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 3gzr_1_B DATA FIRST_RESID 30 DATA SEQUENCE GEGTDAIQAL IQAYFTAWNT NAPERFAEIF WPDGSWVNVV GXHWRGRDQI DATA SEQUENCE VFAHTAFLKT IFKDCKQELV TIEARTIAPG SALAVVTLIQ DAYVTPDGRQ DATA SEQUENCE XPRAHDRLTL LAVEREGVWR FIHGHNTIVN PDAANNDPVL R 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 30 G HA2 0.000 nan 3.960 nan 0.000 0.244 30 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 30 G C 0.000 174.873 174.900 -0.044 0.000 0.946 30 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 31 E N -0.081 120.108 120.200 -0.018 0.000 2.046 31 E HA 0.068 4.420 4.350 0.004 0.000 0.190 31 E C 2.540 179.008 176.600 -0.221 0.000 0.982 31 E CA 1.726 58.108 56.400 -0.030 0.000 0.800 31 E CB -0.378 29.386 29.700 0.106 0.000 0.756 31 E HN 0.584 nan 8.360 nan 0.000 0.449 32 G N -0.057 108.620 108.800 -0.204 0.000 2.418 32 G HA2 -0.306 3.657 3.960 0.004 0.000 0.217 32 G HA3 -0.306 3.657 3.960 0.004 0.000 0.217 32 G C 1.755 176.340 174.900 -0.525 0.000 1.158 32 G CA 1.491 46.244 45.100 -0.578 0.000 0.771 32 G HN 0.417 nan 8.290 nan 0.000 0.545 33 T N 0.211 114.615 114.554 -0.249 0.000 2.737 33 T HA -0.123 4.230 4.350 0.004 0.000 0.265 33 T C 2.029 176.606 174.700 -0.204 0.000 1.038 33 T CA 2.000 63.996 62.100 -0.174 0.000 1.144 33 T CB -0.435 68.381 68.868 -0.086 0.000 0.866 33 T HN 0.169 nan 8.240 nan 0.000 0.434 34 D N 1.116 121.394 120.400 -0.204 0.000 2.117 34 D HA 0.015 4.658 4.640 0.004 0.000 0.197 34 D C 2.417 178.564 176.300 -0.254 0.000 0.987 34 D CA 1.398 55.292 54.000 -0.176 0.000 0.829 34 D CB -0.668 40.055 40.800 -0.127 0.000 0.961 34 D HN 0.580 nan 8.370 nan 0.000 0.460 35 A N 0.867 123.411 122.820 -0.460 0.000 1.898 35 A HA -0.101 4.221 4.320 0.004 0.000 0.216 35 A C 2.312 179.631 177.584 -0.442 0.000 1.181 35 A CA 0.750 52.435 52.037 -0.587 0.000 0.620 35 A CB -0.700 17.451 19.000 -1.416 0.000 0.819 35 A HN 0.255 nan 8.150 nan 0.000 0.442 36 I N -0.792 119.515 120.570 -0.439 0.000 2.394 36 I HA -0.232 3.940 4.170 0.004 0.000 0.251 36 I C 2.456 178.529 176.117 -0.073 0.000 1.136 36 I CA 0.979 62.159 61.300 -0.200 0.000 1.425 36 I CB -0.160 37.790 38.000 -0.084 0.000 1.079 36 I HN 0.359 nan 8.210 nan 0.000 0.425 37 Q N 0.673 120.421 119.800 -0.087 0.000 2.112 37 Q HA -0.243 4.099 4.340 0.004 0.000 0.206 37 Q C 2.323 178.321 176.000 -0.003 0.000 0.987 37 Q CA 1.984 57.775 55.803 -0.021 0.000 0.858 37 Q CB -0.440 28.273 28.738 -0.042 0.000 0.905 37 Q HN 0.657 nan 8.270 nan 0.000 0.420 38 A N 0.770 123.555 122.820 -0.059 0.000 1.898 38 A HA -0.115 4.207 4.320 0.004 0.000 0.216 38 A C 2.262 179.823 177.584 -0.038 0.000 1.181 38 A CA 0.944 52.955 52.037 -0.044 0.000 0.620 38 A CB -0.675 18.280 19.000 -0.074 0.000 0.819 38 A HN 0.287 nan 8.150 nan 0.000 0.442 39 L N -0.545 120.604 121.223 -0.124 0.000 2.046 39 L HA -0.191 4.152 4.340 0.004 0.000 0.208 39 L C 2.455 179.393 176.870 0.114 0.000 1.077 39 L CA 1.252 55.955 54.840 -0.229 0.000 0.747 39 L CB -0.512 41.084 42.059 -0.771 0.000 0.896 39 L HN 0.380 nan 8.230 nan 0.000 0.432 40 I N -0.893 119.842 120.570 0.275 0.000 2.179 40 I HA -0.277 3.896 4.170 0.004 0.000 0.242 40 I C 2.693 179.081 176.117 0.451 0.000 1.088 40 I CA 1.013 62.590 61.300 0.462 0.000 1.357 40 I CB -0.331 37.888 38.000 0.366 0.000 1.051 40 I HN 0.335 nan 8.210 nan 0.000 0.409 41 Q N 0.596 120.560 119.800 0.273 0.000 2.124 41 Q HA -0.168 4.174 4.340 0.004 0.000 0.202 41 Q C 2.454 178.590 176.000 0.227 0.000 0.977 41 Q CA 1.870 57.815 55.803 0.237 0.000 0.850 41 Q CB -0.493 28.320 28.738 0.125 0.000 0.901 41 Q HN 0.588 nan 8.270 nan 0.000 0.429 42 A N -0.070 122.853 122.820 0.171 0.000 1.930 42 A HA -0.196 4.126 4.320 0.004 0.000 0.217 42 A C 2.000 179.684 177.584 0.166 0.000 1.175 42 A CA 1.259 53.364 52.037 0.114 0.000 0.627 42 A CB -0.838 18.186 19.000 0.040 0.000 0.815 42 A HN 0.417 nan 8.150 nan 0.000 0.443 43 Y N -0.550 119.847 120.300 0.162 0.000 2.114 43 Y HA -0.235 4.318 4.550 0.005 0.000 0.284 43 Y C 1.937 177.882 175.900 0.074 0.000 1.143 43 Y CA 2.179 60.392 58.100 0.189 0.000 1.135 43 Y CB -0.439 38.092 38.460 0.118 0.000 0.980 43 Y HN 0.283 nan 8.280 nan 0.000 0.499 44 F N -0.594 119.603 119.950 0.413 0.000 2.234 44 F HA -0.173 4.356 4.527 0.003 0.000 0.299 44 F C 2.431 178.335 175.800 0.173 0.000 1.087 44 F CA 1.661 59.824 58.000 0.272 0.000 1.340 44 F CB -0.787 38.344 39.000 0.219 0.000 1.031 44 F HN -0.055 nan 8.300 nan 0.000 0.500 45 T N -0.159 114.532 114.554 0.229 0.000 2.746 45 T HA -0.190 4.163 4.350 0.004 0.000 0.267 45 T C 2.304 177.011 174.700 0.012 0.000 1.039 45 T CA 1.273 63.440 62.100 0.112 0.000 1.142 45 T CB -0.561 68.348 68.868 0.068 0.000 0.866 45 T HN 0.303 nan 