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 3gl3_1_B DATA FIRST_RESID 29 DATA SEQUENCE LDKGDKAPDF ALPGKTGVVK LSDKTGSVVY LDFWASWCGP CRQSFPWXNQ DATA SEQUENCE XQAKYKAKGF QVVAVNLDAK TGDAXKFLAQ VPAEFTVAFD PKGQTPRLYG DATA SEQUENCE VKGXPTSFLI DRNGKVLLQH VGFRPADKEA LEQQILAALG G 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 29 L HA 0.000 nan 4.340 nan 0.000 0.249 29 L C 0.000 176.907 176.870 0.061 0.000 1.165 29 L CA 0.000 54.841 54.840 0.002 0.000 0.813 29 L CB 0.000 42.025 42.059 -0.056 0.000 0.961 30 D N 0.939 121.364 120.400 0.041 0.000 2.350 30 D HA 0.367 5.007 4.640 0.000 0.000 0.238 30 D C -0.653 175.685 176.300 0.064 0.000 0.989 30 D CA -0.681 53.352 54.000 0.056 0.000 0.921 30 D CB 2.295 43.115 40.800 0.033 0.000 1.297 30 D HN 0.343 nan 8.370 nan 0.000 0.490 31 K N 0.132 120.576 120.400 0.074 0.000 2.511 31 K HA 0.270 4.590 4.320 0.000 0.000 0.280 31 K C 1.014 177.644 176.600 0.050 0.000 1.008 31 K CA 0.766 57.098 56.287 0.075 0.000 1.050 31 K CB 0.355 32.896 32.500 0.068 0.000 0.889 31 K HN 0.730 nan 8.250 nan 0.000 0.484 32 G N 2.598 111.426 108.800 0.046 0.000 2.313 32 G HA2 -0.209 3.751 3.960 0.000 0.000 0.215 32 G HA3 -0.209 3.751 3.960 0.000 0.000 0.215 32 G C -0.230 174.678 174.900 0.013 0.000 1.023 32 G CA -0.240 44.876 45.100 0.028 0.000 0.626 32 G HN 0.637 nan 8.290 nan 0.000 0.503 33 D N 1.098 121.502 120.400 0.006 0.000 2.368 33 D HA 0.437 5.077 4.640 0.000 0.000 0.240 33 D C 0.642 176.920 176.300 -0.036 0.000 1.169 33 D CA 0.110 54.097 54.000 -0.021 0.000 0.906 33 D CB 0.828 41.606 40.800 -0.036 0.000 1.187 33 D HN 0.494 nan 8.370 nan 0.000 0.435 34 K N 0.556 120.923 120.400 -0.055 0.000 2.339 34 K HA 0.400 4.720 4.320 0.000 0.000 0.286 34 K C -0.634 175.893 176.600 -0.122 0.000 1.050 34 K CA -0.644 55.604 56.287 -0.064 0.000 0.956 34 K CB 0.550 33.016 32.500 -0.057 0.000 0.990 34 K HN 0.441 nan 8.250 nan 0.000 0.475 35 A N 6.288 129.042 122.820 -0.110 0.000 2.522 35 A HA 0.216 4.536 4.320 0.000 0.000 0.256 35 A C -2.231 175.242 177.584 -0.185 0.000 1.086 35 A CA -1.169 50.754 52.037 -0.190 0.000 0.763 35 A CB -0.326 18.686 19.000 0.021 0.000 1.024 35 A HN 0.594 nan 8.150 nan 0.000 0.502 36 P HA 0.072 nan 4.420 nan 0.000 0.265 36 P C -0.344 176.996 177.300 0.066 0.000 1.193 36 P CA 0.189 63.199 63.100 -0.149 0.000 0.765 36 P CB 0.554 32.121 31.700 -0.223 0.000 0.823 37 D N 2.289 122.693 120.400 0.007 0.000 2.354 37 D HA 0.506 5.146 4.640 0.000 0.000 0.247 37 D C -0.815 175.523 176.300 0.063 0.000 1.138 37 D CA -0.004 53.944 54.000 -0.087 0.000 0.958 37 D CB 0.317 41.052 40.800 -0.109 0.000 1.144 37 D HN 0.234 nan 8.370 nan 0.000 0.458 38 F N -0.741 119.250 119.950 0.068 0.000 2.713 38 F HA 0.742 5.269 4.527 0.000 0.000 0.311 38 F C -1.687 174.137 175.800 0.040 0.000 1.141 38 F CA -1.529 56.509 58.000 0.064 0.000 0.939 38 F CB 1.098 40.153 39.000 0.092 0.000 1.325 38 F HN 0.303 nan 8.300 nan 0.000 0.453 39 A N 2.753 125.795 122.820 0.371 0.000 2.545 39 A HA 0.760 5.080 4.320 0.000 0.000 0.300 39 A C -1.681 176.048 177.584 0.242 0.000 1.252 39 A CA -0.448 51.735 52.037 0.244 0.000 0.753 39 A CB 0.249 19.324 19.000 0.125 0.000 1.144 39 A HN 0.769 nan 8.150 nan 0.000 0.457 40 L N 3.289 124.676 121.223 0.273 0.000 2.330 40 L HA 0.608 4.948 4.340 0.000 0.000 0.271 40 L C -2.126 174.836 176.870 0.153 0.000 1.013 40 L CA -2.519 52.416 54.840 0.158 0.000 0.816 40 L CB 2.580 44.671 42.059 0.054 0.000 1.287 40 L HN 0.429 nan 8.230 nan 0.000 0.435 41 P HA 0.142 nan 4.420 nan 0.000 0.271 41 P C -0.590 176.891 177.300 0.301 0.000 1.218 41 P CA -0.016 63.198 63.100 0.190 0.000 0.780 41 P CB 1.296 33.095 31.700 0.164 0.000 0.901 42 G N 2.084 111.051 108.800 0.278 0.000 3.075 42 G HA2 0.380 4.340 3.960 0.000 0.000 0.253 42 G HA3 0.380 4.340 3.960 0.000 0.000 0.253 42 G C 0.711 175.856 174.900 0.408 0.000 1.353 42 G CA -0.602 44.701 45.100 0.339 0.000 1.051 42 G HN 0.401 nan 8.290 nan 0.000 0.553 43 K N -1.091 119.547 120.400 0.397 0.000 2.243 43 K HA 0.011 4.331 4.320 0.000 0.000 0.201 43 K C 1.814 178.501 176.600 0.145 0.000 1.051 43 K CA 1.715 58.172 56.287 0.284 0.000 0.970 43 K CB -0.680 31.992 32.500 0.287 0.000 0.755 43 K HN 0.435 nan 8.250 nan 0.000 0.465 44 T N -1.456 113.176 114.554 0.130 0.000 2.988 44 T HA 0.294 4.645 4.350 0.000 0.000 0.240 44 T C 1.447 176.191 174.700 0.073 0.000 1.014 44 T CA 0.545 62.695 62.100 0.082 0.000 1.155 44 T CB 0.153 69.061 68.868 0.067 0.000 0.872 44 T HN 0.398 nan 8.240 nan 