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 2glr_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTIVYFPV RGRCEAMRML LADQGQSWKE EVVTIDTWMQ GLLKPTCLYG DATA SEQUENCE QLPKFEDGDL TLYQSNAILR HLGRSLGLYG KNQREAAQMD MVNDGVEDLR DATA SEQUENCE GKYVTLIYTN YENGKNDYVK ALPGHLKPFE TLLSQNQGGK AFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHQVLAPGCL DNFPLLSAYV ARLSARPKIK AFLSSPEHVN DATA SEQUENCE RPINGNGKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.093 177.300 -0.346 0.000 1.155 1 P CA 0.000 62.689 63.100 -0.685 0.000 0.800 1 P CB 0.000 31.389 31.700 -0.518 0.000 0.726 2 P HA 0.113 nan 4.420 nan 0.000 0.269 2 P C -1.213 175.873 177.300 -0.355 0.000 1.217 2 P CA 0.231 63.165 63.100 -0.276 0.000 0.783 2 P CB 0.394 32.013 31.700 -0.134 0.000 0.898 3 Y N -0.455 119.817 120.300 -0.047 0.000 2.341 3 Y HA 0.414 4.965 4.550 0.001 0.000 0.337 3 Y C 0.717 176.549 175.900 -0.114 0.000 1.014 3 Y CA -0.248 57.763 58.100 -0.148 0.000 1.111 3 Y CB 1.678 40.192 38.460 0.091 0.000 1.194 3 Y HN 0.190 nan 8.280 nan 0.000 0.462 4 T N 4.963 119.418 114.554 -0.164 0.000 2.881 4 T HA 0.623 4.973 4.350 0.001 0.000 0.290 4 T C -0.600 174.065 174.700 -0.058 0.000 1.000 4 T CA -0.583 61.494 62.100 -0.038 0.000 0.978 4 T CB 1.063 69.887 68.868 -0.073 0.000 0.997 4 T HN 0.360 nan 8.240 nan 0.000 0.443 5 I N 2.527 123.186 120.570 0.147 0.000 2.404 5 I HA 0.513 4.684 4.170 0.001 0.000 0.293 5 I C -0.661 175.537 176.117 0.135 0.000 0.992 5 I CA -1.098 60.313 61.300 0.186 0.000 1.149 5 I CB 1.942 40.065 38.000 0.205 0.000 1.315 5 I HN 0.271 nan 8.210 nan 0.000 0.446 6 V N 7.152 127.124 119.914 0.096 0.000 2.350 6 V HA 0.454 4.575 4.120 0.001 0.000 0.285 6 V C -1.021 175.135 176.094 0.103 0.000 1.014 6 V CA -0.590 61.751 62.300 0.068 0.000 0.831 6 V CB 1.094 32.934 31.823 0.029 0.000 1.000 6 V HN 0.517 nan 8.190 nan 0.000 0.433 7 Y N 4.128 124.352 120.300 -0.127 0.000 2.670 7 Y HA 0.643 5.193 4.550 0.001 0.000 0.334 7 Y C -0.629 175.124 175.900 -0.245 0.000 1.185 7 Y CA -2.062 55.912 58.100 -0.211 0.000 1.053 7 Y CB 1.578 40.020 38.460 -0.030 0.000 1.298 7 Y HN 0.480 nan 8.280 nan 0.000 0.459 8 F N 4.287 123.899 119.950 -0.563 0.000 2.539 8 F HA 0.251 4.779 4.527 0.001 0.000 0.340 8 F C -1.504 174.107 175.800 -0.315 0.000 1.185 8 F CA -1.458 56.239 58.000 -0.506 0.000 1.333 8 F CB 0.118 38.691 39.000 -0.712 0.000 1.152 8 F HN 0.211 nan 8.300 nan 0.000 0.602 9 P HA 0.103 nan 4.420 nan 0.000 0.225 9 P C -0.870 176.460 177.300 0.051 0.000 1.768 9 P CA 0.337 63.474 63.100 0.062 0.000 0.943 9 P CB -0.300 31.435 31.700 0.059 0.000 1.936 10 V N -2.128 117.821 119.914 0.058 0.000 3.141 10 V HA 0.497 4.617 4.120 0.001 0.000 0.312 10 V C 1.403 177.640 176.094 0.238 0.000 1.157 10 V CA -1.183 61.171 62.300 0.090 0.000 1.041 10 V CB 2.278 34.128 31.823 0.044 0.000 1.071 10 V HN -0.112 nan 8.190 nan 0.000 0.441 11 R N 0.897 121.522 120.500 0.208 0.000 2.052 11 R HA 0.271 4.612 4.340 0.001 0.000 0.226 11 R C 1.767 178.262 176.300 0.326 0.000 1.145 11 R CA 1.370 57.616 56.100 0.242 0.000 0.952 11 R CB -0.860 29.530 30.300 0.149 0.000 0.847 11 R HN 1.341 nan 8.270 nan 0.000 0.431 12 G N 1.293 110.275 108.800 0.304 0.000 2.684 12 G HA2 -0.417 3.543 3.960 0.001 0.000 0.342 12 G HA3 -0.417 3.543 3.960 0.001 0.000 0.342 12 G C 0.527 175.552 174.900 0.208 0.000 1.316 12 G CA 1.000 46.304 45.100 0.340 0.000 0.994 12 G HN 0.407 nan 8.290 nan 0.000 0.541 13 R N -0.664 119.925 120.500 0.149 0.000 2.319 13 R HA 0.243 4.584 4.340 0.001 0.000 0.204 13 R C 1.657 177.799 176.300 -0.262 0.000 0.954 13 R CA 0.647 56.708 56.100 -0.065 0.000 1.066 13 R CB -0.297 29.968 30.300 -0.059 0.000 0.991 13 R HN 0.387 nan 8.270 nan 0.000 0.486 14 C N -1.004 118.114 119.300 -0.303 0.000 3.228 14 C HA 0.150 4.611 4.460 0.001 0.000 0.290 14 C C 1.930 176.844 174.990 -0.128 0.000 1.301 14 C CA -0.369 58.465 59.018 -0.307 0.000 1.703 14 C CB 0.334 27.828 27.740 -0.411 0.000 2.141 14 C HN 0.407 nan 8.230 nan 0.000 0.656 15 E N 2.097 122.303 120.200 0.010 0.000 2.150 15 E HA -0.035 4.315 4.350 0.001 0.000 0.193 15 E C 2.155 178.735 176.600 -0.032 0.000 0.985 15 E CA 1.338 57.800 56.400 0.104 0.000 0.814 15 E CB -0.112 29.728 29.700 0.234 0.000 0.752 15 E HN 0.581 nan 8.360 nan 0.000 0.466 16 A N 0.859 123.632 122.820 -0.079 0.000 1.898 16 A HA -0.186 4.135 4.320 0.001 0.000 0.216 16 A C 2.251 179.666 177.584 -0.281 0.000 1.181 16 A CA 1.970 53.939 52.037 -0.112 0.000 0.620 16 A CB -0.711 18.248 19.000 -0.067 0.000 0.819 16 A HN 0.483 nan 8.150 nan 0.000 0.442 17 M N -1.501 117.885 119.600 -0.357 0.000 2.229 17 M HA -0.030 4.450 4.480 0.001 0.000 0.264 17 M C 1.998 177.865 176.300 -0.722 0.000 1.063 17 M CA 1.755 56.735 55.300 -0.533 0.000 1.114 17 M CB -0.388 31.883 32.600 -0.549 0.000 1.387 17 M HN 0.209 nan 8.290 nan 0.000 0.420 18 R N 0.729 120.817 120.500 -0.687 0.000 2.066 18 R HA 0.063 4.403 4.340 0.001 0.000 0.232 18 R C 2.306 177.934 176.300 -1.121 0.000 1.131 18 R CA 2.025 57.535 56.100 -0.985 0.000 0.955 18 R CB -0.400 29.627 30.300 -0.456 0.000 0.851 18 R HN 0.463 nan 8.270 nan 0.000 0.432 19 M N 0.417 119.458 119.600 -0.931 0.000 2.117 19 M HA -0.178 4.302 4.480 0.001 0.000 0.262 19 M C 2.386 178.278 176.300 -0.680 0.000 1.065 19 M CA 1.476 56.322 55.300 -0.757 0.000 1.114 19 M CB -0.359 32.078 32.600 -0.272 0.000 1.361 19 M HN 0.228 nan 8.290 nan 0.000 0.408 20 L N 0.667 121.317 121.223 -0.955 0.000 2.012 20 L HA -0.248 4.093 4.340 0.001 0.000 0.210 20 L C 2.263 178.666 176.870 -0.777 0.000 1.073 20 L CA 1.504 55.534 54.840 -1.349 0.000 0.748 20 L CB -0.188 41.171 42.059 -1.166 0.000 0.891 20 L HN 0.268 nan 8.230 nan 0.000 0.431 21 L N -0.529 120.260 121.223 -0.722 0.000 2.027 21 L HA -0.186 4.155 4.340 0.001 0.000 0.206 21 L C 2.846 179.598 176.870 -0.198 0.000 1.074 21 L CA 1.174 55.706 54.840 -0.514 0.000 0.745 21 L CB -0.819 40.776 42.059 -0.774 0.000 0.898 21 L HN 0.352 nan 8.230 nan 0.000 0.433 22 A N -0.213 122.504 122.820 -0.172 0.000 1.883 22 A HA -0.304 4.016 4.320 0.001 0.000 0.217 22 A C 1.989 179.577 177.584 0.005 0.000 1.186 22 A CA 2.307 54.391 52.037 0.078 0.000 0.624 22 A CB -0.687 18.324 19.000 0.018 0.000 0.822 22 A HN 0.411 nan 8.150 nan 0.000 0.444 23 D N -1.112 119.236 120.400 -0.086 0.000 2.219 23 D HA -0.070 4.570 4.640 0.001 0.000 0.205 23 D C 1.588 177.884 176.300 -0.007 0.000 0.970 23 D CA 0.760 54.759 54.000 -0.001 0.000 0.851 23 D CB -0.001 40.856 40.800 0.096 0.000 0.943 23 D HN 0.307 nan 8.370 nan 0.000 0.488 24 Q N -0.602 119.156 119.800 -0.070 0.000 2.280 24 Q HA 0.242 4.583 4.340 0.001 0.000 0.202 24 Q C 1.092 177.099 176.000 0.012 0.000 0.903 24 Q CA 0.494 56.275 55.803 -0.037 0.000 0.948 24 Q CB 0.530 29.212 28.738 -0.093 0.000 1.058 24 Q HN 0.329 nan 8.270 nan 0.000 0.493 25 G N 1.338 110.161 108.800 0.039 0.000 2.176 25 G HA2 -0.229 3.731 3.960 0.001 0.000 0.252 25 G HA3 -0.229 3.731 3.960 0.001 0.000 0.252 25 G C 0.038 175.003 174.900 0.109 0.000 1.024 25 G CA 0.095 45.238 45.100 0.071 0.000 0.755 25 G HN 0.207 nan 8.290 nan 0.000 0.507 26 Q N 0.100 119.990 119.800 0.150 0.000 2.205 26 Q HA 0.682 5.022 4.340 0.001 0.000 0.249 26 Q C 0.488 176.700 176.000 0.353 0.000 0.948 26 Q CA 0.156 56.107 55.803 0.246 0.000 0.895 26 Q CB 1.806 30.686 