8.240 nan 0.000 0.444 46 A N 1.384 124.138 122.820 -0.110 0.000 1.902 46 A HA -0.121 4.201 4.320 0.004 0.000 0.217 46 A C 2.148 179.572 177.584 -0.268 0.000 1.181 46 A CA 1.324 53.138 52.037 -0.371 0.000 0.623 46 A CB -1.024 17.437 19.000 -0.899 0.000 0.818 46 A HN 0.704 nan 8.150 nan 0.000 0.443 47 W N 1.304 122.464 121.300 -0.233 0.000 2.332 47 W HA -0.177 4.485 4.660 0.003 0.000 0.321 47 W C 1.547 178.064 176.519 -0.002 0.000 1.219 47 W CA 2.102 59.427 57.345 -0.033 0.000 1.277 47 W CB -0.567 28.883 29.460 -0.017 0.000 1.161 47 W HN 0.389 nan 8.180 nan 0.000 0.476 48 N N -0.263 118.660 118.700 0.372 0.000 2.331 48 N HA -0.122 4.620 4.740 0.004 0.000 0.180 48 N C 1.564 177.136 175.510 0.104 0.000 1.019 48 N CA 2.177 55.395 53.050 0.279 0.000 0.881 48 N CB -0.671 37.972 38.487 0.259 0.000 0.972 48 N HN 0.263 nan 8.380 nan 0.000 0.435 49 T N -2.257 112.317 114.554 0.033 0.000 3.122 49 T HA 0.128 4.481 4.350 0.004 0.000 0.250 49 T C 0.189 174.847 174.700 -0.070 0.000 1.067 49 T CA -0.429 61.660 62.100 -0.018 0.000 0.966 49 T CB -0.164 68.687 68.868 -0.028 0.000 1.002 49 T HN 0.027 nan 8.240 nan 0.000 0.542 50 N N 1.384 120.019 118.700 -0.109 0.000 2.714 50 N HA -0.145 4.597 4.740 0.004 0.000 0.253 50 N C -0.120 175.286 175.510 -0.172 0.000 1.024 50 N CA 0.773 53.729 53.050 -0.156 0.000 0.726 50 N CB -1.364 37.056 38.487 -0.113 0.000 0.908 50 N HN 0.783 nan 8.380 nan 0.000 0.542 51 A N 0.181 122.860 122.820 -0.236 0.000 3.218 51 A HA 0.385 4.707 4.320 0.004 0.000 0.321 51 A C -0.894 176.441 177.584 -0.416 0.000 1.012 51 A CA -0.882 50.999 52.037 -0.260 0.000 0.948 51 A CB 0.681 19.548 19.000 -0.222 0.000 1.050 51 A HN 0.052 nan 8.150 nan 0.000 0.492 52 P HA -0.188 nan 4.420 nan 0.000 0.225 52 P C 1.072 178.234 177.300 -0.230 0.000 1.148 52 P CA 1.073 63.968 63.100 -0.343 0.000 0.779 52 P CB 0.232 31.909 31.700 -0.038 0.000 0.780 53 E N 1.303 121.389 120.200 -0.190 0.000 2.333 53 E HA -0.182 4.170 4.350 0.004 0.000 0.198 53 E C 1.595 178.117 176.600 -0.131 0.000 1.007 53 E CA 0.870 57.198 56.400 -0.120 0.000 0.845 53 E CB -0.734 28.905 29.700 -0.101 0.000 0.766 53 E HN 0.330 nan 8.360 nan 0.000 0.507 54 R N -0.627 119.721 120.500 -0.254 0.000 2.275 54 R HA 0.102 4.445 4.340 0.004 0.000 0.199 54 R C 1.761 177.974 176.300 -0.145 0.000 0.989 54 R CA 0.515 56.482 56.100 -0.222 0.000 1.016 54 R CB -0.215 29.910 30.300 -0.291 0.000 0.918 54 R HN 0.115 nan 8.270 nan 0.000 0.473 55 F N 1.057 121.000 119.950 -0.011 0.000 2.234 55 F HA -0.050 4.480 4.527 0.004 0.000 0.299 55 F C 2.532 178.448 175.800 0.193 0.000 1.087 55 F CA 0.891 58.950 58.000 0.098 0.000 1.340 55 F CB -0.658 38.342 39.000 0.000 0.000 1.031 55 F HN 0.023 nan 8.300 nan 0.000 0.500 56 A N -0.081 122.887 122.820 0.248 0.000 1.978 56 A HA -0.170 4.152 4.320 0.004 0.000 0.220 56 A C 2.146 179.818 177.584 0.147 0.000 1.170 56 A CA 1.572 53.720 52.037 0.185 0.000 0.636 56 A CB -0.485 18.571 19.000 0.094 0.000 0.810 56 A HN 0.249 nan 8.150 nan 0.000 0.448 57 E N -0.073 120.177 120.200 0.084 0.000 2.268 57 E HA -0.110 4.242 4.350 0.004 0.000 0.195 57 E C 1.673 178.226 176.600 -0.077 0.000 0.995 57 E CA 1.334 57.732 56.400 -0.003 0.000 0.836 57 E CB -0.316 29.369 29.700 -0.025 0.000 0.763 57 E HN 0.949 nan 8.360 nan 0.000 0.491 58 I N -3.840 116.718 120.570 -0.019 0.000 3.976 58 I HA 0.283 4.456 4.170 0.004 0.000 0.337 58 I C -0.157 175.696 176.117 -0.440 0.000 1.359 58 I CA -0.206 60.947 61.300 -0.245 0.000 1.098 58 I CB 0.124 37.999 38.000 -0.208 0.000 1.027 58 I HN -0.291 nan 8.210 nan 0.000 0.394 59 F N 0.551 120.470 119.950 -0.052 0.000 2.532 59 F HA 0.535 5.064 4.527 0.004 0.000 0.321 59 F C -0.248 175.493 175.800 -0.098 0.000 1.089 59 F CA -0.778 57.230 58.000 0.013 0.000 0.926 59 F CB 1.006 40.102 39.000 0.160 0.000 1.168 59 F HN -0.078 nan 8.300 nan 0.000 0.459 60 W N 3.653 125.158 121.300 0.341 0.000 2.150 60 W HA 0.246 4.909 4.660 0.005 0.000 0.341 60 W C -1.487 175.174 176.519 0.237 0.000 1.276 60 W CA -1.133 56.350 57.345 0.231 0.000 1.238 60 W CB -0.012 29.560 29.460 0.186 0.000 1.128 60 W HN 0.360 nan 8.180 nan 0.000 0.581 61 P HA -0.210 nan 4.420 nan 0.000 0.218 61 P C 0.752 178.203 177.300 0.252 0.000 1.148 61 P CA 1.756 65.024 63.100 0.279 0.000 0.822 61 P CB 0.058 31.887 31.700 0.216 0.000 0.784 62 D N -0.990 119.577 120.400 0.279 0.000 2.325 62 D HA 0.067 4.710 4.640 0.004 0.000 0.234 62 D C 0.957 177.438 176.300 0.301 0.000 1.122 62 D CA -0.132 54.006 54.000 0.230 0.000 0.850 62 D CB -0.803 40.090 40.800 0.156 0.000 0.921 62 D HN -0.014 nan 8.370 nan 0.000 0.513 63 G N 0.167 109.202 108.800 0.392 0.000 2.636 63 G HA2 0.399 4.361 3.960 0.004 0.000 0.246 63 G HA3 0.399 4.361 3.960 