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 1y8x_1_A DATA FIRST_RESID 24 DATA SEQUENCE GSXASAAQLR IQKDINELNL PKTCDISFSD PDDLLNFKLV ICPDEGFYKS DATA SEQUENCE GKFVFSFKVG QGYPHDPPKV KCETXVYHPN IDLEGNVCLN ILREDWKPVL DATA SEQUENCE TINSIIYGLQ YLFLEPNPED PLNKEAAEVL QNNRRLFEQN VQRSXRGGYI DATA SEQUENCE GSTYFERCLK 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.509 3.960 -0.752 0.000 0.244 24 G C 0.000 174.912 174.900 0.020 0.000 0.946 24 G CA 0.000 45.114 45.100 0.023 0.000 0.502 28 S N 1.611 117.342 115.700 0.051 0.000 2.589 28 S HA 0.501 4.519 4.470 -0.752 0.000 0.265 28 S C 1.522 176.163 174.600 0.068 0.000 1.342 28 S CA 0.293 58.528 58.200 0.058 0.000 1.005 28 S CB 1.179 64.420 63.200 0.068 0.000 0.909 28 S HN 2.199 nan 8.310 nan 0.000 0.555 29 A N 2.187 125.046 122.820 0.065 0.000 1.940 29 A HA 0.101 3.969 4.320 -0.752 0.000 0.219 29 A C 2.446 180.092 177.584 0.104 0.000 1.176 29 A CA 1.945 54.023 52.037 0.067 0.000 0.631 29 A CB -1.725 17.307 19.000 0.053 0.000 0.814 29 A HN 1.416 nan 8.150 nan 0.000 0.446 30 A N -0.934 121.968 122.820 0.136 0.000 1.902 30 A HA -0.209 3.659 4.320 -0.752 0.000 0.217 30 A C 2.153 179.872 177.584 0.225 0.000 1.181 30 A CA 2.034 54.205 52.037 0.223 0.000 0.623 30 A CB -0.515 18.622 19.000 0.229 0.000 0.818 30 A HN 0.590 nan 8.150 nan 0.000 0.443 31 Q N -0.294 119.596 119.800 0.149 0.000 2.167 31 Q HA -0.021 3.868 4.340 -0.752 0.000 0.202 31 Q C 1.834 177.901 176.000 0.111 0.000 0.970 31 Q CA 1.269 57.146 55.803 0.123 0.000 0.855 31 Q CB -0.353 28.436 28.738 0.086 0.000 0.911 31 Q HN 0.687 nan 8.270 nan 0.000 0.438 32 L N -0.326 120.957 121.223 0.100 0.000 2.027 32 L HA -0.142 3.747 4.340 -0.752 0.000 0.206 32 L C 2.574 179.504 176.870 0.100 0.000 1.074 32 L CA 1.341 56.228 54.840 0.078 0.000 0.745 32 L CB -0.422 41.673 42.059 0.060 0.000 0.898 32 L HN 0.179 nan 8.230 nan 0.000 0.433 33 R N 0.824 121.406 120.500 0.138 0.000 2.073 33 R HA -0.177 3.712 4.340 -0.752 0.000 0.234 33 R C 2.081 178.539 176.300 0.263 0.000 1.134 33 R CA 1.663 57.866 56.100 0.173 0.000 0.952 33 R CB -0.843 29.547 30.300 0.149 0.000 0.850 33 R HN 0.198 nan 8.270 nan 0.000 0.433 34 I N 1.150 121.920 120.570 0.334 0.000 2.264 34 I HA -0.252 3.467 4.170 -0.752 0.000 0.248 34 I C 2.304 178.501 176.117 0.133 0.000 1.111 34 I CA 1.718 63.181 61.300 0.271 0.000 1.382 34 I CB -0.500 37.613 38.000 0.188 0.000 1.060 34 I HN 0.461 nan 8.210 nan 0.000 0.418 35 Q N 0.249 120.106 119.800 0.094 0.000 2.124 35 Q HA -0.307 3.581 4.340 -0.752 0.000 0.202 35 Q C 2.220 178.234 176.000 0.024 0.000 0.977 35 Q CA 2.024 57.843 55.803 0.027 0.000 0.850 35 Q CB -0.135 28.616 28.738 0.020 0.000 0.901 35 Q HN 0.445 nan 8.270 nan 0.000 0.429 36 K N 0.918 121.354 120.400 0.060 0.000 1.985 36 K HA -0.178 3.691 4.320 -0.752 0.000 0.210 36 K C 1.529 178.165 176.600 0.061 0.000 1.047 36 K CA 2.284 58.603 56.287 0.053 0.000 0.932 36 K CB -0.373 32.167 32.500 0.067 0.000 0.716 36 K HN 0.253 nan 8.250 nan 0.000 0.439 37 D N 0.584 121.050 120.400 0.111 0.000 2.104 37 D HA -0.155 4.034 4.640 -0.752 0.000 0.194 37 D C 1.975 178.308 176.300 0.056 0.000 0.994 37 D CA 1.254 55.327 54.000 0.122 0.000 0.830 37 D CB -0.193 40.748 40.800 0.235 0.000 0.959 37 D HN 0.193 nan 8.370 nan 0.000 0.452 38 I N 1.482 122.059 120.570 0.012 0.000 2.264 38 I HA -0.213 3.506 4.170 -0.752 0.000 0.248 38 I C 2.014 178.089 176.117 -0.071 0.000 1.111 38 I CA 0.885 62.141 61.300 -0.073 0.000 1.382 38 I CB -1.086 36.830 38.000 -0.140 0.000 1.060 38 I HN 0.133 nan 8.210 nan 0.000 0.418 39 N N 0.978 119.648 118.700 -0.049 0.000 2.459 39 N HA -0.123 4.166 4.740 -0.752 0.000 0.181 39 N C 0.312 175.811 175.510 -0.018 0.000 1.046 39 N CA 0.465 53.487 53.050 -0.047 0.000 0.904 39 N CB 0.303 38.767 38.487 -0.039 0.000 0.964 39 N HN 0.435 nan 8.380 nan 0.000 0.444 40 E N 0.928 121.130 120.200 0.004 0.000 3.351 40 E HA 0.251 4.150 4.350 -0.752 0.000 0.220 40 E C -1.017 175.606 176.600 0.037 0.000 1.150 40 E CA -0.187 56.225 56.400 0.019 0.000 1.359 40 E CB 0.739 30.455 29.700 0.027 0.000 1.365 40 E HN 0.260 nan 8.360 nan 0.000 0.434 41 L N 1.263 122.504 121.223 0.031 0.000 2.295 41 L HA 0.424 4.313 4.340 -0.752 0.000 0.285 41 L C 0.245 177.159 176.870 0.072 0.000 1.035 41 L CA -0.690 54.184 54.840 0.056 0.000 0.806 41 L CB 1.071 43.144 42.059 0.023 0.000 1.214 41 L HN 0.189 nan 8.230 nan 0.000 0.426 42 N N 5.077 123.855 118.700 0.130 0.000 2.813 42 N HA 0.333 4.621 4.740 -0.752 0.000 0.282 42 N C -0.707 174.946 175.510 0.239 0.000 1.748 42 N CA -0.235 52.901 53.050 0.143 0.000 0.860 42 N CB 1.052 39.609 38.487 0.116 0.000 1.204 42 N HN 0.437 nan 8.380 nan 0.000 0.490 43 L N 1.001 122.304 121.223 0.133 0.000 2.417 43 L HA 0.408 4.296 4.340 -0.752 0.000 0.268 43 L C -1.630 175.262 176.870 0.037 0.000 1.158 43 L CA -1.422 53.441 54.840 0.039 0.000 0.819 43 L CB -0.217 41.829 42.059 -0.022 0.000 1.112 43 L HN -0.016 nan 8.230 nan 0.000 0.458 44 P HA 0.125 nan 4.420 nan 0.000 0.272 44 P C 0.122 177.426 177.300 0.008 0.000 1.240 44 P CA -0.492 62.617 63.100 0.015 0.000 0.791 44 P CB 0.642 32.324 31.700 -0.030 0.000 0.978 45 K N -0.210 120.206 120.400 0.027 0.000 2.280 45 K HA -0.098 3.771 4.320 -0.752 0.000 0.202 