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 1pqk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRAVLR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSIRY LQQKRWDEAA VNFAKSRWYN QTPNRAKRII DATA SEQUENCE TVFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.749 176.300 -0.918 0.000 1.140 1 M CA 0.000 54.745 55.300 -0.925 0.000 0.988 1 M CB 0.000 31.618 32.600 -1.636 0.000 1.302 2 N N 1.495 119.756 118.700 -0.731 0.000 3.116 2 N HA 0.479 5.220 4.740 0.001 0.000 0.244 2 N C 0.022 175.425 175.510 -0.178 0.000 1.485 2 N CA -0.797 52.087 53.050 -0.277 0.000 0.884 2 N CB 0.346 38.805 38.487 -0.047 0.000 1.415 2 N HN 0.461 nan 8.380 nan 0.000 0.524 3 I N -0.424 120.156 120.570 0.017 0.000 2.248 3 I HA -0.041 4.130 4.170 0.001 0.000 0.248 3 I C 0.966 176.965 176.117 -0.197 0.000 1.107 3 I CA 1.556 62.806 61.300 -0.084 0.000 1.373 3 I CB -0.378 37.535 38.000 -0.144 0.000 1.055 3 I HN 0.597 nan 8.210 nan 0.000 0.418 4 F N 0.861 120.745 119.950 -0.110 0.000 2.163 4 F HA -0.086 4.442 4.527 0.001 0.000 0.297 4 F C 2.472 178.320 175.800 0.081 0.000 1.094 4 F CA 1.552 59.531 58.000 -0.035 0.000 1.290 4 F CB -0.537 38.423 39.000 -0.067 0.000 1.017 4 F HN 0.111 nan 8.300 nan 0.000 0.483 5 E N -0.277 119.990 120.200 0.112 0.000 2.208 5 E HA -0.192 4.159 4.350 0.001 0.000 0.193 5 E C 2.175 178.747 176.600 -0.047 0.000 0.988 5 E CA 0.772 57.185 56.400 0.022 0.000 0.828 5 E CB -0.216 29.419 29.700 -0.107 0.000 0.763 5 E HN 0.440 nan 8.360 nan 0.000 0.478 6 M N 0.834 120.339 119.600 -0.158 0.000 2.077 6 M HA -0.154 4.327 4.480 0.001 0.000 0.261 6 M C 2.161 178.404 176.300 -0.095 0.000 1.070 6 M CA 1.444 56.579 55.300 -0.274 0.000 1.125 6 M CB -0.007 32.358 32.600 -0.392 0.000 1.339 6 M HN 0.131 nan 8.290 nan 0.000 0.409 7 L N -0.019 121.158 121.223 -0.077 0.000 2.131 7 L HA -0.219 4.122 4.340 0.001 0.000 0.210 7 L C 2.650 179.476 176.870 -0.074 0.000 1.092 7 L CA 0.960 55.747 54.840 -0.088 0.000 0.759 7 L CB -0.612 41.348 42.059 -0.164 0.000 0.903 7 L HN 0.348 nan 8.230 nan 0.000 0.435 8 R N 0.930 121.426 120.500 -0.008 0.000 2.081 8 R HA -0.144 4.196 4.340 0.001 0.000 0.235 8 R C 1.942 178.210 176.300 -0.053 0.000 1.131 8 R CA 1.709 57.744 56.100 -0.108 0.000 0.960 8 R CB -0.690 29.610 30.300 -0.000 0.000 0.856 8 R HN 0.296 nan 8.270 nan 0.000 0.436 9 I N 0.463 121.049 120.570 0.027 0.000 2.252 9 I HA -0.235 3.936 4.170 0.001 0.000 0.245 9 I C 1.494 177.655 176.117 0.073 0.000 1.102 9 I CA 1.597 62.941 61.300 0.074 0.000 1.385 9 I CB -0.269 37.847 38.000 0.195 0.000 1.064 9 I HN 0.164 nan 8.210 nan 0.000 0.414 10 D N 0.268 120.732 120.400 0.106 0.000 2.162 10 D HA -0.115 4.526 4.640 0.001 0.000 0.203 10 D C 2.145 178.478 176.300 0.055 0.000 0.967 10 D CA 0.981 55.042 54.000 0.101 0.000 0.840 10 D CB -0.066 40.823 40.800 0.148 0.000 0.972 10 D HN 0.273 nan 8.370 nan 0.000 0.482 11 E N 0.305 120.512 120.200 0.011 0.000 2.170 11 E HA 0.163 4.514 4.350 0.001 0.000 0.191 11 E C 1.368 177.971 176.600 0.005 0.000 0.981 11 E CA 0.583 57.002 56.400 0.031 0.000 0.830 11 E CB 0.240 29.937 29.700 -0.006 0.000 0.775 11 E HN 0.228 nan 8.360 nan 0.000 0.470 12 G N 1.183 109.951 108.800 -0.054 0.000 2.760 12 G HA2 -0.182 3.779 3.960 0.001 0.000 0.246 12 G HA3 -0.182 3.779 3.960 0.001 0.000 0.246 12 G C -1.094 173.745 174.900 -0.101 0.000 1.359 12 G CA -0.181 44.872 45.100 -0.079 0.000 0.861 12 G HN 0.186 nan 8.290 nan 0.000 0.541 13 L N 0.334 121.497 121.223 -0.100 0.000 2.439 13 L HA 0.890 5.231 4.340 0.001 0.000 0.270 13 L C -0.386 176.441 176.870 -0.072 0.000 0.972 13 L CA -1.033 53.759 54.840 -0.081 0.000 0.836 13 L CB 1.621 43.635 42.059 -0.076 0.000 1.255 13 L HN 0.782 nan 8.230 nan 0.000 0.404 14 R N 5.969 126.456 120.500 -0.021 0.000 2.575 14 R HA 0.470 4.811 4.340 0.001 0.000 0.293 14 R C -0.070 176.269 176.300 0.065 0.000 0.983 14 R CA -0.589 55.501 56.100 -0.016 0.000 0.887 14 R CB 1.768 32.017 30.300 -0.085 0.000 1.184 14 R HN 0.812 nan 8.270 nan 0.000 0.445 15 L N 0.854 122.102 121.223 0.042 0.000 2.607 15 L HA 0.254 4.595 4.340 0.001 0.000 0.228 15 L C 0.233 177.142 176.870 0.066 0.000 1.123 15 L CA 0.676 55.546 54.840 0.050 0.000 0.890 15 L CB 0.016 42.090 42.059 0.025 0.000 1.103 15 L HN 0.284 nan 8.230 nan 0.000 0.468 16 K N 0.456 120.911 120.400 0.092 0.000 2.318 16 K HA 0.497 4.818 4.320 0.001 0.000 0.249 16 K C -0.470 176.251 176.600 0.201 0.000 0.942 16 K CA -0.847 55.504 56.287 0.106 0.000 0.808 16 K CB 2.858 35.402 32.500 0.074 0.000 1.189 16 K HN -0.118 nan 8.250 nan 0.000 0.428 17 I N 3.705 124.362 120.570 0.145 0.000 2.826 17 I HA -0.107 4.064 4.170 0.001 0.000 0.295 17 I C -0.199 176.094 176.117 0.294 0.000 1.213 17 I CA 0.598 61.989 61.300 0.152 0.000 1.436 17 I CB -0.271 37.713 38.000 -0.026 0.000 1.348 17 I HN 0.568 nan 8.210 nan 0.000 0.570 18 Y N 4.039 124.451 120.300 0.186 0.000 2.677 18 Y HA 0.653 5.204 4.550 0.001 0.000 0.334 18 Y C -1.303 174.733 175.900 0.227 0.000 1.154 18 Y CA -1.635 56.578 58.100 0.190 0.000 1.070 18 Y CB 0.976 39.498 38.460 0.104 0.000 1.294 18 Y HN 0.244 nan 8.280 nan 0.000 0.475 19 K N 2.565 123.039 120.400 0.124 0.000 2.240 19 K HA 0.208 4.528 4.320 0.001 0.000 0.271 19 K C -0.804 175.792 176.600 -0.006 0.000 1.018 19 K CA -0.843 55.400 56.287 -0.074 0.000 0.874 19 K CB 0.970 33.380 32.500 -0.150 0.000 1.098 19 K HN 0.755 nan 8.250 nan 0.000 0.458 20 D N 1.228 121.551 120.400 -0.128 0.000 2.356 20 D HA -0.089 4.551 4.640 0.001 0.000 0.258 20 D C 1.173 177.433 176.300 -0.066 0.000 1.279 20 D CA -0.056 53.934 54.000 -0.017 0.000 1.016 20 D CB 0.173 40.949 40.800 -0.040 0.000 1.107 20 D HN 0.544 nan 8.370 nan 0.000 0.544 21 T N -2.649 111.874 114.554 -0.052 0.000 2.833 21 T HA -0.173 4.178 