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 1l49_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCVLI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TSFRTGTWDA 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 0.000 175.796 176.300 -0.840 0.000 1.140 1 M CA 0.000 54.799 55.300 -0.835 0.000 0.988 1 M CB 0.000 31.672 32.600 -1.547 0.000 1.302 2 N N 2.725 121.061 118.700 -0.607 0.000 2.571 2 N HA 0.536 5.275 4.740 -0.001 0.000 0.273 2 N C 0.058 175.402 175.510 -0.278 0.000 1.340 2 N CA -0.882 51.983 53.050 -0.309 0.000 0.789 2 N CB 0.572 39.016 38.487 -0.072 0.000 1.514 2 N HN 0.621 nan 8.380 nan 0.000 0.499 3 I N -0.210 120.280 120.570 -0.133 0.000 2.185 3 I HA -0.137 4.032 4.170 -0.001 0.000 0.246 3 I C 1.156 177.063 176.117 -0.350 0.000 1.088 3 I CA 1.499 62.658 61.300 -0.235 0.000 1.347 3 I CB -0.599 37.227 38.000 -0.291 0.000 1.041 3 I HN 0.638 nan 8.210 nan 0.000 0.415 4 F N 0.782 120.624 119.950 -0.181 0.000 2.113 4 F HA -0.162 4.364 4.527 -0.001 0.000 0.297 4 F C 2.520 178.339 175.800 0.032 0.000 1.103 4 F CA 1.791 59.712 58.000 -0.131 0.000 1.248 4 F CB -0.681 38.205 39.000 -0.190 0.000 0.999 4 F HN 0.116 nan 8.300 nan 0.000 0.475 5 E N -0.182 120.072 120.200 0.089 0.000 2.072 5 E HA -0.249 4.100 4.350 -0.001 0.000 0.191 5 E C 2.223 178.770 176.600 -0.088 0.000 0.985 5 E CA 1.227 57.622 56.400 -0.009 0.000 0.801 5 E CB -0.257 29.363 29.700 -0.133 0.000 0.750 5 E HN 0.400 nan 8.360 nan 0.000 0.452 6 M N 0.603 120.062 119.600 -0.236 0.000 2.086 6 M HA -0.177 4.302 4.480 -0.001 0.000 0.261 6 M C 2.054 178.268 176.300 -0.143 0.000 1.067 6 M CA 1.501 56.583 55.300 -0.363 0.000 1.116 6 M CB 0.029 32.338 32.600 -0.486 0.000 1.348 6 M HN 0.127 nan 8.290 nan 0.000 0.407 7 L N -0.432 120.730 121.223 -0.101 0.000 2.217 7 L HA -0.160 4.179 4.340 -0.001 0.000 0.211 7 L C 2.547 179.389 176.870 -0.046 0.000 1.107 7 L CA 0.842 55.630 54.840 -0.088 0.000 0.783 7 L CB -0.543 41.383 42.059 -0.221 0.000 0.919 7 L HN 0.322 nan 8.230 nan 0.000 0.442 8 R N 0.827 121.348 120.500 0.036 0.000 2.120 8 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 8 R C 2.008 178.302 176.300 -0.011 0.000 1.123 8 R CA 1.458 57.535 56.100 -0.038 0.000 0.975 8 R CB -0.369 29.960 30.300 0.049 0.000 0.866 8 R HN 0.274 nan 8.270 nan 0.000 0.446 9 I N 0.324 120.919 120.570 0.042 0.000 2.233 9 I HA -0.217 3.952 4.170 -0.001 0.000 0.243 9 I C 1.391 177.564 176.117 0.094 0.000 1.093 9 I CA 1.417 62.770 61.300 0.088 0.000 1.380 9 I CB -0.232 37.882 38.000 0.191 0.000 1.067 9 I HN 0.185 nan 8.210 nan 0.000 0.413 10 D N 0.324 120.800 120.400 0.127 0.000 2.183 10 D HA -0.116 4.523 4.640 -0.001 0.000 0.203 10 D C 2.052 178.398 176.300 0.078 0.000 0.969 10 D CA 1.023 55.097 54.000 0.124 0.000 0.842 10 D CB -0.008 40.897 40.800 0.174 0.000 0.957 10 D HN 0.311 nan 8.370 nan 0.000 0.484 11 E N -0.026 120.199 120.200 0.042 0.000 2.364 11 E HA 0.227 4.576 4.350 -0.001 0.000 0.196 11 E C 1.307 177.915 176.600 0.015 0.000 0.990 11 E CA 0.422 56.859 56.400 0.061 0.000 0.886 11 E CB 0.779 30.512 29.700 0.054 0.000 0.866 11 E HN 0.182 nan 8.360 nan 0.000 0.493 12 G N 1.591 110.370 108.800 -0.034 0.000 2.782 12 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.228 12 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.228 12 G C -0.934 173.913 174.900 -0.089 0.000 1.372 12 G CA -0.141 44.920 45.100 -0.065 0.000 0.862 12 G HN 0.186 nan 8.290 nan 0.000 0.547 13 L N -0.490 120.678 121.223 -0.091 0.000 2.409 13 L HA 0.946 5.285 4.340 -0.001 0.000 0.272 13 L C -0.148 176.676 176.870 -0.076 0.000 0.980 13 L CA -0.759 54.038 54.840 -0.072 0.000 0.826 13 L CB 1.946 43.969 42.059 -0.060 0.000 1.268 13 L HN 0.806 nan 8.230 nan 0.000 0.407 14 R N 4.781 125.260 120.500 -0.036 0.000 2.514 14 R HA 0.482 4.821 4.340 -0.001 0.000 0.296 14 R C -0.028 176.318 176.300 0.076 0.000 1.012 14 R CA -0.516 55.559 56.100 -0.041 0.000 0.897 14 R CB 1.716 31.862 30.300 -0.257 0.000 1.184 14 R HN 0.758 nan 8.270 nan 0.000 0.440 15 L N 1.729 122.983 121.223 0.052 0.000 2.592 15 L HA 0.226 4.565 4.340 -0.001 0.000 0.227 15 L C 0.356 177.274 176.870 0.080 0.000 1.127 15 L CA 0.315 55.193 54.840 0.063 0.000 0.884 15 L CB -0.068 42.011 42.059 0.034 0.000 1.065 15 L HN 0.312 nan 8.230 nan 0.000 0.457 16 K N 0.692 121.158 120.400 0.111 0.000 2.318 16 K HA 0.455 4.774 4.320 -0.001 0.000 0.249 16 K C -0.306 176.415 176.600 0.202 0.000 0.942 16 K CA -0.586 55.772 56.287 0.117 0.000 0.808 16 K CB 1.537 34.088 32.500 0.086 0.000 1.189 16 K HN -0.121 nan 8.250 nan 0.000 0.428 17 I N 5.142 125.804 120.570 0.153 0.000 2.845 17 I HA -0.016 4.153 4.170 -0.001 0.000 0.296 17 I C -0.122 176.165 176.117 0.283 0.000 1.216 17 I CA 0.537 61.938 61.300 0.168 0.000 1.438 17 I CB -0.189 37.846 38.000 0.058 0.000 1.342 17 I HN 0.666 nan 8.210 nan 0.000 0.577 18 Y N 3.984 124.389 120.300 0.176 0.000 2.677 18 Y HA 0.628 5.178 4.550 -0.002 0.000 0.334 18 Y C -1.175 174.826 175.900 0.168 0.000 1.154 18 Y CA -1.551 56.644 58.100 0.158 0.000 1.070 18 Y CB 0.999 39.513 38.460 0.088 0.000 1.294 18 Y HN 0.255 nan 8.280 nan 0.000 0.475 19 K N 2.319 122.822 120.400 0.170 0.000 2.183 19 K HA 0.194 4.513 4.320 -0.001 0.000 0.274 19 K C -0.827 175.806 176.600 0.055 0.000 1.009 19 K CA -0.803 55.452 56.287 -0.054 0.000 0.888 19 K CB 1.069 33.497 32.500 -0.120 0.000 1.078 19 K HN 0.823 nan 8.250 nan 0.000 0.459 20 D N 0.693 121.042 120.400 -0.086 0.000 2.376 20 D HA -0.078 4.561 4.640 -0.001 0.000 0.268 20 D C 1.061 177.365 176.300 0.006 0.000 1.252 20 D CA -0.159 53.866 54.000 0.043 0.000 1.041 20 D CB 0.020 40.828 40.800 0.013 0.000 1.109 20 D HN 0.420 nan 8.370 nan 0.000 0.552 21 T N -1.719 112.848 114.554 0.021 0.000 2.881 21 T HA -0.132 4.218 4.350 -0.001 0.000 0.270 21 T C 1.081 175.714 174.700 -0.112 0.000 