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 115l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKVELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.788 176.300 -0.853 0.000 1.140 1 M CA 0.000 54.779 55.300 -0.868 0.000 0.988 1 M CB 0.000 31.691 32.600 -1.515 0.000 1.302 2 N N 2.150 120.450 118.700 -0.667 0.000 2.972 2 N HA 0.511 5.250 4.740 -0.001 0.000 0.262 2 N C -0.019 175.346 175.510 -0.242 0.000 1.478 2 N CA -0.730 52.141 53.050 -0.298 0.000 0.841 2 N CB 0.320 38.775 38.487 -0.054 0.000 1.512 2 N HN 0.618 nan 8.380 nan 0.000 0.548 3 I N -0.326 120.206 120.570 -0.064 0.000 2.194 3 I HA -0.098 4.071 4.170 -0.001 0.000 0.246 3 I C 1.207 177.166 176.117 -0.264 0.000 1.093 3 I CA 1.548 62.749 61.300 -0.165 0.000 1.355 3 I CB -0.494 37.370 38.000 -0.226 0.000 1.046 3 I HN 0.600 nan 8.210 nan 0.000 0.413 4 F N 0.940 120.797 119.950 -0.156 0.000 2.102 4 F HA -0.175 4.352 4.527 -0.001 0.000 0.298 4 F C 2.511 178.331 175.800 0.033 0.000 1.105 4 F CA 1.918 59.853 58.000 -0.109 0.000 1.239 4 F CB -0.793 38.118 39.000 -0.149 0.000 0.991 4 F HN 0.117 nan 8.300 nan 0.000 0.474 5 E N -0.211 120.046 120.200 0.095 0.000 2.110 5 E HA -0.247 4.103 4.350 -0.001 0.000 0.193 5 E C 2.190 178.722 176.600 -0.113 0.000 0.988 5 E CA 1.212 57.599 56.400 -0.022 0.000 0.804 5 E CB -0.276 29.342 29.700 -0.136 0.000 0.745 5 E HN 0.428 nan 8.360 nan 0.000 0.458 6 M N 0.688 120.136 119.600 -0.252 0.000 2.067 6 M HA -0.173 4.306 4.480 -0.001 0.000 0.260 6 M C 2.131 178.329 176.300 -0.169 0.000 1.069 6 M CA 1.525 56.582 55.300 -0.404 0.000 1.117 6 M CB -0.011 32.297 32.600 -0.486 0.000 1.334 6 M HN 0.138 nan 8.290 nan 0.000 0.407 7 L N -0.177 120.983 121.223 -0.106 0.000 2.131 7 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 7 L C 2.616 179.452 176.870 -0.056 0.000 1.092 7 L CA 1.146 55.934 54.840 -0.087 0.000 0.759 7 L CB -0.588 41.352 42.059 -0.197 0.000 0.903 7 L HN 0.353 nan 8.230 nan 0.000 0.435 8 R N 0.720 121.229 120.500 0.015 0.000 2.115 8 R HA -0.126 4.213 4.340 -0.001 0.000 0.230 8 R C 2.006 178.284 176.300 -0.036 0.000 1.111 8 R CA 1.496 57.547 56.100 -0.082 0.000 0.976 8 R CB -0.412 29.895 30.300 0.012 0.000 0.870 8 R HN 0.261 nan 8.270 nan 0.000 0.445 9 I N 0.483 121.067 120.570 0.024 0.000 2.202 9 I HA -0.223 3.946 4.170 -0.001 0.000 0.242 9 I C 1.437 177.609 176.117 0.090 0.000 1.091 9 I CA 1.478 62.823 61.300 0.076 0.000 1.368 9 I CB -0.236 37.869 38.000 0.175 0.000 1.058 9 I HN 0.192 nan 8.210 nan 0.000 0.410 10 D N 0.400 120.874 120.400 0.124 0.000 2.144 10 D HA -0.135 4.504 4.640 -0.001 0.000 0.200 10 D C 2.060 178.408 176.300 0.080 0.000 0.978 10 D CA 1.117 55.194 54.000 0.127 0.000 0.833 10 D CB -0.046 40.859 40.800 0.175 0.000 0.961 10 D HN 0.350 nan 8.370 nan 0.000 0.470 11 E N -0.055 120.168 120.200 0.039 0.000 2.307 11 E HA 0.221 4.571 4.350 -0.001 0.000 0.195 11 E C 1.394 177.996 176.600 0.003 0.000 0.975 11 E CA 0.494 56.928 56.400 0.056 0.000 0.878 11 E CB 0.725 30.458 29.700 0.055 0.000 0.845 11 E HN 0.186 nan 8.360 nan 0.000 0.488 12 G N 1.716 110.488 108.800 -0.047 0.000 2.750 12 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.228 12 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.228 12 G C -0.828 174.009 174.900 -0.104 0.000 1.367 12 G CA -0.064 44.990 45.100 -0.076 0.000 0.871 12 G HN 0.215 nan 8.290 nan 0.000 0.560 13 L N -0.403 120.757 121.223 -0.106 0.000 2.438 13 L HA 0.913 5.252 4.340 -0.001 0.000 0.270 13 L C -0.163 176.651 176.870 -0.094 0.000 0.972 13 L CA -0.678 54.110 54.840 -0.087 0.000 0.831 13 L CB 1.852 43.866 42.059 -0.075 0.000 1.273 13 L HN 0.844 nan 8.230 nan 0.000 0.405 14 R N 5.309 125.776 120.500 -0.055 