4.350 0.001 0.000 0.269 21 T C 1.196 175.788 174.700 -0.180 0.000 1.054 21 T CA 1.301 63.353 62.100 -0.079 0.000 1.135 21 T CB -0.418 68.427 68.868 -0.038 0.000 0.869 21 T HN 0.535 nan 8.240 nan 0.000 0.466 22 E N 0.764 120.749 120.200 -0.359 0.000 2.465 22 E HA 0.318 4.669 4.350 0.001 0.000 0.191 22 E C 1.359 177.560 176.600 -0.665 0.000 1.053 22 E CA 0.086 56.135 56.400 -0.586 0.000 0.869 22 E CB -0.109 28.975 29.700 -1.027 0.000 0.977 22 E HN 0.724 nan 8.360 nan 0.000 0.483 23 G N 1.379 109.935 108.800 -0.406 0.000 2.153 23 G HA2 -0.314 3.647 3.960 0.001 0.000 0.252 23 G HA3 -0.314 3.647 3.960 0.001 0.000 0.252 23 G C -0.075 174.724 174.900 -0.168 0.000 0.994 23 G CA 0.108 45.056 45.100 -0.254 0.000 0.698 23 G HN 0.390 nan 8.290 nan 0.000 0.521 24 Y N -0.980 119.232 120.300 -0.146 0.000 2.301 24 Y HA 0.502 5.052 4.550 0.001 0.000 0.325 24 Y C 1.012 176.807 175.900 -0.175 0.000 1.203 24 Y CA -1.361 56.647 58.100 -0.153 0.000 1.255 24 Y CB 0.834 39.243 38.460 -0.086 0.000 1.232 24 Y HN 0.145 nan 8.280 nan 0.000 0.501 25 Y N 1.821 122.160 120.300 0.066 0.000 2.465 25 Y HA 0.142 4.692 4.550 0.001 0.000 0.331 25 Y C 0.289 176.115 175.900 -0.124 0.000 1.102 25 Y CA 0.150 58.212 58.100 -0.063 0.000 1.358 25 Y CB 0.722 39.168 38.460 -0.024 0.000 1.213 25 Y HN 0.551 nan 8.280 nan 0.000 0.525 26 T N 4.906 119.388 114.554 -0.120 0.000 2.864 26 T HA 0.665 5.016 4.350 0.001 0.000 0.299 26 T C -1.186 173.408 174.700 -0.177 0.000 1.166 26 T CA -0.714 61.256 62.100 -0.218 0.000 1.007 26 T CB 2.243 70.814 68.868 -0.495 0.000 1.219 26 T HN 0.584 nan 8.240 nan 0.000 0.506 27 I N -0.956 119.682 120.570 0.112 0.000 3.244 27 I HA 0.562 4.733 4.170 0.001 0.000 0.314 27 I C 0.483 176.780 176.117 0.300 0.000 1.342 27 I CA 0.289 61.753 61.300 0.274 0.000 0.925 27 I CB 1.432 39.541 38.000 0.182 0.000 1.321 27 I HN 0.960 nan 8.210 nan 0.000 0.500 28 G N 2.569 111.509 108.800 0.232 0.000 2.550 28 G HA2 -0.273 3.687 3.960 0.001 0.000 0.277 28 G HA3 -0.273 3.687 3.960 0.001 0.000 0.277 28 G C -0.286 174.691 174.900 0.129 0.000 1.190 28 G CA 0.341 45.535 45.100 0.157 0.000 0.971 28 G HN 0.769 nan 8.290 nan 0.000 0.559 29 I N 2.419 123.026 120.570 0.061 0.000 2.417 29 I HA 0.489 4.660 4.170 0.001 0.000 0.283 29 I C 1.339 177.536 176.117 0.135 0.000 1.121 29 I CA 0.741 61.963 61.300 -0.129 0.000 1.211 29 I CB 0.364 37.900 38.000 -0.774 0.000 1.492 29 I HN 1.838 nan 8.210 nan 0.000 0.522 30 G N 2.947 111.904 108.800 0.262 0.000 2.198 30 G HA2 -0.345 3.616 3.960 0.001 0.000 0.260 30 G HA3 -0.345 3.616 3.960 0.001 0.000 0.260 30 G C 0.147 175.239 174.900 0.319 0.000 1.025 30 G CA 0.009 45.336 45.100 0.378 0.000 0.769 30 G HN 0.753 nan 8.290 nan 0.000 0.507 31 H N -0.328 118.862 119.070 0.201 0.000 3.004 31 H HA 0.518 5.075 4.556 0.001 0.000 0.267 31 H C 0.729 176.088 175.328 0.052 0.000 1.165 31 H CA -0.746 55.370 56.048 0.114 0.000 1.450 31 H CB 0.363 30.197 29.762 0.120 0.000 1.488 31 H HN 0.388 nan 8.280 nan 0.000 0.478 32 L N 5.592 126.507 121.223 -0.514 0.000 2.455 32 L HA 0.055 4.396 4.340 0.001 0.000 0.272 32 L C -0.252 176.437 176.870 -0.302 0.000 1.174 32 L CA 0.532 55.186 54.840 -0.310 0.000 0.869 32 L CB 0.276 42.197 42.059 -0.229 0.000 1.130 32 L HN 0.856 nan 8.230 nan 0.000 0.474 33 L N 2.898 124.088 121.223 -0.054 0.000 2.347 33 L HA 0.312 4.653 4.340 0.001 0.000 0.196 33 L C 0.644 177.518 176.870 0.006 0.000 1.072 33 L CA 0.512 55.371 54.840 0.032 0.000 0.817 33 L CB 0.119 42.227 42.059 0.081 0.000 1.029 33 L HN 0.750 nan 8.230 nan 0.000 0.478 34 T N -1.510 113.061 114.554 0.028 0.000 3.047 34 T HA 0.210 4.561 4.350 0.001 0.000 0.340 34 T C -0.173 174.491 174.700 -0.061 0.000 1.421 34 T CA -0.608 61.487 62.100 -0.008 0.000 1.090 34 T CB 1.676 70.580 68.868 0.059 0.000 1.292 34 T HN 0.005 nan 8.240 nan 0.000 0.480 35 K N 1.243 121.500 120.400 -0.239 0.000 2.305 35 K HA 0.185 4.505 4.320 0.001 0.000 0.199 35 K C 0.716 177.265 176.600 -0.085 0.000 1.047 35 K CA 0.214 56.245 56.287 -0.426 0.000 0.976 35 K CB 0.174 32.280 32.500 -0.656 0.000 0.765 35 K HN 0.399 nan 8.250 nan 0.000 0.474 36 S N 2.488 118.175 115.700 -0.023 0.000 2.576 36 S HA 0.097 4.568 4.470 0.001 0.000 0.276 36 S C -2.205 172.440 174.600 0.074 0.000 1.339 36 S CA -1.005 57.214 58.200 0.032 0.000 1.039 36 S CB 0.779 64.006 63.200 0.045 0.000 0.902 36 S HN 0.087 nan 8.310 nan 0.000 0.516 37 P HA 0.180 nan 4.420 nan 0.000 0.218 37 P C -0.865 176.537 177.300 0.169 0.000 1.793 37 P CA 0.028 63.142 63.100 0.023 0.000 0.941 37 P CB -0.289 31.410 31.700 -0.001 0.000 1.919 38 S N 1.283 117.170 115.700 0.312 0.000 2.733 38 S HA 0.274 4.745 4.470 0.001 0.000 0.294 38 S C 0.617 175.346 174.600 0.215 0.000 1.149 38 S CA -0.620 57.719 58.200 0.232 0.000 1.034 38 S CB 0.868 64.138 63.200 0.115 0.000 1.015 38 S HN 0.025 nan 8.310 nan 0.000 0.486 39 L N 6.033 127.315 121.223 0.099 0.000 2.093 39 L HA 0.076 4.417 4.340 0.001 0.000 0.208 39 L C 2.033 178.810 176.870 -0.156 0.000 1.085 39 L CA 2.547 57.255 54.840 -0.219 0.000 0.755 39 L CB -0.820 41.159 42.059 -0.134 0.000 0.904 39 L HN 0.909 nan 8.230 nan 0.000 0.435 40 N N -0.246 118.425 118.700 -0.049 0.000 2.120 40 N HA -0.181 4.560 4.740 0.001 0.000 0.188 40 N C 1.804 177.294 175.510 -0.034 0.000 1.024 40 N CA 1.700 54.728 53.050 -0.037 0.000 0.852 40 N CB -0.318 38.162 38.487 -0.012 0.000 1.003 40 N HN 0.357 nan 8.380 nan 0.000 0.424 41 A N 0.390 123.204 122.820 -0.010 0.000 1.898 41 A HA 0.153 4.474 4.320 0.001 0.000 0.216 41 A C 2.444 180.016 177.584 -0.020 0.000 1.181 41 A CA 1.612 53.648 52.037 -0.001 0.000 0.620 41 A CB -1.339 17.677 19.000 0.027 0.000 0.819 41 A HN 0.531 nan 8.150 nan 0.000 0.442 42 A N 0.090 122.873 122.820 -0.062 0.000 