0.000 0.440 45 G N 0.723 109.575 108.800 0.087 0.000 3.206 45 G HA2 0.485 4.445 3.960 0.000 0.000 0.146 45 G HA3 0.485 4.445 3.960 0.000 0.000 0.146 45 G C -1.478 173.478 174.900 0.093 0.000 1.214 45 G CA -0.262 44.883 45.100 0.075 0.000 1.297 45 G HN 0.273 nan 8.290 nan 0.000 0.659 46 V N 0.543 120.505 119.914 0.079 0.000 2.630 46 V HA 0.681 4.801 4.120 0.000 0.000 0.305 46 V C -0.368 175.779 176.094 0.089 0.000 1.046 46 V CA -0.593 61.762 62.300 0.091 0.000 0.934 46 V CB 1.709 33.578 31.823 0.076 0.000 1.003 46 V HN 0.451 nan 8.190 nan 0.000 0.451 47 V N 4.298 124.284 119.914 0.119 0.000 2.409 47 V HA 0.497 4.617 4.120 0.000 0.000 0.291 47 V C -0.261 175.917 176.094 0.140 0.000 1.020 47 V CA -0.826 61.546 62.300 0.120 0.000 0.848 47 V CB 1.574 33.484 31.823 0.145 0.000 0.990 47 V HN 0.831 nan 8.190 nan 0.000 0.430 48 K N 3.375 123.783 120.400 0.013 0.000 2.345 48 K HA 0.410 4.730 4.320 0.000 0.000 0.255 48 K C 0.435 176.852 176.600 -0.305 0.000 0.934 48 K CA -0.829 55.379 56.287 -0.131 0.000 0.801 48 K CB 2.572 35.023 32.500 -0.081 0.000 1.137 48 K HN 0.456 nan 8.250 nan 0.000 0.424 49 L N 2.953 123.744 121.223 -0.719 0.000 2.079 49 L HA -0.235 4.105 4.340 0.000 0.000 0.210 49 L C 2.049 178.741 176.870 -0.297 0.000 1.081 49 L CA 2.221 56.695 54.840 -0.609 0.000 0.752 49 L CB -0.508 41.040 42.059 -0.852 0.000 0.896 49 L HN 0.827 nan 8.230 nan 0.000 0.433 50 S N -1.515 114.035 115.700 -0.249 0.000 2.400 50 S HA -0.215 4.255 4.470 0.000 0.000 0.232 50 S C 1.644 176.183 174.600 -0.101 0.000 1.025 50 S CA 1.272 59.387 58.200 -0.141 0.000 0.993 50 S CB -0.886 62.248 63.200 -0.110 0.000 0.808 50 S HN 0.532 nan 8.310 nan 0.000 0.478 51 D N 1.581 121.921 120.400 -0.099 0.000 2.351 51 D HA 0.003 4.643 4.640 0.000 0.000 0.216 51 D C 1.320 177.583 176.300 -0.061 0.000 0.968 51 D CA 0.765 54.726 54.000 -0.065 0.000 0.899 51 D CB -0.079 40.691 40.800 -0.050 0.000 0.907 51 D HN 0.416 nan 8.370 nan 0.000 0.514 52 K N 0.676 121.027 120.400 -0.082 0.000 2.387 52 K HA 0.049 4.369 4.320 0.000 0.000 0.198 52 K C 0.535 177.101 176.600 -0.056 0.000 1.022 52 K CA 0.019 56.263 56.287 -0.072 0.000 1.128 52 K CB -0.117 32.327 32.500 -0.093 0.000 0.853 52 K HN 0.193 nan 8.250 nan 0.000 0.523 53 T N -1.477 113.045 114.554 -0.053 0.000 2.934 53 T HA 0.323 4.673 4.350 0.000 0.000 0.306 53 T C 1.294 175.981 174.700 -0.022 0.000 1.042 53 T CA 0.625 62.703 62.100 -0.036 0.000 1.145 53 T CB 1.142 69.989 68.868 -0.036 0.000 0.982 53 T HN 0.431 nan 8.240 nan 0.000 0.544 54 G N 1.948 110.742 108.800 -0.010 0.000 2.284 54 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 54 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 54 G C 0.271 175.177 174.900 0.010 0.000 1.009 54 G CA 0.019 45.119 45.100 -0.000 0.000 0.625 54 G HN 1.017 nan 8.290 nan 0.000 0.501 55 S N -0.189 115.514 115.700 0.004 0.000 2.549 55 S HA 0.655 5.125 4.470 0.000 0.000 0.297 55 S C 0.417 175.036 174.600 0.031 0.000 1.115 55 S CA -0.351 57.861 58.200 0.019 0.000 1.059 55 S CB 2.094 65.289 63.200 -0.008 0.000 1.046 55 S HN 0.733 nan 8.310 nan 0.000 0.506 56 V N 3.559 123.528 119.914 0.091 0.000 2.585 56 V HA 0.210 4.330 4.120 0.000 0.000 0.296 56 V C -0.105 176.036 176.094 0.079 0.000 1.035 56 V CA 0.051 62.435 62.300 0.141 0.000 1.084 56 V CB 1.023 32.994 31.823 0.247 0.000 0.953 56 V HN 0.611 nan 8.190 nan 0.000 0.483 57 V N 5.600 125.545 119.914 0.052 0.000 2.495 57 V HA 0.332 4.452 4.120 0.000 0.000 0.298 57 V C -0.905 175.226 176.094 0.062 0.000 1.031 57 V CA -0.789 61.480 62.300 -0.052 0.000 0.871 57 V CB 1.774 33.563 31.823 -0.056 0.000 0.988 57 V HN 0.740 nan 8.190 nan 0.000 0.432 58 Y N 5.725 125.925 120.300 -0.165 0.000 2.491 58 Y HA 0.617 5.167 4.550 0.000 0.000 0.334 58 Y C -0.557 175.276 175.900 -0.111 0.000 0.969 58 Y CA -0.773 57.312 58.100 -0.025 0.000 1.241 58 Y CB 1.262 39.736 38.460 0.025 0.000 1.105 58 Y HN 0.592 nan 8.280 nan 0.000 0.503 59 L N 6.070 127.124 121.223 -0.281 0.000 2.276 59 L HA 0.414 4.754 4.340 0.000 0.000 0.286 59 L C -1.019 175.592 176.870 -0.431 0.000 1.061 59 L CA 0.058 54.722 54.840 -0.294 0.000 0.807 59 L CB 0.988 42.946 42.059 -0.168 0.000 1.177 59 L HN 0.694 nan 8.230 nan 0.000 0.429 60 D N 3.363 123.498 120.400 -0.443 0.000 2.498 60 D HA 0.433 5.073 4.640 0.000 0.000 0.247 60 D C -1.558 174.540 176.300 -0.338 0.000 1.070 60 D CA -0.149 53.669 54.000 -0.302 0.000 0.842 60 D CB 1.010 41.697 40.800 -0.189 0.000 1.361 60 D HN 0.275 nan 8.370 nan 0.000 