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 3drx_1_A DATA FIRST_RESID 34 DATA SEQUENCE ALAQRPGSVS KWVRLNVGGT YFLTTRQTLc RDPKSFLYRL cQADPXXXXD DATA SEQUENCE KDETGAYLID RDPTYFGPVL NYLRHGKLVI NKDLAEEGVL EEAEFYNITS DATA SEQUENCE LIKLVKDKIR ERDSKTSQVP VKHVYRVLQC QEEELTQMVS TMSDGWKFEQ DATA SEQUENCE LVSIXXXXXX XXXXXXEFLC VVSKELH 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 34 A HA 0.000 nan 4.320 nan 0.000 0.244 34 A C 0.000 177.680 177.584 0.159 0.000 1.274 34 A CA 0.000 52.179 52.037 0.237 0.000 0.836 34 A CB 0.000 19.105 19.000 0.174 0.000 0.831 35 L N 2.070 123.389 121.223 0.161 0.000 1.997 35 L HA -0.182 4.158 4.340 0.000 0.000 0.216 35 L C 2.259 179.177 176.870 0.080 0.000 1.074 35 L CA 2.409 57.306 54.840 0.095 0.000 0.763 35 L CB -0.026 42.077 42.059 0.073 0.000 0.890 35 L HN 0.990 nan 8.230 nan 0.000 0.434 36 A N -0.877 122.000 122.820 0.096 0.000 2.412 36 A HA 0.195 4.515 4.320 0.000 0.000 0.253 36 A C 0.113 177.728 177.584 0.050 0.000 1.334 36 A CA -0.055 52.022 52.037 0.067 0.000 0.929 36 A CB -0.205 18.838 19.000 0.072 0.000 0.983 36 A HN 0.582 nan 8.150 nan 0.000 0.508 37 Q N -1.030 118.800 119.800 0.050 0.000 2.501 37 Q HA 0.515 4.855 4.340 0.000 0.000 0.288 37 Q C -1.026 174.990 176.000 0.028 0.000 1.051 37 Q CA -1.370 54.451 55.803 0.031 0.000 0.788 37 Q CB 1.117 29.868 28.738 0.022 0.000 1.469 37 Q HN 0.270 nan 8.270 nan 0.000 0.416 38 R N 1.510 122.020 120.500 0.016 0.000 2.537 38 R HA 0.111 4.451 4.340 0.000 0.000 0.281 38 R C -2.329 173.982 176.300 0.018 0.000 0.988 38 R CA -0.785 55.324 56.100 0.014 0.000 1.077 38 R CB -0.593 29.711 30.300 0.007 0.000 0.932 38 R HN 0.298 nan 8.270 nan 0.000 0.409 39 P HA 0.069 nan 4.420 nan 0.000 0.262 39 P C -0.256 177.054 177.300 0.018 0.000 1.182 39 P CA 0.650 63.763 63.100 0.022 0.000 0.761 39 P CB 0.686 32.397 31.700 0.018 0.000 0.795 40 G N 1.273 110.086 108.800 0.021 0.000 2.587 40 G HA2 -0.000 3.960 3.960 0.000 0.000 0.274 40 G HA3 -0.000 3.960 3.960 0.000 0.000 0.274 40 G C -0.133 174.773 174.900 0.010 0.000 1.046 40 G CA 0.032 45.142 45.100 0.016 0.000 1.308 40 G HN 0.724 nan 8.290 nan 0.000 0.529 41 S N -0.428 115.278 115.700 0.011 0.000 2.564 41 S HA 0.775 5.245 4.470 0.000 0.000 0.274 41 S C 0.401 174.994 174.600 -0.012 0.000 1.124 41 S CA -0.033 58.166 58.200 -0.002 0.000 0.869 41 S CB 1.882 65.080 63.200 -0.004 0.000 1.105 41 S HN 1.865 nan 8.310 nan 0.000 0.472 42 V N 2.054 121.951 119.914 -0.028 0.000 2.763 42 V HA 0.733 4.853 4.120 0.000 0.000 0.306 42 V C 0.338 176.382 176.094 -0.084 0.000 1.059 42 V CA 0.219 62.492 62.300 -0.046 0.000 1.138 42 V CB 0.878 32.670 31.823 -0.051 0.000 0.940 42 V HN 1.018 nan 8.190 nan 0.000 0.489 43 S N 2.512 118.143 115.700 -0.115 0.000 2.923 43 S HA 0.173 4.643 4.470 0.000 0.000 0.142 43 S C -0.804 173.602 174.600 -0.323 0.000 0.692 43 S CA -0.785 57.269 58.200 -0.243 0.000 0.848 43 S CB -0.186 62.880 63.200 -0.224 0.000 1.562 43 S HN 0.879 nan 8.310 nan 0.000 0.535 44 K N 2.790 123.032 120.400 -0.264 0.000 2.262 44 K HA 0.287 4.607 4.320 0.000 0.000 0.282 44 K C -0.556 175.922 176.600 -0.202 0.000 1.066 44 K CA -0.141 56.056 56.287 -0.151 0.000 0.901 44 K CB 0.385 32.852 32.500 -0.055 0.000 1.089 44 K HN 0.527 nan 8.250 nan 0.000 0.476 45 W N 2.226 123.547 121.300 0.034 0.000 2.266 45 W HA 0.246 4.906 4.660 0.000 0.000 0.317 45 W C 0.213 176.779 176.519 0.077 0.000 1.310 45 W CA -0.506 56.869 57.345 0.049 0.000 1.207 45 W CB 0.792 30.278 29.460 0.043 0.000 1.199 45 W HN 0.092 nan 8.180 nan 0.000 0.544 46 V N 4.274 124.381 119.914 0.322 0.000 2.656 46 V HA 0.511 4.631 4.120 0.000 0.000 0.307 46 V C -0.217 176.071 176.094 0.324 0.000 1.051 46 V CA -1.495 60.982 62.300 0.295 0.000 0.893 46 V CB 1.905 33.860 31.823 0.221 0.000 0.999 46 V HN 0.437 nan 8.190 nan 0.000 0.426 47 R N 3.781 124.476 120.500 0.325 0.000 2.460 47 R HA 0.760 5.100 4.340 0.000 0.000 0.303 47 R C -1.299 175.222 176.300 0.369 0.000 0.968 47 R CA -0.489 55.809 56.100 0.331 0.000 0.889 47 R CB 1.621 32.093 30.300 0.287 0.000 1.123 47 R HN 0.572 nan 8.270 nan 0.000 0.455 48 L N 2.329 123.770 121.223 0.364 0.000 2.341 48 L HA 0.411 4.751 4.340 0.000 0.000 0.278 48 L C -0.361 176.641 176.870 0.220 0.000 1.005 48 L CA -0.938 54.080 54.840 0.295 0.000 0.818 48 L CB 1.770 43.974 42.059 0.241 0.000 1.259 48 L HN 0.511 nan 8.230 nan 0.000 0.418 49 N N 3.136 121.872 118.700 0.060 0.000 2.589 49 N HA 0.231 4.971 4.740 0.000 0.000 0.232 49 N C -1.157 174.325 175.510 -0.048 0.000 1.015 49 N CA -0.309 52.649 53.050 -0.154 0.000 0.931 49 N CB 1.252 39.517 38.487 -0.371 0.000 1.150 49 N HN 0.264 nan 8.380 nan 0.000 0.512 50 V N 2.462 122.406 119.914 0.050 0.000 2.348 50 V HA 0.401 4.521 4.120 0.000 0.000 0.270 50 V C 1.438 177.550 176.094 0.029 0.000 1.037 50 V CA -0.243 62.053 62.300 -0.006 0.000 0.872 50 V CB 0.582 32.335 31.823 -0.116 0.000 1.002 50 V HN 0.815 nan 8.190 nan 0.000 0.464 51 G N 3.891 112.677 108.800 -0.023 0.000 2.233 51 G HA2 -0.016 3.944 3.960 0.000 0.000 0.270 51 G HA3 -0.016 3.944 3.960 0.000 0.000 0.270 51 G C 1.015 175.900 174.900 -0.024 0.000 1.011 51 G CA 0.471 45.560 45.100 -0.017 0.000 0.762 51 G HN 2.309 nan 8.290 nan 0.000 0.511 52 G N -2.686 106.069 108.800 -0.075 0.000 2.140 52 G HA2 0.117 4.077 3.960 0.000 0.000 0.211 52 G HA3 0.117 4.077 3.960 0.000 0.000 0.211 52 G C 0.042 174.873 174.900 -0.116 0.000 1.013 52 G CA 0.555 45.587 45.100 -0.113 0.000 0.705 52 G HN 1.599 nan 8.290 nan 0.000 0.508 53 T N 0.094 114.569 114.554 -0.131 0.000 2.879 53 T HA 0.532 4.882 4.350 0.000 0.000 0.290 53 T C -0.593 173.976 174.700 -0.218 0.000 0.993 53 T CA -0.410 61.613 62.100 -0.129 0.000 0.975 53 T CB 1.140 69.966 68.868 -0.069 0.000 0.981 53 T HN 0.230 nan 8.240 nan 0.000 0.439 54 Y N 2.145 122.349 120.300 -0.160 0.000 2.319 54 Y HA 0.530 5.080 4.550 0.000 0.000 0.328 54 Y C -0.152 175.599 175.900 -0.249 0.000 1.133 54 Y CA -0.445 57.609 58.100 -0.076 0.000 1.265 54 Y CB 0.608 39.046 38.460 -0.038 0.000 1.218 54 Y HN 0.534 nan 8.280 nan 0.000 0.508 55 F N 3.537 123.644 119.950 0.262 0.000 2.536 55 F HA 0.354 4.881 4.527 0.000 0.000 0.322 55 F C -0.862 175.088 175.800 0.251 0.000 1.144 55 F CA -0.871 57.282 58.000 0.254 0.000 0.924 55 F CB 1.350 40.551 39.000 0.335 0.000 1.181 55 F HN 0.239 nan 8.300 nan 0.000 0.438 56 L N 3.473 124.918 121.223 0.370 0.000 2.292 56 L HA 0.767 5.107 4.340 0.000 0.000 0.284 56 L C 0.001 177.085 176.870 0.358 0.000 1.065 56 L CA 0.612 55.653 54.840 0.336 0.000 0.806 56 L CB 1.289 43.495 42.059 0.245 0.000 1.175 56 L HN 0.739 nan 8.230 nan 0.000 0.431 57 T N 1.692 116.454 114.554 0.346 0.000 2.626 57 T HA 0.684 5.034 4.350 0.000 0.000 0.299 57 T C -1.016 173.772 174.700 0.146 0.000 1.181 57 T CA 0.186 62.431 62.100 0.242 0.000 1.053 57 T CB 1.257 70.207 68.868 0.137 0.000 1.566 57 T HN 0.779 nan 8.240 nan 0.000 0.486 58 T N -0.180 114.331 114.554 -0.072 0.000 2.876 58 T HA 0.513 4.863 4.350 0.000 0.000 0.289 58 T C 1.068 175.669 174.700 -0.165 0.000 1.014 58 T CA -0.888 61.062 62.100 -0.250 0.000 0.986 58 T CB 1.708 70.260 68.868 -0.528 0.000 1.021 58 T HN 0.638 nan 8.240 nan 0.000 0.458 59 R N 0.723 121.129 120.500 -0.156 0.000 2.153 59 R HA -0.240 4.100 4.340 0.000 0.000 0.252 59 R C 2.332 178.539 176.300 -0.155 0.000 1.158 59 R CA 2.052 58.066 56.100 -0.144 0.000 0.975 59 R CB -0.391 29.829 30.300 -0.133 0.000 0.871 59 R HN 0.841 nan 8.270 nan 0.000 0.450 60 Q N 0.572 120.268 119.800 -0.173 0.000 2.002 60 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 60 Q C 1.813 177.742 176.000 -0.118 0.000 0.988 60 Q CA 2.624 58.339 55.803 -0.146 0.000 0.843 60 Q CB -0.099 28.540 28.738 -0.164 0.000 0.908 60 Q HN 0.476 nan 8.270 nan 0.000 0.420 61 T N -0.574 113.905 114.554 -0.125 0.000 2.929 61 T HA -0.059 4.291 4.350 0.000 0.000 0.271 61 T C 1.480 176.132 174.700 -0.080 0.000 1.085 61 T CA 0.720 62.757 62.100 -0.104 0.000 1.125 61 T CB -0.139 68.664 68.868 -0.108 0.000 0.874 61 T HN 0.264 nan 8.240 nan 0.000 0.494 62 L N 0.601 121.774 121.223 -0.083 0.000 2.715 62 L HA 0.287 4.627 4.340 0.000 0.000 0.238 62 L C 0.678 177.517 176.870 -0.051 0.000 1.212 62 L CA -0.368 54.434 54.840 -0.065 0.000 1.017 62 L CB -0.243 41.757 42.059 -0.098 0.000 1.269 62 L HN 0.440 nan 8.230 nan 0.000 0.452 63 c N -2.392 116.203 118.600 -0.009 0.000 4.027 63 c HA 0.076 4.646 4.570 0.000 0.000 0.351 63 c C 2.329 176.526 174.090 0.177 0.000 1.634 63 c CA -0.598 55.790 56.329 0.099 0.000 1.897 63 c CB 0.060 42.535 42.510 -0.059 0.000 2.949 63 c HN 0.599 nan 8.230 nan 0.000 0.684 64 R N 2.882 123.417 120.500 0.059 0.000 2.244 64 R HA -0.180 4.160 4.340 0.000 0.000 0.252 64 R C -0.146 176.181 176.300 0.045 0.000 1.177 64 R CA 2.448 58.557 56.100 0.017 0.000 1.004 64 R CB -0.405 29.861 30.300 -0.057 0.000 0.873 64 R HN 0.529 nan 8.270 nan 0.000 0.469 65 D N -1.459 118.998 120.400 0.095 0.000 2.479 65 D HA 0.224 4.864 4.640 0.000 0.000 0.246 65 D C -2.173 174.071 176.300 -0.093 0.000 1.336 65 D CA -2.443 51.575 54.000 0.030 0.000 0.967 65 D CB 1.813 42.648 40.800 0.059 0.000 1.275 65 D HN -0.119 nan 8.370 nan 0.000 0.577 66 P HA -0.117 nan 4.420 nan 0.000 0.231 66 P C 0.576 177.445 177.300 -0.719 0.000 1.154 66 P CA 0.777 63.128 63.100 -1.249 0.000 0.762 66 P CB 0.313 31.562 31.700 -0.752 0.000 0.790 67 K N -0.968 119.256 120.400 -0.294 0.000 2.308 67 K HA 0.082 4.402 4.320 0.000 0.000 0.197 67 K C 1.275 177.860 176.600 -0.024 0.000 1.049 67 K CA 0.073 56.278 56.287 -0.137 0.000 0.991 67 K CB 0.022 32.478 32.500 -0.074 0.000 0.836 67 K HN 0.042 nan 8.250 nan 0.000 0.500 68 S N 0.735 116.465 115.700 0.049 0.000 2.576 68 S HA -0.033 4.437 4.470 0.000 0.000 0.272 68 S C 0.899 175.634 174.600 0.225 0.000 1.352 68 S CA -0.522 57.782 58.200 0.174 0.000 1.021 68 S CB 0.304 63.640 63.200 0.227 0.000 0.887 68 S HN 0.330 nan 8.310 nan 0.000 0.542 69 F N 3.241 123.228 119.950 0.062 0.000 2.748 69 F HA 0.229 4.756 4.527 0.000 0.000 0.299 69 F C 1.164 177.021 175.800 0.095 0.000 1.154 69 F CA 0.343 58.363 58.000 0.032 0.000 1.446 69 F CB -0.060 38.881 39.000 -0.099 0.000 1.112 69 F HN 0.477 nan 8.300 nan 0.000 0.584 70 L N -0.397 120.845 121.223 0.032 0.000 2.240 70 L HA -0.158 4.182 4.340 0.000 0.000 0.211 70 L C 2.080 178.870 176.870 -0.133 0.000 1.106 70 L CA 0.791 55.537 54.840 -0.157 0.000 0.793 70 L CB -0.862 41.237 42.059 0.066 0.000 0.927 70 L HN 0.235 nan 8.230 nan 0.000 0.446 71 Y N 1.892 122.122 120.300 -0.118 0.000 2.446 71 Y HA -0.303 4.247 4.550 0.000 0.000 0.287 71 Y C 2.637 178.451 175.900 -0.144 0.000 1.159 71 Y CA 1.551 59.590 58.100 -0.102 0.000 1.297 71 Y CB -0.222 38.209 38.460 -0.048 0.000 0.974 71 Y HN 0.219 nan 8.280 nan 0.000 0.557 72 R N -1.471 118.949 120.500 -0.134 0.000 2.075 72 R HA -0.136 4.204 4.340 0.000 0.000 0.232 72 R C 1.528 177.655 176.300 -0.288 0.000 1.126 72 R CA 1.593 57.580 56.100 -0.188 0.000 0.963 72 R CB -0.841 29.329 30.300 -0.217 0.000 0.858 72 R HN 0.220 nan 8.270 nan 0.000 0.435 73 L N 1.598 122.570 121.223 -0.419 0.000 2.201 73 