1.068 21 T CA 1.123 63.210 62.100 -0.022 0.000 1.131 21 T CB -0.259 68.613 68.868 0.007 0.000 0.871 21 T HN 0.357 nan 8.240 nan 0.000 0.479 22 E N -0.010 120.061 120.200 -0.214 0.000 2.479 22 E HA 0.212 4.561 4.350 -0.001 0.000 0.193 22 E C 1.523 177.726 176.600 -0.662 0.000 1.049 22 E CA 0.558 56.705 56.400 -0.421 0.000 0.870 22 E CB 0.115 29.471 29.700 -0.574 0.000 0.944 22 E HN 0.664 nan 8.360 nan 0.000 0.492 23 G N 1.114 109.635 108.800 -0.466 0.000 2.157 23 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.248 23 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.248 23 G C 0.027 174.660 174.900 -0.445 0.000 0.979 23 G CA 0.060 44.913 45.100 -0.413 0.000 0.650 23 G HN 0.318 nan 8.290 nan 0.000 0.529 24 Y N -0.611 119.556 120.300 -0.221 0.000 2.307 24 Y HA 0.548 5.097 4.550 -0.002 0.000 0.324 24 Y C 1.001 176.698 175.900 -0.338 0.000 1.238 24 Y CA -1.296 56.635 58.100 -0.282 0.000 1.280 24 Y CB 0.659 39.027 38.460 -0.154 0.000 1.248 24 Y HN 0.144 nan 8.280 nan 0.000 0.508 25 Y N 1.586 121.934 120.300 0.080 0.000 2.569 25 Y HA 0.140 4.689 4.550 -0.002 0.000 0.332 25 Y C 0.367 176.175 175.900 -0.153 0.000 1.120 25 Y CA 0.181 58.245 58.100 -0.061 0.000 1.416 25 Y CB 0.352 38.797 38.460 -0.024 0.000 1.210 25 Y HN 0.528 nan 8.280 nan 0.000 0.528 26 T N 4.876 119.312 114.554 -0.196 0.000 2.883 26 T HA 0.689 5.039 4.350 -0.001 0.000 0.296 26 T C -1.200 173.303 174.700 -0.329 0.000 1.117 26 T CA -0.737 61.141 62.100 -0.370 0.000 1.006 26 T CB 2.154 70.623 68.868 -0.664 0.000 1.191 26 T HN 0.508 nan 8.240 nan 0.000 0.508 27 I N -0.360 120.206 120.570 -0.007 0.000 3.004 27 I HA 0.560 4.729 4.170 -0.001 0.000 0.305 27 I C 0.723 177.012 176.117 0.287 0.000 1.312 27 I CA 0.233 61.658 61.300 0.209 0.000 0.992 27 I CB 1.645 39.739 38.000 0.157 0.000 1.282 27 I HN 0.885 nan 8.210 nan 0.000 0.449 28 G N 4.830 113.786 108.800 0.260 0.000 2.629 28 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.313 28 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.313 28 G C -0.032 174.951 174.900 0.139 0.000 1.217 28 G CA 0.563 45.758 45.100 0.158 0.000 0.994 28 G HN 0.720 nan 8.290 nan 0.000 0.549 29 I N 2.503 123.103 120.570 0.049 0.000 2.317 29 I HA 0.492 4.661 4.170 -0.001 0.000 0.286 29 I C 1.385 177.597 176.117 0.159 0.000 1.119 29 I CA 0.785 62.031 61.300 -0.089 0.000 1.228 29 I CB 0.453 38.032 38.000 -0.701 0.000 1.476 29 I HN 1.684 nan 8.210 nan 0.000 0.514 30 G N 3.232 112.195 108.800 0.272 0.000 2.203 30 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.263 30 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.263 30 G C 0.240 175.274 174.900 0.223 0.000 1.012 30 G CA 0.159 45.456 45.100 0.329 0.000 0.749 30 G HN 0.770 nan 8.290 nan 0.000 0.512 31 H N -0.365 118.783 119.070 0.130 0.000 3.004 31 H HA 0.494 5.050 4.556 -0.002 0.000 0.267 31 H C 0.774 176.096 175.328 -0.010 0.000 1.165 31 H CA -0.732 55.346 56.048 0.049 0.000 1.450 31 H CB 0.251 30.062 29.762 0.082 0.000 1.488 31 H HN 0.368 nan 8.280 nan 0.000 0.478 32 L N 5.455 126.435 121.223 -0.404 0.000 2.499 32 L HA 0.034 4.373 4.340 -0.001 0.000 0.273 32 L C -0.121 176.556 176.870 -0.322 0.000 1.195 32 L CA 0.504 55.171 54.840 -0.290 0.000 0.882 32 L CB 0.327 42.246 42.059 -0.233 0.000 1.133 32 L HN 0.844 nan 8.230 nan 0.000 0.483 33 L N 2.909 124.071 121.223 -0.101 0.000 2.269 33 L HA 0.280 4.619 4.340 -0.001 0.000 0.200 33 L C 0.776 177.624 176.870 -0.038 0.000 1.069 33 L CA 0.624 55.455 54.840 -0.016 0.000 0.804 33 L CB -0.033 42.067 42.059 0.068 0.000 0.987 33 L HN 0.766 nan 8.230 nan 0.000 0.468 34 T N -1.710 112.830 114.554 -0.023 0.000 2.942 34 T HA 0.219 4.568 4.350 -0.001 0.000 0.327 34 T C -0.208 174.414 174.700 -0.129 0.000 1.360 34 T CA -0.636 61.431 62.100 -0.055 0.000 1.055 34 T CB 1.659 70.536 68.868 0.015 0.000 1.261 34 T HN -0.018 nan 8.240 nan 0.000 0.485 35 K N 1.225 121.452 120.400 -0.289 0.000 2.400 35 K HA 0.137 4.456 4.320 -0.001 0.000 0.194 35 K C 1.021 177.528 176.600 -0.154 0.000 1.033 35 K CA 0.010 55.951 56.287 -0.576 0.000 1.021 35 K CB 0.223 32.293 32.500 -0.716 0.000 0.808 35 K HN 0.532 nan 8.250 nan 0.000 0.505 36 S N 1.880 117.567 115.700 -0.021 0.000 2.560 36 S HA 0.076 4.545 4.470 -0.001 0.000 0.284 36 S C -1.822 172.891 174.600 0.188 0.000 1.327 36 S CA -1.252 56.991 58.200 0.071 0.000 1.055 36 S CB 0.800 64.033 63.200 0.054 0.000 0.868 36 S HN -0.080 nan 8.310 nan 0.000 0.506 37 P HA 0.072 nan 4.420 nan 0.000 0.237 37 P C 0.077 177.562 177.300 0.308 0.000 1.178 37 P CA 0.381 63.600 63.100 0.199 0.000 0.766 37 P CB 0.014 31.782 31.700 0.114 0.000 0.876 38 S N 0.263 116.097 115.700 0.224 0.000 2.430 38 S HA 0.186 4.655 4.470 -0.001 0.000 0.289 38 S C 1.044 175.631 174.600 -0.022 0.000 1.143 38 S CA -0.707 57.563 58.200 0.117 0.000 1.067 38 S CB -0.009 63.219 63.200 0.048 0.000 0.964 38 S HN -0.125 nan 8.310 nan 0.000 0.485 39 L N 6.114 127.242 121.223 -0.158 0.000 2.127 39 L HA -0.039 4.300 4.340 -0.001 0.000 0.211 39 L C 1.823 178.511 176.870 -0.302 0.000 1.089 39 L CA 1.863 56.391 54.840 -0.520 0.000 0.757 39 L CB -0.598 41.267 42.059 -0.323 0.000 0.899 39 L HN 0.657 nan 8.230 nan 0.000 0.434 40 N N 0.012 118.626 118.700 -0.143 0.000 2.171 40 N HA -0.069 4.670 4.740 -0.001 0.000 0.184 40 N C 1.867 177.326 175.510 -0.085 0.000 1.021 40 N CA 1.365 54.357 53.050 -0.096 0.000 0.854 40 N CB -0.317 38.141 38.487 -0.050 0.000 0.994 40 N HN 0.510 nan 8.380 nan 0.000 0.426 41 A N 1.330 124.112 122.820 -0.065 0.000 1.908 41 A HA -0.089 4.231 4.320 -0.001 0.000 0.218 41 A C 2.393 179.943 177.584 -0.058 0.000 1.181 41 A CA 2.094 54.108 52.037 -0.038 0.000 0.627 41 A CB -0.831 18.168 19.000 -0.002 0.000 0.818 41 A HN 0.327 nan 8.150 nan 0.000 0.445 42 A N -0.340 122.405 122.820 -0.125 0.000 1.877 42 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 