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 1l43_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLEIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM 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 0.000 175.793 176.300 -0.846 0.000 1.140 1 M CA 0.000 54.769 55.300 -0.885 0.000 0.988 1 M CB 0.000 31.611 32.600 -1.647 0.000 1.302 2 N N 2.417 120.739 118.700 -0.630 0.000 2.902 2 N HA 0.506 5.245 4.740 -0.001 0.000 0.268 2 N C -0.059 175.307 175.510 -0.240 0.000 1.450 2 N CA -0.838 52.045 53.050 -0.278 0.000 0.819 2 N CB 0.367 38.815 38.487 -0.065 0.000 1.540 2 N HN 0.594 nan 8.380 nan 0.000 0.545 3 I N -0.286 120.225 120.570 -0.100 0.000 2.208 3 I HA -0.060 4.109 4.170 -0.001 0.000 0.245 3 I C 1.214 177.136 176.117 -0.326 0.000 1.097 3 I CA 1.431 62.599 61.300 -0.221 0.000 1.363 3 I CB -0.598 37.223 38.000 -0.298 0.000 1.051 3 I HN 0.604 nan 8.210 nan 0.000 0.413 4 F N 0.883 120.726 119.950 -0.178 0.000 2.102 4 F HA -0.166 4.360 4.527 -0.001 0.000 0.298 4 F C 2.481 178.294 175.800 0.022 0.000 1.105 4 F CA 1.763 59.678 58.000 -0.142 0.000 1.239 4 F CB -0.771 38.100 39.000 -0.214 0.000 0.991 4 F HN 0.124 nan 8.300 nan 0.000 0.474 5 E N -0.169 120.074 120.200 0.072 0.000 2.106 5 E HA -0.235 4.114 4.350 -0.001 0.000 0.192 5 E C 2.197 178.738 176.600 -0.099 0.000 0.984 5 E CA 1.166 57.553 56.400 -0.021 0.000 0.806 5 E CB -0.279 29.339 29.700 -0.137 0.000 0.750 5 E HN 0.421 nan 8.360 nan 0.000 0.458 6 M N 0.659 120.112 119.600 -0.244 0.000 2.067 6 M HA -0.185 4.295 4.480 -0.001 0.000 0.260 6 M C 2.114 178.330 176.300 -0.140 0.000 1.069 6 M CA 1.564 56.635 55.300 -0.382 0.000 1.117 6 M CB 0.003 32.348 32.600 -0.426 0.000 1.334 6 M HN 0.126 nan 8.290 nan 0.000 0.407 7 L N -0.484 120.687 121.223 -0.086 0.000 2.141 7 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 7 L C 2.563 179.418 176.870 -0.025 0.000 1.094 7 L CA 1.026 55.826 54.840 -0.068 0.000 0.763 7 L CB -0.590 41.342 42.059 -0.211 0.000 0.908 7 L HN 0.324 nan 8.230 nan 0.000 0.437 8 R N 0.805 121.337 120.500 0.055 0.000 2.120 8 R HA -0.139 4.200 4.340 -0.001 0.000 0.234 8 R C 2.032 178.332 176.300 0.001 0.000 1.123 8 R CA 1.505 57.589 56.100 -0.027 0.000 0.975 8 R CB -0.403 29.936 30.300 0.065 0.000 0.866 8 R HN 0.271 nan 8.270 nan 0.000 0.446 9 I N 0.431 121.032 120.570 0.052 0.000 2.202 9 I HA -0.232 3.937 4.170 -0.001 0.000 0.242 9 I C 1.478 177.657 176.117 0.102 0.000 1.091 9 I CA 1.501 62.860 61.300 0.097 0.000 1.368 9 I CB -0.276 37.846 38.000 0.205 0.000 1.058 9 I HN 0.188 nan 8.210 nan 0.000 0.410 10 D N 0.385 120.870 120.400 0.143 0.000 2.178 10 D HA -0.136 4.503 4.640 -0.001 0.000 0.202 10 D C 2.083 178.438 176.300 0.091 0.000 0.974 10 D CA 1.096 55.177 54.000 0.136 0.000 0.841 10 D CB -0.042 40.874 40.800 0.192 0.000 0.953 10 D HN 0.354 nan 8.370 nan 0.000 0.478 11 E N -0.197 120.038 120.200 0.058 0.000 2.340 11 E HA 0.245 4.595 4.350 -0.001 0.000 0.198 11 E C 1.304 177.916 176.600 0.019 0.000 0.961 11 E CA 0.518 56.963 56.400 0.074 0.000 0.905 11 E CB 0.866 30.616 29.700 0.084 0.000 0.884 11 E HN 0.189 nan 8.360 nan 0.000 0.491 12 G N 1.495 110.277 108.800 -0.030 0.000 2.757 12 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.638 12 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.638 12 G C -1.210 173.641 174.900 -0.083 0.000 1.344 12 G CA -0.245 44.817 45.100 -0.063 0.000 0.855 12 G HN 0.131 nan 8.290 nan 0.000 0.537 13 L N 0.252 121.423 121.223 -0.086 0.000 2.406 13 L HA 0.899 5.239 4.340 -0.001 0.000 0.272 13 L C -0.046 176.784 176.870 -0.066 0.000 0.980 13 L CA -0.831 53.971 54.840 -0.064 0.000 0.831 13 L CB 1.591 43.619 42.059 -0.051 0.000 1.253 13 L HN 0.812 nan 8.230 nan 0.000 0.406 14 R N 5.672 126.160 120.500 -0.020 0.000 2.574 14 R HA 0.491 4.830 4.340 -0.001 0.000 0.288 14 R C -0.232 176.123 176.300 0.092 0.000 1.004 14 R CA -0.721 55.371 56.100 -0.014 0.000 0.895 14 R CB 1.832 32.024 30.300 -0.179 0.000 1.191 14 R HN 0.700 nan 8.270 nan 0.000 0.444 15 L N 1.418 122.680 121.223 0.066 0.000 2.607 15 L HA 0.134 4.473 4.340 -0.001 0.000 0.228 15 L C 0.511 177.432 176.870 0.085 0.000 1.123 15 L CA 0.291 55.173 54.840 0.070 0.000 0.890 15 L CB -0.088 41.995 42.059 0.040 0.000 1.103 15 L HN 0.580 nan 8.230 nan 0.000 0.468 16 E N 0.738 121.009 120.200 0.118 0.000 2.288 16 E HA 0.349 4.698 4.350 -0.001 0.000 0.268 16 E C -0.391 176.329 176.600 0.200 0.000 0.885 16 E CA -0.907 55.565 56.400 0.120 0.000 0.767 16 E CB 2.255 32.008 29.700 0.089 0.000 1.220 16 E HN -0.036 nan 8.360 nan 0.000 0.427 17 I N 2.863 123.518 120.570 0.142 0.000 2.919 17 I HA -0.110 4.059 4.170 -0.001 0.000 0.303 17 I C -0.122 176.143 176.117 0.248 0.000 1.221 17 I CA 0.742 62.124 61.300 0.137 0.000 1.444 17 I CB -0.376 37.645 38.000 0.035 0.000 1.331 17 I HN 0.562 nan 8.210 nan 0.000 0.572 18 Y N 4.528 124.931 120.300 0.170 0.000 2.677 18 Y HA 0.632 5.181 4.550 -0.001 0.000 0.334 18 Y C -1.226 174.782 175.900 0.180 0.000 1.154 18 Y CA -1.545 56.648 58.100 0.155 0.000 1.070 18 Y CB 1.028 39.542 38.460 0.089 0.000 1.294 18 Y HN 0.253 nan 8.280 nan 0.000 0.475 19 K N 2.357 122.871 120.400 0.190 0.000 2.185 19 K HA 0.205 4.524 4.320 -0.001 0.000 0.269 19 K C -0.897 175.767 176.600 0.106 0.000 0.987 19 K CA -0.842 55.431 56.287 -0.023 0.000 0.865 19 K CB 1.226 33.674 32.500 -0.086 0.000 1.090 19 K HN 0.848 nan 8.250 nan 0.000 0.450 20 D N 0.850 121.229 120.400 -0.035 0.000 2.356 20 D HA -0.080 4.559 4.640 -0.001 0.000 0.258 20 D C 1.168 177.482 176.300 0.025 0.000 1.279 20 D CA -0.089 53.967 54.000 0.094 0.000 1.016 20 D CB 0.108 40.937 40.800 0.048 0.000 1.107 20 D HN 0.568 nan 8.370 nan 0.000 0.544 21 T N -2.887 111.688 114.554 0.034 0.000 2.881 21 T HA -0.144 4.205 4.350 -0.001 0.000 0.270 21 T C 1.123 175.761 174.700 -0.102 0.000 