0.000 2.574 14 R HA 0.491 4.830 4.340 -0.001 0.000 0.288 14 R C -0.282 176.060 176.300 0.070 0.000 1.004 14 R CA -0.701 55.367 56.100 -0.054 0.000 0.895 14 R CB 1.887 32.031 30.300 -0.259 0.000 1.191 14 R HN 0.732 nan 8.270 nan 0.000 0.444 15 L N 1.262 122.517 121.223 0.053 0.000 2.607 15 L HA 0.252 4.592 4.340 -0.001 0.000 0.228 15 L C 0.304 177.226 176.870 0.087 0.000 1.123 15 L CA 0.158 55.038 54.840 0.068 0.000 0.890 15 L CB -0.098 41.983 42.059 0.037 0.000 1.103 15 L HN 0.319 nan 8.230 nan 0.000 0.468 16 K N 0.840 121.312 120.400 0.120 0.000 2.375 16 K HA 0.461 4.780 4.320 -0.001 0.000 0.249 16 K C -0.395 176.330 176.600 0.210 0.000 0.942 16 K CA -0.564 55.798 56.287 0.124 0.000 0.806 16 K CB 1.536 34.091 32.500 0.092 0.000 1.227 16 K HN -0.111 nan 8.250 nan 0.000 0.430 17 I N 5.199 125.864 120.570 0.158 0.000 2.845 17 I HA -0.044 4.125 4.170 -0.001 0.000 0.296 17 I C -0.204 176.076 176.117 0.271 0.000 1.216 17 I CA 0.722 62.120 61.300 0.162 0.000 1.438 17 I CB -0.137 37.899 38.000 0.060 0.000 1.342 17 I HN 0.649 nan 8.210 nan 0.000 0.577 18 Y N 4.443 124.848 120.300 0.175 0.000 2.677 18 Y HA 0.647 5.196 4.550 -0.001 0.000 0.334 18 Y C -1.188 174.807 175.900 0.159 0.000 1.154 18 Y CA -1.603 56.587 58.100 0.149 0.000 1.070 18 Y CB 0.935 39.446 38.460 0.086 0.000 1.294 18 Y HN 0.240 nan 8.280 nan 0.000 0.475 19 K N 2.157 122.643 120.400 0.143 0.000 2.185 19 K HA 0.218 4.537 4.320 -0.001 0.000 0.269 19 K C -0.911 175.718 176.600 0.048 0.000 0.987 19 K CA -0.841 55.405 56.287 -0.068 0.000 0.865 19 K CB 1.209 33.638 32.500 -0.118 0.000 1.090 19 K HN 0.859 nan 8.250 nan 0.000 0.450 20 D N 0.671 121.026 120.400 -0.075 0.000 2.380 20 D HA -0.084 4.555 4.640 -0.001 0.000 0.254 20 D C 1.158 177.464 176.300 0.010 0.000 1.288 20 D CA -0.128 53.906 54.000 0.056 0.000 1.008 20 D CB 0.145 40.977 40.800 0.054 0.000 1.099 20 D HN 0.570 nan 8.370 nan 0.000 0.537 21 T N -3.027 111.548 114.554 0.035 0.000 2.929 21 T HA -0.126 4.223 4.350 -0.001 0.000 0.271 21 T C 1.013 175.663 174.700 -0.084 0.000 1.085 21 T CA 0.878 62.975 62.100 -0.005 0.000 1.125 21 T CB -0.221 68.662 68.868 0.025 0.000 0.874 21 T HN 0.407 nan 8.240 nan 0.000 0.494 22 E N 0.752 120.850 120.200 -0.169 0.000 2.474 22 E HA 0.257 4.607 4.350 -0.001 0.000 0.195 22 E C 1.591 177.824 176.600 -0.613 0.000 1.039 22 E CA 0.543 56.725 56.400 -0.364 0.000 0.881 22 E CB 0.239 29.693 29.700 -0.410 0.000 0.970 22 E HN 0.733 nan 8.360 nan 0.000 0.486 23 G N 1.199 109.729 108.800 -0.451 0.000 2.141 23 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.231 23 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.231 23 G C -0.282 174.319 174.900 -0.499 0.000 0.984 23 G CA -0.103 44.739 45.100 -0.430 0.000 0.660 23 G HN 0.135 nan 8.290 nan 0.000 0.525 24 Y N -0.245 119.929 120.300 -0.211 0.000 2.310 24 Y HA 0.624 5.173 4.550 -0.001 0.000 0.326 24 Y C 0.752 176.472 175.900 -0.299 0.000 1.151 24 Y CA -1.908 56.040 58.100 -0.253 0.000 1.195 24 Y CB 0.426 38.807 38.460 -0.132 0.000 1.210 24 Y HN 0.153 nan 8.280 nan 0.000 0.483 25 Y N 1.551 121.898 120.300 0.078 0.000 2.650 25 Y HA 0.231 4.780 4.550 -0.002 0.000 0.331 25 Y C 0.624 176.438 175.900 -0.143 0.000 1.165 25 Y CA 0.126 58.192 58.100 -0.057 0.000 1.473 25 Y CB -0.008 38.441 38.460 -0.019 0.000 1.224 25 Y HN 0.524 nan 8.280 nan 0.000 0.533 26 T N 4.592 119.039 114.554 -0.179 0.000 2.883 26 T HA 0.730 5.079 4.350 -0.001 0.000 0.296 26 T C -1.175 173.318 174.700 -0.344 0.000 1.117 26 T CA -0.741 61.152 62.100 -0.344 0.000 1.006 26 T CB 2.136 70.638 68.868 -0.611 0.000 1.191 26 T HN 0.501 nan 8.240 nan 0.000 0.508 27 I N -0.463 120.089 120.570 -0.030 0.000 3.093 27 I HA 