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 2ntg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFXNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA 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 0.000 175.783 176.300 -0.862 0.000 1.140 1 M CA 0.000 54.785 55.300 -0.859 0.000 0.988 1 M CB 0.000 31.724 32.600 -1.460 0.000 1.302 2 N N 1.950 120.224 118.700 -0.710 0.000 3.039 2 N HA 0.480 5.217 4.740 -0.005 0.000 0.257 2 N C -0.126 175.227 175.510 -0.260 0.000 1.497 2 N CA -0.752 52.106 53.050 -0.319 0.000 0.861 2 N CB 0.264 38.708 38.487 -0.071 0.000 1.479 2 N HN 0.567 nan 8.380 nan 0.000 0.547 3 I N -0.281 120.255 120.570 -0.057 0.000 2.264 3 I HA 0.002 4.169 4.170 -0.005 0.000 0.248 3 I C 1.127 177.094 176.117 -0.250 0.000 1.111 3 I CA 1.393 62.604 61.300 -0.147 0.000 1.382 3 I CB -0.577 37.303 38.000 -0.200 0.000 1.060 3 I HN 0.601 nan 8.210 nan 0.000 0.418 4 F N 0.958 120.826 119.950 -0.136 0.000 2.113 4 F HA -0.150 4.375 4.527 -0.002 0.000 0.297 4 F C 2.504 178.340 175.800 0.061 0.000 1.103 4 F CA 1.786 59.749 58.000 -0.061 0.000 1.248 4 F CB -0.687 38.250 39.000 -0.105 0.000 0.999 4 F HN 0.110 nan 8.300 nan 0.000 0.475 5 E N -0.186 120.066 120.200 0.088 0.000 2.150 5 E HA -0.242 4.105 4.350 -0.005 0.000 0.193 5 E C 2.182 178.715 176.600 -0.111 0.000 0.985 5 E CA 1.160 57.544 56.400 -0.026 0.000 0.814 5 E CB -0.250 29.362 29.700 -0.146 0.000 0.752 5 E HN 0.440 nan 8.360 nan 0.000 0.466 6 M N 0.661 120.113 119.600 -0.246 0.000 2.077 6 M HA -0.164 4.313 4.480 -0.005 0.000 0.261 6 M C 2.110 178.319 176.300 -0.152 0.000 1.070 6 M CA 1.516 56.586 55.300 -0.383 0.000 1.125 6 M CB 0.014 32.327 32.600 -0.478 0.000 1.339 6 M HN 0.122 nan 8.290 nan 0.000 0.409 7 L N -0.109 121.052 121.223 -0.103 0.000 2.141 7 L HA -0.187 4.151 4.340 -0.005 0.000 0.209 7 L C 2.630 179.440 176.870 -0.101 0.000 1.094 7 L CA 0.934 55.707 54.840 -0.111 0.000 0.763 7 L CB -0.579 41.339 42.059 -0.236 0.000 0.908 7 L HN 0.345 nan 8.230 nan 0.000 0.437 8 R N 0.910 121.388 120.500 -0.036 0.000 2.096 8 R HA -0.151 4.186 4.340 -0.005 0.000 0.235 8 R C 1.987 178.250 176.300 -0.061 0.000 1.127 8 R CA 1.670 57.690 56.100 -0.133 0.000 0.968 8 R CB -0.563 29.720 30.300 -0.028 0.000 0.861 8 R HN 0.276 nan 8.270 nan 0.000 0.440 9 I N 0.429 121.004 120.570 0.008 0.000 2.202 9 I HA -0.242 3.925 4.170 -0.005 0.000 0.242 9 I C 1.425 177.586 176.117 0.073 0.000 1.091 9 I CA 1.624 62.962 61.300 0.064 0.000 1.368 9 I CB -0.289 37.817 38.000 0.175 0.000 1.058 9 I HN 0.188 nan 8.210 nan 0.000 0.410 10 D N 0.235 120.698 120.400 0.105 0.000 2.224 10 D HA -0.111 4.526 4.640 -0.005 0.000 0.205 10 D C 2.021 178.365 176.300 0.073 0.000 0.965 10 D CA 0.975 55.045 54.000 0.116 0.000 0.852 10 D CB -0.007 40.895 40.800 0.169 0.000 0.947 10 D HN 0.330 nan 8.370 nan 0.000 0.494 11 E N -0.087 120.126 120.200 0.023 0.000 2.389 11 E HA 0.231 4.578 4.350 -0.005 0.000 0.199 11 E C 1.309 177.917 176.600 0.013 0.000 0.978 11 E CA 0.384 56.814 56.400 0.051 0.000 0.912 11 E CB 0.919 30.640 29.700 0.036 0.000 0.907 11 E HN 0.172 nan 8.360 nan 0.000 0.494 12 G N 1.654 110.426 108.800 -0.045 0.000 2.741 12 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.222 12 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.222 12 G C -0.931 173.911 174.900 -0.096 0.000 1.364 12 G CA -0.125 44.930 45.100 -0.074 0.000 0.866 12 G HN 0.178 nan 8.290 nan 0.000 0.555 13 L N -0.063 121.101 121.223 -0.099 0.000 2.491 13 L HA 0.846 5.183 4.340 -0.005 0.000 0.267 13 L C -0.152 176.667 176.870 -0.085 0.000 0.971 13 L CA -0.585 54.210 54.840 -0.075 0.000 0.857 13 L CB 1.577 43.597 42.059 -0.064 0.000 1.226 13 L HN 0.795 nan 8.230 nan 0.000 0.408 14 R N 5.184 125.651 120.500 -0.055 0.000 2.575 14 R HA 0.514 4.851 4.340 -0.005 0.000 0.293 14 R C 0.032 176.378 176.300 0.078 0.000 0.983 14 R CA -0.711 55.350 56.100 -0.064 0.000 0.887 14 R CB 2.002 32.105 30.300 -0.328 0.000 1.184 14 R HN 0.694 nan 8.270 nan 0.000 0.445 15 L N 1.549 122.807 121.223 0.058 0.000 2.607 15 L HA 0.209 4.547 4.340 -0.005 0.000 0.228 15 L C -0.064 176.862 176.870 0.093 0.000 1.123 15 L CA 0.664 55.547 54.840 0.073 0.000 0.890 15 L CB 0.001 42.084 42.059 0.040 0.000 1.103 15 L HN 0.355 nan 8.230 nan 0.000 0.468 16 K N 0.194 120.669 120.400 0.124 0.000 2.259 16 K HA 0.483 4.801 4.320 -0.005 0.000 0.249 16 K C -0.363 176.365 176.600 0.214 0.000 0.942 16 K CA -0.656 55.707 56.287 0.126 0.000 0.816 16 K CB 2.606 35.162 32.500 0.094 0.000 1.155 16 K HN -0.118 nan 8.250 nan 0.000 0.428 17 I N 3.703 124.365 120.570 0.155 0.000 2.826 17 I HA -0.099 4.069 4.170 -0.005 0.000 0.295 17 I C -0.261 176.020 176.117 0.274 0.000 1.213 17 I CA 0.563 61.959 61.300 0.161 0.000 1.436 17 I CB -0.209 37.821 38.000 0.051 0.000 1.348 17 I HN 0.588 nan 8.210 nan 0.000 0.570 18 Y N 4.246 124.650 120.300 0.172 0.000 2.615 18 Y HA 0.627 5.174 4.550 -0.005 0.000 0.341 18 Y C -1.184 174.815 175.900 0.165 0.000 1.089 18 Y CA -1.603 56.589 58.100 0.154 0.000 1.049 18 Y CB 0.922 39.436 38.460 0.091 0.000 1.296 18 Y HN 0.272 nan 8.280 nan 0.000 0.470 19 K N 2.490 122.987 120.400 0.161 0.000 2.201 19 K HA 0.200 4.517 4.320 -0.005 0.000 0.278 19 K C -0.718 175.925 176.600 0.072 0.000 1.027 19 K CA -0.784 55.478 56.287 -0.041 0.000 0.909 19 K CB 0.891 33.318 32.500 -0.122 0.000 1.062 19 K HN 0.817 nan 8.250 nan 0.000 0.465 20 D N 0.738 121.111 120.400 -0.045 0.000 2.376 20 D HA -0.086 4.552 4.640 -0.005 0.000 0.268 20 D C 1.143 177.461 176.300 0.030 0.000 1.252 20 D CA -0.131 53.915 54.000 0.076 0.000 1.041 20 D CB -0.051 40.778 40.800 0.047 0.000 1.109 20 D HN 0.558 nan 8.370 nan 0.000 0.552 21 T N -3.324 