1.068 21 T CA 0.963 63.054 62.100 -0.014 0.000 1.131 21 T CB -0.248 68.628 68.868 0.013 0.000 0.871 21 T HN 0.410 nan 8.240 nan 0.000 0.479 22 E N 0.924 121.004 120.200 -0.201 0.000 2.479 22 E HA 0.241 4.590 4.350 -0.001 0.000 0.193 22 E C 1.590 177.811 176.600 -0.632 0.000 1.049 22 E CA 0.546 56.699 56.400 -0.412 0.000 0.870 22 E CB 0.108 29.443 29.700 -0.607 0.000 0.944 22 E HN 0.765 nan 8.360 nan 0.000 0.492 23 G N 1.090 109.622 108.800 -0.447 0.000 2.141 23 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.242 23 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.242 23 G C -0.037 174.610 174.900 -0.420 0.000 0.982 23 G CA 0.043 44.911 45.100 -0.387 0.000 0.662 23 G HN 0.296 nan 8.290 nan 0.000 0.527 24 Y N -0.832 119.342 120.300 -0.210 0.000 2.335 24 Y HA 0.568 5.117 4.550 -0.001 0.000 0.323 24 Y C 0.976 176.698 175.900 -0.297 0.000 1.224 24 Y CA -1.391 56.550 58.100 -0.264 0.000 1.241 24 Y CB 0.823 39.202 38.460 -0.135 0.000 1.235 24 Y HN 0.138 nan 8.280 nan 0.000 0.492 25 Y N 1.576 121.920 120.300 0.075 0.000 2.569 25 Y HA 0.138 4.687 4.550 -0.001 0.000 0.332 25 Y C 0.342 176.150 175.900 -0.152 0.000 1.120 25 Y CA 0.169 58.231 58.100 -0.063 0.000 1.416 25 Y CB 0.416 38.863 38.460 -0.022 0.000 1.210 25 Y HN 0.527 nan 8.280 nan 0.000 0.528 26 T N 4.879 119.320 114.554 -0.187 0.000 2.883 26 T HA 0.669 5.018 4.350 -0.001 0.000 0.296 26 T C -1.197 173.301 174.700 -0.337 0.000 1.117 26 T CA -0.729 61.156 62.100 -0.358 0.000 1.006 26 T CB 2.138 70.612 68.868 -0.656 0.000 1.191 26 T HN 0.504 nan 8.240 nan 0.000 0.508 27 I N -0.383 120.161 120.570 -0.044 0.000 3.102 27 I HA 0.561 4.730 4.170 -0.001 0.000 0.310 27 I C 0.714 176.992 176.117 0.267 0.000 1.246 27 I CA 0.189 61.588 61.300 0.165 0.000 0.979 27 I CB 1.672 39.751 38.000 0.131 0.000 1.267 27 I HN 0.886 nan 8.210 nan 0.000 0.451 28 G N 4.709 113.659 108.800 0.250 0.000 2.591 28 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.298 28 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.298 28 G C -0.003 174.986 174.900 0.147 0.000 1.195 28 G CA 0.500 45.698 45.100 0.163 0.000 0.989 28 G HN 0.701 nan 8.290 nan 0.000 0.551 29 I N 2.676 123.277 120.570 0.051 0.000 2.243 29 I HA 0.472 4.641 4.170 -0.001 0.000 0.289 29 I C 1.446 177.654 176.117 0.152 0.000 1.140 29 I CA 0.844 62.083 61.300 -0.102 0.000 1.289 29 I CB 0.203 37.771 38.000 -0.720 0.000 1.498 29 I HN 1.671 nan 8.210 nan 0.000 0.561 30 G N 2.808 111.773 108.800 0.275 0.000 2.225 30 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.267 30 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.267 30 G C 0.225 175.239 174.900 0.191 0.000 1.024 30 G CA 0.094 45.389 45.100 0.325 0.000 0.784 30 G HN 0.754 nan 8.290 nan 0.000 0.507 31 H N -0.339 118.801 119.070 0.117 0.000 3.067 31 H HA 0.491 5.046 4.556 -0.001 0.000 0.265 31 H C 0.786 176.104 175.328 -0.017 0.000 1.234 31 H CA -0.748 55.323 56.048 0.039 0.000 1.452 31 H CB 0.188 29.996 29.762 0.077 0.000 1.527 31 H HN 0.394 nan 8.280 nan 0.000 0.486 32 L N 5.486 126.445 121.223 -0.440 0.000 2.513 32 L HA 0.033 4.372 4.340 -0.001 0.000 0.272 32 L C -0.139 176.549 176.870 -0.304 0.000 1.187 32 L CA 0.500 55.164 54.840 -0.294 0.000 0.895 32 L CB 0.279 42.201 42.059 -0.229 0.000 1.147 32 L HN 0.831 nan 8.230 nan 0.000 0.483 33 L N 3.142 124.305 121.223 -0.099 0.000 2.189 33 L HA 0.270 4.609 4.340 -0.001 0.000 0.199 33 L C 0.863 177.710 176.870 -0.038 0.000 1.074 33 L CA 0.739 55.570 54.840 -0.016 0.000 0.783 33 L CB -0.142 41.951 42.059 0.056 0.000 0.955 33 L HN 0.787 nan 8.230 nan 0.000 0.460 34 T N -1.778 112.758 114.554 -0.030 0.000 2.886 34 T HA 0.220 4.569 4.350 -0.001 0.000 0.330 34 T C -0.327 174.283 174.700 -0.150 0.000 1.488 34 T CA -0.648 61.413 62.100 -0.066 0.000 1.054 34 T CB 1.597 70.468 68.868 0.005 0.000 1.348 34 T HN 0.001 nan 8.240 nan 0.000 0.489 35 K N 1.178 121.393 120.400 -0.309 0.000 2.426 35 K HA 0.167 4.486 4.320 -0.001 0.000 0.193 35 K C 1.015 177.517 176.600 -0.164 0.000 1.028 35 K CA -0.012 55.917 56.287 -0.596 0.000 1.047 35 K CB 0.233 32.265 32.500 -0.780 0.000 0.821 35 K HN 0.513 nan 8.250 nan 0.000 0.513 36 S N 1.903 117.582 115.700 -0.034 0.000 2.560 36 S HA 0.054 4.523 4.470 -0.001 0.000 0.284 36 S C -1.732 172.974 174.600 0.176 0.000 1.327 36 S CA -1.222 57.015 58.200 0.061 0.000 1.055 36 S CB 0.676 63.905 63.200 0.049 0.000 0.868 36 S HN -0.062 nan 8.310 nan 0.000 0.506 37 P HA 0.072 nan 4.420 nan 0.000 0.233 37 P C 0.133 177.612 177.300 0.297 0.000 1.167 37 P CA 0.354 63.567 63.100 0.189 0.000 0.770 37 P CB -0.020 31.746 31.700 0.110 0.000 0.837 38 S N 0.339 116.167 115.700 0.212 0.000 2.439 38 S HA 0.164 4.633 4.470 -0.001 0.000 0.282 38 S C 1.042 175.627 174.600 -0.025 0.000 1.170 38 S CA -0.684 57.588 58.200 0.120 0.000 1.054 38 S CB 0.019 63.248 63.200 0.049 0.000 0.956 38 S HN -0.104 nan 8.310 nan 0.000 0.490 39 L N 5.951 127.084 121.223 -0.150 0.000 2.265 39 L HA -0.003 4.337 4.340 -0.001 0.000 0.215 39 L C 1.784 178.480 176.870 -0.289 0.000 1.117 39 L CA 1.706 56.248 54.840 -0.496 0.000 0.782 39 L CB -0.458 41.402 42.059 -0.331 0.000 0.914 39 L HN 0.656 nan 8.230 nan 0.000 0.441 40 N N -0.062 118.552 118.700 -0.143 0.000 2.173 40 N HA -0.039 4.700 4.740 -0.001 0.000 0.184 40 N C 1.871 177.331 175.510 -0.083 0.000 1.025 40 N CA 1.323 54.318 53.050 -0.093 0.000 0.852 40 N CB -0.284 38.174 38.487 -0.047 0.000 0.998 40 N HN 0.483 nan 8.380 nan 0.000 0.427 41 A N 1.534 124.317 122.820 -0.062 0.000 1.873 41 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 41 A C 2.400 179.947 177.584 -0.062 0.000 1.193 41 A CA 2.382 54.396 52.037 -0.039 0.000 0.629 41 A CB -1.065 17.932 19.000 -0.005 0.000 0.826 41 A HN 0.332 nan 8.150 nan 0.000 0.447 42 A N -0.487 122.260 122.820 -0.121 0.000 1.892 42 