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 1glq_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 0.000 177.112 177.300 -0.314 0.000 1.155 1 P CA 0.000 62.736 63.100 -0.608 0.000 0.800 1 P CB 0.000 31.348 31.700 -0.587 0.000 0.726 2 P HA 0.187 nan 4.420 nan 0.000 0.271 2 P C -1.279 175.799 177.300 -0.369 0.000 1.233 2 P CA 0.144 63.063 63.100 -0.302 0.000 0.789 2 P CB 0.401 32.013 31.700 -0.147 0.000 0.951 3 Y N -0.767 119.501 120.300 -0.053 0.000 2.352 3 Y HA 0.423 4.973 4.550 0.001 0.000 0.339 3 Y C 0.646 176.461 175.900 -0.143 0.000 0.992 3 Y CA -0.333 57.664 58.100 -0.172 0.000 1.100 3 Y CB 1.714 40.199 38.460 0.041 0.000 1.192 3 Y HN 0.179 nan 8.280 nan 0.000 0.458 4 T N 4.876 119.310 114.554 -0.200 0.000 2.881 4 T HA 0.615 4.966 4.350 0.001 0.000 0.290 4 T C -0.534 174.085 174.700 -0.134 0.000 1.000 4 T CA -0.588 61.465 62.100 -0.078 0.000 0.978 4 T CB 1.044 69.857 68.868 -0.092 0.000 0.997 4 T HN 0.366 nan 8.240 nan 0.000 0.443 5 I N 2.691 123.318 120.570 0.094 0.000 2.378 5 I HA 0.475 4.645 4.170 0.001 0.000 0.291 5 I C -0.597 175.589 176.117 0.116 0.000 0.992 5 I CA -1.057 60.328 61.300 0.142 0.000 1.154 5 I CB 1.783 39.884 38.000 0.168 0.000 1.315 5 I HN 0.267 nan 8.210 nan 0.000 0.448 6 V N 7.357 127.320 119.914 0.082 0.000 2.357 6 V HA 0.456 4.576 4.120 0.001 0.000 0.284 6 V C -0.953 175.201 176.094 0.100 0.000 1.018 6 V CA -0.601 61.736 62.300 0.062 0.000 0.841 6 V CB 1.122 32.959 31.823 0.024 0.000 0.991 6 V HN 0.528 nan 8.190 nan 0.000 0.437 7 Y N 4.190 124.411 120.300 -0.132 0.000 2.656 7 Y HA 0.626 5.176 4.550 0.001 0.000 0.334 7 Y C -0.653 175.101 175.900 -0.242 0.000 1.179 7 Y CA -2.007 55.961 58.100 -0.220 0.000 1.050 7 Y CB 1.495 39.929 38.460 -0.043 0.000 1.308 7 Y HN 0.492 nan 8.280 nan 0.000 0.456 8 F N 4.424 123.977 119.950 -0.661 0.000 2.539 8 F HA 0.225 4.753 4.527 0.001 0.000 0.340 8 F C -1.483 174.106 175.800 -0.351 0.000 1.185 8 F CA -1.386 56.281 58.000 -0.556 0.000 1.333 8 F CB 0.076 38.633 39.000 -0.739 0.000 1.152 8 F HN 0.219 nan 8.300 nan 0.000 0.602 9 P HA 0.090 nan 4.420 nan 0.000 0.232 9 P C -0.847 176.487 177.300 0.056 0.000 1.738 9 P CA 0.395 63.530 63.100 0.059 0.000 0.948 9 P CB -0.361 31.372 31.700 0.055 0.000 1.943 10 V N -2.333 117.629 119.914 0.080 0.000 3.160 10 V HA 0.478 4.598 4.120 0.001 0.000 0.310 10 V C 1.397 177.653 176.094 0.271 0.000 1.181 10 V CA -1.213 61.157 62.300 0.117 0.000 1.047 10 V CB 2.255 34.124 31.823 0.077 0.000 1.068 10 V HN -0.106 nan 8.190 nan 0.000 0.441 11 R N 1.056 121.690 120.500 0.222 0.000 2.056 11 R HA 0.247 4.587 4.340 0.001 0.000 0.227 11 R C 1.802 178.293 176.300 0.317 0.000 1.149 11 R CA 1.476 57.725 56.100 0.248 0.000 0.937 11 R CB -0.920 29.478 30.300 0.163 0.000 0.835 11 R HN 1.383 nan 8.270 nan 0.000 0.430 12 G N 1.213 110.191 108.800 0.297 0.000 2.698 12 G HA2 -0.421 3.540 3.960 0.001 0.000 0.346 12 G HA3 -0.421 3.540 3.960 0.001 0.000 0.346 12 G C 0.609 175.625 174.900 0.194 0.000 1.287 12 G CA 1.043 46.341 45.100 0.330 0.000 0.990 12 G HN 0.413 nan 8.290 nan 0.000 0.545 13 R N -0.675 119.899 120.500 0.124 0.000 2.320 13 R HA 0.283 4.624 4.340 0.001 0.000 0.211 13 R C 1.606 177.742 176.300 -0.273 0.000 0.931 13 R CA 0.581 56.634 56.100 -0.079 0.000 1.071 13 R CB -0.286 29.973 30.300 -0.068 0.000 1.025 13 R HN 0.390 nan 8.270 nan 0.000 0.495 14 C N -1.110 118.002 119.300 -0.313 0.000 3.228 14 C HA 0.156 4.617 4.460 0.001 0.000 0.290 14 C C 1.922 176.834 174.990 -0.131 0.000 1.301 14 C CA -0.349 58.480 59.018 -0.315 0.000 1.703 14 C CB 0.424 27.899 27.740 -0.442 0.000 2.141 14 C HN 0.403 nan 8.230 nan 0.000 0.656 15 E N 2.102 122.303 120.200 0.002 0.000 2.150 15 E HA -0.036 4.314 4.350 0.001 0.000 0.193 15 E C 2.168 178.743 176.600 -0.040 0.000 0.985 15 E CA 1.419 57.873 56.400 0.092 0.000 0.814 15 E CB -0.138 29.694 29.700 0.220 0.000 0.752 15 E HN 0.570 nan 8.360 nan 0.000 0.466 16 A N 0.780 123.555 122.820 -0.077 0.000 1.930 16 A HA -0.179 4.142 4.320 0.001 0.000 0.217 16 A C 2.237 179.661 177.584 -0.266 0.000 1.175 16 A CA 1.944 53.918 52.037 -0.105 0.000 0.627 16 A CB -0.700 18.267 19.000 -0.055 0.000 0.815 16 A HN 0.480 nan 8.150 nan 0.000 0.443 17 M N -1.629 117.766 119.600 -0.341 0.000 2.254 17 M HA 0.015 4.495 4.480 0.001 0.000 0.265 17 M C 1.985 177.872 176.300 -0.688 0.000 1.066 17 M CA 1.592 56.590 55.300 -0.503 0.000 1.123 17 M CB -0.346 31.946 32.600 -0.513 0.000 1.388 17 M HN 0.191 nan 8.290 nan 0.000 0.425 18 R N 0.797 120.899 120.500 -0.663 0.000 2.075 18 R HA 0.067 4.408 4.340 0.001 0.000 0.232 18 R C 2.277 177.951 176.300 -1.044 0.000 1.126 18 R CA 1.986 57.518 56.100 -0.947 0.000 0.963 18 R CB -0.426 29.616 30.300 -0.429 0.000 0.858 18 R HN 0.455 nan 8.270 nan 0.000 0.435 19 M N 0.431 119.506 119.600 -0.876 0.000 2.159 19 M HA -0.167 4.313 4.480 0.001 0.000 0.263 19 M C 2.360 178.241 176.300 -0.698 0.000 1.063 19 M CA 1.429 56.289 55.300 -0.733 0.000 1.110 19 M CB -0.317 32.118 32.600 -0.274 0.000 1.374 19 M HN 0.219 nan 8.290 nan 0.000 0.411 20 L N 0.654 121.289 121.223 -0.980 0.000 1.989 20 L HA -0.242 4.098 4.340 0.001 0.000 0.211 20 L C 2.266 178.677 176.870 -0.765 0.000 1.071 20 L CA 1.528 55.549 54.840 -1.364 0.000 0.749 20 L CB -0.214 41.175 42.059 -1.118 0.000 0.890 20 L HN 0.260 nan 8.230 nan 0.000 0.431 21 L N -0.537 120.279 121.223 -0.680 0.000 2.046 21 L HA -0.199 4.141 4.340 0.001 0.000 0.208 21 L C 2.811 179.597 176.870 -0.140 0.000 1.077 21 L CA 1.140 55.712 54.840 -0.448 0.000 0.747 21 L CB -0.792 40.871 42.059 -0.659 0.000 0.896 21 L HN 0.374 nan 8.230 nan 0.000 0.432 22 A N -0.202 122.544 122.820 -0.124 0.000 1.877 22 A HA -0.292 4.028 4.320 0.001 0.000 0.216 22 A C 1.983 179.574 177.584 0.012 0.000 1.186 22 A CA 2.187 54.278 52.037 0.090 0.000 0.620 22 A CB -0.675 18.334 19.000 0.016 0.000 0.822 22 A HN 0.395 nan 8.150 nan 0.000 0.443 23 D N -1.007 119.344 120.400 -0.081 0.000 2.264 23 D HA -0.078 4.562 4.640 0.001 0.000 0.208 23 D C 1.539 177.837 176.300 -0.004 0.000 0.966 23 D CA 0.786 54.784 54.000 -0.004 0.000 0.864 23 D CB 0.030 40.876 40.800 0.076 0.000 0.933 23 D HN 0.332 nan 8.370 nan 0.000 0.499 24 Q N -0.686 119.082 119.800 -0.054 0.000 2.246 24 Q HA 0.248 4.588 4.340 0.001 0.000 0.202 24 Q C 1.024 177.038 176.000 0.024 0.000 0.883 24 Q CA 0.428 56.217 55.803 -0.023 0.000 0.952 24 Q CB 0.634 29.328 28.738 -0.073 0.000 1.078 24 Q HN 0.305 nan 8.270 nan 0.000 0.493 25 G N 1.704 110.532 108.800 0.046 0.000 2.249 25 G HA2 -0.236 3.725 3.960 0.001 0.000 0.273 25 G HA3 -0.236 3.725 3.960 0.001 0.000 0.273 25 G C 0.028 174.994 174.900 0.110 0.000 1.036 25 G CA 0.193 45.338 45.100 0.074 0.000 0.824 25 G HN 0.191 nan 8.290 nan 0.000 0.504 26 Q N -0.090 119.806 119.800 0.160 0.000 2.215 26 Q HA 0.691 5.031 4.340 0.001 0.000 0.256 26 Q C 0.489 176.689 176.000 0.333 0.000 0.972 26 Q CA 0.113 56.068 55.803 0.253 0.000 0.889 26 Q CB 1.862 30.776 28.738 0.293 0.000 1.281 26 Q HN 0.739 nan 8.270 nan 0.000 0.456 27 S N -0.181 115.707 115.700 0.314 0.000 2.607 27 S HA 0.846 5.316 4.470 0.001 0.000 0.303 27 S C -0.966 173.888 174.600 0.424 0.000 1.086 27 S CA -0.800 57.526 58.200 0.209 0.000 0.995 27 S CB 1.229 64.448 63.200 0.031 0.000 1.084 