L HA -0.089 4.251 4.340 0.000 0.000 0.212 73 L C 2.672 179.339 176.870 -0.337 0.000 1.105 73 L CA 0.571 55.102 54.840 -0.516 0.000 0.775 73 L CB -1.378 40.240 42.059 -0.736 0.000 0.913 73 L HN 0.461 nan 8.230 nan 0.000 0.440 74 c N 0.939 119.322 118.600 -0.360 0.000 2.266 74 c HA -0.268 4.302 4.570 0.000 0.000 0.264 74 c C 1.659 175.569 174.090 -0.301 0.000 1.111 74 c CA 1.351 57.439 56.329 -0.402 0.000 1.793 74 c CB -1.261 40.763 42.510 -0.810 0.000 1.782 74 c HN 0.656 nan 8.230 nan 0.000 0.396 75 Q N 1.529 121.143 119.800 -0.310 0.000 2.295 75 Q HA 0.604 4.944 4.340 0.000 0.000 0.259 75 Q C -0.184 175.750 176.000 -0.110 0.000 0.976 75 Q CA 0.526 56.222 55.803 -0.179 0.000 0.923 75 Q CB 0.586 29.232 28.738 -0.154 0.000 1.185 75 Q HN 0.762 nan 8.270 nan 0.000 0.410 76 A N 3.377 126.163 122.820 -0.057 0.000 2.572 76 A HA 0.143 4.463 4.320 0.000 0.000 0.256 76 A C -0.331 177.259 177.584 0.010 0.000 1.041 76 A CA 0.534 52.575 52.037 0.006 0.000 0.790 76 A CB -0.255 18.758 19.000 0.022 0.000 0.947 76 A HN 0.733 nan 8.150 nan 0.000 0.518 77 D N 2.418 122.842 120.400 0.040 0.000 2.795 77 D HA 0.474 5.114 4.640 0.000 0.000 0.206 77 D C -2.500 173.843 176.300 0.072 0.000 1.278 77 D CA -0.412 53.608 54.000 0.034 0.000 0.839 77 D CB 1.615 42.414 40.800 -0.002 0.000 1.700 77 D HN 0.455 nan 8.370 nan 0.000 0.549 84 K N 1.175 121.548 120.400 -0.043 0.000 2.259 84 K HA 0.456 4.776 4.320 0.000 0.000 0.249 84 K C 0.077 176.663 176.600 -0.023 0.000 0.942 84 K CA -0.802 55.434 56.287 -0.085 0.000 0.816 84 K CB 2.203 34.589 32.500 -0.189 0.000 1.155 84 K HN 0.229 nan 8.250 nan 0.000 0.428 85 D N 0.579 120.984 120.400 0.009 0.000 2.384 85 D HA -0.089 4.551 4.640 0.000 0.000 0.244 85 D C 0.800 177.117 176.300 0.028 0.000 1.251 85 D CA -0.334 53.688 54.000 0.037 0.000 0.961 85 D CB 0.529 41.382 40.800 0.088 0.000 1.116 85 D HN 0.519 nan 8.370 nan 0.000 0.484 86 E N -0.556 119.663 120.200 0.032 0.000 2.505 86 E HA -0.112 4.238 4.350 0.000 0.000 0.197 86 E C 0.780 177.390 176.600 0.018 0.000 1.111 86 E CA 0.490 56.898 56.400 0.015 0.000 0.887 86 E CB -1.201 28.505 29.700 0.010 0.000 0.913 86 E HN 0.535 nan 8.360 nan 0.000 0.517 87 T N -4.237 110.346 114.554 0.048 0.000 3.069 87 T HA 0.392 4.742 4.350 0.000 0.000 0.252 87 T C 1.424 176.147 174.700 0.039 0.000 1.053 87 T CA 0.364 62.487 62.100 0.038 0.000 0.964 87 T CB -0.043 68.861 68.868 0.059 0.000 1.005 87 T HN 0.289 nan 8.240 nan 0.000 0.532 88 G N 1.193 110.000 108.800 0.011 0.000 2.179 88 G HA2 -0.097 3.863 3.960 0.000 0.000 0.260 88 G HA3 -0.097 3.863 3.960 0.000 0.000 0.260 88 G C 0.294 175.141 174.900 -0.087 0.000 0.977 88 G CA -0.095 44.975 45.100 -0.050 0.000 0.641 88 G HN 1.280 nan 8.290 nan 0.000 0.533 89 A N 0.056 122.898 122.820 0.036 0.000 2.362 89 A HA 0.685 5.005 4.320 0.000 0.000 0.276 89 A C 0.244 177.835 177.584 0.010 0.000 1.153 89 A CA -0.545 51.550 52.037 0.096 0.000 0.813 89 A CB 0.198 19.369 19.000 0.286 0.000 1.081 89 A HN 0.604 nan 8.150 nan 0.000 0.507 90 Y N 1.448 121.792 120.300 0.074 0.000 2.702 90 Y HA 0.172 4.722 4.550 0.000 0.000 0.336 90 Y C 0.605 176.527 175.900 0.037 0.000 1.235 90 Y CA 0.634 58.763 58.100 0.047 0.000 1.492 90 Y CB 0.231 38.709 38.460 0.029 0.000 1.308 90 Y HN 0.473 nan 8.280 nan 0.000 0.589 91 L N 5.044 126.377 121.223 0.183 0.000 2.289 91 L HA 0.491 4.831 4.340 0.000 0.000 0.285 91 L C -0.470 176.487 176.870 0.144 0.000 1.049 91 L CA -0.282 54.623 54.840 0.107 0.000 0.804 91 L CB 0.777 42.876 42.059 0.067 0.000 1.195 91 L HN 0.526 nan 8.230 nan 0.000 0.428 92 I N 2.282 122.907 120.570 0.092 0.000 2.499 92 I HA 0.150 4.320 4.170 0.000 0.000 0.288 92 I C -0.580 175.531 176.117 -0.010 0.000 1.048 92 I CA -0.449 60.915 61.300 0.107 0.000 1.062 92 I CB 2.353 40.440 38.000 0.144 0.000 1.238 92 I HN 0.490 nan 8.210 nan 0.000 0.426 93 D N 6.783 127.154 120.400 -0.048 0.000 2.994 93 D HA 0.181 4.821 4.640 0.000 0.000 0.240 93 D C -0.224 175.933 176.300 -0.238 0.000 1.195 93 D CA 0.008 53.944 54.000 -0.106 0.000 0.957 93 D CB 0.131 40.889 40.800 -0.069 0.000 1.105 93 D HN 0.235 nan 8.370 nan 0.000 0.477 94 R N 0.433 120.800 120.500 -0.223 0.000 2.855 94 R HA 0.313 4.653 4.340 0.000 0.000 0.266 94 R C -0.732 175.515 176.300 -0.089 0.000 1.034 94 R CA -0.815 55.121 56.100 -0.273 0.000 0.944 94 R CB 0.456 30.505 30.300 -0.418 0.000 1.219 94 R HN 0.160 nan 8.270 nan 0.000 0.474 95 D N 2.168 122.560 120.400 -0.013 0.000 2.351 95 D HA 0.141 4.781 4.640 0.000 0.000 0.251 95 D C -1.520 174.888 176.300 0.180 0.000 1.137 95 D CA -1.706 52.359 54.000 0.109 0.000 0.879 95 D CB 1.365 42.296 40.800 0.218 0.000 1.181 95 D HN 0.076 nan 8.370 nan 0.000 0.448 96 P HA -0.042 nan 4.420 nan 0.000 0.230 96 P C 1.158 178.666 177.300 0.346 0.000 1.168 96 P CA 0.772 64.080 63.100 0.347 0.000 0.793 96 P CB -0.010 31.953 31.700 0.440 0.000 0.851 97 T N -3.359 111.275 114.554 0.134 0.000 2.833 97 T HA -0.170 4.180 4.350 0.000 0.000 0.269 97 T C 1.524 176.138 174.700 -0.143 0.000 1.054 97 T CA 1.168 63.232 62.100 -0.060 0.000 1.135 97 T CB -1.410 67.273 68.868 -0.308 0.000 0.869 97 T HN 0.106 nan 8.240 nan 0.000 0.466 98 Y N -0.536 119.858 120.300 0.158 0.000 2.466 98 Y HA 0.411 4.961 4.550 0.000 0.000 0.272 98 Y C 1.729 177.729 175.900 0.167 0.000 1.169 98 Y CA -0.809 57.371 58.100 0.133 0.000 1.285 98 Y CB -0.200 38.324 38.460 0.106 0.000 1.078 98 Y HN 0.273 nan 8.280 nan 0.000 0.523 99 F N -0.019 119.991 119.950 0.100 0.000 2.335 99 F HA 0.112 4.639 4.527 0.000 0.000 0.296 99 F C 