0.562 4.731 4.170 -0.001 0.000 0.308 27 I C 0.580 176.887 176.117 0.316 0.000 1.303 27 I CA 0.285 61.711 61.300 0.210 0.000 0.975 27 I CB 1.629 39.726 38.000 0.162 0.000 1.286 27 I HN 0.911 nan 8.210 nan 0.000 0.459 28 G N 4.853 113.831 108.800 0.296 0.000 2.536 28 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.280 28 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.280 28 G C -0.088 174.906 174.900 0.156 0.000 1.152 28 G CA 0.354 45.563 45.100 0.182 0.000 0.970 28 G HN 0.717 nan 8.290 nan 0.000 0.549 29 I N 2.748 123.367 120.570 0.081 0.000 2.448 29 I HA 0.480 4.649 4.170 -0.001 0.000 0.284 29 I C 1.390 177.626 176.117 0.198 0.000 1.135 29 I CA 0.746 62.003 61.300 -0.072 0.000 1.207 29 I CB 0.256 37.853 38.000 -0.671 0.000 1.548 29 I HN 1.781 nan 8.210 nan 0.000 0.543 30 G N 2.659 111.644 108.800 0.308 0.000 2.221 30 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.265 30 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.265 30 G C 0.167 175.226 174.900 0.265 0.000 1.041 30 G CA 0.034 45.358 45.100 0.374 0.000 0.807 30 G HN 0.746 nan 8.290 nan 0.000 0.502 31 H N -0.314 118.852 119.070 0.160 0.000 3.004 31 H HA 0.497 5.052 4.556 -0.001 0.000 0.267 31 H C 0.759 176.087 175.328 -0.000 0.000 1.165 31 H CA -0.762 55.324 56.048 0.063 0.000 1.450 31 H CB 0.268 30.087 29.762 0.095 0.000 1.488 31 H HN 0.396 nan 8.280 nan 0.000 0.478 32 L N 5.495 126.468 121.223 -0.416 0.000 2.513 32 L HA 0.046 4.385 4.340 -0.001 0.000 0.272 32 L C -0.166 176.504 176.870 -0.333 0.000 1.187 32 L CA 0.533 55.195 54.840 -0.296 0.000 0.895 32 L CB 0.255 42.169 42.059 -0.243 0.000 1.147 32 L HN 0.847 nan 8.230 nan 0.000 0.483 33 L N 3.084 124.236 121.223 -0.119 0.000 2.269 33 L HA 0.265 4.605 4.340 -0.001 0.000 0.200 33 L C 0.834 177.680 176.870 -0.041 0.000 1.069 33 L CA 0.702 55.523 54.840 -0.033 0.000 0.804 33 L CB -0.022 42.070 42.059 0.056 0.000 0.987 33 L HN 0.791 nan 8.230 nan 0.000 0.468 34 T N -1.871 112.670 114.554 -0.021 0.000 2.886 34 T HA 0.222 4.572 4.350 -0.001 0.000 0.330 34 T C -0.314 174.330 174.700 -0.094 0.000 1.488 34 T CA -0.643 61.432 62.100 -0.042 0.000 1.054 34 T CB 1.588 70.472 68.868 0.027 0.000 1.348 34 T HN -0.025 nan 8.240 nan 0.000 0.489 35 K N 1.035 121.303 120.400 -0.219 0.000 2.379 35 K HA 0.168 4.487 4.320 -0.001 0.000 0.194 35 K C 1.040 177.619 176.600 -0.034 0.000 1.031 35 K CA -0.032 56.017 56.287 -0.395 0.000 1.037 35 K CB 0.340 32.478 32.500 -0.604 0.000 0.824 35 K HN 0.520 nan 8.250 nan 0.000 0.516 36 S N 2.063 117.781 115.700 0.029 0.000 2.568 36 S HA 0.076 4.546 4.470 -0.001 0.000 0.282 36 S C -1.774 172.950 174.600 0.207 0.000 1.338 36 S CA -1.174 57.083 58.200 0.096 0.000 1.045 36 S CB 0.769 64.010 63.200 0.067 0.000 0.873 36 S HN -0.092 nan 8.310 nan 0.000 0.516 37 P HA 0.078 nan 4.420 nan 0.000 0.233 37 P C 0.182 177.674 177.300 0.320 0.000 1.167 37 P CA 0.347 63.572 63.100 0.209 0.000 0.770 37 P CB -0.041 31.731 31.700 0.120 0.000 0.837 38 S N 0.171 116.005 115.700 0.224 0.000 2.489 38 S HA 0.183 4.653 4.470 -0.001 0.000 0.277 38 S C 1.019 175.610 174.600 -0.015 0.000 1.230 38 S CA -0.687 57.587 58.200 0.123 0.000 1.053 38 S CB 0.200 63.428 63.200 0.047 0.000 0.955 38 S HN -0.126 nan 8.310 nan 0.000 0.488 39 L N 5.771 126.890 121.223 -0.173 0.000 2.275 39 L HA 0.087 4.427 4.340 -0.001 0.000 0.215 39 L C 1.753 178.435 176.870 -0.313 0.000 1.119 39 L CA 1.672 56.172 54.840 -0.567 0.000 0.790 39 L CB -0.582 41.257 42.059 -0.367 0.000 0.919 39 L HN 0.681 nan 8.230 nan 0.000 0.443 40 N N -0.039 118.571 118.700 -0.150 0.000 2.300 40 N HA -0.027 4.712 4.740 -0.001 0.000 0.179 40 N C 1.806 177.266 175.510 -0.083 0.000 1.016 40 N CA 1.194 