27 S HN 0.667 nan 8.310 nan 0.000 0.507 28 W N -0.020 121.353 121.300 0.122 0.000 3.074 28 W HA 0.728 5.389 4.660 0.001 0.000 0.332 28 W C -1.445 175.121 176.519 0.077 0.000 1.253 28 W CA -1.012 56.413 57.345 0.134 0.000 1.180 28 W CB 1.091 30.640 29.460 0.148 0.000 1.445 28 W HN 0.780 nan 8.180 nan 0.000 0.573 29 K N 1.552 122.093 120.400 0.236 0.000 2.206 29 K HA 0.262 4.582 4.320 0.001 0.000 0.264 29 K C -0.651 176.095 176.600 0.243 0.000 0.967 29 K CA -0.396 55.958 56.287 0.111 0.000 0.844 29 K CB 1.276 33.813 32.500 0.061 0.000 1.099 29 K HN 0.497 nan 8.250 nan 0.000 0.441 30 E N 3.296 123.604 120.200 0.180 0.000 2.115 30 E HA 0.083 4.433 4.350 0.001 0.000 0.282 30 E C -1.048 175.628 176.600 0.127 0.000 0.987 30 E CA -0.216 56.315 56.400 0.220 0.000 0.797 30 E CB 1.590 31.419 29.700 0.216 0.000 1.086 30 E HN 0.555 nan 8.360 nan 0.000 0.397 31 E N 2.664 122.931 120.200 0.111 0.000 2.055 31 E HA 0.238 4.588 4.350 0.001 0.000 0.274 31 E C -0.842 175.797 176.600 0.066 0.000 0.949 31 E CA -0.522 55.919 56.400 0.068 0.000 0.775 31 E CB 1.110 30.838 29.700 0.047 0.000 1.097 31 E HN 0.134 nan 8.360 nan 0.000 0.404 32 V N 4.883 124.832 119.914 0.058 0.000 2.461 32 V HA 0.158 4.279 4.120 0.001 0.000 0.275 32 V C 0.036 176.139 176.094 0.015 0.000 1.047 32 V CA -0.529 61.797 62.300 0.045 0.000 0.955 32 V CB 1.424 33.282 31.823 0.059 0.000 0.988 32 V HN 0.408 nan 8.190 nan 0.000 0.471 33 V N 4.843 124.728 119.914 -0.048 0.000 2.370 33 V HA 0.392 4.513 4.120 0.001 0.000 0.283 33 V C 0.542 176.669 176.094 0.055 0.000 1.023 33 V CA -0.514 61.763 62.300 -0.038 0.000 0.857 33 V CB 1.907 33.605 31.823 -0.208 0.000 0.985 33 V HN 1.036 nan 8.190 nan 0.000 0.443 34 T N 1.908 116.540 114.554 0.129 0.000 2.882 34 T HA 0.466 4.817 4.350 0.001 0.000 0.287 34 T C 1.319 176.187 174.700 0.280 0.000 1.014 34 T CA -0.445 61.759 62.100 0.173 0.000 1.049 34 T CB 1.035 69.972 68.868 0.114 0.000 1.001 34 T HN 0.319 nan 8.240 nan 0.000 0.525 35 I N 1.373 122.085 120.570 0.237 0.000 2.194 35 I HA -0.247 3.923 4.170 0.001 0.000 0.246 35 I C 2.430 178.685 176.117 0.231 0.000 1.093 35 I CA 1.947 63.377 61.300 0.217 0.000 1.355 35 I CB -0.375 37.656 38.000 0.052 0.000 1.046 35 I HN 0.815 nan 8.210 nan 0.000 0.413 36 D N -0.373 120.120 120.400 0.154 0.000 2.117 36 D HA -0.162 4.479 4.640 0.001 0.000 0.198 36 D C 1.954 178.336 176.300 0.136 0.000 0.982 36 D CA 1.842 55.913 54.000 0.119 0.000 0.828 36 D CB -0.792 40.055 40.800 0.078 0.000 0.967 36 D HN 0.311 nan 8.370 nan 0.000 0.464 37 T N 0.224 114.876 114.554 0.163 0.000 2.777 37 T HA -0.162 4.189 4.350 0.001 0.000 0.266 37 T C 1.516 176.351 174.700 0.225 0.000 1.040 37 T CA 0.783 62.978 62.100 0.158 0.000 1.141 37 T CB -0.547 68.414 68.868 0.156 0.000 0.868 37 T HN 0.367 nan 8.240 nan 0.000 0.444 38 W N 1.528 122.895 121.300 0.112 0.000 2.338 38 W HA -0.109 4.551 4.660 0.001 0.000 0.304 38 W C 2.009 178.586 176.519 0.098 0.000 1.212 38 W CA 0.968 58.397 57.345 0.141 0.000 1.264 38 W CB -0.272 29.385 29.460 0.327 0.000 1.142 38 W HN 0.257 nan 8.180 nan 0.000 0.512 39 M N 0.401 120.112 119.600 0.185 0.000 2.279 39 M HA -0.260 4.221 4.480 0.001 0.000 0.264 39 M C 2.047 178.326 176.300 -0.034 0.000 1.062 39 M CA 1.571 56.898 55.300 0.043 0.000 1.099 39 M CB -0.537 32.113 32.600 0.083 0.000 1.394 39 M HN 0.089 nan 8.290 nan 0.000 0.426 40 Q N -0.316 119.473 119.800 -0.018 0.000 2.226 40 Q HA -0.085 4.256 4.340 0.001 0.000 0.204 40 Q C 1.378 177.320 176.000 -0.097 0.000 0.975 40 Q CA 1.057 56.837 55.803 -0.038 0.000 0.866 40 Q CB -0.048 28.683 28.738 -0.010 0.000 0.915 40 Q HN 0.771 nan 8.270 nan 0.000 0.440 41 G N -0.234 108.452 108.800 -0.189 0.000 2.143 41 G HA2 -0.256 3.704 3.960 0.001 0.000 0.249 41 G HA3 -0.256 3.704 3.960 0.001 0.000 0.249 41 G C 0.482 175.251 174.900 -0.219 0.000 0.981 41 G CA 0.347 45.288 45.100 -0.265 0.000 0.665 41 G HN 0.244 nan 8.290 nan 0.000 0.528 42 L N -0.791 120.338 121.223 -0.156 0.000 2.307 42 L HA 0.375 4.715 4.340 0.001 0.000 0.211 42 L C 2.498 179.308 176.870 -0.100 0.000 1.099 42 L CA 1.580 56.359 54.840 -0.102 0.000 0.816 42 L CB -0.257 41.773 42.059 -0.049 0.000 0.952 42 L HN 0.318 nan 8.230 nan 0.000 0.455 43 L N -0.557 120.593 121.223 -0.122 0.000 2.202 43 L HA -0.009 4.331 4.340 0.001 0.000 0.205 43 L C 2.436 179.232 176.870 -0.122 0.000 1.083 43 L CA 1.386 56.205 54.840 -0.035 0.000 0.790 43 L CB -0.529 41.616 42.059 0.143 0.000 0.942 43 L HN 0.146 nan 8.230 nan 0.000 0.452 44 K N 0.022 120.097 120.400 -0.542 0.000 2.059 44 K HA -0.189 4.131 4.320 0.001 0.000 0.212 44 K C -0.628 175.869 176.600 -0.172 0.000 1.050 44 K CA 2.250 58.202 56.287 -0.558 0.000 0.927 44 K CB -1.114 30.817 32.500 -0.948 0.000 0.714 44 K HN 0.276 nan 8.250 nan 0.000 0.447 45 P HA -0.124 nan 4.420 nan 0.000 0.221 45 P C 0.867 178.131 177.300 -0.061 0.000 1.145 45 P CA 1.691 64.737 63.100 -0.091 0.000 0.795 45 P CB -0.083 31.564 31.700 -0.087 0.000 0.775 46 T N -5.183 109.352 114.554 -0.032 0.000 3.081 46 T HA 0.030 4.381 4.350 0.001 0.000 0.255 46 T C 0.719 175.425 174.700 0.011 0.000 1.113 46 T CA 0.004 62.106 62.100 0.002 0.000 1.082 46 T CB -1.222 67.669 68.868 0.038 0.000 0.939 46 T HN -0.044 nan 8.240 nan 0.000 0.506 47 C N 2.296 121.592 119.300 -0.007 0.000 2.514 47 C HA 0.455 4.916 4.460 0.001 0.000 0.392 47 C C 1.948 176.655 174.990 -0.472 0.000 1.294 47 C CA -1.018 57.899 59.018 -0.169 0.000 1.957 47 C CB -0.024 27.774 27.740 0.097 0.000 2.541 47 C HN 0.552 nan 8.230 nan 0.000 0.569 48 L N 3.237 123.835 121.223 -1.043 0.000 2.013 48 L HA -0.167 4.173 4.340 0.001 0.000 0.212 48 L C 1.271 177.765 176.870 -0.626 0.000 1.073 48 L CA 2.315 56.666 54.840 -0.814 0.000 0.753 48 L CB -0.479 40.969 42.059 -1.018 0.000 0.890 48 L HN 0.794 nan 8.230 nan 0.000 0.432 49 Y N -0.506 119.618 120.300 -0.293 0.000 2.607 49 Y HA 0.466 5.016 4.550 0.001 0.000 0.266 49 Y C 1.594 177.477 175.900 -0.030 0.000 1.178 49 Y CA -0.192 57.844 58.100 -0.106 0.000 1.226 49 Y CB -0.037 38.392 38.460 -0.051 0.000 1.144 49 Y HN 0.233 nan 8.280 nan 0.000 0.528 50 G N 0.315 109.155 108.800 0.066 0.000 2.153 50 G HA2 -0.257 3.703 3.960 0.001 0.000 0.252 50 G HA3 -0.257 3.703 3.960 0.001 0.000 0.252 50 G C 0.074 175.191 174.900 0.362 0.000 0.994 50 G CA 0.270 45.464 45.100 0.157 0.000 0.698 50 G HN 0.418 nan 8.290 nan 0.000 0.521 51 Q N -1.434 118.561 119.800 0.325 0.000 2.544 51 Q HA 0.786 5.126 4.340 0.001 0.000 0.291 51 Q C -0.250 175.914 176.000 0.273 0.000 1.068 51 Q CA -1.004 55.004 55.803 0.341 0.000 0.785 51 Q CB 1.910 30.801 28.738 0.254 0.000 1.481 51 Q HN 0.230 nan 8.270 nan 0.000 0.430 52 L N 1.722 123.013 121.223 0.114 0.000 2.322 52 L HA 0.599 4.939 4.340 0.001 0.000 0.269 52 L C -2.112 174.903 176.870 0.243 0.000 1.012 52 L CA -2.035 52.869 54.840 0.106 0.000 0.815 52 L CB 1.485 43.373 42.059 -0.285 0.000 1.295 52 L HN 0.442 nan 8.230 nan 0.000 0.438 53 P HA 0.115 nan 4.420 nan 0.000 0.272 53 P C -1.447 175.920 177.300 0.112 0.000 1.223 53 P CA -0.378 62.766 63.100 0.072 0.000 0.784 53 P CB 1.332 32.925 31.700 -0.178 0.000 0.923 54 K N 1.894 122.321 120.400 0.046 0.000 2.259 54 K HA 0.515 4.836 4.320 0.001 0.000 0.252 54 K C -1.850 174.720 176.600 -0.051 