2.283 177.997 175.800 -0.143 0.000 1.091 99 F CA 0.893 58.847 58.000 -0.076 0.000 1.399 99 F CB -0.320 38.505 39.000 -0.292 0.000 1.067 99 F HN 0.032 nan 8.300 nan 0.000 0.520 100 G N 1.575 110.322 108.800 -0.089 0.000 2.599 100 G HA2 -0.311 3.649 3.960 0.000 0.000 0.219 100 G HA3 -0.311 3.649 3.960 0.000 0.000 0.219 100 G C -0.769 174.018 174.900 -0.189 0.000 1.193 100 G CA 1.285 46.325 45.100 -0.100 0.000 0.778 100 G HN 0.297 nan 8.290 nan 0.000 0.589 101 P HA -0.026 nan 4.420 nan 0.000 0.216 101 P C 2.169 179.403 177.300 -0.110 0.000 1.150 101 P CA 0.926 64.000 63.100 -0.042 0.000 0.837 101 P CB -0.135 31.586 31.700 0.036 0.000 0.786 102 V N -0.360 119.443 119.914 -0.186 0.000 2.261 102 V HA -0.221 3.899 4.120 0.000 0.000 0.246 102 V C 2.393 178.257 176.094 -0.384 0.000 1.047 102 V CA 1.637 63.800 62.300 -0.228 0.000 1.015 102 V CB -1.308 30.390 31.823 -0.209 0.000 0.642 102 V HN 0.051 nan 8.190 nan 0.000 0.446 103 L N 0.736 121.482 121.223 -0.795 0.000 2.079 103 L HA -0.149 4.192 4.340 0.000 0.000 0.210 103 L C 2.097 178.740 176.870 -0.379 0.000 1.081 103 L CA 1.898 56.317 54.840 -0.702 0.000 0.752 103 L CB -1.071 40.407 42.059 -0.969 0.000 0.896 103 L HN 0.314 nan 8.230 nan 0.000 0.433 104 N N -1.553 116.953 118.700 -0.323 0.000 2.142 104 N HA -0.244 4.496 4.740 0.000 0.000 0.186 104 N C 1.773 176.948 175.510 -0.558 0.000 1.023 104 N CA 1.472 54.296 53.050 -0.377 0.000 0.852 104 N CB -0.547 37.819 38.487 -0.201 0.000 0.998 104 N HN 0.503 nan 8.380 nan 0.000 0.424 105 Y N 1.878 121.954 120.300 -0.374 0.000 2.081 105 Y HA -0.188 4.363 4.550 0.000 0.000 0.280 105 Y C 2.071 177.827 175.900 -0.239 0.000 1.163 105 Y CA 1.553 59.503 58.100 -0.249 0.000 1.135 105 Y CB -0.620 37.770 38.460 -0.118 0.000 0.970 105 Y HN 0.007 nan 8.280 nan 0.000 0.498 106 L N -0.298 120.793 121.223 -0.221 0.000 2.043 106 L HA -0.314 4.026 4.340 0.000 0.000 0.212 106 L C 2.659 179.351 176.870 -0.297 0.000 1.075 106 L CA 1.962 56.646 54.840 -0.259 0.000 0.752 106 L CB -0.666 41.303 42.059 -0.150 0.000 0.891 106 L HN 0.189 nan 8.230 nan 0.000 0.432 107 R N -0.842 119.462 120.500 -0.326 0.000 2.073 107 R HA -0.173 4.167 4.340 0.000 0.000 0.234 107 R C 2.071 178.245 176.300 -0.210 0.000 1.134 107 R CA 1.987 57.930 56.100 -0.261 0.000 0.952 107 R CB -0.158 29.995 30.300 -0.244 0.000 0.850 107 R HN 0.668 nan 8.270 nan 0.000 0.433 108 H N -4.906 114.088 119.070 -0.127 0.000 3.400 108 H HA 0.388 4.944 4.556 0.000 0.000 0.251 108 H C 1.006 176.236 175.328 -0.165 0.000 1.040 108 H CA 0.271 56.252 56.048 -0.112 0.000 1.175 108 H CB 0.573 30.302 29.762 -0.055 0.000 1.487 108 H HN 0.236 nan 8.280 nan 0.000 0.505 109 G N 0.376 109.097 108.800 -0.133 0.000 2.176 109 G HA2 -0.253 3.707 3.960 0.000 0.000 0.232 109 G HA3 -0.253 3.707 3.960 0.000 0.000 0.232 109 G C -0.079 174.923 174.900 0.169 0.000 0.986 109 G CA 0.043 44.967 45.100 -0.294 0.000 0.643 109 G HN 0.478 nan 8.290 nan 0.000 0.522 110 K N -0.123 120.557 120.400 0.468 0.000 2.123 110 K HA 0.678 4.998 4.320 0.000 0.000 0.259 110 K C -0.424 176.440 176.600 0.440 0.000 0.960 110 K CA -0.958 55.546 56.287 0.361 0.000 0.872 110 K CB 2.341 34.901 32.500 0.099 0.000 1.079 110 K HN 0.217 nan 8.250 nan 0.000 0.440 111 L N 2.523 123.907 121.223 0.268 0.000 2.264 111 L HA 0.379 4.719 4.340 0.000 0.000 0.289 111 L C -1.245 175.705 176.870 0.133 0.000 1.044 111 L CA -0.225 54.721 54.840 0.175 0.000 0.807 111 L CB 1.265 43.360 42.059 0.060 0.000 1.192 111 L HN 0.310 nan 8.230 nan 0.000 0.425 112 V N 6.709 126.704 119.914 0.135 0.000 2.686 112 V HA 0.542 4.662 4.120 0.000 0.000 0.306 112 V C -0.320 175.820 176.094 0.076 0.000 1.065 112 V CA -0.376 61.983 62.300 0.098 0.000 0.894 112 V CB 1.818 33.711 31.823 0.116 0.000 1.004 112 V HN 0.688 nan 8.190 nan 0.000 0.424 113 I N 3.665 124.269 120.570 0.058 0.000 2.533 113 I HA 0.438 4.608 4.170 0.000 0.000 0.290 113 I C -0.307 175.836 176.117 0.044 0.000 1.056 113 I CA -0.697 60.636 61.300 0.056 0.000 1.057 113 I CB 2.316 40.352 38.000 0.060 0.000 1.240 113 I HN 0.517 nan 8.210 nan 0.000 0.423 114 N N 5.467 124.191 118.700 0.039 0.000 2.441 114 N HA 0.082 4.822 4.740 0.000 0.000 0.251 114 N C 0.915 176.443 175.510 0.029 0.000 1.242 114 N CA 0.041 53.108 53.050 0.028 0.000 0.898 114 N CB 1.167 39.665 38.487 0.018 0.000 1.100 114 N HN 0.529 nan 8.380 nan 0.000 0.443 115 K N 1.039 121.453 120.400 0.023 0.000 2.032 115 K HA -0.202 4.118 4.320 0.000 0.000 0.209 115 K C 0.637 177.253 176.600 0.026 0.000 1.048 115 K CA 1.846 58.146 56.287 0.023 0.000 0.927 115 K CB -0.227 32.283 32.500 0.016 0.000 0.712 115 K HN 0.670 nan 8.250 nan 0.000 0.441 116 D N 0.229 120.642 120.400 0.021 0.000 2.390 116 D HA -0.054 4.586 4.640 0.000 0.000 0.235 116 D C 0.108 176.427 176.300 0.031 0.000 1.040 116 D CA 0.274 54.286 54.000 0.021 0.000 0.923 116 D CB -0.060 40.746 40.800 0.010 0.000 0.886 116 D HN -0.077 nan 8.370 nan 0.000 0.532 117 L N 0.430 121.680 121.223 0.045 0.000 2.334 117 L HA 0.614 4.954 4.340 0.000 0.000 0.276 117 L C -0.562 176.390 176.870 0.136 0.000 1.014 117 L CA -1.000 53.888 54.840 0.079 0.000 0.815 117 L CB 1.700 43.794 42.059 0.059 0.000 1.268 117 L HN 0.058 nan 8.230 nan 0.000 0.428 118 A N 3.642 126.604 122.820 0.238 0.000 2.279 118 A HA 0.362 4.682 4.320 0.000 0.000 0.306 118 A C 0.943 178.615 177.584 0.147 0.000 1.300 118 A CA -0.499 51.643 52.037 0.176 0.000 0.925 118 A CB 0.017 19.113 19.000 0.160 0.000 1.152 118 A HN 0.811 nan 8.150 nan 0.000 0.544 119 E N 2.728 122.975 