28.738 0.237 0.000 1.249 26 Q HN 0.722 nan 8.270 nan 0.000 0.458 27 S N -0.085 115.817 115.700 0.337 0.000 2.621 27 S HA 0.849 5.319 4.470 0.001 0.000 0.302 27 S C -0.890 173.978 174.600 0.447 0.000 1.093 27 S CA -0.814 57.520 58.200 0.223 0.000 1.017 27 S CB 1.204 64.431 63.200 0.045 0.000 1.077 27 S HN 0.678 nan 8.310 nan 0.000 0.517 28 W N -0.107 121.266 121.300 0.122 0.000 3.025 28 W HA 0.749 5.409 4.660 0.001 0.000 0.343 28 W C -1.459 175.112 176.519 0.087 0.000 1.246 28 W CA -1.008 56.423 57.345 0.143 0.000 1.178 28 W CB 1.040 30.590 29.460 0.149 0.000 1.463 28 W HN 0.780 nan 8.180 nan 0.000 0.578 29 K N 1.137 121.686 120.400 0.249 0.000 2.207 29 K HA 0.314 4.635 4.320 0.001 0.000 0.255 29 K C -0.780 175.966 176.600 0.244 0.000 0.941 29 K CA -0.498 55.855 56.287 0.110 0.000 0.825 29 K CB 1.517 34.056 32.500 0.065 0.000 1.119 29 K HN 0.484 nan 8.250 nan 0.000 0.430 30 E N 2.900 123.198 120.200 0.162 0.000 2.109 30 E HA 0.138 4.488 4.350 0.001 0.000 0.278 30 E C -1.124 175.550 176.600 0.123 0.000 0.954 30 E CA -0.261 56.261 56.400 0.205 0.000 0.779 30 E CB 1.635 31.452 29.700 0.195 0.000 1.093 30 E HN 0.525 nan 8.360 nan 0.000 0.401 31 E N 2.126 122.393 120.200 0.112 0.000 2.081 31 E HA 0.267 4.617 4.350 0.001 0.000 0.276 31 E C -0.764 175.876 176.600 0.067 0.000 0.950 31 E CA -0.518 55.924 56.400 0.070 0.000 0.776 31 E CB 1.494 31.224 29.700 0.050 0.000 1.094 31 E HN 0.128 nan 8.360 nan 0.000 0.402 32 V N 4.503 124.452 119.914 0.058 0.000 2.432 32 V HA 0.184 4.305 4.120 0.001 0.000 0.275 32 V C 0.014 176.118 176.094 0.016 0.000 1.043 32 V CA -0.606 61.721 62.300 0.046 0.000 0.925 32 V CB 1.536 33.396 31.823 0.061 0.000 0.985 32 V HN 0.385 nan 8.190 nan 0.000 0.466 33 V N 4.812 124.697 119.914 -0.047 0.000 2.370 33 V HA 0.387 4.507 4.120 0.001 0.000 0.283 33 V C 0.566 176.696 176.094 0.060 0.000 1.023 33 V CA -0.497 61.780 62.300 -0.039 0.000 0.857 33 V CB 1.892 33.582 31.823 -0.221 0.000 0.985 33 V HN 1.041 nan 8.190 nan 0.000 0.443 34 T N 2.150 116.785 114.554 0.135 0.000 2.882 34 T HA 0.477 4.827 4.350 0.001 0.000 0.287 34 T C 1.290 176.163 174.700 0.289 0.000 1.014 34 T CA -0.468 61.740 62.100 0.180 0.000 1.049 34 T CB 1.094 70.034 68.868 0.121 0.000 1.001 34 T HN 0.331 nan 8.240 nan 0.000 0.525 35 I N 1.234 121.948 120.570 0.241 0.000 2.286 35 I HA -0.181 3.989 4.170 0.001 0.000 0.248 35 I C 2.456 178.714 176.117 0.235 0.000 1.115 35 I CA 1.623 63.058 61.300 0.225 0.000 1.392 35 I CB -0.392 37.631 38.000 0.039 0.000 1.065 35 I HN 0.817 nan 8.210 nan 0.000 0.418 36 D N -0.128 120.366 120.400 0.157 0.000 2.144 36 D HA -0.168 4.472 4.640 0.001 0.000 0.199 36 D C 1.880 178.266 176.300 0.143 0.000 0.984 36 D CA 1.684 55.759 54.000 0.125 0.000 0.834 36 D CB -0.653 40.195 40.800 0.080 0.000 0.955 36 D HN 0.288 nan 8.370 nan 0.000 0.465 37 T N 0.149 114.807 114.554 0.172 0.000 2.777 37 T HA -0.146 4.204 4.350 0.001 0.000 0.266 37 T C 1.458 176.294 174.700 0.227 0.000 1.040 37 T CA 0.687 62.884 62.100 0.163 0.000 1.141 37 T CB -0.484 68.478 68.868 0.157 0.000 0.868 37 T HN 0.370 nan 8.240 nan 0.000 0.444 38 W N 1.529 122.902 121.300 0.121 0.000 2.358 38 W HA -0.091 4.569 4.660 0.001 0.000 0.303 38 W C 1.858 178.440 176.519 0.105 0.000 1.208 38 W CA 0.982 58.419 57.345 0.153 0.000 1.274 38 W CB -0.284 29.383 29.460 0.345 0.000 1.138 38 W HN 0.268 nan 8.180 nan 0.000 0.515 39 M N 0.506 120.225 119.600 0.198 0.000 2.460 39 M HA -0.221 4.260 4.480 0.001 0.000 0.263 39 M C 2.012 178.296 176.300 -0.025 0.000 1.071 39 M CA 1.386 56.718 55.300 0.054 0.000 1.096 39 M CB -0.443 32.214 32.600 0.095 0.000 1.408 39 M HN 0.064 nan 8.290 nan 0.000 0.463 40 Q N -0.037 119.754 119.800 -0.015 0.000 2.226 40 Q HA -0.090 4.250 4.340 0.001 0.000 0.204 40 Q C 1.370 177.310 176.000 -0.100 0.000 0.975 40 Q CA 1.094 56.874 55.803 -0.038 0.000 0.866 40 Q CB -0.078 28.652 28.738 -0.013 0.000 0.915 40 Q HN 0.756 nan 8.270 nan 0.000 0.440 41 G N -0.361 108.320 108.800 -0.199 0.000 2.136 41 G HA2 -0.250 3.710 3.960 0.001 0.000 0.242 41 G HA3 -0.250 3.710 3.960 0.001 0.000 0.242 41 G C 0.415 175.174 174.900 -0.235 0.000 0.989 41 G CA 0.307 45.241 45.100 -0.277 0.000 0.682 41 G HN 0.232 nan 8.290 nan 0.000 0.522 42 L N -0.844 120.270 121.223 -0.183 0.000 2.253 42 L HA 0.389 4.729 4.340 0.001 0.000 0.205 42 L C 2.510 179.307 176.870 -0.123 0.000 1.078 42 L CA 1.627 56.395 54.840 -0.120 0.000 0.805 42 L CB -0.288 41.735 42.059 -0.060 0.000 0.963 42 L HN 0.314 nan 8.230 nan 0.000 0.459 43 L N -0.596 120.537 121.223 -0.150 0.000 2.209 43 L HA -0.028 4.312 4.340 0.001 0.000 0.207 43 L C 2.407 179.183 176.870 -0.157 0.000 1.094 43 L CA 1.428 56.233 54.840 -0.058 0.000 0.790 43 L CB -0.547 41.587 42.059 0.126 0.000 0.932 43 L HN 0.153 nan 8.230 nan 0.000 0.447 44 K N 0.006 120.060 120.400 -0.576 0.000 2.044 44 K HA -0.152 4.168 4.320 0.001 0.000 0.210 44 K C -0.610 175.890 176.600 -0.167 0.000 1.049 44 K CA 1.935 57.888 56.287 -0.558 0.000 0.927 44 K CB -1.036 30.930 32.500 -0.890 0.000 0.713 44 K HN 0.290 nan 8.250 nan 0.000 0.443 45 P HA -0.110 nan 4.420 nan 0.000 0.222 45 P C 0.815 178.080 177.300 -0.059 0.000 1.147 45 P CA 1.519 64.566 63.100 -0.089 0.000 0.790 45 P CB -0.061 31.587 31.700 -0.086 0.000 0.780 46 T N -5.272 109.264 114.554 -0.031 0.000 3.081 46 T HA 0.041 4.392 4.350 0.001 0.000 0.255 46 T C 0.697 175.406 174.700 0.015 0.000 1.113 46 T CA -0.025 62.077 62.100 0.004 0.000 1.082 46 T CB -1.176 67.716 68.868 0.041 0.000 0.939 46 T HN -0.048 nan 8.240 nan 0.000 0.506 47 C N 2.255 121.556 119.300 0.001 0.000 2.514 47 C HA 0.466 4.927 4.460 0.001 0.000 0.392 47 C C 1.932 176.635 174.990 -0.479 0.000 1.294 47 C CA -1.006 57.923 59.018 -0.148 0.000 1.957 47 C CB 0.028 27.852 27.740 0.139 0.000 2.541 47 C HN 0.564 nan 8.230 nan 0.000 0.569 48 L N 3.243 123.814 121.223 -1.086 0.000 2.013 48 L HA -0.152 4.188 4.340 0.001 0.000 0.212 48 L C 1.224 177.702 176.870 -0.653 0.000 1.073 48 L CA 2.267 56.601 54.840 -0.843 0.000 0.753 48 L CB -0.465 40.968 42.059 -1.043 0.000 0.890 48 L HN 0.793 nan 8.230 nan 0.000 0.432 49 Y N -0.303 119.815 120.300 -0.303 0.000 2.658 49 Y HA 0.466 5.016 4.550 0.001 0.000 0.276 49 Y C 1.580 177.469 175.900 -0.019 0.000 1.167 49 Y CA -0.241 57.798 58.100 -0.102 0.000 1.230 49 Y CB -0.175 38.259 38.460 -0.044 0.000 1.144 49 Y HN 0.221 nan 8.280 nan 0.000 0.529 50 G N 0.511 109.357 108.800 0.075 0.000 2.203 50 G HA2 -0.270 3.690 3.960 0.001 0.000 0.263 50 G HA3 -0.270 3.690 3.960 0.001 0.000 0.263 50 G C 0.036 175.170 174.900 0.391 0.000 1.012 50 G CA 0.338 45.545 45.100 0.178 0.000 0.749 50 G HN 0.434 nan 8.290 nan 0.000 0.512 51 Q N -1.576 118.440 119.800 0.359 0.000 2.495 51 Q HA 0.760 5.101 4.340 0.001 0.000 0.287 51 Q C -0.270 175.915 176.000 0.307 0.000 1.078 51 Q CA -0.978 55.040 55.803 0.358 0.000 0.793 51 Q CB 1.973 30.870 28.738 0.264 0.000 1.459 51 Q HN 0.229 nan 8.270 nan 0.000 0.422 52 L N 1.624 122.942 121.223 0.157 0.000 2.313 52 L HA 0.619 4.959 4.340 0.001 0.000 0.268 52 L C -2.125 174.912 176.870 0.278 0.000 1.010 52 L CA -2.049 52.883 54.840 0.154 0.000 0.814 52 L CB 1.479 43.420 42.059 -0.197 0.000 1.304 52 L HN 0.441 nan 8.230 nan 0.000 0.441 53 P HA 0.121 nan 4.420 nan 0.000 0.272 53 P C -1.484 