0.004 0.000 0.246 63 G C -0.045 175.102 174.900 0.412 0.000 1.216 63 G CA -0.058 45.328 45.100 0.478 0.000 0.854 63 G HN 0.339 nan 8.290 nan 0.000 0.572 64 S N -0.815 115.199 115.700 0.524 0.000 2.651 64 S HA 0.772 5.244 4.470 0.004 0.000 0.279 64 S C -1.469 173.489 174.600 0.597 0.000 1.148 64 S CA -0.960 57.575 58.200 0.559 0.000 0.837 64 S CB 2.334 65.882 63.200 0.579 0.000 1.138 64 S HN 0.925 nan 8.310 nan 0.000 0.478 65 W N 0.442 121.894 121.300 0.254 0.000 3.363 65 W HA 0.567 5.230 4.660 0.004 0.000 0.306 65 W C -2.585 173.849 176.519 -0.141 0.000 1.253 65 W CA -0.637 56.708 57.345 -0.000 0.000 1.195 65 W CB 1.837 31.442 29.460 0.242 0.000 1.366 65 W HN 0.709 nan 8.180 nan 0.000 0.551 66 V N 5.829 125.382 119.914 -0.602 0.000 2.525 66 V HA 0.204 4.326 4.120 0.004 0.000 0.299 66 V C 0.332 176.042 176.094 -0.640 0.000 1.034 66 V CA -0.729 61.167 62.300 -0.673 0.000 0.863 66 V CB 1.338 32.516 31.823 -1.074 0.000 0.999 66 V HN 0.540 nan 8.190 nan 0.000 0.423 67 N N 4.166 122.639 118.700 -0.378 0.000 2.476 67 N HA 0.210 4.953 4.740 0.004 0.000 0.287 67 N C 1.256 176.713 175.510 -0.088 0.000 1.262 67 N CA 0.019 53.010 53.050 -0.098 0.000 0.980 67 N CB 1.212 39.678 38.487 -0.034 0.000 1.163 67 N HN 0.451 nan 8.380 nan 0.000 0.592 68 V N -2.233 117.701 119.914 0.034 0.000 2.867 68 V HA -0.077 4.046 4.120 0.004 0.000 0.260 68 V C 1.495 177.616 176.094 0.045 0.000 1.099 68 V CA 1.721 64.054 62.300 0.056 0.000 1.122 68 V CB -1.246 30.644 31.823 0.111 0.000 0.708 68 V HN 0.567 nan 8.190 nan 0.000 0.490 69 V N -1.900 118.031 119.914 0.028 0.000 3.376 69 V HA 0.822 4.944 4.120 0.004 0.000 0.313 69 V C 0.992 177.079 176.094 -0.011 0.000 1.393 69 V CA -0.097 62.220 62.300 0.028 0.000 1.125 69 V CB -1.227 30.631 31.823 0.058 0.000 1.037 69 V HN 1.317 nan 8.190 nan 0.000 0.440 73 W N 4.984 126.433 121.300 0.248 0.000 2.433 73 W HA 0.467 5.130 4.660 0.004 0.000 0.315 73 W C -0.178 176.383 176.519 0.070 0.000 1.087 73 W CA -0.826 56.581 57.345 0.102 0.000 1.205 73 W CB 1.195 30.747 29.460 0.152 0.000 1.288 73 W HN 0.477 nan 8.180 nan 0.000 0.504 74 R N 1.838 122.438 120.500 0.167 0.000 2.337 74 R HA 0.584 4.926 4.340 0.004 0.000 0.319 74 R C 0.238 176.605 176.300 0.113 0.000 0.954 74 R CA -0.500 55.649 56.100 0.082 0.000 0.840 74 R CB 1.267 31.530 30.300 -0.062 0.000 1.164 74 R HN 0.701 nan 8.270 nan 0.000 0.472 75 G N 1.537 110.432 108.800 0.157 0.000 2.705 75 G HA2 -0.242 3.720 3.960 0.004 0.000 0.686 75 G HA3 -0.242 3.720 3.960 0.004 0.000 0.686 75 G C 0.180 175.140 174.900 0.101 0.000 1.285 75 G CA -0.304 44.874 45.100 0.131 0.000 0.800 75 G HN 0.695 nan 8.290 nan 0.000 0.611 76 R N 0.126 120.686 120.500 0.100 0.000 2.096 76 R HA -0.101 4.242 4.340 0.004 0.000 0.235 76 R C 2.020 178.301 176.300 -0.031 0.000 1.127 76 R CA 2.223 58.337 56.100 0.024 0.000 0.968 76 R CB -0.269 30.099 30.300 0.113 0.000 0.861 76 R HN 0.618 nan 8.270 nan 0.000 0.440 77 D N 0.366 120.768 120.400 0.004 0.000 2.123 77 D HA -0.182 4.461 4.640 0.004 0.000 0.196 77 D C 1.945 178.219 176.300 -0.044 0.000 0.992 77 D CA 1.253 55.245 54.000 -0.013 0.000 0.833 77 D CB -0.189 40.602 40.800 -0.015 0.000 0.954 77 D HN 0.404 nan 8.370 nan 0.000 0.455 78 Q N -0.089 119.676 119.800 -0.058 0.000 2.084 78 Q HA -0.076 4.266 4.340 0.004 0.000 0.202 78 Q C 2.505 178.367 176.000 -0.229 0.000 0.978 78 Q CA 0.710 56.447 55.803 -0.110 0.000 0.844 78 Q CB -0.026 28.706 28.738 -0.010 0.000 0.898 78 Q HN 0.354 nan 8.270 nan 0.000 0.426 79 I N 0.010 120.488 120.570 -0.152 0.000 2.163 79 I HA -0.282 3.890 4.170 0.004 0.000 0.243 79 I C 2.227 178.104 176.117 -0.400 0.000 1.085 79 I CA 1.021 62.159 61.300 -0.271 0.000 1.347 79 I CB -0.288 37.435 38.000 -0.462 0.000 1.044 79 I HN 0.043 nan 8.210 nan 0.000 0.408 80 V N 0.299 120.023 119.914 -0.316 0.000 2.379 80 V HA -0.279 3.843 4.120 0.004 0.000 0.245 80 V C 2.238 178.231 176.094 -0.169 0.000 1.044 80 V CA 1.720 63.892 62.300 -0.215 0.000 1.036 80 V CB -0.693 31.082 31.823 -0.080 0.000 0.664 80 V HN 0.333 nan 8.190 nan 0.000 0.453 81 F N 1.483 121.257 119.950 -0.294 0.000 2.095 81 F HA -0.212 4.318 4.527 0.005 0.000 0.298 81 F C 2.296 177.825 175.800 -0.451 0.000 1.104 81 F CA 1.745 59.559 58.000 -0.310 0.000 1.232 81 F CB -0.408 38.421 39.000 -0.284 0.000 0.987 81 F HN 0.082 nan 8.300 nan 0.000 0.475 82 A N -0.861 121.653 122.820 -0.510 0.000 1.898 82 A HA -0.193 4.130 4.320 0.004 0.000 0.216 82 A C 1.865 179.039 177.584 -0.684 0.000 1.181 82 A CA 1.857 53.353 52.037 -0.901 0.000 0.620 82 A CB -1.261 16.538 19.000 -2.000 0.000 0.819 82 A HN 0.565 nan 8.150 nan 0.000 0.442 83 H N -0.324 118.379 119.070 -0.612 0.000 2.352 83 H HA -0.081 4.478 4.556 0.004 0.000 0.299 