42 A C 2.107 179.626 177.584 -0.108 0.000 1.186 42 A CA 1.921 53.873 52.037 -0.142 0.000 0.620 42 A CB -0.460 18.310 19.000 -0.383 0.000 0.822 42 A HN 0.543 nan 8.150 nan 0.000 0.443 43 K N -0.370 119.951 120.400 -0.132 0.000 2.209 43 K HA -0.087 4.232 4.320 -0.001 0.000 0.204 43 K C 2.383 178.957 176.600 -0.044 0.000 1.048 43 K CA 1.187 57.425 56.287 -0.081 0.000 0.940 43 K CB -0.130 32.317 32.500 -0.088 0.000 0.729 43 K HN 0.485 nan 8.250 nan 0.000 0.451 44 S N 0.897 116.572 115.700 -0.042 0.000 2.357 44 S HA -0.125 4.344 4.470 -0.001 0.000 0.221 44 S C 1.786 176.380 174.600 -0.011 0.000 1.031 44 S CA 1.027 59.212 58.200 -0.024 0.000 0.982 44 S CB -0.022 63.164 63.200 -0.023 0.000 0.853 44 S HN 0.182 nan 8.310 nan 0.000 0.458 45 E N 0.962 121.157 120.200 -0.008 0.000 2.110 45 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 45 E C 2.092 178.708 176.600 0.026 0.000 0.988 45 E CA 0.838 57.245 56.400 0.013 0.000 0.804 45 E CB -0.633 29.079 29.700 0.020 0.000 0.745 45 E HN 0.481 nan 8.360 nan 0.000 0.458 46 L N 1.984 123.217 121.223 0.017 0.000 1.989 46 L HA -0.190 4.149 4.340 -0.001 0.000 0.211 46 L C 1.572 178.446 176.870 0.006 0.000 1.071 46 L CA 1.999 56.850 54.840 0.020 0.000 0.749 46 L CB -0.545 41.520 42.059 0.010 0.000 0.890 46 L HN -0.086 nan 8.230 nan 0.000 0.431 47 D N -0.412 119.987 120.400 -0.002 0.000 2.144 47 D HA -0.227 4.412 4.640 -0.001 0.000 0.199 47 D C 2.129 178.428 176.300 -0.001 0.000 0.984 47 D CA 1.475 55.473 54.000 -0.004 0.000 0.834 47 D CB -0.095 40.701 40.800 -0.007 0.000 0.955 47 D HN 0.470 nan 8.370 nan 0.000 0.465 48 K N 0.728 121.129 120.400 0.002 0.000 2.057 48 K HA -0.043 4.276 4.320 -0.001 0.000 0.206 48 K C 1.950 178.554 176.600 0.007 0.000 1.050 48 K CA 1.280 57.570 56.287 0.005 0.000 0.935 48 K CB -0.019 32.486 32.500 0.008 0.000 0.715 48 K HN 0.010 nan 8.250 nan 0.000 0.439 49 A N 0.869 123.696 122.820 0.011 0.000 1.969 49 A HA -0.042 4.277 4.320 -0.001 0.000 0.218 49 A C 1.906 179.476 177.584 -0.024 0.000 1.169 49 A CA 1.003 53.040 52.037 -0.001 0.000 0.635 49 A CB -0.230 18.772 19.000 0.003 0.000 0.810 49 A HN 0.320 nan 8.150 nan 0.000 0.445 50 I N -1.766 118.793 120.570 -0.019 0.000 3.035 50 I HA 0.148 4.317 4.170 -0.001 0.000 0.271 50 I C 1.789 177.900 176.117 -0.010 0.000 1.190 50 I CA 1.293 62.581 61.300 -0.019 0.000 1.472 50 I CB -1.251 36.739 38.000 -0.015 0.000 1.116 50 I HN 0.504 nan 8.210 nan 0.000 0.443 51 G N 2.659 111.456 108.800 -0.006 0.000 2.132 51 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.228 51 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.228 51 G C 0.385 175.283 174.900 -0.003 0.000 1.000 51 G CA 0.423 45.521 45.100 -0.004 0.000 0.693 51 G HN 0.585 nan 8.290 nan 0.000 0.515 52 R N -1.872 118.626 120.500 -0.004 0.000 2.752 52 R HA 0.570 4.909 4.340 -0.001 0.000 0.271 52 R C -1.232 175.066 176.300 -0.004 0.000 1.026 52 R CA -1.009 55.089 56.100 -0.003 0.000 0.901 52 R CB 0.301 30.600 30.300 -0.002 0.000 1.243 52 R HN -0.004 nan 8.270 nan 0.000 0.463 53 N N 0.042 118.740 118.700 -0.004 0.000 2.415 53 N HA 0.216 4.955 4.740 -0.001 0.000 0.246 53 N C -0.326 175.181 175.510 -0.004 0.000 1.078 53 N CA -0.275 52.773 53.050 -0.005 0.000 0.942 53 N CB 0.813 39.297 38.487 -0.005 0.000 1.140 53 N HN 0.528 nan 8.380 nan 0.000 0.501 54 C N 1.432 120.729 119.300 -0.004 0.000 2.791 54 C HA 0.255 4.715 4.460 -0.001 0.000 0.288 54 C C 1.029 176.018 174.990 -0.002 0.000 1.271 54 C CA -0.378 58.639 59.018 -0.001 0.000 1.726 54 C CB -1.435 26.305 27.740 0.001 0.000 2.145 54 C HN 0.946 nan 8.230 nan 0.000 0.572 55 N N 0.383 119.078 118.700 -0.007 0.000 2.727 55 N HA -0.137 4.602 4.740 -0.001 0.000 0.249 55 N C 0.741 176.247 175.510 -0.007 0.000 1.048 55 N CA 1.387 54.431 53.050 -0.010 0.000 0.714 55 N CB -1.302 37.181 38.487 -0.005 0.000 0.959 55 N HN 0.925 nan 8.380 nan 0.000 0.544 56 G N -2.598 106.196 108.800 -0.009 0.000 2.168 56 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.263 56 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.263 56 G C -0.045 174.868 174.900 0.021 0.000 0.977 56 G CA 0.518 45.617 45.100 -0.002 0.000 0.659 56 G HN 0.989 nan 8.290 nan 0.000 0.533 57 V N 1.474 121.399 119.914 0.019 0.000 2.709 57 V HA 0.796 4.915 4.120 -0.001 0.000 0.308 57 V C 0.402 176.511 176.094 0.024 0.000 1.062 57 V CA -0.402 61.915 62.300 0.028 0.000 0.901 57 V CB 2.004 33.840 31.823 0.021 0.000 1.003 57 V HN 0.762 nan 8.190 nan 0.000 0.425 58 I N 0.788 121.377 120.570 0.031 0.000 3.108 58 I HA 0.901 5.071 4.170 -0.001 0.000 0.312 58 I C 0.182 176.312 176.117 0.023 0.000 1.095 58 I CA -0.597 60.717 61.300 0.024 0.000 1.000 58 I CB 2.573 40.587 38.000 0.025 0.000 1.229 58 I HN 0.672 nan 8.210 nan 0.000 0.454 59 T N -0.861 113.704 114.554 0.018 0.000 2.881 59 T HA 0.331 4.680 4.350 -0.001 0.000 0.278 59 T C 0.742 175.454 174.700 0.020 0.000 0.982 59 T CA -0.452 61.658 62.100 0.016 0.000 0.989 59 T CB 1.793 70.668 68.868 0.011 0.000 1.058 59 T HN 0.888 nan 8.240 nan 0.000 0.529 60 K N 0.337 120.748 120.400 0.017 0.000 2.032 60 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 60 K C 1.655 178.272 176.600 0.028 0.000 1.048 60 K CA 2.066 58.365 56.287 0.021 0.000 0.927 60 K CB -0.465 32.044 32.500 0.014 0.000 0.712 60 K HN 0.711 nan 8.250 nan 0.000 0.441 61 D N 0.245 120.657 120.400 0.021 0.000 2.123 61 D HA -0.160 4.479 4.640 -0.001 0.000 0.196 61 D C 1.659 177.976 176.300 0.028 0.000 0.992 61 D CA 1.520 55.532 54.000 0.021 0.000 0.833 61 D CB 0.097 40.904 40.800 0.010 0.000 0.954 61 D HN 0.332 nan 8.370 nan 0.000 0.455 62 E N 0.046 120.259 120.200 0.022 0.000 2.077 62 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 62 E C 2.127 178.745 176.600 0.030 0.000 0.989 62 E CA 0.907 57.318 56.400 0.018 0.000 0.800 62 E