1.892 42 A HA -0.228 4.093 4.320 0.001 0.000 0.218 42 A C 2.126 179.653 177.584 -0.094 0.000 1.188 42 A CA 2.027 53.998 52.037 -0.111 0.000 0.631 42 A CB -0.502 18.261 19.000 -0.395 0.000 0.822 42 A HN 0.548 nan 8.150 nan 0.000 0.447 43 K N -0.490 119.841 120.400 -0.116 0.000 2.097 43 K HA -0.104 4.217 4.320 0.001 0.000 0.205 43 K C 2.491 179.069 176.600 -0.038 0.000 1.050 43 K CA 1.281 57.524 56.287 -0.073 0.000 0.938 43 K CB -0.235 32.221 32.500 -0.073 0.000 0.718 43 K HN 0.490 nan 8.250 nan 0.000 0.442 44 S N 1.241 116.922 115.700 -0.031 0.000 2.353 44 S HA -0.194 4.277 4.470 0.001 0.000 0.222 44 S C 1.833 176.430 174.600 -0.005 0.000 1.035 44 S CA 1.439 59.630 58.200 -0.015 0.000 1.025 44 S CB -0.150 63.043 63.200 -0.012 0.000 0.902 44 S HN 0.193 nan 8.310 nan 0.000 0.440 45 E N 0.999 121.200 120.200 0.002 0.000 2.077 45 E HA -0.098 4.253 4.350 0.001 0.000 0.193 45 E C 2.088 178.705 176.600 0.029 0.000 0.989 45 E CA 0.892 57.305 56.400 0.022 0.000 0.800 45 E CB -0.854 28.868 29.700 0.037 0.000 0.746 45 E HN 0.523 nan 8.360 nan 0.000 0.452 46 L N 2.008 123.241 121.223 0.017 0.000 1.994 46 L HA -0.168 4.173 4.340 0.001 0.000 0.208 46 L C 1.450 178.315 176.870 -0.008 0.000 1.071 46 L CA 2.010 56.856 54.840 0.010 0.000 0.745 46 L CB -0.668 41.390 42.059 -0.002 0.000 0.892 46 L HN -0.100 nan 8.230 nan 0.000 0.431 47 D N 0.013 120.408 120.400 -0.010 0.000 2.149 47 D HA -0.215 4.426 4.640 0.001 0.000 0.198 47 D C 2.093 178.388 176.300 -0.008 0.000 0.990 47 D CA 1.744 55.738 54.000 -0.011 0.000 0.839 47 D CB -0.184 40.609 40.800 -0.011 0.000 0.948 47 D HN 0.625 nan 8.370 nan 0.000 0.460 48 K N 0.929 121.328 120.400 -0.003 0.000 2.001 48 K HA 0.032 4.353 4.320 0.001 0.000 0.208 48 K C 2.227 178.826 176.600 -0.003 0.000 1.048 48 K CA 1.377 57.664 56.287 -0.000 0.000 0.932 48 K CB -0.370 32.133 32.500 0.005 0.000 0.715 48 K HN 0.012 nan 8.250 nan 0.000 0.437 49 A N 1.504 124.322 122.820 -0.003 0.000 1.972 49 A HA -0.084 4.237 4.320 0.001 0.000 0.219 49 A C 2.168 179.728 177.584 -0.040 0.000 1.169 49 A CA 1.232 53.255 52.037 -0.023 0.000 0.635 49 A CB -0.375 18.591 19.000 -0.056 0.000 0.810 49 A HN 0.299 nan 8.150 nan 0.000 0.446 50 I N -1.488 119.061 120.570 -0.035 0.000 2.585 50 I HA 0.096 4.267 4.170 0.001 0.000 0.254 50 I C 1.789 177.896 176.117 -0.016 0.000 1.129 50 I CA 1.398 62.680 61.300 -0.030 0.000 1.455 50 I CB -1.586 36.397 38.000 -0.028 0.000 1.111 50 I HN 0.534 nan 8.210 nan 0.000 0.433 51 G N 2.795 111.588 108.800 -0.012 0.000 2.204 51 G HA2 -0.252 3.709 3.960 0.001 0.000 0.244 51 G HA3 -0.252 3.709 3.960 0.001 0.000 0.244 51 G C 0.342 175.238 174.900 -0.007 0.000 1.062 51 G CA 0.518 45.614 45.100 -0.008 0.000 0.798 51 G HN 0.642 nan 8.290 nan 0.000 0.496 52 R N -1.233 119.263 120.500 -0.008 0.000 2.728 52 R HA 0.378 4.719 4.340 0.001 0.000 0.274 52 R C -1.217 175.079 176.300 -0.008 0.000 1.032 52 R CA -0.554 55.542 56.100 -0.007 0.000 0.866 52 R CB 0.201 30.498 30.300 -0.006 0.000 1.263 52 R HN 0.190 nan 8.270 nan 0.000 0.475 53 N N 1.464 120.160 118.700 -0.007 0.000 2.602 53 N HA -0.000 4.741 4.740 0.001 0.000 0.238 53 N C 0.423 175.928 175.510 -0.008 0.000 1.084 53 N CA 0.203 53.248 53.050 -0.008 0.000 0.952 53 N CB 1.089 39.572 38.487 -0.007 0.000 1.244 53 N HN 0.701 nan 8.380 nan 0.000 0.512 54 T N 1.076 115.624 114.554 -0.010 0.000 2.995 54 T HA -0.084 4.267 4.350 0.001 0.000 0.269 54 T C 0.909 175.604 174.700 -0.009 0.000 1.091 54 T CA 0.671 62.766 62.100 -0.008 0.000 1.128 54 T CB -0.319 68.544 68.868 -0.009 0.000 0.891 54 T HN 0.714 nan 8.240 nan 0.000 0.492 55 N N 0.384 119.076 118.700 -0.014 0.000 2.714 55 N HA -0.176 4.565 4.740 0.001 0.000 0.250 55 N C 0.881 176.379 175.510 -0.019 0.000 1.117 55 N CA 1.277 54.318 53.050 -0.016 0.000 0.719 55 N CB -1.441 37.040 38.487 -0.011 0.000 1.081 55 N HN 1.004 nan 8.380 nan 0.000 0.557 56 G N -2.970 105.816 108.800 -0.023 0.000 2.157 56 G HA2 -0.241 3.720 3.960 0.001 0.000 0.248 56 G HA3 -0.241 3.720 3.960 0.001 0.000 0.248 56 G C -0.131 174.770 174.900 0.003 0.000 0.979 56 G CA 0.242 45.328 45.100 -0.025 0.000 0.650 56 G HN 0.647 nan 8.290 nan 0.000 0.529 57 V N 1.802 121.719 119.914 0.006 0.000 2.531 57 V HA 0.774 4.895 4.120 0.001 0.000 0.301 57 V C 0.473 176.575 176.094 0.013 0.000 1.034 57 V CA -0.417 61.892 62.300 0.015 0.000 0.865 57 V CB 1.715 33.546 31.823 0.012 0.000 0.995 57 V HN 0.726 nan 8.190 nan 0.000 0.424 58 I N 1.245 121.827 120.570 0.020 0.000 3.170 58 I HA 0.913 5.083 4.170 0.001 0.000 0.312 58 I C 0.334 176.461 176.117 0.016 0.000 1.085 58 I CA -0.618 60.691 61.300 0.015 0.000 0.999 58 I CB 2.505 40.514 38.000 0.016 0.000 1.233 58 I HN 0.636 nan 8.210 nan 0.000 0.467 59 T N -1.213 113.349 114.554 0.013 0.000 2.881 59 T HA 0.295 4.646 4.350 0.001 0.000 0.278 59 T C 0.720 175.431 174.700 0.018 0.000 0.982 59 T CA -0.485 61.623 62.100 0.013 0.000 0.989 59 T CB 1.630 70.504 68.868 0.010 0.000 1.058 59 T HN 0.919 nan 8.240 nan 0.000 0.529 60 K N -0.086 120.324 120.400 0.016 0.000 2.211 60 K HA -0.124 4.197 4.320 0.001 0.000 0.203 60 K C 1.112 177.730 176.600 0.030 0.000 1.050 60 K CA 1.417 57.716 56.287 0.020 0.000 0.945 60 K CB -0.185 32.323 32.500 0.012 0.000 0.732 60 K HN 0.559 nan 8.250 nan 0.000 0.451 61 D N 0.717 121.131 120.400 0.024 0.000 2.234 61 D HA -0.084 4.557 4.640 0.001 0.000 0.205 61 D C 1.427 177.748 176.300 0.035 0.000 0.962 61 D CA 0.834 54.851 54.000 0.029 0.000 0.855 61 D CB 0.164 40.975 40.800 0.017 0.000 0.951 61 D HN 0.372 nan 8.370 nan 0.000 0.500 62 E N 0.615 120.831 120.200 0.027 0.000 2.107 62 E HA -0.053 4.298 4.350 0.001 0.000 0.191 62 E C 2.060 178.681 176.600 0.036 0.000 0.982 62 E CA 0.747 57.160 56.400 0.021 0.000 0.809 