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 42 A C 2.113 179.626 177.584 -0.118 0.000 1.188 42 A CA 2.208 54.156 52.037 -0.149 0.000 0.631 42 A CB -0.498 18.253 19.000 -0.414 0.000 0.822 42 A HN 0.562 nan 8.150 nan 0.000 0.447 43 K N -0.509 119.808 120.400 -0.139 0.000 2.211 43 K HA -0.059 4.260 4.320 -0.001 0.000 0.203 43 K C 2.379 178.950 176.600 -0.048 0.000 1.050 43 K CA 1.105 57.339 56.287 -0.087 0.000 0.945 43 K CB -0.104 32.345 32.500 -0.085 0.000 0.732 43 K HN 0.502 nan 8.250 nan 0.000 0.451 44 S N 0.773 116.446 115.700 -0.045 0.000 2.371 44 S HA -0.111 4.358 4.470 -0.001 0.000 0.224 44 S C 1.770 176.361 174.600 -0.014 0.000 1.029 44 S CA 0.947 59.132 58.200 -0.026 0.000 0.978 44 S CB -0.040 63.145 63.200 -0.025 0.000 0.833 44 S HN 0.164 nan 8.310 nan 0.000 0.466 45 E N 1.053 121.245 120.200 -0.012 0.000 2.077 45 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 45 E C 2.070 178.680 176.600 0.018 0.000 0.989 45 E CA 0.900 57.304 56.400 0.007 0.000 0.800 45 E CB -0.657 29.050 29.700 0.012 0.000 0.746 45 E HN 0.503 nan 8.360 nan 0.000 0.452 46 L N 1.785 123.012 121.223 0.007 0.000 2.017 46 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 46 L C 1.531 178.401 176.870 0.000 0.000 1.073 46 L CA 1.927 56.773 54.840 0.011 0.000 0.745 46 L CB -0.407 41.654 42.059 0.003 0.000 0.894 46 L HN -0.078 nan 8.230 nan 0.000 0.432 47 D N -0.523 119.874 120.400 -0.005 0.000 2.219 47 D HA -0.199 4.440 4.640 -0.001 0.000 0.205 47 D C 2.082 178.380 176.300 -0.004 0.000 0.970 47 D CA 1.206 55.202 54.000 -0.006 0.000 0.851 47 D CB -0.018 40.777 40.800 -0.009 0.000 0.943 47 D HN 0.472 nan 8.370 nan 0.000 0.488 48 K N 0.912 121.311 120.400 -0.001 0.000 2.057 48 K HA -0.041 4.279 4.320 -0.001 0.000 0.206 48 K C 1.976 178.578 176.600 0.003 0.000 1.050 48 K CA 1.211 57.500 56.287 0.002 0.000 0.935 48 K CB 0.012 32.516 32.500 0.005 0.000 0.715 48 K HN -0.016 nan 8.250 nan 0.000 0.439 49 A N 0.994 123.817 122.820 0.006 0.000 1.969 49 A HA -0.055 4.265 4.320 -0.001 0.000 0.218 49 A C 1.937 179.505 177.584 -0.027 0.000 1.169 49 A CA 1.056 53.089 52.037 -0.007 0.000 0.635 49 A CB -0.251 18.743 19.000 -0.009 0.000 0.810 49 A HN 0.324 nan 8.150 nan 0.000 0.445 50 I N -1.804 118.753 120.570 -0.022 0.000 3.035 50 I HA 0.136 4.305 4.170 -0.001 0.000 0.271 50 I C 1.843 177.953 176.117 -0.011 0.000 1.190 50 I CA 1.356 62.644 61.300 -0.021 0.000 1.472 50 I CB -1.178 36.811 38.000 -0.017 0.000 1.116 50 I HN 0.512 nan 8.210 nan 0.000 0.443 51 G N 2.485 111.280 108.800 -0.008 0.000 2.141 51 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.242 51 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.242 51 G C 0.435 175.332 174.900 -0.004 0.000 0.982 51 G CA 0.425 45.522 45.100 -0.005 0.000 0.662 51 G HN 0.563 nan 8.290 nan 0.000 0.527 52 R N -1.560 118.937 120.500 -0.005 0.000 2.831 52 R HA 0.631 4.970 4.340 -0.001 0.000 0.266 52 R C -1.142 175.155 176.300 -0.005 0.000 1.051 52 R CA -0.985 55.113 56.100 -0.004 0.000 0.943 52 R CB 0.433 30.732 30.300 -0.003 0.000 1.228 52 R HN -0.005 nan 8.270 nan 0.000 0.467 53 N N -0.069 118.629 118.700 -0.004 0.000 2.406 53 N HA 0.222 4.961 4.740 -0.001 0.000 0.251 53 N C -0.387 175.120 175.510 -0.004 0.000 1.069 53 N CA -0.337 52.709 53.050 -0.005 0.000 0.947 53 N CB 0.893 39.377 38.487 -0.005 0.000 1.111 53 N HN 0.544 nan 8.380 nan 0.000 0.497 54 C N 1.400 120.697 119.300 -0.005 0.000 2.791 54 C HA 0.285 4.744 4.460 -0.001 0.000 0.288 54 C C 0.828 175.816 174.990 -0.003 0.000 1.271 54 C CA -0.397 58.620 59.018 -0.002 0.000 1.726 54 C CB -1.372 26.368 27.740 -0.001 0.000 2.145 54 C HN 0.930 nan 8.230 nan 0.000 0.572 55 N N 0.437 119.132 118.700 -0.009 0.000 2.696 55 N HA -0.122 4.617 4.740 -0.001 0.000 0.256 55 N C 0.772 176.277 175.510 -0.008 0.000 1.031 55 N CA 1.282 54.326 53.050 -0.011 0.000 0.730 55 N CB -1.274 37.209 38.487 -0.006 0.000 0.894 55 N HN 0.923 nan 8.380 nan 0.000 0.544 56 G N -2.111 106.681 108.800 -0.013 0.000 2.175 56 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.265 56 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.265 56 G C 0.026 174.937 174.900 0.018 0.000 0.979 56 G CA 0.685 45.782 45.100 -0.006 0.000 0.663 56 G HN 1.003 nan 8.290 nan 0.000 0.533 57 V N 1.391 121.315 119.914 0.017 0.000 2.789 57 V HA 0.785 4.904 4.120 -0.001 0.000 0.311 57 V C 0.370 176.478 176.094 0.023 0.000 1.073 57 V CA -0.403 61.914 62.300 0.027 0.000 0.921 57 V CB 2.027 33.863 31.823 0.022 0.000 1.009 57 V HN 0.741 nan 8.190 nan 0.000 0.426 58 I N 0.708 121.296 120.570 0.030 0.000 3.206 58 I HA 0.901 5.070 4.170 -0.001 0.000 0.313 58 I C 0.186 176.317 176.117 0.024 0.000 1.103 58 I CA -0.614 60.700 61.300 0.024 0.000 0.985 58 I CB 2.565 40.581 38.000 0.026 0.000 1.240 58 I HN 0.670 nan 8.210 nan 0.000 0.464 59 T N -1.057 113.508 114.554 0.019 0.000 2.881 59 T HA 0.318 4.667 4.350 -0.001 0.000 0.278 59 T C 0.780 175.494 174.700 0.022 0.000 0.982 59 T CA -0.466 61.645 62.100 0.018 0.000 0.989 59 T CB 1.764 70.639 68.868 0.012 0.000 1.058 59 T HN 0.894 nan 8.240 nan 0.000 0.529 60 K N 0.346 120.758 120.400 0.020 0.000 2.032 60 K HA -0.201 4.118 4.320 -0.001 0.000 0.209 60 K C 1.634 178.253 176.600 0.030 0.000 1.048 60 K CA 2.158 58.459 56.287 0.023 0.000 0.927 60 K CB -0.505 32.005 32.500 0.017 0.000 0.712 60 K HN 0.709 nan 8.250 nan 0.000 0.441 61 D N 0.204 120.617 120.400 0.023 0.000 2.123 61 D HA -0.157 4.483 4.640 -0.001 0.000 0.196 61 D C 1.643 177.960 176.300 0.029 0.000 0.992 61 D CA 1.561 55.574 54.000 0.022 0.000 0.833 61 D CB 0.110 40.917 40.800 0.012 0.000 0.954 61 D HN 0.354 nan 8.370 nan 0.000 0.455 62 E N 0.025 120.240 120.200 0.024 0.000 2.106 62 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 62 E C 2.095 178.713 176.600 0.031 0.000 0.984 62 E CA 0.853 57.264 56.400 