0.484 61 F N 4.486 124.475 119.950 0.066 0.000 2.375 61 F HA 0.483 5.010 4.527 -0.000 0.000 0.361 61 F C -0.321 175.552 175.800 0.123 0.000 1.117 61 F CA -0.707 57.320 58.000 0.045 0.000 1.037 61 F CB 0.796 39.790 39.000 -0.009 0.000 1.192 61 F HN 0.296 nan 8.300 nan 0.000 0.452 62 W N 2.264 123.556 121.300 -0.014 0.000 3.040 62 W HA 0.930 5.590 4.660 -0.000 0.000 0.344 62 W C -1.880 174.495 176.519 -0.240 0.000 1.201 62 W CA -1.975 55.304 57.345 -0.111 0.000 1.119 62 W CB 1.320 30.775 29.460 -0.009 0.000 1.478 62 W HN 0.663 nan 8.180 nan 0.000 0.586 63 A N 0.543 123.095 122.820 -0.446 0.000 2.574 63 A HA 0.469 4.789 4.320 0.000 0.000 0.297 63 A C 0.524 177.668 177.584 -0.733 0.000 1.062 63 A CA 0.086 51.629 52.037 -0.825 0.000 0.686 63 A CB 1.138 19.536 19.000 -1.004 0.000 1.285 63 A HN 1.006 nan 8.150 nan 0.000 0.403 64 S N 0.592 115.909 115.700 -0.639 0.000 2.442 64 S HA -0.147 4.323 4.470 0.000 0.000 0.236 64 S C 1.352 175.855 174.600 -0.161 0.000 1.007 64 S CA 1.605 59.516 58.200 -0.482 0.000 0.965 64 S CB -0.576 62.553 63.200 -0.119 0.000 0.773 64 S HN 1.179 nan 8.310 nan 0.000 0.504 65 W N 0.168 121.442 121.300 -0.043 0.000 3.047 65 W HA 0.404 5.064 4.660 -0.000 0.000 0.250 65 W C 0.429 176.970 176.519 0.038 0.000 1.314 65 W CA -0.771 56.584 57.345 0.017 0.000 1.540 65 W CB -1.064 28.399 29.460 0.006 0.000 1.127 65 W HN 0.278 nan 8.180 nan 0.000 0.679 66 C N 4.090 123.158 119.300 -0.386 0.000 2.322 66 C HA 0.475 4.935 4.460 0.000 0.000 0.343 66 C C 2.301 177.291 174.990 0.001 0.000 1.190 66 C CA 0.614 59.482 59.018 -0.250 0.000 1.704 66 C CB -0.442 26.926 27.740 -0.620 0.000 2.293 66 C HN 0.523 nan 8.230 nan 0.000 0.523 67 G N 6.774 115.650 108.800 0.127 0.000 2.513 67 G HA2 -0.178 3.782 3.960 0.000 0.000 0.219 67 G HA3 -0.178 3.782 3.960 0.000 0.000 0.219 67 G C -0.569 174.415 174.900 0.140 0.000 1.160 67 G CA 1.115 46.298 45.100 0.140 0.000 0.767 67 G HN 0.630 nan 8.290 nan 0.000 0.571 68 P HA -0.035 nan 4.420 nan 0.000 0.219 68 P C 1.753 179.162 177.300 0.182 0.000 1.146 68 P CA 0.847 64.067 63.100 0.201 0.000 0.808 68 P CB -0.143 31.686 31.700 0.216 0.000 0.779 69 C N -1.400 117.972 119.300 0.119 0.000 2.419 69 C HA -0.045 4.415 4.460 0.000 0.000 0.281 69 C C 2.642 177.744 174.990 0.187 0.000 1.336 69 C CA 0.529 59.627 59.018 0.134 0.000 1.770 69 C CB -1.580 26.195 27.740 0.059 0.000 1.929 69 C HN 0.182 nan 8.230 nan 0.000 0.509 70 R N 1.056 121.666 120.500 0.182 0.000 2.189 70 R HA -0.051 4.289 4.340 0.000 0.000 0.218 70 R C 2.019 178.423 176.300 0.173 0.000 1.074 70 R CA 1.409 57.613 56.100 0.173 0.000 0.991 70 R CB -0.402 29.988 30.300 0.150 0.000 0.883 70 R HN 0.622 nan 8.270 nan 0.000 0.457 71 Q N -1.227 118.694 119.800 0.201 0.000 2.259 71 Q HA 0.017 4.357 4.340 0.000 0.000 0.201 71 Q C 1.847 177.982 176.000 0.224 0.000 0.938 71 Q CA 1.222 57.176 55.803 0.252 0.000 0.872 71 Q CB 0.312 29.252 28.738 0.336 0.000 0.971 71 Q HN 0.441 nan 8.270 nan 0.000 0.494 72 S N -0.094 115.557 115.700 -0.082 0.000 2.423 72 S HA -0.102 4.368 4.470 0.000 0.000 0.231 72 S C 1.635 176.218 174.600 -0.029 0.000 1.014 72 S CA 0.569 58.386 58.200 -0.639 0.000 0.965 72 S CB -0.350 62.217 63.200 -1.055 0.000 0.785 72 S HN 0.175 nan 8.310 nan 0.000 0.495 73 F N 2.874 122.791 119.950 -0.056 0.000 2.075 73 F HA 0.171 4.698 4.527 0.000 0.000 0.297 73 F C -0.470 175.397 175.800 0.111 0.000 1.113 73 F CA 0.469 58.501 58.000 0.053 0.000 1.218 73 F CB -1.777 37.249 39.000 0.043 0.000 0.984 73 F HN 0.211 nan 8.300 nan 0.000 0.472 74 P HA -0.196 nan 4.420 nan 0.000 0.215 74 P C 0.483 177.890 177.300 0.179 0.000 1.153 74 P CA 1.207 64.421 63.100 0.190 0.000 0.853 74 P CB -0.155 31.649 31.700 0.173 0.000 0.788 81 A N 1.222 124.024 122.820 -0.029 0.000 1.929 81 A HA -0.044 4.276 4.320 0.000 0.000 0.216 81 A C 1.889 179.390 177.584 -0.139 0.000 1.176 81 A CA 1.672 53.671 52.037 -0.064 0.000 0.628 81 A CB -0.404 18.550 19.000 -0.077 0.000 0.816 81 A HN 0.303 nan 8.150 nan 0.000 0.444 82 K N -1.988 118.248 120.400 -0.274 0.000 2.155 82 K HA -0.092 4.228 4.320 0.000 0.000 0.203 82 K C 0.546 176.765 176.600 -0.634 0.000 1.052 82 K CA 1.270 57.239 56.287 -0.530 0.000 0.948 82 K CB -0.105 31.909 32.500 -0.810 0.000 0.728 82 K HN 0.542 nan 8.250 nan 0.000 0.448 83 Y N 0.150 120.388 120.300 -0.103 0.000 2.557 83 Y HA 0.130 4.680 4.550 0.000 0.000 0.247 83 Y C 1.309 177.274 175.900 0.107 0.000 1.164 83 Y CA -0.348 57.702 58.100 -0.084 0.000 1.218 83 Y CB 0.567 