62 E CB 0.066 29.771 29.700 0.008 0.000 0.756 62 E HN 0.141 nan 8.360 nan 0.000 0.459 63 A N 1.208 124.057 122.820 0.047 0.000 1.972 63 A HA -0.229 4.092 4.320 0.001 0.000 0.219 63 A C 1.815 179.484 177.584 0.142 0.000 1.169 63 A CA 1.388 53.469 52.037 0.073 0.000 0.635 63 A CB -0.329 18.706 19.000 0.058 0.000 0.810 63 A HN 0.171 nan 8.150 nan 0.000 0.446 64 E N -0.573 119.712 120.200 0.141 0.000 2.208 64 E HA -0.136 4.215 4.350 0.001 0.000 0.193 64 E C 2.021 178.755 176.600 0.222 0.000 0.988 64 E CA 1.001 57.536 56.400 0.226 0.000 0.828 64 E CB -0.062 29.729 29.700 0.151 0.000 0.763 64 E HN 0.684 nan 8.360 nan 0.000 0.478 65 K N 1.286 121.765 120.400 0.132 0.000 2.057 65 K HA -0.117 4.204 4.320 0.001 0.000 0.206 65 K C 2.062 178.736 176.600 0.124 0.000 1.050 65 K CA 0.800 57.147 56.287 0.100 0.000 0.935 65 K CB 0.005 32.534 32.500 0.048 0.000 0.715 65 K HN 0.088 nan 8.250 nan 0.000 0.439 66 L N 0.267 121.556 121.223 0.109 0.000 2.083 66 L HA -0.137 4.204 4.340 0.001 0.000 0.209 66 L C 2.456 179.515 176.870 0.314 0.000 1.083 66 L CA 1.238 56.134 54.840 0.094 0.000 0.752 66 L CB -0.463 41.535 42.059 -0.102 0.000 0.899 66 L HN 0.223 nan 8.230 nan 0.000 0.433 67 F N 0.932 121.002 119.950 0.200 0.000 2.134 67 F HA -0.246 4.282 4.527 0.002 0.000 0.299 67 F C 2.489 178.492 175.800 0.338 0.000 1.097 67 F CA 1.034 59.218 58.000 0.306 0.000 1.264 67 F CB 0.019 39.181 39.000 0.270 0.000 1.001 67 F HN 0.166 nan 8.300 nan 0.000 0.479 68 N N 0.682 119.558 118.700 0.294 0.000 2.069 68 N HA -0.226 4.515 4.740 0.001 0.000 0.191 68 N C 1.677 177.280 175.510 0.154 0.000 1.031 68 N CA 1.691 54.865 53.050 0.207 0.000 0.852 68 N CB -0.633 37.938 38.487 0.140 0.000 1.018 68 N HN 0.509 nan 8.380 nan 0.000 0.423 69 Q N 0.299 120.190 119.800 0.152 0.000 2.084 69 Q HA -0.113 4.227 4.340 0.001 0.000 0.202 69 Q C 1.133 177.201 176.000 0.114 0.000 0.978 69 Q CA 1.155 57.026 55.803 0.113 0.000 0.844 69 Q CB -0.017 28.781 28.738 0.099 0.000 0.898 69 Q HN 0.338 nan 8.270 nan 0.000 0.426 70 D N -0.179 120.332 120.400 0.185 0.000 2.144 70 D HA -0.102 4.539 4.640 0.001 0.000 0.200 70 D C 1.972 178.390 176.300 0.198 0.000 0.978 70 D CA 0.799 54.888 54.000 0.148 0.000 0.833 70 D CB -0.071 40.877 40.800 0.247 0.000 0.961 70 D HN 0.038 nan 8.370 nan 0.000 0.470 71 V N 1.061 121.098 119.914 0.205 0.000 2.307 71 V HA -0.227 3.894 4.120 0.001 0.000 0.245 71 V C 2.150 178.236 176.094 -0.014 0.000 1.045 71 V CA 1.815 64.111 62.300 -0.006 0.000 1.024 71 V CB -0.482 30.937 31.823 -0.672 0.000 0.651 71 V HN 0.093 nan 8.190 nan 0.000 0.449 72 D N 0.380 120.785 120.400 0.008 0.000 2.133 72 D HA -0.201 4.440 4.640 0.001 0.000 0.195 72 D C 2.078 178.383 176.300 0.009 0.000 0.997 72 D CA 1.751 55.763 54.000 0.020 0.000 0.840 72 D CB -0.148 40.679 40.800 0.044 0.000 0.947 72 D HN 0.388 nan 8.370 nan 0.000 0.452 73 A N 0.308 123.136 122.820 0.014 0.000 1.902 73 A HA 0.064 4.385 4.320 0.001 0.000 0.217 73 A C 2.388 179.961 177.584 -0.017 0.000 1.181 73 A CA 2.234 54.266 52.037 -0.008 0.000 0.623 73 A CB -1.041 17.945 19.000 -0.023 0.000 0.818 73 A HN 0.325 nan 8.150 nan 0.000 0.443 74 A N -0.518 122.306 122.820 0.006 0.000 1.877 74 A HA -0.008 4.312 4.320 0.001 0.000 0.216 74 A C 2.240 179.820 177.584 -0.006 0.000 1.186 74 A CA 1.781 53.832 52.037 0.023 0.000 0.620 74 A CB -1.052 18.029 19.000 0.136 0.000 0.822 74 A HN 0.380 nan 8.150 nan 0.000 0.443 75 V N 0.191 120.095 119.914 -0.018 0.000 2.252 75 V HA -0.330 3.791 4.120 0.001 0.000 0.249 75 V C 2.697 178.736 176.094 -0.092 0.000 1.056 75 V CA 2.486 64.753 62.300 -0.055 0.000 1.022 75 V CB -0.824 30.974 31.823 -0.041 0.000 0.641 75 V HN 0.551 nan 8.190 nan 0.000 0.445 76 R N -0.175 120.288 120.500 -0.062 0.000 2.096 76 R HA -0.097 4.244 4.340 0.001 0.000 0.235 76 R C 2.421 178.680 176.300 -0.068 0.000 1.127 76 R CA 1.339 57.400 56.100 -0.066 0.000 0.968 76 R CB -0.601 29.675 30.300 -0.039 0.000 0.861 76 R HN 0.553 nan 8.270 nan 0.000 0.440 77 A N 0.813 123.602 122.820 -0.052 0.000 1.908 77 A HA -0.133 4.188 4.320 0.001 0.000 0.218 77 A C 2.363 179.915 177.584 -0.054 0.000 1.181 77 A CA 1.471 53.481 52.037 -0.044 0.000 0.627 77 A CB -0.565 nan 19.000 nan 0.000 0.818 77 A HN 0.115 nan 8.150 nan 0.000 0.445 78 V N 0.350 120.220 119.914 -0.073 0.000 2.295 78 V HA -0.235 3.886 4.120 0.001 0.000 0.246 78 V C 2.489 178.491 176.094 -0.153 0.000 1.049 78 V CA 1.855 64.101 62.300 -0.090 0.000 1.024 78 V CB -0.663 31.099 31.823 -0.102 0.000 0.648 78 V HN 0.568 nan 8.190 nan 0.000 0.447 79 L N 0.292 121.373 121.223 -0.236 0.000 2.275 79 L HA -0.107 4.234 4.340 0.001 0.000 0.215 79 L C 2.606 179.406 176.870 -0.116 0.000 1.119 79 L CA 1.787 56.479 54.840 -0.246 0.000 0.790 79 L CB -0.685 41.209 42.059 -0.275 0.000 0.919 79 L HN 0.488 nan 8.230 nan 0.000 0.443 80 R N -0.127 120.323 120.500 -0.084 0.000 2.223 80 R HA 0.020 4.361 4.340 0.001 0.000 0.198 80 R C 1.082 177.364 176.300 -0.031 0.000 0.984 80 R CA -0.020 56.051 56.100 -0.048 0.000 1.018 80 R CB -0.053 30.224 30.300 -0.039 0.000 0.945 80 R HN 0.159 nan 8.270 nan 0.000 0.479 81 N N 0.798 119.480 118.700 -0.030 0.000 2.497 81 N HA 0.004 4.745 4.740 0.001 0.000 0.268 81 N C 0.549 176.058 175.510 -0.002 0.000 1.171 81 N CA 0.596 53.639 53.050 -0.012 0.000 0.948 81 N CB 1.642 40.126 38.487 -0.005 0.000 1.069 81 N HN 0.340 nan 8.380 nan 0.000 0.460 82 A N 4.716 127.536 122.820 0.001 0.000 1.933 82 A HA -0.156 4.165 4.320 0.001 0.000 0.218 82 A C 1.911 179.502 177.584 0.011 0.000 1.175 82 A CA 1.487 53.527 52.037 0.005 0.000 0.628 82 A CB -0.076 18.925 19.000 0.001 0.000 0.814 82 A HN 0.775 nan 8.150 nan 0.000 0.444 83 K N -0.519 119.889 120.400 0.013 0.000 2.243 83 K HA 0.254 4.575 4.320 