0.019 0.000 0.806 62 E CB -0.065 29.641 29.700 0.009 0.000 0.750 62 E HN 0.258 nan 8.360 nan 0.000 0.458 63 A N 1.377 124.225 122.820 0.046 0.000 1.902 63 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 63 A C 1.928 179.589 177.584 0.128 0.000 1.181 63 A CA 1.469 53.547 52.037 0.069 0.000 0.623 63 A CB -0.363 18.671 19.000 0.056 0.000 0.818 63 A HN 0.134 nan 8.150 nan 0.000 0.443 64 E N -0.608 119.672 120.200 0.132 0.000 2.150 64 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 64 E C 2.052 178.769 176.600 0.195 0.000 0.985 64 E CA 1.301 57.827 56.400 0.210 0.000 0.814 64 E CB -0.066 29.713 29.700 0.132 0.000 0.752 64 E HN 0.686 nan 8.360 nan 0.000 0.466 65 K N 1.010 121.476 120.400 0.110 0.000 2.025 65 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 65 K C 2.030 178.694 176.600 0.108 0.000 1.049 65 K CA 0.931 57.266 56.287 0.080 0.000 0.933 65 K CB -0.057 32.464 32.500 0.036 0.000 0.714 65 K HN 0.064 nan 8.250 nan 0.000 0.438 66 L N 0.351 121.626 121.223 0.086 0.000 2.079 66 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 66 L C 2.427 179.462 176.870 0.275 0.000 1.081 66 L CA 1.426 56.299 54.840 0.054 0.000 0.752 66 L CB -0.442 41.542 42.059 -0.125 0.000 0.896 66 L HN 0.294 nan 8.230 nan 0.000 0.433 67 F N 1.001 121.053 119.950 0.168 0.000 2.113 67 F HA -0.261 4.265 4.527 -0.001 0.000 0.297 67 F C 2.223 178.218 175.800 0.325 0.000 1.103 67 F CA 1.579 59.749 58.000 0.283 0.000 1.248 67 F CB -0.039 39.114 39.000 0.256 0.000 0.999 67 F HN 0.166 nan 8.300 nan 0.000 0.475 68 N N -0.033 118.846 118.700 0.299 0.000 2.104 68 N HA -0.253 4.486 4.740 -0.001 0.000 0.190 68 N C 1.615 177.231 175.510 0.176 0.000 1.024 68 N CA 1.612 54.777 53.050 0.192 0.000 0.853 68 N CB -0.183 38.348 38.487 0.074 0.000 1.008 68 N HN 0.466 nan 8.380 nan 0.000 0.424 69 Q N 0.393 120.294 119.800 0.169 0.000 2.079 69 Q HA -0.130 4.209 4.340 -0.001 0.000 0.200 69 Q C 1.138 177.237 176.000 0.165 0.000 0.974 69 Q CA 1.100 56.986 55.803 0.137 0.000 0.840 69 Q CB 0.087 28.890 28.738 0.108 0.000 0.898 69 Q HN 0.375 nan 8.270 nan 0.000 0.430 70 D N -0.028 120.527 120.400 0.258 0.000 2.117 70 D HA -0.127 4.512 4.640 -0.001 0.000 0.197 70 D C 1.968 178.440 176.300 0.286 0.000 0.987 70 D CA 0.941 55.112 54.000 0.286 0.000 0.829 70 D CB -0.181 40.862 40.800 0.405 0.000 0.961 70 D HN 0.051 nan 8.370 nan 0.000 0.460 71 V N 0.952 121.011 119.914 0.242 0.000 2.307 71 V HA -0.240 3.880 4.120 -0.001 0.000 0.245 71 V C 2.139 178.244 176.094 0.019 0.000 1.045 71 V CA 1.892 64.206 62.300 0.024 0.000 1.024 71 V CB -0.511 31.024 31.823 -0.481 0.000 0.651 71 V HN 0.093 nan 8.190 nan 0.000 0.449 72 D N 0.293 120.725 120.400 0.054 0.000 2.104 72 D HA -0.181 4.458 4.640 -0.001 0.000 0.194 72 D C 2.106 178.422 176.300 0.028 0.000 0.994 72 D CA 1.690 55.716 54.000 0.043 0.000 0.830 72 D CB -0.185 40.652 40.800 0.062 0.000 0.959 72 D HN 0.372 nan 8.370 nan 0.000 0.452 73 A N 0.262 123.111 122.820 0.048 0.000 1.933 73 A HA 0.057 4.376 4.320 -0.001 0.000 0.218 73 A C 2.333 179.925 177.584 0.014 0.000 1.175 73 A CA 2.079 54.133 52.037 0.029 0.000 0.628 73 A CB -0.989 18.035 19.000 0.039 0.000 0.814 73 A HN 0.330 nan 8.150 nan 0.000 0.444 74 A N -0.425 122.420 122.820 0.041 0.000 1.858 74 A HA -0.023 4.296 4.320 -0.001 0.000 0.216 74 A C 2.237 179.808 177.584 -0.022 0.000 1.190 74 A CA 1.857 53.916 52.037 0.037 0.000 0.617 74 A CB -1.050 18.024 19.000 0.122 0.000 0.827 74 A HN 0.397 nan 8.150 nan 0.000 0.443 75 V N 0.177 120.065 119.914 -0.043 0.000 2.287 75 V HA -0.303 3.817 4.120 -0.001 0.000 0.248 75 V C 2.656 178.658 176.094 -0.154 0.000 1.053 75 V CA 2.364 64.590 62.300 -0.125 0.000 1.027 75 V CB -0.888 30.879 31.823 -0.093 0.000 0.646 75 V HN 0.528 nan 8.190 nan 0.000 0.447 76 R N 0.105 120.555 120.500 -0.084 0.000 2.096 76 R HA -0.103 4.237 4.340 -0.001 0.000 0.235 76 R C 2.478 178.735 176.300 -0.072 0.000 1.127 76 R CA 1.402 57.459 56.100 -0.071 0.000 0.968 76 R CB -0.829 29.449 30.300 -0.036 0.000 0.861 76 R HN 0.608 nan 8.270 nan 0.000 0.440 77 G N 1.338 110.103 108.800 -0.059 0.000 2.421 77 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.216 77 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.216 77 G C 1.458 176.317 174.900 -0.069 0.000 1.171 77 G CA 0.545 45.615 45.100 -0.051 0.000 0.775 77 G HN 0.158 nan 8.290 nan 0.000 0.543 78 I N 0.445 120.952 120.570 -0.105 0.000 2.208 78 I HA -0.151 4.018 4.170 -0.001 0.000 0.245 78 I C 2.602 178.633 176.117 -0.143 0.000 1.097 78 I CA 0.794 62.018 61.300 -0.127 0.000 1.363 78 I CB -0.135 37.725 38.000 -0.232 0.000 1.051 78 I HN 0.129 nan 8.210 nan 0.000 0.413 79 L N -0.163 120.947 121.223 -0.187 0.000 2.275 79 L HA -0.120 4.220 4.340 -0.001 0.000 0.215 79 L C 2.266 179.093 176.870 -0.072 0.000 1.119 79 L CA 0.979 55.731 54.840 -0.147 0.000 0.790 79 L CB -0.401 41.560 42.059 -0.163 0.000 0.919 79 L HN 0.162 nan 8.230 nan 0.000 0.443 80 R N -0.601 119.864 120.500 -0.059 0.000 2.334 80 R HA 0.092 4.431 4.340 -0.001 0.000 0.216 80 R C 0.399 176.684 176.300 -0.024 0.000 0.905 80 R CA -0.151 55.928 56.100 -0.034 0.000 1.064 80 R CB 0.172 30.453 30.300 -0.031 0.000 1.046 80 R HN 0.198 nan 8.270 nan 0.000 0.508 81 N N 0.158 118.843 118.700 -0.026 0.000 2.400 81 N HA 0.130 4.869 4.740 -0.001 0.000 0.288 81 N C 0.279 175.788 175.510 -0.002 0.000 1.024 81 N CA 0.048 53.090 53.050 -0.013 0.000 0.894 81 N CB 1.904 40.383 38.487 -0.014 0.000 1.173 81 N HN -0.015 nan 8.380 nan 0.000 0.487 82 A N 3.831 126.653 122.820 0.002 0.000 2.067 82 A HA -0.084 4.236 4.320 -0.001 0.000 0.219 82 A C 1.820 179.412 177.584 0.013 0.000 1.158 82 A CA 1.361 53.403 52.037 0.007 0.000 0.661 82 A CB 0.027 19.031 19.000 0.006 0.000 0.801 82 A HN 0.723 nan 8.150 nan 0.000 0.452 83 K N -0.825 119.584 120.400 0.015 0.000 2.242 