175.872 177.300 0.093 0.000 1.223 53 P CA -0.374 62.761 63.100 0.059 0.000 0.784 53 P CB 1.276 32.830 31.700 -0.243 0.000 0.923 54 K N 1.932 122.351 120.400 0.032 0.000 2.324 54 K HA 0.502 4.823 4.320 0.001 0.000 0.253 54 K C -1.885 174.691 176.600 -0.040 0.000 0.932 54 K CA -0.723 55.472 56.287 -0.153 0.000 0.799 54 K CB 1.159 33.589 32.500 -0.117 0.000 1.154 54 K HN 0.352 nan 8.250 nan 0.000 0.425 55 F N 2.363 122.153 119.950 -0.265 0.000 2.540 55 F HA 0.405 4.932 4.527 0.001 0.000 0.317 55 F C -1.197 174.528 175.800 -0.124 0.000 1.104 55 F CA -0.503 57.408 58.000 -0.149 0.000 0.913 55 F CB 2.002 40.921 39.000 -0.135 0.000 1.170 55 F HN 0.563 nan 8.300 nan 0.000 0.450 56 E N 3.412 123.162 120.200 -0.749 0.000 2.210 56 E HA 0.226 4.577 4.350 0.001 0.000 0.266 56 E C -1.780 174.410 176.600 -0.682 0.000 0.883 56 E CA -0.796 55.298 56.400 -0.511 0.000 0.761 56 E CB 1.901 31.425 29.700 -0.293 0.000 1.156 56 E HN 0.394 nan 8.360 nan 0.000 0.412 57 D N 2.795 123.000 120.400 -0.325 0.000 2.420 57 D HA 0.311 4.951 4.640 0.001 0.000 0.255 57 D C 0.671 176.900 176.300 -0.118 0.000 1.185 57 D CA 0.360 54.282 54.000 -0.130 0.000 0.904 57 D CB 0.661 41.624 40.800 0.272 0.000 1.102 57 D HN 0.661 nan 8.370 nan 0.000 0.534 58 G N 4.737 113.430 108.800 -0.179 0.000 2.602 58 G HA2 -0.336 3.624 3.960 0.001 0.000 0.310 58 G HA3 -0.336 3.624 3.960 0.001 0.000 0.310 58 G C 0.663 175.505 174.900 -0.098 0.000 1.183 58 G CA 0.634 45.656 45.100 -0.130 0.000 0.979 58 G HN 0.605 nan 8.290 nan 0.000 0.545 59 D N 0.570 120.930 120.400 -0.068 0.000 2.340 59 D HA 0.295 4.935 4.640 0.001 0.000 0.217 59 D C 0.905 177.173 176.300 -0.052 0.000 1.081 59 D CA 0.068 54.035 54.000 -0.055 0.000 0.842 59 D CB 0.341 41.118 40.800 -0.039 0.000 0.934 59 D HN 0.473 nan 8.370 nan 0.000 0.511 60 L N 1.488 122.675 121.223 -0.059 0.000 2.275 60 L HA 0.385 4.725 4.340 0.001 0.000 0.288 60 L C -0.682 176.137 176.870 -0.085 0.000 1.046 60 L CA 0.075 54.876 54.840 -0.064 0.000 0.805 60 L CB 1.729 43.743 42.059 -0.075 0.000 1.193 60 L HN -0.254 nan 8.230 nan 0.000 0.426 61 T N 6.385 120.891 114.554 -0.080 0.000 2.795 61 T HA 0.634 4.985 4.350 0.001 0.000 0.282 61 T C -0.300 174.321 174.700 -0.132 0.000 0.980 61 T CA -0.285 61.740 62.100 -0.124 0.000 1.012 61 T CB 0.812 69.620 68.868 -0.100 0.000 0.936 61 T HN 0.460 nan 8.240 nan 0.000 0.457 62 L N 2.513 123.628 121.223 -0.180 0.000 2.333 62 L HA 0.688 5.028 4.340 0.001 0.000 0.263 62 L C -1.267 175.380 176.870 -0.371 0.000 1.014 62 L CA -1.112 53.653 54.840 -0.125 0.000 0.820 62 L CB 1.855 43.919 42.059 0.008 0.000 1.352 62 L HN 0.618 nan 8.230 nan 0.000 0.421 63 Y N -0.468 119.898 120.300 0.109 0.000 2.634 63 Y HA 0.508 5.059 4.550 0.001 0.000 0.340 63 Y C -0.774 175.205 175.900 0.131 0.000 1.058 63 Y CA -0.787 57.398 58.100 0.142 0.000 1.081 63 Y CB 1.580 40.163 38.460 0.206 0.000 1.295 63 Y HN 0.418 nan 8.280 nan 0.000 0.487 64 Q N 0.117 120.084 119.800 0.279 0.000 2.698 64 Q HA -0.135 4.206 4.340 0.001 0.000 0.196 64 Q C 0.849 176.865 176.000 0.026 0.000 1.408 64 Q CA 0.620 56.501 55.803 0.130 0.000 0.519 64 Q CB -0.919 27.887 28.738 0.115 0.000 0.672 64 Q HN 1.001 nan 8.270 nan 0.000 0.319 65 S N 1.162 116.851 115.700 -0.018 0.000 2.383 65 S HA -0.153 4.317 4.470 0.001 0.000 0.229 65 S C 1.103 175.645 174.600 -0.096 0.000 1.030 65 S CA 1.438 59.581 58.200 -0.094 0.000 1.002 65 S CB 0.081 63.222 63.200 -0.099 0.000 0.829 65 S HN 0.627 nan 8.310 nan 0.000 0.467 66 N N 1.998 120.671 118.700 -0.046 0.000 2.409 66 N HA 0.175 4.916 4.740 0.001 0.000 0.179 66 N C 1.918 177.387 175.510 -0.069 0.000 1.032 66 N CA 1.029 54.057 53.050 -0.037 0.000 0.898 66 N CB -0.483 38.011 38.487 0.011 0.000 0.971 66 N HN 0.627 nan 8.380 nan 0.000 0.441 67 A N 1.532 124.325 122.820 -0.045 0.000 1.898 67 A HA -0.024 4.296 4.320 0.001 0.000 0.216 67 A C 2.270 179.807 177.584 -0.079 0.000 1.181 67 A CA 0.707 52.723 52.037 -0.035 0.000 0.620 67 A CB -0.533 18.481 19.000 0.023 0.000 0.819 67 A HN 0.125 nan 8.150 nan 0.000 0.442 68 I N -0.368 120.122 120.570 -0.133 0.000 2.163 68 I HA -0.279 3.891 4.170 0.001 0.000 0.243 68 I C 2.423 178.336 176.117 -0.340 0.000 1.085 68 I CA 1.230 62.364 61.300 -0.277 0.000 1.347 68 I CB -0.344 37.410 38.000 -0.411 0.000 1.044 68 I HN 0.283 nan 8.210 nan 0.000 0.408 69 L N 0.034 121.078 121.223 -0.299 0.000 2.046 69 L HA -0.197 4.144 4.340 0.001 0.000 0.208 69 L C 2.775 179.392 176.870 -0.421 0.000 1.077 69 L CA 1.407 56.074 54.840 -0.289 0.000 0.747 69 L CB -0.461 41.533 42.059 -0.110 0.000 0.896 69 L HN 0.151 nan 8.230 nan 0.000 0.432 70 R N -1.435 118.767 120.500 -0.497 0.000 2.092 70 R HA -0.192 4.149 4.340 0.001 0.000 0.231 70 R C 2.295 178.435 176.300 -0.265 0.000 1.119 70 R CA 1.245 56.931 56.100 -0.690 0.000 0.970 70 R CB -0.381 29.688 30.300 -0.387 0.000 0.864 70 R HN 0.363 nan 8.270 nan 0.000 0.440 71 H N 1.032 119.970 119.070 -0.221 0.000 2.293 71 H HA -0.059 4.498 4.556 0.001 0.000 0.300 71 H C 1.872 177.129 175.328 -0.118 0.000 1.082 71 H CA 1.748 57.725 56.048 -0.118 0.000 1.308 71 H CB -0.302 29.408 29.762 -0.087 0.000 1.375 71 H HN 0.036 nan 8.280 nan 0.000 0.495 72 L N -0.490 120.500 121.223 -0.388 0.000 2.079 72 L HA -0.112 4.228 4.340 0.001 0.000 0.210 72 L C 2.833 179.541 176.870 -0.270 0.000 1.081 72 L CA 1.162 55.763 54.840 -0.398 0.000 0.752 72 L CB -0.904 40.895 42.059 -0.433 0.000 0.896 72 L HN 0.518 nan 8.230 nan 0.000 0.433 73 G N -0.300 108.362 108.800 -0.231 0.000 2.446 73 G HA2 -0.308 3.653 3.960 0.001 0.000 0.217 73 G HA3 -0.308 3.653 3.960 0.001 0.000 0.217 73 G C 1.765 176.699 174.900 0.058 0.000 1.168 73 G CA 0.869 45.919 45.100 -0.083 0.000 0.771 73 G HN 0.252 nan 8.290 nan 0.000 0.551 74 R N 0.553 121.092 120.500 0.066 0.000 2.062 74 R HA -0.050 4.291 4.340 0.001 0.000 0.229 74 R C 2.992 179.270 176.300 -0.037 0.000 1.128 74 R CA 1.695 57.835 56.100 0.068 0.000 0.960 74 R CB -0.163 30.153 30.300 0.026 0.000 0.855 74 R HN 0.474 nan 8.270 nan 0.000 0.432 75 S N -0.134 115.474 115.700 -0.153 0.000 2.453 75 S HA -0.018 4.452 4.470 0.001 0.000 0.231 75 S C 1.599 176.165 174.600 -0.057 0.000 1.005 75 S CA 0.617 58.746 58.200 -0.118 0.000 0.949 75 S CB 0.035 63.115 63.200 -0.201 0.000 0.774 75 S HN 0.306 nan 8.310 nan 0.000 0.510 76 L N 1.030 122.215 121.223 -0.063 0.000 2.667 76 L HA 0.394 4.734 4.340 0.001 0.000 0.232 76 L C 1.340 178.207 176.870 -0.006 0.000 1.138 76 L CA 0.143 54.963 54.840 -0.032 0.000 0.921 76 L CB -0.240 41.780 42.059 -0.066 0.000 1.180 76 L HN 0.520 nan 8.230 nan 0.000 0.487 77 G N 1.133 109.942 108.800 0.016 0.000 2.225 77 G HA2 -0.244 3.717 3.960 0.001 0.000 0.264 77 G HA3 -0.244 3.717 3.960 0.001 0.000 0.264 77 G C -0.075 174.859 174.900 0.055 0.000 1.060 77 G CA -0.213 44.910 45.100 0.039 0.000 0.833 77 G HN 0.146 nan 8.290 nan 0.000 0.498 78 L N -0.300 120.977 121.223 0.090 0.000 3.141 78 L HA 0.479 4.819 4.340 0.001 0.000 0.263 78 L C 0.184 177.184 176.870 0.217 0.000 1.312 78 L CA -0.953 53.949 54.840 0.102 0.000 1.012 78 L CB -0.365 41.748 42.059 0.091 0.000 1.408 78 L HN 0.338 nan 8.230 nan 0.000 0.559 79 Y N -0.049 120.317 120.300 0.109 0.000 2.685 79 Y HA 0.562 5.113 4.550 0.001 0.000 0.257 79 Y C 0.976 176.933 175.900 0.095 0.000 1.053 79 Y CA -0.486 