0.001 0.000 0.201 83 K C 1.601 178.220 176.600 0.031 0.000 1.051 83 K CA 0.584 56.881 56.287 0.017 0.000 0.970 83 K CB -0.106 32.404 32.500 0.016 0.000 0.755 83 K HN 0.451 nan 8.250 nan 0.000 0.465 84 L N 0.428 121.673 121.223 0.037 0.000 2.202 84 L HA 0.034 4.374 4.340 0.001 0.000 0.205 84 L C 2.348 179.269 176.870 0.086 0.000 1.083 84 L CA 0.665 55.541 54.840 0.059 0.000 0.790 84 L CB -0.249 41.837 42.059 0.045 0.000 0.942 84 L HN 0.062 nan 8.230 nan 0.000 0.452 85 K N 0.530 120.964 120.400 0.056 0.000 2.044 85 K HA -0.172 4.148 4.320 0.001 0.000 0.210 85 K C -0.487 176.198 176.600 0.142 0.000 1.049 85 K CA 1.699 58.034 56.287 0.081 0.000 0.927 85 K CB -0.853 31.662 32.500 0.026 0.000 0.713 85 K HN 0.222 nan 8.250 nan 0.000 0.443 86 P HA -0.099 nan 4.420 nan 0.000 0.218 86 P C 1.552 178.907 177.300 0.091 0.000 1.149 86 P CA 0.999 64.146 63.100 0.079 0.000 0.817 86 P CB -0.029 31.696 31.700 0.041 0.000 0.785 87 V N -0.664 119.310 119.914 0.101 0.000 2.307 87 V HA -0.253 3.868 4.120 0.001 0.000 0.245 87 V C 2.601 178.780 176.094 0.141 0.000 1.045 87 V CA 1.773 64.133 62.300 0.100 0.000 1.024 87 V CB -1.615 30.261 31.823 0.088 0.000 0.651 87 V HN -0.009 nan 8.190 nan 0.000 0.449 88 Y N 1.648 121.979 120.300 0.052 0.000 2.097 88 Y HA -0.302 4.249 4.550 0.001 0.000 0.282 88 Y C 2.399 178.333 175.900 0.057 0.000 1.152 88 Y CA 2.215 60.350 58.100 0.059 0.000 1.136 88 Y CB -0.445 38.042 38.460 0.045 0.000 0.975 88 Y HN 0.295 nan 8.280 nan 0.000 0.498 89 D N -0.341 120.153 120.400 0.156 0.000 2.158 89 D HA -0.209 4.432 4.640 0.001 0.000 0.197 89 D C 2.434 178.708 176.300 -0.044 0.000 0.995 89 D CA 1.893 55.924 54.000 0.050 0.000 0.846 89 D CB -0.525 40.353 40.800 0.129 0.000 0.941 89 D HN 0.540 nan 8.370 nan 0.000 0.456 90 S N -0.616 115.083 115.700 -0.003 0.000 2.461 90 S HA -0.005 4.466 4.470 0.001 0.000 0.228 90 S C 1.113 175.725 174.600 0.019 0.000 1.005 90 S CA -0.038 58.171 58.200 0.014 0.000 0.942 90 S CB -0.187 63.035 63.200 0.036 0.000 0.776 90 S HN 0.099 nan 8.310 nan 0.000 0.514 91 L N 2.891 124.099 121.223 -0.026 0.000 2.439 91 L HA 0.363 4.704 4.340 0.001 0.000 0.259 91 L C 0.527 177.346 176.870 -0.085 0.000 1.129 91 L CA -0.855 53.987 54.840 0.002 0.000 0.803 91 L CB 0.395 42.465 42.059 0.018 0.000 1.161 91 L HN 0.372 nan 8.230 nan 0.000 0.462 92 D N 0.790 121.162 120.400 -0.048 0.000 2.354 92 D HA 0.133 4.774 4.640 0.001 0.000 0.247 92 D C 0.686 176.917 176.300 -0.116 0.000 1.138 92 D CA -0.210 53.744 54.000 -0.076 0.000 0.958 92 D CB 1.678 42.435 40.800 -0.072 0.000 1.144 92 D HN 0.579 nan 8.370 nan 0.000 0.458 93 A N 1.371 124.135 122.820 -0.093 0.000 1.978 93 A HA -0.123 4.198 4.320 0.001 0.000 0.220 93 A C 2.251 179.775 177.584 -0.101 0.000 1.170 93 A CA 1.329 53.326 52.037 -0.067 0.000 0.636 93 A CB -0.748 18.250 19.000 -0.004 0.000 0.810 93 A HN 0.463 nan 8.150 nan 0.000 0.448 94 V N -0.174 119.619 119.914 -0.201 0.000 2.307 94 V HA -0.237 3.884 4.120 0.001 0.000 0.245 94 V C 2.585 178.398 176.094 -0.468 0.000 1.045 94 V CA 2.180 64.200 62.300 -0.467 0.000 1.024 94 V CB -0.759 30.680 31.823 -0.639 0.000 0.651 94 V HN 0.549 nan 8.190 nan 0.000 0.449 95 R N -0.268 120.055 120.500 -0.295 0.000 2.115 95 R HA -0.060 4.281 4.340 0.001 0.000 0.230 95 R C 2.478 178.776 176.300 -0.003 0.000 1.111 95 R CA 0.950 56.961 56.100 -0.147 0.000 0.976 95 R CB -0.332 29.962 30.300 -0.010 0.000 0.870 95 R HN 0.469 nan 8.270 nan 0.000 0.445 96 R N 0.581 121.059 120.500 -0.037 0.000 2.105 96 R HA -0.128 4.212 4.340 0.001 0.000 0.239 96 R C 2.331 178.671 176.300 0.068 0.000 1.135 96 R CA 1.526 57.655 56.100 0.047 0.000 0.967 96 R CB -0.395 29.893 30.300 -0.020 0.000 0.861 96 R HN 0.217 nan 8.270 nan 0.000 0.442 97 A N 1.159 123.958 122.820 -0.035 0.000 1.902 97 A HA -0.112 4.208 4.320 0.001 0.000 0.217 97 A C 2.375 179.895 177.584 -0.107 0.000 1.181 97 A CA 1.636 53.654 52.037 -0.032 0.000 0.623 97 A CB -0.603 18.422 19.000 0.042 0.000 0.818 97 A HN 0.405 nan 8.150 nan 0.000 0.443 98 A N -0.501 122.166 122.820 -0.255 0.000 1.902 98 A HA -0.056 4.265 4.320 0.001 0.000 0.217 98 A C 2.138 179.627 177.584 -0.158 0.000 1.181 98 A CA 1.782 53.566 52.037 -0.422 0.000 0.623 98 A CB -0.631 17.681 19.000 -1.146 0.000 0.818 98 A HN 0.648 nan 8.150 nan 0.000 0.443 99 L N -0.066 121.224 121.223 0.112 0.000 2.017 99 L HA -0.093 4.248 4.340 0.001 0.000 0.208 99 L C 2.236 179.163 176.870 0.095 0.000 1.073 99 L CA 1.788 56.768 54.840 0.233 0.000 0.745 99 L CB -0.474 41.761 42.059 0.293 0.000 0.894 99 L HN 0.428 nan 8.230 nan 0.000 0.432 100 I N -0.134 120.485 120.570 0.082 0.000 2.361 100 I HA -0.297 3.874 4.170 0.001 0.000 0.251 100 I C 2.353 178.499 176.117 0.048 0.000 1.133 100 I CA 1.232 62.566 61.300 0.057 0.000 1.413 100 I CB -0.571 37.455 38.000 0.043 0.000 1.073 100 I HN 0.459 nan 8.210 nan 0.000 0.424 101 N N 1.364 120.066 118.700 0.003 0.000 2.084 101 N HA -0.190 4.551 4.740 0.001 0.000 0.190 101 N C 1.939 177.488 175.510 0.064 0.000 1.030 101 N CA 1.747 54.801 53.050 0.007 0.000 0.849 101 N CB -0.107 38.352 38.487 -0.045 0.000 1.012 101 N HN 0.273 nan 8.380 nan 0.000 0.423 102 M N 0.007 119.591 119.600 -0.027 0.000 2.108 102 M HA -0.147 4.334 4.480 0.001 0.000 0.261 102 M C 2.222 178.478 176.300 -0.072 0.000 1.066 102 M CA 1.175 56.383 55.300 -0.153 0.000 1.107 102 M CB -0.288 32.114 32.600 -0.331 0.000 1.356 102 M HN -0.037 nan 8.290 nan 0.000 0.406 103 V N -0.030 119.882 119.914 -0.005 0.000 2.343 103 V HA -0.275 3.846 4.120 0.001 0.000 0.247 103 V C 2.120 178.255 176.094 0.068 0.000 1.051 103 V CA 1.886 64.198 62.300 0.021 0.000 1.036 103 V CB -0.774 31.066 31.823 0.027 0.000 0.654 103 V HN 0.357 nan 8.190 nan 0.000 0.451 104 F N 0.669 120.606 