120.200 0.079 0.000 2.267 119 E HA -0.253 4.097 4.350 0.000 0.000 0.197 119 E C 0.670 177.267 176.600 -0.006 0.000 0.998 119 E CA 1.587 58.016 56.400 0.048 0.000 0.830 119 E CB -0.122 29.595 29.700 0.028 0.000 0.751 119 E HN 0.829 nan 8.360 nan 0.000 0.491 120 E N 1.062 121.240 120.200 -0.038 0.000 2.110 120 E HA -0.077 4.273 4.350 0.000 0.000 0.193 120 E C 2.197 178.680 176.600 -0.195 0.000 0.988 120 E CA 1.302 57.648 56.400 -0.089 0.000 0.804 120 E CB -0.657 28.995 29.700 -0.080 0.000 0.745 120 E HN 0.464 nan 8.360 nan 0.000 0.458 121 G N 0.313 108.900 108.800 -0.354 0.000 2.446 121 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 121 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 121 G C 1.689 176.294 174.900 -0.492 0.000 1.168 121 G CA 1.065 45.586 45.100 -0.966 0.000 0.771 121 G HN 0.213 nan 8.290 nan 0.000 0.551 122 V N 0.616 120.481 119.914 -0.082 0.000 2.548 122 V HA -0.073 4.047 4.120 0.000 0.000 0.249 122 V C 2.603 178.707 176.094 0.016 0.000 1.055 122 V CA 1.392 63.738 62.300 0.077 0.000 1.065 122 V CB -0.270 31.625 31.823 0.121 0.000 0.681 122 V HN 0.351 nan 8.190 nan 0.000 0.462 123 L N 0.181 121.383 121.223 -0.034 0.000 1.994 123 L HA -0.104 4.236 4.340 0.000 0.000 0.208 123 L C 2.483 179.338 176.870 -0.024 0.000 1.071 123 L CA 1.973 56.795 54.840 -0.030 0.000 0.745 123 L CB -0.874 41.159 42.059 -0.043 0.000 0.892 123 L HN 0.199 nan 8.230 nan 0.000 0.431 124 E N 0.093 120.253 120.200 -0.068 0.000 2.065 124 E HA -0.248 4.102 4.350 0.000 0.000 0.201 124 E C 2.088 178.689 176.600 0.002 0.000 1.016 124 E CA 1.702 58.065 56.400 -0.061 0.000 0.818 124 E CB -0.214 29.407 29.700 -0.132 0.000 0.749 124 E HN 0.593 nan 8.360 nan 0.000 0.453 125 E N 0.164 120.389 120.200 0.040 0.000 2.106 125 E HA -0.109 4.241 4.350 0.000 0.000 0.192 125 E C 2.034 178.824 176.600 0.318 0.000 0.984 125 E CA 0.890 57.404 56.400 0.190 0.000 0.806 125 E CB -0.339 29.565 29.700 0.340 0.000 0.750 125 E HN 0.231 nan 8.360 nan 0.000 0.458 126 A N 1.552 124.491 122.820 0.199 0.000 1.986 126 A HA -0.252 4.068 4.320 0.000 0.000 0.220 126 A C 2.003 179.665 177.584 0.130 0.000 1.171 126 A CA 1.757 53.886 52.037 0.154 0.000 0.640 126 A CB -0.383 18.639 19.000 0.036 0.000 0.811 126 A HN 0.257 nan 8.150 nan 0.000 0.451 127 E N -1.736 118.515 120.200 0.085 0.000 2.060 127 E HA -0.029 4.321 4.350 0.000 0.000 0.189 127 E C 1.780 178.384 176.600 0.007 0.000 0.974 127 E CA 0.783 57.203 56.400 0.033 0.000 0.808 127 E CB -0.299 29.404 29.700 0.004 0.000 0.768 127 E HN 0.638 nan 8.360 nan 0.000 0.453 128 F N 1.239 121.093 119.950 -0.160 0.000 2.043 128 F HA -0.314 4.213 4.527 0.000 0.000 0.297 128 F C 1.874 177.457 175.800 -0.362 0.000 1.118 128 F CA 1.778 59.570 58.000 -0.347 0.000 1.202 128 F CB -0.390 38.275 39.000 -0.558 0.000 0.965 128 F HN 0.012 nan 8.300 nan 0.000 0.482 129 Y N 0.044 120.404 120.300 0.101 0.000 2.509 129 Y HA -0.086 4.464 4.550 0.000 0.000 0.293 129 Y C 1.231 177.166 175.900 0.058 0.000 1.133 129 Y CA 1.078 59.251 58.100 0.121 0.000 1.283 129 Y CB -0.624 38.034 38.460 0.330 0.000 1.001 129 Y HN 0.262 nan 8.280 nan 0.000 0.555 130 N N 0.939 119.710 118.700 0.119 0.000 2.725 130 N HA -0.207 4.533 4.740 0.000 0.000 0.256 130 N C -1.009 174.556 175.510 0.092 0.000 1.087 130 N CA 0.087 53.170 53.050 0.056 0.000 0.690 130 N CB -1.203 37.281 38.487 -0.004 0.000 0.891 130 N HN 0.358 nan 8.380 nan 0.000 0.553 131 I N 2.540 123.173 120.570 0.105 0.000 2.318 131 I HA 0.041 4.211 4.170 0.000 0.000 0.285 131 I C 2.001 178.138 176.117 0.033 0.000 1.127 131 I CA -0.335 61.021 61.300 0.093 0.000 1.243 131 I CB 0.300 38.370 38.000 0.116 0.000 1.498 131 I HN 0.294 nan 8.210 nan 0.000 0.535 132 T N 0.388 114.957 114.554 0.025 0.000 2.594 132 T HA -0.332 4.018 4.350 0.000 0.000 0.266 132 T C 2.072 176.766 174.700 -0.010 0.000 1.070 132 T CA 2.237 64.338 62.100 0.002 0.000 1.166 132 T CB -0.793 68.076 68.868 0.002 0.000 0.862 132 T HN 0.618 nan 8.240 nan 0.000 0.436 133 S N 1.754 117.469 115.700 0.025 0.000 2.420 133 S HA -0.085 4.385 4.470 0.000 0.000 0.237 133 S C 1.950 176.495 174.600 -0.092 0.000 1.023 133 S CA 1.301 59.522 58.200 0.035 0.000 0.991 133 S CB -0.711 62.585 63.200 0.160 0.000 0.792 133 S HN 0.465 nan 8.310 nan 0.000 0.488 134 L N 1.056 122.139 121.223 -0.234 0.000 2.200 134 L HA 0.389 4.729 4.340 0.000 0.000 0.200 134 L C 2.170 178.898 176.870 -0.237 0.000 1.072 134 L CA 0.974 55.515 54.840 -0.499 0.000 0.787 134 L CB -0.468 41.155 42.059 -0.726 0.000 0.957 134 L HN 0.271 nan 8.230 nan 0.000 0.459 135 I N 0.162 120.655 120.570 -0.129 0.000 2.229 135 I HA -0.401 3.769 4.170 0.000 0.000 0.250 135 I C 2.548 178.624 176.117 -0.069 0.000 1.096 135 I CA 1.806 63.062 61.300 -0.072 0.000 1.358 135 I CB -0.654 37.324 38.000 -0.037 0.000 1.047 135 I HN 0.388 nan 8.210 nan 0.000 0.422 136 K N 1.626 121.985 120.400 -0.069 0.000 1.991 136 K HA -0.198 4.122 4.320 0.000 0.000 0.212 136 K C 2.217 178.783 176.600 -0.056 0.000 1.049 136 K CA 1.623 57.880 56.287 -0.050 0.000 0.932 136 K CB -0.193 32.285 32.500 -0.036 0.000 0.717 136 K HN 0.271 nan 8.250 nan 0.000 0.441 137 L N 0.902 122.073 121.223 -0.086 0.000 2.043 137 L HA -0.223 4.117 4.340 0.000 0.000 0.212 137 L C 2.474 179.308 176.870 -0.060 0.000 1.075 137 L CA 1.177 55.972 54.840 -0.075 0.000 0.752 137 L CB -0.590 41.396 42.059 -0.122 0.000 0.891 137 L HN 0.111 nan 8.230 nan 0.000 0.432 138 V N -0.305 119.565 119.914 -0.072 0.000 2.379 138 V HA -0.236 3.885 4.120 0.000 0.000 0.245 138 V C 2.435 