45 K C 1.527 178.135 176.600 0.013 0.000 1.047 45 K CA 1.735 58.035 56.287 0.021 0.000 0.942 45 K CB -0.516 32.000 32.500 0.027 0.000 0.739 45 K HN 0.652 nan 8.250 nan 0.000 0.457 46 T N -2.021 112.540 114.554 0.011 0.000 3.118 46 T HA 0.015 3.914 4.350 -0.752 0.000 0.260 46 T C 0.748 175.448 174.700 0.000 0.000 1.139 46 T CA -0.019 62.086 62.100 0.010 0.000 1.085 46 T CB -0.486 68.394 68.868 0.019 0.000 0.934 46 T HN -0.002 nan 8.240 nan 0.000 0.518 47 C N 1.390 120.682 119.300 -0.013 0.000 2.417 47 C HA 0.776 4.785 4.460 -0.752 0.000 0.324 47 C C -0.438 174.553 174.990 0.001 0.000 1.240 47 C CA -1.153 57.859 59.018 -0.009 0.000 1.632 47 C CB 0.849 28.558 27.740 -0.053 0.000 2.241 47 C HN 0.592 nan 8.230 nan 0.000 0.499 48 D N 1.406 121.817 120.400 0.018 0.000 2.863 48 D HA 0.561 4.750 4.640 -0.752 0.000 0.245 48 D C -1.111 175.204 176.300 0.025 0.000 1.211 48 D CA -0.263 53.748 54.000 0.019 0.000 0.888 48 D CB 1.107 41.918 40.800 0.019 0.000 1.483 48 D HN 0.576 nan 8.370 nan 0.000 0.533 49 I N 2.649 123.229 120.570 0.016 0.000 2.498 49 I HA 0.591 4.310 4.170 -0.752 0.000 0.301 49 I C -0.871 175.267 176.117 0.035 0.000 0.984 49 I CA -0.176 61.124 61.300 -0.001 0.000 1.204 49 I CB 1.024 38.995 38.000 -0.050 0.000 1.362 49 I HN 0.546 nan 8.210 nan 0.000 0.471 50 S N 5.459 121.145 115.700 -0.023 0.000 2.546 50 S HA 0.629 4.648 4.470 -0.752 0.000 0.274 50 S C -1.194 173.353 174.600 -0.088 0.000 1.121 50 S CA -0.697 57.535 58.200 0.054 0.000 0.887 50 S CB 1.493 64.722 63.200 0.049 0.000 1.094 50 S HN 0.371 nan 8.310 nan 0.000 0.474 51 F N 1.281 121.259 119.950 0.046 0.000 2.493 51 F HA 0.555 4.631 4.527 -0.751 0.000 0.329 51 F C 1.477 177.306 175.800 0.049 0.000 1.126 51 F CA -0.833 57.207 58.000 0.067 0.000 0.937 51 F CB 2.202 41.216 39.000 0.023 0.000 1.146 51 F HN 0.681 nan 8.300 nan 0.000 0.442 52 S N 0.268 116.072 115.700 0.172 0.000 2.406 52 S HA -0.115 3.903 4.470 -0.752 0.000 0.228 52 S C 0.179 174.853 174.600 0.123 0.000 1.020 52 S CA 1.108 59.376 58.200 0.114 0.000 0.965 52 S CB -0.129 63.114 63.200 0.072 0.000 0.798 52 S HN 0.614 nan 8.310 nan 0.000 0.488 53 D N -0.349 120.149 120.400 0.164 0.000 2.469 53 D HA 0.323 4.512 4.640 -0.752 0.000 0.251 53 D C -2.341 174.038 176.300 0.133 0.000 1.173 53 D CA -2.279 51.795 54.000 0.124 0.000 0.882 53 D CB 1.744 42.604 40.800 0.100 0.000 1.129 53 D HN -0.140 nan 8.370 nan 0.000 0.549 54 P HA -0.094 nan 4.420 nan 0.000 0.218 54 P C 0.504 177.776 177.300 -0.046 0.000 1.146 54 P CA 0.934 64.015 63.100 -0.031 0.000 0.813 54 P CB 0.419 32.096 31.700 -0.039 0.000 0.778 55 D N -1.555 118.850 120.400 0.009 0.000 2.323 55 D HA -0.040 4.148 4.640 -0.752 0.000 0.209 55 D C 0.272 176.598 176.300 0.043 0.000 0.973 55 D CA 0.826 54.833 54.000 0.010 0.000 0.874 55 D CB -0.125 40.686 40.800 0.018 0.000 0.930 55 D HN 0.220 nan 8.370 nan 0.000 0.521 56 D N 0.542 121.000 120.400 0.096 0.000 2.454 56 D HA 0.153 4.342 4.640 -0.752 0.000 0.225 56 D C 0.717 177.179 176.300 0.270 0.000 1.081 56 D CA -0.290 53.799 54.000 0.149 0.000 0.864 56 D CB 0.620 41.507 40.800 0.144 0.000 1.040 56 D HN -0.095 nan 8.370 nan 0.000 0.517 57 L N 3.286 124.640 121.223 0.218 0.000 2.611 57 L HA 0.177 4.065 4.340 -0.752 0.000 0.229 57 L C 1.444 178.564 176.870 0.418 0.000 1.137 57 L CA 0.105 55.141 54.840 0.327 0.000 0.901 57 L CB 0.088 42.197 42.059 0.084 0.000 1.098 57 L HN 0.439 nan 8.230 nan 0.000 0.456 58 L N -0.950 120.458 121.223 0.309 0.000 2.585 58 L HA 0.193 4.082 4.340 -0.752 0.000 0.226 58 L C 0.153 177.137 176.870 0.190 0.000 1.113 58 L CA 0.244 55.223 54.840 0.233 0.000 0.876 58 L CB 0.025 42.161 42.059 0.128 0.000 1.072 58 L HN 0.280 nan 8.230 nan 0.000 0.468 59 N N 0.642 119.490 118.700 0.247 0.000 2.430 59 N HA 0.515 4.804 4.740 -0.752 0.000 0.290 59 N C -1.258 174.291 175.510 0.065 0.000 1.063 59 N CA -0.186 52.898 53.050 0.056 0.000 0.883 59 N CB 2.475 40.987 38.487 0.042 0.000 1.465 59 N HN -0.057 nan 8.380 nan 0.000 0.493 60 F N -0.680 119.130 119.950 -0.234 0.000 2.773 60 F HA 0.582 4.658 4.527 -0.753 0.000 0.314 60 F C -1.286 174.358 175.800 -0.261 0.000 1.160 60 F CA -1.137 56.559 58.000 -0.508 0.000 0.920 60 F CB 1.090 39.278 39.000 -1.354 0.000 1.323 60 F HN -0.161 nan 8.300 nan 0.000 0.457 61 K N 1.671 122.033 120.400 -0.064 0.000 2.203 61 K HA 0.730 4.598 4.320 -0.752 0.000 0.251 61 K C -1.703 174.947 176.600 0.084 0.000 0.944 61 K CA -0.799 55.502 56.287 0.023 0.000 0.829 61 K CB 2.577 35.086 32.500 0.015 0.000 1.125 61 K HN 0.814 nan 8.250 nan 0.000 0.430 62 L N 1.233 122.568 121.223 0.186 0.000 2.362 62 L HA 0.482 4.371 4.340 -0.752 0.000 0.275 62 L C -1.374 175.640 176.870 0.239 0.000 0.998 62 L CA -0.675 54.284 54.840 0.198 0.000 0.820 62 L CB 2.008 44.246 42.059 0.299 0.000 1.270 62 L HN 0.296 nan 8.230 nan 0.000 0.415 63 V N 6.495 126.499 119.914 0.149 0.000 2.448 63 V HA 0.509 4.178 4.120 -0.752 0.000 0.295 63 V C -0.139 176.020 176.094 0.109 0.000 1.025 63 V CA -0.358 62.012 62.300 0.116 0.000 0.859 63 V CB 1.580 33.428 31.823 0.041 0.000 0.988 63 V HN 0.626 nan 8.190 nan 0.000 0.431 64 I N 4.173 124.824 120.570 0.134 0.000 2.382 64 I HA 0.375 4.094 4.170 -0.752 0.000 0.286 64 I C -0.600 175.523 176.117 