0.000 0.936 54 K CA -0.749 55.449 56.287 -0.149 0.000 0.810 54 K CB 1.126 33.573 32.500 -0.089 0.000 1.143 54 K HN 0.392 nan 8.250 nan 0.000 0.427 55 F N 2.410 122.189 119.950 -0.285 0.000 2.547 55 F HA 0.370 4.897 4.527 0.001 0.000 0.316 55 F C -1.274 174.439 175.800 -0.145 0.000 1.121 55 F CA -0.457 57.442 58.000 -0.167 0.000 0.911 55 F CB 1.962 40.866 39.000 -0.159 0.000 1.179 55 F HN 0.555 nan 8.300 nan 0.000 0.443 56 E N 3.750 123.540 120.200 -0.685 0.000 2.158 56 E HA 0.233 4.583 4.350 0.001 0.000 0.271 56 E C -1.705 174.542 176.600 -0.588 0.000 0.911 56 E CA -0.799 55.325 56.400 -0.460 0.000 0.767 56 E CB 1.799 31.333 29.700 -0.276 0.000 1.120 56 E HN 0.396 nan 8.360 nan 0.000 0.405 57 D N 2.837 123.087 120.400 -0.251 0.000 2.420 57 D HA 0.313 4.954 4.640 0.001 0.000 0.255 57 D C 0.654 176.913 176.300 -0.069 0.000 1.185 57 D CA 0.319 54.291 54.000 -0.047 0.000 0.904 57 D CB 0.695 41.701 40.800 0.343 0.000 1.102 57 D HN 0.645 nan 8.370 nan 0.000 0.534 58 G N 4.711 113.428 108.800 -0.139 0.000 2.596 58 G HA2 -0.324 3.636 3.960 0.001 0.000 0.304 58 G HA3 -0.324 3.636 3.960 0.001 0.000 0.304 58 G C 0.630 175.483 174.900 -0.080 0.000 1.189 58 G CA 0.583 45.621 45.100 -0.104 0.000 0.986 58 G HN 0.622 nan 8.290 nan 0.000 0.548 59 D N 0.543 120.911 120.400 -0.053 0.000 2.340 59 D HA 0.281 4.921 4.640 0.001 0.000 0.217 59 D C 0.863 177.137 176.300 -0.042 0.000 1.081 59 D CA 0.036 54.009 54.000 -0.045 0.000 0.842 59 D CB 0.342 41.123 40.800 -0.031 0.000 0.934 59 D HN 0.452 nan 8.370 nan 0.000 0.511 60 L N 1.389 122.584 121.223 -0.047 0.000 2.275 60 L HA 0.390 4.730 4.340 0.001 0.000 0.288 60 L C -0.725 176.099 176.870 -0.078 0.000 1.046 60 L CA 0.131 54.938 54.840 -0.055 0.000 0.805 60 L CB 1.781 43.800 42.059 -0.065 0.000 1.193 60 L HN -0.239 nan 8.230 nan 0.000 0.426 61 T N 6.311 120.818 114.554 -0.077 0.000 2.823 61 T HA 0.661 5.012 4.350 0.001 0.000 0.279 61 T C -0.431 174.183 174.700 -0.144 0.000 0.998 61 T CA -0.358 61.666 62.100 -0.127 0.000 0.994 61 T CB 1.014 69.817 68.868 -0.108 0.000 0.960 61 T HN 0.469 nan 8.240 nan 0.000 0.448 62 L N 2.442 123.538 121.223 -0.211 0.000 2.371 62 L HA 0.671 5.011 4.340 0.001 0.000 0.262 62 L C -1.333 175.304 176.870 -0.389 0.000 1.006 62 L CA -1.097 53.647 54.840 -0.159 0.000 0.818 62 L CB 1.977 44.013 42.059 -0.038 0.000 1.354 62 L HN 0.640 nan 8.230 nan 0.000 0.415 63 Y N -0.271 120.083 120.300 0.089 0.000 2.633 63 Y HA 0.532 5.082 4.550 0.001 0.000 0.339 63 Y C -0.719 175.249 175.900 0.114 0.000 1.045 63 Y CA -0.778 57.395 58.100 0.121 0.000 1.098 63 Y CB 1.485 40.051 38.460 0.177 0.000 1.296 63 Y HN 0.418 nan 8.280 nan 0.000 0.494 64 Q N 0.077 120.040 119.800 0.271 0.000 2.698 64 Q HA -0.133 4.207 4.340 0.001 0.000 0.196 64 Q C 0.851 176.864 176.000 0.022 0.000 1.408 64 Q CA 0.591 56.472 55.803 0.130 0.000 0.519 64 Q CB -0.914 27.896 28.738 0.120 0.000 0.672 64 Q HN 1.004 nan 8.270 nan 0.000 0.319 65 S N 1.203 116.892 115.700 -0.018 0.000 2.383 65 S HA -0.172 4.299 4.470 0.001 0.000 0.229 65 S C 1.109 175.648 174.600 -0.103 0.000 1.030 65 S CA 1.514 59.657 58.200 -0.094 0.000 1.002 65 S CB 0.072 63.217 63.200 -0.091 0.000 0.829 65 S HN 0.631 nan 8.310 nan 0.000 0.467 66 N N 1.896 120.564 118.700 -0.053 0.000 2.376 66 N HA 0.206 4.947 4.740 0.001 0.000 0.177 66 N C 1.892 177.353 175.510 -0.082 0.000 1.024 66 N CA 1.027 54.048 53.050 -0.048 0.000 0.893 66 N CB -0.457 38.030 38.487 0.001 0.000 0.980 66 N HN 0.621 nan 8.380 nan 0.000 0.439 67 A N 1.199 123.986 122.820 -0.056 0.000 1.968 67 A HA 0.016 4.336 4.320 0.001 0.000 0.217 67 A C 2.235 179.758 177.584 -0.102 0.000 1.169 67 A CA 0.579 52.586 52.037 -0.051 0.000 0.638 67 A CB -0.401 18.605 19.000 0.011 0.000 0.812 67 A HN 0.127 nan 8.150 nan 0.000 0.446 68 I N -0.416 120.053 120.570 -0.168 0.000 2.202 68 I HA -0.247 3.923 4.170 0.001 0.000 0.242 68 I C 2.383 178.282 176.117 -0.363 0.000 1.091 68 I CA 1.046 62.146 61.300 -0.332 0.000 1.368 68 I CB -0.324 37.389 38.000 -0.478 0.000 1.058 68 I HN 0.278 nan 8.210 nan 0.000 0.410 69 L N 0.210 121.248 121.223 -0.309 0.000 2.042 69 L HA -0.227 4.114 4.340 0.001 0.000 0.210 69 L C 2.794 179.414 176.870 -0.416 0.000 1.076 69 L CA 1.534 56.202 54.840 -0.286 0.000 0.749 69 L CB -0.504 41.487 42.059 -0.113 0.000 0.893 69 L HN 0.184 nan 8.230 nan 0.000 0.432 70 R N -1.427 118.773 120.500 -0.501 0.000 2.115 70 R HA -0.193 4.148 4.340 0.001 0.000 0.230 70 R C 2.267 178.428 176.300 -0.230 0.000 1.111 70 R CA 1.310 57.029 56.100 -0.635 0.000 0.976 70 R CB -0.420 29.672 30.300 -0.347 0.000 0.870 70 R HN 0.402 nan 8.270 nan 0.000 0.445 71 H N 0.974 119.911 119.070 -0.221 0.000 2.299 71 H HA -0.027 4.530 4.556 0.001 0.000 0.302 71 H C 1.883 177.137 175.328 -0.124 0.000 1.078 71 H CA 1.592 57.564 56.048 -0.126 0.000 1.323 71 H CB -0.208 29.489 29.762 -0.109 0.000 1.381 71 H HN 0.029 nan 8.280 nan 0.000 0.498 72 L N -0.402 120.619 121.223 -0.336 0.000 2.083 72 L HA -0.093 4.248 4.340 0.001 0.000 0.209 72 L C 2.830 179.553 176.870 -0.245 0.000 1.083 72 L CA 1.149 55.773 54.840 -0.360 0.000 0.752 72 L CB -0.815 41.005 42.059 -0.398 0.000 0.899 72 L HN 0.528 nan 8.230 nan 0.000 0.433 73 G N -0.366 108.318 108.800 -0.194 0.000 2.418 73 G HA2 -0.290 3.670 3.960 0.001 0.000 0.217 73 G HA3 -0.290 3.670 3.960 0.001 0.000 0.217 73 G C 1.764 176.720 174.900 0.094 0.000 1.158 73 G CA 0.774 45.852 45.100 -0.037 0.000 0.771 73 G HN 0.242 nan 8.290 nan 0.000 0.545 74 R N 0.616 121.166 120.500 0.082 0.000 2.062 74 R HA -0.044 4.297 4.340 0.001 0.000 0.229 74 R C 3.008 179.277 176.300 -0.051 0.000 1.128 74 R CA 1.716 57.848 56.100 0.054 0.000 0.960 74 R CB -0.176 30.114 30.300 -0.017 0.000 0.855 74 R HN 0.455 nan 8.270 nan 0.000 0.432 75 S N -0.044 115.555 115.700 -0.169 0.000 2.428 75 S HA -0.025 4.446 4.470 0.001 0.000 0.230 75 S C 1.600 176.163 174.600 -0.061 0.000 1.014 75 S CA 0.662 58.782 58.200 -0.134 0.000 0.957 75 S CB -0.021 63.043 63.200 -0.227 0.000 0.784 75 S HN 0.314 nan 8.310 nan 0.000 0.499 76 L N 1.149 122.336 121.223 -0.061 0.000 2.700 76 L HA 0.394 4.735 4.340 0.001 0.000 0.234 76 L C 1.396 178.266 176.870 -0.001 0.000 1.156 76 L CA 0.128 54.953 54.840 -0.025 0.000 0.946 76 L CB -0.456 41.572 42.059 -0.052 0.000 1.216 76 L HN 0.524 nan 8.230 nan 0.000 0.493 77 G N 1.086 109.897 108.800 0.018 0.000 2.246 77 G HA2 -0.243 3.718 3.960 0.001 0.000 0.273 77 G HA3 -0.243 3.718 3.960 0.001 0.000 0.273 77 G C 0.053 174.989 174.900 0.061 0.000 1.055 77 G CA -0.176 44.949 45.100 0.042 0.000 0.851 77 G HN 0.159 nan 8.290 nan 0.000 0.500 78 L N -0.330 120.949 121.223 0.093 0.000 3.096 78 L HA 0.451 4.792 4.340 0.001 0.000 0.247 78 L C 0.247 177.248 176.870 0.218 0.000 1.321 78 L CA -0.844 54.057 54.840 0.103 0.000 1.044 78 L CB -0.758 41.358 42.059 0.095 0.000 1.434 78 L HN 0.324 nan 8.230 nan 0.000 0.533 79 Y N 0.177 120.546 120.300 0.115 0.000 2.666 79 Y HA 0.553 5.103 4.550 0.001 0.000 0.264 79 Y C 1.062 177.021 175.900 0.098 0.000 1.054 79 Y CA -0.424 57.785 58.100 0.181 0.000 1.121 79 Y CB 0.637 39.171 38.460 0.124 0.000 1.190 79 Y HN 0.408 nan 8.280 nan 0.000 0.587 80 G N 0.957 109.887 108.800 0.216 0.000 2.796 80 G HA2 -0.254 3.707 3.960 0.001 0.000 0.571 