111.259 114.554 0.047 0.000 2.962 21 T HA -0.103 4.245 4.350 -0.005 0.000 0.270 21 T C 1.046 175.700 174.700 -0.076 0.000 1.088 21 T CA 0.773 62.877 62.100 0.006 0.000 1.127 21 T CB -0.215 68.676 68.868 0.037 0.000 0.883 21 T HN 0.357 nan 8.240 nan 0.000 0.493 22 E N 0.912 121.021 120.200 -0.153 0.000 2.479 22 E HA 0.261 4.608 4.350 -0.005 0.000 0.193 22 E C 1.555 177.789 176.600 -0.611 0.000 1.049 22 E CA 0.488 56.670 56.400 -0.363 0.000 0.870 22 E CB 0.077 29.520 29.700 -0.428 0.000 0.944 22 E HN 0.740 nan 8.360 nan 0.000 0.492 23 G N 1.049 109.608 108.800 -0.402 0.000 2.141 23 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.242 23 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.242 23 G C -0.090 174.566 174.900 -0.406 0.000 0.982 23 G CA 0.025 44.898 45.100 -0.379 0.000 0.662 23 G HN 0.315 nan 8.290 nan 0.000 0.527 24 Y N -0.586 119.594 120.300 -0.201 0.000 2.361 24 Y HA 0.567 5.114 4.550 -0.005 0.000 0.332 24 Y C 0.909 176.654 175.900 -0.259 0.000 1.101 24 Y CA -1.482 56.477 58.100 -0.235 0.000 1.137 24 Y CB 0.916 39.302 38.460 -0.123 0.000 1.207 24 Y HN 0.162 nan 8.280 nan 0.000 0.463 25 Y N 1.920 122.266 120.300 0.076 0.000 2.620 25 Y HA 0.146 4.693 4.550 -0.005 0.000 0.330 25 Y C 0.506 176.325 175.900 -0.135 0.000 1.186 25 Y CA 0.425 58.493 58.100 -0.053 0.000 1.467 25 Y CB 0.515 38.964 38.460 -0.019 0.000 1.262 25 Y HN 0.531 nan 8.280 nan 0.000 0.550 26 T N 4.626 119.090 114.554 -0.151 0.000 2.864 26 T HA 0.663 5.010 4.350 -0.005 0.000 0.299 26 T C -1.282 173.206 174.700 -0.353 0.000 1.166 26 T CA -0.723 61.176 62.100 -0.335 0.000 1.007 26 T CB 2.055 70.555 68.868 -0.613 0.000 1.219 26 T HN 0.549 nan 8.240 nan 0.000 0.506 27 I N -0.427 120.111 120.570 -0.052 0.000 3.093 27 I HA 0.580 4.748 4.170 -0.005 0.000 0.308 27 I C 0.500 176.801 176.117 0.306 0.000 1.303 27 I CA 0.297 61.710 61.300 0.188 0.000 0.975 27 I CB 1.678 39.770 38.000 0.154 0.000 1.286 27 I HN 0.932 nan 8.210 nan 0.000 0.459 28 G N 4.204 113.181 108.800 0.295 0.000 2.531 28 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.274 28 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.274 28 G C -0.189 174.816 174.900 0.176 0.000 1.159 28 G CA 0.222 45.436 45.100 0.191 0.000 0.969 28 G HN 0.728 nan 8.290 nan 0.000 0.554 29 I N 2.685 123.311 120.570 0.093 0.000 2.325 29 I HA 0.467 4.634 4.170 -0.005 0.000 0.285 29 I C 1.420 177.642 176.117 0.174 0.000 1.128 29 I CA 0.713 61.967 61.300 -0.076 0.000 1.261 29 I CB 0.121 37.737 38.000 -0.640 0.000 1.529 29 I HN 1.840 nan 8.210 nan 0.000 0.557 30 G N 2.808 111.789 108.800 0.302 0.000 2.198 30 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.260 30 G HA3 -0.342 3.615 3.960 -0.005 0.000 0.260 30 G C 0.142 175.209 174.900 0.278 0.000 1.025 30 G CA 0.024 45.347 45.100 0.372 0.000 0.769 30 G HN 0.756 nan 8.290 nan 0.000 0.507 31 H N -0.280 118.882 119.070 0.154 0.000 2.846 31 H HA 0.514 5.068 4.556 -0.004 0.000 0.278 31 H C 0.702 176.022 175.328 -0.013 0.000 1.117 31 H CA -0.851 55.229 56.048 0.054 0.000 1.406 31 H CB 0.389 30.202 29.762 0.086 0.000 1.445 31 H HN 0.337 nan 8.280 nan 0.000 0.469 32 L N 5.776 126.736 121.223 -0.438 0.000 2.513 32 L HA 0.019 4.356 4.340 -0.005 0.000 0.272 32 L C -0.054 176.603 176.870 -0.356 0.000 1.187 32 L CA 0.566 55.217 54.840 -0.315 0.000 0.895 32 L CB 0.157 42.060 42.059 -0.259 0.000 1.147 32 L HN 0.872 nan 8.230 nan 0.000 0.483 33 L N 3.107 124.263 121.223 -0.112 0.000 2.200 33 L HA 0.227 4.564 4.340 -0.005 0.000 0.200 33 L C 0.857 177.701 176.870 -0.044 0.000 1.072 33 L CA 0.831 55.660 54.840 -0.018 0.000 0.787 33 L CB -0.089 42.009 42.059 0.065 0.000 0.957 33 L HN 0.807 nan 8.230 nan 0.000 0.459 34 T N -1.993 112.534 114.554 -0.044 0.000 2.827 34 T HA 0.188 4.535 4.350 -0.005 0.000 0.328 34 T C -0.573 174.032 174.700 -0.159 0.000 1.598 34 T CA -0.655 61.400 62.100 -0.075 0.000 1.043 34 T CB 1.413 70.280 68.868 -0.001 0.000 1.447 34 T HN -0.008 nan 8.240 nan 0.000 0.491 35 K N 1.015 121.233 120.400 -0.302 0.000 2.374 35 K HA 0.225 4.543 4.320 -0.005 0.000 0.196 35 K C 0.834 177.358 176.600 -0.127 0.000 1.023 35 K CA -0.127 55.819 56.287 -0.568 0.000 1.103 35 K CB 0.421 32.416 32.500 -0.841 0.000 0.848 35 K HN 0.443 nan 8.250 nan 0.000 0.528 36 S N 2.454 118.142 115.700 -0.020 0.000 2.560 36 S HA 0.056 4.523 4.470 -0.005 0.000 0.284 36 S C -1.602 173.096 174.600 0.164 0.000 1.327 36 S CA -1.248 56.991 58.200 0.065 0.000 1.055 36 S CB 0.623 63.859 63.200 0.061 0.000 0.868 36 S HN 0.054 nan 8.310 nan 0.000 0.506 37 P HA 0.090 nan 4.420 nan 0.000 0.245 37 P C -0.047 177.427 177.300 0.290 0.000 1.212 37 P CA 0.075 63.284 63.100 0.181 0.000 0.774 37 P CB -0.078 31.685 31.700 0.104 0.000 0.999 38 S N 0.476 116.311 115.700 0.225 0.000 2.452 38 S HA 0.208 4.675 4.470 -0.005 0.000 0.284 38 S C 1.003 175.632 174.600 0.048 0.000 1.171 38 S CA -0.742 57.546 58.200 0.147 0.000 1.064 38 S CB 0.418 63.654 63.200 0.061 0.000 0.967 38 S HN -0.114 nan 8.310 nan 0.000 0.484 39 L N 5.634 126.804 121.223 -0.089 0.000 2.131 39 L HA 0.012 4.349 4.340 -0.005 0.000 0.210 39 L C 1.839 178.540 176.870 -0.281 0.000 1.092 39 L CA 1.843 56.383 54.840 -0.501 0.000 0.759 39 L CB -0.842 40.994 42.059 -0.371 0.000 0.903 39 L HN 0.690 nan 8.230 nan 0.000 0.435 40 N N -0.087 118.537 118.700 -0.127 0.000 2.270 40 N HA -0.059 4.679 4.740 -0.005 0.000 0.181 40 N C 1.818 177.285 175.510 -0.072 0.000 1.016 40 N CA 1.320 54.318 53.050 -0.085 0.000 0.870 40 N CB -0.245 38.215 38.487 -0.044 0.000 0.979 40 N HN 0.518 nan 8.380 nan 0.000 0.431 41 A N 0.839 123.627 122.820 -0.052 0.000 1.930 41 A HA 0.057 4.374 4.320 -0.005 0.000 0.217 41 A C 2.333 