0.011 0.000 1.002 64 I CA -0.176 61.164 61.300 0.068 0.000 1.135 64 I CB 1.541 39.579 38.000 0.062 0.000 1.288 64 I HN 0.544 nan 8.210 nan 0.000 0.448 65 C N 7.337 126.634 119.300 -0.005 0.000 2.357 65 C HA 0.345 4.354 4.460 -0.752 0.000 0.300 65 C C -2.112 172.893 174.990 0.025 0.000 1.074 65 C CA -1.606 57.403 59.018 -0.014 0.000 1.566 65 C CB -0.528 27.195 27.740 -0.027 0.000 1.791 65 C HN 0.468 nan 8.230 nan 0.000 0.415 66 P HA 0.047 nan 4.420 nan 0.000 0.266 66 P C 0.246 177.605 177.300 0.097 0.000 1.193 66 P CA 0.808 63.970 63.100 0.103 0.000 0.770 66 P CB 0.588 32.406 31.700 0.197 0.000 0.836 67 D N 0.638 121.090 120.400 0.086 0.000 2.571 67 D HA 0.104 4.293 4.640 -0.752 0.000 0.239 67 D C -0.128 176.213 176.300 0.068 0.000 1.267 67 D CA -0.239 53.801 54.000 0.067 0.000 0.823 67 D CB -0.032 40.798 40.800 0.049 0.000 1.056 67 D HN 0.571 nan 8.370 nan 0.000 0.494 68 E N -1.529 118.723 120.200 0.088 0.000 2.398 68 E HA 0.455 4.353 4.350 -0.752 0.000 0.280 68 E C -0.226 176.424 176.600 0.083 0.000 1.122 68 E CA -0.893 55.546 56.400 0.065 0.000 0.873 68 E CB 0.909 30.637 29.700 0.047 0.000 1.294 68 E HN 0.315 nan 8.360 nan 0.000 0.435 69 G N 0.312 109.120 108.800 0.013 0.000 2.710 69 G HA2 -0.262 3.247 3.960 -0.752 0.000 0.668 69 G HA3 -0.262 3.247 3.960 -0.752 0.000 0.668 69 G C 0.071 174.987 174.900 0.026 0.000 1.320 69 G CA -0.268 44.806 45.100 -0.043 0.000 0.860 69 G HN 0.553 nan 8.290 nan 0.000 0.538 70 F N -0.682 119.321 119.950 0.088 0.000 2.236 70 F HA -0.086 3.897 4.527 -0.906 0.000 0.302 70 F C 2.036 177.687 175.800 -0.249 0.000 1.073 70 F CA 1.728 59.657 58.000 -0.118 0.000 1.336 70 F CB -0.098 38.758 39.000 -0.240 0.000 1.040 70 F HN 0.404 nan 8.300 nan 0.000 0.507 71 Y N 0.018 120.530 120.300 0.353 0.000 2.625 71 Y HA 0.176 4.229 4.550 -0.829 0.000 0.285 71 Y C 0.823 176.885 175.900 0.271 0.000 1.168 71 Y CA -0.812 57.503 58.100 0.358 0.000 1.250 71 Y CB -0.566 38.190 38.460 0.494 0.000 1.130 71 Y HN -0.187 nan 8.280 nan 0.000 0.526 72 K N 0.399 120.958 120.400 0.265 0.000 2.485 72 K HA 0.004 3.873 4.320 -0.752 0.000 0.277 72 K C 0.921 177.601 176.600 0.134 0.000 0.990 72 K CA 1.174 57.563 56.287 0.170 0.000 0.994 72 K CB 0.242 32.805 32.500 0.105 0.000 0.906 72 K HN 0.313 nan 8.250 nan 0.000 0.488 73 S N 0.174 115.928 115.700 0.090 0.000 2.596 73 S HA -0.143 3.876 4.470 -0.752 0.000 0.260 73 S C 0.330 174.930 174.600 0.001 0.000 1.282 73 S CA 0.949 59.172 58.200 0.038 0.000 1.357 73 S CB -1.396 61.822 63.200 0.030 0.000 1.674 73 S HN 1.006 nan 8.310 nan 0.000 0.641 74 G N 0.668 109.493 108.800 0.041 0.000 2.528 74 G HA2 0.574 4.083 3.960 -0.752 0.000 0.289 74 G HA3 0.574 4.083 3.960 -0.752 0.000 0.289 74 G C -0.670 173.977 174.900 -0.422 0.000 1.192 74 G CA -0.350 44.646 45.100 -0.174 0.000 0.921 74 G HN 0.309 nan 8.290 nan 0.000 0.512 75 K N 0.095 120.000 120.400 -0.824 0.000 2.507 75 K HA 0.543 4.411 4.320 -0.752 0.000 0.252 75 K C -1.679 174.337 176.600 -0.974 0.000 0.943 75 K CA -0.614 55.288 56.287 -0.642 0.000 0.808 75 K CB 0.924 33.224 32.500 -0.334 0.000 1.142 75 K HN 0.288 nan 8.250 nan 0.000 0.426 76 F N 3.337 123.182 119.950 -0.175 0.000 2.518 76 F HA 0.387 4.475 4.527 -0.732 0.000 0.323 76 F C -0.452 175.206 175.800 -0.238 0.000 1.129 76 F CA -1.097 56.758 58.000 -0.241 0.000 0.920 76 F CB 1.940 40.753 39.000 -0.312 0.000 1.160 76 F HN 0.013 nan 8.300 nan 0.000 0.440 77 V N 4.137 123.939 119.914 -0.188 0.000 2.394 77 V HA 0.450 4.119 4.120 -0.752 0.000 0.282 77 V C -0.600 175.277 176.094 -0.361 0.000 1.031 77 V CA -0.775 61.435 62.300 -0.150 0.000 0.881 77 V CB 1.101 32.867 31.823 -0.096 0.000 0.982 77 V HN 0.505 nan 8.190 nan 0.000 0.451 78 F N 2.020 122.026 119.950 0.095 0.000 2.546 78 F HA 0.671 4.740 4.527 -0.763 0.000 0.320 78 F C 0.494 176.337 175.800 0.071 0.000 1.076 78 F CA -0.572 57.471 58.000 0.071 0.000 0.928 78 F CB 2.290 41.355 39.000 0.109 0.000 1.189 78 F HN 0.486 nan 8.300 nan 0.000 0.465 79 S N 1.318 117.105 115.700 0.145 0.000 2.501 79 S HA 0.793 4.812 4.470 -0.752 0.000 0.301 79 S C -1.246 173.314 174.600 -0.065 0.000 1.096 79 S CA -0.561 57.659 58.200 0.033 0.000 1.063 79 S CB 1.142 64.314 63.200 -0.048 0.000 1.042 79 S HN 0.340 nan 8.310 nan 0.000 0.494 80 F N 1.089 120.741 119.950 -0.498 0.000 2.508 80 F HA 0.639 4.714 4.527 -0.753 0.000 0.325 80 F C 0.307 175.755 175.800 -0.586 0.000 1.090 80 F CA -0.719 56.874 58.000 -0.678 0.000 0.945 80 F CB 2.338 40.485 39.000 -1.421 0.000 1.156 80 F HN 0.695 nan 8.300 nan 0.000 0.463 81 K N 3.126 123.377 120.400 -0.248 0.000 2.640 81 K HA 0.540 4.409 4.320 -0.752 0.000 0.245 81 K C -1.978 174.541 176.600 -0.135 0.000 0.962 81 K CA -0.390 55.797 56.287 -0.165 0.000 0.896 81 K CB 1.357 33.779 32.500 -0.129 0.000 1.147 81 K HN 0.469 nan 8.250 nan 0.000 0.445 82 V N 3.456 123.318 119.914 -0.087 0.000 2.432 82 V HA 0.342 4.011 4.120 -0.752 0.000 0.271 82 V C 0.950 177.033 176.094 -0.018 0.000 1.046 82 V CA -0.354 61.887 62.300 -0.098 0.000 0.945 82 V CB 1.042 32.800 31.823 -0.110 0.000 0.992 82 V HN 0.850 nan 8.190 nan 0.000 0.471 83 G N 3.036 111.839 108.800 0.004 0.000 2.528 83 G HA2 0.298 3.807 3.960 -0.752 0.000 0.289 83 G HA3 0.298 3.807 3.960 -0.752 0.000 