119.950 -0.021 0.000 2.075 104 F HA -0.242 4.286 4.527 0.001 0.000 0.297 104 F C 2.611 178.429 175.800 0.030 0.000 1.113 104 F CA 2.438 60.444 58.000 0.010 0.000 1.218 104 F CB -0.358 38.657 39.000 0.026 0.000 0.984 104 F HN 0.117 nan 8.300 nan 0.000 0.472 105 Q N -0.002 120.005 119.800 0.345 0.000 2.079 105 Q HA -0.197 4.144 4.340 0.001 0.000 0.200 105 Q C 1.868 177.937 176.000 0.116 0.000 0.974 105 Q CA 2.116 58.074 55.803 0.258 0.000 0.840 105 Q CB -0.117 28.761 28.738 0.233 0.000 0.898 105 Q HN 0.639 nan 8.270 nan 0.000 0.430 106 M N -2.636 116.989 119.600 0.041 0.000 2.347 106 M HA 0.400 4.881 4.480 0.001 0.000 0.324 106 M C 0.204 176.513 176.300 0.015 0.000 1.028 106 M CA 0.463 55.782 55.300 0.032 0.000 0.988 106 M CB 1.510 34.120 32.600 0.017 0.000 1.528 106 M HN 0.097 nan 8.290 nan 0.000 0.550 107 G N 1.872 110.666 108.800 -0.009 0.000 2.721 107 G HA2 -0.188 3.773 3.960 0.001 0.000 0.686 107 G HA3 -0.188 3.773 3.960 0.001 0.000 0.686 107 G C -0.116 174.784 174.900 0.001 0.000 1.236 107 G CA 0.036 45.126 45.100 -0.016 0.000 0.786 107 G HN 0.555 nan 8.290 nan 0.000 0.616 108 E N -0.121 120.076 120.200 -0.005 0.000 2.070 108 E HA -0.178 4.173 4.350 0.001 0.000 0.197 108 E C 2.606 179.219 176.600 0.022 0.000 1.004 108 E CA 2.129 58.532 56.400 0.005 0.000 0.805 108 E CB -0.092 29.604 29.700 -0.007 0.000 0.744 108 E HN 0.641 nan 8.360 nan 0.000 0.451 109 T N -0.420 114.145 114.554 0.018 0.000 2.746 109 T HA -0.115 4.236 4.350 0.001 0.000 0.267 109 T C 1.635 176.366 174.700 0.052 0.000 1.039 109 T CA 1.151 63.266 62.100 0.026 0.000 1.142 109 T CB -0.542 68.333 68.868 0.012 0.000 0.866 109 T HN 0.392 nan 8.240 nan 0.000 0.444 110 G N 1.172 110.009 108.800 0.062 0.000 2.433 110 G HA2 -0.184 3.777 3.960 0.001 0.000 0.216 110 G HA3 -0.184 3.777 3.960 0.001 0.000 0.216 110 G C 1.710 176.736 174.900 0.211 0.000 1.186 110 G CA 1.034 46.200 45.100 0.110 0.000 0.779 110 G HN 0.433 nan 8.290 nan 0.000 0.543 111 V N 1.789 121.792 119.914 0.147 0.000 2.332 111 V HA -0.152 3.969 4.120 0.001 0.000 0.248 111 V C 3.331 179.570 176.094 0.242 0.000 1.055 111 V CA 1.972 64.369 62.300 0.162 0.000 1.038 111 V CB -1.034 30.793 31.823 0.007 0.000 0.651 111 V HN 0.474 nan 8.190 nan 0.000 0.450 112 A N 0.659 123.561 122.820 0.137 0.000 2.076 112 A HA -0.085 4.236 4.320 0.001 0.000 0.220 112 A C 2.296 179.947 177.584 0.111 0.000 1.160 112 A CA 1.663 53.761 52.037 0.102 0.000 0.653 112 A CB -0.989 18.043 19.000 0.053 0.000 0.801 112 A HN 0.573 nan 8.150 nan 0.000 0.455 113 G N -1.634 107.249 108.800 0.138 0.000 2.534 113 G HA2 0.017 3.977 3.960 0.001 0.000 0.217 113 G HA3 0.017 3.977 3.960 0.001 0.000 0.217 113 G C 0.543 175.445 174.900 0.003 0.000 1.128 113 G CA 0.084 45.209 45.100 0.041 0.000 0.784 113 G HN 0.465 nan 8.290 nan 0.000 0.542 114 F N 2.301 122.264 119.950 0.021 0.000 2.733 114 F HA 0.185 4.712 4.527 0.001 0.000 0.344 114 F C 1.994 177.746 175.800 -0.079 0.000 1.179 114 F CA -0.394 57.610 58.000 0.007 0.000 1.316 114 F CB -0.212 38.856 39.000 0.113 0.000 1.577 114 F HN -0.063 nan 8.300 nan 0.000 0.591 115 T N -0.552 114.011 114.554 0.014 0.000 2.624 115 T HA -0.303 4.048 4.350 0.001 0.000 0.266 115 T C 1.913 176.520 174.700 -0.155 0.000 1.050 115 T CA 1.946 64.012 62.100 -0.057 0.000 1.163 115 T CB -0.111 68.717 68.868 -0.067 0.000 0.861 115 T HN 0.379 nan 8.240 nan 0.000 0.443 116 N N 0.375 118.943 118.700 -0.220 0.000 2.290 116 N HA 0.080 4.821 4.740 0.001 0.000 0.179 116 N C 2.242 177.365 175.510 -0.645 0.000 1.016 116 N CA 0.709 53.477 53.050 -0.469 0.000 0.871 116 N CB -0.429 37.839 38.487 -0.366 0.000 0.987 116 N HN 0.275 nan 8.380 nan 0.000 0.431 117 S N 1.618 117.102 115.700 -0.359 0.000 2.368 117 S HA -0.060 4.411 4.470 0.001 0.000 0.225 117 S C 2.085 176.476 174.600 -0.347 0.000 1.030 117 S CA 0.886 58.811 58.200 -0.458 0.000 0.999 117 S CB -0.259 62.350 63.200 -0.986 0.000 0.844 117 S HN 0.519 nan 8.310 nan 0.000 0.459 118 I N 0.219 120.675 120.570 -0.191 0.000 2.353 118 I HA -0.051 4.120 4.170 0.001 0.000 0.248 118 I C 2.396 178.444 176.117 -0.115 0.000 1.119 118 I CA 1.326 62.581 61.300 -0.075 0.000 1.417 118 I CB -0.362 37.651 38.000 0.021 0.000 1.078 118 I HN 0.091 nan 8.210 nan 0.000 0.421 119 R N 0.636 121.004 120.500 -0.219 0.000 2.081 119 R HA -0.187 4.154 4.340 0.001 0.000 0.235 119 R C 2.336 178.528 176.300 -0.180 0.000 1.131 119 R CA 2.068 58.027 56.100 -0.235 0.000 0.960 119 R CB -0.557 29.519 30.300 -0.374 0.000 0.856 119 R HN 0.503 nan 8.270 nan 0.000 0.436 120 Y N 0.471 120.689 120.300 -0.137 0.000 2.224 120 Y HA -0.212 4.339 4.550 0.001 0.000 0.289 120 Y C 2.332 178.103 175.900 -0.215 0.000 1.146 120 Y CA 0.540 58.535 58.100 -0.176 0.000 1.182 120 Y CB -0.027 38.332 38.460 -0.168 0.000 0.983 120 Y HN 0.088 nan 8.280 nan 0.000 0.524 121 L N -0.029 121.206 121.223 0.020 0.000 1.989 121 L HA -0.308 4.033 4.340 0.001 0.000 0.211 121 L C 2.618 179.487 176.870 -0.002 0.000 1.071 121 L CA 1.685 56.565 54.840 0.066 0.000 0.749 121 L CB -0.687 41.384 42.059 0.019 0.000 0.890 121 L HN 0.316 nan 8.230 nan 0.000 0.431 122 Q N -0.118 119.670 119.800 -0.019 0.000 2.234 122 Q HA -0.245 4.095 4.340 0.001 0.000 0.206 122 Q C 1.865 177.817 176.000 -0.079 0.000 0.980 122 Q CA 1.479 57.269 55.803 -0.021 0.000 0.869 122 Q CB 0.132 28.857 28.738 -0.021 0.000 0.912 122 Q HN 0.561 nan 8.270 nan 0.000 0.436 123 Q N -0.522 119.198 119.800 -0.132 0.000 2.319 123 Q HA 0.064 4.405 4.340 0.001 0.000 0.202 123 Q C -0.441 175.347 176.000 -0.353 0.000 0.896 123 Q CA 0.041 55.745 55.803 -0.166 0.000 0.942 123 Q CB 0.628 29.316 28.738 -0.083 0.000 1.083 123 Q HN 0.205 nan 8.270 nan 0.000 0.510 124 K N 0.526 120.533 120.400 -0.654 0.000 3.129 124 