179.893 177.584 -0.040 0.000 1.175 41 A CA 1.736 53.757 52.037 -0.027 0.000 0.627 41 A CB -0.717 18.286 19.000 0.004 0.000 0.815 41 A HN 0.290 nan 8.150 nan 0.000 0.443 42 A N -0.153 122.616 122.820 -0.085 0.000 1.902 42 A HA -0.164 4.154 4.320 -0.005 0.000 0.217 42 A C 2.104 179.636 177.584 -0.087 0.000 1.181 42 A CA 1.880 53.863 52.037 -0.090 0.000 0.623 42 A CB -0.411 18.443 19.000 -0.243 0.000 0.818 42 A HN 0.531 nan 8.150 nan 0.000 0.443 43 K N -0.527 119.801 120.400 -0.119 0.000 2.097 43 K HA -0.093 4.224 4.320 -0.005 0.000 0.205 43 K C 2.437 179.014 176.600 -0.039 0.000 1.050 43 K CA 1.281 57.523 56.287 -0.075 0.000 0.938 43 K CB -0.183 32.269 32.500 -0.079 0.000 0.718 43 K HN 0.448 nan 8.250 nan 0.000 0.442 44 S N 0.884 116.563 115.700 -0.035 0.000 2.368 44 S HA -0.151 4.316 4.470 -0.005 0.000 0.225 44 S C 1.749 176.345 174.600 -0.007 0.000 1.030 44 S CA 1.164 59.353 58.200 -0.018 0.000 0.999 44 S CB -0.094 63.096 63.200 -0.017 0.000 0.844 44 S HN 0.201 nan 8.310 nan 0.000 0.459 45 E N 0.851 121.050 120.200 -0.002 0.000 2.085 45 E HA -0.136 4.211 4.350 -0.005 0.000 0.194 45 E C 2.082 178.701 176.600 0.032 0.000 0.994 45 E CA 0.953 57.364 56.400 0.018 0.000 0.801 45 E CB -0.610 29.106 29.700 0.026 0.000 0.743 45 E HN 0.479 nan 8.360 nan 0.000 0.453 46 L N 1.883 123.120 121.223 0.023 0.000 2.046 46 L HA -0.165 4.172 4.340 -0.005 0.000 0.208 46 L C 1.535 178.407 176.870 0.004 0.000 1.077 46 L CA 1.900 56.753 54.840 0.022 0.000 0.747 46 L CB -0.444 41.624 42.059 0.014 0.000 0.896 46 L HN -0.097 nan 8.230 nan 0.000 0.432 47 D N -0.343 120.056 120.400 -0.002 0.000 2.117 47 D HA -0.223 4.414 4.640 -0.005 0.000 0.197 47 D C 2.101 178.400 176.300 -0.003 0.000 0.987 47 D CA 1.428 55.425 54.000 -0.005 0.000 0.829 47 D CB -0.130 40.666 40.800 -0.007 0.000 0.961 47 D HN 0.418 nan 8.370 nan 0.000 0.460 48 K N 0.778 121.179 120.400 0.001 0.000 2.057 48 K HA -0.105 4.212 4.320 -0.005 0.000 0.207 48 K C 1.955 178.556 176.600 0.002 0.000 1.049 48 K CA 1.386 57.675 56.287 0.003 0.000 0.931 48 K CB -0.031 32.474 32.500 0.007 0.000 0.714 48 K HN 0.033 nan 8.250 nan 0.000 0.440 49 A N 1.008 123.830 122.820 0.003 0.000 1.930 49 A HA -0.057 4.261 4.320 -0.005 0.000 0.217 49 A C 1.943 179.505 177.584 -0.036 0.000 1.175 49 A CA 1.061 53.089 52.037 -0.015 0.000 0.627 49 A CB -0.244 18.739 19.000 -0.029 0.000 0.815 49 A HN 0.315 nan 8.150 nan 0.000 0.443 50 I N -1.414 119.138 120.570 -0.029 0.000 3.030 50 I HA 0.102 4.269 4.170 -0.005 0.000 0.270 50 I C 1.765 177.874 176.117 -0.013 0.000 1.211 50 I CA 1.345 62.630 61.300 -0.025 0.000 1.479 50 I CB -1.291 36.697 38.000 -0.020 0.000 1.105 50 I HN 0.511 nan 8.210 nan 0.000 0.447 51 G N 2.840 111.635 108.800 -0.009 0.000 2.137 51 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.237 51 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.237 51 G C 0.330 175.228 174.900 -0.004 0.000 1.002 51 G CA 0.423 45.520 45.100 -0.006 0.000 0.702 51 G HN 0.598 nan 8.290 nan 0.000 0.515 52 R N -1.985 118.512 120.500 -0.005 0.000 2.716 52 R HA 0.576 4.913 4.340 -0.005 0.000 0.271 52 R C -1.112 175.185 176.300 -0.004 0.000 1.028 52 R CA -1.098 54.999 56.100 -0.004 0.000 0.883 52 R CB 0.343 30.641 30.300 -0.003 0.000 1.250 52 R HN 0.013 nan 8.270 nan 0.000 0.465 53 N N 1.132 119.829 118.700 -0.004 0.000 2.415 53 N HA 0.025 4.763 4.740 -0.005 0.000 0.250 53 N C 0.339 175.846 175.510 -0.004 0.000 1.127 53 N CA 0.330 53.377 53.050 -0.005 0.000 0.945 53 N CB 1.370 39.854 38.487 -0.005 0.000 1.196 53 N HN 0.727 nan 8.380 nan 0.000 0.499 54 T N 0.181 114.732 114.554 -0.005 0.000 3.040 54 T HA 0.016 4.363 4.350 -0.005 0.000 0.252 54 T C 0.801 175.499 174.700 -0.004 0.000 1.064 54 T CA -0.055 62.044 62.100 -0.002 0.000 1.110 54 T CB -0.123 68.745 68.868 -0.000 0.000 0.921 54 T HN 0.440 nan 8.240 nan 0.000 0.480 55 N N 1.624 120.318 118.700 -0.009 0.000 2.707 55 N HA -0.177 4.561 4.740 -0.005 0.000 0.253 55 N C 0.985 176.490 175.510 -0.009 0.000 0.998 55 N CA 1.344 54.386 53.050 -0.013 0.000 0.751 55 N CB -1.560 36.922 38.487 -0.009 0.000 0.920 55 N HN 1.117 nan 8.380 nan 0.000 0.539 56 G N -3.262 105.533 108.800 -0.008 0.000 2.175 56 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.244 56 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.244 56 G C -0.132 174.781 174.900 0.023 0.000 0.982 56 G CA 0.251 45.350 45.100 -0.002 0.000 0.641 56 G HN 0.702 nan 8.290 nan 0.000 0.527 57 V N 2.002 121.929 119.914 0.022 0.000 2.709 57 V HA 0.802 4.919 4.120 -0.005 0.000 0.308 57 V C 0.432 176.542 176.094 0.026 0.000 1.062 57 V CA -0.429 61.890 62.300 0.031 0.000 0.901 57 V CB 1.925 33.763 31.823 0.025 0.000 1.003 57 V HN 0.760 nan 8.190 nan 0.000 0.425 58 I N 0.644 121.234 120.570 0.033 0.000 3.108 58 I HA 0.871 5.038 4.170 -0.005 0.000 0.312 58 I C 0.245 176.377 176.117 0.026 0.000 1.095 58 I CA -0.647 60.669 61.300 0.026 0.000 1.000 58 I CB 2.538 40.555 38.000 0.028 0.000 1.229 58 I HN 0.662 nan 8.210 nan 0.000 0.454 59 T N -0.993 113.574 114.554 0.020 0.000 2.874 59 T HA 0.274 4.622 4.350 -0.005 0.000 0.281 59 T C 0.788 175.502 174.700 0.024 0.000 0.994 59 T CA -0.478 61.634 62.100 0.019 0.000 1.015 59 T CB 1.753 70.629 68.868 0.014 0.000 1.028 59 T HN 0.900 nan 8.240 nan 0.000 0.523 60 K N 0.196 120.609 120.400 0.022 0.000 2.063 60 K HA -0.181 4.136 4.320 -0.005 0.000 0.208 60 K C 1.438 178.058 176.600 0.034 0.000 1.048 60 K CA 1.894 58.196 56.287 0.026 0.000 0.928 60 K CB -0.305 32.206 32.500 0.017 0.000 0.713 60 K HN 0.614 nan 8.250 nan 0.000 0.442 61 D N 0.651 121.067 120.400 0.026 0.000 2.144 61 D HA -0.143 4.495 4.640 -0.005 0.000 0.199 61 D C 1.691 178.012 