0.289 83 G C 0.478 175.450 174.900 0.119 0.000 1.192 83 G CA -0.377 44.753 45.100 0.050 0.000 0.921 83 G HN 0.568 nan 8.290 nan 0.000 0.512 84 Q N 0.288 120.149 119.800 0.102 0.000 2.437 84 Q HA -0.049 3.840 4.340 -0.752 0.000 0.210 84 Q C 2.231 178.319 176.000 0.147 0.000 0.972 84 Q CA 1.042 56.916 55.803 0.119 0.000 0.903 84 Q CB -0.046 28.742 28.738 0.084 0.000 0.967 84 Q HN 0.631 nan 8.270 nan 0.000 0.486 85 G N -0.802 108.092 108.800 0.157 0.000 2.985 85 G HA2 -0.109 3.400 3.960 -0.752 0.000 0.209 85 G HA3 -0.109 3.400 3.960 -0.752 0.000 0.209 85 G C 0.152 175.205 174.900 0.254 0.000 1.165 85 G CA -0.360 44.855 45.100 0.191 0.000 0.776 85 G HN 0.237 nan 8.290 nan 0.000 0.541 86 Y N 2.260 122.635 120.300 0.125 0.000 2.397 86 Y HA 0.272 4.370 4.550 -0.753 0.000 0.335 86 Y C -1.190 174.832 175.900 0.204 0.000 1.213 86 Y CA -2.090 56.108 58.100 0.164 0.000 1.391 86 Y CB 1.610 40.147 38.460 0.130 0.000 1.293 86 Y HN -0.045 nan 8.280 nan 0.000 0.557 87 P HA -0.057 nan 4.420 nan 0.000 0.249 87 P C 0.515 177.925 177.300 0.184 0.000 1.229 87 P CA 1.011 63.761 63.100 -0.585 0.000 0.788 87 P CB 0.037 31.380 31.700 -0.595 0.000 1.072 88 H N 0.787 119.926 119.070 0.116 0.000 2.293 88 H HA -0.013 4.092 4.556 -0.751 0.000 0.300 88 H C 0.173 175.708 175.328 0.346 0.000 1.082 88 H CA 1.460 57.626 56.048 0.196 0.000 1.308 88 H CB -0.340 29.486 29.762 0.106 0.000 1.375 88 H HN -0.033 nan 8.280 nan 0.000 0.495 89 D N 2.420 122.889 120.400 0.115 0.000 2.225 89 D HA 0.162 4.350 4.640 -0.752 0.000 0.248 89 D C -2.297 173.840 176.300 -0.271 0.000 1.096 89 D CA -1.772 52.176 54.000 -0.086 0.000 0.863 89 D CB 1.290 42.079 40.800 -0.018 0.000 1.156 89 D HN 0.322 nan 8.370 nan 0.000 0.450 90 P HA 0.166 nan 4.420 nan 0.000 0.272 90 P C -2.487 174.437 177.300 -0.626 0.000 1.223 90 P CA -1.107 61.078 63.100 -1.525 0.000 0.784 90 P CB 0.199 30.958 31.700 -1.568 0.000 0.923 91 P HA 0.153 nan 4.420 nan 0.000 0.274 91 P C -0.433 176.663 177.300 -0.341 0.000 1.246 91 P CA -0.107 62.800 63.100 -0.321 0.000 0.795 91 P CB 0.659 32.203 31.700 -0.260 0.000 1.006 92 K N 0.884 121.114 120.400 -0.284 0.000 2.248 92 K HA 0.413 4.281 4.320 -0.752 0.000 0.281 92 K C -0.550 175.830 176.600 -0.367 0.000 1.054 92 K CA -0.642 55.481 56.287 -0.274 0.000 0.903 92 K CB 1.092 33.479 32.500 -0.188 0.000 1.077 92 K HN 0.243 nan 8.250 nan 0.000 0.474 93 V N 3.907 123.583 119.914 -0.398 0.000 2.604 93 V HA 0.434 4.102 4.120 -0.752 0.000 0.305 93 V C -0.198 175.762 176.094 -0.224 0.000 1.043 93 V CA -0.868 61.146 62.300 -0.477 0.000 0.888 93 V CB 1.971 33.357 31.823 -0.728 0.000 0.995 93 V HN 0.603 nan 8.190 nan 0.000 0.429 94 K N 1.849 122.181 120.400 -0.113 0.000 2.469 94 K HA 0.485 4.353 4.320 -0.752 0.000 0.254 94 K C -1.360 175.281 176.600 0.068 0.000 0.939 94 K CA -0.517 55.760 56.287 -0.017 0.000 0.812 94 K CB 2.512 34.975 32.500 -0.061 0.000 1.301 94 K HN 0.707 nan 8.250 nan 0.000 0.433 95 C N 2.015 121.323 119.300 0.014 0.000 2.347 95 C HA 0.244 4.252 4.460 -0.752 0.000 0.353 95 C C 1.097 175.974 174.990 -0.188 0.000 1.273 95 C CA -0.096 58.767 59.018 -0.259 0.000 1.861 95 C CB -0.681 26.917 27.740 -0.237 0.000 2.420 95 C HN 0.817 nan 8.230 nan 0.000 0.542 96 E N 2.284 122.350 120.200 -0.223 0.000 2.474 96 E HA 0.080 3.979 4.350 -0.752 0.000 0.195 96 E C 0.558 177.097 176.600 -0.100 0.000 1.039 96 E CA 0.232 56.557 56.400 -0.125 0.000 0.881 96 E CB 0.547 30.187 29.700 -0.101 0.000 0.970 96 E HN 0.720 nan 8.360 nan 0.000 0.486 100 Y N 6.007 126.432 120.300 0.208 0.000 2.535 100 Y HA 0.784 4.888 4.550 -0.742 0.000 0.349 100 Y C -0.365 175.655 175.900 0.199 0.000 0.992 100 Y CA 0.448 58.501 58.100 -0.079 0.000 1.248 100 Y CB 0.227 38.242 38.460 -0.741 0.000 1.124 100 Y HN 0.880 nan 8.280 nan 0.000 0.520 101 H N 6.209 125.199 119.070 -0.133 0.000 3.038 101 H HA 0.311 4.500 4.556 -0.613 0.000 0.362 101 H C -2.388 172.862 175.328 -0.130 0.000 1.167 101 H CA -2.107 53.901 56.048 -0.067 0.000 1.197 101 H CB 2.612 32.280 29.762 -0.157 0.000 1.840 101 H HN 0.299 nan 8.280 nan 0.000 0.540 102 P HA -0.084 nan 4.420 nan 0.000 0.216 102 P C -0.049 177.303 177.300 0.087 0.000 1.150 102 P CA 1.486 64.561 63.100 -0.042 0.000 0.837 102 P CB 0.224 31.828 31.700 -0.160 0.000 0.786 103 N N -1.329 117.549 118.700 0.298 0.000 2.322 103 N HA 0.180 4.469 4.740 -0.752 0.000 0.194 103 N C 0.003 175.475 175.510 -0.064 0.000 1.126 103 N CA 0.068 53.157 53.050 0.065 0.000 0.845 103 N CB 0.128 38.615 38.487 0.001 0.000 0.976 103 N HN 0.161 nan 8.380 nan 0.000 0.475 104 I N 0.723 121.273 120.570 -0.034 0.000 2.569 104 I HA 0.192 3.911 4.170 -0.752 0.000 0.290 104 I C -1.167 174.967 176.117 0.028 0.000 1.088 104 I CA -1.177 60.091 61.300 -0.054 0.000 1.047 104 I CB 1.944 39.865 38.000 -0.133 0.000 1.237 104 I HN -0.014 nan 8.210 nan 0.000 0.421 105 D N 5.614 126.027 120.400 0.022 0.000 2.437 105 D HA 0.323 4.511 4.640 -0.752 0.000 0.259 105 D C 0.883 177.206 176.300 0.038 0.000 1.118 105 D CA -0.738 53.288 54.000 0.042 0.000 1.017 105 D CB 1.057 41.869 40.800 0.020 0.000 1.120 105 D HN 0.424 nan 8.370 nan 0.000 0.541 106 L N -1.123 120.116 121.223 0.028 0.000 2.349 106 L HA -0.100 3.789 4.340 -0.752 0.000 0.220 106 L C 1.705 