CB -0.099 29.606 29.700 0.009 0.000 0.746 62 E HN 0.255 nan 8.360 nan 0.000 0.452 63 A N 1.251 124.097 122.820 0.044 0.000 1.933 63 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 63 A C 1.902 179.562 177.584 0.127 0.000 1.175 63 A CA 1.557 53.633 52.037 0.065 0.000 0.628 63 A CB -0.364 18.668 19.000 0.053 0.000 0.814 63 A HN 0.155 nan 8.150 nan 0.000 0.444 64 E N -0.754 119.523 120.200 0.129 0.000 2.152 64 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 64 E C 2.039 178.752 176.600 0.188 0.000 0.983 64 E CA 1.137 57.660 56.400 0.205 0.000 0.818 64 E CB -0.038 29.738 29.700 0.127 0.000 0.758 64 E HN 0.680 nan 8.360 nan 0.000 0.467 65 K N 0.917 121.381 120.400 0.107 0.000 2.025 65 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 65 K C 2.006 178.669 176.600 0.106 0.000 1.049 65 K CA 0.857 57.191 56.287 0.078 0.000 0.933 65 K CB -0.012 32.509 32.500 0.035 0.000 0.714 65 K HN 0.072 nan 8.250 nan 0.000 0.438 66 L N 0.329 121.604 121.223 0.086 0.000 2.079 66 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 66 L C 2.387 179.420 176.870 0.272 0.000 1.081 66 L CA 1.357 56.227 54.840 0.051 0.000 0.752 66 L CB -0.424 41.559 42.059 -0.126 0.000 0.896 66 L HN 0.286 nan 8.230 nan 0.000 0.433 67 F N 0.988 121.035 119.950 0.161 0.000 2.102 67 F HA -0.269 4.258 4.527 -0.001 0.000 0.298 67 F C 2.228 178.224 175.800 0.327 0.000 1.105 67 F CA 1.617 59.784 58.000 0.278 0.000 1.239 67 F CB -0.031 39.119 39.000 0.250 0.000 0.991 67 F HN 0.162 nan 8.300 nan 0.000 0.474 68 N N -0.022 118.843 118.700 0.274 0.000 2.069 68 N HA -0.261 4.478 4.740 -0.001 0.000 0.191 68 N C 1.637 177.245 175.510 0.163 0.000 1.031 68 N CA 1.751 54.904 53.050 0.173 0.000 0.852 68 N CB -0.212 38.311 38.487 0.061 0.000 1.018 68 N HN 0.453 nan 8.380 nan 0.000 0.423 69 Q N 0.361 120.256 119.800 0.158 0.000 2.084 69 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 69 Q C 1.103 177.198 176.000 0.157 0.000 0.978 69 Q CA 1.134 57.015 55.803 0.130 0.000 0.844 69 Q CB 0.032 28.831 28.738 0.102 0.000 0.898 69 Q HN 0.396 nan 8.270 nan 0.000 0.426 70 D N -0.008 120.543 120.400 0.252 0.000 2.117 70 D HA -0.114 4.525 4.640 -0.001 0.000 0.197 70 D C 1.980 178.440 176.300 0.268 0.000 0.987 70 D CA 0.867 55.032 54.000 0.275 0.000 0.829 70 D CB -0.137 40.908 40.800 0.407 0.000 0.961 70 D HN 0.039 nan 8.370 nan 0.000 0.460 71 V N 0.925 120.978 119.914 0.232 0.000 2.307 71 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 71 V C 2.115 178.222 176.094 0.022 0.000 1.045 71 V CA 1.834 64.157 62.300 0.038 0.000 1.024 71 V CB -0.447 31.120 31.823 -0.426 0.000 0.651 71 V HN 0.098 nan 8.190 nan 0.000 0.449 72 D N 0.402 120.832 120.400 0.051 0.000 2.092 72 D HA -0.187 4.452 4.640 -0.001 0.000 0.193 72 D C 2.125 178.439 176.300 0.023 0.000 0.994 72 D CA 1.733 55.757 54.000 0.039 0.000 0.828 72 D CB -0.218 40.616 40.800 0.056 0.000 0.963 72 D HN 0.355 nan 8.370 nan 0.000 0.450 73 A N 0.278 123.122 122.820 0.040 0.000 1.978 73 A HA -0.021 4.298 4.320 -0.001 0.000 0.220 73 A C 2.333 179.917 177.584 0.000 0.000 1.170 73 A CA 2.294 54.342 52.037 0.018 0.000 0.636 73 A CB -1.027 17.989 19.000 0.026 0.000 0.810 73 A HN 0.355 nan 8.150 nan 0.000 0.448 74 A N -0.639 122.195 122.820 0.024 0.000 1.873 74 A HA 0.028 4.347 4.320 -0.001 0.000 0.215 74 A C 2.233 179.793 177.584 -0.041 0.000 1.186 74 A CA 1.699 53.745 52.037 0.014 0.000 0.616 74 A CB -0.928 18.134 19.000 0.104 0.000 0.823 74 A HN 0.376 nan 8.150 nan 0.000 0.442 75 V N 0.037 119.918 119.914 -0.055 0.000 2.295 75 V HA -0.282 3.838 4.120 -0.001 0.000 0.246 75 V C 2.660 178.659 176.094 -0.158 0.000 1.049 75 V CA 2.326 64.547 62.300 -0.132 0.000 1.024 75 V CB -0.822 30.948 31.823 -0.088 0.000 0.648 75 V HN 0.520 nan 8.190 nan 0.000 0.447 76 R N -0.021 120.427 120.500 -0.087 0.000 2.081 76 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 76 R C 2.477 178.729 176.300 -0.079 0.000 1.131 76 R CA 1.478 57.534 56.100 -0.073 0.000 0.960 76 R CB -0.874 29.404 30.300 -0.037 0.000 0.856 76 R HN 0.608 nan 8.270 nan 0.000 0.436 77 G N 1.180 109.939 108.800 -0.069 0.000 2.446 77 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.217 77 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.217 77 G C 1.440 176.289 174.900 -0.085 0.000 1.168 77 G CA 0.716 45.778 45.100 -0.064 0.000 0.771 77 G HN 0.179 nan 8.290 nan 0.000 0.551 78 I N 0.420 120.914 120.570 -0.128 0.000 2.208 78 I HA -0.154 4.015 4.170 -0.001 0.000 0.245 78 I C 2.640 178.656 176.117 -0.169 0.000 1.097 78 I CA 0.801 62.003 61.300 -0.164 0.000 1.363 78 I CB -0.151 37.664 38.000 -0.307 0.000 1.051 78 I HN 0.130 nan 8.210 nan 0.000 0.413 79 L N -0.154 120.949 121.223 -0.201 0.000 2.275 79 L HA -0.139 4.200 4.340 -0.001 0.000 0.215 79 L C 2.377 179.203 176.870 -0.073 0.000 1.119 79 L CA 1.058 55.810 54.840 -0.147 0.000 0.790 79 L CB -0.429 41.543 42.059 -0.145 0.000 0.919 79 L HN 0.179 nan 8.230 nan 0.000 0.443 80 R N -0.711 119.750 120.500 -0.064 0.000 2.312 80 R HA 0.071 4.411 4.340 -0.001 0.000 0.205 80 R C 0.577 176.859 176.300 -0.029 0.000 0.904 80 R CA -0.147 55.930 56.100 -0.038 0.000 1.052 80 R CB 0.164 30.443 30.300 -0.034 0.000 1.014 80 R HN 0.201 nan 8.270 nan 0.000 0.503 81 N N 0.497 119.176 118.700 -0.034 0.000 2.426 81 N HA 0.096 4.835 4.740 -0.001 0.000 0.275 81 N C 0.377 175.881 175.510 -0.010 0.000 1.019 81 N CA 0.082 53.119 53.050 -0.021 0.000 0.941 81 N CB 1.816 40.288 38.487 -0.025 0.000 1.123 81 N HN 0.005 nan 8.380 nan 0.000 0.486 82 A N 4.117 126.935 122.820 -0.003 0.000 2.070 82 A HA -0.117 4.202 4.320 -0.001 0.000 0.220 82 A C 1.838 179.428 177.584 0.010 0.000 1.159 82 A CA 1.415 53.454 52.037 0.004 0.000 0.656 82 A CB 0.006 19.008 19.000 0.003 0.000 0.800 82 A HN 0.742 nan 8.150 nan 0.000 0.453 83 K N -0.907 119.499 120.400 0.010 0.000 