178.510 176.094 -0.030 0.000 1.044 138 V CA 1.570 63.843 62.300 -0.046 0.000 1.036 138 V CB -0.519 31.276 31.823 -0.047 0.000 0.664 138 V HN 0.397 nan 8.190 nan 0.000 0.453 139 K N -0.091 120.290 120.400 -0.032 0.000 2.152 139 K HA -0.201 4.119 4.320 0.000 0.000 0.206 139 K C 1.830 178.419 176.600 -0.018 0.000 1.048 139 K CA 1.597 57.870 56.287 -0.024 0.000 0.933 139 K CB -0.268 32.218 32.500 -0.024 0.000 0.721 139 K HN 0.506 nan 8.250 nan 0.000 0.447 140 D N 0.873 121.261 120.400 -0.019 0.000 2.077 140 D HA -0.163 4.477 4.640 0.000 0.000 0.193 140 D C 1.787 178.081 176.300 -0.010 0.000 0.989 140 D CA 1.223 55.215 54.000 -0.013 0.000 0.831 140 D CB -0.167 40.626 40.800 -0.012 0.000 0.979 140 D HN -0.056 nan 8.370 nan 0.000 0.449 141 K N 0.719 121.113 120.400 -0.009 0.000 2.089 141 K HA -0.133 4.188 4.320 0.000 0.000 0.210 141 K C 2.147 178.746 176.600 -0.003 0.000 1.048 141 K CA 0.839 57.124 56.287 -0.003 0.000 0.926 141 K CB -0.471 32.029 32.500 0.000 0.000 0.714 141 K HN 0.178 nan 8.250 nan 0.000 0.448 142 I N -0.276 120.290 120.570 -0.006 0.000 2.113 142 I HA -0.308 3.862 4.170 0.000 0.000 0.238 142 I C 2.315 178.428 176.117 -0.006 0.000 1.070 142 I CA 1.495 62.792 61.300 -0.006 0.000 1.332 142 I CB -0.217 37.776 38.000 -0.010 0.000 1.044 142 I HN 0.149 nan 8.210 nan 0.000 0.402 143 R N 0.335 120.830 120.500 -0.008 0.000 2.115 143 R HA -0.175 4.165 4.340 0.000 0.000 0.230 143 R C 2.247 178.543 176.300 -0.007 0.000 1.111 143 R CA 1.146 57.241 56.100 -0.008 0.000 0.976 143 R CB -0.267 30.028 30.300 -0.009 0.000 0.870 143 R HN 0.419 nan 8.270 nan 0.000 0.445 144 E N 1.413 121.609 120.200 -0.006 0.000 2.058 144 E HA -0.253 4.097 4.350 0.000 0.000 0.194 144 E C 1.711 178.307 176.600 -0.006 0.000 0.997 144 E CA 1.637 58.034 56.400 -0.006 0.000 0.801 144 E CB 0.111 29.808 29.700 -0.004 0.000 0.746 144 E HN 0.235 nan 8.360 nan 0.000 0.450 145 R N 0.111 120.608 120.500 -0.005 0.000 2.299 145 R HA 0.049 4.389 4.340 0.000 0.000 0.197 145 R C 1.091 177.388 176.300 -0.005 0.000 0.971 145 R CA 1.244 57.341 56.100 -0.005 0.000 1.030 145 R CB -0.017 30.283 30.300 -0.001 0.000 0.932 145 R HN 0.075 nan 8.270 nan 0.000 0.477 146 D N 0.020 120.416 120.400 -0.005 0.000 2.240 146 D HA -0.041 4.599 4.640 0.000 0.000 0.206 146 D C 1.526 177.822 176.300 -0.006 0.000 0.963 146 D CA 1.432 55.428 54.000 -0.005 0.000 0.863 146 D CB 0.229 41.026 40.800 -0.006 0.000 0.973 146 D HN 0.378 nan 8.370 nan 0.000 0.501 147 S N -0.224 115.472 115.700 -0.007 0.000 2.428 147 S HA -0.071 4.399 4.470 0.000 0.000 0.230 147 S C 1.785 176.380 174.600 -0.008 0.000 1.014 147 S CA 0.589 58.785 58.200 -0.006 0.000 0.957 147 S CB -0.010 63.187 63.200 -0.006 0.000 0.784 147 S HN 0.063 nan 8.310 nan 0.000 0.499 148 K N 0.810 121.202 120.400 -0.012 0.000 2.243 148 K HA 0.018 4.338 4.320 0.000 0.000 0.201 148 K C 1.742 178.332 176.600 -0.017 0.000 1.051 148 K CA 1.223 57.498 56.287 -0.020 0.000 0.970 148 K CB -0.221 32.266 32.500 -0.021 0.000 0.755 148 K HN 0.414 nan 8.250 nan 0.000 0.465 149 T N 0.181 114.729 114.554 -0.010 0.000 2.706 149 T HA 0.008 4.358 4.350 0.000 0.000 0.255 149 T C 0.557 175.254 174.700 -0.005 0.000 1.048 149 T CA 0.803 62.899 62.100 -0.007 0.000 1.153 149 T CB 0.090 68.956 68.868 -0.004 0.000 0.865 149 T HN 0.029 nan 8.240 nan 0.000 0.414 150 S N 2.005 117.703 115.700 -0.003 0.000 2.498 150 S HA 0.528 4.998 4.470 0.000 0.000 0.324 150 S C -0.785 173.815 174.600 -0.001 0.000 1.071 150 S CA -0.707 57.492 58.200 -0.002 0.000 1.113 150 S CB 1.463 64.662 63.200 -0.003 0.000 0.976 150 S HN 0.283 nan 8.310 nan 0.000 0.462 151 Q N 3.228 123.029 119.800 0.002 0.000 2.296 151 Q HA 0.228 4.568 4.340 0.000 0.000 0.254 151 Q C -1.099 174.898 176.000 -0.005 0.000 0.936 151 Q CA -0.435 55.369 55.803 0.001 0.000 0.834 151 Q CB 1.715 30.460 28.738 0.012 0.000 1.340 151 Q HN 0.524 nan 8.270 nan 0.000 0.428 152 V N 5.165 125.072 119.914 -0.013 0.000 2.726 152 V HA -0.044 4.076 4.120 0.000 0.000 0.304 152 V C -1.739 174.336 176.094 -0.031 0.000 1.115 152 V CA -0.311 61.978 62.300 -0.018 0.000 1.264 152 V CB -0.709 31.103 31.823 -0.018 0.000 0.867 152 V HN 0.732 nan 8.190 nan 0.000 0.498 153 P HA -0.125 nan 4.420 nan 0.000 0.272 153 P C -0.082 177.164 177.300 -0.090 0.000 1.161 153 P CA 0.312 63.391 63.100 -0.036 0.000 0.756 153 P CB -0.068 31.621 31.700 -0.018 0.000 0.761 154 V N -0.004 119.830 119.914 -0.133 0.000 2.484 154 V HA -0.048 4.073 4.120 0.000 0.000 0.276 154 V C 0.713 176.546 176.094 -0.436 0.000 0.976 154 V CA -0.083 62.028 62.300 -0.315 0.000 1.141 154 V CB -0.980 30.609 31.823 -0.390 0.000 0.975 154 V HN 0.371 nan 8.190 nan 0.000 0.466 155 K N 4.157 124.356 120.400 -0.335 0.000 2.412 155 K HA 0.168 4.488 4.320 0.000 0.000 0.284 155 K C -0.215 176.165 176.600 -0.367 0.000 1.046 155 K CA -0.096 56.039 56.287 -0.253 0.000 0.999 155 K CB 0.072 32.476 32.500 -0.160 0.000 0.941 155 K HN 0.930 nan 8.250 nan 0.000 0.474 156 H N 1.207 120.211 119.070 -0.110 0.000 2.463 156 H HA 0.302 4.858 4.556 0.000 0.000 0.332 156 H C -0.590 174.585 175.328 -0.256 0.000 1.127 156 H CA -0.919 54.987 56.048 -0.237 0.000 1.238 156 H CB 1.529 31.152 29.762 -0.232 0.000 1.478 156 H HN 0.195 nan 8.280 nan 0.000 0.499 157 V N 3.604 123.368 119.914 -0.250 0.000 2.667 157 V HA 0.325 4.445 4.120 0.000 0.000 0.308 157 V C -0.862 175.084 176.094 -0.246 0.000 1.048 157 V CA -0.805 61.422 62.300 -0.123 0.000 0.928 157 V CB 1.072 32.877 31.823 -0.028 0.000 1.004 157 V HN 0.652 nan 8.190 nan 0.000 