176.300 0.035 0.000 0.984 61 D CA 1.199 55.216 54.000 0.027 0.000 0.834 61 D CB -0.048 40.761 40.800 0.015 0.000 0.955 61 D HN 0.384 nan 8.370 nan 0.000 0.465 62 E N 0.517 120.734 120.200 0.028 0.000 2.072 62 E HA -0.086 4.261 4.350 -0.005 0.000 0.191 62 E C 2.122 178.745 176.600 0.038 0.000 0.985 62 E CA 0.917 57.331 56.400 0.024 0.000 0.801 62 E CB -0.044 29.663 29.700 0.012 0.000 0.750 62 E HN 0.186 nan 8.360 nan 0.000 0.452 63 A N 1.447 124.299 122.820 0.052 0.000 1.908 63 A HA -0.267 4.050 4.320 -0.005 0.000 0.218 63 A C 1.906 179.575 177.584 0.142 0.000 1.181 63 A CA 1.649 53.734 52.037 0.080 0.000 0.627 63 A CB -0.436 18.606 19.000 0.070 0.000 0.818 63 A HN 0.178 nan 8.150 nan 0.000 0.445 64 E N -0.739 119.546 120.200 0.141 0.000 2.208 64 E HA -0.154 4.193 4.350 -0.005 0.000 0.193 64 E C 2.040 178.764 176.600 0.208 0.000 0.988 64 E CA 1.095 57.630 56.400 0.226 0.000 0.828 64 E CB -0.072 29.716 29.700 0.148 0.000 0.763 64 E HN 0.681 nan 8.360 nan 0.000 0.478 65 K N 1.116 121.587 120.400 0.118 0.000 2.025 65 K HA -0.125 4.192 4.320 -0.005 0.000 0.207 65 K C 2.074 178.739 176.600 0.108 0.000 1.049 65 K CA 0.869 57.208 56.287 0.087 0.000 0.933 65 K CB -0.012 32.512 32.500 0.040 0.000 0.714 65 K HN 0.066 nan 8.250 nan 0.000 0.438 66 L N 0.232 121.506 121.223 0.085 0.000 2.079 66 L HA -0.174 4.163 4.340 -0.005 0.000 0.210 66 L C 2.395 179.427 176.870 0.270 0.000 1.081 66 L CA 1.320 56.190 54.840 0.049 0.000 0.752 66 L CB -0.456 41.503 42.059 -0.166 0.000 0.896 66 L HN 0.263 nan 8.230 nan 0.000 0.433 67 F N 0.868 120.925 119.950 0.178 0.000 2.146 67 F HA -0.230 4.293 4.527 -0.006 0.000 0.298 67 F C 2.484 178.486 175.800 0.336 0.000 1.096 67 F CA 1.094 59.274 58.000 0.299 0.000 1.275 67 F CB -0.005 39.158 39.000 0.272 0.000 1.008 67 F HN 0.148 nan 8.300 nan 0.000 0.480 68 N N 0.737 119.588 118.700 0.252 0.000 2.069 68 N HA -0.226 4.511 4.740 -0.005 0.000 0.191 68 N C 1.703 177.299 175.510 0.144 0.000 1.031 68 N CA 1.739 54.905 53.050 0.194 0.000 0.852 68 N CB -0.649 37.906 38.487 0.112 0.000 1.018 68 N HN 0.522 nan 8.380 nan 0.000 0.423 69 Q N 0.318 120.199 119.800 0.136 0.000 2.084 69 Q HA -0.120 4.217 4.340 -0.005 0.000 0.202 69 Q C 1.066 177.136 176.000 0.117 0.000 0.978 69 Q CA 1.162 57.027 55.803 0.104 0.000 0.844 69 Q CB -0.034 28.754 28.738 0.083 0.000 0.898 69 Q HN 0.354 nan 8.270 nan 0.000 0.426 70 D N -0.171 120.346 120.400 0.195 0.000 2.149 70 D HA -0.092 4.545 4.640 -0.005 0.000 0.201 70 D C 1.966 178.389 176.300 0.204 0.000 0.972 70 D CA 0.721 54.831 54.000 0.183 0.000 0.835 70 D CB -0.030 40.926 40.800 0.260 0.000 0.966 70 D HN 0.041 nan 8.370 nan 0.000 0.476 71 V N 1.146 121.154 119.914 0.156 0.000 2.307 71 V HA -0.210 3.908 4.120 -0.005 0.000 0.245 71 V C 2.171 178.247 176.094 -0.030 0.000 1.045 71 V CA 1.659 63.932 62.300 -0.045 0.000 1.024 71 V CB -0.402 31.062 31.823 -0.600 0.000 0.651 71 V HN 0.080 nan 8.190 nan 0.000 0.449 72 D N 0.502 120.907 120.400 0.008 0.000 2.116 72 D HA -0.185 4.452 4.640 -0.005 0.000 0.193 72 D C 2.146 178.445 176.300 -0.002 0.000 0.998 72 D CA 1.830 55.838 54.000 0.014 0.000 0.836 72 D CB -0.173 40.651 40.800 0.041 0.000 0.951 72 D HN 0.370 nan 8.370 nan 0.000 0.449 73 A N 0.401 123.227 122.820 0.011 0.000 1.933 73 A HA 0.019 4.336 4.320 -0.005 0.000 0.218 73 A C 2.364 179.931 177.584 -0.029 0.000 1.175 73 A CA 2.342 54.373 52.037 -0.009 0.000 0.628 73 A CB -0.872 18.124 19.000 -0.006 0.000 0.814 73 A HN 0.314 nan 8.150 nan 0.000 0.444 74 A N -0.580 122.234 122.820 -0.010 0.000 1.898 74 A HA 0.027 4.345 4.320 -0.005 0.000 0.216 74 A C 2.226 179.763 177.584 -0.078 0.000 1.181 74 A CA 1.714 53.739 52.037 -0.019 0.000 0.620 74 A CB -0.890 18.153 19.000 0.072 0.000 0.819 74 A HN 0.370 nan 8.150 nan 0.000 0.442 75 V N 0.270 120.127 119.914 -0.095 0.000 2.295 75 V HA -0.225 3.892 4.120 -0.005 0.000 0.246 75 V C 2.708 178.690 176.094 -0.187 0.000 1.049 75 V CA 2.012 64.200 62.300 -0.188 0.000 1.024 75 V CB -0.784 30.963 31.823 -0.127 0.000 0.648 75 V HN 0.443 nan 8.190 nan 0.000 0.447 76 R N 0.495 120.932 120.500 -0.105 0.000 2.115 76 R HA -0.047 4.291 4.340 -0.005 0.000 0.230 76 R C 2.399 178.646 176.300 -0.088 0.000 1.111 76 R CA 1.327 57.376 56.100 -0.085 0.000 0.976 76 R CB -1.287 28.985 30.300 -0.046 0.000 0.870 76 R HN 0.579 nan 8.270 nan 0.000 0.445 77 G N 1.004 109.754 108.800 -0.084 0.000 2.408 77 G HA2 -0.189 3.768 3.960 -0.005 0.000 0.217 77 G HA3 -0.189 3.768 3.960 -0.005 0.000 0.217 77 G C 1.627 176.472 174.900 -0.092 0.000 1.150 77 G CA 0.306 45.362 45.100 -0.074 0.000 0.776 77 G HN 0.206 nan 8.290 nan 0.000 0.542 78 I N 0.430 120.915 120.570 -0.141 0.000 2.163 78 I HA -0.154 4.013 4.170 -0.005 0.000 0.243 78 I C 2.581 178.604 176.117 -0.157 0.000 1.085 78 I CA 0.919 62.115 61.300 -0.174 0.000 1.347 78 I CB -0.152 37.650 38.000 -0.330 0.000 1.044 78 I HN 0.109 nan 8.210 nan 0.000 0.408 79 L N -0.060 121.051 121.223 -0.188 0.000 2.376 79 L HA -0.102 4.236 4.340 -0.005 0.000 0.219 79 L C 2.309 179.146 176.870 -0.056 0.000 1.133 79 L CA 0.874 55.645 54.840 -0.115 0.000 0.816 79 L CB -0.448 41.544 42.059 -0.112 0.000 0.933 79 L HN 0.177 nan 8.230 nan 0.000 0.449 80 R N -0.547 119.921 120.500 -0.055 0.000 2.297 80 R HA 0.048 4.385 4.340 -0.005 0.000 0.197 80 R C 0.688 176.973 176.300 -0.025 0.000 0.943 80 R CA -0.067 56.013 56.100 -0.033 0.000 1.038 80 R CB -0.036 30.244 30.300 -0.033 0.000 0.957 80 R HN 0.212 nan 8.270 nan 0.000 0.484 81 N N 0.579 119.261 118.700 -0.029 0.000 2.422 81 N HA 0.112 4.850 4.740 -0.005 0.000 0.266 81 N C 0.309 175.817 175.510 -0.004 0.000 1.007 81 N CA 0.030 53.070 53.050 -0.017 0.000 0.941 81 N CB 