57.717 58.100 0.172 0.000 1.106 79 Y CB 0.578 39.107 38.460 0.114 0.000 1.193 79 Y HN 0.314 nan 8.280 nan 0.000 0.602 80 G N 1.066 109.994 108.800 0.214 0.000 2.795 80 G HA2 -0.257 3.704 3.960 0.001 0.000 0.664 80 G HA3 -0.257 3.704 3.960 0.001 0.000 0.664 80 G C 0.456 175.413 174.900 0.095 0.000 1.381 80 G CA -0.173 45.009 45.100 0.136 0.000 0.853 80 G HN 0.293 nan 8.290 nan 0.000 0.545 81 K N 0.433 120.873 120.400 0.066 0.000 2.356 81 K HA 0.132 4.453 4.320 0.001 0.000 0.195 81 K C 0.890 177.511 176.600 0.035 0.000 1.037 81 K CA 1.198 57.511 56.287 0.043 0.000 1.014 81 K CB 0.093 32.614 32.500 0.036 0.000 0.815 81 K HN 0.798 nan 8.250 nan 0.000 0.507 82 N N -2.199 116.526 118.700 0.041 0.000 3.179 82 N HA 0.006 4.746 4.740 0.001 0.000 0.250 82 N C -0.046 175.482 175.510 0.030 0.000 1.507 82 N CA -0.764 52.301 53.050 0.025 0.000 0.883 82 N CB 0.502 39.003 38.487 0.023 0.000 1.435 82 N HN -0.313 nan 8.380 nan 0.000 0.532 83 Q N -0.590 119.219 119.800 0.015 0.000 2.124 83 Q HA -0.057 4.283 4.340 0.001 0.000 0.202 83 Q C 1.639 177.660 176.000 0.036 0.000 0.977 83 Q CA 1.323 57.134 55.803 0.013 0.000 0.850 83 Q CB -0.031 28.709 28.738 0.002 0.000 0.901 83 Q HN 0.544 nan 8.270 nan 0.000 0.429 84 R N 0.823 121.345 120.500 0.035 0.000 2.066 84 R HA -0.151 4.189 4.340 0.001 0.000 0.232 84 R C 1.872 178.206 176.300 0.057 0.000 1.131 84 R CA 1.471 57.595 56.100 0.039 0.000 0.955 84 R CB 0.094 30.412 30.300 0.030 0.000 0.851 84 R HN 0.264 nan 8.270 nan 0.000 0.432 85 E N -0.099 120.140 120.200 0.065 0.000 2.058 85 E HA -0.211 4.140 4.350 0.001 0.000 0.194 85 E C 1.978 178.661 176.600 0.138 0.000 0.997 85 E CA 1.213 57.664 56.400 0.085 0.000 0.801 85 E CB -0.160 29.591 29.700 0.085 0.000 0.746 85 E HN 0.458 nan 8.360 nan 0.000 0.450 86 A N 1.588 124.514 122.820 0.177 0.000 1.908 86 A HA -0.182 4.139 4.320 0.001 0.000 0.218 86 A C 2.405 180.160 177.584 0.285 0.000 1.181 86 A CA 1.923 54.148 52.037 0.313 0.000 0.627 86 A CB -0.667 18.408 19.000 0.124 0.000 0.818 86 A HN 0.307 nan 8.150 nan 0.000 0.445 87 A N -0.912 122.002 122.820 0.156 0.000 1.898 87 A HA -0.194 4.126 4.320 0.001 0.000 0.216 87 A C 2.123 179.773 177.584 0.111 0.000 1.181 87 A CA 1.619 53.731 52.037 0.125 0.000 0.620 87 A CB -0.545 18.499 19.000 0.074 0.000 0.819 87 A HN 0.661 nan 8.150 nan 0.000 0.442 88 Q N -1.033 118.819 119.800 0.087 0.000 2.084 88 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 88 Q C 2.174 178.198 176.000 0.040 0.000 0.978 88 Q CA 1.648 57.483 55.803 0.052 0.000 0.844 88 Q CB -0.265 28.495 28.738 0.037 0.000 0.898 88 Q HN 0.715 nan 8.270 nan 0.000 0.426 89 M N 0.401 120.033 119.600 0.053 0.000 2.159 89 M HA -0.178 4.302 4.480 0.001 0.000 0.263 89 M C 1.292 177.589 176.300 -0.005 0.000 1.063 89 M CA 1.134 56.400 55.300 -0.057 0.000 1.110 89 M CB -0.069 32.482 32.600 -0.082 0.000 1.374 89 M HN 0.088 nan 8.290 nan 0.000 0.411 90 D N 0.220 120.729 120.400 0.182 0.000 2.117 90 D HA -0.169 4.472 4.640 0.001 0.000 0.198 90 D C 1.847 178.216 176.300 0.114 0.000 0.982 90 D CA 1.233 55.361 54.000 0.214 0.000 0.828 90 D CB -0.292 40.656 40.800 0.246 0.000 0.967 90 D HN 0.379 nan 8.370 nan 0.000 0.464 91 M N 0.414 120.061 119.600 0.078 0.000 2.108 91 M HA -0.180 4.301 4.480 0.001 0.000 0.261 91 M C 1.911 178.236 176.300 0.041 0.000 1.066 91 M CA 1.311 56.638 55.300 0.046 0.000 1.107 91 M CB 0.021 32.637 32.600 0.026 0.000 1.356 91 M HN -0.159 nan 8.290 nan 0.000 0.406 92 V N 1.225 121.157 119.914 0.030 0.000 2.233 92 V HA -0.312 3.809 4.120 0.001 0.000 0.247 92 V C 2.100 178.241 176.094 0.079 0.000 1.050 92 V CA 2.463 64.803 62.300 0.068 0.000 1.010 92 V CB -1.155 30.665 31.823 -0.004 0.000 0.637 92 V HN 0.619 nan 8.190 nan 0.000 0.444 93 N N -0.059 118.636 118.700 -0.008 0.000 2.223 93 N HA -0.171 4.569 4.740 0.001 0.000 0.185 93 N C 1.400 176.954 175.510 0.073 0.000 1.016 93 N CA 1.356 54.411 53.050 0.007 0.000 0.863 93 N CB -0.150 38.365 38.487 0.047 0.000 0.983 93 N HN 0.448 nan 8.380 nan 0.000 0.429 94 D N -1.048 119.403 120.400 0.085 0.000 2.144 94 D HA -0.013 4.627 4.640 0.001 0.000 0.200 94 D C 1.861 178.210 176.300 0.081 0.000 0.978 94 D CA 1.108 55.154 54.000 0.077 0.000 0.833 94 D CB -0.730 40.109 40.800 0.066 0.000 0.961 94 D HN 0.409 nan 8.370 nan 0.000 0.470 95 G N 0.512 109.376 108.800 0.108 0.000 2.418 95 G HA2 -0.196 3.764 3.960 0.001 0.000 0.217 95 G HA3 -0.196 3.764 3.960 0.001 0.000 0.217 95 G C 1.836 176.905 174.900 0.281 0.000 1.158 95 G CA 0.632 45.825 45.100 0.154 0.000 0.771 95 G HN 0.220 nan 8.290 nan 0.000 0.545 96 V N 0.908 120.964 119.914 0.236 0.000 2.287 96 V HA -0.175 3.946 4.120 0.001 0.000 0.248 96 V C 2.711 178.837 176.094 0.052 0.000 1.053 96 V CA 2.339 64.671 62.300 0.053 0.000 1.027 96 V CB -0.325 31.447 31.823 -0.084 0.000 0.646 96 V HN 0.463 nan 8.190 nan 0.000 0.447 97 E N 0.512 120.748 120.200 0.060 0.000 2.118 97 E HA -0.234 4.117 4.350 0.001 0.000 0.195 97 E C 1.740 178.379 176.600 0.066 0.000 0.992 97 E CA 1.647 58.081 56.400 0.058 0.000 0.804 97 E CB -0.384 29.348 29.700 0.053 0.000 0.741 97 E HN 0.601 nan 8.360 nan 0.000 0.458 98 D N -0.522 119.916 120.400 0.063 0.000 2.117 98 D HA -0.130 4.510 4.640 0.001 0.000 0.198 98 D C 1.813 178.138 176.300 0.041 0.000 0.982 98 D CA 0.832 54.858 54.000 0.044 0.000 0.828 98 D CB -0.271 40.543 40.800 0.024 0.000 0.967 98 D HN 0.220 nan 8.370 nan 0.000 0.464 99 L N 0.718 121.971 121.223 0.049 0.000 2.109 99 L HA 0.007 4.347 4.340 0.001 0.000 0.207 99 L C 2.213 179.195 176.870 0.187 0.000 1.086 99 L CA 1.366 56.236 54.840 0.051 0.000 0.760 99 L CB -0.341 41.732 42.059 0.025 0.000 0.910 99 L HN -0.149 nan 8.230 nan 0.000 0.437 100 R N -0.697 119.896 120.500 0.155 0.000 2.091 100 R HA -0.148 4.193 4.340 0.001 0.000 0.238 100 R C 2.169 178.619 176.300 0.250 0.000 1.136 100 R CA 1.484 57.705 56.100 0.201 0.000 0.959 100 R CB -0.785 29.581 30.300 0.110 0.000 0.856 100 R HN 0.515 nan 8.270 nan 0.000 0.437 101 G N 0.856 109.758 108.800 0.170 0.000 2.440 101 G HA2 -0.284 3.677 3.960 0.001 0.000 0.218 101 G HA3 -0.284 3.677 3.960 0.001 0.000 0.218 101 G C 1.248 176.255 174.900 0.178 0.000 1.154 101 G CA 0.954 46.143 45.100 0.148 0.000 0.767 101 G HN 0.333 nan 8.290 nan 0.000 0.552 102 K N -0.818 119.706 120.400 0.207 0.000 2.057 102 K HA -0.089 4.231 4.320 0.001 0.000 0.207 102 K C 2.194 178.995 176.600 0.334 0.000 1.049 102 K CA 1.239 57.687 56.287 0.269 0.000 0.931 102 K CB -0.360 32.308 32.500 0.279 0.000 0.714 102 K HN 0.431 nan 8.250 nan 0.000 0.440 103 Y N 1.468 121.918 120.300 0.251 0.000 2.165 103 Y HA -0.274 4.276 4.550 0.001 0.000 0.286 103 Y C 1.960 177.864 175.900 0.007 0.000 1.155 103 Y CA 1.217 59.347 58.100 0.049 0.000 1.164 103 Y CB -0.297 38.256 38.460 0.156 0.000 0.978 103 Y HN -0.239 nan 8.280 nan 0.000 0.513 104 V N -0.136 119.885 119.914 0.178 0.000 2.287 104 V HA -0.350 3.770 4.120 0.001 0.000 0.248 104 V C 2.301 178.467 176.094 0.121 0.000 1.053 104 V CA 2.509 64.913 62.300 0.174 0.000 1.027 104 V CB -1.102 30.872 31.823 0.250 0.000 0.646 104 V HN 0.526 nan 8.190 nan 0.000 0.447 105 T N 0.357 114.965 114.554 0.091 0.000 2.720 105 T HA -0.218 4.132 4.350 0.001 0.000 0.268 105 T C 1.865 176.572 174.700 0.012 0.000 1.037 105 T CA 1.934 64.078 62.100 