0.444 158 Y N 2.623 123.056 120.300 0.221 0.000 2.545 158 Y HA 0.843 5.393 4.550 0.000 0.000 0.348 158 Y C 0.230 176.223 175.900 0.155 0.000 1.002 158 Y CA -0.992 57.234 58.100 0.209 0.000 1.039 158 Y CB 2.180 40.697 38.460 0.094 0.000 1.271 158 Y HN 0.688 nan 8.280 nan 0.000 0.467 159 R N -0.257 120.376 120.500 0.222 0.000 2.680 159 R HA 0.772 5.112 4.340 0.000 0.000 0.269 159 R C -2.475 173.826 176.300 0.001 0.000 1.026 159 R CA -0.948 55.179 56.100 0.046 0.000 0.889 159 R CB 1.417 31.652 30.300 -0.108 0.000 1.241 159 R HN 0.422 nan 8.270 nan 0.000 0.463 160 V N 3.720 123.628 119.914 -0.011 0.000 2.257 160 V HA 0.248 4.368 4.120 0.000 0.000 0.269 160 V C -0.085 175.992 176.094 -0.029 0.000 1.040 160 V CA -0.774 61.518 62.300 -0.013 0.000 0.813 160 V CB 0.529 32.352 31.823 -0.001 0.000 1.065 160 V HN 0.509 nan 8.190 nan 0.000 0.457 161 L N 4.369 125.563 121.223 -0.048 0.000 2.452 161 L HA 0.444 4.784 4.340 0.000 0.000 0.267 161 L C 0.582 177.455 176.870 0.004 0.000 1.188 161 L CA 0.369 55.185 54.840 -0.040 0.000 0.821 161 L CB 0.092 42.113 42.059 -0.063 0.000 1.102 161 L HN 0.742 nan 8.230 nan 0.000 0.470 162 Q N 1.678 121.486 119.800 0.014 0.000 2.416 162 Q HA 0.850 5.190 4.340 0.000 0.000 0.279 162 Q C -1.021 175.010 176.000 0.052 0.000 1.101 162 Q CA -1.000 54.831 55.803 0.046 0.000 0.830 162 Q CB 2.419 31.177 28.738 0.034 0.000 1.402 162 Q HN 0.839 nan 8.270 nan 0.000 0.445 163 C N -1.466 117.889 119.300 0.091 0.000 3.303 163 C HA 0.416 4.876 4.460 0.000 0.000 0.340 163 C C -0.669 174.401 174.990 0.132 0.000 1.274 163 C CA -1.061 58.007 59.018 0.083 0.000 1.234 163 C CB 1.502 29.275 27.740 0.056 0.000 1.532 163 C HN 0.924 nan 8.230 nan 0.000 0.483 164 Q N 1.350 121.208 119.800 0.096 0.000 2.454 164 Q HA 0.114 4.454 4.340 0.000 0.000 0.247 164 Q C 1.516 177.611 176.000 0.158 0.000 1.028 164 Q CA 0.889 56.758 55.803 0.109 0.000 0.910 164 Q CB 0.943 29.718 28.738 0.062 0.000 1.276 164 Q HN 0.984 nan 8.270 nan 0.000 0.489 165 E N 1.321 121.640 120.200 0.197 0.000 2.065 165 E HA -0.308 4.042 4.350 0.000 0.000 0.201 165 E C 1.332 177.992 176.600 0.099 0.000 1.016 165 E CA 1.872 58.421 56.400 0.248 0.000 0.818 165 E CB -0.180 29.648 29.700 0.213 0.000 0.749 165 E HN 0.703 nan 8.360 nan 0.000 0.453 166 E N 2.054 122.292 120.200 0.063 0.000 2.047 166 E HA -0.253 4.097 4.350 0.000 0.000 0.191 166 E C 1.864 178.466 176.600 0.003 0.000 0.987 166 E CA 1.648 58.063 56.400 0.024 0.000 0.799 166 E CB -0.559 29.154 29.700 0.022 0.000 0.752 166 E HN 0.737 nan 8.360 nan 0.000 0.449 167 E N 1.481 121.688 120.200 0.012 0.000 2.505 167 E HA -0.059 4.291 4.350 0.000 0.000 0.197 167 E C 1.953 178.542 176.600 -0.018 0.000 1.111 167 E CA -0.029 56.371 56.400 -0.001 0.000 0.887 167 E CB -0.186 29.519 29.700 0.008 0.000 0.913 167 E HN 0.189 nan 8.360 nan 0.000 0.517 168 L N 1.338 122.537 121.223 -0.040 0.000 1.994 168 L HA -0.143 4.197 4.340 0.000 0.000 0.208 168 L C 1.996 178.801 176.870 -0.109 0.000 1.071 168 L CA 2.059 56.836 54.840 -0.106 0.000 0.745 168 L CB -1.113 40.810 42.059 -0.226 0.000 0.892 168 L HN 0.201 nan 8.230 nan 0.000 0.431 169 T N 0.121 114.616 114.554 -0.098 0.000 2.607 169 T HA -0.236 4.114 4.350 0.000 0.000 0.267 169 T C 1.834 176.498 174.700 -0.060 0.000 1.049 169 T CA 1.764 63.813 62.100 -0.085 0.000 1.162 169 T CB -0.089 68.739 68.868 -0.066 0.000 0.863 169 T HN 0.404 nan 8.240 nan 0.000 0.424 170 Q N 0.399 120.175 119.800 -0.041 0.000 2.065 170 Q HA -0.247 4.093 4.340 0.000 0.000 0.213 170 Q C 2.300 178.283 176.000 -0.027 0.000 1.012 170 Q CA 1.871 57.657 55.803 -0.028 0.000 0.876 170 Q CB -0.763 27.964 28.738 -0.018 0.000 0.954 170 Q HN 0.554 nan 8.270 nan 0.000 0.413 171 M N 0.579 120.162 119.600 -0.029 0.000 2.286 171 M HA -0.209 4.271 4.480 0.000 0.000 0.262 171 M C 2.344 178.633 176.300 -0.019 0.000 1.071 171 M CA 2.526 57.813 55.300 -0.022 0.000 1.091 171 M CB -0.323 32.268 32.600 -0.016 0.000 1.260 171 M HN 0.170 nan 8.290 nan 0.000 0.442 172 V N -1.059 118.836 119.914 -0.031 0.000 2.324 172 V HA -0.252 3.868 4.120 0.000 0.000 0.250 172 V C 2.448 178.523 176.094 -0.032 0.000 1.060 172 V CA 2.477 64.757 62.300 -0.034 0.000 1.042 172 V CB -2.111 29.636 31.823 -0.126 0.000 0.650 172 V HN 0.771 nan 8.190 nan 0.000 0.450 173 S N 2.086 117.760 115.700 -0.044 0.000 2.353 173 S HA -0.235 4.235 4.470 0.000 0.000 0.222 173 S C 1.848 176.443 174.600 -0.008 0.000 1.035 173 S CA 2.521 60.702 58.200 -0.031 0.000 1.025 173 S CB -1.159 62.021 63.200 -0.034 0.000 0.902 173 S HN 1.001 nan 8.310 nan 0.000 0.440 174 T N -0.566 113.985 114.554 -0.004 0.000 3.273 174 T HA 0.388 4.738 4.350 0.000 0.000 0.254 174 T C 0.400 175.112 174.700 0.020 0.000 1.002 174 T CA -0.402 61.703 62.100 0.007 0.000 0.913 174 T CB -0.733 68.136 68.868 0.002 0.000 1.056 174 T HN 0.472 nan 8.240 nan 0.000 0.576 175 M N 2.234 121.853 119.600 0.032 0.000 2.235 175 M HA 0.119 4.599 4.480 0.000 0.000 0.336 175 M C 0.730 177.086 176.300 0.093 0.000 1.146 175 M CA 0.225 55.558 55.300 0.055 0.000 1.018 175 M CB 0.476 33.135 32.600 0.098 0.000 1.694 175 M HN 0.320 nan 8.290 nan 0.000 0.451 176 S N 1.959 117.724 115.700 0.110 0.000 2.596 176 S HA -0.041 4.429 4.470 0.000 0.000 0.260 176 S C 0.969 175.752 174.600 0.304 0.000 1.336 176 S CA -0.402 57.917 58.200 0.197 0.000 0.993 176 S CB 0.676 63.993 63.200 0.195 0.000 0.923 176 S HN 0.944 nan 8.310 nan 0.000 0.567 177 D N 1.736 122.276 120.400 0.234 0.000 2.204 177 D HA -0.159 4.481 4.640 0.000 0.000 0.189 177 D C 1.340 