178.555 176.870 -0.033 0.000 1.130 106 L CA 1.169 55.993 54.840 -0.027 0.000 0.791 106 L CB -0.488 41.525 42.059 -0.077 0.000 0.918 106 L HN 0.449 nan 8.230 nan 0.000 0.444 107 E N 0.002 120.190 120.200 -0.020 0.000 2.478 107 E HA 0.060 3.959 4.350 -0.752 0.000 0.194 107 E C 1.472 178.055 176.600 -0.028 0.000 1.045 107 E CA 0.678 57.063 56.400 -0.026 0.000 0.868 107 E CB 0.288 29.974 29.700 -0.022 0.000 0.885 107 E HN 0.377 nan 8.360 nan 0.000 0.505 108 G N 0.206 108.993 108.800 -0.021 0.000 2.179 108 G HA2 -0.241 3.267 3.960 -0.752 0.000 0.220 108 G HA3 -0.241 3.267 3.960 -0.752 0.000 0.220 108 G C 0.023 174.911 174.900 -0.020 0.000 0.990 108 G CA -0.068 45.016 45.100 -0.027 0.000 0.646 108 G HN 0.198 nan 8.290 nan 0.000 0.517 109 N N 0.419 119.105 118.700 -0.023 0.000 2.492 109 N HA 0.363 4.652 4.740 -0.752 0.000 0.262 109 N C -0.018 175.474 175.510 -0.030 0.000 1.202 109 N CA 0.514 53.545 53.050 -0.032 0.000 0.926 109 N CB 1.811 40.279 38.487 -0.032 0.000 1.078 109 N HN 0.180 nan 8.380 nan 0.000 0.454 110 V N 1.700 121.587 119.914 -0.045 0.000 2.409 110 V HA 0.126 3.795 4.120 -0.752 0.000 0.291 110 V C 0.236 176.283 176.094 -0.079 0.000 1.020 110 V CA -0.983 61.280 62.300 -0.063 0.000 0.848 110 V CB 1.623 33.412 31.823 -0.058 0.000 0.990 110 V HN 0.745 nan 8.190 nan 0.000 0.430 111 C N 7.894 127.148 119.300 -0.076 0.000 2.210 111 C HA 0.631 4.640 4.460 -0.752 0.000 0.377 111 C C -0.247 174.709 174.990 -0.057 0.000 1.037 111 C CA -0.337 58.648 59.018 -0.056 0.000 1.405 111 C CB -1.474 26.245 27.740 -0.036 0.000 1.802 111 C HN 0.730 nan 8.230 nan 0.000 0.495 112 L N 7.912 129.101 121.223 -0.056 0.000 2.319 112 L HA 0.437 4.325 4.340 -0.752 0.000 0.281 112 L C 1.314 178.185 176.870 0.002 0.000 1.005 112 L CA 0.133 54.953 54.840 -0.034 0.000 0.828 112 L CB 0.774 42.798 42.059 -0.057 0.000 1.227 112 L HN 0.763 nan 8.230 nan 0.000 0.415 113 N N 6.245 124.958 118.700 0.022 0.000 2.036 113 N HA -0.300 3.989 4.740 -0.752 0.000 0.199 113 N C 1.390 176.944 175.510 0.073 0.000 1.036 113 N CA 2.811 55.883 53.050 0.038 0.000 0.870 113 N CB -0.828 37.680 38.487 0.036 0.000 1.055 113 N HN 0.837 nan 8.380 nan 0.000 0.436 114 I N -2.953 117.677 120.570 0.100 0.000 3.241 114 I HA 0.011 3.730 4.170 -0.752 0.000 0.280 114 I C 1.615 177.900 176.117 0.280 0.000 1.320 114 I CA 0.702 62.117 61.300 0.191 0.000 1.413 114 I CB -0.163 37.952 38.000 0.190 0.000 1.060 114 I HN -0.034 nan 8.210 nan 0.000 0.500 115 L N 0.328 121.624 121.223 0.120 0.000 2.477 115 L HA 0.223 4.112 4.340 -0.752 0.000 0.220 115 L C 2.076 178.930 176.870 -0.028 0.000 1.106 115 L CA 0.992 55.837 54.840 0.008 0.000 0.851 115 L CB -0.440 41.572 42.059 -0.078 0.000 0.994 115 L HN 0.228 nan 8.230 nan 0.000 0.462 116 R N -1.109 119.413 120.500 0.036 0.000 2.420 116 R HA 0.145 4.033 4.340 -0.752 0.000 0.126 116 R C 1.587 177.930 176.300 0.073 0.000 1.871 116 R CA 0.309 56.421 56.100 0.019 0.000 1.558 116 R CB -0.340 29.955 30.300 -0.008 0.000 1.338 116 R HN 0.059 nan 8.270 nan 0.000 0.471 117 E N 1.381 121.614 120.200 0.056 0.000 2.274 117 E HA -0.127 3.772 4.350 -0.752 0.000 0.194 117 E C 0.077 176.723 176.600 0.076 0.000 0.996 117 E CA 1.378 57.812 56.400 0.058 0.000 0.840 117 E CB -0.043 29.676 29.700 0.032 0.000 0.772 117 E HN 0.227 nan 8.360 nan 0.000 0.491 118 D N 0.047 120.503 120.400 0.093 0.000 2.342 118 D HA 0.033 4.222 4.640 -0.752 0.000 0.221 118 D C -0.298 176.072 176.300 0.116 0.000 1.101 118 D CA -0.218 53.828 54.000 0.078 0.000 0.837 118 D CB -0.377 40.456 40.800 0.055 0.000 0.938 118 D HN 0.276 nan 8.370 nan 0.000 0.508 119 W N 2.234 123.523 121.300 -0.017 0.000 2.216 119 W HA 0.216 4.423 4.660 -0.755 0.000 0.326 119 W C -0.562 175.944 176.519 -0.022 0.000 1.319 119 W CA 0.090 57.427 57.345 -0.013 0.000 1.213 119 W CB 0.621 30.070 29.460 -0.018 0.000 1.171 119 W HN -0.309 nan 8.180 nan 0.000 0.557 120 K N 6.153 125.950 120.400 -1.005 0.000 2.482 120 K HA 0.238 4.106 4.320 -0.752 0.000 0.251 120 K C -1.920 173.992 176.600 -1.147 0.000 0.936 120 K CA -1.939 53.881 56.287 -0.778 0.000 0.791 120 K CB 1.737 33.988 32.500 -0.415 0.000 1.213 120 K HN 0.128 nan 8.250 nan 0.000 0.428 121 P HA -0.186 nan 4.420 nan 0.000 0.219 121 P C 1.261 178.335 177.300 -0.376 0.000 1.144 121 P CA 0.653 63.515 63.100 -0.396 0.000 0.806 121 P CB 0.415 32.039 31.700 -0.126 0.000 0.771 122 V N -1.434 118.256 119.914 -0.373 0.000 3.041 122 V HA -0.032 3.637 4.120 -0.752 0.000 0.260 122 V C 1.003 176.946 176.094 -0.252 0.000 1.105 122 V CA 0.617 62.769 62.300 -0.246 0.000 1.125 122 V CB -0.676 31.035 31.823 -0.186 0.000 0.730 122 V HN -0.065 nan 8.190 nan 0.000 0.479 123 L N 1.038 121.992 121.223 -0.448 0.000 2.453 123 L HA 0.382 4.271 4.340 -0.752 0.000 0.261 123 L C 0.643 177.500 176.870 -0.021 0.000 1.179 123 L CA 0.433 55.094 54.840 -0.298 0.000 0.813 123 L CB 1.035 42.809 42.059 -0.474 0.000 1.110 123 L HN 0.311 nan 8.230 nan 0.000 0.466 124 T N -2.895 111.774 114.554 0.190 0.000 2.858 124 T HA 0.409 4.308 4.350 -0.752 0.000 0.285 124 T C 1.144 176.100 174.700 0.427 0.000 1.052 124 T CA -0.887 61.423 62.100 0.350 0.000 1.009 124 T CB 1.278 70.277 68.868 0.218 0.000 1.241 124 T HN 0.263 nan 8.240 nan 0.000 0.542 