80 G HA3 -0.254 3.707 3.960 0.001 0.000 0.571 80 G C 0.465 175.423 174.900 0.097 0.000 1.370 80 G CA -0.146 45.037 45.100 0.138 0.000 0.856 80 G HN 0.284 nan 8.290 nan 0.000 0.538 81 K N 0.331 120.772 120.400 0.068 0.000 2.308 81 K HA 0.127 4.447 4.320 0.001 0.000 0.197 81 K C 0.980 177.602 176.600 0.037 0.000 1.049 81 K CA 1.264 57.579 56.287 0.046 0.000 0.991 81 K CB 0.104 32.627 32.500 0.038 0.000 0.836 81 K HN 0.779 nan 8.250 nan 0.000 0.500 82 N N -1.968 116.758 118.700 0.043 0.000 3.243 82 N HA 0.030 4.771 4.740 0.001 0.000 0.280 82 N C 0.074 175.603 175.510 0.033 0.000 1.545 82 N CA -0.748 52.319 53.050 0.029 0.000 0.854 82 N CB 0.487 38.989 38.487 0.025 0.000 1.612 82 N HN -0.308 nan 8.380 nan 0.000 0.577 83 Q N -0.579 119.232 119.800 0.019 0.000 2.119 83 Q HA -0.028 4.312 4.340 0.001 0.000 0.201 83 Q C 1.679 177.702 176.000 0.039 0.000 0.972 83 Q CA 1.254 57.068 55.803 0.019 0.000 0.847 83 Q CB -0.048 28.694 28.738 0.007 0.000 0.903 83 Q HN 0.540 nan 8.270 nan 0.000 0.433 84 R N 0.892 121.414 120.500 0.037 0.000 2.081 84 R HA -0.163 4.177 4.340 0.001 0.000 0.235 84 R C 1.873 178.207 176.300 0.056 0.000 1.131 84 R CA 1.499 57.623 56.100 0.040 0.000 0.960 84 R CB 0.102 30.419 30.300 0.030 0.000 0.856 84 R HN 0.274 nan 8.270 nan 0.000 0.436 85 E N -0.255 119.984 120.200 0.065 0.000 2.051 85 E HA -0.201 4.149 4.350 0.001 0.000 0.192 85 E C 1.977 178.660 176.600 0.138 0.000 0.991 85 E CA 1.160 57.610 56.400 0.083 0.000 0.799 85 E CB -0.144 29.605 29.700 0.082 0.000 0.748 85 E HN 0.456 nan 8.360 nan 0.000 0.449 86 A N 1.575 124.504 122.820 0.182 0.000 1.908 86 A HA -0.188 4.133 4.320 0.001 0.000 0.218 86 A C 2.396 180.148 177.584 0.280 0.000 1.181 86 A CA 1.934 54.165 52.037 0.323 0.000 0.627 86 A CB -0.678 18.412 19.000 0.149 0.000 0.818 86 A HN 0.309 nan 8.150 nan 0.000 0.445 87 A N -0.820 122.092 122.820 0.155 0.000 1.898 87 A HA -0.196 4.125 4.320 0.001 0.000 0.216 87 A C 2.118 179.765 177.584 0.106 0.000 1.181 87 A CA 1.615 53.725 52.037 0.122 0.000 0.620 87 A CB -0.578 18.466 19.000 0.073 0.000 0.819 87 A HN 0.661 nan 8.150 nan 0.000 0.442 88 Q N -0.975 118.873 119.800 0.080 0.000 2.124 88 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 88 Q C 2.155 178.176 176.000 0.034 0.000 0.977 88 Q CA 1.665 57.496 55.803 0.047 0.000 0.850 88 Q CB -0.289 28.467 28.738 0.030 0.000 0.901 88 Q HN 0.715 nan 8.270 nan 0.000 0.429 89 M N 0.392 120.019 119.600 0.045 0.000 2.175 89 M HA -0.164 4.316 4.480 0.001 0.000 0.264 89 M C 1.283 177.585 176.300 0.004 0.000 1.063 89 M CA 1.095 56.354 55.300 -0.069 0.000 1.119 89 M CB -0.050 32.474 32.600 -0.127 0.000 1.377 89 M HN 0.080 nan 8.290 nan 0.000 0.415 90 D N 0.279 120.791 120.400 0.186 0.000 2.144 90 D HA -0.173 4.468 4.640 0.001 0.000 0.199 90 D C 1.850 178.221 176.300 0.119 0.000 0.984 90 D CA 1.233 55.365 54.000 0.220 0.000 0.834 90 D CB -0.278 40.666 40.800 0.240 0.000 0.955 90 D HN 0.377 nan 8.370 nan 0.000 0.465 91 M N 0.387 120.034 119.600 0.080 0.000 2.080 91 M HA -0.178 4.303 4.480 0.001 0.000 0.260 91 M C 1.909 178.236 176.300 0.045 0.000 1.068 91 M CA 1.310 56.639 55.300 0.048 0.000 1.109 91 M CB 0.045 32.661 32.600 0.027 0.000 1.342 91 M HN -0.157 nan 8.290 nan 0.000 0.405 92 V N 1.148 121.084 119.914 0.036 0.000 2.261 92 V HA -0.296 3.824 4.120 0.001 0.000 0.246 92 V C 2.087 178.235 176.094 0.089 0.000 1.047 92 V CA 2.400 64.747 62.300 0.079 0.000 1.015 92 V CB -1.189 30.640 31.823 0.009 0.000 0.642 92 V HN 0.601 nan 8.190 nan 0.000 0.446 93 N N 0.131 118.838 118.700 0.012 0.000 2.166 93 N HA -0.177 4.564 4.740 0.001 0.000 0.186 93 N C 1.435 176.996 175.510 0.086 0.000 1.019 93 N CA 1.501 54.572 53.050 0.034 0.000 0.856 93 N CB -0.183 38.373 38.487 0.116 0.000 0.993 93 N HN 0.450 nan 8.380 nan 0.000 0.426 94 D N -0.953 119.503 120.400 0.093 0.000 2.144 94 D HA -0.050 4.590 4.640 0.001 0.000 0.199 94 D C 1.861 178.212 176.300 0.085 0.000 0.984 94 D CA 1.247 55.295 54.000 0.080 0.000 0.834 94 D CB -0.813 40.027 40.800 0.067 0.000 0.955 94 D HN 0.426 nan 8.370 nan 0.000 0.465 95 G N 0.483 109.348 108.800 0.109 0.000 2.422 95 G HA2 -0.190 3.770 3.960 0.001 0.000 0.218 95 G HA3 -0.190 3.770 3.960 0.001 0.000 0.218 95 G C 1.838 176.903 174.900 0.275 0.000 1.146 95 G CA 0.627 45.817 45.100 0.151 0.000 0.769 95 G HN 0.226 nan 8.290 nan 0.000 0.547 96 V N 0.853 120.909 119.914 0.237 0.000 2.295 96 V HA -0.169 3.952 4.120 0.001 0.000 0.246 96 V C 2.707 178.839 176.094 0.064 0.000 1.049 96 V CA 2.324 64.668 62.300 0.073 0.000 1.024 96 V CB -0.322 31.464 31.823 -0.061 0.000 0.648 96 V HN 0.456 nan 8.190 nan 0.000 0.447 97 E N 0.631 120.871 120.200 0.067 0.000 2.085 97 E HA -0.246 4.105 4.350 0.001 0.000 0.194 97 E C 1.755 178.398 176.600 0.072 0.000 0.994 97 E CA 1.785 58.223 56.400 0.064 0.000 0.801 97 E CB -0.443 29.292 29.700 0.057 0.000 0.743 97 E HN 0.601 nan 8.360 nan 0.000 0.453 98 D N -0.473 119.969 120.400 0.069 0.000 2.104 98 D HA -0.153 4.487 4.640 0.001 0.000 0.194 98 D C 1.822 178.150 176.300 0.047 0.000 0.994 98 D CA 1.017 55.048 54.000 0.050 0.000 0.830 98 D CB -0.323 40.497 40.800 0.033 0.000 0.959 98 D HN 0.228 nan 8.370 nan 0.000 0.452 99 L N 0.597 121.854 121.223 0.057 0.000 2.156 99 L HA 0.017 4.357 4.340 0.001 0.000 0.208 99 L C 2.161 179.142 176.870 0.185 0.000 1.095 99 L CA 1.328 56.202 54.840 0.057 0.000 0.770 99 L CB -0.330 41.754 42.059 0.042 0.000 0.914 99 L HN -0.140 nan 8.230 nan 0.000 0.439 100 R N -0.698 119.896 120.500 0.157 0.000 2.081 100 R HA -0.130 4.211 4.340 0.001 0.000 0.235 100 R C 2.173 178.620 176.300 0.244 0.000 1.131 100 R CA 1.412 57.632 56.100 0.200 0.000 0.960 100 R CB -0.759 29.610 30.300 0.116 0.000 0.856 100 R HN 0.505 nan 8.270 nan 0.000 0.436 101 G N 0.961 109.862 108.800 0.169 0.000 2.440 101 G HA2 -0.284 3.676 3.960 0.001 0.000 0.218 101 G HA3 -0.284 3.676 3.960 0.001 0.000 0.218 101 G C 1.245 176.251 174.900 0.177 0.000 1.154 101 G CA 0.935 46.124 45.100 0.149 0.000 0.767 101 G HN 0.332 nan 8.290 nan 0.000 0.552 102 K N -0.823 119.698 120.400 0.202 0.000 2.057 102 K HA -0.097 4.223 4.320 0.001 0.000 0.207 102 K C 2.201 179.008 176.600 0.345 0.000 1.049 102 K CA 1.272 57.718 56.287 0.264 0.000 0.931 102 K CB -0.344 32.306 32.500 0.252 0.000 0.714 102 K HN 0.443 nan 8.250 nan 0.000 0.440 103 Y N 1.464 121.914 120.300 0.250 0.000 2.145 103 Y HA -0.252 4.299 4.550 0.001 0.000 0.286 103 Y C 1.985 177.890 175.900 0.008 0.000 1.145 103 Y CA 1.134 59.271 58.100 0.060 0.000 1.148 103 Y CB -0.290 38.247 38.460 0.128 0.000 0.981 103 Y HN -0.248 nan 8.280 nan 0.000 0.507 104 V N -0.088 119.932 119.914 0.175 0.000 2.287 104 V HA -0.360 3.761 4.120 0.001 0.000 0.248 104 V C 2.298 178.469 176.094 0.127 0.000 1.053 104 V CA 2.532 64.940 62.300 0.180 0.000 1.027 104 V CB -1.111 30.870 31.823 0.263 0.000 0.646 104 V HN 0.527 nan 8.190 nan 0.000 0.447 105 T N 0.329 114.941 114.554 0.097 0.000 2.720 105 T HA -0.215 4.135 4.350 0.001 0.000 0.268 105 T C 1.864 176.570 174.700 0.009 0.000 1.037 105 T CA 1.961 64.108 62.100 0.078 0.000 1.144 105 T CB -0.363 68.558 68.868 0.088 0.000 0.864 105 T HN 0.339 nan 8.240 nan 0.000 0.444 106 L N 0.699 121.869 121.223 -0.088 0.000 1.989 106 L HA -0.062 