83 H C 2.355 177.524 175.328 -0.266 0.000 1.097 83 H CA 2.192 58.022 56.048 -0.364 0.000 1.311 83 H CB -0.398 29.030 29.762 -0.557 0.000 1.377 83 H HN 0.452 nan 8.280 nan 0.000 0.504 84 T N 0.036 114.477 114.554 -0.189 0.000 2.708 84 T HA -0.171 4.182 4.350 0.004 0.000 0.266 84 T C 2.355 176.845 174.700 -0.349 0.000 1.037 84 T CA 1.266 63.221 62.100 -0.241 0.000 1.146 84 T CB -0.583 68.110 68.868 -0.292 0.000 0.865 84 T HN 0.495 nan 8.240 nan 0.000 0.435 85 A N 1.021 123.511 122.820 -0.549 0.000 1.908 85 A HA -0.037 4.286 4.320 0.004 0.000 0.218 85 A C 1.967 179.318 177.584 -0.388 0.000 1.181 85 A CA 1.474 53.164 52.037 -0.578 0.000 0.627 85 A CB -0.926 17.595 19.000 -0.799 0.000 0.818 85 A HN 0.443 nan 8.150 nan 0.000 0.445 86 F N -0.391 119.405 119.950 -0.256 0.000 2.206 86 F HA 0.055 4.584 4.527 0.003 0.000 0.298 86 F C 2.029 177.700 175.800 -0.215 0.000 1.090 86 F CA 0.595 58.446 58.000 -0.250 0.000 1.323 86 F CB -0.696 38.206 39.000 -0.163 0.000 1.028 86 F HN 0.066 nan 8.300 nan 0.000 0.492 87 L N -0.056 121.139 121.223 -0.045 0.000 2.141 87 L HA -0.201 4.142 4.340 0.004 0.000 0.209 87 L C 2.421 179.218 176.870 -0.121 0.000 1.094 87 L CA 1.279 56.026 54.840 -0.155 0.000 0.763 87 L CB -0.512 41.377 42.059 -0.283 0.000 0.908 87 L HN 0.083 nan 8.230 nan 0.000 0.437 88 K N -0.594 119.726 120.400 -0.133 0.000 2.288 88 K HA -0.113 4.209 4.320 0.004 0.000 0.201 88 K C 1.583 178.131 176.600 -0.087 0.000 1.048 88 K CA 1.555 57.770 56.287 -0.120 0.000 0.956 88 K CB 0.155 32.561 32.500 -0.157 0.000 0.746 88 K HN 0.477 nan 8.250 nan 0.000 0.461 89 T N -1.645 112.862 114.554 -0.078 0.000 2.709 89 T HA 0.071 4.423 4.350 0.004 0.000 0.174 89 T C 1.856 176.519 174.700 -0.062 0.000 0.774 89 T CA 0.118 62.184 62.100 -0.056 0.000 1.309 89 T CB -0.769 68.072 68.868 -0.044 0.000 2.586 89 T HN 0.183 nan 8.240 nan 0.000 0.401 90 I N -0.941 119.548 120.570 -0.134 0.000 2.454 90 I HA 0.141 4.313 4.170 0.004 0.000 0.254 90 I C 1.224 177.216 176.117 -0.209 0.000 1.156 90 I CA 1.485 62.645 61.300 -0.234 0.000 1.433 90 I CB -0.568 37.170 38.000 -0.436 0.000 1.082 90 I HN 0.133 nan 8.210 nan 0.000 0.432 91 F N 2.044 121.974 119.950 -0.034 0.000 2.647 91 F HA 0.262 4.791 4.527 0.003 0.000 0.300 91 F C 2.081 177.826 175.800 -0.092 0.000 1.106 91 F CA -0.766 57.191 58.000 -0.071 0.000 1.313 91 F CB -0.482 38.412 39.000 -0.177 0.000 1.007 91 F HN 0.118 nan 8.300 nan 0.000 0.536 92 K N -0.309 120.135 120.400 0.073 0.000 2.103 92 K HA -0.159 4.164 4.320 0.004 0.000 0.207 92 K C 0.213 176.841 176.600 0.047 0.000 1.048 92 K CA 2.085 58.382 56.287 0.015 0.000 0.930 92 K CB -0.136 32.361 32.500 -0.005 0.000 0.716 92 K HN 0.066 nan 8.250 nan 0.000 0.444 93 D N 0.027 120.488 120.400 0.100 0.000 2.440 93 D HA 0.061 4.704 4.640 0.004 0.000 0.216 93 D C -0.731 175.671 176.300 0.171 0.000 1.150 93 D CA -0.164 53.904 54.000 0.112 0.000 0.832 93 D CB 0.407 41.264 40.800 0.095 0.000 0.992 93 D HN 0.183 nan 8.370 nan 0.000 0.502 94 C N 2.857 122.303 119.300 0.243 0.000 2.203 94 C HA 0.293 4.756 4.460 0.004 0.000 0.325 94 C C 0.089 175.306 174.990 0.378 0.000 1.156 94 C CA -0.715 58.494 59.018 0.320 0.000 1.597 94 C CB -0.799 27.215 27.740 0.456 0.000 2.148 94 C HN -0.073 nan 8.230 nan 0.000 0.472 95 K N 4.290 124.850 120.400 0.267 0.000 2.118 95 K HA 0.395 4.717 4.320 0.004 0.000 0.264 95 K C -0.315 176.359 176.600 0.124 0.000 1.000 95 K CA -0.057 56.383 56.287 0.255 0.000 0.929 95 K CB 0.907 33.502 32.500 0.158 0.000 1.021 95 K HN 0.719 nan 8.250 nan 0.000 0.463 96 Q N 1.233 121.060 119.800 0.045 0.000 2.333 96 Q HA 0.200 4.543 4.340 0.004 0.000 0.268 96 Q C -0.774 175.147 176.000 -0.133 0.000 1.007 96 Q CA -0.443 55.276 55.803 -0.141 0.000 0.810 96 Q CB 2.323 30.869 28.738 -0.321 0.000 1.264 96 Q HN 0.479 nan 8.270 nan 0.000 0.452 97 E N 4.078 124.165 120.200 -0.188 0.000 2.156 97 E HA 0.269 4.622 4.350 0.004 0.000 0.279 97 E C -0.957 175.462 176.600 -0.301 0.000 0.965 97 E CA -0.524 55.764 56.400 -0.186 0.000 0.789 97 E CB 0.903 30.523 29.700 -0.133 0.000 1.098 97 E HN 0.540 nan 8.360 nan 0.000 0.397 98 L N 4.831 125.857 121.223 -0.328 0.000 2.455 98 L HA 0.035 4.377 4.340 0.004 0.000 0.272 98 L C 0.785 177.538 176.870 -0.195 0.000 1.174 98 L CA -0.228 54.408 54.840 -0.339 0.000 0.869 98 L CB 1.009 42.899 42.059 -0.281 0.000 1.130 98 L HN 0.611 nan 8.230 nan 0.000 0.474 99 V N 1.093 120.906 119.914 -0.169 0.000 2.721 99 V HA 0.152 4.274 4.120 0.004 0.000 0.236 99 V C 0.526 176.583 176.094 -0.061 0.000 1.116 99 V CA 0.797 63.042 62.300 -0.092 0.000 1.148 99 V CB 0.869 32.660 31.823 -0.053 0.000 0.886 99 V HN 0.830 nan 8.190 nan 0.000 0.490 100 T N 0.858 115.374 114.554 -0.063 0.000 2.933 100 