2.284 83 K HA 0.313 4.632 4.320 -0.001 0.000 0.198 83 K C 1.606 178.221 176.600 0.025 0.000 1.048 83 K CA 0.366 56.663 56.287 0.017 0.000 0.987 83 K CB -0.011 32.500 32.500 0.018 0.000 0.800 83 K HN 0.444 nan 8.250 nan 0.000 0.486 84 L N 0.333 121.569 121.223 0.021 0.000 2.168 84 L HA 0.026 4.365 4.340 -0.001 0.000 0.203 84 L C 2.315 179.224 176.870 0.065 0.000 1.078 84 L CA 0.751 55.613 54.840 0.036 0.000 0.780 84 L CB -0.307 41.758 42.059 0.009 0.000 0.939 84 L HN 0.075 nan 8.230 nan 0.000 0.451 85 K N 0.719 121.141 120.400 0.037 0.000 2.052 85 K HA -0.208 4.111 4.320 -0.001 0.000 0.215 85 K C -0.616 176.051 176.600 0.112 0.000 1.053 85 K CA 2.100 58.420 56.287 0.056 0.000 0.934 85 K CB -0.797 31.716 32.500 0.021 0.000 0.717 85 K HN 0.182 nan 8.250 nan 0.000 0.450 86 P HA -0.087 nan 4.420 nan 0.000 0.219 86 P C 1.372 178.721 177.300 0.083 0.000 1.150 86 P CA 0.906 64.048 63.100 0.070 0.000 0.814 86 P CB 0.043 31.767 31.700 0.041 0.000 0.787 87 V N -1.043 118.928 119.914 0.094 0.000 2.307 87 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 87 V C 2.480 178.656 176.094 0.136 0.000 1.045 87 V CA 1.598 63.954 62.300 0.094 0.000 1.024 87 V CB -1.536 30.334 31.823 0.078 0.000 0.651 87 V HN -0.009 nan 8.190 nan 0.000 0.449 88 Y N 1.505 121.829 120.300 0.040 0.000 2.128 88 Y HA -0.266 4.283 4.550 -0.003 0.000 0.284 88 Y C 2.403 178.330 175.900 0.044 0.000 1.154 88 Y CA 2.124 60.253 58.100 0.047 0.000 1.149 88 Y CB -0.263 38.218 38.460 0.035 0.000 0.976 88 Y HN 0.285 nan 8.280 nan 0.000 0.505 89 D N -0.754 119.770 120.400 0.206 0.000 2.218 89 D HA -0.158 4.481 4.640 -0.001 0.000 0.204 89 D C 2.327 178.643 176.300 0.027 0.000 0.976 89 D CA 1.553 55.616 54.000 0.106 0.000 0.853 89 D CB -0.373 40.497 40.800 0.116 0.000 0.939 89 D HN 0.497 nan 8.370 nan 0.000 0.481 90 S N -0.674 115.048 115.700 0.036 0.000 2.527 90 S HA 0.037 4.506 4.470 -0.001 0.000 0.222 90 S C 1.020 175.640 174.600 0.034 0.000 0.985 90 S CA -0.146 58.074 58.200 0.032 0.000 0.921 90 S CB -0.075 63.148 63.200 0.039 0.000 0.772 90 S HN 0.080 nan 8.310 nan 0.000 0.529 91 L N 2.849 124.065 121.223 -0.012 0.000 2.439 91 L HA 0.395 4.734 4.340 -0.001 0.000 0.259 91 L C 0.632 177.452 176.870 -0.083 0.000 1.129 91 L CA -0.984 53.850 54.840 -0.010 0.000 0.803 91 L CB 0.482 42.512 42.059 -0.048 0.000 1.161 91 L HN 0.365 nan 8.230 nan 0.000 0.462 92 D N 0.864 121.221 120.400 -0.070 0.000 2.398 92 D HA 0.082 4.721 4.640 -0.001 0.000 0.247 92 D C 0.796 177.005 176.300 -0.152 0.000 1.227 92 D CA -0.080 53.859 54.000 -0.100 0.000 0.980 92 D CB 1.334 42.073 40.800 -0.102 0.000 1.106 92 D HN 0.571 nan 8.370 nan 0.000 0.493 93 A N 0.624 123.370 122.820 -0.123 0.000 1.883 93 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 93 A C 2.416 179.913 177.584 -0.144 0.000 1.186 93 A CA 1.791 53.765 52.037 -0.106 0.000 0.624 93 A CB -0.979 18.002 19.000 -0.033 0.000 0.822 93 A HN 0.445 nan 8.150 nan 0.000 0.444 94 V N -0.030 119.735 119.914 -0.249 0.000 2.261 94 V HA -0.263 3.857 4.120 -0.001 0.000 0.246 94 V C 2.609 178.434 176.094 -0.449 0.000 1.047 94 V CA 2.231 64.227 62.300 -0.506 0.000 1.015 94 V CB -0.843 30.518 31.823 -0.769 0.000 0.642 94 V HN 0.526 nan 8.190 nan 0.000 0.446 95 R N -0.323 119.979 120.500 -0.330 0.000 2.127 95 R HA -0.135 4.204 4.340 -0.001 0.000 0.238 95 R C 2.504 178.760 176.300 -0.074 0.000 1.134 95 R CA 1.288 57.286 56.100 -0.170 0.000 0.975 95 R CB -0.349 29.896 30.300 -0.092 0.000 0.865 95 R HN 0.499 nan 8.270 nan 0.000 0.447 96 R N -0.116 120.288 120.500 -0.160 0.000 2.081 96 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 96 R C 2.427 178.725 176.300 -0.003 0.000 1.131 96 R CA 1.573 57.554 56.100 -0.198 0.000 0.960 96 R CB -0.430 29.589 30.300 -0.469 0.000 0.856 96 R HN 0.255 nan 8.270 nan 0.000 0.436 97 C N -0.009 119.267 119.300 -0.041 0.000 2.425 97 C HA -0.060 4.399 4.460 -0.001 0.000 0.277 97 C C 2.682 177.640 174.990 -0.053 0.000 1.280 97 C CA 0.420 59.448 59.018 0.018 0.000 1.744 97 C CB -0.625 27.205 27.740 0.150 0.000 1.989 97 C HN 0.299 nan 8.230 nan 0.000 0.491 98 V N 0.697 120.495 119.914 -0.194 0.000 2.343 98 V HA -0.202 3.917 4.120 -0.001 0.000 0.247 98 V C 2.359 178.323 176.094 -0.216 0.000 1.051 98 V CA 1.866 63.954 62.300 -0.353 0.000 1.036 98 V CB -0.744 30.571 31.823 -0.847 0.000 0.654 98 V HN 0.489 nan 8.190 nan 0.000 0.451 99 L N -0.145 121.087 121.223 0.014 0.000 2.083 99 L HA -0.119 4.220 4.340 -0.001 0.000 0.209 99 L C 2.140 179.073 176.870 0.104 0.000 1.083 99 L CA 1.814 56.768 54.840 0.190 0.000 0.752 99 L CB -0.469 41.777 42.059 0.313 0.000 0.899 99 L HN 0.229 nan 8.230 nan 0.000 0.433 100 I N -0.602 120.031 120.570 0.105 0.000 2.226 100 I HA -0.324 3.846 4.170 -0.001 0.000 0.245 100 I C 2.264 178.418 176.117 0.062 0.000 1.100 100 I CA 1.645 62.991 61.300 0.077 0.000 1.374 100 I CB -0.487 37.547 38.000 0.056 0.000 1.057 100 I HN 0.447 nan 8.210 nan 0.000 0.413 101 N N 0.981 119.692 118.700 0.017 0.000 2.043 101 N HA -0.223 4.516 4.740 -0.001 0.000 0.193 101 N C 2.067 177.637 175.510 0.100 0.000 1.037 101 N CA 1.554 54.625 53.050 0.036 0.000 0.851 101 N CB -0.037 38.453 38.487 0.005 0.000 1.027 101 N HN 0.151 nan 8.380 nan 0.000 0.422 102 M N -0.200 119.408 119.600 0.012 0.000 2.082 102 M HA -0.185 4.294 4.480 -0.001 0.000 0.258 102 M C 2.045 178.303 176.300 -0.070 0.000 1.069 102 M CA 1.288 56.527 55.300 -0.102 0.000 1.102 102 M CB -0.285 32.159 32.600 -0.261 0.000 1.336 102 M HN 0.109 nan 8.290 nan 0.000 0.404 103 V N -0.302 119.604 119.914 -0.013 0.000 2.515 103 V HA -0.254 3.865 4.120 -0.001 0.000 0.250 103 V C 2.071 178.196 176.094 0.051 0.000 1.058 103 V CA 1.690 63.985 62.300 -0.008 0.000 1.064 103 V CB -0.807 31.014 31.823 -0.003 0.000 0.675 103 V HN 0.369 nan 8.190 nan 0.000 0.461 104 F N 0.711 120.649 