54.184 53.050 -0.099 0.000 0.876 40 N CB -0.107 38.349 38.487 -0.052 0.000 0.979 40 N HN 0.484 nan 8.380 nan 0.000 0.432 41 A N 1.215 123.996 122.820 -0.065 0.000 1.972 41 A HA 0.043 4.362 4.320 -0.001 0.000 0.219 41 A C 2.356 179.907 177.584 -0.056 0.000 1.169 41 A CA 1.646 53.661 52.037 -0.037 0.000 0.635 41 A CB -0.502 18.497 19.000 -0.002 0.000 0.810 41 A HN 0.303 nan 8.150 nan 0.000 0.446 42 A N -0.071 122.673 122.820 -0.127 0.000 1.898 42 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 42 A C 2.093 179.614 177.584 -0.106 0.000 1.181 42 A CA 1.782 53.733 52.037 -0.144 0.000 0.620 42 A CB -0.364 18.404 19.000 -0.387 0.000 0.819 42 A HN 0.522 nan 8.150 nan 0.000 0.442 43 K N -0.507 119.819 120.400 -0.124 0.000 2.148 43 K HA -0.000 4.319 4.320 -0.001 0.000 0.204 43 K C 1.793 178.368 176.600 -0.041 0.000 1.050 43 K CA 1.119 57.362 56.287 -0.074 0.000 0.942 43 K CB -0.237 32.218 32.500 -0.076 0.000 0.724 43 K HN 0.273 nan 8.250 nan 0.000 0.446 44 V N 1.863 121.754 119.914 -0.039 0.000 2.295 44 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 44 V C 2.164 178.252 176.094 -0.009 0.000 1.049 44 V CA 1.717 64.004 62.300 -0.021 0.000 1.024 44 V CB -0.316 31.495 31.823 -0.019 0.000 0.648 44 V HN 0.296 nan 8.190 nan 0.000 0.447 45 E N -0.219 119.977 120.200 -0.006 0.000 2.077 45 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 45 E C 2.124 178.741 176.600 0.028 0.000 0.989 45 E CA 1.115 57.523 56.400 0.014 0.000 0.800 45 E CB -0.487 29.226 29.700 0.021 0.000 0.746 45 E HN 0.451 nan 8.360 nan 0.000 0.452 46 L N 1.956 123.191 121.223 0.021 0.000 2.012 46 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 46 L C 1.549 178.425 176.870 0.010 0.000 1.073 46 L CA 1.968 56.823 54.840 0.026 0.000 0.748 46 L CB -0.531 41.538 42.059 0.016 0.000 0.891 46 L HN -0.089 nan 8.230 nan 0.000 0.431 47 D N -0.481 119.920 120.400 0.002 0.000 2.117 47 D HA -0.213 4.426 4.640 -0.001 0.000 0.197 47 D C 2.157 178.457 176.300 0.001 0.000 0.987 47 D CA 1.370 55.369 54.000 -0.001 0.000 0.829 47 D CB -0.085 40.712 40.800 -0.005 0.000 0.961 47 D HN 0.394 nan 8.370 nan 0.000 0.460 48 K N 0.554 120.957 120.400 0.004 0.000 2.097 48 K HA -0.078 4.241 4.320 -0.001 0.000 0.206 48 K C 1.929 178.533 176.600 0.007 0.000 1.049 48 K CA 1.291 57.581 56.287 0.006 0.000 0.933 48 K CB -0.022 32.484 32.500 0.009 0.000 0.717 48 K HN 0.033 nan 8.250 nan 0.000 0.442 49 A N 0.885 123.712 122.820 0.011 0.000 1.930 49 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 49 A C 1.911 179.481 177.584 -0.024 0.000 1.175 49 A CA 1.079 53.115 52.037 -0.002 0.000 0.627 49 A CB -0.254 18.749 19.000 0.004 0.000 0.815 49 A HN 0.295 nan 8.150 nan 0.000 0.443 50 I N -1.582 118.977 120.570 -0.017 0.000 3.035 50 I HA 0.123 4.293 4.170 -0.001 0.000 0.271 50 I C 1.785 177.897 176.117 -0.008 0.000 1.190 50 I CA 1.326 62.616 61.300 -0.016 0.000 1.472 50 I CB -1.329 36.665 38.000 -0.011 0.000 1.116 50 I HN 0.517 nan 8.210 nan 0.000 0.443 51 G N 2.730 111.528 108.800 -0.005 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 0.360 175.259 174.900 -0.002 0.000 1.000 51 G CA 0.406 45.504 45.100 -0.003 0.000 0.693 51 G HN 0.599 nan 8.290 nan 0.000 0.515 52 R N -1.969 118.530 120.500 -0.002 0.000 2.728 52 R HA 0.492 4.831 4.340 -0.001 0.000 0.274 52 R C -1.187 175.112 176.300 -0.002 0.000 1.030 52 R CA -0.959 55.140 56.100 -0.001 0.000 0.876 52 R CB 0.165 30.465 30.300 -0.001 0.000 1.259 52 R HN 0.005 nan 8.270 nan 0.000 0.468 53 N N 0.719 119.418 118.700 -0.002 0.000 2.399 53 N HA 0.043 4.782 4.740 -0.001 0.000 0.259 53 N C 0.600 176.109 175.510 -0.002 0.000 1.160 53 N CA 0.443 53.491 53.050 -0.003 0.000 0.946 53 N CB 