177.706 176.300 0.110 0.000 1.006 177 D CA 1.979 56.063 54.000 0.141 0.000 0.855 177 D CB -0.459 40.400 40.800 0.097 0.000 0.946 177 D HN 0.671 nan 8.370 nan 0.000 0.448 178 G N -1.759 107.080 108.800 0.064 0.000 3.651 178 G HA2 0.205 4.165 3.960 0.000 0.000 0.279 178 G HA3 0.205 4.165 3.960 0.000 0.000 0.279 178 G C -0.578 174.252 174.900 -0.117 0.000 1.024 178 G CA -0.531 44.531 45.100 -0.064 0.000 0.813 178 G HN 0.052 nan 8.290 nan 0.000 0.518 179 W N 1.738 123.051 121.300 0.022 0.000 2.315 179 W HA 0.573 5.233 4.660 0.000 0.000 0.316 179 W C 0.146 176.687 176.519 0.037 0.000 1.211 179 W CA -0.833 56.523 57.345 0.017 0.000 1.201 179 W CB 1.188 30.659 29.460 0.018 0.000 1.184 179 W HN -0.296 nan 8.180 nan 0.000 0.544 180 K N 3.169 123.716 120.400 0.245 0.000 2.118 180 K HA 0.274 4.594 4.320 0.000 0.000 0.267 180 K C -0.724 176.017 176.600 0.235 0.000 0.991 180 K CA -1.179 55.224 56.287 0.194 0.000 0.916 180 K CB 0.596 33.157 32.500 0.102 0.000 1.041 180 K HN 0.425 nan 8.250 nan 0.000 0.455 181 F N 2.811 122.816 119.950 0.093 0.000 2.495 181 F HA 0.028 4.555 4.527 0.000 0.000 0.365 181 F C 1.089 176.931 175.800 0.070 0.000 1.090 181 F CA 0.404 58.447 58.000 0.072 0.000 1.235 181 F CB 0.716 39.740 39.000 0.040 0.000 1.119 181 F HN 0.496 nan 8.300 nan 0.000 0.562 182 E N 3.144 122.924 120.200 -0.701 0.000 2.121 182 E HA 0.025 4.375 4.350 0.000 0.000 0.194 182 E C -0.366 175.731 176.600 -0.837 0.000 0.940 182 E CA 0.383 56.473 56.400 -0.516 0.000 0.884 182 E CB 0.111 29.689 29.700 -0.203 0.000 0.874 182 E HN 0.763 nan 8.360 nan 0.000 0.471 183 Q N 0.085 119.292 119.800 -0.989 0.000 2.391 183 Q HA 0.445 4.786 4.340 0.000 0.000 0.279 183 Q C -2.015 173.782 176.000 -0.339 0.000 1.028 183 Q CA -0.600 54.862 55.803 -0.567 0.000 0.836 183 Q CB 1.767 30.377 28.738 -0.213 0.000 1.414 183 Q HN 0.075 nan 8.270 nan 0.000 0.397 184 L N 3.185 124.482 121.223 0.123 0.000 2.333 184 L HA 0.695 5.035 4.340 0.000 0.000 0.280 184 L C -1.636 175.362 176.870 0.214 0.000 1.004 184 L CA -0.514 54.490 54.840 0.275 0.000 0.820 184 L CB 1.995 44.294 42.059 0.400 0.000 1.247 184 L HN 0.575 nan 8.230 nan 0.000 0.416 185 V N 3.442 123.488 119.914 0.220 0.000 2.555 185 V HA 0.550 4.670 4.120 0.000 0.000 0.302 185 V C -0.061 176.180 176.094 0.245 0.000 1.038 185 V CA -0.587 61.822 62.300 0.180 0.000 0.887 185 V CB 1.924 33.797 31.823 0.083 0.000 0.991 185 V HN 0.804 nan 8.190 nan 0.000 0.434 186 S N 3.235 119.011 115.700 0.126 0.000 2.508 186 S HA 0.623 5.093 4.470 0.000 0.000 0.284 186 S C -0.220 174.274 174.600 -0.176 0.000 1.192 186 S CA -0.366 57.732 58.200 -0.170 0.000 1.070 186 S CB 0.839 63.932 63.200 -0.177 0.000 1.004 186 S HN 0.490 nan 8.310 nan 0.000 0.493 201 F N 1.424 121.382 119.950 0.013 0.000 2.565 201 F HA 0.542 5.069 4.527 -0.000 0.000 0.313 201 F C -0.265 175.546 175.800 0.018 0.000 1.091 201 F CA -0.691 57.322 58.000 0.021 0.000 0.915 201 F CB 1.823 40.843 39.000 0.033 0.000 1.208 201 F HN -0.127 nan 8.300 nan 0.000 0.453 202 L N 2.866 124.212 121.223 0.205 0.000 2.296 202 L HA 0.497 4.837 4.340 0.000 0.000 0.286 202 L C -0.974 175.976 176.870 0.134 0.000 1.023 202 L CA -0.674 54.240 54.840 0.123 0.000 0.812 202 L CB 1.655 43.750 42.059 0.060 0.000 1.223 202 L HN 0.674 nan 8.230 nan 0.000 0.421 203 C N 4.894 124.254 119.300 0.099 0.000 2.301 203 C HA 0.618 5.078 4.460 0.000 0.000 0.323 203 C C 0.108 175.103 174.990 0.008 0.000 1.265 203 C CA -0.466 58.605 59.018 0.088 0.000 1.503 203 C CB 0.747 28.572 27.740 0.142 0.000 2.195 203 C HN 0.553 nan 8.230 nan 0.000 0.477 204 V N 6.788 126.661 119.914 -0.068 0.000 2.509 204 V HA 0.600 4.720 4.120 0.000 0.000 0.284 204 V C 0.229 176.272 176.094 -0.084 0.000 1.047 204 V CA -0.060 62.200 62.300 -0.066 0.000 0.952 204 V CB 1.398 33.174 31.823 -0.079 0.000 0.988 204 V HN 0.746 nan 8.190 nan 0.000 0.469 205 V N 4.175 124.110 119.914 0.035 0.000 3.007 205 V HA 0.887 5.007 4.120 0.000 0.000 0.311 205 V C -0.286 175.983 176.094 0.292 0.000 1.120 205 V CA 0.024 62.390 62.300 0.109 0.000 0.980 205 V CB 2.926 34.770 31.823 0.035 0.000 1.033 205 V HN 1.099 nan 8.190 nan 0.000 0.429 206 S N 4.168 120.082 115.700 0.355 0.000 2.661 206 S HA 0.874 5.344 4.470 0.000 0.000 0.285 206 S C -1.079 173.566 174.600 0.076 0.000 1.138 206 S CA -0.768 57.514 58.200 0.136 0.000 0.855 206 S CB 2.283 65.373 63.200 -0.184 0.000 1.136 206 S HN 1.009 nan 8.310 nan 0.000 0.484 207 K N 0.221 120.407 120.400 -0.356 0.000 2.572 207 K HA 0.347 4.667 4.320 0.000 0.000 0.263 207 K C -1.315 175.071 176.600 -0.357 0.000 0.932 207 K CA -0.425 55.505 56.287 -0.595 0.000 0.838 207 K CB 1.882 33.420 32.500 -1.604 0.000 1.366 207 K HN 0.811 nan 8.250 nan 0.000 0.425 208 E N 2.222 122.253 120.200 -0.281 0.000 2.351 208 E HA 0.361 4.711 4.350 0.000 0.000 0.255 208 E C -0.632 175.648 176.600 -0.533 0.000 1.188 208 E CA -0.679 55.488 56.400 -0.389 0.000 0.940 208 E CB 0.934 30.413 29.700 -0.367 0.000 1.094 208 E HN 0.335 nan 8.360 nan 0.000 0.474 209 L N 1.383 122.200 121.223 -0.677 0.000 2.409 209 L HA 0.425 4.765 4.340 0.000 0.000 0.272 209 L C -0.732 175.750 176.870 -0.646 0.000 0.980 209 L CA -0.393 54.128 54.840 -0.532 0.000 0.826 209 L CB 1.308 43.175 42.059 -0.320 0.000 1.268 209 L HN 0.593 nan 8.230 nan 0.000 0.407 210 H N 0.000 119.002 119.070 -0.114 0.000 2.539 210 H HA 0.000 4.556 4.556 0.000 0.000 0.296 210 H CA 0.000 55.996 56.048 -0.087 0.000 1.023 210 H CB 0.000 29.714 29.762 -0.080 0.000 1.292 210 H HN 0.000 nan 8.280 nan 0.000 0.496