38.793 38.460 -0.391 0.000 1.210 83 Y HN 0.057 nan 8.280 nan 0.000 0.529 84 K N 0.762 121.295 120.400 0.223 0.000 2.097 84 K HA -0.095 4.225 4.320 0.000 0.000 0.206 84 K C 1.932 178.606 176.600 0.123 0.000 1.049 84 K CA 1.701 58.100 56.287 0.187 0.000 0.933 84 K CB -0.574 31.986 32.500 0.100 0.000 0.717 84 K HN 0.072 nan 8.250 nan 0.000 0.442 85 A N 1.222 124.091 122.820 0.083 0.000 2.070 85 A HA -0.086 4.234 4.320 0.000 0.000 0.220 85 A C 1.599 179.228 177.584 0.075 0.000 1.159 85 A CA 1.402 53.473 52.037 0.057 0.000 0.656 85 A CB -0.379 18.638 19.000 0.028 0.000 0.800 85 A HN 0.411 nan 8.150 nan 0.000 0.453 86 K N -0.966 119.504 120.400 0.117 0.000 2.417 86 K HA 0.271 4.591 4.320 0.000 0.000 0.196 86 K C 0.469 177.137 176.600 0.113 0.000 1.023 86 K CA 0.391 56.743 56.287 0.109 0.000 1.122 86 K CB -0.002 32.573 32.500 0.126 0.000 0.850 86 K HN 0.604 nan 8.250 nan 0.000 0.521 87 G N 2.401 111.277 108.800 0.126 0.000 2.643 87 G HA2 -0.252 3.708 3.960 0.000 0.000 0.280 87 G HA3 -0.252 3.708 3.960 0.000 0.000 0.280 87 G C -0.836 174.171 174.900 0.179 0.000 1.120 87 G CA -0.490 44.675 45.100 0.108 0.000 1.165 87 G HN 0.271 nan 8.290 nan 0.000 0.540 88 F N 1.210 121.173 119.950 0.021 0.000 2.569 88 F HA 0.738 5.265 4.527 -0.000 0.000 0.312 88 F C -0.516 175.290 175.800 0.011 0.000 1.109 88 F CA -0.877 57.133 58.000 0.016 0.000 0.919 88 F CB 1.852 40.874 39.000 0.037 0.000 1.211 88 F HN 0.280 nan 8.300 nan 0.000 0.446 89 Q N 4.823 124.094 119.800 -0.880 0.000 2.331 89 Q HA 0.513 4.853 4.340 0.000 0.000 0.272 89 Q C -1.577 173.933 176.000 -0.818 0.000 1.062 89 Q CA -1.108 54.293 55.803 -0.670 0.000 0.806 89 Q CB 3.186 31.750 28.738 -0.291 0.000 1.312 89 Q HN 0.509 nan 8.270 nan 0.000 0.431 90 V N 2.407 121.968 119.914 -0.589 0.000 2.439 90 V HA 0.375 4.495 4.120 0.000 0.000 0.282 90 V C -0.277 175.631 176.094 -0.310 0.000 1.039 90 V CA -0.483 61.530 62.300 -0.479 0.000 0.913 90 V CB 1.711 33.123 31.823 -0.685 0.000 0.983 90 V HN 0.499 nan 8.190 nan 0.000 0.460 91 V N 4.457 124.219 119.914 -0.255 0.000 2.409 91 V HA 0.673 4.793 4.120 0.000 0.000 0.290 91 V C 0.198 176.171 176.094 -0.201 0.000 1.017 91 V CA -0.542 61.670 62.300 -0.146 0.000 0.841 91 V CB 1.641 33.416 31.823 -0.081 0.000 1.003 91 V HN 0.942 nan 8.190 nan 0.000 0.426 92 A N 5.253 128.005 122.820 -0.114 0.000 2.322 92 A HA 0.718 5.038 4.320 0.000 0.000 0.327 92 A C -0.424 177.251 177.584 0.152 0.000 1.394 92 A CA -0.437 51.578 52.037 -0.036 0.000 0.921 92 A CB 0.788 19.717 19.000 -0.119 0.000 1.153 92 A HN 0.643 nan 8.150 nan 0.000 0.523 93 V N 4.742 124.585 119.914 -0.118 0.000 2.405 93 V HA 0.085 4.205 4.120 0.000 0.000 0.264 93 V C 0.721 176.621 176.094 -0.323 0.000 1.048 93 V CA -0.586 61.542 62.300 -0.287 0.000 0.966 93 V CB 0.582 32.034 31.823 -0.618 0.000 1.015 93 V HN 0.924 nan 8.190 nan 0.000 0.477 94 N N 4.953 123.342 118.700 -0.518 0.000 2.529 94 N HA 0.301 5.041 4.740 0.000 0.000 0.278 94 N C -0.047 175.146 175.510 -0.527 0.000 1.146 94 N CA -0.399 52.021 53.050 -1.051 0.000 0.980 94 N CB 1.521 39.377 38.487 -1.052 0.000 1.124 94 N HN 0.629 nan 8.380 nan 0.000 0.458 95 L N 1.550 122.459 121.223 -0.523 0.000 3.066 95 L HA 0.284 4.624 4.340 0.000 0.000 0.265 95 L C -0.005 176.782 176.870 -0.137 0.000 1.232 95 L CA -0.388 54.321 54.840 -0.219 0.000 1.031 95 L CB 0.168 42.162 42.059 -0.107 0.000 1.379 95 L HN 0.377 nan 8.230 nan 0.000 0.563 96 D N 0.995 121.272 120.400 -0.205 0.000 2.414 96 D HA 0.092 4.732 4.640 0.000 0.000 0.242 96 D C 1.087 177.388 176.300 0.001 0.000 1.129 96 D CA 0.413 54.377 54.000 -0.061 0.000 0.885 96 D CB 2.215 42.956 40.800 -0.099 0.000 1.198 96 D HN 0.174 nan 8.370 nan 0.000 0.437 97 A N 3.769 126.616 122.820 0.046 0.000 1.948 97 A HA -0.159 4.161 4.320 0.000 0.000 0.220 97 A C 0.845 178.434 177.584 0.008 0.000 1.177 97 A CA 1.440 53.493 52.037 0.026 0.000 0.636 97 A CB 0.154 19.170 19.000 0.027 0.000 0.815 97 A HN 0.293 nan 8.150 nan 0.000 0.449 98 K N -0.367 120.037 120.400 0.006 0.000 2.413 98 K HA 0.288 4.608 4.320 0.000 0.000 0.257 98 K C 0.958 177.540 176.600 -0.029 0.000 0.946 98 K CA 0.394 56.673 56.287 -0.013 0.000 0.823 98 K CB 1.437 33.934 32.500 -0.006 0.000 1.109 98 K HN 0.358 nan 8.250 nan 0.000 0.427 99 T N -1.119 113.389 114.554 -0.076 0.000 2.881 99 T HA -0.133 4.217 4.350 0.000 0.000 0.270 99 T C 1.836 176.449 174.700 -0.145 0.000 1.068 99 T CA 1.533 63.534 62.100 -0.166 0.000 1.131 99 T CB -0.140 68.470 68.868 -0.430 