1.332 39.817 38.487 -0.003 0.000 1.156 53 N HN 0.673 nan 8.380 nan 0.000 0.489 54 T N -0.226 114.327 114.554 -0.002 0.000 3.037 54 T HA 0.059 4.408 4.350 -0.001 0.000 0.252 54 T C 0.805 175.505 174.700 0.001 0.000 1.073 54 T CA -0.113 61.987 62.100 0.001 0.000 1.091 54 T CB -0.061 68.810 68.868 0.005 0.000 0.935 54 T HN 0.473 nan 8.240 nan 0.000 0.488 55 N N 1.237 119.934 118.700 -0.004 0.000 2.740 55 N HA -0.160 4.579 4.740 -0.001 0.000 0.248 55 N C 0.963 176.471 175.510 -0.003 0.000 1.062 55 N CA 1.334 54.380 53.050 -0.006 0.000 0.704 55 N CB -1.640 36.846 38.487 -0.003 0.000 0.968 55 N HN 1.105 nan 8.380 nan 0.000 0.547 56 G N -2.784 106.013 108.800 -0.005 0.000 2.175 56 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.265 56 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.265 56 G C -0.011 174.905 174.900 0.026 0.000 0.979 56 G CA 0.593 45.695 45.100 0.003 0.000 0.663 56 G HN 0.797 nan 8.290 nan 0.000 0.533 57 V N 1.540 121.467 119.914 0.023 0.000 2.656 57 V HA 0.790 4.909 4.120 -0.001 0.000 0.307 57 V C 0.425 176.536 176.094 0.028 0.000 1.051 57 V CA -0.379 61.940 62.300 0.032 0.000 0.893 57 V CB 1.955 33.794 31.823 0.026 0.000 0.999 57 V HN 0.707 nan 8.190 nan 0.000 0.426 58 I N 1.063 121.654 120.570 0.035 0.000 3.108 58 I HA 0.892 5.062 4.170 -0.001 0.000 0.312 58 I C 0.149 176.282 176.117 0.027 0.000 1.095 58 I CA -0.603 60.715 61.300 0.029 0.000 1.000 58 I CB 2.550 40.569 38.000 0.032 0.000 1.229 58 I HN 0.653 nan 8.210 nan 0.000 0.454 59 T N -1.086 113.481 114.554 0.021 0.000 2.897 59 T HA 0.327 4.677 4.350 -0.001 0.000 0.278 59 T C 0.753 175.466 174.700 0.022 0.000 0.981 59 T CA -0.510 61.601 62.100 0.018 0.000 0.973 59 T CB 1.798 70.674 68.868 0.013 0.000 1.092 59 T HN 0.895 nan 8.240 nan 0.000 0.543 60 K N -0.001 120.410 120.400 0.019 0.000 2.057 60 K HA -0.158 4.161 4.320 -0.001 0.000 0.207 60 K C 1.444 178.061 176.600 0.029 0.000 1.049 60 K CA 1.793 58.093 56.287 0.021 0.000 0.931 60 K CB -0.366 32.142 32.500 0.014 0.000 0.714 60 K HN 0.596 nan 8.250 nan 0.000 0.440 61 D N 0.831 121.244 120.400 0.023 0.000 2.123 61 D HA -0.156 4.483 4.640 -0.001 0.000 0.196 61 D C 1.695 178.014 176.300 0.032 0.000 0.992 61 D CA 1.278 55.292 54.000 0.024 0.000 0.833 61 D CB -0.073 40.736 40.800 0.014 0.000 0.954 61 D HN 0.378 nan 8.370 nan 0.000 0.455 62 E N 0.362 120.578 120.200 0.026 0.000 2.072 62 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 62 E C 2.101 178.722 176.600 0.034 0.000 0.985 62 E CA 0.935 57.348 56.400 0.022 0.000 0.801 62 E CB -0.044 29.664 29.700 0.013 0.000 0.750 62 E HN 0.205 nan 8.360 nan 0.000 0.452 63 A N 1.391 124.240 122.820 0.048 0.000 1.877 63 A HA -0.251 4.068 4.320 -0.001 0.000 0.216 63 A C 1.926 179.586 177.584 0.128 0.000 1.186 63 A CA 1.608 53.688 52.037 0.071 0.000 0.620 63 A CB -0.415 18.618 19.000 0.056 0.000 0.822 63 A HN 0.149 nan 8.150 nan 0.000 0.443 64 E N -0.730 119.548 120.200 0.130 0.000 2.150 64 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 64 E C 2.045 178.766 176.600 0.201 0.000 0.985 64 E CA 1.252 57.781 56.400 0.215 0.000 0.814 64 E CB -0.061 29.725 29.700 0.143 0.000 0.752 64 E HN 0.674 nan 8.360 nan 0.000 0.466 65 K N 0.983 121.452 120.400 0.115 0.000 2.057 65 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 65 K C 1.981 178.642 176.600 0.103 0.000 1.050 65 K CA 0.830 57.167 56.287 0.084 0.000 0.935 65 K CB -0.001 32.522 32.500 0.039 0.000 0.715 65 K HN 0.056 nan 8.250 nan 0.000 0.439 66 L N 0.210 121.480 121.223 0.079 0.000 2.083 66 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 66 L C 2.407 179.424 176.870 0.246 0.000 1.083 66 L CA 0.948 55.803 54.840 0.024 0.000 0.752 66 L CB -0.518 41.433 42.059 -0.181 0.000 0.899 66 L HN 0.226 nan 8.230 nan 0.000 0.433 67 F N 1.449 121.495 119.950 0.161 0.000 2.102 67 F HA -0.190 4.337 4.527 -0.001 0.000 0.298 67 F C 2.460 178.452 175.800 0.319 0.000 1.105 67 F CA 1.403 59.574 58.000 0.284 0.000 1.239 67 F CB -0.587 38.568 39.000 0.259 0.000 0.991 67 F HN 0.096 nan 8.300 nan 0.000 0.474 68 N N 0.611 119.481 118.700 0.285 0.000 2.094 68 N HA -0.217 4.523 4.740 -0.001 0.000 0.191 68 N C 1.835 177.439 175.510 0.157 0.000 1.023 68 N CA 1.741 54.907 53.050 0.194 0.000 0.857 68 N CB -0.557 37.992 38.487 0.104 0.000 1.013 68 N HN 0.530 nan 8.380 nan 0.000 0.426 69 Q N 0.226 120.114 119.800 0.146 0.000 2.084 69 Q HA -0.103 4.236 4.340 -0.001 0.000 0.202 69 Q C 1.106 177.184 176.000 0.130 0.000 0.978 69 Q CA 1.081 56.951 55.803 0.111 0.000 0.844 69 Q CB -0.010 28.779 28.738 0.083 0.000 0.898 69 Q HN 0.349 nan 8.270 nan 0.000 0.426 70 D N -0.001 120.526 120.400 0.213 0.000 2.144 70 D HA -0.104 4.535 4.640 -0.001 0.000 0.200 70 D C 1.989 178.422 176.300 0.221 0.000 0.978 70 D CA 0.819 54.951 54.000 0.220 0.000 0.833 70 D CB -0.082 40.899 40.800 0.301 0.000 0.961 70 D HN 0.046 nan 8.370 nan 0.000 0.470 71 V N 1.046 121.064 119.914 0.173 0.000 2.358 71 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 71 V C 2.133 178.216 176.094 -0.018 0.000 1.047 71 V CA 1.856 64.138 62.300 -0.030 0.000 1.035 71 V CB -0.462 31.010 31.823 -0.585 0.000 0.658 71 V HN 0.092 nan 8.190 nan 0.000 0.452 72 D N 0.258 120.671 120.400 0.022 0.000 2.117 72 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 72 D C 2.120 178.425 176.300 0.007 0.000 0.987 72 D CA 1.544 55.556 54.000 0.020 0.000 0.829 72 D CB -0.166 40.661 40.800 0.045 0.000 0.961 72 D HN 0.365 nan 8.370 nan 0.000 0.460 73 A N 0.409 123.243 122.820 0.023 0.000 1.933 73 A HA 0.001 4.320 4.320 -0.001 0.000 0.218 73 A C 2.357 179.934 177.584 -0.011 0.000 1.175 73 A CA 2.222 54.262 52.037 0.004 0.000 0.628 73 A CB -1.086 17.920 19.000 0.010 0.000 0.814 73 A HN 0.337 nan 8.150 nan 0.000 0.444 74 A N -0.458 122.369 122.820 0.011 0.000 1.858 74 A HA -0.024 4.295 4.320 -0.001 0.000 0.216 74 A C 2.244 179.803 177.584 -0.041 0.000 1.190 74 A CA 1.885 53.929 52.037 0.011 0.000 0.617 74 A CB -1.125 17.936 19.000 0.102 0.000 0.827 74 A HN 0.422 nan 8.150 nan 0.000 0.443 75 V N 0.023 119.902 119.914 -0.060 0.000 2.252 75 V HA -0.325 3.794 4.120 -0.001 0.000 0.249 75 V C 2.664 178.661 176.094 -0.161 0.000 1.056 75 V CA 2.478 64.697 62.300 -0.135 0.000 1.022 75 V CB -0.872 30.888 31.823 -0.105 0.000 0.641 75 V HN 0.530 nan 8.190 nan 0.000 0.445 76 R N -0.070 120.373 120.500 -0.094 0.000 2.096 76 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 76 R C 2.451 178.703 176.300 -0.079 0.000 1.127 76 R CA 1.373 57.425 56.100 -0.080 0.000 0.968 76 R CB -0.778 29.495 30.300 -0.044 0.000 0.861 76 R HN 0.626 nan 8.270 nan 0.000 0.440 77 G N 0.935 109.693 108.800 -0.070 0.000 2.418 77 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.217 77 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.217 77 G C 1.418 176.271 174.900 -0.078 0.000 1.158 77 G CA 0.500 45.563 45.100 -0.062 0.000 0.771 77 G HN 0.164 nan 8.290 nan 0.000 0.545 78 I N 0.476 120.977 120.570 -0.116 0.000 2.163 78 I HA -0.162 4.007 4.170 -0.001 0.000 0.243 78 I C 2.561 178.585 176.117 -0.155 0.000 1.085 78 I CA 0.902 62.115 61.300 -0.145 0.000 1.347 78 I CB -0.127 37.719 38.000 -0.257 0.000 1.044 78 I HN 0.119 nan 8.210 nan 0.000 0.408 79 L N -0.323 120.784 121.223 -0.193 0.000 2.376 79 L HA -0.103 4.236 4.340 -0.001 0.000 0.219 79 L C 2.417 179.243 176.870 -0.074 0.000 1.133 79 L CA 0.873 55.625 54.840 -0.146 0.000 0.816 79 