K HA -0.183 4.138 4.320 0.001 0.000 0.273 124 K C -0.572 175.160 176.600 -1.447 0.000 1.123 124 K CA 0.474 55.845 56.287 -1.526 0.000 0.800 124 K CB -1.102 30.905 32.500 -0.822 0.000 1.238 124 K HN 0.228 nan 8.250 nan 0.000 0.492 125 R N 0.366 120.368 120.500 -0.830 0.000 3.956 125 R HA 0.072 4.413 4.340 0.001 0.000 0.237 125 R C 0.682 176.786 176.300 -0.325 0.000 1.552 125 R CA -0.248 55.551 56.100 -0.502 0.000 1.529 125 R CB -0.224 29.886 30.300 -0.316 0.000 1.376 125 R HN 0.299 nan 8.270 nan 0.000 0.733 126 W N 0.518 121.819 121.300 0.001 0.000 2.321 126 W HA -0.220 4.441 4.660 0.001 0.000 0.306 126 W C 1.306 177.845 176.519 0.032 0.000 1.217 126 W CA 0.351 57.721 57.345 0.041 0.000 1.257 126 W CB -0.068 29.435 29.460 0.072 0.000 1.145 126 W HN 0.311 nan 8.180 nan 0.000 0.509 127 D N 0.180 120.676 120.400 0.161 0.000 2.149 127 D HA -0.127 4.514 4.640 0.001 0.000 0.201 127 D C 1.822 178.110 176.300 -0.019 0.000 0.972 127 D CA 1.324 55.373 54.000 0.081 0.000 0.835 127 D CB -0.477 40.347 40.800 0.042 0.000 0.966 127 D HN 0.361 nan 8.370 nan 0.000 0.476 128 E N 0.815 120.906 120.200 -0.182 0.000 2.106 128 E HA -0.075 4.276 4.350 0.001 0.000 0.192 128 E C 2.112 178.603 176.600 -0.182 0.000 0.984 128 E CA 0.846 57.004 56.400 -0.404 0.000 0.806 128 E CB 0.002 29.068 29.700 -1.057 0.000 0.750 128 E HN 0.163 nan 8.360 nan 0.000 0.458 129 A N 1.846 124.657 122.820 -0.015 0.000 1.858 129 A HA -0.150 4.171 4.320 0.001 0.000 0.216 129 A C 2.456 180.094 177.584 0.091 0.000 1.190 129 A CA 1.810 53.892 52.037 0.075 0.000 0.617 129 A CB -0.808 18.276 19.000 0.141 0.000 0.827 129 A HN 0.291 nan 8.150 nan 0.000 0.443 130 A N -0.662 122.314 122.820 0.260 0.000 1.883 130 A HA -0.074 4.247 4.320 0.001 0.000 0.217 130 A C 2.275 179.977 177.584 0.197 0.000 1.186 130 A CA 2.006 54.243 52.037 0.332 0.000 0.624 130 A CB -1.127 18.027 19.000 0.257 0.000 0.822 130 A HN 0.434 nan 8.150 nan 0.000 0.444 131 V N 0.901 120.867 119.914 0.086 0.000 2.295 131 V HA -0.297 3.824 4.120 0.001 0.000 0.246 131 V C 2.360 178.478 176.094 0.038 0.000 1.049 131 V CA 2.225 64.541 62.300 0.026 0.000 1.024 131 V CB -0.923 30.892 31.823 -0.014 0.000 0.648 131 V HN 0.609 nan 8.190 nan 0.000 0.447 132 N N -0.484 118.245 118.700 0.048 0.000 2.084 132 N HA -0.170 4.570 4.740 0.001 0.000 0.190 132 N C 1.821 177.426 175.510 0.159 0.000 1.030 132 N CA 1.603 54.687 53.050 0.056 0.000 0.849 132 N CB -0.241 38.268 38.487 0.036 0.000 1.012 132 N HN 0.384 nan 8.380 nan 0.000 0.423 133 F N 1.445 121.571 119.950 0.293 0.000 2.250 133 F HA -0.074 4.454 4.527 0.001 0.000 0.301 133 F C 2.395 178.369 175.800 0.290 0.000 1.077 133 F CA 0.586 58.853 58.000 0.446 0.000 1.348 133 F CB -0.629 38.678 39.000 0.513 0.000 1.040 133 F HN 0.035 nan 8.300 nan 0.000 0.509 134 A N -0.827 122.066 122.820 0.121 0.000 2.167 134 A HA -0.093 4.228 4.320 0.001 0.000 0.214 134 A C 1.995 179.387 177.584 -0.319 0.000 1.151 134 A CA 0.756 52.467 52.037 -0.543 0.000 0.735 134 A CB -0.551 18.012 19.000 -0.729 0.000 0.802 134 A HN 0.282 nan 8.150 nan 0.000 0.467 135 K N 0.772 121.174 120.400 0.003 0.000 2.487 135 K HA 0.042 4.363 4.320 0.001 0.000 0.192 135 K C 0.525 177.213 176.600 0.148 0.000 1.027 135 K CA 0.449 56.767 56.287 0.050 0.000 1.054 135 K CB 0.087 32.616 32.500 0.049 0.000 0.824 135 K HN 0.602 nan 8.250 nan 0.000 0.510 136 S N -0.873 115.003 115.700 0.294 0.000 2.687 136 S HA 0.257 4.728 4.470 0.001 0.000 0.283 136 S C 0.869 175.689 174.600 0.368 0.000 1.170 136 S CA -0.888 57.537 58.200 0.375 0.000 1.008 136 S CB 2.069 65.688 63.200 0.698 0.000 1.026 136 S HN 0.119 nan 8.310 nan 0.000 0.541 137 R N -0.088 120.592 120.500 0.301 0.000 2.096 137 R HA -0.057 4.284 4.340 0.001 0.000 0.235 137 R C 1.989 178.482 176.300 0.322 0.000 1.127 137 R CA 1.761 58.009 56.100 0.247 0.000 0.968 137 R CB -0.592 29.819 30.300 0.185 0.000 0.861 137 R HN 0.871 nan 8.270 nan 0.000 0.440 138 W N 0.306 121.766 121.300 0.266 0.000 2.304 138 W HA -0.325 4.336 4.660 0.001 0.000 0.315 138 W C 1.731 178.379 176.519 0.215 0.000 1.233 138 W CA 1.912 59.413 57.345 0.261 0.000 1.261 138 W CB -1.056 28.638 29.460 0.391 0.000 1.150 138 W HN 0.219 nan 8.180 nan 0.000 0.494 139 Y N 1.871 122.173 120.300 0.003 0.000 2.207 139 Y HA -0.311 4.240 4.550 0.002 0.000 0.287 139 Y C 2.281 178.087 175.900 -0.158 0.000 1.156 139 Y CA 2.654 60.600 58.100 -0.256 0.000 1.182 139 Y CB -0.745 37.704 38.460 -0.018 0.000 0.979 139 Y HN -0.034 nan 8.280 nan 0.000 0.521 140 N N -0.204 118.524 118.700 0.047 0.000 2.250 140 N HA -0.122 4.618 4.740 0.001 0.000 0.181 140 N C 1.780 177.249 175.510 -0.068 0.000 1.017 140 N CA 1.233 54.279 53.050 -0.007 0.000 0.866 140 N CB -0.400 38.142 38.487 0.091 0.000 0.985 140 N HN 0.457 nan 8.380 nan 0.000 0.429 141 Q N -0.073 119.715 119.800 -0.021 0.000 2.083 141 Q HA -0.001 4.340 4.340 0.001 0.000 0.198 141 Q C 0.251 176.207 176.000 -0.073 0.000 0.969 141 Q CA 1.211 57.004 55.803 -0.018 0.000 0.838 141 Q CB 0.239 29.008 28.738 0.051 0.000 0.900 141 Q HN 0.399 nan 8.270 nan 0.000 0.436 142 T N -3.272 111.194 114.554 -0.146 0.000 3.504 142 T HA 0.307 4.658 4.350 0.001 0.000 0.286 142 T C -2.393 172.083 174.700 -0.374 0.000 1.530 142 T CA -1.678 60.317 62.100 -0.176 0.000 1.652 142 T CB 0.995 69.837 68.868 -0.044 0.000 0.895 142 T HN -0.035 nan 8.240 nan 0.000 0.674 143 P HA -0.150 nan 4.420 nan 0.000 0.216 143 P C 1.221 178.225 177.300 -0.493 0.000 1.153 143 P CA 1.297 64.033 63.100 -0.606 0.000 0.858 143 P CB 0.203 31.639 31.700 -0.441 0.000 0.789 144 N N 0.033 118.550 118.700 -0.306 0.000 2.106 144 N HA -0.139 4.601 4.740 0.001 0.000 0.188 144 N C 2.026 177.400 175.510 -0.226 0.000 1.029 144 N CA 1.322 54.232 53.050 -0.234 