0.000 0.871 99 T HN 0.618 nan 8.240 nan 0.000 0.479 100 G N 1.499 110.240 108.800 -0.097 0.000 2.440 100 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 100 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 100 G C 1.419 176.324 174.900 0.009 0.000 1.154 100 G CA 1.006 46.075 45.100 -0.051 0.000 0.767 100 G HN 0.490 nan 8.290 nan 0.000 0.552 101 D N 1.085 121.500 120.400 0.026 0.000 2.144 101 D HA 0.079 4.719 4.640 0.000 0.000 0.200 101 D C 2.066 178.441 176.300 0.125 0.000 0.978 101 D CA 0.896 54.939 54.000 0.072 0.000 0.833 101 D CB -0.200 40.641 40.800 0.068 0.000 0.961 101 D HN 0.349 nan 8.370 nan 0.000 0.470 105 F N 3.314 123.318 119.950 0.090 0.000 2.095 105 F HA -0.061 4.466 4.527 0.000 0.000 0.298 105 F C 1.780 177.604 175.800 0.040 0.000 1.104 105 F CA 1.610 59.654 58.000 0.073 0.000 1.232 105 F CB -0.039 39.056 39.000 0.157 0.000 0.987 105 F HN -0.064 nan 8.300 nan 0.000 0.475 106 L N -0.158 121.240 121.223 0.291 0.000 2.275 106 L HA -0.130 4.210 4.340 0.000 0.000 0.215 106 L C 2.644 179.521 176.870 0.012 0.000 1.119 106 L CA 0.809 55.739 54.840 0.150 0.000 0.790 106 L CB -1.068 41.184 42.059 0.323 0.000 0.919 106 L HN 0.274 nan 8.230 nan 0.000 0.443 107 A N -0.540 122.294 122.820 0.023 0.000 2.014 107 A HA -0.159 4.161 4.320 0.000 0.000 0.218 107 A C 2.193 179.738 177.584 -0.064 0.000 1.163 107 A CA 1.132 53.165 52.037 -0.007 0.000 0.652 107 A CB -0.134 18.875 19.000 0.014 0.000 0.808 107 A HN 0.490 nan 8.150 nan 0.000 0.449 108 Q N -1.097 118.625 119.800 -0.130 0.000 2.349 108 Q HA 0.182 4.522 4.340 0.000 0.000 0.209 108 Q C -0.477 175.370 176.000 -0.255 0.000 0.920 108 Q CA 0.354 56.052 55.803 -0.175 0.000 0.901 108 Q CB 0.587 29.211 28.738 -0.190 0.000 1.021 108 Q HN 0.372 nan 8.270 nan 0.000 0.519 109 V N 3.155 122.830 119.914 -0.399 0.000 2.384 109 V HA 0.288 4.408 4.120 0.000 0.000 0.287 109 V C -2.383 173.585 176.094 -0.210 0.000 1.020 109 V CA -2.034 60.019 62.300 -0.412 0.000 0.850 109 V CB 1.321 32.616 31.823 -0.881 0.000 0.987 109 V HN 0.016 nan 8.190 nan 0.000 0.436 110 P HA 0.298 nan 4.420 nan 0.000 0.268 110 P C -0.673 176.570 177.300 -0.095 0.000 1.204 110 P CA 0.153 63.198 63.100 -0.091 0.000 0.768 110 P CB 0.687 32.343 31.700 -0.073 0.000 0.842 111 A N 3.043 125.707 122.820 -0.260 0.000 2.646 111 A HA 0.258 4.578 4.320 0.000 0.000 0.312 111 A C 0.056 177.102 177.584 -0.896 0.000 1.245 111 A CA -0.435 51.130 52.037 -0.787 0.000 0.755 111 A CB 0.171 18.838 19.000 -0.556 0.000 1.132 111 A HN 0.499 nan 8.150 nan 0.000 0.458 112 E N 1.652 121.383 120.200 -0.783 0.000 2.354 112 E HA 0.380 4.730 4.350 0.000 0.000 0.260 112 E C -0.834 175.623 176.600 -0.237 0.000 1.405 112 E CA 0.064 56.240 56.400 -0.373 0.000 1.728 112 E CB -0.288 29.318 29.700 -0.156 0.000 1.471 112 E HN 0.671 nan 8.360 nan 0.000 0.441 113 F N -3.859 116.033 119.950 -0.097 0.000 2.779 113 F HA 0.405 4.932 4.527 0.000 0.000 0.316 113 F C -0.158 175.584 175.800 -0.097 0.000 1.164 113 F CA -1.688 56.240 58.000 -0.120 0.000 0.924 113 F CB 0.384 39.273 39.000 -0.185 0.000 1.348 113 F HN -0.393 nan 8.300 nan 0.000 0.467 114 T N 1.943 116.622 114.554 0.210 0.000 2.867 114 T HA 0.481 4.831 4.350 0.000 0.000 0.297 114 T C -0.334 174.461 174.700 0.159 0.000 0.989 114 T CA -0.074 62.096 62.100 0.116 0.000 1.159 114 T CB 0.473 69.371 68.868 0.051 0.000 0.928 114 T HN 0.530 nan 8.240 nan 0.000 0.538 115 V N 2.550 122.504 119.914 0.067 0.000 2.540 115 V HA 0.773 4.893 4.120 0.000 0.000 0.302 115 V C 0.102 176.056 176.094 -0.234 0.000 1.035 115 V CA -0.957 61.337 62.300 -0.011 0.000 0.873 115 V CB 1.673 33.498 31.823 0.002 0.000 0.992 115 V HN 1.081 nan 8.190 nan 0.000 0.428 116 A N 4.155 126.783 122.820 -0.319 0.000 2.380 116 A HA 0.969 5.289 4.320 0.000 0.000 0.315 116 A C -1.363 175.857 177.584 -0.606 0.000 1.101 116 A CA -0.438 51.395 52.037 -0.340 0.000 0.771 116 A CB 1.210 20.130 19.000 -0.134 0.000 1.287 116 A HN 0.617 nan 8.150 nan 0.000 0.436 117 F N 0.791 120.733 119.950 -0.015 0.000 2.477 117 F HA 0.430 4.957 4.527 0.000 0.000 0.335 117 F C 0.007 175.758 175.800 -0.081 0.000 1.130 117 F CA -0.417 57.545 58.000 -0.064 0.000 0.948 117 F CB 2.183 41.165 39.000 -0.029 0.000 1.154 117 F HN 0.512 nan 8.300 nan 0.000 0.439 118 D N 5.220 125.635 120.400 0.024 0.000 2.634 118 D HA 0.262 4.902 4.640 0.000 0.000 0.318 118 D C -1.629 174.672 176.300 0.002 0.000 1.226 118 D CA -2.375 51.620 54.000 -0.008 0.000 0.899 118 D CB 0.834 41.592 40.800 -0.070 