1.751 40.225 38.487 -0.021 0.000 1.115 81 N HN 0.020 nan 8.380 nan 0.000 0.492 82 A N 4.062 126.882 122.820 0.001 0.000 2.070 82 A HA -0.103 4.215 4.320 -0.005 0.000 0.220 82 A C 1.655 179.247 177.584 0.013 0.000 1.159 82 A CA 1.171 53.212 52.037 0.007 0.000 0.656 82 A CB 0.013 19.016 19.000 0.006 0.000 0.800 82 A HN 0.602 nan 8.150 nan 0.000 0.453 83 K N -0.281 120.127 120.400 0.013 0.000 2.166 83 K HA 0.243 4.561 4.320 -0.005 0.000 0.201 83 K C 1.635 178.251 176.600 0.027 0.000 1.052 83 K CA 0.747 57.045 56.287 0.019 0.000 0.969 83 K CB -0.577 31.936 32.500 0.021 0.000 0.761 83 K HN 0.506 nan 8.250 nan 0.000 0.459 84 L N 0.559 121.796 121.223 0.023 0.000 2.202 84 L HA 0.090 4.428 4.340 -0.005 0.000 0.205 84 L C 2.473 179.384 176.870 0.068 0.000 1.083 84 L CA 0.638 55.500 54.840 0.037 0.000 0.790 84 L CB -0.295 41.768 42.059 0.008 0.000 0.942 84 L HN 0.117 nan 8.230 nan 0.000 0.452 85 K N 0.849 121.276 120.400 0.046 0.000 2.020 85 K HA -0.176 4.141 4.320 -0.005 0.000 0.212 85 K C -0.547 176.124 176.600 0.119 0.000 1.050 85 K CA 1.789 58.122 56.287 0.075 0.000 0.929 85 K CB -0.818 31.706 32.500 0.039 0.000 0.714 85 K HN 0.150 nan 8.250 nan 0.000 0.443 86 P HA -0.126 nan 4.420 nan 0.000 0.218 86 P C 1.465 178.815 177.300 0.083 0.000 1.148 86 P CA 1.019 64.161 63.100 0.070 0.000 0.822 86 P CB -0.016 31.709 31.700 0.042 0.000 0.784 87 V N -1.066 118.904 119.914 0.094 0.000 2.270 87 V HA -0.252 3.866 4.120 -0.005 0.000 0.245 87 V C 2.491 178.672 176.094 0.145 0.000 1.043 87 V CA 1.651 64.010 62.300 0.099 0.000 1.014 87 V CB -1.547 30.325 31.823 0.082 0.000 0.645 87 V HN -0.017 nan 8.190 nan 0.000 0.447 88 Y N 1.551 121.882 120.300 0.051 0.000 2.114 88 Y HA -0.319 4.228 4.550 -0.005 0.000 0.282 88 Y C 2.446 178.378 175.900 0.054 0.000 1.165 88 Y CA 2.266 60.400 58.100 0.057 0.000 1.148 88 Y CB -0.277 38.206 38.460 0.039 0.000 0.972 88 Y HN 0.310 nan 8.280 nan 0.000 0.504 89 D N -0.775 119.717 120.400 0.153 0.000 2.178 89 D HA -0.170 4.467 4.640 -0.005 0.000 0.201 89 D C 2.373 178.675 176.300 0.003 0.000 0.980 89 D CA 1.586 55.623 54.000 0.061 0.000 0.842 89 D CB -0.487 40.371 40.800 0.098 0.000 0.948 89 D HN 0.487 nan 8.370 nan 0.000 0.472 90 S N -0.582 115.135 115.700 0.028 0.000 2.522 90 S HA -0.002 4.465 4.470 -0.005 0.000 0.227 90 S C 0.978 175.608 174.600 0.050 0.000 0.986 90 S CA -0.053 58.169 58.200 0.037 0.000 0.929 90 S CB -0.140 63.088 63.200 0.047 0.000 0.769 90 S HN 0.095 nan 8.310 nan 0.000 0.529 91 L N 2.855 124.081 121.223 0.005 0.000 2.399 91 L HA 0.389 4.726 4.340 -0.005 0.000 0.265 91 L C 0.482 177.310 176.870 -0.070 0.000 1.089 91 L CA -1.011 53.840 54.840 0.019 0.000 0.802 91 L CB 0.683 42.739 42.059 -0.005 0.000 1.180 91 L HN 0.374 nan 8.230 nan 0.000 0.454 92 D N 1.217 121.583 120.400 -0.056 0.000 2.363 92 D HA 0.023 4.660 4.640 -0.005 0.000 0.240 92 D C 0.775 176.980 176.300 -0.158 0.000 1.236 92 D CA -0.081 53.859 54.000 -0.100 0.000 0.927 92 D CB 1.423 42.160 40.800 -0.105 0.000 1.150 92 D HN 0.590 nan 8.370 nan 0.000 0.458 93 A N 1.068 123.810 122.820 -0.129 0.000 1.972 93 A HA -0.101 4.216 4.320 -0.005 0.000 0.219 93 A C 2.338 179.832 177.584 -0.151 0.000 1.169 93 A CA 1.343 53.313 52.037 -0.112 0.000 0.635 93 A CB -0.738 18.244 19.000 -0.030 0.000 0.810 93 A HN 0.455 nan 8.150 nan 0.000 0.446 94 V N -0.209 119.547 119.914 -0.263 0.000 2.323 94 V HA -0.216 3.901 4.120 -0.005 0.000 0.244 94 V C 2.564 178.337 176.094 -0.534 0.000 1.041 94 V CA 2.082 64.052 62.300 -0.550 0.000 1.025 94 V CB -0.772 30.577 31.823 -0.789 0.000 0.656 94 V HN 0.518 nan 8.190 nan 0.000 0.451 95 R N -0.320 119.941 120.500 -0.397 0.000 2.115 95 R HA -0.054 4.283 4.340 -0.005 0.000 0.230 95 R C 2.526 178.714 176.300 -0.187 0.000 1.111 95 R CA 0.966 56.878 56.100 -0.314 0.000 0.976 95 R CB -0.281 29.928 30.300 -0.151 0.000 0.870 95 R HN 0.466 nan 8.270 nan 0.000 0.445 96 R N 0.436 120.827 120.500 -0.181 0.000 2.081 96 R HA -0.105 4.232 4.340 -0.005 0.000 0.235 96 R C 2.346 178.644 176.300 -0.003 0.000 1.131 96 R CA 1.491 57.504 56.100 -0.146 0.000 0.960 96 R CB -0.374 29.690 30.300 -0.393 0.000 0.856 96 R HN 0.193 nan 8.270 nan 0.000 0.436 97 A N 1.195 123.971 122.820 -0.072 0.000 1.908 97 A HA -0.181 4.137 4.320 -0.005 0.000 0.218 97 A C 2.373 179.882 177.584 -0.125 0.000 1.181 97 A CA 1.834 53.854 52.037 -0.029 0.000 0.627 97 A CB -0.737 18.322 19.000 0.099 0.000 0.818 97 A HN 0.428 nan 8.150 nan 0.000 0.445 98 A N -0.763 121.849 122.820 -0.348 0.000 1.908 98 A HA -0.073 4.245 4.320 -0.005 0.000 0.218 98 A C 2.137 179.530 177.584 -0.319 0.000 1.181 98 A CA 1.809 53.506 52.037 -0.566 0.000 0.627 98 A CB -0.568 17.562 19.000 -1.451 0.000 0.818 98 A HN 0.631 nan 8.150 nan 0.000 0.445 99 L N -0.165 121.027 121.223 -0.053 0.000 2.093 99 L HA -0.044 4.293 4.340 -0.005 0.000 0.208 99 L C 2.221 179.153 176.870 0.105 0.000 1.085 99 L CA 1.522 56.497 54.840 0.225 0.000 0.755 99 L CB -0.389 41.885 42.059 0.357 0.000 0.904 99 L HN 0.440 nan 8.230 nan 0.000 0.435 100 I N -0.365 120.263 120.570 0.096 0.000 2.226 100 I HA -0.316 3.851 4.170 -0.005 0.000 0.245 100 I C 2.382 178.531 176.117 0.053 0.000 1.100 100 I CA 1.379 62.713 61.300 0.058 0.000 1.374 100 I CB -0.627 37.395 38.000 0.037 0.000 1.057 100 I HN 0.431 nan 8.210 nan 0.000 0.413 101 N N 1.407 120.116 118.700 0.016 0.000 2.069 101 N HA -0.204 4.533 4.740 -0.005 0.000 0.191 101 N C 1.960 177.527 175.510 0.094 0.000 1.031 101 N CA 1.850 54.926 53.050 0.042 0.000 0.852 101 N CB -0.117 38.386 38.487 0.027 0.000 1.018 101 N HN 0.288 nan 8.380 nan 0.000 0.423 102 M N -0.040 119.561 119.600 0.002 0.000 2.117 102 M HA -0.124 4.354 4.480 -0.005 