0.000 0.848 144 N CB -0.844 37.544 38.487 -0.164 0.000 1.007 144 N HN 0.335 nan 8.380 nan 0.000 0.423 145 R N 0.909 121.297 120.500 -0.187 0.000 2.092 145 R HA 0.119 4.460 4.340 0.001 0.000 0.231 145 R C 1.957 178.164 176.300 -0.154 0.000 1.119 145 R CA 1.338 57.378 56.100 -0.100 0.000 0.970 145 R CB -0.374 29.948 30.300 0.038 0.000 0.864 145 R HN 0.081 nan 8.270 nan 0.000 0.440 146 A N 1.975 124.537 122.820 -0.431 0.000 1.902 146 A HA -0.144 4.177 4.320 0.001 0.000 0.217 146 A C 2.010 179.373 177.584 -0.367 0.000 1.181 146 A CA 1.649 53.203 52.037 -0.805 0.000 0.623 146 A CB -0.359 17.710 19.000 -1.551 0.000 0.818 146 A HN 0.415 nan 8.150 nan 0.000 0.443 147 K N -0.539 119.686 120.400 -0.292 0.000 2.057 147 K HA -0.132 4.189 4.320 0.001 0.000 0.207 147 K C 2.234 178.788 176.600 -0.078 0.000 1.049 147 K CA 1.428 57.656 56.287 -0.098 0.000 0.931 147 K CB -0.220 32.215 32.500 -0.108 0.000 0.714 147 K HN 0.442 nan 8.250 nan 0.000 0.440 148 R N 0.482 120.897 120.500 -0.142 0.000 2.092 148 R HA -0.084 4.257 4.340 0.001 0.000 0.231 148 R C 2.265 178.558 176.300 -0.011 0.000 1.119 148 R CA 1.039 57.038 56.100 -0.169 0.000 0.970 148 R CB -0.437 29.566 30.300 -0.496 0.000 0.864 148 R HN 0.084 nan 8.270 nan 0.000 0.440 149 I N 0.996 121.588 120.570 0.036 0.000 2.226 149 I HA -0.254 3.917 4.170 0.001 0.000 0.245 149 I C 2.217 178.268 176.117 -0.109 0.000 1.100 149 I CA 1.444 62.724 61.300 -0.034 0.000 1.374 149 I CB -0.156 37.908 38.000 0.107 0.000 1.057 149 I HN 0.099 nan 8.210 nan 0.000 0.413 150 I N -0.127 120.497 120.570 0.090 0.000 2.315 150 I HA -0.285 3.886 4.170 0.001 0.000 0.248 150 I C 2.581 178.789 176.117 0.152 0.000 1.117 150 I CA 1.778 63.224 61.300 0.242 0.000 1.404 150 I CB -0.631 37.543 38.000 0.290 0.000 1.071 150 I HN 0.395 nan 8.210 nan 0.000 0.419 151 T N -1.570 113.017 114.554 0.055 0.000 2.821 151 T HA -0.080 4.270 4.350 0.001 0.000 0.267 151 T C 1.838 176.517 174.700 -0.035 0.000 1.046 151 T CA 1.028 63.141 62.100 0.022 0.000 1.139 151 T CB -0.785 68.082 68.868 -0.002 0.000 0.871 151 T HN 0.119 nan 8.240 nan 0.000 0.454 152 V N 0.739 120.594 119.914 -0.098 0.000 2.261 152 V HA -0.065 4.056 4.120 0.001 0.000 0.246 152 V C 2.419 178.355 176.094 -0.265 0.000 1.047 152 V CA 1.871 64.028 62.300 -0.238 0.000 1.015 152 V CB -0.989 30.613 31.823 -0.368 0.000 0.642 152 V HN 0.492 nan 8.190 nan 0.000 0.446 153 F N -0.134 119.724 119.950 -0.153 0.000 2.171 153 F HA -0.157 4.371 4.527 0.001 0.000 0.300 153 F C 2.739 178.350 175.800 -0.314 0.000 1.090 153 F CA 1.219 59.090 58.000 -0.215 0.000 1.293 153 F CB -0.245 38.797 39.000 0.069 0.000 1.013 153 F HN 0.008 nan 8.300 nan 0.000 0.486 154 R N -0.272 120.269 120.500 0.070 0.000 2.073 154 R HA -0.104 4.236 4.340 0.001 0.000 0.229 154 R C 2.274 178.498 176.300 -0.126 0.000 1.120 154 R CA 1.957 58.090 56.100 0.055 0.000 0.967 154 R CB -0.816 29.556 30.300 0.119 0.000 0.862 154 R HN 0.355 nan 8.270 nan 0.000 0.436 155 T N -4.021 110.441 114.554 -0.152 0.000 3.039 155 T HA 0.151 4.501 4.350 0.001 0.000 0.250 155 T C 1.472 176.028 174.700 -0.240 0.000 1.052 155 T CA 0.764 62.773 62.100 -0.152 0.000 1.125 155 T CB 0.617 69.438 68.868 -0.079 0.000 0.908 155 T HN 0.368 nan 8.240 nan 0.000 0.473 156 G N 1.712 110.311 108.800 -0.336 0.000 2.148 156 G HA2 -0.223 3.738 3.960 0.001 0.000 0.254 156 G HA3 -0.223 3.738 3.960 0.001 0.000 0.254 156 G C 0.267 174.975 174.900 -0.319 0.000 0.981 156 G CA 0.833 45.711 45.100 -0.371 0.000 0.670 156 G HN 1.290 nan 8.290 nan 0.000 0.528 157 T N -4.001 110.400 114.554 -0.254 0.000 2.942 157 T HA 0.572 4.923 4.350 0.001 0.000 0.289 157 T C 0.570 175.177 174.700 -0.155 0.000 1.044 157 T CA -0.429 61.564 62.100 -0.178 0.000 1.023 157 T CB 1.524 70.370 68.868 -0.037 0.000 1.123 157 T HN 0.283 nan 8.240 nan 0.000 0.512 158 W N 0.263 121.566 121.300 0.005 0.000 3.353 158 W HA 0.206 4.867 4.660 0.001 0.000 0.304 158 W C 1.088 177.664 176.519 0.095 0.000 1.273 158 W CA -0.559 56.824 57.345 0.063 0.000 1.773 158 W CB 0.062 29.541 29.460 0.032 0.000 1.095 158 W HN 0.743 nan 8.180 nan 0.000 0.676 159 D N 0.956 121.498 120.400 0.236 0.000 2.172 159 D HA -0.265 4.376 4.640 0.001 0.000 0.196 159 D C 2.206 178.569 176.300 0.104 0.000 0.999 159 D CA 1.913 55.997 54.000 0.140 0.000 0.856 159 D CB -0.780 40.062 40.800 0.071 0.000 0.934 159 D HN 0.216 nan 8.370 nan 0.000 0.453 160 A N -0.184 122.688 122.820 0.087 0.000 2.024 160 A HA -0.192 4.129 4.320 0.001 0.000 0.220 160 A C 1.649 179.115 177.584 -0.196 0.000 1.164 160 A CA 1.054 53.052 52.037 -0.066 0.000 0.643 160 A CB -0.780 18.148 19.000 -0.119 0.000 0.806 160 A HN 0.320 nan 8.150 nan 0.000 0.451 161 Y N -1.102 119.254 120.300 0.092 0.000 2.462 161 Y HA 0.171 4.721 4.550 0.001 0.000 0.261 161 Y C 1.861 177.775 175.900 0.023 0.000 1.146 161 Y CA 0.657 58.798 58.100 0.070 0.000 1.283 161 Y CB 0.415 38.949 38.460 0.124 0.000 1.090 161 Y HN 0.194 nan 8.280 nan 0.000 0.526 162 K N -0.261 120.212 120.400 0.122 0.000 2.358 162 K HA 0.159 4.480 4.320 0.001 0.000 0.200 162 K C -0.138 176.476 176.600 0.022 0.000 1.030 162 K CA 0.121 56.446 56.287 0.064 0.000 1.097 162 K CB 0.442 32.987 32.500 0.075 0.000 0.862 162 K HN 0.067 nan 8.250 nan 0.000 0.534 163 N N 1.622 120.321 118.700 -0.001 0.000 2.813 163 N HA 0.228 4.968 4.740 0.001 0.000 0.282 163 N C -0.739 174.747 175.510 -0.040 0.000 1.748 163 N CA -0.029 53.010 53.050 -0.017 0.000 0.860 163 N CB 0.859 39.338 38.487 -0.014 0.000 1.204 163 N HN 0.013 nan 8.380 nan 0.000 0.490 164 L N 0.000 121.201 121.223 -0.037 0.000 2.949 164 L HA 0.000 4.341 4.340 0.001 0.000 0.249 164 L CA 0.000 54.810 54.840 -0.049 0.000 0.813 164 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502