.147 4.350 -0.005 0.000 0.194 186 E C 1.839 178.612 176.600 0.289 0.000 0.997 186 E CA 0.667 57.191 56.400 0.207 0.000 0.845 186 E CB 0.001 29.776 29.700 0.124 0.000 0.782 186 E HN 0.589 nan 8.360 nan 0.000 0.491 187 H N 0.449 119.600 119.070 0.135 0.000 2.269 187 H HA -0.122 4.432 4.556 -0.004 0.000 0.299 187 H C 1.749 177.100 175.328 0.039 0.000 1.058 187 H CA 2.275 58.348 56.048 0.042 0.000 1.246 187 H CB -0.196 29.524 29.762 -0.071 0.000 1.376 187 H HN 0.135 nan 8.280 nan 0.000 0.503 188 H N -1.281 117.809 119.070 0.034 0.000 2.422 188 H HA -0.082 4.472 4.556 -0.005 0.000 0.298 188 H C 1.499 176.715 175.328 -0.187 0.000 1.098 188 H CA 1.718 57.697 56.048 -0.115 0.000 1.315 188 H CB -0.194 29.536 29.762 -0.053 0.000 1.382 188 H HN 0.572 nan 8.280 nan 0.000 0.523 189 H N -0.364 118.699 119.070 -0.011 0.000 2.553 189 H HA 0.105 4.658 4.556 -0.005 0.000 0.269 189 H C 0.209 175.260 175.328 -0.462 0.000 1.011 189 H CA 0.381 56.320 56.048 -0.183 0.000 1.150 189 H CB 0.055 29.715 29.762 -0.171 0.000 1.339 189 H HN 0.417 nan 8.280 nan 0.000 0.604 190 H N 0.000 119.059 119.070 -0.019 0.000 2.539 190 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 190 H CA 0.000 56.011 56.048 -0.062 0.000 1.023 190 H CB 0.000 29.740 29.762 -0.037 0.000 1.292 190 H HN 0.000 nan 8.280 nan 0.000 0.496