83 K HA 0.307 4.627 4.320 -0.001 0.000 0.200 83 K C 1.606 178.224 176.600 0.030 0.000 1.050 83 K CA 0.499 56.798 56.287 0.021 0.000 0.981 83 K CB -0.043 32.469 32.500 0.021 0.000 0.795 83 K HN 0.442 nan 8.250 nan 0.000 0.477 84 L N 0.270 121.512 121.223 0.031 0.000 2.202 84 L HA 0.056 4.396 4.340 -0.001 0.000 0.205 84 L C 2.302 179.220 176.870 0.080 0.000 1.083 84 L CA 0.627 55.498 54.840 0.051 0.000 0.790 84 L CB -0.267 41.811 42.059 0.032 0.000 0.942 84 L HN 0.076 nan 8.230 nan 0.000 0.452 85 K N 0.800 121.229 120.400 0.049 0.000 2.034 85 K HA -0.200 4.119 4.320 -0.001 0.000 0.214 85 K C -0.544 176.125 176.600 0.114 0.000 1.051 85 K CA 1.981 58.306 56.287 0.064 0.000 0.931 85 K CB -0.822 31.692 32.500 0.023 0.000 0.715 85 K HN 0.187 nan 8.250 nan 0.000 0.446 86 P HA -0.099 nan 4.420 nan 0.000 0.218 86 P C 1.465 178.818 177.300 0.088 0.000 1.149 86 P CA 0.973 64.117 63.100 0.073 0.000 0.817 86 P CB -0.003 31.723 31.700 0.044 0.000 0.785 87 V N -1.134 118.839 119.914 0.098 0.000 2.307 87 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 87 V C 2.488 178.666 176.094 0.140 0.000 1.045 87 V CA 1.585 63.944 62.300 0.099 0.000 1.024 87 V CB -1.594 30.279 31.823 0.083 0.000 0.651 87 V HN -0.022 nan 8.190 nan 0.000 0.449 88 Y N 1.626 121.956 120.300 0.051 0.000 2.128 88 Y HA -0.285 4.263 4.550 -0.003 0.000 0.284 88 Y C 2.404 178.334 175.900 0.051 0.000 1.154 88 Y CA 2.156 60.289 58.100 0.055 0.000 1.149 88 Y CB -0.316 38.167 38.460 0.039 0.000 0.976 88 Y HN 0.303 nan 8.280 nan 0.000 0.505 89 D N -0.802 119.736 120.400 0.229 0.000 2.182 89 D HA -0.174 4.465 4.640 -0.001 0.000 0.201 89 D C 2.379 178.710 176.300 0.053 0.000 0.986 89 D CA 1.649 55.731 54.000 0.137 0.000 0.847 89 D CB -0.478 40.396 40.800 0.123 0.000 0.942 89 D HN 0.495 nan 8.370 nan 0.000 0.467 90 S N -0.603 115.129 115.700 0.053 0.000 2.489 90 S HA 0.009 4.478 4.470 -0.001 0.000 0.228 90 S C 1.018 175.650 174.600 0.053 0.000 0.995 90 S CA -0.072 58.156 58.200 0.048 0.000 0.934 90 S CB -0.144 63.086 63.200 0.050 0.000 0.771 90 S HN 0.088 nan 8.310 nan 0.000 0.522 91 L N 2.823 124.049 121.223 0.006 0.000 2.399 91 L HA 0.399 4.738 4.340 -0.001 0.000 0.265 91 L C 0.591 177.420 176.870 -0.069 0.000 1.089 91 L CA -0.994 53.851 54.840 0.009 0.000 0.802 91 L CB 0.534 42.573 42.059 -0.033 0.000 1.180 91 L HN 0.356 nan 8.230 nan 0.000 0.454 92 D N 0.940 121.305 120.400 -0.058 0.000 2.398 92 D HA 0.075 4.714 4.640 -0.001 0.000 0.247 92 D C 0.802 177.005 176.300 -0.163 0.000 1.227 92 D CA -0.095 53.848 54.000 -0.095 0.000 0.980 92 D CB 1.357 42.099 40.800 -0.096 0.000 1.106 92 D HN 0.576 nan 8.370 nan 0.000 0.493 93 A N 0.657 123.396 122.820 -0.135 0.000 1.940 93 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 93 A C 2.356 179.830 177.584 -0.183 0.000 1.176 93 A CA 1.614 53.574 52.037 -0.128 0.000 0.631 93 A CB -0.857 18.116 19.000 -0.046 0.000 0.814 93 A HN 0.442 nan 8.150 nan 0.000 0.446 94 V N -0.269 119.472 119.914 -0.289 0.000 2.323 94 V HA -0.217 3.903 4.120 -0.001 0.000 0.244 94 V C 2.576 178.345 176.094 -0.542 0.000 1.041 94 V CA 2.080 64.048 62.300 -0.553 0.000 1.025 94 V CB -0.790 30.567 31.823 -0.776 0.000 0.656 94 V HN 0.518 nan 8.190 nan 0.000 0.451 95 R N -0.252 119.997 120.500 -0.419 0.000 2.120 95 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 95 R C 2.521 178.677 176.300 -0.241 0.000 1.123 95 R CA 1.194 57.094 56.100 -0.334 0.000 0.975 95 R CB -0.327 29.859 30.300 -0.189 0.000 0.866 95 R HN 0.462 nan 8.270 nan 0.000 0.446 96 R N -0.075 120.270 120.500 -0.258 0.000 2.091 96 R HA -0.147 4.192 4.340 -0.001 0.000 0.238 96 R C 2.379 178.608 176.300 -0.118 0.000 1.136 96 R CA 1.646 57.570 56.100 -0.294 0.000 0.959 96 R CB -0.437 29.546 30.300 -0.529 0.000 0.856 96 R HN 0.270 nan 8.270 nan 0.000 0.437 97 C N -0.144 119.063 119.300 -0.156 0.000 2.425 97 C HA -0.078 4.381 4.460 -0.001 0.000 0.277 97 C C 2.891 177.784 174.990 -0.163 0.000 1.280 97 C CA 0.676 59.640 59.018 -0.090 0.000 1.744 97 C CB -0.977 26.773 27.740 0.017 0.000 1.989 97 C HN 0.602 nan 8.230 nan 0.000 0.491 98 A N 0.083 122.681 122.820 -0.370 0.000 1.902 98 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 98 A C 2.037 179.426 177.584 -0.326 0.000 1.181 98 A CA 1.717 53.406 52.037 -0.581 0.000 0.623 98 A CB -0.638 17.509 19.000 -1.422 0.000 0.818 98 A HN 0.496 nan 8.150 nan 0.000 0.443 99 L N -0.164 121.017 121.223 -0.071 0.000 2.093 99 L HA -0.036 4.303 4.340 -0.001 0.000 0.208 99 L C 2.191 179.133 176.870 0.119 0.000 1.085 99 L CA 1.461 56.429 54.840 0.214 0.000 0.755 99 L CB -0.325 41.921 42.059 0.312 0.000 0.904 99 L HN 0.437 nan 8.230 nan 0.000 0.435 100 I N -0.394 120.236 120.570 0.099 0.000 2.286 100 I HA -0.289 3.881 4.170 -0.001 0.000 0.248 100 I C 2.329 178.489 176.117 0.071 0.000 1.115 100 I CA 1.239 62.591 61.300 0.087 0.000 1.392 100 I CB -0.572 37.464 38.000 0.060 0.000 1.065 100 I HN 0.440 nan 8.210 nan 0.000 0.418 101 N N 1.539 120.255 118.700 0.026 0.000 2.084 101 N HA -0.194 4.545 4.740 -0.001 0.000 0.190 101 N C 1.967 177.555 175.510 0.131 0.000 1.030 101 N CA 1.761 54.844 53.050 0.056 0.000 0.849 101 N CB -0.110 38.396 38.487 0.033 0.000 1.012 101 N HN 0.266 nan 8.380 nan 0.000 0.423 102 M N 0.038 119.669 119.600 0.053 0.000 2.080 102 M HA -0.149 4.330 4.480 -0.001 0.000 0.260 102 M C 2.231 178.503 176.300 -0.047 0.000 1.068 102 M CA 1.266 56.518 55.300 -0.079 0.000 1.109 102 M CB -0.247 32.193 32.600 -0.267 0.000 1.342 102 M HN -0.044 nan 8.290 nan 0.000 0.405 103 V N -0.272 119.649 119.914 0.012 0.000 2.427 103 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 103 V C 2.085 178.235 176.094 0.093 0.000 1.051 103 V CA 1.740 64.054 62.300 0.024 0.000 1.048 103 V CB -0.794 31.048 31.823 0.031 0.000 0.666 103 V HN 0.383 nan 8.190 nan 0.000 0.456 