4.278 4.340 0.001 0.000 0.211 106 L C 2.109 178.881 176.870 -0.164 0.000 1.071 106 L CA 1.667 56.406 54.840 -0.168 0.000 0.749 106 L CB -0.659 41.140 42.059 -0.433 0.000 0.890 106 L HN 0.096 nan 8.230 nan 0.000 0.431 107 I N -1.135 119.223 120.570 -0.353 0.000 2.179 107 I HA -0.298 3.873 4.170 0.001 0.000 0.242 107 I C 2.092 177.956 176.117 -0.421 0.000 1.088 107 I CA 1.713 62.733 61.300 -0.467 0.000 1.357 107 I CB -0.721 36.772 38.000 -0.846 0.000 1.051 107 I HN 0.268 nan 8.210 nan 0.000 0.409 108 Y N -0.639 119.574 120.300 -0.145 0.000 2.490 108 Y HA -0.023 4.528 4.550 0.001 0.000 0.285 108 Y C 2.348 178.212 175.900 -0.059 0.000 1.117 108 Y CA 1.197 59.236 58.100 -0.102 0.000 1.262 108 Y CB -0.301 38.108 38.460 -0.085 0.000 1.043 108 Y HN 0.300 nan 8.280 nan 0.000 0.553 109 T N -4.734 109.871 114.554 0.085 0.000 2.958 109 T HA 0.202 4.553 4.350 0.001 0.000 0.256 109 T C 0.537 175.261 174.700 0.040 0.000 0.983 109 T CA 0.253 62.390 62.100 0.063 0.000 0.924 109 T CB -0.020 68.886 68.868 0.063 0.000 1.136 109 T HN 0.074 nan 8.240 nan 0.000 0.506 110 N N -0.024 118.695 118.700 0.032 0.000 2.550 110 N HA 0.216 4.956 4.740 0.001 0.000 0.277 110 N C -0.261 175.259 175.510 0.016 0.000 1.595 110 N CA -0.483 52.583 53.050 0.026 0.000 0.888 110 N CB -0.142 38.358 38.487 0.022 0.000 1.424 110 N HN 0.232 nan 8.380 nan 0.000 0.501 111 Y N 0.997 121.232 120.300 -0.108 0.000 2.133 111 Y HA -0.043 4.508 4.550 0.001 0.000 0.287 111 Y C 1.665 177.514 175.900 -0.085 0.000 1.134 111 Y CA 2.026 60.044 58.100 -0.136 0.000 1.133 111 Y CB 0.306 38.661 38.460 -0.174 0.000 0.987 111 Y HN 0.189 nan 8.280 nan 0.000 0.502 112 E N 0.007 120.221 120.200 0.023 0.000 2.106 112 E HA -0.164 4.187 4.350 0.001 0.000 0.192 112 E C 1.666 178.215 176.600 -0.085 0.000 0.984 112 E CA 1.828 58.200 56.400 -0.047 0.000 0.806 112 E CB -0.245 29.475 29.700 0.034 0.000 0.750 112 E HN 0.603 nan 8.360 nan 0.000 0.458 113 N N -1.269 117.401 118.700 -0.049 0.000 2.405 113 N HA 0.056 4.797 4.740 0.001 0.000 0.175 113 N C 1.371 176.857 175.510 -0.041 0.000 1.051 113 N CA 0.758 53.787 53.050 -0.036 0.000 0.899 113 N CB 0.555 39.036 38.487 -0.009 0.000 1.000 113 N HN 0.165 nan 8.380 nan 0.000 0.451 114 G N 0.142 108.907 108.800 -0.058 0.000 3.020 114 G HA2 -0.037 3.923 3.960 0.001 0.000 0.217 114 G HA3 -0.037 3.923 3.960 0.001 0.000 0.217 114 G C 1.211 176.087 174.900 -0.040 0.000 1.144 114 G CA -0.168 44.919 45.100 -0.022 0.000 0.760 114 G HN 0.091 nan 8.290 nan 0.000 0.548 115 K N 1.180 121.477 120.400 -0.173 0.000 2.009 115 K HA -0.149 4.172 4.320 0.001 0.000 0.210 115 K C 2.253 178.837 176.600 -0.028 0.000 1.049 115 K CA 1.423 57.586 56.287 -0.207 0.000 0.929 115 K CB -0.250 31.975 32.500 -0.458 0.000 0.714 115 K HN 0.294 nan 8.250 nan 0.000 0.440 116 N N 0.947 119.626 118.700 -0.035 0.000 2.043 116 N HA -0.205 4.535 4.740 0.001 0.000 0.193 116 N C 1.148 176.690 175.510 0.054 0.000 1.037 116 N CA 1.955 55.011 53.050 0.010 0.000 0.851 116 N CB -0.249 38.234 38.487 -0.006 0.000 1.027 116 N HN 0.204 nan 8.380 nan 0.000 0.422 117 D N -0.184 120.251 120.400 0.058 0.000 2.123 117 D HA -0.183 4.458 4.640 0.001 0.000 0.196 117 D C 1.722 178.092 176.300 0.118 0.000 0.992 117 D CA 0.891 54.935 54.000 0.074 0.000 0.833 117 D CB -0.700 40.141 40.800 0.069 0.000 0.954 117 D HN 0.421 nan 8.370 nan 0.000 0.455 118 Y N 1.535 121.857 120.300 0.038 0.000 2.114 118 Y HA -0.237 4.313 4.550 0.001 0.000 0.284 118 Y C 2.335 178.302 175.900 0.112 0.000 1.143 118 Y CA 1.285 59.436 58.100 0.086 0.000 1.135 118 Y CB -0.335 38.166 38.460 0.068 0.000 0.980 118 Y HN -0.209 nan 8.280 nan 0.000 0.499 119 V N 0.726 120.823 119.914 0.306 0.000 2.407 119 V HA -0.296 3.824 4.120 0.001 0.000 0.248 119 V C 2.354 178.511 176.094 0.107 0.000 1.055 119 V CA 2.239 64.673 62.300 0.225 0.000 1.049 119 V CB -0.632 31.303 31.823 0.186 0.000 0.662 119 V HN 0.343 nan 8.190 nan 0.000 0.455 120 K N 0.193 120.635 120.400 0.070 0.000 2.148 120 K HA -0.119 4.201 4.320 0.001 0.000 0.204 120 K C 2.044 178.642 176.600 -0.004 0.000 1.050 120 K CA 1.430 57.737 56.287 0.033 0.000 0.942 120 K CB -0.203 32.312 32.500 0.025 0.000 0.724 120 K HN 0.461 nan 8.250 nan 0.000 0.446 121 A N 0.626 123.424 122.820 -0.035 0.000 2.072 121 A HA -0.023 4.297 4.320 0.001 0.000 0.216 121 A C 1.836 179.316 177.584 -0.174 0.000 1.156 121 A CA 0.377 52.343 52.037 -0.118 0.000 0.701 121 A CB -0.296 18.639 19.000 -0.107 0.000 0.816 121 A HN 0.315 nan 8.150 nan 0.000 0.458 122 L N 0.605 121.777 121.223 -0.085 0.000 2.043 122 L HA -0.085 4.256 4.340 0.001 0.000 0.212 122 L C -0.785 176.081 176.870 -0.006 0.000 1.075 122 L CA 2.316 57.141 54.840 -0.025 0.000 0.752 122 L CB -1.145 40.952 42.059 0.063 0.000 0.891 122 L HN 0.156 nan 8.230 nan 0.000 0.432 123 P HA -0.130 nan 4.420 nan 0.000 0.216 123 P C 1.549 178.905 177.300 0.092 0.000 1.153 123 P CA 1.827 65.052 63.100 0.208 0.000 0.858 123 P CB -0.352 31.489 31.700 0.234 0.000 0.789 124 G N -1.690 107.061 108.800 -0.081 0.000 2.471 124 G HA2 -0.222 3.738 3.960 0.001 0.000 0.219 124 G HA3 -0.222 3.738 3.960 0.001 0.000 0.219 124 G C 1.013 175.770 174.900 -0.239 0.000 1.125 124 G CA 0.659 45.654 45.100 -0.175 0.000 0.775 124 G HN 0.398 nan 8.290 nan 0.000 0.548 125 H N -0.801 118.222 119.070 -0.078 0.000 2.544 125 H HA 0.299 4.855 4.556 0.001 0.000 0.269 125 H C 2.288 177.559 175.328 -0.095 0.000 0.970 125 H CA 0.033 56.023 56.048 -0.096 0.000 1.219 125 H CB 0.328 30.034 29.762 -0.093 0.000 1.421 125 H HN 0.228 nan 8.280 nan 0.000 0.555 126 L N 0.007 121.185 121.223 -0.076 0.000 2.354 126 L HA -0.006 4.335 4.340 0.001 0.000 0.212 126 L C 2.257 178.935 176.870 -0.319 0.000 1.091 126 L CA 0.322 55.024 54.840 -0.230 0.000 0.828 126 L CB 0.008 41.657 42.059 -0.682 0.000 0.973 126 L HN 0.069 nan 8.230 nan 0.000 0.461 127 K N 1.245 121.535 120.400 -0.183 0.000 2.127 127 K HA -0.178 4.142 4.320 0.001 0.000 0.208 127 K C -0.735 175.812 176.600 -0.089 0.000 1.047 127 K CA 1.775 58.085 56.287 0.039 0.000 0.927 127 K CB -1.153 31.418 32.500 0.119 0.000 0.716 127 K HN 0.119 nan 8.250 nan 0.000 0.450 128 P HA -0.106 nan 4.420 nan 0.000 0.216 128 P C 0.788 177.859 177.300 -0.382 0.000 1.150 128 P CA 1.256 64.129 63.100 -0.379 0.000 0.837 128 P CB -0.047 31.296 31.700 -0.595 0.000 0.786 129 F N -0.394 119.465 119.950 -0.152 0.000 2.206 129 F HA -0.063 4.464 4.527 0.001 0.000 0.298 129 F C 2.443 178.133 175.800 -0.185 0.000 1.090 129 F CA 0.985 58.867 58.000 -0.195 0.000 1.323 129 F CB -1.224 37.625 39.000 -0.252 0.000 1.028 129 F HN -0.073 nan 8.300 nan 0.000 0.492 130 E N 0.420 120.632 120.200 0.021 0.000 2.058 130 E HA -0.166 4.184 4.350 0.001 0.000 0.194 130 E C 2.093 178.705 176.600 0.021 0.000 0.997 130 E CA 2.163 58.597 56.400 0.057 0.000 0.801 130 E CB -0.489 29.352 29.700 0.235 0.000 0.746 130 E HN 0.231 nan 8.360 nan 0.000 0.450 131 T N 0.777 115.329 114.554 -0.003 0.000 2.746 131 T HA -0.118 4.233 4.350 0.001 0.000 0.267 131 T C 1.845 176.520 174.700 -0.040 0.000 1.039 131 T CA 1.337 63.422 62.100 -0.024 0.000 1.142 131 T CB -0.279 68.561 68.868 -0.046 0.000 0.866 131 T HN 0.114 nan 8.240 nan 0.000 0.444 132 L N 0.318 121.506 121.223 -0.058 0.000 2.017 132 L HA -0.069 4.271 4.340 0.001 0.000 0.208 132 L C 2.527 179.368 176.870 -0.048 0.000 1.073 132 L CA 1.198 56.007 54.840 -0.052 0.000 0.745 132 L CB -0.599 41.431 42.059 -0.047 0.000 0.894 132 L HN 0.244 nan 8.230 nan 0.000 0.432 133 L N -0.425 120.758 121.223 -0.068 0.000 2.046 133 L HA -0.219 4.121 4.340 0.001 0.000 0.208 133 L C 2.871 179.717 176.870 -0.040 0.000 1.077 133 L CA 1.659 56.453 54.840 -0.078 0.000 0.747 133 L CB -0.575 41.413 42.059 -0.118 0.000 0.896 133 L HN 0.421 nan 8.230 nan 0.000 0.432 134 S N -1.019 114.666 115.700 -0.025 0.000 2.419 134 S HA -0.232 4.239 4.470 0.001 0.000 0.233 134 S C 1.760 176.350 174.600 -0.016 0.000 1.016 134 S CA 0.891 59.082 58.200 -0.015 0.000 0.974 134 S CB -0.325 62.871 63.200 -0.007 0.000 0.786 134 S HN 0.506 nan 8.310 nan 0.000 0.492 135 Q N 1.076 120.864 119.800 -0.019 0.000 2.432 135 Q HA 0.193 4.533 4.340 0.001 0.000 0.205 135 Q C 0.493 176.486 176.000 -0.011 0.000 0.945 135 Q CA 0.182 55.976 55.803 -0.015 0.000 0.924 135 Q CB -0.091 28.637 28.738 -0.018 0.000 1.016 135 Q HN 0.676 nan 8.270 nan 0.000 0.503 136 N N 1.094 119.786 118.700 -0.014 0.000 2.678 136 N HA 0.034 4.774 4.740 0.001 0.000 0.231 136 N C -0.873 174.631 175.510 -0.009 0.000 1.038 136 N CA 0.017 53.064 53.050 -0.006 0.000 0.932 136 N CB 0.228 38.715 38.487 -0.001 0.000 1.176 136 N HN 0.074 nan 8.380 nan 0.000 0.511 137 Q N 1.662 121.458 119.800 -0.006 0.000 2.475 137 Q HA -0.195 4.146 4.340 0.001 0.000 0.280 137 Q C 0.690 176.680 176.000 -0.017 0.000 1.234 137 Q CA 0.598 56.395 55.803 -0.011 0.000 0.873 137 Q CB -1.637 27.093 28.738 -0.014 0.000 1.256 137 Q HN 1.006 nan 8.270 nan 0.000 0.475 138 G N -1.517 107.274 108.800 -0.015 0.000 2.203 138 G HA2 -0.151 3.810 3.960 0.001 0.000 0.263 138 G HA3 -0.151 3.810 3.960 0.001 0.000 0.263 138 G C 0.765 175.655 174.900 -0.017 0.000 1.012 138 G CA 0.867 45.959 45.100 -0.014 0.000 0.749 138 G HN 1.647 nan 8.290 nan 0.000 0.512 139 G N -0.371 108.415 108.800 -0.023 0.000 2.143 139 G HA2 -0.252 3.709 3.960 0.001 0.000 0.248 139 G HA3 -0.252 3.709 3.960 0.001 0.000 0.248 139 G C 1.073 175.955 174.900 -0.029 0.000 0.991 139 G CA 1.377 46.462 45.100 -0.025 0.000 0.689 139 G HN 1.774 nan 8.290 nan 0.000 0.522 140 K N -0.714 119.657 120.400 -0.047 0.000 2.400 140 K HA 0.686 5.006 4.320 0.001 0.000 0.194 140 K C 1.578 178.086 176.600 -0.153 0.000 1.033 140 K CA 0.973 57.216 56.287 -0.074 0.000 1.021 140 K CB 0.342 32.807 32.500 -0.059 0.000 0.808 140 K HN 0.757 nan 8.250 nan 0.000 0.505 141 A N 0.976 123.684 122.820 -0.185 0.000 3.411 141 A HA 0.597 4.917 4.320 0.001 0.000 0.197 141 A C -0.352 176.915 177.584 -0.528 0.000 1.630 141 A CA -0.598 51.198 52.037 -0.402 0.000 1.807 141 A CB -0.170 18.722 19.000 -0.180 0.000 1.519 141 A HN 0.106 nan 8.150 nan 0.000 0.502 142 F N -1.949 118.034 119.950 0.054 0.000 2.544 142 F HA 0.511 5.039 4.527 0.001 0.000 0.378 142 F C 1.226 177.060 175.800 0.057 0.000 1.112 142 F CA -0.327 57.729 58.000 0.094 0.000 1.115 142 F CB 0.561 39.563 39.000 0.003 0.000 1.436 142 F HN 0.322 nan 8.300 nan 0.000 0.496 143 I N 0.025 120.733 120.570 0.230 0.000 2.500 143 I HA 0.087 4.257 4.170 0.001 0.000 0.252 143 I C -0.130 175.998 176.117 0.017 0.000 1.142 143 I CA 1.105 62.410 61.300 0.009 0.000 1.451 143 I CB 0.154 38.111 38.000 -0.072 0.000 1.093 143 I HN 0.053 nan 8.210 nan 0.000 0.430 144 V N 1.139 121.079 119.914 0.044 0.000 2.638 144 V HA 0.741 4.861 4.120 0.001 0.000 0.306 144 V C 0.299 176.435 176.094 0.069 0.000 1.052 144 V CA -0.341 61.977 62.300 0.029 0.000 0.885 144 V CB 0.607 32.426 31.823 -0.007 0.000 0.999 144 V HN 0.578 nan 8.190 nan 0.000 0.424 145 G N 4.126 112.969 108.800 0.072 0.000 2.645 145 G HA2 -0.182 3.779 3.960 0.001 0.000 0.239 145 G HA3 -0.182 3.779 3.960 0.001 0.000 0.239 145 G C 0.129 175.121 174.900 0.154 0.000 1.331 145 G CA 0.330 45.482 45.100 0.086 0.000 0.890 145 G HN 1.017 nan 8.290 nan 0.000 0.572 146 D N -0.224 120.270 120.400 0.158 0.000 2.431 146 D HA 0.155 4.795 4.640 0.001 0.000 0.213 146 D C 0.602 177.106 176.300 0.340 0.000 1.130 146 D CA 0.309 54.454 54.000 0.242 0.000 0.834 146 D CB 0.611 41.492 40.800 0.134 0.000 0.985 146 D HN 0.617 nan 8.370 nan 0.000 0.504 147 Q N 0.693 120.578 119.800 0.141 0.000 2.394 147 Q HA 0.463 4.803 4.340 0.001 0.000 0.273 147 Q C -0.619 174.961 176.000 -0.699 0.000 1.089 147 Q CA -0.910 54.783 55.803 -0.185 0.000 0.812 147 Q CB 3.252 31.928 28.738 -0.103 0.000 1.353 147 Q HN 0.143 nan 8.270 nan 0.000 0.438 148 I N 1.501 121.287 120.570 -1.307 0.000 2.836 148 I HA 0.068 4.238 4.170 0.001 0.000 0.285 148 I C -0.227 175.604 176.117 -0.476 0.000 1.174 148 I CA 0.649 61.234 61.300 -1.192 0.000 1.405 148 I CB 0.532 37.888 38.000 -1.074 0.000 1.385 148 I HN 0.801 nan 8.210 nan 0.000 0.594 149 S N 4.877 120.358 115.700 -0.364 0.000 2.704 149 S HA 0.345 4.816 4.470 0.001 0.000 0.296 149 S C 0.552 175.073 174.600 -0.132 0.000 1.138 149 S CA -0.562 57.519 58.200 -0.199 0.000 0.875 149 S CB 1.066 64.097 63.200 -0.281 0.000 1.151 149 S HN 0.676 nan 8.310 nan 0.000 0.500 150 F N 0.457 120.354 119.950 -0.088 0.000 2.154 150 F HA 0.098 4.625 4.527 0.001 0.000 0.301 150 F C 2.230 178.008 175.800 -0.038 0.000 1.087 150 F CA 1.130 59.111 58.000 -0.032 0.000 1.274 150 F CB -1.216 37.649 39.000 -0.224 0.000 1.009 150 F HN 0.646 nan 8.300 nan 0.000 0.485 151 A N 0.585 122.716 122.820 -1.149 0.000 1.972 151 A HA -0.162 4.158 4.320 0.001 0.000 0.219 151 A C 2.017 179.395 177.584 -0.343 0.000 1.169 151 A CA 1.746 53.325 52.037 -0.763 0.000 0.635 151 A CB -1.004 17.498 19.000 -0.831 0.000 0.810 151 A HN 0.528 nan 8.150 nan 0.000 0.446 152 D N -1.181 119.029 120.400 -0.317 0.000 2.117 152 D HA -0.154 4.486 4.640 0.001 0.000 0.197 152 D C 1.587 177.722 176.300 -0.276 0.000 0.987 152 D CA 1.435 55.297 54.000 -0.231 0.000 0.829 152 D CB -0.237 40.355 40.800 -0.348 0.000 0.961 152 D HN 0.628 nan 8.370 nan 0.000 0.460 153 Y N 1.240 121.460 120.300 -0.132 0.000 2.242 153 Y HA -0.090 4.461 4.550 0.001 0.000 0.291 153 Y C 2.231 178.062 175.900 -0.114 0.000 1.137 153 Y CA 0.776 58.799 58.100 -0.127 0.000 1.181 153 Y CB -0.603 37.764 38.460 -0.156 0.000 0.989 153 Y HN 0.013 nan 8.280 nan 0.000 0.527 154 N N -0.045 118.670 118.700 0.025 0.000 2.171 154 N HA -0.173 4.568 4.740 0.001 0.000 0.184 154 N C 1.863 177.321 175.510 -0.086 0.000 1.021 154 N CA 0.714 53.747 53.050 -0.029 0.000 0.854 154 N CB -0.150 38.319 38.487 -0.030 0.000 0.994 154 N HN 0.203 nan 8.380 nan 0.000 0.426 155 L N 1.254 122.397 121.223 -0.134 0.000 2.083 155 L HA -0.076 4.265 4.340 0.001 0.000 0.209 155 L C 2.081 178.894 176.870 -0.096 0.000 1.083 155 L CA 1.163 55.878 54.840 -0.208 0.000 0.752 155 L CB -0.792 41.119 42.059 -0.246 0.000 0.899 155 L HN 0.231 nan 8.230 nan 0.000 0.433 156 L N -0.194 121.019 121.223 -0.018 0.000 1.994 156 L HA -0.233 4.107 4.340 0.001 0.000 0.208 156 L C 2.184 179.047 176.870 -0.011 0.000 1.071 156 L CA 2.338 57.171 54.840 -0.012 0.000 0.745 156 L CB -1.031 40.982 42.059 -0.077 0.000 0.892 156 L HN 0.484 nan 8.230 nan 0.000 0.431 157 D N -1.040 119.357 120.400 -0.004 0.000 2.104 157 D HA -0.266 4.375 4.640 0.001 0.000 0.194 157 D C 2.197 178.485 176.300 -0.020 0.000 