119.950 -0.021 0.000 2.134 104 F HA -0.222 4.303 4.527 -0.002 0.000 0.299 104 F C 2.560 178.377 175.800 0.030 0.000 1.097 104 F CA 2.363 60.373 58.000 0.017 0.000 1.264 104 F CB -0.141 38.886 39.000 0.044 0.000 1.001 104 F HN 0.118 nan 8.300 nan 0.000 0.479 105 Q N 0.129 120.093 119.800 0.273 0.000 2.049 105 Q HA -0.179 4.160 4.340 -0.001 0.000 0.198 105 Q C 1.954 177.990 176.000 0.059 0.000 0.971 105 Q CA 2.005 57.928 55.803 0.200 0.000 0.833 105 Q CB -0.106 28.779 28.738 0.246 0.000 0.896 105 Q HN 0.624 nan 8.270 nan 0.000 0.434 106 M N -2.183 117.410 119.600 -0.011 0.000 2.313 106 M HA 0.403 4.882 4.480 -0.001 0.000 0.273 106 M C 0.354 176.621 176.300 -0.055 0.000 1.049 106 M CA 0.424 55.701 55.300 -0.038 0.000 1.004 106 M CB 1.210 33.753 32.600 -0.095 0.000 1.461 106 M HN 0.112 nan 8.290 nan 0.000 0.514 107 G N 1.864 110.621 108.800 -0.070 0.000 2.757 107 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.686 107 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.686 107 G C -0.038 174.824 174.900 -0.063 0.000 1.452 107 G CA 0.125 45.183 45.100 -0.070 0.000 0.922 107 G HN 0.597 nan 8.290 nan 0.000 0.588 108 E N -0.184 119.984 120.200 -0.053 0.000 2.048 108 E HA -0.216 4.134 4.350 -0.001 0.000 0.202 108 E C 2.717 179.299 176.600 -0.031 0.000 1.021 108 E CA 2.385 58.758 56.400 -0.044 0.000 0.825 108 E CB -0.213 29.465 29.700 -0.038 0.000 0.756 108 E HN 0.683 nan 8.360 nan 0.000 0.454 109 T N -0.307 114.235 114.554 -0.019 0.000 2.684 109 T HA -0.170 4.179 4.350 -0.001 0.000 0.267 109 T C 1.706 176.421 174.700 0.024 0.000 1.036 109 T CA 1.273 63.374 62.100 0.002 0.000 1.148 109 T CB -0.704 68.165 68.868 0.002 0.000 0.863 109 T HN 0.418 nan 8.240 nan 0.000 0.436 110 G N 0.928 109.735 108.800 0.011 0.000 2.421 110 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.216 110 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.216 110 G C 1.703 176.619 174.900 0.027 0.000 1.171 110 G CA 0.958 46.087 45.100 0.047 0.000 0.775 110 G HN 0.454 nan 8.290 nan 0.000 0.543 111 V N 1.509 121.349 119.914 -0.123 0.000 2.453 111 V HA -0.044 4.075 4.120 -0.001 0.000 0.247 111 V C 3.283 179.360 176.094 -0.029 0.000 1.048 111 V CA 1.711 63.859 62.300 -0.254 0.000 1.049 111 V CB -0.751 30.921 31.823 -0.252 0.000 0.672 111 V HN 0.459 nan 8.190 nan 0.000 0.457 112 A N 0.710 123.538 122.820 0.014 0.000 2.076 112 A HA -0.095 4.224 4.320 -0.001 0.000 0.220 112 A C 2.277 179.923 177.584 0.103 0.000 1.160 112 A CA 1.668 53.734 52.037 0.048 0.000 0.653 112 A CB -0.920 18.095 19.000 0.026 0.000 0.801 112 A HN 0.557 nan 8.150 nan 0.000 0.455 113 G N -1.777 107.126 108.800 0.171 0.000 2.534 113 G HA2 0.025 3.984 3.960 -0.001 0.000 0.217 113 G HA3 0.025 3.984 3.960 -0.001 0.000 0.217 113 G C 0.613 175.649 174.900 0.227 0.000 1.128 113 G CA 0.020 45.230 45.100 0.184 0.000 0.784 113 G HN 0.496 nan 8.290 nan 0.000 0.542 114 F N 2.093 122.033 119.950 -0.017 0.000 2.733 114 F HA 0.157 4.682 4.527 -0.003 0.000 0.344 114 F C 2.010 177.800 175.800 -0.016 0.000 1.179 114 F CA -0.680 57.312 58.000 -0.013 0.000 1.316 114 F CB -0.037 38.946 39.000 -0.028 0.000 1.577 114 F HN -0.045 nan 8.300 nan 0.000 0.591 115 T N -0.090 114.523 114.554 0.098 0.000 2.592 115 T HA -0.294 4.056 4.350 -0.001 0.000 0.267 115 T C 1.978 176.696 174.700 0.031 0.000 1.060 115 T CA 1.886 64.016 62.100 0.049 0.000 1.167 115 T CB -0.137 68.742 68.868 0.019 0.000 0.863 115 T HN 0.420 nan 8.240 nan 0.000 0.431 116 N N 0.765 119.473 118.700 0.013 0.000 2.120 116 N HA -0.027 4.712 4.740 -0.001 0.000 0.188 116 N C 2.233 177.747 175.510 0.005 0.000 1.024 116 N CA 1.039 54.088 53.050 -0.002 0.000 0.852 116 N CB -0.518 37.958 38.487 -0.018 0.000 1.003 116 N HN 0.280 nan 8.380 nan 0.000 0.424 117 S N 1.364 117.091 115.700 0.044 0.000 2.368 117 S HA 0.056 4.525 4.470 -0.001 0.000 0.224 117 S C 2.168 176.765 174.600 -0.006 0.000 1.029 117 S CA 0.529 58.756 58.200 0.046 0.000 0.988 117 S CB -0.213 63.081 63.200 0.158 0.000 0.838 117 S HN 0.233 nan 8.310 nan 0.000 0.462 118 L N 0.928 122.166 121.223 0.024 0.000 2.042 118 L HA -0.144 4.196 4.340 -0.001 0.000 0.210 118 L C 2.769 179.620 176.870 -0.031 0.000 1.076 118 L CA 1.357 56.193 54.840 -0.007 0.000 0.749 118 L CB -0.476 41.599 42.059 0.026 0.000 0.893 118 L HN 0.263 nan 8.230 nan 0.000 0.432 119 R N 0.163 120.647 120.500 -0.026 0.000 2.073 119 R HA -0.162 4.177 4.340 -0.001 0.000 0.234 119 R C 2.385 178.637 176.300 -0.080 0.000 1.134 119 R CA 1.574 57.649 56.100 -0.043 0.000 0.952 119 R CB -0.148 30.132 30.300 -0.033 0.000 0.850 119 R HN 0.276 nan 8.270 nan 0.000 0.433 120 M N 0.304 119.852 119.600 -0.087 0.000 2.159 120 M HA -0.184 4.295 4.480 -0.001 0.000 0.263 120 M C 2.169 178.345 176.300 -0.206 0.000 1.063 120 M CA 1.534 56.752 55.300 -0.135 0.000 1.110 120 M CB -0.154 32.385 32.600 -0.102 0.000 1.374 120 M HN 0.179 nan 8.290 nan 0.000 0.411 121 L N -0.598 120.531 121.223 -0.157 0.000 2.093 121 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 121 L C 2.650 179.433 176.870 -0.144 0.000 1.085 121 L CA 1.200 55.960 54.840 -0.134 0.000 0.755 121 L CB -0.643 41.332 42.059 -0.139 0.000 0.904 121 L HN 0.382 nan 8.230 nan 0.000 0.435 122 Q N 0.002 119.740 119.800 -0.103 0.000 2.135 122 Q HA -0.258 4.081 4.340 -0.001 0.000 0.204 122 Q C 1.983 177.900 176.000 -0.138 0.000 0.981 122 Q CA 1.589 57.346 55.803 -0.076 0.000 0.856 122 Q CB 0.051 28.761 28.738 -0.045 0.000 0.902 122 Q HN 0.581 nan 8.270 nan 0.000 0.425 123 Q N -0.235 119.446 119.800 -0.198 0.000 2.444 123 Q HA -0.006 4.333 4.340 -0.001 0.000 0.206 123 Q C -0.316 175.441 176.000 -0.404 0.000 0.948 123 Q CA 0.204 55.867 55.803 -0.232 0.000 0.946 123 Q CB 0.371 28.994 28.738 -0.191 0.000 1.027 123 Q HN 0.194 nan 8.270 nan 0.000 0.513 124 K N 0.197 120.186 120.400 -0.684 0.000 