T HA 0.673 5.025 4.350 0.004 0.000 0.305 100 T C -0.945 173.728 174.700 -0.045 0.000 1.092 100 T CA -0.098 61.978 62.100 -0.041 0.000 1.008 100 T CB 2.524 71.379 68.868 -0.022 0.000 1.102 100 T HN 0.019 nan 8.240 nan 0.000 0.469 101 I N 2.110 122.663 120.570 -0.029 0.000 2.418 101 I HA 0.353 4.526 4.170 0.004 0.000 0.287 101 I C -0.125 175.985 176.117 -0.012 0.000 1.008 101 I CA -0.559 60.732 61.300 -0.015 0.000 1.104 101 I CB 1.843 39.844 38.000 0.001 0.000 1.264 101 I HN 0.559 nan 8.210 nan 0.000 0.438 102 E N 6.097 126.291 120.200 -0.010 0.000 2.256 102 E HA 0.573 4.926 4.350 0.004 0.000 0.243 102 E C -0.772 175.825 176.600 -0.005 0.000 0.925 102 E CA -0.477 55.917 56.400 -0.010 0.000 0.748 102 E CB 1.725 31.417 29.700 -0.013 0.000 1.206 102 E HN 0.659 nan 8.360 nan 0.000 0.428 103 A N 3.852 126.669 122.820 -0.005 0.000 2.325 103 A HA 0.800 5.123 4.320 0.004 0.000 0.333 103 A C -0.251 177.329 177.584 -0.006 0.000 1.155 103 A CA -0.714 51.322 52.037 -0.003 0.000 0.814 103 A CB 0.912 19.904 19.000 -0.013 0.000 1.206 103 A HN 0.704 nan 8.150 nan 0.000 0.482 104 R N 0.176 120.678 120.500 0.004 0.000 2.710 104 R HA 0.600 4.942 4.340 0.004 0.000 0.270 104 R C -1.344 174.973 176.300 0.029 0.000 1.021 104 R CA -0.573 55.533 56.100 0.010 0.000 0.889 104 R CB 0.776 31.083 30.300 0.012 0.000 1.243 104 R HN 0.429 nan 8.270 nan 0.000 0.464 105 T N 2.455 117.031 114.554 0.037 0.000 2.884 105 T HA 0.255 4.608 4.350 0.004 0.000 0.298 105 T C 1.185 175.928 174.700 0.071 0.000 0.998 105 T CA -0.345 61.800 62.100 0.075 0.000 1.124 105 T CB 0.508 69.424 68.868 0.080 0.000 0.931 105 T HN 0.638 nan 8.240 nan 0.000 0.531 106 I N -0.313 120.311 120.570 0.091 0.000 4.323 106 I HA 0.722 4.894 4.170 0.004 0.000 0.328 106 I C 0.521 176.677 176.117 0.066 0.000 1.310 106 I CA -0.485 60.857 61.300 0.070 0.000 1.186 106 I CB 0.386 38.426 38.000 0.066 0.000 1.130 106 I HN 0.556 nan 8.210 nan 0.000 0.411 107 A N 0.932 123.803 122.820 0.087 0.000 2.601 107 A HA 0.720 5.042 4.320 0.004 0.000 0.291 107 A C -3.003 174.634 177.584 0.089 0.000 1.075 107 A CA -1.096 50.983 52.037 0.068 0.000 0.671 107 A CB 0.215 19.246 19.000 0.050 0.000 1.277 107 A HN -0.083 nan 8.150 nan 0.000 0.417 108 P HA 0.346 nan 4.420 nan 0.000 0.263 108 P C 0.954 178.279 177.300 0.041 0.000 1.195 108 P CA 2.194 65.335 63.100 0.068 0.000 0.762 108 P CB 0.582 32.301 31.700 0.032 0.000 0.799 109 G N 1.823 110.667 108.800 0.075 0.000 2.153 109 G HA2 -0.213 3.750 3.960 0.004 0.000 0.252 109 G HA3 -0.213 3.750 3.960 0.004 0.000 0.252 109 G C 0.111 174.958 174.900 -0.088 0.000 0.994 109 G CA -0.018 44.978 45.100 -0.173 0.000 0.698 109 G HN 0.581 nan 8.290 nan 0.000 0.521 110 S N -0.318 115.537 115.700 0.258 0.000 2.672 110 S HA 0.820 5.292 4.470 0.004 0.000 0.291 110 S C -0.019 174.814 174.600 0.388 0.000 1.145 110 S CA 0.182 58.575 58.200 0.321 0.000 1.013 110 S CB 1.890 65.188 63.200 0.164 0.000 1.017 110 S HN 1.648 nan 8.310 nan 0.000 0.487 111 A N 2.651 125.727 122.820 0.426 0.000 2.393 111 A HA 0.853 5.175 4.320 0.004 0.000 0.306 111 A C -1.425 176.266 177.584 0.179 0.000 1.050 111 A CA -0.595 51.570 52.037 0.214 0.000 0.724 111 A CB 1.102 20.115 19.000 0.023 0.000 1.248 111 A HN 0.673 nan 8.150 nan 0.000 0.424 112 L N 2.107 123.397 121.223 0.112 0.000 2.341 112 L HA 0.883 5.226 4.340 0.004 0.000 0.278 112 L C -0.118 176.785 176.870 0.055 0.000 1.005 112 L CA -0.158 54.736 54.840 0.091 0.000 0.818 112 L CB 1.610 43.711 42.059 0.069 0.000 1.259 112 L HN 1.033 nan 8.230 nan 0.000 0.418 113 A N 4.531 127.380 122.820 0.048 0.000 2.371 113 A HA 0.799 5.122 4.320 0.004 0.000 0.311 113 A C -1.459 176.120 177.584 -0.008 0.000 1.068 113 A CA -0.576 51.475 52.037 0.024 0.000 0.744 113 A CB 1.745 20.773 19.000 0.047 0.000 1.239 113 A HN 0.483 nan 8.150 nan 0.000 0.435 114 V N 2.999 122.903 119.914 -0.016 0.000 2.328 114 V HA 0.399 4.521 4.120 0.004 0.000 0.278 114 V C -0.331 175.746 176.094 -0.029 0.000 1.021 114 V CA -0.407 61.872 62.300 -0.035 0.000 0.838 114 V CB 1.186 32.986 31.823 -0.038 0.000 0.999 114 V HN 0.639 nan 8.190 nan 0.000 0.447 115 V N 4.072 123.966 119.914 -0.035 0.000 2.435 115 V HA 0.471 4.593 4.120 0.004 0.000 0.290 115 V C 0.349 176.411 176.094 -0.053 0.000 1.030 115 V CA -0.325 61.952 62.300 -0.037 0.000 0.881 115 V CB 2.080 33.898 31.823 -0.008 0.000 0.983 115 V HN 0.873 nan 8.190 nan 0.000 0.445 116 T N 6.757 121.275 114.554 -0.060 0.000 2.771 116 T HA 0.771 5.123 4.350 0.004 0.000 0.281 116 T C -0.567 174.064 174.700 -0.116 0.000 0.982 116 T CA -0.223 61.852 62.100 -0.041 0.000 0.978 116 T CB 0.815 69.692 68.868 0.015 0.000 0.930 116 T HN 0.342 nan 8.240 nan 0.000 0.447 117 L N 2.757 123.890 121.223 -0.149 0.000 2.327 117 L HA 0.687 5.029 4.340 0.004 0.000 0.258 117 L C -0.652 176.034 176.870 -0.306 0.000 1.024 117 L CA -0.912 53.766 54.840 -0.270 0.000 0.825 117 L CB 1.421 43.272 42.059 -0.347 0.000 1.386 117 L HN 0.540 nan 8.230 nan 0.000 0.417 118 I N 1.151 121.505 120.570 -0.359 0.000 2.362 118 I HA 0.424 4.597 4.170 0.004 0.000 0.289 118 I C -0.482 175.514 176.117 -0.201 0.000 0.994 118 I CA -0.347 60.724 61.300 -0.381 0.000 1.158 118 I CB 1.700 39.444 38.000 -0.426 0.000 1.315 118 I HN 0.641 nan 8.210 nan 0.000 0.451 119 Q N 5.181 124.909 119.800 -0.120 0.000 2.282 119 Q HA 0.255 4.598 4.340 0.004 0.000 0.260 119 Q C -0.991 175.042 176.000 0.056 0.000 0.964 119 Q CA -0.860 54.916 55.803 -0.045 0.000 0.880 119 Q CB 1.617 30.331 28.738 -0.039 0.000 1.286 119 Q HN 0.472 nan 8.270 nan 0.000 0.445 120 D N 1.688 122.150 120.400 0.104 0.000 2.368 120 D HA 0.176 4.818 4.640 0.004 0.000 0.240 120 D C -0.229 176.230 176.300 0.264 0.000 1.169 120 D CA 0.197 54.290 54.000 0.155 0.000 0.906 120 D CB 0.676 41.578 40.800 0.170 0.000 1.187 120 D HN 0.701 nan 8.370 nan 0.000 0.435 121 A N 0.876 123.816 122.820 0.200 0.000 2.492 121 A HA 0.401 4.724 4.320 0.004 0.000 0.236 121 A C -0.536 177.248 177.584 0.334 0.000 1.078 121 A CA 0.285 52.430 52.037 0.180 0.000 0.773 121 A CB -0.212 18.835 19.000 0.079 0.000 1.023 121 A HN 0.593 nan 8.150 nan 0.000 0.504 122 Y N -2.569 117.813 120.300 0.137 0.000 2.750 122 Y HA 0.617 5.169 4.550 0.003 0.000 0.335 122 Y C -1.197 174.748 175.900 0.075 0.000 1.252 122 Y CA -1.527 56.658 58.100 0.141 0.000 1.064 122 Y CB 0.598 39.218 38.460 0.267 0.000 1.321 122 Y HN 0.457 nan 8.280 nan 0.000 0.451 123 V N 2.175 122.183 119.914 0.156 0.000 2.495 123 V HA 0.530 4.652 4.120 0.004 0.000 0.298 123 V C 0.200 176.355 176.094 0.102 0.000 1.031 123 V CA -0.243 62.075 62.300 0.031 0.000 0.871 123 V CB 1.559 33.401 31.823 0.033 0.000 0.988 123 V HN 1.049 nan 8.190 nan 0.000 0.432 124 T N 2.831 117.411 114.554 0.043 0.000 2.766 124 T HA 0.226 4.578 4.350 0.004 0.000 0.295 124 T C -1.645 173.079 174.700 0.039 0.000 1.024 124 T CA -1.183 60.956 62.100 0.065 0.000 1.018 124 T CB 0.956 69.853 68.868 0.048 0.000 1.002 124 T HN 0.442 nan 8.240 nan 0.000 0.532 125 P HA -0.100 nan 4.420 nan 0.000 0.216 125 P C 1.284 178.614 177.300 0.050 0.000 1.150 125 P CA 1.171 64.311 63.100 0.065 0.000 0.837 125 P CB -0.071 31.704 31.700 0.125 0.000 0.786 126 D N -1.816 118.613 120.400 0.049 0.000 2.363 126 D HA -0.004 4.638 4.640 0.004 0.000 0.220 126 D C 1.303 177.617 176.300 0.023 0.000 0.994 126 D CA 1.139 55.161 54.000 0.037 0.000 0.890 126 D CB -0.614 40.210 40.800 0.039 0.000 0.906 126 D HN 0.277 nan 8.370 nan 0.000 0.530 127 G N 0.614 109.425 108.800 0.019 0.000 2.154 127 G HA2 -0.232 3.731 3.960 0.004 0.000 0.186 127 G HA3 -0.232 3.731 3.960 0.004 0.000 0.186 127 G C 0.012 174.910 174.900 -0.004 0.000 1.000 127 G CA -0.447 44.658 45.100 0.009 0.000 0.664 127 G HN 0.357 nan 8.290 nan 0.000 0.513 128 R N 0.152 120.645 120.500 -0.012 0.000 2.357 128 R HA 0.533 4.876 4.340 0.004 0.000 0.296 128 R C 0.572 176.827 176.300 -0.075 0.000 1.052 128 R CA -0.470 55.609 56.100 -0.034 0.000 0.988 128 R CB 0.947 31.230 30.300 -0.029 0.000 1.025 128 R HN 0.353 nan 8.270 nan 0.000 0.469 132 R N 0.868 121.397 120.500 0.050 0.000 2.583 132 R HA 0.510 4.852 4.340 0.004 0.000 0.274 132 R C -0.548 175.797 176.300 0.074 0.000 0.998 132 R CA 0.819 56.963 56.100 0.073 0.000 1.081 132 R CB -0.247 30.087 30.300 0.057 0.000 0.940 132 R HN 0.694 nan 8.270 nan 0.000 0.413 133 A N 3.450 126.319 122.820 0.082 0.000 2.612 133 A HA 0.364 4.686 4.320 0.004 0.000 0.293 133 A C -1.720 175.923 177.584 0.097 0.000 1.075 133 A CA -0.867 51.239 52.037 0.116 0.000 0.680 133 A CB 0.972 20.033 19.000 0.102 0.000 1.279 133 A HN 0.864 nan 8.150 nan 0.000 0.411 134 H N 1.013 120.081 119.070 -0.002 0.000 2.582 134 H HA 0.504 5.063 4.556 0.004 0.000 0.345 134 H C -0.764 174.554 175.328 -0.017 0.000 1.104 134 H CA 0.667 56.703 56.048 -0.021 0.000 1.390 134 H CB 0.688 30.433 29.762 -0.028 0.000 1.461 134 H HN 0.550 nan 8.280 nan 0.000 0.551 135 D N 1.195 121.630 120.400 0.058 0.000 2.340 135 D HA 0.325 4.968 4.640 0.004 0.000 0.240 135 D C -0.245 176.062 176.300 0.011 0.000 1.001 135 D CA -0.781 53.235 54.000 0.026 0.000 0.888 135 D CB 2.004 42.798 40.800 -0.010 0.000 1.310 135 D HN 0.287 nan 8.370 nan 0.000 0.474 136 R N 1.007 121.505 120.500 -0.003 0.000 2.337 136 R HA 0.485 4.828 4.340 0.004 0.000 0.319 136 R C -1.629 174.640 176.300 -0.051 0.000 0.954 136 R CA -0.688 55.396 56.100 -0.027 0.000 0.840 136 R CB 0.386 30.667 30.300 -0.031 0.000 1.164 136 R HN 0.290 nan 8.270 nan 0.000 0.472 137 L N 