L CB -0.475 41.494 42.059 -0.149 0.000 0.933 79 L HN 0.146 nan 8.230 nan 0.000 0.449 80 R N -0.377 120.085 120.500 -0.065 0.000 2.280 80 R HA 0.066 4.405 4.340 -0.001 0.000 0.195 80 R C 0.619 176.901 176.300 -0.029 0.000 0.935 80 R CA -0.106 55.970 56.100 -0.039 0.000 1.033 80 R CB 0.166 30.444 30.300 -0.037 0.000 0.964 80 R HN 0.234 nan 8.270 nan 0.000 0.489 81 N N 0.469 119.150 118.700 -0.032 0.000 2.434 81 N HA 0.073 4.813 4.740 -0.001 0.000 0.272 81 N C 0.405 175.911 175.510 -0.007 0.000 1.040 81 N CA 0.143 53.182 53.050 -0.019 0.000 0.956 81 N CB 1.820 40.295 38.487 -0.020 0.000 1.108 81 N HN 0.003 nan 8.380 nan 0.000 0.481 82 A N 4.315 127.134 122.820 -0.002 0.000 2.019 82 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 82 A C 1.885 179.475 177.584 0.010 0.000 1.164 82 A CA 1.460 53.499 52.037 0.004 0.000 0.644 82 A CB -0.029 18.973 19.000 0.003 0.000 0.805 82 A HN 0.753 nan 8.150 nan 0.000 0.449 83 K N -0.886 119.521 120.400 0.011 0.000 2.242 83 K HA 0.301 4.620 4.320 -0.001 0.000 0.200 83 K C 1.631 178.247 176.600 0.026 0.000 1.050 83 K CA 0.427 56.724 56.287 0.017 0.000 0.981 83 K CB -0.033 32.477 32.500 0.017 0.000 0.795 83 K HN 0.447 nan 8.250 nan 0.000 0.477 84 L N 0.278 121.515 121.223 0.023 0.000 2.168 84 L HA 0.032 4.372 4.340 -0.001 0.000 0.203 84 L C 2.316 179.228 176.870 0.069 0.000 1.078 84 L CA 0.714 55.578 54.840 0.040 0.000 0.780 84 L CB -0.258 41.811 42.059 0.018 0.000 0.939 84 L HN 0.069 nan 8.230 nan 0.000 0.451 85 K N 0.677 121.101 120.400 0.040 0.000 2.059 85 K HA -0.196 4.123 4.320 -0.001 0.000 0.212 85 K C -0.598 176.068 176.600 0.111 0.000 1.050 85 K CA 1.892 58.215 56.287 0.059 0.000 0.927 85 K CB -0.750 31.763 32.500 0.021 0.000 0.714 85 K HN 0.173 nan 8.250 nan 0.000 0.447 86 P HA -0.105 nan 4.420 nan 0.000 0.218 86 P C 1.397 178.751 177.300 0.090 0.000 1.149 86 P CA 0.930 64.074 63.100 0.073 0.000 0.817 86 P CB 0.032 31.758 31.700 0.044 0.000 0.785 87 V N -1.124 118.850 119.914 0.099 0.000 2.307 87 V HA -0.257 3.863 4.120 -0.001 0.000 0.245 87 V C 2.435 178.619 176.094 0.150 0.000 1.045 87 V CA 1.651 64.013 62.300 0.105 0.000 1.024 87 V CB -1.512 30.363 31.823 0.087 0.000 0.651 87 V HN -0.008 nan 8.190 nan 0.000 0.449 88 Y N 1.501 121.833 120.300 0.053 0.000 2.128 88 Y HA -0.288 4.260 4.550 -0.003 0.000 0.284 88 Y C 2.425 178.356 175.900 0.052 0.000 1.154 88 Y CA 2.165 60.299 58.100 0.057 0.000 1.149 88 Y CB -0.297 38.187 38.460 0.039 0.000 0.976 88 Y HN 0.308 nan 8.280 nan 0.000 0.505 89 D N -0.836 119.696 120.400 0.220 0.000 2.182 89 D HA -0.182 4.457 4.640 -0.001 0.000 0.201 89 D C 2.402 178.729 176.300 0.045 0.000 0.986 89 D CA 1.653 55.728 54.000 0.125 0.000 0.847 89 D CB -0.492 40.378 40.800 0.117 0.000 0.942 89 D HN 0.487 nan 8.370 nan 0.000 0.467 90 S N -0.579 115.152 115.700 0.053 0.000 2.461 90 S HA -0.008 4.461 4.470 -0.001 0.000 0.228 90 S C 1.064 175.697 174.600 0.056 0.000 1.005 90 S CA -0.024 58.206 58.200 0.050 0.000 0.942 90 S CB -0.173 63.062 63.200 0.057 0.000 0.776 90 S HN 0.098 nan 8.310 nan 0.000 0.514 91 L N 2.708 123.937 121.223 0.010 0.000 2.439 91 L HA 0.391 4.730 4.340 -0.001 0.000 0.259 91 L C 0.598 177.421 176.870 -0.078 0.000 1.129 91 L CA -0.953 53.891 54.840 0.006 0.000 0.803 91 L CB 0.439 42.476 42.059 -0.037 0.000 1.161 91 L HN 0.378 nan 8.230 nan 0.000 0.462 92 D N 0.647 121.000 120.400 -0.079 0.000 2.411 92 D HA 0.140 4.779 4.640 -0.001 0.000 0.251 92 D C 0.737 176.930 176.300 -0.179 0.000 1.201 92 D CA -0.179 53.753 54.000 -0.113 0.000 0.996 92 D CB 1.370 42.102 40.800 -0.114 0.000 1.101 92 D HN 0.552 nan 8.370 nan 0.000 0.504 93 A N 0.472 123.202 122.820 -0.150 0.000 1.908 93 