3.129 124 K HA -0.199 4.120 4.320 -0.001 0.000 0.273 124 K C -0.629 175.100 176.600 -1.451 0.000 1.123 124 K CA 0.561 55.951 56.287 -1.495 0.000 0.800 124 K CB -1.357 30.648 32.500 -0.826 0.000 1.238 124 K HN 0.265 nan 8.250 nan 0.000 0.492 125 R N 0.456 120.433 120.500 -0.871 0.000 3.171 125 R HA 0.092 4.431 4.340 -0.001 0.000 0.241 125 R C 0.766 176.862 176.300 -0.340 0.000 1.421 125 R CA -0.322 55.467 56.100 -0.519 0.000 1.444 125 R CB -0.224 29.907 30.300 -0.283 0.000 1.247 125 R HN 0.275 nan 8.270 nan 0.000 0.636 126 W N 0.792 122.075 121.300 -0.030 0.000 2.317 126 W HA -0.231 4.428 4.660 -0.000 0.000 0.318 126 W C 1.314 177.835 176.519 0.003 0.000 1.227 126 W CA 0.486 57.822 57.345 -0.015 0.000 1.269 126 W CB -0.136 29.331 29.460 0.010 0.000 1.155 126 W HN 0.359 nan 8.180 nan 0.000 0.484 127 D N 0.229 120.742 120.400 0.189 0.000 2.144 127 D HA -0.143 4.496 4.640 -0.001 0.000 0.199 127 D C 1.796 178.137 176.300 0.068 0.000 0.984 127 D CA 1.617 55.688 54.000 0.118 0.000 0.834 127 D CB -0.454 40.395 40.800 0.082 0.000 0.955 127 D HN 0.224 nan 8.370 nan 0.000 0.465 128 E N 0.698 120.912 120.200 0.023 0.000 2.072 128 E HA -0.012 4.337 4.350 -0.001 0.000 0.191 128 E C 2.043 178.652 176.600 0.014 0.000 0.985 128 E CA 1.110 57.510 56.400 -0.000 0.000 0.801 128 E CB -0.294 29.383 29.700 -0.038 0.000 0.750 128 E HN 0.215 nan 8.360 nan 0.000 0.452 129 A N 1.142 123.973 122.820 0.018 0.000 1.972 129 A HA -0.071 4.248 4.320 -0.001 0.000 0.219 129 A C 2.354 179.993 177.584 0.092 0.000 1.169 129 A CA 1.700 53.754 52.037 0.029 0.000 0.635 129 A CB -0.778 18.220 19.000 -0.003 0.000 0.810 129 A HN 0.282 nan 8.150 nan 0.000 0.446 130 A N -0.613 122.285 122.820 0.130 0.000 1.902 130 A HA 0.002 4.321 4.320 -0.001 0.000 0.217 130 A C 2.208 179.848 177.584 0.093 0.000 1.181 130 A CA 1.737 53.872 52.037 0.163 0.000 0.623 130 A CB -0.871 18.227 19.000 0.163 0.000 0.818 130 A HN 0.373 nan 8.150 nan 0.000 0.443 131 V N 1.113 121.058 119.914 0.050 0.000 2.427 131 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 131 V C 2.469 178.559 176.094 -0.007 0.000 1.051 131 V CA 2.065 64.365 62.300 -0.000 0.000 1.048 131 V CB -0.876 30.946 31.823 -0.001 0.000 0.666 131 V HN 0.745 nan 8.190 nan 0.000 0.456 132 N N 0.170 118.886 118.700 0.027 0.000 2.171 132 N HA -0.102 4.637 4.740 -0.001 0.000 0.184 132 N C 1.904 177.462 175.510 0.080 0.000 1.021 132 N CA 1.227 54.294 53.050 0.028 0.000 0.854 132 N CB -0.011 38.493 38.487 0.028 0.000 0.994 132 N HN 0.417 nan 8.380 nan 0.000 0.426 133 L N 0.955 122.282 121.223 0.172 0.000 2.083 133 L HA -0.103 4.236 4.340 -0.001 0.000 0.209 133 L C 2.528 179.591 176.870 0.321 0.000 1.083 133 L CA 1.143 56.205 54.840 0.369 0.000 0.752 133 L CB -0.390 41.972 42.059 0.505 0.000 0.899 133 L HN 0.169 nan 8.230 nan 0.000 0.433 134 A N -0.406 122.415 122.820 0.002 0.000 2.121 134 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 134 A C 1.343 178.723 177.584 -0.339 0.000 1.154 134 A CA 0.942 52.672 52.037 -0.512 0.000 0.679 134 A CB -0.311 18.221 19.000 -0.780 0.000 0.795 134 A HN 0.289 nan 8.150 nan 0.000 0.458 135 K N 1.603 121.950 120.400 -0.089 0.000 2.518 135 K HA 0.261 4.580 4.320 -0.001 0.000 0.244 135 K C -0.647 175.967 176.600 0.022 0.000 1.232 135 K CA 0.198 56.464 56.287 -0.036 0.000 1.189 135 K CB -0.028 32.447 32.500 -0.042 0.000 1.737 135 K HN 0.501 nan 8.250 nan 0.000 0.333 136 S N -1.220 114.553 115.700 0.121 0.000 2.570 136 S HA 0.285 4.754 4.470 -0.001 0.000 0.270 136 S C 0.530 175.280 174.600 0.250 0.000 1.149 136 S CA -1.171 57.133 58.200 0.174 0.000 0.837 136 S CB 1.982 65.400 63.200 0.363 0.000 1.124 136 S HN 0.471 nan 8.310 nan 0.000 0.465 137 R N -0.115 120.519 120.500 0.223 0.000 2.081 137 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 137 R C 1.902 178.375 176.300 0.288 0.000 1.131 137 R CA 1.971 58.196 56.100 0.210 0.000 0.960 137 R CB -0.548 29.857 30.300 0.175 0.000 0.856 137 R HN 0.787 nan 8.270 nan 0.000 0.436 138 W N 0.782 122.217 121.300 0.225 0.000 2.302 138 W HA -0.341 4.319 4.660 -0.000 0.000 0.320 138 W C 1.888 178.538 176.519 0.218 0.000 1.241 138 W CA 2.168 59.658 57.345 0.241 0.000 1.264 138 W CB -0.955 28.720 29.460 0.357 0.000 1.154 138 W HN 0.234 nan 8.180 nan 0.000 0.483 139 Y N 1.378 121.626 120.300 -0.086 0.000 2.163 139 Y HA -0.225 4.324 4.550 -0.001 0.000 0.288 139 Y C 2.299 178.082 175.900 -0.194 0.000 1.136 139 Y CA 2.753 60.648 58.100 -0.343 0.000 1.147 139 Y CB -1.053 37.345 38.460 -0.103 0.000 0.987 139 Y HN 0.028 nan 8.280 nan 0.000 0.509 140 N N -0.584 118.177 118.700 0.101 0.000 2.223 140 N HA -0.197 4.542 4.740 -0.001 0.000 0.185 140 N C 1.705 177.168 175.510 -0.078 0.000 1.016 140 N CA 1.328 54.390 53.050 0.019 0.000 0.863 140 N CB -0.079 38.470 38.487 0.103 0.000 0.983 140 N HN 0.341 nan 8.380 nan 0.000 0.429 141 Q N -0.500 119.265 119.800 -0.058 0.000 2.137 141 Q HA 0.047 4.386 4.340 -0.001 0.000 0.198 141 Q C 0.479 176.404 176.000 -0.125 0.000 0.960 141 Q CA 1.105 56.873 55.803 -0.058 0.000 0.847 141 Q CB 0.070 28.820 28.738 0.019 0.000 0.915 141 Q HN 0.435 nan 8.270 nan 0.000 0.448 142 T N -2.145 112.272 114.554 -0.229 0.000 3.504 142 T HA 0.294 4.643 4.350 -0.001 0.000 0.286 142 T C -2.335 172.104 174.700 -0.435 0.000 1.530 142 T CA -1.479 60.469 62.100 -0.254 0.000 1.652 142 T CB 1.223 69.990 68.868 -0.169 0.000 0.895 142 T HN -0.078 nan 8.240 nan 0.000 0.674 143 P HA -0.113 nan 4.420 nan 0.000 0.216 143 P C 1.143 178.141 177.300 -0.504 0.000 1.150 143 P CA 1.177 63.842 63.100 -0.725 0.000 0.837 143 P CB 0.076 31.387 31.700 -0.648 0.000 0.786 144 N N -0.587 117.931 118.700 -0.303 0.000 2.142 144 N HA -0.117 4.623 4.740 -0.001 0.000 0.186 144 N C 2.136 177.533 175.510 -0.188 0.000 1.023 144 N CA 0.490 53.415 53.050 -0.209 0.000 0.852 144 N CB -0.307 38.092 38.487 -0.146 0.000 0.998 144 N HN 0.057 nan 8.380 nan 0.000 0.424 145 R N 1.221 121.617 120.500 -0.173 0.000 2.073 145 R HA -0.065 4.274 4.340 -0.001 0.000 0.234 145 R C 2.209 178.439 176.300 -0.117 0.000 1.134 145 R CA 1.385 57.430 56.100 -0.092 0.000 0.952 145 R CB -0.272 30.023 30.300 -0.008 0.000 0.850 145 R HN 0.168 nan 8.270 nan 0.000 0.433 146 A N 1.423 124.013 122.820 -0.382 0.000 1.892 146 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 146 A C 2.069 179.574 177.584 -0.132 0.000 1.188 146 A CA 1.821 53.488 52.037 -0.616 0.000 0.631 146 A CB -0.442 17.800 19.000 -1.262 0.000 0.822 146 A HN 0.368 nan 8.150 nan 0.000 0.447 147 K N -0.836 119.491 120.400 -0.121 0.000 2.103 147 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 147 K C 2.363 178.976 176.600 0.020 0.000 1.048 147 K CA 1.428 57.734 56.287 0.032 0.000 0.930 147 K CB -0.177 32.307 32.500 -0.028 0.000 0.716 147 K HN 0.415 nan 8.250 nan 0.000 0.444 148 R N 0.280 120.748 120.500 -0.053 0.000 2.073 148 R HA -0.107 4.232 4.340 -0.001 0.000 0.234 148 R C 2.314 178.651 176.300 0.061 0.000 1.134 148 R CA 1.336 57.369 56.100 -0.112 0.000 0.952 148 R CB -0.477 29.605 30.300 -0.363 0.000 0.850 148 R HN 0.024 nan 8.270 nan 0.000 0.433 149 V N 1.523 121.532 119.914 0.158 0.000 2.261 149 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 149 V C 2.317 178.496 176.094 0.141 0.000 1.047 149 V CA 1.797 64.202 62.300 0.175 0.000 1.015 149 V CB -0.398 31.640 31.823 0.359 0.000 0.642 149 V HN 0.270 nan 8.190 nan 0.000 0.446 150 I N -0.082 120.666 120.570 0.297 0.000 2.208 150 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 150 I C 2.534 178.797 176.117 0.244 0.000 1.097 150 I CA 1.916 63.435 61.300 0.364 0.000 1.363 150 I CB -0.579 37.629 38.000 0.346 0.000 1.051 150 I HN 0.320 nan 8.210 nan 0.000 0.413 151 T N -0.173 114.467 114.554 0.144 0.000 2.788 151 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 151 T C 2.100 176.830 174.700 0.049 0.000 1.044 151 T CA 1.662 63.816 62.100 0.089 0.000 1.139 151 T CB -0.120 68.777 68.868 0.048 0.000 0.867 151 T HN 0.293 nan 8.240 nan 0.000 0.454 152 S N 0.705 116.418 115.700 0.021 0.000 2.382 152 S HA 0.030 4.499 4.470 -0.001 0.000 0.228 152 S C 1.669 176.187 174.600 -0.137 0.000 1.027 152 S CA 0.966 59.109 58.200 -0.094 0.000 0.991 152 S CB -0.454 62.679 63.200 -0.111 0.000 0.823 152 S HN 0.517 nan 8.310 nan 0.000 0.469 153 F N 1.215 121.120 119.950 -0.075 0.000 2.259 153 F HA 0.033 4.560 4.527 -0.000 0.000 0.298 153 F C 2.749 178.434 175.800 -0.191 0.000 1.088 153 F CA 0.449 58.366 58.000 -0.139 0.000 1.358 153 F CB -0.009 39.018 39.000 0.045 0.000 1.040 153 F HN 0.056 nan 8.300 nan 0.000 0.505 154 R N 0.002 120.600 120.500 0.164 0.000 2.075 154 R HA -0.141 4.198 4.340 -0.001 0.000 0.232 154 R C 2.170 178.444 176.300 -0.043 0.000 1.126 154 R CA 2.026 58.196 56.100 0.116 0.000 0.963 154 R CB -0.448 29.933 30.300 0.135 0.000 0.858 154 R HN 0.323 nan 8.270 nan 0.000 0.435 155 T N -4.942 109.549 114.554 -0.104 0.000 2.990 155 T HA 0.173 4.522 4.350 -0.001 0.000 0.249 155 T C 1.222 175.767 174.700 -0.258 0.000 1.039 155 T CA 0.613 62.629 62.100 -0.140 0.000 1.036 155 T CB 0.885 69.710 68.868 -0.070 0.000 0.994 155 T HN 0.348 nan 8.240 nan 0.000 0.489 156 G N 1.784 110.377 108.800 -0.344 0.000 2.160 156 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.251 156 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.251 156 G C 0.224 174.893 174.900 -0.384 0.000 1.008 156 G CA 0.809 45.656 45.100 -0.421 0.000 0.724 156 G HN 1.277 nan 8.290 nan 0.000 0.514 157 T N -4.622 109.735 114.554 -0.329 0.000 2.888 157 T HA 0.594 4.943 4.350 -0.001 0.000 0.288 157 T C 0.408 174.925 174.700 -0.305 0.000 1.063 157 T CA -0.460 61.461 62.100 -0.298 0.000 1.010 157 T CB 1.301 70.110 68.868 -0.099 0.000 1.214 157 T HN 0.312 nan 8.240 nan 0.000 0.533 158 W N 0.297 121.605 121.300 0.014 0.000 3.330 158 W HA 0.247 4.907 4.660 -0.001 0.000 0.348 158 W C 0.911 177.493 176.519 0.106 0.000 1.205 158 W CA -0.586 56.802 57.345 0.072 0.000 1.841 158 W CB 0.011 29.494 29.460 0.037 0.000 1.084 158 W HN 0.717 nan 8.180 nan 0.000 0.665 159 D N 1.027 121.562 120.400 0.225 0.000 2.172 159 D HA -0.244 4.395 4.640 -0.001 0.000 0.196 159 D C 2.212 178.591 176.300 0.132 0.000 0.999 159 D CA 1.863 55.954 54.000 0.151 0.000 0.856 159 D CB -0.638 40.207 40.800 0.074 0.000 0.934 159 D HN 0.213 nan 8.370 nan 0.000 0.453 160 A N -0.589 122.304 122.820 0.122 0.000 2.121 160 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 160 A C 1.367 178.834 177.584 -0.196 0.000 1.154 160 A CA 0.860 52.869 52.037 -0.047 0.000 0.679 160 A CB -0.550 18.389 19.000 -0.103 0.000 0.795 160 A HN 0.300 nan 8.150 nan 0.000 0.458 161 Y N -1.171 119.198 120.300 0.115 0.000 2.467 161 Y HA 0.205 4.754 4.550 -0.002 0.000 0.250 161 Y C 1.800 177.728 175.900 0.046 0.000 1.155 161 Y CA 0.279 58.430 58.100 0.084 0.000 1.249 161 Y CB 0.402 38.931 38.460 0.115 0.000 1.146 161 Y HN 0.159 nan 8.280 nan 0.000 0.524 162 K N -0.085 120.412 120.400 0.162 0.000 2.487 162 K HA -0.013 4.307 4.320 -0.001 0.000 0.192 162 K C 1.064 177.695 176.600 0.052 0.000 1.027 162 K CA 0.234 56.581 56.287 0.101 0.000 1.054 162 K CB 0.122 32.682 32.500 0.101 0.000 0.824 162 K HN 0.205 nan 8.250 nan 0.000 0.510 163 N N 0.479 119.201 118.700 0.036 0.000 2.081 163 N HA -0.063 4.676 4.740 -0.001 0.000 0.191 163 N C 0.404 175.917 175.510 0.005 0.000 1.053 163 N CA 0.834 53.888 53.050 0.007 0.000 0.846 163 N CB -0.143 38.331 38.487 -0.022 0.000 1.032 163 N HN -0.072 nan 8.380 nan 0.000 0.431 164 L N 0.000 121.225 121.223 0.004 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.844 54.840 0.006 0.000 0.813 164 L CB 0.000 42.060 42.059 0.002 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502