0.000 1.025 118 D HN 0.099 nan 8.370 nan 0.000 0.501 119 P HA -0.182 nan 4.420 nan 0.000 0.217 119 P C 0.921 178.226 177.300 0.008 0.000 1.148 119 P CA 0.905 64.013 63.100 0.013 0.000 0.828 119 P CB 0.451 32.159 31.700 0.014 0.000 0.783 120 K N -1.236 119.170 120.400 0.009 0.000 2.418 120 K HA 0.133 4.453 4.320 0.000 0.000 0.195 120 K C 1.189 177.792 176.600 0.005 0.000 1.035 120 K CA 0.631 56.923 56.287 0.008 0.000 1.003 120 K CB -0.412 32.094 32.500 0.011 0.000 0.793 120 K HN 0.166 nan 8.250 nan 0.000 0.494 121 G N 2.404 111.203 108.800 -0.000 0.000 2.246 121 G HA2 -0.304 3.657 3.960 0.000 0.000 0.273 121 G HA3 -0.304 3.657 3.960 0.000 0.000 0.273 121 G C 0.487 175.381 174.900 -0.009 0.000 1.055 121 G CA 0.446 45.542 45.100 -0.006 0.000 0.851 121 G HN 0.389 nan 8.290 nan 0.000 0.500 122 Q N -0.785 119.014 119.800 -0.002 0.000 2.096 122 Q HA -0.081 4.259 4.340 0.000 0.000 0.197 122 Q C 2.966 178.977 176.000 0.019 0.000 0.964 122 Q CA 1.903 57.712 55.803 0.010 0.000 0.838 122 Q CB -0.239 28.513 28.738 0.024 0.000 0.906 122 Q HN 0.810 nan 8.270 nan 0.000 0.444 123 T N -0.240 114.322 114.554 0.012 0.000 2.746 123 T HA -0.070 4.280 4.350 0.000 0.000 0.267 123 T C -0.920 173.779 174.700 -0.002 0.000 1.039 123 T CA 0.975 63.112 62.100 0.063 0.000 1.142 123 T CB -1.498 67.345 68.868 -0.041 0.000 0.866 123 T HN 0.130 nan 8.240 nan 0.000 0.444 124 P HA -0.121 nan 4.420 nan 0.000 0.218 124 P C 1.466 178.653 177.300 -0.189 0.000 1.148 124 P CA 1.178 63.975 63.100 -0.504 0.000 0.822 124 P CB -0.132 31.312 31.700 -0.425 0.000 0.784 125 R N -0.279 120.178 120.500 -0.072 0.000 2.073 125 R HA 0.038 4.378 4.340 0.000 0.000 0.229 125 R C 2.715 179.018 176.300 0.006 0.000 1.120 125 R CA 0.903 56.989 56.100 -0.024 0.000 0.967 125 R CB -1.069 29.225 30.300 -0.011 0.000 0.862 125 R HN 0.263 nan 8.270 nan 0.000 0.436 126 L N -0.218 121.032 121.223 0.044 0.000 2.079 126 L HA -0.202 4.138 4.340 0.000 0.000 0.210 126 L C 1.804 178.650 176.870 -0.041 0.000 1.081 126 L CA 1.433 56.294 54.840 0.034 0.000 0.752 126 L CB -0.379 41.749 42.059 0.114 0.000 0.896 126 L HN 0.167 nan 8.230 nan 0.000 0.433 127 Y N -0.084 120.144 120.300 -0.120 0.000 2.490 127 Y HA 0.163 4.713 4.550 0.000 0.000 0.281 127 Y C 1.735 177.633 175.900 -0.003 0.000 1.174 127 Y CA 0.329 58.334 58.100 -0.158 0.000 1.295 127 Y CB -0.210 38.056 38.460 -0.324 0.000 1.062 127 Y HN 0.258 nan 8.280 nan 0.000 0.522 128 G N 0.617 109.468 108.800 0.084 0.000 2.221 128 G HA2 -0.274 3.686 3.960 0.000 0.000 0.265 128 G HA3 -0.274 3.686 3.960 0.000 0.000 0.265 128 G C -0.035 174.928 174.900 0.104 0.000 1.041 128 G CA 0.201 45.349 45.100 0.081 0.000 0.807 128 G HN 0.120 nan 8.290 nan 0.000 0.502 129 V N -0.245 119.693 119.914 0.040 0.000 2.599 129 V HA 0.218 4.338 4.120 0.000 0.000 0.300 129 V C 1.334 177.416 176.094 -0.020 0.000 1.034 129 V CA 1.250 63.537 62.300 -0.022 0.000 1.115 129 V CB 1.345 33.021 31.823 -0.245 0.000 0.934 129 V HN 0.476 nan 8.190 nan 0.000 0.485 130 K N 2.804 123.198 120.400 -0.010 0.000 2.483 130 K HA 0.401 4.721 4.320 0.000 0.000 0.206 130 K C 0.432 177.033 176.600 0.002 0.000 1.086 130 K CA 0.203 56.488 56.287 -0.003 0.000 1.052 130 K CB 1.420 33.920 32.500 0.001 0.000 0.904 130 K HN 0.853 nan 8.250 nan 0.000 0.557 134 T N 0.402 115.033 114.554 0.129 0.000 2.971 134 T HA 0.662 5.012 4.350 0.000 0.000 0.304 134 T C -0.730 174.030 174.700 0.100 0.000 1.038 134 T CA -0.396 61.732 62.100 0.047 0.000 1.007 134 T CB 1.326 70.185 68.868 -0.015 0.000 1.055 134 T HN 0.730 nan 8.240 nan 0.000 0.451 135 S N 2.024 117.691 115.700 -0.054 0.000 2.568 135 S HA 0.904 5.374 4.470 0.000 0.000 0.293 135 S C -1.288 173.117 174.600 -0.325 0.000 1.089 135 S CA -0.845 57.257 58.200 -0.164 0.000 0.945 135 S CB 1.314 64.348 63.200 -0.276 0.000 1.077 135 S HN 0.464 nan 8.310 nan 0.000 0.485 136 F N 0.612 120.469 119.950 -0.155 0.000 2.540 136 F HA 0.591 5.118 4.527 0.000 0.000 0.317 136 F C -0.662 175.094 175.800 -0.074 0.000 1.104 136 F CA -0.970 57.027 58.000 -0.005 0.000 0.913 136 F CB 1.957 41.045 39.000 0.146 0.000 1.170 136 F HN 0.527 nan 8.300 nan 0.000 0.450 137 L N 5.076 126.440 121.223 0.236 0.000 2.272 137 L HA 0.620 4.960 4.340 0.000 0.000 0.289 137 L C -0.932 176.068 176.870 0.217 0.000 1.032 137 L CA -0.349 54.633 54.840 0.235 0.000 0.810 137 L CB 0.491 42.702 42.059 0.253 0.000 1.205 137 L HN 0.441 nan 8.230 nan 0.000 0.422 138 I N 4.356 125.032 120.570 0.177 0.000 2.378 138 I HA 0.301 