0.994 157 D CA 1.678 55.685 54.000 0.011 0.000 0.830 157 D CB -0.207 40.602 40.800 0.014 0.000 0.959 157 D HN 0.314 nan 8.370 nan 0.000 0.452 158 L N 0.080 121.269 121.223 -0.058 0.000 2.012 158 L HA -0.127 4.213 4.340 0.001 0.000 0.210 158 L C 2.169 179.044 176.870 0.008 0.000 1.073 158 L CA 1.568 56.372 54.840 -0.060 0.000 0.748 158 L CB -0.426 41.544 42.059 -0.149 0.000 0.891 158 L HN 0.205 nan 8.230 nan 0.000 0.431 159 L N -1.448 119.742 121.223 -0.055 0.000 2.093 159 L HA -0.207 4.133 4.340 0.001 0.000 0.208 159 L C 2.475 179.378 176.870 0.054 0.000 1.085 159 L CA 1.023 55.851 54.840 -0.020 0.000 0.755 159 L CB -0.556 41.483 42.059 -0.034 0.000 0.904 159 L HN 0.310 nan 8.230 nan 0.000 0.435 160 L N 0.193 121.440 121.223 0.039 0.000 2.056 160 L HA -0.196 4.145 4.340 0.001 0.000 0.207 160 L C 2.563 179.462 176.870 0.049 0.000 1.078 160 L CA 1.358 56.230 54.840 0.054 0.000 0.749 160 L CB -0.460 41.637 42.059 0.063 0.000 0.901 160 L HN 0.344 nan 8.230 nan 0.000 0.433 161 I N -3.449 117.120 120.570 -0.000 0.000 2.546 161 I HA -0.213 3.957 4.170 0.001 0.000 0.255 161 I C 2.136 178.190 176.117 -0.105 0.000 1.163 161 I CA 1.377 62.625 61.300 -0.086 0.000 1.457 161 I CB -0.601 37.232 38.000 -0.278 0.000 1.092 161 I HN 0.187 nan 8.210 nan 0.000 0.434 162 H N 1.083 120.119 119.070 -0.057 0.000 2.462 162 H HA 0.016 4.572 4.556 0.001 0.000 0.292 162 H C 2.161 177.538 175.328 0.081 0.000 1.049 162 H CA 1.308 57.385 56.048 0.048 0.000 1.334 162 H CB -0.016 29.772 29.762 0.044 0.000 1.404 162 H HN 0.466 nan 8.280 nan 0.000 0.544 163 Q N -0.168 119.728 119.800 0.159 0.000 2.297 163 Q HA -0.076 4.264 4.340 0.001 0.000 0.204 163 Q C 2.033 178.093 176.000 0.100 0.000 0.962 163 Q CA 1.024 56.901 55.803 0.123 0.000 0.879 163 Q CB 0.324 29.119 28.738 0.095 0.000 0.947 163 Q HN 0.334 nan 8.270 nan 0.000 0.462 164 V N 0.899 120.863 119.914 0.084 0.000 2.407 164 V HA -0.209 3.911 4.120 0.001 0.000 0.245 164 V C 2.100 178.248 176.094 0.090 0.000 1.041 164 V CA 1.113 63.457 62.300 0.073 0.000 1.040 164 V CB -0.429 31.428 31.823 0.057 0.000 0.671 164 V HN 0.414 nan 8.190 nan 0.000 0.455 165 L N 0.180 121.466 121.223 0.105 0.000 2.017 165 L HA 0.032 4.372 4.340 0.001 0.000 0.208 165 L C 1.185 178.133 176.870 0.130 0.000 1.073 165 L CA 2.069 56.986 54.840 0.129 0.000 0.745 165 L CB -0.282 41.856 42.059 0.131 0.000 0.894 165 L HN 0.421 nan 8.230 nan 0.000 0.432 166 A N 0.492 123.403 122.820 0.153 0.000 2.815 166 A HA 0.539 4.860 4.320 0.001 0.000 0.318 166 A C -2.537 175.126 177.584 0.132 0.000 1.186 166 A CA -1.114 51.013 52.037 0.149 0.000 0.754 166 A CB 0.418 19.539 19.000 0.202 0.000 1.151 166 A HN 0.049 nan 8.150 nan 0.000 0.452 167 P HA 0.329 nan 4.420 nan 0.000 0.267 167 P C 1.147 178.500 177.300 0.088 0.000 1.205 167 P CA 1.856 65.008 63.100 0.088 0.000 0.765 167 P CB 0.923 32.664 31.700 0.069 0.000 0.828 168 G N 2.446 111.301 108.800 0.091 0.000 2.159 168 G HA2 -0.355 3.605 3.960 0.001 0.000 0.256 168 G HA3 -0.355 3.605 3.960 0.001 0.000 0.256 168 G C 1.067 176.040 174.900 0.121 0.000 0.977 168 G CA 0.193 45.347 45.100 0.091 0.000 0.652 168 G HN 0.690 nan 8.290 nan 0.000 0.531 169 C N -0.678 118.711 119.300 0.148 0.000 2.432 169 C HA 0.422 4.882 4.460 0.001 0.000 0.282 169 C C 2.343 177.491 174.990 0.263 0.000 1.388 169 C CA 1.049 60.181 59.018 0.191 0.000 1.777 169 C CB -1.080 26.776 27.740 0.194 0.000 1.882 169 C HN 0.441 nan 8.230 nan 0.000 0.520 170 L N 0.926 122.283 121.223 0.223 0.000 2.592 170 L HA 0.115 4.456 4.340 0.001 0.000 0.227 170 L C 1.738 178.757 176.870 0.248 0.000 1.127 170 L CA 0.261 55.280 54.840 0.299 0.000 0.884 170 L CB -0.553 41.615 42.059 0.181 0.000 1.065 170 L HN 0.193 nan 8.230 nan 0.000 0.457 171 D N 1.053 121.543 120.400 0.150 0.000 2.158 171 D HA -0.202 4.438 4.640 0.001 0.000 0.197 171 D C 1.410 177.703 176.300 -0.013 0.000 0.995 171 D CA 1.486 55.524 54.000 0.063 0.000 0.846 171 D CB -0.099 40.722 40.800 0.036 0.000 0.941 171 D HN 0.323 nan 8.370 nan 0.000 0.456 172 N N -1.237 117.395 118.700 -0.113 0.000 2.383 172 N HA 0.063 4.803 4.740 0.001 0.000 0.192 172 N C -0.566 174.570 175.510 -0.623 0.000 1.141 172 N CA -0.063 52.761 53.050 -0.377 0.000 0.851 172 N CB 0.246 38.428 38.487 -0.509 0.000 0.976 172 N HN 0.012 nan 8.380 nan 0.000 0.465 173 F N 0.459 120.416 119.950 0.011 0.000 2.371 173 F HA 0.344 4.872 4.527 0.001 0.000 0.343 173 F C -1.570 174.237 175.800 0.011 0.000 1.150 173 F CA -2.237 55.768 58.000 0.009 0.000 1.220 173 F CB 1.436 40.446 39.000 0.015 0.000 1.475 173 F HN -0.065 nan 8.300 nan 0.000 0.521 174 P HA -0.169 nan 4.420 nan 0.000 0.217 174 P C 1.593 178.944 177.300 0.083 0.000 1.150 174 P CA 1.458 64.600 63.100 0.070 0.000 0.832 174 P CB 0.604 32.318 31.700 0.023 0.000 0.787 175 L N -1.179 120.097 121.223 0.089 0.000 2.109 175 L HA -0.079 4.262 4.340 0.001 0.000 0.207 175 L C 2.878 179.802 176.870 0.089 0.000 1.086 175 L CA 1.004 55.886 54.840 0.069 0.000 0.760 175 L CB -0.857 41.226 42.059 0.040 0.000 0.910 175 L HN -0.109 nan 8.230 nan 0.000 0.437 176 L N -0.967 120.317 121.223 0.101 0.000 2.093 176 L HA -0.155 4.186 4.340 0.001 0.000 0.208 176 L C 2.722 179.685 176.870 0.156 0.000 1.085 176 L CA 0.897 55.790 54.840 0.088 0.000 0.755 176 L CB -0.424 41.647 42.059 0.019 0.000 0.904 176 L HN 0.197 nan 8.230 nan 0.000 0.435 177 S N 0.181 115.965 115.700 0.140 0.000 2.356 177 S HA -0.192 4.278 4.470 0.001 0.000 0.223 177 S C 2.207 176.862 174.600 0.091 0.000 1.032 177 S CA 1.285 59.552 58.200 0.112 0.000 1.005 177 S CB -0.340 62.918 63.200 0.096 0.000 0.867 177 S HN 0.505 nan 8.310 nan 0.000 0.449 178 A N 0.576 123.448 122.820 0.088 0.000 1.902 178 A HA -0.109 4.211 4.320 0.001 0.000 0.217 178 A C 1.952 179.577 177.584 0.069 0.000 1.181 178 A CA 1.555 53.628 52.037 0.060 0.000 0.623 178 A CB -0.975 18.053 19.000 0.046 0.000 0.818 178 A HN 0.580 nan 8.150 nan 0.000 0.443 179 Y N 0.599 120.876 120.300 -0.039 0.000 2.128 179 Y HA -0.210 4.340 4.550 0.001 0.000 0.284 179 Y C 2.338 178.207 175.900 -0.052 0.000 1.154 179 Y CA 2.111 60.174 58.100 -0.062 0.000 1.149 179 Y CB -0.379 38.045 38.460 -0.060 0.000 0.976 179 Y HN 0.065 nan 8.280 nan 0.000 0.505 180 V N 0.483 120.425 119.914 0.046 0.000 2.295 180 V HA -0.339 3.782 4.120 0.001 0.000 0.246 180 V C 2.691 178.735 176.094 -0.083 0.000 1.049 180 V CA 1.866 64.135 62.300 -0.052 0.000 1.024 180 V CB -1.573 30.276 31.823 0.044 0.000 0.648 180 V HN 0.592 nan 8.190 nan 0.000 0.447 181 A N -0.176 122.623 122.820 -0.035 0.000 1.908 181 A HA -0.275 4.046 4.320 0.001 0.000 0.218 181 A C 2.422 179.967 177.584 -0.066 0.000 1.181 181 A CA 2.172 54.188 52.037 -0.034 0.000 0.627 181 A CB -0.586 18.408 19.000 -0.010 0.000 0.818 181 A HN 0.484 nan 8.150 nan 0.000 0.445 182 R N -0.943 119.497 120.500 -0.099 0.000 2.070 182 R HA -0.106 4.235 4.340 0.001 0.000 0.233 182 R C 1.921 178.135 176.300 -0.144 0.000 1.137 182 R CA 1.696 57.724 56.100 -0.121 0.000 0.945 182 R CB -0.392 29.815 30.300 -0.156 0.000 0.845 182 R HN 0.402 nan 8.270 nan 0.000 0.430 183 L N 0.521 121.600 121.223 -0.241 0.000 2.093 183 L HA -0.059 4.281 4.340 0.001 0.000 0.208 183 L C 2.396 179.196 176.870 -0.116 0.000 1.085 183 L CA 1.502 56.212 