125 I N 1.016 121.820 120.570 0.391 0.000 2.286 125 I HA -0.104 3.614 4.170 -0.752 0.000 0.248 125 I C 2.370 178.648 176.117 0.268 0.000 1.115 125 I CA 1.534 63.036 61.300 0.337 0.000 1.392 125 I CB -1.775 36.340 38.000 0.192 0.000 1.065 125 I HN 0.770 nan 8.210 nan 0.000 0.418 126 N N 0.826 119.661 118.700 0.226 0.000 2.166 126 N HA -0.150 4.139 4.740 -0.752 0.000 0.186 126 N C 1.913 177.620 175.510 0.327 0.000 1.019 126 N CA 1.556 54.755 53.050 0.247 0.000 0.856 126 N CB 0.138 38.747 38.487 0.204 0.000 0.993 126 N HN 0.172 nan 8.380 nan 0.000 0.426 127 S N 0.041 115.903 115.700 0.269 0.000 2.356 127 S HA -0.056 3.963 4.470 -0.752 0.000 0.223 127 S C 1.926 176.695 174.600 0.282 0.000 1.032 127 S CA 1.029 59.374 58.200 0.242 0.000 1.005 127 S CB -0.305 63.010 63.200 0.192 0.000 0.867 127 S HN 0.343 nan 8.310 nan 0.000 0.449 128 I N 1.418 122.184 120.570 0.327 0.000 2.179 128 I HA -0.186 3.533 4.170 -0.752 0.000 0.242 128 I C 2.117 178.376 176.117 0.237 0.000 1.088 128 I CA 1.205 62.680 61.300 0.292 0.000 1.357 128 I CB -0.521 37.700 38.000 0.368 0.000 1.051 128 I HN 0.230 nan 8.210 nan 0.000 0.409 129 I N -0.115 120.610 120.570 0.258 0.000 2.151 129 I HA -0.357 3.362 4.170 -0.752 0.000 0.243 129 I C 2.521 178.651 176.117 0.021 0.000 1.080 129 I CA 1.925 63.299 61.300 0.123 0.000 1.339 129 I CB -0.532 37.494 38.000 0.043 0.000 1.039 129 I HN 0.156 nan 8.210 nan 0.000 0.409 130 Y N 0.886 121.249 120.300 0.104 0.000 2.274 130 Y HA -0.168 3.930 4.550 -0.754 0.000 0.290 130 Y C 2.570 178.535 175.900 0.107 0.000 1.145 130 Y CA 1.511 59.669 58.100 0.097 0.000 1.203 130 Y CB -0.853 37.646 38.460 0.066 0.000 0.984 130 Y HN 0.142 nan 8.280 nan 0.000 0.533 131 G N -0.246 108.681 108.800 0.212 0.000 2.421 131 G HA2 -0.216 3.293 3.960 -0.752 0.000 0.216 131 G HA3 -0.216 3.293 3.960 -0.752 0.000 0.216 131 G C 1.657 176.614 174.900 0.095 0.000 1.171 131 G CA 0.974 46.163 45.100 0.150 0.000 0.775 131 G HN 0.335 nan 8.290 nan 0.000 0.543 132 L N 0.826 122.050 121.223 0.002 0.000 2.012 132 L HA -0.185 3.704 4.340 -0.752 0.000 0.210 132 L C 3.219 180.112 176.870 0.038 0.000 1.073 132 L CA 1.901 56.660 54.840 -0.136 0.000 0.748 132 L CB -0.584 41.260 42.059 -0.359 0.000 0.891 132 L HN 0.444 nan 8.230 nan 0.000 0.431 133 Q N -1.127 118.736 119.800 0.104 0.000 2.224 133 Q HA -0.261 3.628 4.340 -0.752 0.000 0.203 133 Q C 2.024 178.184 176.000 0.267 0.000 0.970 133 Q CA 1.690 57.621 55.803 0.214 0.000 0.865 133 Q CB -0.784 27.991 28.738 0.062 0.000 0.922 133 Q HN 0.461 nan 8.270 nan 0.000 0.445 134 Y N 1.103 121.464 120.300 0.102 0.000 2.293 134 Y HA 0.001 4.122 4.550 -0.716 0.000 0.291 134 Y C 1.605 177.541 175.900 0.061 0.000 1.137 134 Y CA 0.880 59.039 58.100 0.098 0.000 1.202 134 Y CB 0.033 38.545 38.460 0.086 0.000 0.990 134 Y HN 0.109 nan 8.280 nan 0.000 0.537 135 L N -1.453 119.749 121.223 -0.035 0.000 2.127 135 L HA -0.250 3.639 4.340 -0.752 0.000 0.211 135 L C 1.751 178.474 176.870 -0.245 0.000 1.089 135 L CA 1.339 56.048 54.840 -0.218 0.000 0.757 135 L CB -0.638 41.132 42.059 -0.483 0.000 0.899 135 L HN 0.184 nan 8.230 nan 0.000 0.434 136 F N -1.007 118.920 119.950 -0.039 0.000 2.615 136 F HA -0.006 4.077 4.527 -0.741 0.000 0.297 136 F C 2.041 177.899 175.800 0.097 0.000 1.124 136 F CA 0.470 58.464 58.000 -0.010 0.000 1.451 136 F CB -0.079 38.862 39.000 -0.098 0.000 1.103 136 F HN -0.062 nan 8.300 nan 0.000 0.569 137 L N -1.055 120.203 121.223 0.058 0.000 2.253 137 L HA 0.096 3.984 4.340 -0.752 0.000 0.205 137 L C 0.357 177.101 176.870 -0.210 0.000 1.078 137 L CA 0.856 55.660 54.840 -0.060 0.000 0.805 137 L CB 0.056 42.047 42.059 -0.113 0.000 0.963 137 L HN -0.136 nan 8.230 nan 0.000 0.459 138 E N 0.067 120.011 120.200 -0.428 0.000 3.132 138 E HA 0.298 4.196 4.350 -0.752 0.000 0.241 138 E C -2.385 174.094 176.600 -0.202 0.000 1.196 138 E CA -1.929 54.262 56.400 -0.348 0.000 0.869 138 E CB 1.162 30.540 29.700 -0.536 0.000 1.387 138 E HN -0.025 nan 8.360 nan 0.000 0.393 139 P HA -0.030 nan 4.420 nan 0.000 0.265 139 P C -0.106 177.130 177.300 -0.107 0.000 1.187 139 P CA 0.086 63.116 63.100 -0.116 0.000 0.766 139 P CB 0.516 32.066 31.700 -0.249 0.000 0.820 140 N N 3.913 122.577 118.700 -0.059 0.000 2.469 140 N HA 0.186 4.474 4.740 -0.752 0.000 0.253 140 N C -1.700 173.762 175.510 -0.079 0.000 0.970 140 N CA -2.621 50.400 53.050 -0.048 0.000 0.940 140 N CB 0.707 39.197 38.487 0.005 0.000 1.128 140 N HN 0.166 nan 8.380 nan 0.000 0.503 141 P HA -0.084 nan 4.420 nan 0.000 0.223 141 P C -0.552 176.708 177.300 -0.067 0.000 1.151 141 P CA 0.850 63.879 63.100 -0.117 0.000 0.787 141 P CB 0.440 32.059 31.700 -0.134 0.000 0.788 142 E N 1.985 122.159 120.200 -0.044 0.000 2.338 142 E HA 0.039 3.938 4.350 -0.752 0.000 0.272 142 E C 0.252 176.840 176.600 -0.019 0.000 1.029 142 E CA -0.250 56.135 56.400 -0.025 0.000 0.872 142 E CB -0.004 29.689 29.700 -0.013 0.000 1.015 142 E HN 0.157 nan 8.360 nan 0.000 0.417 143 D N 1.842 122.232 120.400 -0.016 0.000 2.740 143 D HA -0.142 4.047 4.640 -0.752 0.000 0.231 143 D C -2.432 173.860 176.300 -0.013 0.000 1.194 143 D CA 0.100 54.093 54.000 -0.011 0.000 0.673 143 D CB -1.172 39.624 40.800 -0.006 0.000 0.995 143 D HN 0.212 nan 8.370 nan 0.000 