3.091 124.276 121.223 -0.062 0.000 2.325 137 L HA 0.557 4.900 4.340 0.004 0.000 0.281 137 L C -0.843 175.946 176.870 -0.136 0.000 1.004 137 L CA 0.091 54.869 54.840 -0.103 0.000 0.823 137 L CB 2.215 44.240 42.059 -0.055 0.000 1.236 137 L HN 0.577 nan 8.230 nan 0.000 0.415 138 T N 6.410 120.851 114.554 -0.188 0.000 2.817 138 T HA 0.571 4.923 4.350 0.004 0.000 0.293 138 T C -0.311 174.231 174.700 -0.263 0.000 0.964 138 T CA 0.019 62.016 62.100 -0.172 0.000 1.085 138 T CB 0.268 69.055 68.868 -0.136 0.000 0.921 138 T HN 0.449 nan 8.240 nan 0.000 0.502 139 L N 3.882 124.993 121.223 -0.186 0.000 2.385 139 L HA 0.646 4.989 4.340 0.004 0.000 0.273 139 L C -1.058 175.822 176.870 0.017 0.000 0.990 139 L CA -1.076 53.617 54.840 -0.245 0.000 0.821 139 L CB 1.953 43.771 42.059 -0.401 0.000 1.279 139 L HN 0.376 nan 8.230 nan 0.000 0.412 140 L N 3.325 124.629 121.223 0.135 0.000 2.349 140 L HA 0.871 5.214 4.340 0.004 0.000 0.278 140 L C -0.595 176.540 176.870 0.441 0.000 0.996 140 L CA -0.170 54.831 54.840 0.269 0.000 0.825 140 L CB 1.603 43.812 42.059 0.250 0.000 1.243 140 L HN 0.642 nan 8.230 nan 0.000 0.412 141 A N 4.755 127.847 122.820 0.453 0.000 2.350 141 A HA 0.856 5.178 4.320 0.004 0.000 0.324 141 A C -1.035 176.899 177.584 0.583 0.000 1.118 141 A CA -0.233 52.121 52.037 0.527 0.000 0.783 141 A CB 1.646 20.907 19.000 0.436 0.000 1.236 141 A HN 1.165 nan 8.150 nan 0.000 0.457 142 V N -0.404 119.840 119.914 0.551 0.000 2.823 142 V HA 0.738 4.860 4.120 0.004 0.000 0.312 142 V C -0.461 175.661 176.094 0.047 0.000 1.072 142 V CA -0.737 61.710 62.300 0.244 0.000 0.937 142 V CB 1.636 33.527 31.823 0.113 0.000 1.013 142 V HN 0.972 nan 8.190 nan 0.000 0.430 143 E N 2.702 122.511 120.200 -0.651 0.000 2.197 143 E HA 0.604 4.957 4.350 0.004 0.000 0.281 143 E C -0.814 175.532 176.600 -0.423 0.000 0.995 143 E CA -0.818 55.061 56.400 -0.869 0.000 0.808 143 E CB 1.262 29.981 29.700 -1.634 0.000 1.093 143 E HN 0.760 nan 8.360 nan 0.000 0.394 144 R N 3.533 123.897 120.500 -0.227 0.000 2.514 144 R HA 0.176 4.518 4.340 0.004 0.000 0.296 144 R C -0.816 175.430 176.300 -0.090 0.000 1.012 144 R CA -0.618 55.316 56.100 -0.276 0.000 0.897 144 R CB 1.421 31.337 30.300 -0.641 0.000 1.184 144 R HN 0.691 nan 8.270 nan 0.000 0.440 145 E N 1.319 121.460 120.200 -0.098 0.000 2.297 145 E HA -0.285 4.067 4.350 0.004 0.000 0.228 145 E C 0.580 177.181 176.600 0.002 0.000 1.213 145 E CA 0.759 57.138 56.400 -0.034 0.000 0.712 145 E CB -1.008 28.686 29.700 -0.009 0.000 1.202 145 E HN 1.184 nan 8.360 nan 0.000 0.376 146 G N -1.745 107.036 108.800 -0.032 0.000 2.179 146 G HA2 -0.342 3.621 3.960 0.004 0.000 0.260 146 G HA3 -0.342 3.621 3.960 0.004 0.000 0.260 146 G C 0.289 175.224 174.900 0.058 0.000 0.977 146 G CA 0.244 45.349 45.100 0.008 0.000 0.641 146 G HN 0.387 nan 8.290 nan 0.000 0.533 147 V N -0.122 119.836 119.914 0.074 0.000 2.555 147 V HA 0.748 4.870 4.120 0.004 0.000 0.302 147 V C -0.230 175.978 176.094 0.191 0.000 1.038 147 V CA -0.936 61.465 62.300 0.168 0.000 0.887 147 V CB 1.478 33.406 31.823 0.175 0.000 0.991 147 V HN 0.282 nan 8.190 nan 0.000 0.434 148 W N 3.931 125.279 121.300 0.081 0.000 2.469 148 W HA 0.813 5.476 4.660 0.004 0.000 0.320 148 W C 0.328 176.704 176.519 -0.238 0.000 1.086 148 W CA -0.452 56.932 57.345 0.065 0.000 1.211 148 W CB 1.225 30.680 29.460 -0.008 0.000 1.298 148 W HN 0.344 nan 8.180 nan 0.000 0.525 149 R N 1.306 121.737 120.500 -0.114 0.000 2.764 149 R HA 0.486 4.828 4.340 0.004 0.000 0.270 149 R C -1.337 174.793 176.300 -0.284 0.000 1.014 149 R CA -1.325 54.378 56.100 -0.661 0.000 0.904 149 R CB 1.492 30.887 30.300 -1.509 0.000 1.236 149 R HN 0.139 nan 8.270 nan 0.000 0.466 150 F N 1.080 120.874 119.950 -0.259 0.000 2.484 150 F HA 0.128 4.657 4.527 0.004 0.000 0.360 150 F C 1.521 177.478 175.800 0.262 0.000 1.101 150 F CA -0.276 57.685 58.000 -0.064 0.000 1.251 150 F CB 0.352 39.111 39.000 -0.402 0.000 1.132 150 F HN 0.462 nan 8.300 nan 0.000 0.570 151 I N 1.223 122.178 120.570 0.642 0.000 3.708 151 I HA 0.122 4.295 4.170 0.004 0.000 0.302 151 I C -0.365 176.126 176.117 0.623 0.000 1.255 151 I CA 0.693 62.373 61.300 0.635 0.000 1.362 151 I CB -0.216 38.082 38.000 0.497 0.000 1.100 151 I HN 0.637 nan 8.210 nan 0.000 0.434 152 H N -1.176 118.141 119.070 0.410 0.000 3.094 152 H HA 0.637 5.196 4.556 0.005 0.000 0.346 152 H C -0.682 174.686 175.328 0.066 0.000 1.238 152 H CA -0.456 55.760 56.048 0.280 0.000 1.209 152 H CB 1.373 31.233 29.762 0.163 0.000 1.911 152 H HN -0.026 nan 8.280 nan 0.000 0.540 153 G N 1.274 109.635 108.800 -0.732 0.000 2.667 153 G HA2 0.497 4.460 3.960 0.004 0.000 0.298 153 G HA3 0.497 4.460 3.960 0.004 0.000 0.298 153 G C -2.025 171.919 