4.471 4.170 0.000 0.000 0.291 138 I C -0.418 175.759 176.117 0.101 0.000 0.992 138 I CA -0.987 60.392 61.300 0.131 0.000 1.154 138 I CB 1.682 39.745 38.000 0.103 0.000 1.315 138 I HN 0.642 nan 8.210 nan 0.000 0.448 139 D N 5.189 125.638 120.400 0.081 0.000 2.371 139 D HA 0.093 4.733 4.640 0.000 0.000 0.242 139 D C 0.906 177.232 176.300 0.043 0.000 1.218 139 D CA -0.380 53.658 54.000 0.063 0.000 0.945 139 D CB 0.704 41.534 40.800 0.050 0.000 1.137 139 D HN 0.383 nan 8.370 nan 0.000 0.464 140 R N -0.296 120.227 120.500 0.037 0.000 2.261 140 R HA -0.107 4.233 4.340 0.000 0.000 0.236 140 R C 0.802 177.109 176.300 0.012 0.000 1.141 140 R CA 0.942 57.056 56.100 0.024 0.000 1.001 140 R CB -0.398 29.916 30.300 0.023 0.000 0.866 140 R HN 0.457 nan 8.270 nan 0.000 0.468 141 N N -0.554 118.154 118.700 0.013 0.000 2.353 141 N HA 0.021 4.761 4.740 0.000 0.000 0.185 141 N C 0.822 176.331 175.510 -0.002 0.000 1.098 141 N CA 0.965 54.018 53.050 0.004 0.000 0.872 141 N CB 1.283 39.774 38.487 0.006 0.000 0.970 141 N HN 0.382 nan 8.380 nan 0.000 0.467 142 G N 1.111 109.913 108.800 0.003 0.000 2.132 142 G HA2 -0.253 3.707 3.960 0.000 0.000 0.228 142 G HA3 -0.253 3.707 3.960 0.000 0.000 0.228 142 G C -0.114 174.787 174.900 0.002 0.000 1.000 142 G CA -0.083 45.014 45.100 -0.005 0.000 0.693 142 G HN 0.261 nan 8.290 nan 0.000 0.515 143 K N 0.003 120.413 120.400 0.018 0.000 2.156 143 K HA 0.603 4.923 4.320 0.000 0.000 0.254 143 K C 0.474 177.108 176.600 0.056 0.000 0.950 143 K CA -0.950 55.350 56.287 0.022 0.000 0.849 143 K CB 2.579 35.091 32.500 0.020 0.000 1.100 143 K HN 0.011 nan 8.250 nan 0.000 0.434 144 V N 4.478 124.430 119.914 0.065 0.000 2.585 144 V HA -0.026 4.094 4.120 0.000 0.000 0.296 144 V C 1.239 177.412 176.094 0.132 0.000 1.035 144 V CA 0.429 62.809 62.300 0.133 0.000 1.084 144 V CB 0.323 32.240 31.823 0.156 0.000 0.953 144 V HN 0.718 nan 8.190 nan 0.000 0.483 145 L N 5.295 126.613 121.223 0.158 0.000 2.537 145 L HA 0.376 4.716 4.340 0.000 0.000 0.224 145 L C -0.026 176.926 176.870 0.138 0.000 1.065 145 L CA 0.415 55.331 54.840 0.127 0.000 0.860 145 L CB 0.408 42.536 42.059 0.115 0.000 1.086 145 L HN 0.669 nan 8.230 nan 0.000 0.482 146 L N -3.367 117.967 121.223 0.185 0.000 2.794 146 L HA 0.483 4.823 4.340 0.000 0.000 0.261 146 L C -1.130 175.829 176.870 0.147 0.000 0.989 146 L CA -0.592 54.340 54.840 0.154 0.000 0.900 146 L CB 1.625 43.758 42.059 0.124 0.000 1.473 146 L HN -0.137 nan 8.230 nan 0.000 0.414 147 Q N 0.980 120.797 119.800 0.030 0.000 2.309 147 Q HA 0.485 4.825 4.340 0.000 0.000 0.270 147 Q C -1.745 174.176 176.000 -0.132 0.000 1.023 147 Q CA -0.632 55.014 55.803 -0.263 0.000 0.758 147 Q CB 1.178 29.778 28.738 -0.229 0.000 1.247 147 Q HN 0.900 nan 8.270 nan 0.000 0.455 148 H N 2.751 121.665 119.070 -0.259 0.000 2.511 148 H HA 0.494 5.050 4.556 -0.000 0.000 0.328 148 H C -1.390 173.880 175.328 -0.097 0.000 1.044 148 H CA -0.415 55.569 56.048 -0.107 0.000 1.212 148 H CB 1.032 30.794 29.762 0.001 0.000 1.428 148 H HN 0.353 nan 8.280 nan 0.000 0.483 149 V N 5.361 124.987 119.914 -0.480 0.000 2.481 149 V HA 0.605 4.725 4.120 0.000 0.000 0.286 149 V C 0.951 176.811 176.094 -0.389 0.000 1.042 149 V CA 0.200 62.307 62.300 -0.321 0.000 0.928 149 V CB 0.875 32.582 31.823 -0.193 0.000 0.986 149 V HN 1.201 nan 8.190 nan 0.000 0.462 150 G N 3.218 111.939 108.800 -0.131 0.000 2.855 150 G HA2 -0.103 3.857 3.960 0.000 0.000 0.352 150 G HA3 -0.103 3.857 3.960 0.000 0.000 0.352 150 G C -1.061 173.928 174.900 0.148 0.000 1.415 150 G CA 0.201 45.295 45.100 -0.010 0.000 0.871 150 G HN 1.415 nan 8.290 nan 0.000 0.543 151 F N 0.725 120.691 119.950 0.026 0.000 2.639 151 F HA 0.685 5.212 4.527 -0.000 0.000 0.326 151 F C -0.127 175.690 175.800 0.029 0.000 1.150 151 F CA -0.486 57.561 58.000 0.077 0.000 1.057 151 F CB 1.372 40.426 39.000 0.090 0.000 1.300 151 F HN 0.980 nan 8.300 nan 0.000 0.486 152 R N 4.628 124.803 120.500 -0.542 0.000 2.698 152 R HA 0.570 4.910 4.340 0.000 0.000 0.275 152 R C -2.875 173.047 176.300 -0.630 0.000 1.001 152 R CA -1.984 53.897 56.100 -0.365 0.000 0.896 152 R CB 1.542 31.736 30.300 -0.176 0.000 1.218 152 R HN 0.228 nan 8.270 nan 0.000 0.462 153 P HA -0.286 nan 4.420 nan 0.000 0.218 153 P C 0.993 178.092 177.300 -0.335 0.000 1.150 153 P CA 2.475 65.385 63.100 -0.317 0.000 0.841 153 P CB 0.088 31.717 31.700 -0.119 0.000 0.784 154 A N -0.944 121.710 122.820 -0.276 0.000 2.172 154 A HA -0.155 4.165 4.320 0.000 0.000 0.216 154 A