0.073 0.000 1.144 105 T CB -0.375 68.544 68.868 0.084 0.000 0.864 105 T HN 0.308 nan 8.240 nan 0.000 0.444 106 L N 1.197 122.370 121.223 -0.084 0.000 1.970 106 L HA -0.086 4.255 4.340 0.001 0.000 0.212 106 L C 2.162 178.949 176.870 -0.139 0.000 1.071 106 L CA 1.699 56.445 54.840 -0.155 0.000 0.751 106 L CB -0.722 41.086 42.059 -0.419 0.000 0.889 106 L HN 0.162 nan 8.230 nan 0.000 0.432 107 I N -1.088 119.285 120.570 -0.328 0.000 2.163 107 I HA -0.324 3.846 4.170 0.001 0.000 0.243 107 I C 2.403 178.267 176.117 -0.422 0.000 1.085 107 I CA 1.870 62.885 61.300 -0.476 0.000 1.347 107 I CB -1.316 36.189 38.000 -0.824 0.000 1.044 107 I HN 0.333 nan 8.210 nan 0.000 0.408 108 Y N 0.434 120.642 120.300 -0.153 0.000 2.503 108 Y HA -0.046 4.504 4.550 0.001 0.000 0.278 108 Y C 2.424 178.286 175.900 -0.063 0.000 1.111 108 Y CA 1.158 59.193 58.100 -0.110 0.000 1.270 108 Y CB -0.083 38.321 38.460 -0.094 0.000 1.063 108 Y HN 0.279 nan 8.280 nan 0.000 0.548 109 T N -4.630 109.978 114.554 0.090 0.000 2.958 109 T HA 0.199 4.550 4.350 0.001 0.000 0.256 109 T C 0.561 175.287 174.700 0.043 0.000 0.983 109 T CA 0.273 62.411 62.100 0.064 0.000 0.924 109 T CB -0.002 68.903 68.868 0.062 0.000 1.136 109 T HN 0.079 nan 8.240 nan 0.000 0.506 110 N N -0.025 118.698 118.700 0.038 0.000 2.550 110 N HA 0.204 4.945 4.740 0.001 0.000 0.277 110 N C -0.222 175.306 175.510 0.029 0.000 1.595 110 N CA -0.512 52.557 53.050 0.032 0.000 0.888 110 N CB -0.141 38.362 38.487 0.026 0.000 1.424 110 N HN 0.223 nan 8.380 nan 0.000 0.501 111 Y N 1.083 121.321 120.300 -0.103 0.000 2.109 111 Y HA -0.053 4.497 4.550 0.001 0.000 0.285 111 Y C 1.704 177.555 175.900 -0.082 0.000 1.131 111 Y CA 2.055 60.076 58.100 -0.131 0.000 1.121 111 Y CB 0.181 38.539 38.460 -0.171 0.000 0.987 111 Y HN 0.175 nan 8.280 nan 0.000 0.495 112 E N 0.258 120.457 120.200 -0.003 0.000 2.058 112 E HA -0.215 4.136 4.350 0.001 0.000 0.194 112 E C 1.724 178.260 176.600 -0.106 0.000 0.997 112 E CA 2.089 58.443 56.400 -0.076 0.000 0.801 112 E CB -0.377 29.334 29.700 0.019 0.000 0.746 112 E HN 0.618 nan 8.360 nan 0.000 0.450 113 N N -1.350 117.316 118.700 -0.057 0.000 2.422 113 N HA 0.066 4.806 4.740 0.001 0.000 0.181 113 N C 1.286 176.770 175.510 -0.043 0.000 1.080 113 N CA 0.684 53.709 53.050 -0.041 0.000 0.893 113 N CB 0.574 39.054 38.487 -0.012 0.000 0.973 113 N HN 0.179 nan 8.380 nan 0.000 0.456 114 G N 0.053 108.814 108.800 -0.064 0.000 2.939 114 G HA2 -0.033 3.928 3.960 0.001 0.000 0.216 114 G HA3 -0.033 3.928 3.960 0.001 0.000 0.216 114 G C 1.202 176.078 174.900 -0.041 0.000 1.125 114 G CA -0.196 44.889 45.100 -0.024 0.000 0.766 114 G HN 0.077 nan 8.290 nan 0.000 0.541 115 K N 1.094 121.388 120.400 -0.177 0.000 2.032 115 K HA -0.142 4.178 4.320 0.001 0.000 0.209 115 K C 2.223 178.808 176.600 -0.025 0.000 1.048 115 K CA 1.425 57.592 56.287 -0.199 0.000 0.927 115 K CB -0.209 32.002 32.500 -0.482 0.000 0.712 115 K HN 0.271 nan 8.250 nan 0.000 0.441 116 N N 1.036 119.715 118.700 -0.036 0.000 2.058 116 N HA -0.190 4.550 4.740 0.001 0.000 0.191 116 N C 1.183 176.726 175.510 0.054 0.000 1.037 116 N CA 1.823 54.879 53.050 0.010 0.000 0.848 116 N CB -0.258 38.223 38.487 -0.010 0.000 1.021 116 N HN 0.207 nan 8.380 nan 0.000 0.422 117 D N -0.086 120.347 120.400 0.055 0.000 2.116 117 D HA -0.209 4.431 4.640 0.001 0.000 0.193 117 D C 1.733 178.105 176.300 0.119 0.000 0.998 117 D CA 1.016 55.059 54.000 0.072 0.000 0.836 117 D CB -0.687 40.154 40.800 0.068 0.000 0.951 117 D HN 0.426 nan 8.370 nan 0.000 0.449 118 Y N 1.536 121.861 120.300 0.041 0.000 2.145 118 Y HA -0.231 4.320 4.550 0.001 0.000 0.286 118 Y C 2.357 178.326 175.900 0.115 0.000 1.145 118 Y CA 1.229 59.385 58.100 0.092 0.000 1.148 118 Y CB -0.271 38.241 38.460 0.086 0.000 0.981 118 Y HN -0.209 nan 8.280 nan 0.000 0.507 119 V N 0.650 120.739 119.914 0.292 0.000 2.427 119 V HA -0.292 3.829 4.120 0.001 0.000 0.248 119 V C 2.353 178.505 176.094 0.098 0.000 1.051 119 V CA 2.240 64.668 62.300 0.215 0.000 1.048 119 V CB -0.624 31.309 31.823 0.183 0.000 0.666 119 V HN 0.330 nan 8.190 nan 0.000 0.456 120 K N 0.223 120.662 120.400 0.064 0.000 2.097 120 K HA -0.123 4.197 4.320 0.001 0.000 0.205 120 K C 2.077 178.668 176.600 -0.014 0.000 1.050 120 K CA 1.443 57.746 56.287 0.027 0.000 0.938 120 K CB -0.227 32.286 32.500 0.021 0.000 0.718 120 K HN 0.453 nan 8.250 nan 0.000 0.442 121 A N 0.731 123.523 122.820 -0.046 0.000 2.067 121 A HA -0.045 4.275 4.320 0.001 0.000 0.217 121 A C 1.865 179.328 177.584 -0.201 0.000 1.156 121 A CA 0.496 52.452 52.037 -0.134 0.000 0.683 121 A CB -0.341 18.591 19.000 -0.113 0.000 0.808 121 A HN 0.326 nan 8.150 nan 0.000 0.455 122 L N 0.602 121.755 121.223 -0.117 0.000 2.043 122 L HA -0.091 4.249 4.340 0.001 0.000 0.212 122 L C -0.755 176.096 176.870 -0.032 0.000 1.075 122 L CA 2.374 57.172 54.840 -0.069 0.000 0.752 122 L CB -1.200 40.873 42.059 0.024 0.000 0.891 122 L HN 0.159 nan 8.230 nan 0.000 0.432 123 P HA -0.128 nan 4.420 nan 0.000 0.216 123 P C 1.557 178.897 177.300 0.066 0.000 1.153 123 P CA 1.823 65.035 63.100 0.186 0.000 0.858 123 P CB -0.368 31.469 31.700 0.228 0.000 0.789 124 G N -1.696 107.049 108.800 -0.093 0.000 2.471 124 G HA2 -0.233 3.727 3.960 0.001 0.000 0.219 124 G HA3 -0.233 3.727 3.960 0.001 0.000 0.219 124 G C 1.046 175.800 174.900 -0.244 0.000 1.125 124 G CA 0.717 45.707 45.100 -0.184 0.000 0.775 124 G HN 0.404 nan 8.290 nan 0.000 0.548 125 H N -0.844 118.169 119.070 -0.095 0.000 2.525 125 H HA 0.293 4.849 4.556 0.001 0.000 0.275 125 H C 2.288 177.550 175.328 -0.109 0.000 0.984 125 H CA 0.012 55.994 56.048 -0.111 0.000 1.264 125 H CB 0.323 30.014 29.762 -0.118 0.000 1.432 125 H HN 0.237 nan 8.280 nan 0.000 0.549 126 L N 0.031 121.197 121.223 -0.094 0.000 2.354 126 L HA 0.002 4.343 4.340 0.001 0.000 0.212 126 L C 2.246 178.910 176.870 -0.344 0.000 1.091 126 L CA 0.293 54.992 54.840 -0.233 0.000 0.828 126 L CB 0.021 41.671 42.059 -0.683 0.000 0.973 126 L HN 0.057 nan 8.230 nan 0.000 0.461 127 K N 1.272 121.526 120.400 -0.243 0.000 2.074 127 K HA -0.168 4.153 4.320 0.001 0.000 0.209 127 K C -0.687 175.831 176.600 -0.136 0.000 1.048 127 K CA 1.744 58.003 56.287 -0.047 0.000 0.926 127 K CB -1.172 31.368 32.500 0.068 0.000 0.713 127 K HN 0.099 nan 8.250 nan 0.000 0.444 128 P HA -0.139 nan 4.420 nan 0.000 0.216 128 P C 0.808 177.853 177.300 -0.426 0.000 1.153 128 P CA 1.352 64.203 63.100 -0.414 0.000 0.858 128 P CB -0.071 31.247 31.700 -0.635 0.000 0.789 129 F N -0.535 119.316 119.950 -0.165 0.000 2.259 129 F HA -0.067 4.461 4.527 0.001 0.000 0.298 129 F C 2.438 178.120 175.800 -0.198 0.000 1.088 129 F CA 1.009 58.887 58.000 -0.204 0.000 1.358 129 F CB -1.182 37.665 39.000 -0.255 0.000 1.040 129 F HN -0.058 nan 8.300 nan 0.000 0.505 130 E N 0.351 120.545 120.200 -0.010 0.000 2.072 130 E HA -0.143 4.207 4.350 0.001 0.000 0.191 130 E C 2.060 178.661 176.600 0.001 0.000 0.985 130 E CA 2.014 58.428 56.400 0.024 0.000 0.801 130 E CB -0.433 29.366 29.700 0.165 0.000 0.750 130 E HN 0.235 nan 8.360 nan 0.000 0.452 131 T N 0.946 115.485 114.554 -0.025 0.000 2.708 131 T HA -0.110 4.240 4.350 0.001 0.000 0.266 131 T C 1.864 176.535 174.700 -0.049 0.000 1.037 131 T CA 1.327 63.405 62.100 -0.036 0.000 1.146 131 T CB -0.314 68.520 