0.000 0.262 102 M C 2.212 178.447 176.300 -0.109 0.000 1.065 102 M CA 1.034 56.238 55.300 -0.161 0.000 1.114 102 M CB -0.141 32.236 32.600 -0.372 0.000 1.361 102 M HN -0.043 nan 8.290 nan 0.000 0.408 103 V N -0.220 119.673 119.914 -0.035 0.000 2.427 103 V HA -0.252 3.866 4.120 -0.005 0.000 0.248 103 V C 2.098 178.219 176.094 0.046 0.000 1.051 103 V CA 1.656 63.944 62.300 -0.021 0.000 1.048 103 V CB -0.760 31.052 31.823 -0.018 0.000 0.666 103 V HN 0.351 nan 8.190 nan 0.000 0.456 104 F N 0.774 120.705 119.950 -0.032 0.000 2.126 104 F HA -0.265 4.259 4.527 -0.005 0.000 0.299 104 F C 2.563 178.379 175.800 0.027 0.000 1.096 104 F CA 2.450 60.455 58.000 0.009 0.000 1.255 104 F CB -0.164 38.859 39.000 0.039 0.000 0.997 104 F HN 0.146 nan 8.300 nan 0.000 0.479 105 Q N -0.100 119.871 119.800 0.284 0.000 2.096 105 Q HA -0.152 4.185 4.340 -0.005 0.000 0.197 105 Q C 1.920 177.975 176.000 0.092 0.000 0.964 105 Q CA 1.771 57.708 55.803 0.224 0.000 0.838 105 Q CB -0.031 28.869 28.738 0.270 0.000 0.906 105 Q HN 0.636 nan 8.270 nan 0.000 0.444 106 M N -2.672 116.938 119.600 0.016 0.000 2.300 106 M HA 0.416 4.894 4.480 -0.005 0.000 0.313 106 M C 0.314 176.603 176.300 -0.019 0.000 0.988 106 M CA 0.458 55.761 55.300 0.005 0.000 1.012 106 M CB 1.632 34.212 32.600 -0.033 0.000 1.586 106 M HN 0.083 nan 8.290 nan 0.000 0.562 107 G N 1.951 110.725 108.800 -0.045 0.000 2.712 107 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.686 107 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.686 107 G C -0.104 174.769 174.900 -0.044 0.000 1.321 107 G CA 0.073 45.142 45.100 -0.052 0.000 0.813 107 G HN 0.590 nan 8.290 nan 0.000 0.599 108 E N -0.485 119.690 120.200 -0.043 0.000 2.031 108 E HA -0.154 4.193 4.350 -0.005 0.000 0.193 108 E C 2.473 179.063 176.600 -0.018 0.000 0.994 108 E CA 2.126 58.504 56.400 -0.037 0.000 0.800 108 E CB -0.280 29.396 29.700 -0.039 0.000 0.752 108 E HN 0.610 nan 8.360 nan 0.000 0.447 109 T N 0.096 114.644 114.554 -0.010 0.000 2.684 109 T HA -0.138 4.209 4.350 -0.005 0.000 0.267 109 T C 1.696 176.418 174.700 0.036 0.000 1.036 109 T CA 1.334 63.439 62.100 0.009 0.000 1.148 109 T CB -0.741 68.130 68.868 0.005 0.000 0.863 109 T HN 0.457 nan 8.240 nan 0.000 0.436 110 G N 0.955 109.777 108.800 0.037 0.000 2.446 110 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.217 110 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.217 110 G C 1.679 176.666 174.900 0.145 0.000 1.168 110 G CA 1.120 46.274 45.100 0.090 0.000 0.771 110 G HN 0.464 nan 8.290 nan 0.000 0.551 111 V N 1.327 121.250 119.914 0.016 0.000 2.453 111 V HA 0.014 4.131 4.120 -0.005 0.000 0.247 111 V C 3.231 179.362 176.094 0.062 0.000 1.048 111 V CA 1.631 63.883 62.300 -0.079 0.000 1.049 111 V CB -0.623 31.078 31.823 -0.204 0.000 0.672 111 V HN 0.462 nan 8.190 nan 0.000 0.457 112 A N 0.753 123.605 122.820 0.053 0.000 2.125 112 A HA -0.028 4.290 4.320 -0.005 0.000 0.219 112 A C 2.254 179.896 177.584 0.098 0.000 1.156 112 A CA 1.532 53.604 52.037 0.057 0.000 0.671 112 A CB -0.822 18.195 19.000 0.028 0.000 0.794 112 A HN 0.543 nan 8.150 nan 0.000 0.459 113 G N -1.635 107.250 108.800 0.142 0.000 2.650 113 G HA2 0.202 4.160 3.960 -0.005 0.000 0.214 113 G HA3 0.202 4.160 3.960 -0.005 0.000 0.214 113 G C 0.529 175.504 174.900 0.125 0.000 1.136 113 G CA -0.180 44.984 45.100 0.107 0.000 0.789 113 G HN 0.395 nan 8.290 nan 0.000 0.536 117 S N 1.918 117.660 115.700 0.070 0.000 2.368 117 S HA 0.108 4.575 4.470 -0.005 0.000 0.225 117 S C 2.073 176.666 174.600 -0.011 0.000 1.030 117 S CA 0.837 59.075 58.200 0.064 0.000 0.999 117 S CB -0.112 63.202 63.200 0.189 0.000 0.844 117 S HN 0.202 nan 8.310 nan 0.000 0.459 118 L N 1.064 122.294 121.223 0.012 0.000 2.083 118 L HA -0.102 4.235 4.340 -0.005 0.000 0.209 118 L C 2.743 179.596 176.870 -0.029 0.000 1.083 118 L CA 1.277 56.103 54.840 -0.023 0.000 0.752 118 L CB -0.435 41.632 42.059 0.014 0.000 0.899 118 L HN 0.271 nan 8.230 nan 0.000 0.433 119 R N 0.409 120.897 120.500 -0.020 0.000 2.075 119 R HA -0.154 4.183 4.340 -0.005 0.000 0.232 119 R C 2.300 178.561 176.300 -0.066 0.000 1.126 119 R CA 1.448 57.526 56.100 -0.036 0.000 0.963 119 R CB -0.147 30.138 30.300 -0.026 0.000 0.858 119 R HN 0.280 nan 8.270 nan 0.000 0.435 120 M N 0.532 120.092 119.600 -0.067 0.000 2.229 120 M HA -0.141 4.336 4.480 -0.005 0.000 0.264 120 M C 2.183 178.390 176.300 -0.156 0.000 1.063 120 M CA 1.424 56.662 55.300 -0.104 0.000 1.114 120 M CB -0.123 32.437 32.600 -0.067 0.000 1.387 120 M HN 0.187 nan 8.290 nan 0.000 0.420 121 L N -0.419 120.739 121.223 -0.107 0.000 2.056 121 L HA -0.216 4.121 4.340 -0.005 0.000 0.207 121 L C 2.608 179.410 176.870 -0.114 0.000 1.078 121 L CA 1.335 56.136 54.840 -0.065 0.000 0.749 121 L CB -0.645 41.387 42.059 -0.045 0.000 0.901 121 L HN 0.370 nan 8.230 nan 0.000 0.433 122 Q N -0.061 119.689 119.800 -0.082 0.000 2.170 122 Q HA -0.242 4.096 4.340 -0.005 0.000 0.203 122 Q C 2.085 178.001 176.000 -0.140 0.000 0.976 122 Q CA 1.409 57.171 55.803 -0.067 0.000 0.858 122 Q CB 0.107 28.824 28.738 -0.036 0.000 0.907 122 Q HN 0.527 nan 8.270 nan 0.000 0.433 123 Q N -0.143 119.539 119.800 -0.195 0.000 2.472 123 Q HA -0.015 4.322 4.340 -0.005 0.000 0.208 123 Q C -0.345 175.410 176.000 -0.408 0.000 0.958 123 Q CA 0.361 56.024 55.803 -0.232 0.000 0.932 123 Q CB 0.382 29.008 28.738 -0.187 0.000 1.007 123 Q HN 0.191 nan 8.270 nan 0.000 0.508 124 K N 0.431 120.411 120.400 -0.700 0.000 3.117 124 K HA -0.197 4.120 4.320 -0.005 0.000 0.269 124 K C -0.782 175.034 176.600 -1.307 0.000 1.098 124 K CA 0.490 55.879 56.287 -1.497 0.000 0.785 124 K CB -1.278 30.667 32.500 -0.924 0.000 1.242 124 K HN 0.262 