0.411 144 P HA 0.263 nan 4.420 nan 0.000 0.281 144 P C 1.190 178.486 177.300 -0.008 0.000 1.264 144 P CA -0.878 62.212 63.100 -0.016 0.000 0.824 144 P CB 1.033 32.711 31.700 -0.036 0.000 1.092 145 L N -0.189 121.034 121.223 -0.000 0.000 2.513 145 L HA 0.202 4.090 4.340 -0.752 0.000 0.222 145 L C 1.239 178.119 176.870 0.016 0.000 1.096 145 L CA 0.567 55.410 54.840 0.005 0.000 0.857 145 L CB -0.252 41.808 42.059 0.002 0.000 1.026 145 L HN 0.479 nan 8.230 nan 0.000 0.469 146 N N 0.510 119.218 118.700 0.014 0.000 2.800 146 N HA 0.118 4.406 4.740 -0.752 0.000 0.240 146 N C 0.799 176.310 175.510 0.002 0.000 1.096 146 N CA -0.187 52.878 53.050 0.025 0.000 0.877 146 N CB 0.673 39.175 38.487 0.024 0.000 1.138 146 N HN 0.016 nan 8.380 nan 0.000 0.509 147 K N 1.244 121.653 120.400 0.014 0.000 2.063 147 K HA -0.196 3.673 4.320 -0.752 0.000 0.208 147 K C 0.948 177.557 176.600 0.015 0.000 1.048 147 K CA 1.554 57.843 56.287 0.005 0.000 0.928 147 K CB 0.175 32.682 32.500 0.013 0.000 0.713 147 K HN 0.498 nan 8.250 nan 0.000 0.442 148 E N 0.694 120.926 120.200 0.054 0.000 2.049 148 E HA -0.219 3.680 4.350 -0.752 0.000 0.198 148 E C 1.905 178.566 176.600 0.101 0.000 1.007 148 E CA 1.654 58.112 56.400 0.097 0.000 0.809 148 E CB -0.380 29.417 29.700 0.162 0.000 0.749 148 E HN 0.356 nan 8.360 nan 0.000 0.450 149 A N 0.898 123.735 122.820 0.030 0.000 1.940 149 A HA -0.113 3.755 4.320 -0.752 0.000 0.219 149 A C 2.347 179.866 177.584 -0.109 0.000 1.176 149 A CA 2.010 53.971 52.037 -0.128 0.000 0.631 149 A CB -0.894 17.787 19.000 -0.531 0.000 0.814 149 A HN 0.290 nan 8.150 nan 0.000 0.446 150 A N -0.040 122.708 122.820 -0.119 0.000 1.845 150 A HA -0.189 3.679 4.320 -0.752 0.000 0.215 150 A C 1.869 179.370 177.584 -0.138 0.000 1.195 150 A CA 1.737 53.678 52.037 -0.160 0.000 0.616 150 A CB -0.741 18.201 19.000 -0.096 0.000 0.832 150 A HN 0.609 nan 8.150 nan 0.000 0.443 151 E N -0.356 119.809 120.200 -0.058 0.000 2.048 151 E HA -0.208 3.690 4.350 -0.752 0.000 0.202 151 E C 1.894 178.473 176.600 -0.035 0.000 1.021 151 E CA 1.824 58.205 56.400 -0.032 0.000 0.825 151 E CB -0.514 29.191 29.700 0.008 0.000 0.756 151 E HN 0.354 nan 8.360 nan 0.000 0.454 152 V N 1.230 121.157 119.914 0.021 0.000 2.546 152 V HA -0.248 3.420 4.120 -0.752 0.000 0.254 152 V C 2.223 178.292 176.094 -0.041 0.000 1.076 152 V CA 1.458 63.800 62.300 0.070 0.000 1.087 152 V CB -0.508 31.466 31.823 0.251 0.000 0.674 152 V HN 0.226 nan 8.190 nan 0.000 0.470 153 L N 0.539 121.592 121.223 -0.283 0.000 2.072 153 L HA -0.148 3.740 4.340 -0.752 0.000 0.205 153 L C 2.535 179.244 176.870 -0.268 0.000 1.079 153 L CA 1.892 56.381 54.840 -0.584 0.000 0.752 153 L CB -0.600 40.911 42.059 -0.915 0.000 0.906 153 L HN 0.503 nan 8.230 nan 0.000 0.436 154 Q N -1.360 118.336 119.800 -0.174 0.000 2.061 154 Q HA -0.061 3.828 4.340 -0.752 0.000 0.195 154 Q C 1.802 177.770 176.000 -0.053 0.000 0.967 154 Q CA 1.133 56.878 55.803 -0.096 0.000 0.829 154 Q CB -0.527 28.165 28.738 -0.077 0.000 0.900 154 Q HN 0.427 nan 8.270 nan 0.000 0.450 155 N N 1.502 120.177 118.700 -0.042 0.000 2.006 155 N HA -0.107 4.182 4.740 -0.752 0.000 0.196 155 N C 0.530 176.037 175.510 -0.005 0.000 1.057 155 N CA 1.172 54.212 53.050 -0.016 0.000 0.853 155 N CB -0.377 38.106 38.487 -0.006 0.000 1.051 155 N HN 0.156 nan 8.380 nan 0.000 0.423 156 N N 0.650 119.351 118.700 0.002 0.000 2.706 156 N HA 0.140 4.429 4.740 -0.752 0.000 0.240 156 N C 0.607 176.135 175.510 0.028 0.000 1.039 156 N CA -0.216 52.845 53.050 0.018 0.000 0.888 156 N CB 1.033 39.535 38.487 0.025 0.000 1.128 156 N HN -0.041 nan 8.380 nan 0.000 0.512 157 R N 2.860 123.379 120.500 0.032 0.000 2.112 157 R HA -0.077 3.812 4.340 -0.752 0.000 0.242 157 R C 1.555 177.910 176.300 0.092 0.000 1.137 157 R CA 2.010 58.152 56.100 0.070 0.000 0.944 157 R CB 0.056 30.424 30.300 0.113 0.000 0.857 157 R HN 0.504 nan 8.270 nan 0.000 0.435 158 R N -0.513 120.035 120.500 0.079 0.000 2.090 158 R HA -0.064 3.825 4.340 -0.752 0.000 0.228 158 R C 2.226 178.526 176.300 -0.000 0.000 1.110 158 R CA 1.141 57.275 56.100 0.058 0.000 0.973 158 R CB -0.515 29.817 30.300 0.053 0.000 0.869 158 R HN 0.194 nan 8.270 nan 0.000 0.440 159 L N 0.556 121.784 121.223 0.009 0.000 2.042 159 L HA -0.183 3.705 4.340 -0.752 0.000 0.210 159 L C 1.954 178.792 176.870 -0.055 0.000 1.076 159 L CA 1.636 56.465 54.840 -0.020 0.000 0.749 159 L CB -0.649 41.414 42.059 0.007 0.000 0.893 159 L HN 0.047 nan 8.230 nan 0.000 0.432 160 F N 0.829 120.674 119.950 -0.176 0.000 2.095 160 F HA -0.272 4.258 4.527 0.004 0.000 0.298 160 F C 2.562 178.122 175.800 -0.401 0.000 1.104 160 F CA 2.188 60.043 58.000 -0.241 0.000 1.232 160 F CB -0.432 38.353 39.000 -0.358 0.000 0.987 160 F HN 0.400 nan 8.300 nan 0.000 0.475 161 E N -0.385 119.562 120.200 -0.421 0.000 2.118 161 E HA -0.280 3.619 4.350 -0.752 0.000 0.195 161 E C 2.121 178.538 176.600 -0.304 0.000 0.992 161 E CA 1.600 57.743 56.400 -0.427 0.000 0.804 161 E CB -0.194 29.484 29.700 -0.037 0.000 0.741 161 E HN 0.639 nan 8.360 nan 0.000 0.458 162 Q N -0.228 119.432 119.800 -0.233 0.000 2.083 162 Q HA -0.087 3.802 4.340 -0.752 0.000 0.198 162 Q C 2.078 177.902 176.000 -0.294 0.000 0.969 162 Q CA 1.083 56.768 