104 F N 0.567 120.518 119.950 0.002 0.000 2.134 104 F HA -0.204 4.321 4.527 -0.002 0.000 0.299 104 F C 2.530 178.358 175.800 0.047 0.000 1.097 104 F CA 2.275 60.295 58.000 0.035 0.000 1.264 104 F CB -0.100 38.937 39.000 0.062 0.000 1.001 104 F HN 0.109 nan 8.300 nan 0.000 0.479 105 Q N 0.072 120.050 119.800 0.296 0.000 2.049 105 Q HA -0.166 4.173 4.340 -0.001 0.000 0.198 105 Q C 2.042 178.087 176.000 0.075 0.000 0.971 105 Q CA 1.852 57.783 55.803 0.213 0.000 0.833 105 Q CB -0.086 28.819 28.738 0.278 0.000 0.896 105 Q HN 0.617 nan 8.270 nan 0.000 0.434 106 M N -1.971 117.639 119.600 0.016 0.000 2.313 106 M HA 0.359 4.838 4.480 -0.001 0.000 0.273 106 M C 0.338 176.625 176.300 -0.020 0.000 1.049 106 M CA 0.619 55.916 55.300 -0.005 0.000 1.004 106 M CB 1.164 33.736 32.600 -0.047 0.000 1.461 106 M HN 0.125 nan 8.290 nan 0.000 0.514 107 G N 1.874 110.651 108.800 -0.038 0.000 2.755 107 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.686 107 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.686 107 G C -0.075 174.807 174.900 -0.030 0.000 1.427 107 G CA 0.106 45.182 45.100 -0.040 0.000 0.873 107 G HN 0.582 nan 8.290 nan 0.000 0.580 108 E N -0.391 119.794 120.200 -0.025 0.000 2.070 108 E HA -0.182 4.168 4.350 -0.001 0.000 0.197 108 E C 2.693 179.291 176.600 -0.004 0.000 1.004 108 E CA 2.150 58.540 56.400 -0.017 0.000 0.805 108 E CB -0.176 29.513 29.700 -0.018 0.000 0.744 108 E HN 0.653 nan 8.360 nan 0.000 0.451 109 T N -0.389 114.165 114.554 0.001 0.000 2.684 109 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 109 T C 1.692 176.417 174.700 0.042 0.000 1.036 109 T CA 1.264 63.374 62.100 0.016 0.000 1.148 109 T CB -0.595 68.279 68.868 0.009 0.000 0.863 109 T HN 0.391 nan 8.240 nan 0.000 0.436 110 G N 0.826 109.652 108.800 0.044 0.000 2.404 110 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.215 110 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.215 110 G C 1.696 176.687 174.900 0.152 0.000 1.174 110 G CA 0.822 45.981 45.100 0.098 0.000 0.780 110 G HN 0.447 nan 8.290 nan 0.000 0.537 111 V N 1.551 121.467 119.914 0.002 0.000 2.453 111 V HA -0.048 4.071 4.120 -0.001 0.000 0.247 111 V C 3.280 179.411 176.094 0.061 0.000 1.048 111 V CA 1.674 63.910 62.300 -0.105 0.000 1.049 111 V CB -0.718 30.990 31.823 -0.192 0.000 0.672 111 V HN 0.450 nan 8.190 nan 0.000 0.457 112 A N 0.774 123.628 122.820 0.057 0.000 2.076 112 A HA -0.106 4.213 4.320 -0.001 0.000 0.220 112 A C 2.288 179.933 177.584 0.101 0.000 1.160 112 A CA 1.725 53.800 52.037 0.063 0.000 0.653 112 A CB -0.935 18.085 19.000 0.034 0.000 0.801 112 A HN 0.556 nan 8.150 nan 0.000 0.455 113 G N -1.839 107.052 108.800 0.153 0.000 2.598 113 G HA2 0.040 3.999 3.960 -0.001 0.000 0.215 113 G HA3 0.040 3.999 3.960 -0.001 0.000 0.215 113 G C 0.586 175.565 174.900 0.131 0.000 1.131 113 G CA 0.013 45.185 45.100 0.121 0.000 0.785 113 G HN 0.481 nan 8.290 nan 0.000 0.539 114 F N 2.096 122.025 119.950 -0.034 0.000 2.733 114 F HA 0.161 4.686 4.527 -0.003 0.000 0.344 114 F C 2.029 177.808 175.800 -0.036 0.000 1.179 114 F CA -0.569 57.410 58.000 -0.035 0.000 1.316 114 F CB -0.139 38.825 39.000 -0.060 0.000 1.577 114 F HN -0.051 nan 8.300 nan 0.000 0.591 115 T N -0.116 114.489 114.554 0.084 0.000 2.594 115 T HA -0.303 4.046 4.350 -0.001 0.000 0.266 115 T C 1.960 176.676 174.700 0.027 0.000 1.070 115 T CA 1.976 64.100 62.100 0.041 0.000 1.166 115 T CB -0.140 68.735 68.868 0.010 0.000 0.862 115 T HN 0.413 nan 8.240 nan 0.000 0.436 116 N N 0.764 119.473 118.700 0.015 0.000 2.188 116 N HA -0.009 4.730 4.740 -0.001 0.000 0.184 116 N C 2.206 177.721 175.510 0.009 0.000 1.018 116 N CA 1.001 54.052 53.050 0.002 0.000 0.858 116 N CB -0.506 37.974 38.487 -0.011 0.000 0.989 116 N HN 0.299 nan 8.380 nan 0.000 0.426 117 S N 1.357 117.085 115.700 0.046 0.000 2.383 117 S HA 0.067 4.537 4.470 -0.001 0.000 0.227 117 S C 2.157 176.739 174.600 -0.029 0.000 1.026 117 S CA 0.492 58.711 58.200 0.033 0.000 0.981 117 S CB -0.191 63.080 63.200 0.119 0.000 0.818 117 S HN 0.236 nan 8.310 nan 0.000 0.472 118 L N 0.935 122.156 121.223 -0.003 0.000 2.083 118 L HA -0.103 4.236 4.340 -0.001 0.000 0.209 118 L C 2.767 179.616 176.870 -0.034 0.000 1.083 118 L CA 1.252 56.076 54.840 -0.027 0.000 0.752 118 L CB -0.445 41.620 42.059 0.008 0.000 0.899 118 L HN 0.244 nan 8.230 nan 0.000 0.433 119 R N 0.219 120.703 120.500 -0.027 0.000 2.066 119 R HA -0.141 4.198 4.340 -0.001 0.000 0.232 119 R C 2.373 178.632 176.300 -0.068 0.000 1.131 119 R CA 1.496 57.572 56.100 -0.039 0.000 0.955 119 R CB -0.123 30.159 30.300 -0.030 0.000 0.851 119 R HN 0.292 nan 8.270 nan 0.000 0.432 120 M N 0.292 119.848 119.600 -0.072 0.000 2.175 120 M HA -0.161 4.318 4.480 -0.001 0.000 0.264 120 M C 2.172 178.379 176.300 -0.155 0.000 1.063 120 M CA 1.463 56.698 55.300 -0.107 0.000 1.119 120 M CB -0.150 32.404 32.600 -0.076 0.000 1.377 120 M HN 0.171 nan 8.290 nan 0.000 0.415 121 L N -0.353 120.804 121.223 -0.109 0.000 2.056 121 L HA -0.199 4.140 4.340 -0.001 0.000 0.207 121 L C 2.646 179.454 176.870 -0.104 0.000 1.078 121 L CA 1.273 56.078 54.840 -0.058 0.000 0.749 121 L CB -0.645 41.388 42.059 -0.043 0.000 0.901 121 L HN 0.378 nan 8.230 nan 0.000 0.433 122 Q N 0.062 119.817 119.800 -0.076 0.000 2.181 122 Q HA -0.252 4.088 4.340 -0.001 0.000 0.205 122 Q C 1.956 177.880 176.000 -0.127 0.000 0.980 122 Q CA 1.492 57.259 55.803 -0.060 0.000 0.862 122 Q CB 0.105 28.823 28.738 -0.032 0.000 0.905 122 Q HN 0.553 nan 8.270 nan 0.000 0.429 123 Q N -0.222 119.466 119.800 -0.188 0.000 2.403 123 Q HA 0.017 4.356 4.340 -0.001 0.000 0.203 123 Q C -0.462 175.298 176.000 -0.399 0.000 0.932 123 Q CA 0.239 55.906 55.803 -0.227 0.000 0.945 123 Q CB 0.461 29.088 28.738 -0.185 0.000 1.045 123 Q HN 0.211 nan 8.270 nan 0.000 0.511 124 K N 0.376 120.371 