nan 8.250 nan 0.000 0.491 125 R N 0.224 120.263 120.500 -0.768 0.000 3.171 125 R HA 0.098 4.435 4.340 -0.005 0.000 0.241 125 R C 0.615 176.783 176.300 -0.220 0.000 1.421 125 R CA -0.280 55.578 56.100 -0.405 0.000 1.444 125 R CB -0.109 30.056 30.300 -0.224 0.000 1.247 125 R HN 0.302 nan 8.270 nan 0.000 0.636 126 W N 0.589 121.890 121.300 0.002 0.000 2.381 126 W HA -0.112 4.546 4.660 -0.004 0.000 0.301 126 W C 1.209 177.741 176.519 0.021 0.000 1.205 126 W CA 0.215 57.569 57.345 0.015 0.000 1.285 126 W CB 0.153 29.631 29.460 0.029 0.000 1.133 126 W HN 0.391 nan 8.180 nan 0.000 0.521 127 D N 0.289 120.827 120.400 0.229 0.000 2.144 127 D HA -0.145 4.492 4.640 -0.005 0.000 0.200 127 D C 1.767 178.120 176.300 0.089 0.000 0.978 127 D CA 1.341 55.426 54.000 0.141 0.000 0.833 127 D CB -0.409 40.449 40.800 0.098 0.000 0.961 127 D HN 0.251 nan 8.370 nan 0.000 0.470 128 E N 0.459 120.690 120.200 0.052 0.000 2.077 128 E HA -0.112 4.235 4.350 -0.005 0.000 0.193 128 E C 2.088 178.708 176.600 0.033 0.000 0.989 128 E CA 0.964 57.377 56.400 0.021 0.000 0.800 128 E CB -0.065 29.627 29.700 -0.013 0.000 0.746 128 E HN 0.204 nan 8.360 nan 0.000 0.452 129 A N 1.557 124.406 122.820 0.049 0.000 1.902 129 A HA -0.138 4.179 4.320 -0.005 0.000 0.217 129 A C 2.398 180.034 177.584 0.087 0.000 1.181 129 A CA 1.721 53.788 52.037 0.051 0.000 0.623 129 A CB -0.649 18.387 19.000 0.059 0.000 0.818 129 A HN 0.296 nan 8.150 nan 0.000 0.443 130 A N -0.639 122.257 122.820 0.127 0.000 1.902 130 A HA -0.001 4.316 4.320 -0.005 0.000 0.217 130 A C 2.230 179.860 177.584 0.076 0.000 1.181 130 A CA 1.758 53.879 52.037 0.139 0.000 0.623 130 A CB -0.942 18.148 19.000 0.151 0.000 0.818 130 A HN 0.387 nan 8.150 nan 0.000 0.443 131 V N 1.155 121.095 119.914 0.043 0.000 2.343 131 V HA -0.264 3.853 4.120 -0.005 0.000 0.247 131 V C 2.491 178.580 176.094 -0.008 0.000 1.051 131 V CA 2.177 64.474 62.300 -0.005 0.000 1.036 131 V CB -0.882 30.939 31.823 -0.002 0.000 0.654 131 V HN 0.753 nan 8.190 nan 0.000 0.451 132 N N 0.023 118.741 118.700 0.030 0.000 2.216 132 N HA -0.089 4.648 4.740 -0.005 0.000 0.183 132 N C 1.876 177.451 175.510 0.108 0.000 1.017 132 N CA 1.111 54.187 53.050 0.043 0.000 0.861 132 N CB -0.002 38.511 38.487 0.042 0.000 0.986 132 N HN 0.426 nan 8.380 nan 0.000 0.428 133 L N 0.827 122.158 121.223 0.179 0.000 2.131 133 L HA -0.088 4.249 4.340 -0.005 0.000 0.210 133 L C 2.438 179.522 176.870 0.356 0.000 1.092 133 L CA 1.053 56.123 54.840 0.383 0.000 0.759 133 L CB -0.308 42.003 42.059 0.421 0.000 0.903 133 L HN 0.164 nan 8.230 nan 0.000 0.435 134 A N -0.485 122.352 122.820 0.028 0.000 2.119 134 A HA -0.091 4.227 4.320 -0.005 0.000 0.217 134 A C 1.304 178.744 177.584 -0.241 0.000 1.153 134 A CA 0.646 52.431 52.037 -0.420 0.000 0.692 134 A CB -0.254 18.227 19.000 -0.865 0.000 0.799 134 A HN 0.259 nan 8.150 nan 0.000 0.458 135 K N 1.826 122.198 120.400 -0.048 0.000 2.502 135 K HA 0.233 4.551 4.320 -0.005 0.000 0.244 135 K C -0.613 176.015 176.600 0.046 0.000 1.249 135 K CA 0.227 56.506 56.287 -0.014 0.000 1.193 135 K CB -0.173 32.312 32.500 -0.025 0.000 1.674 135 K HN 0.491 nan 8.250 nan 0.000 0.302 136 S N -1.269 114.514 115.700 0.138 0.000 2.550 136 S HA 0.278 4.746 4.470 -0.005 0.000 0.270 136 S C 0.508 175.255 174.600 0.246 0.000 1.145 136 S CA -1.185 57.127 58.200 0.187 0.000 0.852 136 S CB 1.985 65.440 63.200 0.425 0.000 1.119 136 S HN 0.460 nan 8.310 nan 0.000 0.465 137 R N 0.016 120.637 120.500 0.202 0.000 2.091 137 R HA -0.147 4.191 4.340 -0.005 0.000 0.238 137 R C 1.859 178.336 176.300 0.296 0.000 1.136 137 R CA 2.254 58.476 56.100 0.203 0.000 0.959 137 R CB -0.486 29.910 30.300 0.160 0.000 0.856 137 R HN 0.798 nan 8.270 nan 0.000 0.437 138 W N 0.662 122.093 121.300 0.219 0.000 2.302 138 W HA -0.330 4.327 4.660 -0.005 0.000 0.320 138 W C 1.928 178.575 176.519 0.212 0.000 1.241 138 W CA 2.040 59.529 57.345 0.240 0.000 1.264 138 W CB -1.123 28.557 29.460 0.367 0.000 1.154 138 W HN 0.226 nan 8.180 nan 0.000 0.483 139 Y N 1.524 121.782 120.300 -0.071 0.000 2.145 139 Y HA -0.278 4.269 4.550 -0.004 0.000 0.286 139 Y C 2.281 178.073 175.900 -0.180 0.000 1.145 139 Y CA 2.816 60.703 58.100 -0.356 0.000 1.148 139 Y CB -1.039 37.328 38.460 -0.154 0.000 0.981 139 Y HN 0.031 nan 8.280 nan 0.000 0.507 140 N N -0.481 118.273 118.700 0.091 0.000 2.166 140 N HA -0.193 4.544 4.740 -0.005 0.000 0.186 140 N C 1.647 177.110 175.510 -0.079 0.000 1.019 140 N CA 1.583 54.644 53.050 0.017 0.000 0.856 140 N CB -0.107 38.438 38.487 0.097 0.000 0.993 140 N HN 0.388 nan 8.380 nan 0.000 0.426 141 Q N -0.617 119.159 119.800 -0.040 0.000 2.212 141 Q HA 0.053 4.390 4.340 -0.005 0.000 0.199 141 Q C 0.425 176.371 176.000 -0.091 0.000 0.950 141 Q CA 1.001 56.783 55.803 -0.035 0.000 0.863 141 Q CB 0.056 28.815 28.738 0.036 0.000 0.944 141 Q HN 0.446 nan 8.270 nan 0.000 0.465 142 T N -1.873 112.576 114.554 -0.175 0.000 3.410 142 T HA 0.295 4.642 4.350 -0.005 0.000 0.328 142 T C -2.311 172.142 174.700 -0.412 0.000 1.567 142 T CA -1.549 60.425 62.100 -0.211 0.000 1.626 142 T CB 1.437 70.248 68.868 -0.095 0.000 0.939 142 T HN -0.104 nan 8.240 nan 0.000 0.656 143 P HA -0.060 nan 4.420 nan 0.000 0.217 143 P C 1.145 178.139 177.300 -0.511 0.000 1.151 143 P CA 0.917 63.560 63.100 -0.762 0.000 0.828 143 P CB 0.195 31.492 31.700 -0.671 0.000 0.788 144 N N -0.381 118.138 118.700 -0.302 0.000 2.188 144 N HA -0.105 4.633 4.740 -0.005 0.000 0.184 144 N C 2.213 177.615 175.510 -0.180 0.000 1.018 144 N CA 0.363 53.290 53.050 -0.204 0.000 0.858 144 N CB -0.191 38.211 38.487 -0.141 0.000 0.989 144 N HN 0.045 nan 8.380 nan 0.000 0.426 145 R N 1.270 121.673 120.500 -0.161 0.000 2.075 145 R HA -0.037 4.300 4.340 -0.005 0.000 0.232 145 R C 2.128 178.377 176.300 -0.085 0.000 1.126 145 R CA 1.270 57.331 56.100 -0.066 0.000 0.963 145 R CB -0.198 30.116 30.300 0.024 0.000 0.858 145 R HN 0.133 nan 8.270 nan 0.000 0.435 146 A N 1.453 124.063 122.820 -0.349 0.000 1.902 146 A HA -0.177 4.140 4.320 -0.005 0.000 0.217 146 A C 2.041 179.516 177.584 -0.182 0.000 1.181 146 A CA 1.595 53.258 52.037 -0.624 0.000 0.623 146 A CB -0.341 17.829 19.000 -1.383 0.000 0.818 146 A HN 0.341 nan 8.150 nan 0.000 0.443 147 K N -0.624 119.692 120.400 -0.140 0.000 2.063 147 K HA -0.157 4.160 4.320 -0.005 0.000 0.208 147 K C 2.332 178.940 176.600 0.013 0.000 1.048 147 K CA 1.610 57.907 56.287 0.017 0.000 0.928 147 K CB -0.200 32.288 32.500 -0.020 0.000 0.713 147 K HN 0.410 nan 8.250 nan 0.000 0.442 148 R N 0.336 120.805 120.500 -0.052 0.000 2.081 148 R HA -0.101 4.236 4.340 -0.005 0.000 0.235 148 R C 2.324 178.687 176.300 0.106 0.000 1.131 148 R CA 1.303 57.342 56.100 -0.100 0.000 0.960 148 R CB -0.429 29.646 30.300 -0.375 0.000 0.856 148 R HN 0.023 nan 8.270 nan 0.000 0.436 149 V N 1.383 121.425 119.914 0.213 0.000 2.343 149 V HA -0.229 3.888 4.120 -0.005 0.000 0.247 149 V C 2.256 178.491 176.094 0.236 0.000 1.051 149 V CA 1.682 64.136 62.300 0.257 0.000 1.036 149 V CB -0.357 31.739 31.823 0.455 0.000 0.654 149 V HN 0.278 nan 8.190 nan 0.000 0.451 150 I N -0.140 120.633 120.570 0.338 0.000 2.252 150 I HA -0.218 3.950 4.170 -0.005 0.000 0.245 150 I C 2.515 178.772 176.117 0.233 0.000 1.102 150 I CA 1.687 63.217 61.300 0.383 0.000 1.385 150 I CB -0.594 37.595 38.000 0.316 0.000 1.064 150 I HN 0.296 nan 8.210 nan 0.000 0.414 151 T N 0.140 114.774 114.554 0.132 0.000 2.833 151 T HA -0.158 4.189 4.350 -0.005 0.000 0.269 151 T C 1.874 176.584 174.700 0.015 0.000 1.054 151 T CA 1.932 64.072 62.100 0.068 0.000 1.135 151 T CB -0.284 68.604 68.868 0.033 0.000 0.869 151 T HN 0.397 nan 8.240 nan 0.000 0.466 152 T N 1.419 115.968 114.554 -0.007 0.000 2.708 152 T HA 0.001 4.348 4.350 -0.005 0.000 0.266 152 T C 1.597 176.150 174.700 -0.245 0.000 1.037 152 T CA 1.042 63.036 62.100 -0.176 0.000 1.146 152 T CB -0.555 68.173 68.868 -0.234 0.000 0.865 152 T HN 0.404 nan 8.240 nan 0.000 0.435 153 F N 1.048 120.935 119.950 -0.105 0.000 2.171 153 F HA -0.015 4.510 4.527 -0.004 0.000 0.300 153 F C 2.769 178.437 175.800 -0.219 0.000 1.090 153 F CA 0.783 58.692 58.000 -0.153 0.000 1.293 153 F CB -0.112 38.910 39.000 0.036 0.000 1.013 153 F HN -0.025 nan 8.300 nan 0.000 0.486 154 R N 0.312 120.873 120.500 0.102 0.000 2.090 154 R HA -0.131 4.206 4.340 -0.005 0.000 0.228 154 R C 2.016 178.241 176.300 -0.126 0.000 1.110 154 R CA 1.935 58.079 56.100 0.073 0.000 0.973 154 R CB -0.316 30.051 30.300 0.111 0.000 0.869 154 R HN 0.341 nan 8.270 nan 0.000 0.440 155 T N -4.637 109.808 114.554 -0.181 0.000 2.990 155 T HA 0.213 4.561 4.350 -0.005 0.000 0.250 155 T C 1.255 175.759 174.700 -0.327 0.000 1.041 155 T CA 0.445 62.422 62.100 -0.205 0.000 1.010 155 T CB 0.728 69.528 68.868 -0.112 0.000 1.003 155 T HN 0.355 nan 8.240 nan 0.000 0.499 156 G N 1.957 110.496 108.800 -0.435 0.000 2.179 156 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.257 156 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.257 156 G C 0.241 174.901 174.900 -0.399 0.000 1.010 156 G CA 0.885 45.705 45.100 -0.467 0.000 0.736 156 G HN 1.264 nan 8.290 nan 0.000 0.513 157 T N -4.574 109.771 114.554 -0.348 0.000 2.926 157 T HA 0.581 4.928 4.350 -0.005 0.000 0.289 157 T C 0.399 174.917 174.700 -0.304 0.000 1.054 157 T CA -0.572 61.360 62.100 -0.280 0.000 1.015 157 T CB 1.365 70.176 68.868 -0.095 0.000 1.167 157 T HN 0.297 nan 8.240 nan 0.000 0.526 158 W N 0.321 121.623 121.300 0.003 0.000 3.391 158 W HA 0.255 4.914 4.660 -0.001 0.000 0.372 158 W C 0.762 177.344 176.519 0.104 0.000 1.171 158 W CA -0.606 56.779 57.345 0.066 0.000 1.862 158 W CB 0.058 29.536 29.460 0.029 0.000 1.048 158 W HN 0.738 nan 8.180 nan 0.000 0.726 159 D N 0.700 121.224 120.400 0.206 0.000 2.221 159 D HA -0.183 4.454 4.640 -0.005 0.000 0.204 159 D C 2.208 178.575 176.300 0.112 0.000 0.982 159 D CA 1.459 55.540 54.000 0.134 0.000 0.857 159 D CB -0.320 40.517 40.800 0.062 0.000 0.934 159 D HN 0.185 nan 8.370 nan 0.000 0.475 160 A N -0.812 122.073 122.820 0.108 0.000 2.167 160 A HA -0.086 4.231 4.320 -0.005 0.000 0.214 160 A C 1.156 178.601 177.584 -0.232 0.000 1.151 160 A CA 0.584 52.577 52.037 -0.072 0.000 0.735 160 A CB -0.431 18.479 19.000 -0.151 0.000 0.802 160 A HN 0.267 nan 8.150 nan 0.000 0.467 161 Y N -0.488 119.882 120.300 0.117 0.000 2.467 161 Y HA 0.232 4.779 4.550 -0.005 0.000 0.250 161 Y C 0.914 176.839 175.900 0.042 0.000 1.155 161 Y CA -0.104 58.046 58.100 0.083 0.000 1.249 161 Y CB 0.311 38.842 38.460 0.118 0.000 1.146 161 Y HN 0.152 nan 8.280 nan 0.000 0.524 162 K N 1.023 121.514 120.400 0.151 0.000 2.270 162 K HA 0.089 4.406 4.320 -0.005 0.000 0.276 162 K C 0.256 176.881 176.600 0.042 0.000 1.023 162 K CA 0.306 56.646 56.287 0.088 0.000 0.955 162 K CB 0.155 32.704 32.500 0.083 0.000 0.975 162 K HN 0.357 nan 8.250 nan 0.000 0.471 163 N N 0.468 119.185 118.700 0.028 0.000 2.909 163 N HA -0.205 4.532 4.740 -0.005 0.000 0.242 163 N C -1.055 174.459 175.510 0.008 0.000 0.975 163 N CA 0.564 53.621 53.050 0.011 0.000 0.921 163 N CB -0.437 38.053 38.487 0.005 0.000 1.112 163 N HN 0.252 nan 8.380 nan 0.000 0.581 164 L N 0.000 121.236 121.223 0.022 0.000 2.949 164 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 164 L CA 0.000 54.854 54.840 0.024 0.000 0.813 164 L CB 0.000 42.086 42.059 0.045 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502