68.868 -0.058 0.000 0.865 131 T HN 0.114 nan 8.240 nan 0.000 0.435 132 L N 0.206 121.388 121.223 -0.070 0.000 2.012 132 L HA -0.115 4.226 4.340 0.001 0.000 0.210 132 L C 2.496 179.334 176.870 -0.052 0.000 1.073 132 L CA 0.898 55.702 54.840 -0.059 0.000 0.748 132 L CB -0.585 41.439 42.059 -0.057 0.000 0.891 132 L HN 0.201 nan 8.230 nan 0.000 0.431 133 L N -0.056 121.124 121.223 -0.071 0.000 2.046 133 L HA -0.204 4.136 4.340 0.001 0.000 0.208 133 L C 2.894 179.738 176.870 -0.044 0.000 1.077 133 L CA 2.199 56.989 54.840 -0.084 0.000 0.747 133 L CB -0.725 41.251 42.059 -0.138 0.000 0.896 133 L HN 0.401 nan 8.230 nan 0.000 0.432 134 S N -1.915 113.768 115.700 -0.029 0.000 2.423 134 S HA -0.227 4.244 4.470 0.001 0.000 0.231 134 S C 1.812 176.403 174.600 -0.016 0.000 1.014 134 S CA 1.031 59.221 58.200 -0.016 0.000 0.965 134 S CB -0.497 62.699 63.200 -0.008 0.000 0.785 134 S HN 0.606 nan 8.310 nan 0.000 0.495 135 Q N 1.198 120.987 119.800 -0.020 0.000 2.311 135 Q HA 0.148 4.489 4.340 0.001 0.000 0.203 135 Q C 0.791 176.784 176.000 -0.010 0.000 0.954 135 Q CA 0.365 56.159 55.803 -0.015 0.000 0.885 135 Q CB -0.102 28.625 28.738 -0.018 0.000 0.963 135 Q HN 0.672 nan 8.270 nan 0.000 0.471 136 N N 1.258 119.951 118.700 -0.012 0.000 2.719 136 N HA -0.007 4.733 4.740 0.001 0.000 0.243 136 N C -0.845 174.663 175.510 -0.004 0.000 1.104 136 N CA 0.075 53.124 53.050 -0.001 0.000 0.981 136 N CB 0.166 38.656 38.487 0.004 0.000 1.290 136 N HN 0.131 nan 8.380 nan 0.000 0.513 137 Q N 1.493 121.292 119.800 -0.002 0.000 2.494 137 Q HA -0.188 4.153 4.340 0.001 0.000 0.272 137 Q C 0.672 176.665 176.000 -0.012 0.000 1.145 137 Q CA 0.591 56.391 55.803 -0.005 0.000 0.943 137 Q CB -1.624 27.112 28.738 -0.004 0.000 1.338 137 Q HN 0.986 nan 8.270 nan 0.000 0.492 138 G N -1.634 107.159 108.800 -0.012 0.000 2.203 138 G HA2 -0.148 3.812 3.960 0.001 0.000 0.263 138 G HA3 -0.148 3.812 3.960 0.001 0.000 0.263 138 G C 0.756 175.647 174.900 -0.016 0.000 1.012 138 G CA 0.862 45.954 45.100 -0.012 0.000 0.749 138 G HN 1.628 nan 8.290 nan 0.000 0.512 139 G N -0.356 108.431 108.800 -0.021 0.000 2.148 139 G HA2 -0.250 3.711 3.960 0.001 0.000 0.254 139 G HA3 -0.250 3.711 3.960 0.001 0.000 0.254 139 G C 1.036 175.919 174.900 -0.028 0.000 0.981 139 G CA 1.353 46.438 45.100 -0.025 0.000 0.670 139 G HN 1.821 nan 8.290 nan 0.000 0.528 140 K N -0.570 119.804 120.400 -0.044 0.000 2.444 140 K HA 0.702 5.023 4.320 0.001 0.000 0.193 140 K C 1.587 178.097 176.600 -0.149 0.000 1.024 140 K CA 0.936 57.180 56.287 -0.072 0.000 1.077 140 K CB 0.364 32.831 32.500 -0.057 0.000 0.833 140 K HN 0.717 nan 8.250 nan 0.000 0.517 141 A N 0.904 123.623 122.820 -0.169 0.000 3.245 141 A HA 0.602 4.922 4.320 0.001 0.000 0.202 141 A C -0.365 176.890 177.584 -0.548 0.000 1.796 141 A CA -0.508 51.322 52.037 -0.346 0.000 1.861 141 A CB -0.058 18.882 19.000 -0.099 0.000 1.445 141 A HN 0.116 nan 8.150 nan 0.000 0.438 142 F N -2.324 117.664 119.950 0.064 0.000 2.697 142 F HA 0.524 5.051 4.527 0.001 0.000 0.386 142 F C 1.122 176.965 175.800 0.072 0.000 1.154 142 F CA -0.404 57.661 58.000 0.109 0.000 1.108 142 F CB 0.765 39.773 39.000 0.014 0.000 1.429 142 F HN 0.302 nan 8.300 nan 0.000 0.509 143 I N 0.167 120.882 120.570 0.241 0.000 2.406 143 I HA 0.079 4.249 4.170 0.001 0.000 0.249 143 I C -0.076 176.054 176.117 0.023 0.000 1.122 143 I CA 1.160 62.467 61.300 0.011 0.000 1.431 143 I CB 0.111 38.072 38.000 -0.066 0.000 1.087 143 I HN 0.051 nan 8.210 nan 0.000 0.424 144 V N 0.961 120.907 119.914 0.052 0.000 2.638 144 V HA 0.750 4.871 4.120 0.001 0.000 0.306 144 V C 0.323 176.464 176.094 0.078 0.000 1.052 144 V CA -0.373 61.950 62.300 0.039 0.000 0.885 144 V CB 0.628 32.454 31.823 0.005 0.000 0.999 144 V HN 0.581 nan 8.190 nan 0.000 0.424 145 G N 4.764 113.611 108.800 0.077 0.000 2.645 145 G HA2 -0.185 3.776 3.960 0.001 0.000 0.239 145 G HA3 -0.185 3.776 3.960 0.001 0.000 0.239 145 G C -0.114 174.880 174.900 0.156 0.000 1.331 145 G CA 0.497 45.651 45.100 0.090 0.000 0.890 145 G HN 1.252 nan 8.290 nan 0.000 0.572 146 D N -0.770 119.726 120.400 0.160 0.000 2.501 146 D HA 0.365 5.006 4.640 0.001 0.000 0.224 146 D C 0.646 177.134 176.300 0.313 0.000 1.202 146 D CA 0.199 54.351 54.000 0.254 0.000 0.829 146 D CB 0.388 41.275 40.800 0.144 0.000 1.023 146 D HN 0.670 nan 8.370 nan 0.000 0.499 147 Q N 0.284 120.144 119.800 0.099 0.000 2.375 147 Q HA 0.421 4.761 4.340 0.001 0.000 0.271 147 Q C -0.652 174.949 176.000 -0.666 0.000 1.074 147 Q CA -1.073 54.597 55.803 -0.222 0.000 0.808 147 Q CB 2.994 31.666 28.738 -0.110 0.000 1.327 147 Q HN 0.229 nan 8.270 nan 0.000 0.441 148 I N 1.496 121.315 120.570 -1.252 0.000 2.993 148 I HA 0.070 4.240 4.170 0.001 0.000 0.286 148 I C -0.193 175.657 176.117 -0.444 0.000 1.215 148 I CA 0.759 61.367 61.300 -1.152 0.000 1.393 148 I CB 0.532 37.914 38.000 -1.030 0.000 1.371 148 I HN 0.837 nan 8.210 nan 0.000 0.602 149 S N 4.225 119.737 115.700 -0.312 0.000 2.671 149 S HA 0.299 4.770 4.470 0.001 0.000 0.277 149 S C 0.424 174.988 174.600 -0.059 0.000 1.165 149 S CA -0.491 57.629 58.200 -0.134 0.000 0.822 149 S CB 0.902 63.980 63.200 -0.203 0.000 1.150 149 S HN 0.679 nan 8.310 nan 0.000 0.479 150 F N 0.617 120.526 119.950 -0.068 0.000 2.161 150 F HA 0.161 4.688 4.527 0.001 0.000 0.300 150 F C 2.245 178.034 175.800 -0.018 0.000 1.089 150 F CA 1.162 59.149 58.000 -0.022 0.000 1.282 150 F CB -1.195 37.670 39.000 -0.225 0.000 1.010 150 F HN 0.679 nan 8.300 nan 0.000 0.485 151 A N 0.571 122.736 122.820 -1.092 0.000 2.019 151 A HA -0.155 4.166 4.320 0.001 0.000 0.219 151 A C 1.994 179.382 177.584 -0.325 0.000 1.164 151 A CA 1.733 53.322 52.037 -0.748 0.000 0.644 151 A CB -0.976 17.557 19.000 -0.779 0.000 0.805 151 A HN 0.524 nan 8.150 nan 0.000 0.449 152 D N -1.222 119.009 120.400 -0.282 0.000 2.144 152 D HA -0.138 4.502 4.640 0.001 0.000 0.200 152 D C 1.568 177.721 176.300 -0.245 0.000 0.978 152 D CA 1.371 55.255 54.000 -0.193 0.000 0.833 152 D CB -0.231 40.390 40.800 -0.299 0.000 0.961 152 D HN 0.633 nan 8.370 nan 0.000 0.470 153 Y N 1.259 121.484 120.300 -0.126 0.000 2.242 153 Y HA -0.078 4.473 4.550 0.001 0.000 0.291 153 Y C 2.247 178.077 175.900 -0.116 0.000 1.137 153 Y CA 0.755 58.780 58.100 -0.126 0.000 1.181 153 Y CB -0.583 37.784 38.460 -0.156 0.000 0.989 153 Y HN -0.002 nan 8.280 nan 0.000 0.527 154 N N 0.037 118.753 118.700 0.026 0.000 2.106 154 N HA -0.177 4.563 4.740 0.001 0.000 0.188 154 N C 1.882 177.340 175.510 -0.085 0.000 1.029 154 N CA 0.776 53.807 53.050 -0.032 0.000 0.848 154 N CB -0.157 38.305 38.487 -0.042 0.000 1.007 154 N HN 0.201 nan 8.380 nan 0.000 0.423 155 L N 1.364 122.508 121.223 -0.131 0.000 2.046 155 L HA -0.095 4.245 4.340 0.001 0.000 0.208 155 L C 2.144 178.961 176.870 -0.088 0.000 1.077 155 L CA 1.219 55.939 54.840 -0.199 0.000 0.747 155 L CB -0.860 41.062 42.059 -0.228 0.000 0.896 155 L HN 0.244 nan 8.230 nan 0.000 0.432 156 L N -0.221 120.995 121.223 -0.013 0.000 2.012 156 L HA -0.242 4.099 4.340 0.001 0.000 0.210 156 L C 2.175 179.040 176.870 -0.008 0.000 1.073 156 L CA 2.364 57.199 54.840 -0.009 0.000 0.748 156 L CB -0.991 41.022 42.059 -0.077 0.000 0.891 156 L HN 0.504 nan 8.230 nan 0.000 0.431 157 D N -1.109 119.288 120.400 -0.004 0.000 2.123 157 