120.400 -0.675 0.000 3.117 124 K HA -0.200 4.119 4.320 -0.001 0.000 0.269 124 K C -0.667 175.125 176.600 -1.346 0.000 1.098 124 K CA 0.544 55.935 56.287 -1.493 0.000 0.785 124 K CB -1.507 30.391 32.500 -1.003 0.000 1.242 124 K HN 0.243 nan 8.250 nan 0.000 0.491 125 R N 0.496 120.531 120.500 -0.776 0.000 3.171 125 R HA 0.111 4.450 4.340 -0.001 0.000 0.241 125 R C 0.764 176.929 176.300 -0.224 0.000 1.421 125 R CA -0.399 55.445 56.100 -0.427 0.000 1.444 125 R CB -0.162 29.998 30.300 -0.232 0.000 1.247 125 R HN 0.283 nan 8.270 nan 0.000 0.636 126 W N 0.890 122.185 121.300 -0.008 0.000 2.301 126 W HA -0.240 4.420 4.660 -0.000 0.000 0.325 126 W C 1.224 177.751 176.519 0.013 0.000 1.250 126 W CA 0.769 58.118 57.345 0.007 0.000 1.261 126 W CB -0.215 29.259 29.460 0.024 0.000 1.157 126 W HN 0.376 nan 8.180 nan 0.000 0.473 127 D N 0.071 120.601 120.400 0.218 0.000 2.117 127 D HA -0.154 4.485 4.640 -0.001 0.000 0.197 127 D C 1.822 178.169 176.300 0.079 0.000 0.987 127 D CA 1.718 55.795 54.000 0.129 0.000 0.829 127 D CB -0.392 40.462 40.800 0.089 0.000 0.961 127 D HN 0.168 nan 8.370 nan 0.000 0.460 128 E N 0.535 120.761 120.200 0.042 0.000 2.072 128 E HA -0.037 4.313 4.350 -0.001 0.000 0.191 128 E C 2.005 178.621 176.600 0.026 0.000 0.985 128 E CA 1.113 57.523 56.400 0.016 0.000 0.801 128 E CB -0.386 29.303 29.700 -0.018 0.000 0.750 128 E HN 0.246 nan 8.360 nan 0.000 0.452 129 A N 1.189 124.033 122.820 0.040 0.000 1.933 129 A HA -0.089 4.230 4.320 -0.001 0.000 0.218 129 A C 2.380 180.009 177.584 0.074 0.000 1.175 129 A CA 1.824 53.884 52.037 0.038 0.000 0.628 129 A CB -0.868 18.148 19.000 0.026 0.000 0.814 129 A HN 0.286 nan 8.150 nan 0.000 0.444 130 A N -0.600 122.289 122.820 0.114 0.000 1.902 130 A HA -0.021 4.298 4.320 -0.001 0.000 0.217 130 A C 2.239 179.862 177.584 0.065 0.000 1.181 130 A CA 1.838 53.953 52.037 0.130 0.000 0.623 130 A CB -0.915 18.166 19.000 0.136 0.000 0.818 130 A HN 0.384 nan 8.150 nan 0.000 0.443 131 V N 1.017 120.952 119.914 0.035 0.000 2.358 131 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 131 V C 2.499 178.585 176.094 -0.012 0.000 1.047 131 V CA 2.117 64.411 62.300 -0.009 0.000 1.035 131 V CB -0.884 30.936 31.823 -0.005 0.000 0.658 131 V HN 0.751 nan 8.190 nan 0.000 0.452 132 N N 0.152 118.865 118.700 0.021 0.000 2.142 132 N HA -0.123 4.617 4.740 -0.001 0.000 0.186 132 N C 1.938 177.502 175.510 0.091 0.000 1.023 132 N CA 1.309 54.379 53.050 0.033 0.000 0.852 132 N CB -0.059 38.449 38.487 0.035 0.000 0.998 132 N HN 0.411 nan 8.380 nan 0.000 0.424 133 L N 0.945 122.265 121.223 0.161 0.000 2.127 133 L HA -0.138 4.201 4.340 -0.001 0.000 0.211 133 L C 2.448 179.521 176.870 0.338 0.000 1.089 133 L CA 1.205 56.258 54.840 0.355 0.000 0.757 133 L CB -0.344 41.956 42.059 0.402 0.000 0.899 133 L HN 0.198 nan 8.230 nan 0.000 0.434 134 A N -0.635 122.182 122.820 -0.004 0.000 2.168 134 A HA -0.104 4.215 4.320 -0.001 0.000 0.215 134 A C 1.280 178.695 177.584 -0.281 0.000 1.152 134 A CA 0.761 52.499 52.037 -0.498 0.000 0.716 134 A CB -0.246 18.207 19.000 -0.911 0.000 0.794 134 A HN 0.271 nan 8.150 nan 0.000 0.465 135 K N 1.709 122.080 120.400 -0.048 0.000 2.518 135 K HA 0.267 4.586 4.320 -0.001 0.000 0.244 135 K C -0.690 175.946 176.600 0.061 0.000 1.232 135 K CA 0.160 56.449 56.287 0.002 0.000 1.189 135 K CB 0.002 32.493 32.500 -0.015 0.000 1.737 135 K HN 0.482 nan 8.250 nan 0.000 0.333 136 S N -1.129 114.668 115.700 0.162 0.000 2.550 136 S HA 0.283 4.752 4.470 -0.001 0.000 0.270 136 S C 0.541 175.303 174.600 0.270 0.000 1.145 136 S CA -1.162 57.161 58.200 0.205 0.000 0.852 136 S CB 2.024 65.491 63.200 0.445 0.000 1.119 136 S HN 0.470 nan 8.310 nan 0.000 0.465 137 R N -0.064 120.567 120.500 0.219 0.000 2.091 137 R HA -0.146 4.193 4.340 -0.001 0.000 0.238 137 R C 1.854 178.338 176.300 0.307 0.000 1.136 137 R CA 2.164 58.391 56.100 0.211 0.000 0.959 137 R CB -0.508 29.891 30.300 0.164 0.000 0.856 137 R HN 0.804 nan 8.270 nan 0.000 0.437 138 W N 0.751 122.182 121.300 0.218 0.000 2.302 138 W HA -0.341 4.319 4.660 0.000 0.000 0.320 138 W C 1.927 178.572 176.519 0.209 0.000 1.241 138 W CA 2.164 59.653 57.345 0.239 0.000 1.264 138 W CB -1.083 28.593 29.460 0.361 0.000 1.154 138 W HN 0.226 nan 8.180 nan 0.000 0.483 139 Y N 1.428 121.744 120.300 0.027 0.000 2.145 139 Y HA -0.239 4.310 4.550 -0.001 0.000 0.286 139 Y C 2.263 178.081 175.900 -0.137 0.000 1.145 139 Y CA 2.759 60.704 58.100 -0.259 0.000 1.148 139 Y CB -1.017 37.406 38.460 -0.062 0.000 0.981 139 Y HN 0.039 nan 8.280 nan 0.000 0.507 140 N N -0.634 118.126 118.700 0.100 0.000 2.188 140 N HA -0.181 4.558 4.740 -0.001 0.000 0.184 140 N C 1.678 177.144 175.510 -0.073 0.000 1.018 140 N CA 1.345 54.401 53.050 0.011 0.000 0.858 140 N CB -0.086 38.462 38.487 0.102 0.000 0.989 140 N HN 0.319 nan 8.380 nan 0.000 0.426 141 Q N -0.474 119.307 119.800 -0.033 0.000 2.096 141 Q HA 0.047 4.387 4.340 -0.001 0.000 0.197 141 Q C 0.509 176.452 176.000 -0.096 0.000 0.964 141 Q CA 1.130 56.912 55.803 -0.034 0.000 0.838 141 Q CB -0.201 28.561 28.738 0.040 0.000 0.906 141 Q HN 0.439 nan 8.270 nan 0.000 0.444 142 T N -1.828 112.622 114.554 -0.174 0.000 3.466 142 T HA 0.297 4.646 4.350 -0.001 0.000 0.297 142 T C -2.268 172.194 174.700 -0.396 0.000 1.640 142 T CA -1.550 60.423 62.100 -0.212 0.000 1.631 142 T CB 1.295 70.091 68.868 -0.119 0.000 0.928 142 T HN -0.063 nan 8.240 nan 0.000 0.688 143 P HA -0.116 nan 4.420 nan 0.000 0.216 143 P C 1.127 178.135 177.300 -0.486 0.000 1.153 143 P CA 1.152 63.836 63.100 -0.693 0.000 0.848 143 P CB 0.119 31.427 31.700 -0.654 0.000 0.787 144 N N -0.457 118.064 118.700 -0.298 0.000 2.142 144 N HA -0.127 4.612 4.740 -0.001 0.000 0.186 144 N C 2.171 177.568 175.510 -0.188 0.000 1.023 144 N CA 0.541 53.468 53.050 -0.206 0.000 0.852 144 N