C 1.702 179.126 177.584 -0.268 0.000 1.154 154 A CA 1.506 53.416 52.037 -0.212 0.000 0.701 154 A CB -0.865 18.051 19.000 -0.140 0.000 0.789 154 A HN 0.109 nan 8.150 nan 0.000 0.465 155 D N -0.042 120.093 120.400 -0.441 0.000 2.249 155 D HA -0.028 4.612 4.640 0.000 0.000 0.205 155 D C 1.726 177.694 176.300 -0.552 0.000 0.962 155 D CA 0.745 54.462 54.000 -0.472 0.000 0.860 155 D CB -0.157 40.296 40.800 -0.579 0.000 0.955 155 D HN 0.465 nan 8.370 nan 0.000 0.505 156 K N 0.893 120.895 120.400 -0.663 0.000 2.059 156 K HA -0.222 4.098 4.320 0.000 0.000 0.212 156 K C 2.024 178.543 176.600 -0.135 0.000 1.050 156 K CA 1.321 57.254 56.287 -0.591 0.000 0.927 156 K CB -0.060 32.166 32.500 -0.456 0.000 0.714 156 K HN 0.180 nan 8.250 nan 0.000 0.447 157 E N 0.473 120.615 120.200 -0.097 0.000 2.051 157 E HA -0.185 4.165 4.350 0.000 0.000 0.192 157 E C 2.001 178.593 176.600 -0.014 0.000 0.991 157 E CA 1.080 57.473 56.400 -0.012 0.000 0.799 157 E CB -0.038 29.646 29.700 -0.026 0.000 0.748 157 E HN 0.348 nan 8.360 nan 0.000 0.449 158 A N 0.793 123.576 122.820 -0.062 0.000 1.898 158 A HA -0.116 4.204 4.320 0.000 0.000 0.216 158 A C 2.186 179.751 177.584 -0.032 0.000 1.181 158 A CA 0.979 52.988 52.037 -0.047 0.000 0.620 158 A CB -0.618 18.345 19.000 -0.062 0.000 0.819 158 A HN 0.299 nan 8.150 nan 0.000 0.442 159 L N -0.833 120.350 121.223 -0.066 0.000 2.046 159 L HA -0.202 4.138 4.340 0.000 0.000 0.208 159 L C 2.653 179.606 176.870 0.139 0.000 1.077 159 L CA 1.839 56.690 54.840 0.019 0.000 0.747 159 L CB -0.398 41.627 42.059 -0.057 0.000 0.896 159 L HN 0.567 nan 8.230 nan 0.000 0.432 160 E N -0.596 119.724 120.200 0.200 0.000 2.150 160 E HA -0.228 4.122 4.350 0.000 0.000 0.193 160 E C 2.221 178.814 176.600 -0.011 0.000 0.985 160 E CA 0.741 57.222 56.400 0.134 0.000 0.814 160 E CB 0.196 30.027 29.700 0.218 0.000 0.752 160 E HN 0.413 nan 8.360 nan 0.000 0.466 161 Q N 0.146 119.951 119.800 0.008 0.000 2.084 161 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 161 Q C 2.155 178.128 176.000 -0.045 0.000 0.978 161 Q CA 1.144 56.934 55.803 -0.022 0.000 0.844 161 Q CB -0.167 28.566 28.738 -0.007 0.000 0.898 161 Q HN 0.402 nan 8.270 nan 0.000 0.426 162 Q N 0.121 119.910 119.800 -0.019 0.000 2.084 162 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 162 Q C 2.315 178.286 176.000 -0.047 0.000 0.978 162 Q CA 0.855 56.655 55.803 -0.005 0.000 0.844 162 Q CB -0.260 28.507 28.738 0.048 0.000 0.898 162 Q HN 0.439 nan 8.270 nan 0.000 0.426 163 I N 0.456 120.960 120.570 -0.109 0.000 2.142 163 I HA -0.290 3.880 4.170 0.000 0.000 0.240 163 I C 2.338 178.202 176.117 -0.422 0.000 1.078 163 I CA 0.725 61.856 61.300 -0.281 0.000 1.343 163 I CB -0.338 37.344 38.000 -0.528 0.000 1.046 163 I HN 0.135 nan 8.210 nan 0.000 0.405 164 L N 1.085 122.036 121.223 -0.454 0.000 2.042 164 L HA -0.219 4.121 4.340 0.000 0.000 0.210 164 L C 2.551 179.296 176.870 -0.209 0.000 1.076 164 L CA 2.204 56.801 54.840 -0.404 0.000 0.749 164 L CB -0.755 41.162 42.059 -0.236 0.000 0.893 164 L HN 0.228 nan 8.230 nan 0.000 0.432 165 A N -0.838 121.904 122.820 -0.130 0.000 1.873 165 A HA -0.092 4.228 4.320 0.000 0.000 0.215 165 A C 2.421 179.971 177.584 -0.057 0.000 1.186 165 A CA 1.678 53.673 52.037 -0.069 0.000 0.616 165 A CB -1.156 17.822 19.000 -0.037 0.000 0.823 165 A HN 0.521 nan 8.150 nan 0.000 0.442 166 A N -0.430 122.356 122.820 -0.056 0.000 2.019 166 A HA 0.012 4.332 4.320 0.000 0.000 0.219 166 A C 1.974 179.544 177.584 -0.024 0.000 1.164 166 A CA 1.343 53.370 52.037 -0.017 0.000 0.644 166 A CB -0.555 18.458 19.000 0.022 0.000 0.805 166 A HN 0.483 nan 8.150 nan 0.000 0.449 167 L N -1.381 119.794 121.223 -0.080 0.000 2.552 167 L HA 0.158 4.498 4.340 0.000 0.000 0.227 167 L C 1.427 178.277 176.870 -0.033 0.000 1.146 167 L CA 0.566 55.369 54.840 -0.062 0.000 0.858 167 L CB -0.274 41.695 42.059 -0.150 0.000 0.969 167 L HN 0.582 nan 8.230 nan 0.000 0.451 168 G N 0.051 108.830 108.800 -0.035 0.000 2.288 168 G HA2 -0.022 3.938 3.960 0.000 0.000 0.205 168 G HA3 -0.022 3.938 3.960 0.000 0.000 0.205 168 G C 0.601 175.487 174.900 -0.023 0.000 1.071 168 G CA -0.142 44.947 45.100 -0.018 0.000 0.788 168 G HN 0.662 nan 8.290 nan 0.000 0.491 169 G N 0.000 108.775 108.800 -0.042 0.000 5.446 169 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 169 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 169 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 169 G HN 0.000 nan 8.290 nan 0.000 0.925