174.900 -1.593 0.000 1.377 153 G CA -0.613 43.694 45.100 -1.322 0.000 0.964 153 G HN 0.787 nan 8.290 nan 0.000 0.493 154 H N 0.617 118.997 119.070 -1.150 0.000 2.966 154 H HA 0.487 5.046 4.556 0.004 0.000 0.347 154 H C -1.275 173.740 175.328 -0.521 0.000 1.048 154 H CA -0.747 54.837 56.048 -0.773 0.000 1.295 154 H CB 1.731 31.244 29.762 -0.416 0.000 1.744 154 H HN 0.446 nan 8.280 nan 0.000 0.513 155 N N 2.628 121.244 118.700 -0.140 0.000 2.314 155 N HA 0.418 5.161 4.740 0.004 0.000 0.304 155 N C -1.539 174.009 175.510 0.063 0.000 1.073 155 N CA -0.267 52.759 53.050 -0.040 0.000 0.822 155 N CB 2.324 40.806 38.487 -0.009 0.000 1.280 155 N HN 0.607 nan 8.380 nan 0.000 0.489 156 T N 2.171 116.742 114.554 0.029 0.000 2.916 156 T HA 0.482 4.834 4.350 0.004 0.000 0.298 156 T C 0.157 174.873 174.700 0.027 0.000 1.031 156 T CA -0.480 61.639 62.100 0.031 0.000 0.993 156 T CB 0.870 69.739 68.868 0.001 0.000 1.045 156 T HN 0.311 nan 8.240 nan 0.000 0.454 157 I N 2.380 122.976 120.570 0.043 0.000 2.496 157 I HA 0.169 4.342 4.170 0.004 0.000 0.285 157 I C 0.262 176.400 176.117 0.035 0.000 1.080 157 I CA -0.570 60.761 61.300 0.052 0.000 1.404 157 I CB 0.847 38.888 38.000 0.070 0.000 1.403 157 I HN 0.275 nan 8.210 nan 0.000 0.539 158 V N 6.588 126.527 119.914 0.042 0.000 2.439 158 V HA 0.016 4.139 4.120 0.004 0.000 0.271 158 V C 0.579 176.681 176.094 0.015 0.000 1.040 158 V CA -0.341 61.971 62.300 0.021 0.000 1.002 158 V CB 0.639 32.476 31.823 0.022 0.000 1.000 158 V HN 0.658 nan 8.190 nan 0.000 0.477 159 N N 8.483 127.183 118.700 -0.000 0.000 2.401 159 N HA 0.190 4.932 4.740 0.004 0.000 0.255 159 N C -1.144 174.354 175.510 -0.019 0.000 1.110 159 N CA -1.707 51.341 53.050 -0.004 0.000 0.949 159 N CB 1.845 40.329 38.487 -0.005 0.000 1.110 159 N HN 0.347 nan 8.380 nan 0.000 0.490 160 P HA -0.038 nan 4.420 nan 0.000 0.221 160 P C 0.271 177.553 177.300 -0.031 0.000 1.150 160 P CA 0.823 63.900 63.100 -0.038 0.000 0.800 160 P CB 0.616 32.298 31.700 -0.031 0.000 0.787 161 D N 0.700 121.088 120.400 -0.020 0.000 2.117 161 D HA -0.072 4.571 4.640 0.004 0.000 0.198 161 D C 2.070 178.359 176.300 -0.019 0.000 0.982 161 D CA 1.474 55.464 54.000 -0.017 0.000 0.828 161 D CB -0.605 40.189 40.800 -0.011 0.000 0.967 161 D HN 0.153 nan 8.370 nan 0.000 0.464 162 A N 1.049 123.858 122.820 -0.019 0.000 2.066 162 A HA 0.127 4.449 4.320 0.004 0.000 0.218 162 A C 2.287 179.856 177.584 -0.025 0.000 1.157 162 A CA 1.417 53.442 52.037 -0.020 0.000 0.670 162 A CB -0.414 18.575 19.000 -0.017 0.000 0.804 162 A HN 0.197 nan 8.150 nan 0.000 0.453 163 A N 0.761 123.561 122.820 -0.033 0.000 1.948 163 A HA -0.227 4.095 4.320 0.004 0.000 0.220 163 A C 1.761 179.324 177.584 -0.035 0.000 1.177 163 A CA 1.795 53.808 52.037 -0.040 0.000 0.636 163 A CB -0.588 18.378 19.000 -0.057 0.000 0.815 163 A HN 0.518 nan 8.150 nan 0.000 0.449 164 N N 0.488 119.169 118.700 -0.031 0.000 2.571 164 N HA -0.047 4.695 4.740 0.004 0.000 0.189 164 N C 0.421 175.918 175.510 -0.022 0.000 1.154 164 N CA 0.417 53.451 53.050 -0.027 0.000 0.907 164 N CB -0.253 38.220 38.487 -0.024 0.000 0.977 164 N HN 0.474 nan 8.380 nan 0.000 0.449 165 N N 0.687 119.374 118.700 -0.022 0.000 2.398 165 N HA -0.062 4.680 4.740 0.004 0.000 0.188 165 N C -0.113 175.385 175.510 -0.020 0.000 1.122 165 N CA 0.128 53.167 53.050 -0.019 0.000 0.866 165 N CB 0.119 38.596 38.487 -0.017 0.000 0.970 165 N HN 0.166 nan 8.380 nan 0.000 0.462 166 D N 1.839 122.225 120.400 -0.023 0.000 2.382 166 D HA 0.044 4.687 4.640 0.004 0.000 0.259 166 D C -1.511 174.776 176.300 -0.021 0.000 1.224 166 D CA -1.624 52.362 54.000 -0.024 0.000 0.894 166 D CB 1.472 42.255 40.800 -0.028 0.000 1.127 166 D HN 0.039 nan 8.370 nan 0.000 0.487 167 P HA -0.140 nan 4.420 nan 0.000 0.220 167 P C 1.479 178.769 177.300 -0.017 0.000 1.148 167 P CA 0.683 63.773 63.100 -0.017 0.000 0.803 167 P CB 0.085 31.775 31.700 -0.016 0.000 0.782 168 V N -3.345 116.557 119.914 -0.019 0.000 2.759 168 V HA -0.181 3.941 4.120 0.004 0.000 0.256 168 V C 1.920 178.003 176.094 -0.018 0.000 1.080 168 V CA 1.442 63.731 62.300 -0.018 0.000 1.101 168 V CB -1.717 30.094 31.823 -0.020 0.000 0.698 168 V HN 0.034 nan 8.190 nan 0.000 0.477 169 L N 0.134 121.346 121.223 -0.019 0.000 2.265 169 L HA -0.052 4.291 4.340 0.004 0.000 0.215 169 L C 2.044 178.905 176.870 -0.015 0.000 1.117 169 L CA 0.786 55.615 54.840 -0.018 0.000 0.782 169 L CB -0.566 41.482 42.059 -0.019 0.000 0.914 169 L HN 0.313 nan 8.230 nan 0.000 0.441 170 R N 0.000 120.491 120.500 -0.014 0.000 2.786 170 R HA 0.000 4.342 4.340 0.004 0.000 0.208 170 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 170 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535