D HA -0.254 4.386 4.640 0.001 0.000 0.196 157 D C 2.183 178.467 176.300 -0.027 0.000 0.992 157 D CA 1.524 55.529 54.000 0.009 0.000 0.833 157 D CB -0.171 40.638 40.800 0.015 0.000 0.954 157 D HN 0.321 nan 8.370 nan 0.000 0.455 158 L N 0.057 121.241 121.223 -0.064 0.000 2.012 158 L HA -0.113 4.227 4.340 0.001 0.000 0.210 158 L C 2.118 179.000 176.870 0.020 0.000 1.073 158 L CA 1.562 56.362 54.840 -0.066 0.000 0.748 158 L CB -0.389 41.580 42.059 -0.150 0.000 0.891 158 L HN 0.196 nan 8.230 nan 0.000 0.431 159 L N -1.481 119.722 121.223 -0.034 0.000 2.156 159 L HA -0.184 4.156 4.340 0.001 0.000 0.208 159 L C 2.445 179.354 176.870 0.064 0.000 1.095 159 L CA 0.882 55.729 54.840 0.011 0.000 0.770 159 L CB -0.550 41.500 42.059 -0.014 0.000 0.914 159 L HN 0.293 nan 8.230 nan 0.000 0.439 160 L N 0.273 121.520 121.223 0.040 0.000 2.056 160 L HA -0.194 4.146 4.340 0.001 0.000 0.207 160 L C 2.560 179.453 176.870 0.038 0.000 1.078 160 L CA 1.407 56.277 54.840 0.050 0.000 0.749 160 L CB -0.497 41.598 42.059 0.059 0.000 0.901 160 L HN 0.349 nan 8.230 nan 0.000 0.433 161 I N -3.610 116.948 120.570 -0.020 0.000 2.546 161 I HA -0.200 3.971 4.170 0.001 0.000 0.255 161 I C 2.126 178.163 176.117 -0.133 0.000 1.163 161 I CA 1.329 62.567 61.300 -0.103 0.000 1.457 161 I CB -0.583 37.246 38.000 -0.285 0.000 1.092 161 I HN 0.176 nan 8.210 nan 0.000 0.434 162 H N 1.068 120.115 119.070 -0.038 0.000 2.470 162 H HA 0.032 4.588 4.556 0.001 0.000 0.289 162 H C 2.158 177.544 175.328 0.096 0.000 1.033 162 H CA 1.251 57.339 56.048 0.067 0.000 1.331 162 H CB 0.052 29.851 29.762 0.062 0.000 1.414 162 H HN 0.450 nan 8.280 nan 0.000 0.545 163 Q N -0.229 119.662 119.800 0.151 0.000 2.291 163 Q HA -0.083 4.257 4.340 0.001 0.000 0.205 163 Q C 2.044 178.101 176.000 0.096 0.000 0.970 163 Q CA 1.062 56.937 55.803 0.120 0.000 0.876 163 Q CB 0.312 29.107 28.738 0.095 0.000 0.935 163 Q HN 0.337 nan 8.270 nan 0.000 0.455 164 V N 0.630 120.589 119.914 0.076 0.000 2.346 164 V HA -0.217 3.903 4.120 0.001 0.000 0.244 164 V C 2.090 178.235 176.094 0.085 0.000 1.037 164 V CA 1.144 63.484 62.300 0.067 0.000 1.029 164 V CB -0.395 31.457 31.823 0.048 0.000 0.663 164 V HN 0.275 nan 8.190 nan 0.000 0.454 165 L N 0.547 121.830 121.223 0.100 0.000 2.012 165 L HA 0.054 4.395 4.340 0.001 0.000 0.210 165 L C 1.246 178.198 176.870 0.138 0.000 1.073 165 L CA 2.204 57.123 54.840 0.131 0.000 0.748 165 L CB -0.311 41.833 42.059 0.140 0.000 0.891 165 L HN 0.273 nan 8.230 nan 0.000 0.431 166 A N -0.653 122.262 122.820 0.159 0.000 2.815 166 A HA 0.592 4.912 4.320 0.001 0.000 0.318 166 A C -2.573 175.092 177.584 0.135 0.000 1.186 166 A CA -1.182 50.948 52.037 0.156 0.000 0.754 166 A CB -0.070 19.056 19.000 0.211 0.000 1.151 166 A HN 0.062 nan 8.150 nan 0.000 0.452 167 P HA 0.312 nan 4.420 nan 0.000 0.263 167 P C 1.147 178.500 177.300 0.088 0.000 1.195 167 P CA 1.930 65.082 63.100 0.087 0.000 0.762 167 P CB 0.872 32.613 31.700 0.068 0.000 0.799 168 G N 2.535 111.390 108.800 0.092 0.000 2.157 168 G HA2 -0.353 3.607 3.960 0.001 0.000 0.248 168 G HA3 -0.353 3.607 3.960 0.001 0.000 0.248 168 G C 1.081 176.053 174.900 0.121 0.000 0.979 168 G CA 0.152 45.306 45.100 0.090 0.000 0.650 168 G HN 0.678 nan 8.290 nan 0.000 0.529 169 C N -0.550 118.841 119.300 0.152 0.000 2.419 169 C HA 0.373 4.834 4.460 0.001 0.000 0.283 169 C C 2.324 177.484 174.990 0.283 0.000 1.373 169 C CA 1.067 60.205 59.018 0.201 0.000 1.781 169 C CB -1.137 26.727 27.740 0.206 0.000 1.886 169 C HN 0.444 nan 8.230 nan 0.000 0.520 170 L N 0.995 122.363 121.223 0.242 0.000 2.611 170 L HA 0.118 4.459 4.340 0.001 0.000 0.229 170 L C 1.673 178.687 176.870 0.241 0.000 1.137 170 L CA 0.211 55.248 54.840 0.328 0.000 0.901 170 L CB -0.565 41.618 42.059 0.206 0.000 1.098 170 L HN 0.207 nan 8.230 nan 0.000 0.456 171 D N 1.065 121.545 120.400 0.133 0.000 2.149 171 D HA -0.183 4.457 4.640 0.001 0.000 0.198 171 D C 1.373 177.638 176.300 -0.059 0.000 0.990 171 D CA 1.446 55.468 54.000 0.037 0.000 0.839 171 D CB -0.068 40.742 40.800 0.016 0.000 0.948 171 D HN 0.365 nan 8.370 nan 0.000 0.460 172 N N -1.124 117.451 118.700 -0.208 0.000 2.383 172 N HA 0.052 4.792 4.740 0.001 0.000 0.192 172 N C -0.547 174.502 175.510 -0.768 0.000 1.141 172 N CA -0.071 52.682 53.050 -0.496 0.000 0.851 172 N CB 0.264 38.359 38.487 -0.654 0.000 0.976 172 N HN 0.006 nan 8.380 nan 0.000 0.465 173 F N 0.488 120.445 119.950 0.011 0.000 2.449 173 F HA 0.347 4.874 4.527 0.001 0.000 0.344 173 F C -1.618 174.189 175.800 0.011 0.000 1.180 173 F CA -2.418 55.588 58.000 0.009 0.000 1.209 173 F CB 1.371 40.382 39.000 0.017 0.000 1.440 173 F HN -0.085 nan 8.300 nan 0.000 0.526 174 P HA -0.176 nan 4.420 nan 0.000 0.216 174 P C 1.628 178.977 177.300 0.081 0.000 1.150 174 P CA 1.514 64.652 63.100 0.063 0.000 0.837 174 P CB 0.600 32.312 31.700 0.020 0.000 0.786 175 L N -1.268 120.008 121.223 0.088 0.000 2.109 175 L HA -0.072 4.269 4.340 0.001 0.000 0.207 175 L C 2.866 179.790 176.870 0.090 0.000 1.086 175 L CA 0.972 55.853 54.840 0.068 0.000 0.760 175 L CB -0.841 41.241 42.059 0.038 0.000 0.910 175 L HN -0.111 nan 8.230 nan 0.000 0.437 176 L N -0.960 120.327 121.223 0.106 0.000 2.093 176 L HA -0.143 4.198 4.340 0.001 0.000 0.208 176 L C 2.704 179.672 176.870 0.163 0.000 1.085 176 L CA 0.862 55.760 54.840 0.097 0.000 0.755 176 L CB -0.387 41.697 42.059 0.042 0.000 0.904 176 L HN 0.212 nan 8.230 nan 0.000 0.435 177 S N 0.227 116.015 115.700 0.146 0.000 2.368 177 S HA -0.164 4.307 4.470 0.001 0.000 0.225 177 S C 2.200 176.856 174.600 0.092 0.000 1.030 177 S CA 1.231 59.500 58.200 0.115 0.000 0.999 177 S CB -0.304 62.955 63.200 0.098 0.000 0.844 177 S HN 0.497 nan 8.310 nan 0.000 0.459 178 A N 0.628 123.500 122.820 0.088 0.000 1.930 178 A HA -0.080 4.241 4.320 0.001 0.000 0.217 178 A C 1.941 179.563 177.584 0.064 0.000 1.175 178 A CA 1.434 53.505 52.037 0.057 0.000 0.627 178 A CB -0.955 18.070 19.000 0.043 0.000 0.815 178 A HN 0.559 nan 8.150 nan 0.000 0.443 179 Y N 0.672 120.946 120.300 -0.043 0.000 2.097 179 Y HA -0.231 4.320 4.550 0.001 0.000 0.282 179 Y C 2.365 178.231 175.900 -0.057 0.000 1.152 179 Y CA 2.191 60.249 58.100 -0.069 0.000 1.136 179 Y CB -0.495 37.927 38.460 -0.064 0.000 0.975 179 Y HN 0.061 nan 8.280 nan 0.000 0.498 180 V N 0.585 120.527 119.914 0.048 0.000 2.287 180 V HA -0.377 3.744 4.120 0.001 0.000 0.248 180 V C 2.693 178.737 176.094 -0.084 0.000 1.053 180 V CA 1.990 64.262 62.300 -0.047 0.000 1.027 180 V CB -1.623 30.230 31.823 0.051 0.000 0.646 180 V HN 0.614 nan 8.190 nan 0.000 0.447 181 A N -0.208 122.591 122.820 -0.036 0.000 1.908 181 A HA -0.284 4.036 4.320 0.001 0.000 0.218 181 A C 2.389 179.932 177.584 -0.068 0.000 1.181 181 A CA 2.255 54.271 52.037 -0.035 0.000 0.627 181 A CB -0.563 18.431 19.000 -0.010 0.000 0.818 181 A HN 0.519 nan 8.150 nan 0.000 0.445 182 R N -1.072 119.365 120.500 -0.105 0.000 2.066 182 R HA -0.056 4.285 4.340 0.001 0.000 0.232 182 R C 1.882 178.089 176.300 -0.154 0.000 1.131 182 R CA 1.461 57.484 56.100 -0.129 0.000 0.955 182 R CB -0.353 29.849 30.300 -0.163 0.000 0.851 182 R HN 0.383 nan 8.270 nan 0.000 0.432 183 L N 0.368 121.440 121.223 -0.251 0.000 2.056 183 L HA -0.040 4.300 4.340 0.001 0.000 0.207 183 L C 2.308 179.104 176.870 -0.123 0.000 1.078 183 L CA 1.541 56.244 54.840 -0.228 0.000 0.749 183 L CB -0.379 41.427 42.059 -0.421 0.000 0.901 183 L HN 0.108 nan 8.230 nan 0.000 0.433 184 S N -0.553 115.085 115.700 -0.104 0.000 2.442 184 S HA -0.106 4.365 4.470 0.001 0.000 0.236 184 S C 1.884 176.472 174.600 -0.020 0.000 1.007 184 S CA 0.969 59.144 58.200 -0.042 0.000 0.965 184 S CB -0.325 62.858 63.200 -0.030 0.000 0.773 184 S HN 0.470 nan 8.310 nan 0.000 0.504 185 A N 1.013 123.815 122.820 -0.029 0.000 2.251 185 A HA 0.198 4.519 4.320 0.001 0.000 0.209 185 A C 0.787 178.370 177.584 -0.001 0.000 1.187 185 A CA -0.195 51.834 52.037 -0.012 0.000 0.823 185 A CB -0.063 18.927 19.000 -0.018 0.000 0.846 185 A HN 0.308 nan 8.150 nan 0.000 0.486 186 R N 0.963 121.464 120.500 0.001 0.000 2.421 186 R HA 0.120 4.461 4.340 0.001 0.000 0.305 186 R C -1.491 174.830 176.300 0.036 0.000 1.039 186 R CA -1.281 54.832 56.100 0.023 0.000 1.003 186 R CB 0.548 30.868 30.300 0.034 0.000 0.959 186 R HN 0.214 nan 8.270 nan 0.000 0.427 187 P HA -0.222 nan 4.420 nan 0.000 0.216 187 P C 0.267 177.600 177.300 0.056 0.000 1.150 187 P CA 1.550 64.674 63.100 0.040 0.000 0.843 187 P CB 0.246 31.966 31.700 0.035 0.000 0.787 188 K N -0.879 119.560 120.400 0.065 0.000 2.217 188 K HA 0.036 4.357 4.320 0.001 0.000 0.202 188 K C 2.265 178.935 176.600 0.116 0.000 1.051 188 K CA 0.727 57.066 56.287 0.086 0.000 0.952 188 K CB -0.270 32.276 32.500 0.076 0.000 0.736 188 K HN 0.181 nan 8.250 nan 0.000 0.453 189 I N 0.855 121.486 120.570 0.102 0.000 2.333 189 I HA -0.219 3.951 4.170 0.001 0.000 0.246 189 I C 2.421 178.610 176.117 0.119 0.000 1.106 189 I CA 0.899 62.275 61.300 0.126 0.000 1.411 189 I CB -0.100 37.953 38.000 0.087 0.000 1.082 189 I HN 0.093 nan 8.210 nan 0.000 0.420 190 K N 1.377 121.819 120.400 0.069 0.000 2.044 190 K HA -0.244 4.077 4.320 0.001 0.000 0.210 190 K C 2.189 178.816 176.600 0.045 0.000 1.049 190 K CA 1.799 58.112 56.287 0.043 0.000 0.927 190 K CB -0.134 32.385 32.500 0.031 0.000 0.713 190 K HN 0.308 nan 8.250 nan 0.000 0.443 191 A N 0.540 123.402 122.820 0.070 0.000 1.902 191 A HA -0.181 4.139 4.320 0.001 0.000 0.217 191 A C 2.007 179.639 177.584 0.080 0.000 1.181 191 A CA 1.462 53.541 52.037 0.069 0.000 0.623 191 A CB -0.810 18.240 19.000 0.084 0.000 0.818 191 A HN 0.512 nan 8.150 nan 0.000 0.443 192 F N 0.570 120.517 119.950 -0.005 0.000 2.134 192 F HA -0.094 4.434 4.527 0.001 0.000 0.299 192 F C 1.852 177.574 175.800 -0.130 0.000 1.097 192 F CA 1.572 59.562 58.000 -0.017 0.000 1.264 192 F CB -0.232 38.767 39.000 -0.002 0.000 1.001 192 F HN 0.123 nan 8.300 nan 0.000 0.479 193 L N -0.159 120.927 121.223 -0.227 0.000 2.201 193 L HA -0.141 4.199 4.340 0.001 0.000 0.212 193 L C 2.141 178.913 176.870 -0.163 0.000 1.105 193 L CA 1.347 55.933 54.840 -0.423 0.000 0.775 193 L CB -0.744 41.221 42.059 -0.158 0.000 0.913 193 L HN 0.286 nan 8.230 nan 0.000 0.440 194 S N -1.888 113.761 115.700 -0.085 0.000 2.556 194 S HA 0.052 4.523 4.470 0.001 0.000 0.216 194 S C 0.901 175.479 174.600 -0.037 0.000 0.970 194 S CA -0.339 57.846 58.200 -0.024 0.000 0.912 194 S CB -0.249 62.947 63.200 -0.007 0.000 0.790 194 S HN 0.366 nan 8.310 nan 0.000 0.504 195 S N 2.733 118.378 115.700 -0.093 0.000 2.549 195 S HA 0.230 4.701 4.470 0.001 0.000 0.283 195 S C -1.349 173.220 174.600 -0.052 0.000 1.320 195 S CA -0.949 57.208 58.200 -0.073 0.000 1.058 195 S CB 0.567 63.705 63.200 -0.103 0.000 0.882 195 S HN 0.120 nan 8.310 nan 0.000 0.498 196 P HA -0.150 nan 4.420 nan 0.000 0.216 196 P C 0.972 178.254 177.300 -0.029 0.000 1.150 196 P CA 1.329 64.413 63.100 -0.025 0.000 0.843 196 P CB 0.035 31.725 31.700 -0.017 0.000 0.787 197 E N -1.024 119.162 120.200 -0.022 0.000 2.070 197 E HA -0.228 4.123 4.350 0.001 0.000 0.197 197 E C 2.186 178.783 176.600 -0.005 0.000 1.004 197 E CA 1.493 57.896 56.400 0.005 0.000 0.805 197 E CB -1.221 28.503 29.700 0.040 0.000 0.744 197 E HN 0.506 nan 8.360 nan 0.000 0.451 198 H N -0.380 118.569 119.070 -0.202 0.000 2.343 198 H HA 0.039 4.595 4.556 0.001 0.000 0.303 198 H C 1.848 177.094 175.328 -0.137 0.000 1.068 198 H CA 1.463 57.349 56.048 -0.270 0.000 1.359 198 H CB -0.170 29.172 29.762 -0.699 0.000 1.402 198 H HN 0.010 nan 8.280 nan 0.000 0.515 199 V N 0.926 120.737 119.914 -0.171 0.000 2.407 199 V HA -0.236 3.884 4.120 0.001 0.000 0.248 199 V C 1.526 177.533 176.094 -0.144 0.000 1.055 199 V CA 2.273 64.478 62.300 -0.160 0.000 1.049 199 V CB -0.516 31.285 31.823 -0.037 0.000 0.662 199 V HN 0.555 nan 8.190 nan 0.000 0.455 200 N N -0.842 117.799 118.700 -0.098 0.000 2.412 200 N HA 0.026 4.766 4.740 0.001 0.000 0.184 200 N C 0.950 176.422 175.510 -0.062 0.000 1.101 200 N CA -0.197 52.815 53.050 -0.064 0.000 0.881 200 N CB 0.219 38.685 38.487 -0.034 0.000 0.969 200 N HN 0.330 nan 8.380 nan 0.000 0.459 201 R N 2.276 122.723 120.500 -0.088 0.000 2.265 201 R HA 0.211 4.551 4.340 0.001 0.000 0.314 201 R C -2.486 173.771 176.300 -0.072 0.000 1.053 201 R CA -1.709 54.362 56.100 -0.047 0.000 0.931 201 R CB 0.712 31.005 30.300 -0.011 0.000 1.024 201 R HN -0.072 nan 8.270 nan 0.000 0.457 202 P HA -0.010 nan 4.420 nan 0.000 0.272 202 P C 0.582 177.869 177.300 -0.021 0.000 1.223 202 P CA 0.060 63.132 63.100 -0.046 0.000 0.784 202 P CB 0.792 32.465 31.700 -0.044 0.000 0.923 203 I N 0.974 121.530 120.570 -0.023 0.000 2.179 203 I HA -0.225 3.946 4.170 0.001 0.000 0.242 203 I C 0.891 177.048 176.117 0.067 0.000 1.088 203 I CA 1.716 63.032 61.300 0.027 0.000 1.357 203 I CB -0.406 37.612 38.000 0.031 0.000 1.051 203 I HN 0.467 nan 8.210 nan 0.000 0.409 204 N N -1.007 117.695 118.700 0.004 0.000 2.469 204 N HA 0.362 5.102 4.740 0.001 0.000 0.286 204 N C 0.567 176.063 175.510 -0.024 0.000 1.275 204 N CA -0.155 52.899 53.050 0.007 0.000 0.790 204 N CB 1.330 39.695 38.487 -0.204 0.000 1.446 204 N HN -0.054 nan 8.380 nan 0.000 0.501 205 G N -0.765 108.076 108.800 0.069 0.000 2.712 205 G HA2 -0.129 3.831 3.960 0.001 0.000 0.212 205 G HA3 -0.129 3.831 3.960 0.001 0.000 0.212 205 G C 0.340 175.224 174.900 -0.027 0.000 1.142 205 G CA 0.252 45.361 45.100 0.014 0.000 0.789 205 G HN 0.800 nan 8.290 nan 0.000 0.535 206 N N -1.568 117.054 118.700 -0.130 0.000 2.275 206 N HA 0.325 5.065 4.740 0.001 0.000 0.236 206 N C 1.413 176.795 175.510 -0.214 0.000 1.154 206 N CA 0.277 53.229 53.050 -0.163 0.000 0.866 206 N CB 0.466 38.826 38.487 -0.211 0.000 1.093 206 N HN 0.108 nan 8.380 nan 0.000 0.515 207 G N 0.616 109.298 108.800 -0.197 0.000 2.220 207 G HA2 -0.347 3.614 3.960 0.001 0.000 0.269 207 G HA3 -0.347 3.614 3.960 0.001 0.000 0.269 207 G C -0.127 174.608 174.900 -0.275 0.000 0.977 207 G CA 0.476 45.462 45.100 -0.189 0.000 0.634 207 G HN 0.456 nan 8.290 nan 0.000 0.539 208 K N 0.399 120.543 120.400 -0.426 0.000 2.118 208 K HA 0.682 5.003 4.320 0.001 0.000 0.254 208 K C 0.461 176.753 176.600 -0.514 0.000 0.961 208 K CA -0.202 55.703 56.287 -0.638 0.000 0.876 208 K CB 1.176 33.035 32.500 -1.069 0.000 1.077 208 K HN 0.678 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.535 119.800 -0.441 0.000 2.315 209 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 209 Q CA 0.000 55.700 55.803 -0.172 0.000 1.022 209 Q CB 0.000 28.687 28.738 -0.085 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481