54.840 -0.216 0.000 0.755 183 L CB -0.386 41.429 42.059 -0.407 0.000 0.904 183 L HN 0.107 nan 8.230 nan 0.000 0.435 184 S N -0.571 115.069 115.700 -0.100 0.000 2.419 184 S HA -0.094 4.376 4.470 0.001 0.000 0.233 184 S C 1.936 176.526 174.600 -0.018 0.000 1.016 184 S CA 0.967 59.142 58.200 -0.040 0.000 0.974 184 S CB -0.319 62.864 63.200 -0.029 0.000 0.786 184 S HN 0.470 nan 8.310 nan 0.000 0.492 185 A N 1.139 123.943 122.820 -0.027 0.000 2.238 185 A HA 0.168 4.488 4.320 0.001 0.000 0.208 185 A C 0.819 178.404 177.584 0.002 0.000 1.177 185 A CA -0.135 51.896 52.037 -0.010 0.000 0.804 185 A CB -0.109 18.882 19.000 -0.015 0.000 0.823 185 A HN 0.330 nan 8.150 nan 0.000 0.482 186 R N 0.896 121.399 120.500 0.005 0.000 2.484 186 R HA 0.103 4.444 4.340 0.001 0.000 0.293 186 R C -1.463 174.860 176.300 0.039 0.000 1.023 186 R CA -1.076 55.040 56.100 0.027 0.000 1.037 186 R CB 0.503 30.826 30.300 0.040 0.000 0.951 186 R HN 0.240 nan 8.270 nan 0.000 0.418 187 P HA -0.200 nan 4.420 nan 0.000 0.216 187 P C 0.254 177.589 177.300 0.058 0.000 1.150 187 P CA 1.504 64.629 63.100 0.042 0.000 0.837 187 P CB 0.246 31.968 31.700 0.036 0.000 0.786 188 K N -0.749 119.692 120.400 0.068 0.000 2.217 188 K HA 0.027 4.348 4.320 0.001 0.000 0.202 188 K C 2.294 178.965 176.600 0.119 0.000 1.051 188 K CA 0.774 57.114 56.287 0.089 0.000 0.952 188 K CB -0.286 32.260 32.500 0.077 0.000 0.736 188 K HN 0.183 nan 8.250 nan 0.000 0.453 189 I N 0.820 121.453 120.570 0.105 0.000 2.333 189 I HA -0.221 3.949 4.170 0.001 0.000 0.246 189 I C 2.409 178.600 176.117 0.123 0.000 1.106 189 I CA 0.896 62.273 61.300 0.128 0.000 1.411 189 I CB -0.121 37.933 38.000 0.090 0.000 1.082 189 I HN 0.088 nan 8.210 nan 0.000 0.420 190 K N 1.326 121.770 120.400 0.073 0.000 2.059 190 K HA -0.261 4.059 4.320 0.001 0.000 0.212 190 K C 2.172 178.802 176.600 0.050 0.000 1.050 190 K CA 1.901 58.216 56.287 0.046 0.000 0.927 190 K CB -0.149 32.371 32.500 0.033 0.000 0.714 190 K HN 0.325 nan 8.250 nan 0.000 0.447 191 A N 0.417 123.281 122.820 0.074 0.000 1.902 191 A HA -0.171 4.149 4.320 0.001 0.000 0.217 191 A C 2.001 179.632 177.584 0.078 0.000 1.181 191 A CA 1.410 53.489 52.037 0.070 0.000 0.623 191 A CB -0.776 18.274 19.000 0.083 0.000 0.818 191 A HN 0.507 nan 8.150 nan 0.000 0.443 192 F N 0.671 120.621 119.950 0.001 0.000 2.134 192 F HA -0.084 4.444 4.527 0.001 0.000 0.299 192 F C 1.793 177.534 175.800 -0.098 0.000 1.097 192 F CA 1.557 59.554 58.000 -0.004 0.000 1.264 192 F CB -0.182 38.826 39.000 0.014 0.000 1.001 192 F HN 0.119 nan 8.300 nan 0.000 0.479 193 L N -0.106 121.000 121.223 -0.195 0.000 2.376 193 L HA -0.102 4.239 4.340 0.001 0.000 0.219 193 L C 2.056 178.838 176.870 -0.146 0.000 1.133 193 L CA 1.198 55.801 54.840 -0.395 0.000 0.816 193 L CB -0.793 41.165 42.059 -0.169 0.000 0.933 193 L HN 0.296 nan 8.230 nan 0.000 0.449 194 S N -1.993 113.660 115.700 -0.079 0.000 2.540 194 S HA 0.046 4.517 4.470 0.001 0.000 0.218 194 S C 0.931 175.510 174.600 -0.035 0.000 0.977 194 S CA -0.293 57.895 58.200 -0.021 0.000 0.918 194 S CB -0.126 63.071 63.200 -0.005 0.000 0.806 194 S HN 0.360 nan 8.310 nan 0.000 0.496 195 S N 2.811 118.454 115.700 -0.095 0.000 2.562 195 S HA 0.241 4.712 4.470 0.001 0.000 0.281 195 S C -1.196 173.367 174.600 -0.060 0.000 1.333 195 S CA -0.894 57.257 58.200 -0.082 0.000 1.052 195 S CB 0.737 63.862 63.200 -0.125 0.000 0.884 195 S HN 0.136 nan 8.310 nan 0.000 0.506 196 P HA -0.103 nan 4.420 nan 0.000 0.218 196 P C 0.909 178.187 177.300 -0.037 0.000 1.148 196 P CA 1.198 64.279 63.100 -0.031 0.000 0.822 196 P CB 0.043 31.731 31.700 -0.021 0.000 0.784 197 E N -0.764 119.416 120.200 -0.033 0.000 2.058 197 E HA -0.223 4.128 4.350 0.001 0.000 0.194 197 E C 2.207 178.797 176.600 -0.016 0.000 0.997 197 E CA 1.455 57.852 56.400 -0.005 0.000 0.801 197 E CB -1.298 28.419 29.700 0.028 0.000 0.746 197 E HN 0.480 nan 8.360 nan 0.000 0.450 198 H N -0.215 118.725 119.070 -0.216 0.000 2.333 198 H HA 0.002 4.559 4.556 0.001 0.000 0.302 198 H C 1.855 177.106 175.328 -0.128 0.000 1.075 198 H CA 1.606 57.498 56.048 -0.260 0.000 1.348 198 H CB -0.213 29.143 29.762 -0.677 0.000 1.393 198 H HN 0.013 nan 8.280 nan 0.000 0.509 199 V N 0.876 120.678 119.914 -0.188 0.000 2.490 199 V HA -0.235 3.886 4.120 0.001 0.000 0.250 199 V C 1.541 177.543 176.094 -0.153 0.000 1.061 199 V CA 2.258 64.453 62.300 -0.175 0.000 1.064 199 V CB -0.517 31.283 31.823 -0.038 0.000 0.670 199 V HN 0.561 nan 8.190 nan 0.000 0.461 200 N N -0.834 117.802 118.700 -0.105 0.000 2.412 200 N HA 0.030 4.770 4.740 0.001 0.000 0.184 200 N C 0.953 176.425 175.510 -0.065 0.000 1.101 200 N CA -0.198 52.811 53.050 -0.067 0.000 0.881 200 N CB 0.223 38.688 38.487 -0.037 0.000 0.969 200 N HN 0.320 nan 8.380 nan 0.000 0.459 201 R N 2.372 122.818 120.500 -0.090 0.000 2.265 201 R HA 0.200 4.541 4.340 0.001 0.000 0.314 201 R C -2.444 173.814 176.300 -0.070 0.000 1.053 201 R CA -1.748 54.323 56.100 -0.047 0.000 0.931 201 R CB 0.698 30.992 30.300 -0.010 0.000 1.024 201 R HN -0.058 nan 8.270 nan 0.000 0.457 202 P HA -0.050 nan 4.420 nan 0.000 0.269 202 P C 0.580 177.872 177.300 -0.013 0.000 1.209 202 P CA 0.186 63.262 63.100 -0.040 0.000 0.776 202 P CB 0.771 32.447 31.700 -0.039 0.000 0.876 203 I N 1.165 121.728 120.570 -0.013 0.000 2.179 203 I HA -0.226 3.945 4.170 0.001 0.000 0.242 203 I C 0.939 177.104 176.117 0.078 0.000 1.088 203 I CA 1.673 62.997 61.300 0.039 0.000 1.357 203 I CB -0.422 37.604 38.000 0.043 0.000 1.051 203 I HN 0.466 nan 8.210 nan 0.000 0.409 204 N N -0.899 117.810 118.700 0.014 0.000 2.577 204 N HA 0.358 5.099 4.740 0.001 0.000 0.285 204 N C 0.659 176.161 175.510 -0.013 0.000 1.309 204 N CA -0.138 52.922 53.050 0.016 0.000 0.798 204 N CB 1.175 39.546 38.487 -0.194 0.000 1.463 204 N HN -0.064 nan 8.380 nan 0.000 0.518 205 G N -0.701 108.146 108.800 0.078 0.000 2.572 205 G HA2 -0.161 3.799 3.960 0.001 0.000 0.216 205 G HA3 -0.161 3.799 3.960 0.001 0.000 0.216 205 G C 0.434 175.320 174.900 -0.024 0.000 1.133 205 G CA 0.397 45.510 45.100 0.023 0.000 0.791 205 G HN 0.804 nan 8.290 nan 0.000 0.538 206 N N -1.478 117.160 118.700 -0.103 0.000 2.204 206 N HA 0.289 5.029 4.740 0.001 0.000 0.219 206 N C 1.398 176.791 175.510 -0.195 0.000 1.151 206 N CA 0.299 53.263 53.050 -0.143 0.000 0.867 206 N CB 0.445 38.817 38.487 -0.192 0.000 1.043 206 N HN 0.142 nan 8.380 nan 0.000 0.516 207 G N 0.937 109.625 108.800 -0.187 0.000 2.175 207 G HA2 -0.335 3.626 3.960 0.001 0.000 0.265 207 G HA3 -0.335 3.626 3.960 0.001 0.000 0.265 207 G C -0.218 174.519 174.900 -0.272 0.000 0.979 207 G CA 0.427 45.417 45.100 -0.184 0.000 0.663 207 G HN 0.445 nan 8.290 nan 0.000 0.533 208 K N 0.168 120.316 120.400 -0.419 0.000 2.118 208 K HA 0.676 4.996 4.320 0.001 0.000 0.254 208 K C 0.505 176.803 176.600 -0.502 0.000 0.961 208 K CA -0.247 55.657 56.287 -0.638 0.000 0.876 208 K CB 1.187 33.043 32.500 -1.073 0.000 1.077 208 K HN 0.664 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.552 119.800 -0.414 0.000 2.315 209 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 209 Q CA 0.000 55.723 55.803 -0.133 0.000 1.022 209 Q CB 0.000 28.699 28.738 -0.064 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481