CB -0.305 38.095 38.487 -0.144 0.000 0.998 144 N HN 0.088 nan 8.380 nan 0.000 0.424 145 R N 1.253 121.649 120.500 -0.172 0.000 2.066 145 R HA -0.033 4.306 4.340 -0.001 0.000 0.232 145 R C 2.183 178.401 176.300 -0.136 0.000 1.131 145 R CA 1.293 57.338 56.100 -0.092 0.000 0.955 145 R CB -0.231 30.075 30.300 0.009 0.000 0.851 145 R HN 0.145 nan 8.270 nan 0.000 0.432 146 A N 1.512 124.079 122.820 -0.421 0.000 1.883 146 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 146 A C 2.075 179.515 177.584 -0.239 0.000 1.186 146 A CA 1.789 53.366 52.037 -0.766 0.000 0.624 146 A CB -0.461 17.665 19.000 -1.458 0.000 0.822 146 A HN 0.379 nan 8.150 nan 0.000 0.444 147 K N -0.794 119.512 120.400 -0.157 0.000 2.063 147 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 147 K C 2.365 178.962 176.600 -0.005 0.000 1.048 147 K CA 1.557 57.846 56.287 0.003 0.000 0.928 147 K CB -0.188 32.291 32.500 -0.036 0.000 0.713 147 K HN 0.420 nan 8.250 nan 0.000 0.442 148 R N 0.205 120.661 120.500 -0.074 0.000 2.081 148 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 148 R C 2.298 178.629 176.300 0.053 0.000 1.131 148 R CA 1.349 57.371 56.100 -0.130 0.000 0.960 148 R CB -0.404 29.666 30.300 -0.385 0.000 0.856 148 R HN 0.037 nan 8.270 nan 0.000 0.436 149 V N 1.359 121.368 119.914 0.158 0.000 2.307 149 V HA -0.221 3.899 4.120 -0.001 0.000 0.245 149 V C 2.293 178.501 176.094 0.190 0.000 1.045 149 V CA 1.637 64.062 62.300 0.208 0.000 1.024 149 V CB -0.380 31.689 31.823 0.410 0.000 0.651 149 V HN 0.249 nan 8.190 nan 0.000 0.449 150 I N 0.070 120.829 120.570 0.314 0.000 2.208 150 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 150 I C 2.564 178.814 176.117 0.221 0.000 1.097 150 I CA 1.957 63.472 61.300 0.360 0.000 1.363 150 I CB -0.583 37.593 38.000 0.294 0.000 1.051 150 I HN 0.306 nan 8.210 nan 0.000 0.413 151 T N -0.113 114.512 114.554 0.119 0.000 2.788 151 T HA -0.169 4.180 4.350 -0.001 0.000 0.268 151 T C 1.870 176.574 174.700 0.007 0.000 1.044 151 T CA 1.976 64.110 62.100 0.057 0.000 1.139 151 T CB -0.315 68.567 68.868 0.023 0.000 0.867 151 T HN 0.400 nan 8.240 nan 0.000 0.454 152 T N 1.340 115.881 114.554 -0.022 0.000 2.746 152 T HA -0.013 4.337 4.350 -0.001 0.000 0.267 152 T C 1.584 176.141 174.700 -0.238 0.000 1.039 152 T CA 1.068 63.064 62.100 -0.173 0.000 1.142 152 T CB -0.504 68.240 68.868 -0.207 0.000 0.866 152 T HN 0.408 nan 8.240 nan 0.000 0.444 153 F N 0.778 120.664 119.950 -0.107 0.000 2.259 153 F HA 0.063 4.590 4.527 -0.000 0.000 0.298 153 F C 2.788 178.442 175.800 -0.242 0.000 1.088 153 F CA 0.519 58.421 58.000 -0.164 0.000 1.358 153 F CB -0.041 38.969 39.000 0.017 0.000 1.040 153 F HN -0.048 nan 8.300 nan 0.000 0.505 154 R N 0.167 120.724 120.500 0.095 0.000 2.070 154 R HA -0.162 4.177 4.340 -0.001 0.000 0.233 154 R C 2.269 178.501 176.300 -0.113 0.000 1.137 154 R CA 2.149 58.283 56.100 0.057 0.000 0.945 154 R CB -0.455 29.901 30.300 0.095 0.000 0.845 154 R HN 0.338 nan 8.270 nan 0.000 0.430 155 T N -4.487 109.974 114.554 -0.156 0.000 3.040 155 T HA 0.175 4.524 4.350 -0.001 0.000 0.252 155 T C 1.293 175.813 174.700 -0.299 0.000 1.064 155 T CA 0.644 62.635 62.100 -0.183 0.000 1.110 155 T CB 0.595 69.402 68.868 -0.102 0.000 0.921 155 T HN 0.413 nan 8.240 nan 0.000 0.480 156 G N 1.699 110.265 108.800 -0.390 0.000 2.147 156 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.244 156 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.244 156 G C 0.222 174.889 174.900 -0.388 0.000 1.005 156 G CA 0.762 45.598 45.100 -0.440 0.000 0.713 156 G HN 1.292 nan 8.290 nan 0.000 0.515 157 T N -4.622 109.725 114.554 -0.344 0.000 2.864 157 T HA 0.587 4.936 4.350 -0.001 0.000 0.289 157 T C 0.277 174.803 174.700 -0.290 0.000 1.082 157 T CA -0.545 61.382 62.100 -0.289 0.000 1.009 157 T CB 1.318 70.128 68.868 -0.096 0.000 1.234 157 T HN 0.323 nan 8.240 nan 0.000 0.526 158 W N 0.423 121.724 121.300 0.001 0.000 3.325 158 W HA 0.255 4.915 4.660 -0.001 0.000 0.370 158 W C 0.837 177.411 176.519 0.092 0.000 1.169 158 W CA -0.599 56.782 57.345 0.060 0.000 1.874 158 W CB 0.036 29.514 29.460 0.031 0.000 1.076 158 W HN 0.729 nan 8.180 nan 0.000 0.684 159 D N 0.926 121.452 120.400 0.211 0.000 2.158 159 D HA -0.228 4.411 4.640 -0.001 0.000 0.197 159 D C 2.211 178.580 176.300 0.114 0.000 0.995 159 D CA 1.766 55.849 54.000 0.138 0.000 0.846 159 D CB -0.524 40.313 40.800 0.062 0.000 0.941 159 D HN 0.218 nan 8.370 nan 0.000 0.456 160 A N -0.662 122.216 122.820 0.098 0.000 2.121 160 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 160 A C 1.304 178.757 177.584 -0.219 0.000 1.154 160 A CA 0.815 52.807 52.037 -0.076 0.000 0.679 160 A CB -0.492 18.421 19.000 -0.145 0.000 0.795 160 A HN 0.291 nan 8.150 nan 0.000 0.458 161 Y N -1.148 119.218 120.300 0.111 0.000 2.467 161 Y HA 0.208 4.757 4.550 -0.002 0.000 0.250 161 Y C 1.815 177.742 175.900 0.045 0.000 1.155 161 Y CA 0.147 58.297 58.100 0.083 0.000 1.249 161 Y CB 0.430 38.960 38.460 0.117 0.000 1.146 161 Y HN 0.156 nan 8.280 nan 0.000 0.524 162 K N -0.029 120.471 120.400 0.167 0.000 2.459 162 K HA -0.037 4.282 4.320 -0.001 0.000 0.193 162 K C 1.048 177.678 176.600 0.051 0.000 1.030 162 K CA 0.435 56.783 56.287 0.102 0.000 1.026 162 K CB 0.096 32.660 32.500 0.106 0.000 0.809 162 K HN 0.225 nan 8.250 nan 0.000 0.504 163 N N 0.211 118.932 118.700 0.035 0.000 2.135 163 N HA -0.045 4.694 4.740 -0.001 0.000 0.186 163 N C 0.304 175.818 175.510 0.006 0.000 1.027 163 N CA 0.812 53.866 53.050 0.007 0.000 0.849 163 N CB 0.050 38.525 38.487 -0.021 0.000 1.002 163 N HN -0.063 nan 8.380 nan 0.000 0.425 164 L N 0.000 121.231 121.223 0.013 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.850 54.840 0.016 0.000 0.813 164 L CB 0.000 42.066 42.059 0.012 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502