55.803 -0.198 0.000 0.838 162 Q CB 0.026 28.684 28.738 -0.133 0.000 0.900 162 Q HN 0.295 nan 8.270 nan 0.000 0.436 163 N N 0.233 118.691 118.700 -0.403 0.000 2.104 163 N HA -0.140 4.148 4.740 -0.752 0.000 0.190 163 N C 1.910 177.036 175.510 -0.639 0.000 1.024 163 N CA 1.111 53.800 53.050 -0.601 0.000 0.853 163 N CB -0.346 37.630 38.487 -0.851 0.000 1.008 163 N HN 0.050 nan 8.380 nan 0.000 0.424 164 V N 2.112 121.653 119.914 -0.622 0.000 2.255 164 V HA -0.224 3.445 4.120 -0.752 0.000 0.247 164 V C 2.529 178.439 176.094 -0.306 0.000 1.051 164 V CA 1.531 63.524 62.300 -0.511 0.000 1.018 164 V CB -0.490 30.883 31.823 -0.749 0.000 0.641 164 V HN 0.271 nan 8.190 nan 0.000 0.445 165 Q N -0.169 119.477 119.800 -0.256 0.000 2.045 165 Q HA -0.203 3.685 4.340 -0.752 0.000 0.206 165 Q C 2.463 178.382 176.000 -0.134 0.000 0.991 165 Q CA 1.609 57.325 55.803 -0.146 0.000 0.851 165 Q CB -0.525 28.145 28.738 -0.113 0.000 0.911 165 Q HN 0.517 nan 8.270 nan 0.000 0.418 166 R N 1.001 121.394 120.500 -0.177 0.000 2.070 166 R HA -0.023 3.866 4.340 -0.752 0.000 0.233 166 R C 1.826 178.027 176.300 -0.165 0.000 1.137 166 R CA 0.894 56.905 56.100 -0.149 0.000 0.945 166 R CB -1.210 28.993 30.300 -0.163 0.000 0.845 166 R HN 0.387 nan 8.270 nan 0.000 0.430 170 G N 0.559 109.321 108.800 -0.064 0.000 3.448 170 G HA2 0.343 3.852 3.960 -0.752 0.000 0.685 170 G HA3 0.343 3.852 3.960 -0.752 0.000 0.685 170 G C -0.300 174.551 174.900 -0.081 0.000 1.151 170 G CA -0.447 44.587 45.100 -0.110 0.000 1.023 170 G HN 0.549 nan 8.290 nan 0.000 0.499 171 G N 0.379 108.990 108.800 -0.315 0.000 2.349 171 G HA2 0.665 4.174 3.960 -0.752 0.000 0.294 171 G HA3 0.665 4.174 3.960 -0.752 0.000 0.294 171 G C -1.230 173.615 174.900 -0.093 0.000 1.380 171 G CA -0.756 44.328 45.100 -0.026 0.000 0.811 171 G HN 0.914 nan 8.290 nan 0.000 0.519 172 Y N -0.626 119.768 120.300 0.156 0.000 2.352 172 Y HA 0.747 4.845 4.550 -0.753 0.000 0.326 172 Y C 0.791 176.719 175.900 0.046 0.000 1.166 172 Y CA -0.382 57.819 58.100 0.168 0.000 1.182 172 Y CB 1.773 40.338 38.460 0.175 0.000 1.216 172 Y HN 0.292 nan 8.280 nan 0.000 0.474 173 I N 2.384 123.099 120.570 0.241 0.000 2.500 173 I HA 0.436 4.155 4.170 -0.752 0.000 0.286 173 I C 0.437 176.651 176.117 0.162 0.000 1.063 173 I CA -0.431 60.902 61.300 0.056 0.000 1.062 173 I CB 1.368 39.258 38.000 -0.183 0.000 1.223 173 I HN 0.878 nan 8.210 nan 0.000 0.435 174 G N 4.878 113.744 108.800 0.110 0.000 2.566 174 G HA2 -0.318 3.190 3.960 -0.752 0.000 0.280 174 G HA3 -0.318 3.190 3.960 -0.752 0.000 0.280 174 G C 0.560 175.559 174.900 0.164 0.000 1.225 174 G CA 0.408 45.576 45.100 0.114 0.000 0.966 174 G HN 0.884 nan 8.290 nan 0.000 0.560 175 S N -0.804 114.993 115.700 0.162 0.000 2.634 175 S HA 0.446 4.465 4.470 -0.752 0.000 0.221 175 S C 0.663 175.453 174.600 0.318 0.000 0.952 175 S CA 1.111 59.427 58.200 0.194 0.000 0.930 175 S CB 0.155 63.421 63.200 0.110 0.000 0.780 175 S HN 0.988 nan 8.310 nan 0.000 0.498 176 T N 2.655 117.399 114.554 0.316 0.000 2.767 176 T HA 0.340 4.239 4.350 -0.752 0.000 0.284 176 T C -1.187 173.624 174.700 0.184 0.000 0.973 176 T CA -0.324 61.906 62.100 0.217 0.000 0.996 176 T CB 0.532 69.498 68.868 0.164 0.000 0.927 176 T HN 0.380 nan 8.240 nan 0.000 0.456 177 Y N 3.494 123.661 120.300 -0.222 0.000 2.327 177 Y HA 0.526 4.629 4.550 -0.745 0.000 0.336 177 Y C -1.251 174.440 175.900 -0.348 0.000 1.035 177 Y CA -1.544 56.251 58.100 -0.508 0.000 1.165 177 Y CB 0.308 38.280 38.460 -0.814 0.000 1.181 177 Y HN 0.529 nan 8.280 nan 0.000 0.494 178 F N 4.801 124.193 119.950 -0.929 0.000 2.388 178 F HA 0.326 4.413 4.527 -0.733 0.000 0.358 178 F C 0.204 175.488 175.800 -0.860 0.000 1.122 178 F CA -0.887 56.745 58.000 -0.613 0.000 1.056 178 F CB 0.927 39.737 39.000 -0.317 0.000 1.155 178 F HN 0.488 nan 8.300 nan 0.000 0.461 179 E N 2.542 122.523 120.200 -0.365 0.000 2.398 179 E HA 0.101 3.999 4.350 -0.752 0.000 0.263 179 E C 0.183 176.733 176.600 -0.082 0.000 1.046 179 E CA -0.572 55.727 56.400 -0.168 0.000 0.908 179 E CB 0.787 30.486 29.700 -0.002 0.000 0.963 179 E HN 0.467 nan 8.360 nan 0.000 0.431 180 R N 1.477 121.953 120.500 -0.041 0.000 2.585 180 R HA -0.028 3.860 4.340 -0.752 0.000 0.275 180 R C -0.007 176.266 176.300 -0.045 0.000 1.018 180 R CA 0.348 56.430 56.100 -0.030 0.000 1.072 180 R CB 0.153 30.450 30.300 -0.006 0.000 0.953 180 R HN 0.850 nan 8.270 nan 0.000 0.419 181 C N 3.593 122.851 119.300 -0.070 0.000 3.395 181 C HA 0.391 4.400 4.460 -0.752 0.000 0.264 181 C C 0.058 174.909 174.990 -0.232 0.000 2.141 181 C CA -1.095 57.825 59.018 -0.163 0.000 1.689 181 C CB -1.174 26.444 27.740 -0.202 0.000 3.416 181 C HN 0.572 nan 8.230 nan 0.000 0.432 182 L N 2.325 123.468 121.223 -0.134 0.000 2.439 182 L HA 0.237 4.126 4.340 -0.752 0.000 0.269 182 L C 0.902 177.693 176.870 -0.131 0.000 1.179 182 L CA 0.422 55.191 54.840 -0.118 0.000 0.828 182 L CB 0.499 42.522 42.059 -0.060 0.000 1.106 182 L HN 0.425 nan 8.230 nan 0.000 0.467 183 K N 0.000 120.325 120.400 -0.124 0.000 2.780 183 K HA 0.000 3.869 4.320 -0.752 0.000 0.191 183 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 183 K CB 0.000 32.450 32.500 -0.084 0.000 1.064 183 K HN 0.000 nan 8.250 nan 0.000 0.543