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 93 A C 2.390 179.850 177.584 -0.207 0.000 1.181 93 A CA 1.744 53.697 52.037 -0.140 0.000 0.627 93 A CB -0.987 17.985 19.000 -0.048 0.000 0.818 93 A HN 0.432 nan 8.150 nan 0.000 0.445 94 V N 0.044 119.761 119.914 -0.328 0.000 2.261 94 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 94 V C 2.614 178.362 176.094 -0.577 0.000 1.047 94 V CA 2.292 64.212 62.300 -0.635 0.000 1.015 94 V CB -0.866 30.456 31.823 -0.835 0.000 0.642 94 V HN 0.538 nan 8.190 nan 0.000 0.446 95 R N -0.322 119.910 120.500 -0.446 0.000 2.120 95 R HA -0.116 4.224 4.340 -0.001 0.000 0.234 95 R C 2.499 178.646 176.300 -0.254 0.000 1.123 95 R CA 1.198 57.075 56.100 -0.372 0.000 0.975 95 R CB -0.365 29.809 30.300 -0.209 0.000 0.866 95 R HN 0.484 nan 8.270 nan 0.000 0.446 96 R N 0.423 120.772 120.500 -0.252 0.000 2.105 96 R HA -0.111 4.228 4.340 -0.001 0.000 0.239 96 R C 2.334 178.588 176.300 -0.077 0.000 1.135 96 R CA 1.461 57.400 56.100 -0.267 0.000 0.967 96 R CB -0.357 29.621 30.300 -0.537 0.000 0.861 96 R HN 0.215 nan 8.270 nan 0.000 0.442 97 A N 1.046 123.789 122.820 -0.128 0.000 1.933 97 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 97 A C 2.333 179.839 177.584 -0.131 0.000 1.175 97 A CA 1.642 53.642 52.037 -0.061 0.000 0.628 97 A CB -0.546 18.475 19.000 0.034 0.000 0.814 97 A HN 0.407 nan 8.150 nan 0.000 0.444 98 A N -0.713 121.909 122.820 -0.329 0.000 1.930 98 A HA 0.008 4.327 4.320 -0.001 0.000 0.217 98 A C 2.101 179.549 177.584 -0.225 0.000 1.175 98 A CA 1.643 53.385 52.037 -0.490 0.000 0.627 98 A CB -0.490 17.713 19.000 -1.329 0.000 0.815 98 A HN 0.619 nan 8.150 nan 0.000 0.443 99 L N -0.178 121.045 121.223 0.001 0.000 2.109 99 L HA 0.017 4.356 4.340 -0.001 0.000 0.207 99 L C 2.134 179.083 176.870 0.131 0.000 1.086 99 L CA 1.374 56.360 54.840 0.244 0.000 0.760 99 L CB -0.327 41.936 42.059 0.340 0.000 0.910 99 L HN 0.419 nan 8.230 nan 0.000 0.437 100 I N -0.270 120.368 120.570 0.113 0.000 2.286 100 I HA -0.293 3.876 4.170 -0.001 0.000 0.248 100 I C 2.330 178.493 176.117 0.076 0.000 1.115 100 I CA 1.288 62.640 61.300 0.086 0.000 1.392 100 I CB -0.610 37.426 38.000 0.059 0.000 1.065 100 I HN 0.432 nan 8.210 nan 0.000 0.418 101 N N 1.494 120.217 118.700 0.038 0.000 2.084 101 N HA -0.191 4.549 4.740 -0.001 0.000 0.190 101 N C 1.958 177.544 175.510 0.127 0.000 1.030 101 N CA 1.754 54.843 53.050 0.065 0.000 0.849 101 N CB -0.106 38.407 38.487 0.044 0.000 1.012 101 N HN 0.278 nan 8.380 nan 0.000 0.423 102 M N -0.071 119.562 119.600 0.054 0.000 2.117 102 M HA -0.128 4.351 4.480 -0.001 0.000 0.262 102 M C 2.169 178.428 176.300 -0.067 0.000 1.065 102 M CA 1.054 56.302 55.300 -0.087 0.000 1.114 102 M CB -0.086 32.348 32.600 -0.277 0.000 1.361 102 M HN -0.044 nan 8.290 nan 0.000 0.408 103 V N -0.317 119.596 119.914 -0.001 0.000 2.427 103 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 103 V C 2.063 178.201 176.094 0.073 0.000 1.051 103 V CA 1.684 63.987 62.300 0.005 0.000 1.048 103 V CB -0.733 31.096 31.823 0.010 0.000 0.666 103 V HN 0.388 nan 8.190 nan 0.000 0.456 104 F N 0.749 120.692 119.950 -0.011 0.000 2.171 104 F HA -0.214 4.312 4.527 -0.002 0.000 0.300 104 F C 2.532 178.355 175.800 0.039 0.000 1.090 104 F CA 2.327 60.340 58.000 0.022 0.000 1.293 104 F CB -0.144 38.887 39.000 0.052 0.000 1.013 104 F HN 0.151 nan 8.300 nan 0.000 0.486 105 Q N 0.194 120.182 119.800 0.313 0.000 2.062 105 Q HA -0.162 4.177 4.340 -0.001 0.000 0.196 105 Q C 2.053 178.104 176.000 0.086 0.000 0.967 105 Q CA 1.937 57.881 55.803 0.234 0.000 0.832 105 Q CB -0.123 28.789 28.738 0.290 0.000 0.899 105 Q HN 0.627 nan 8.270 nan 0.000 0.442 106 M N -2.299 117.307 119.600 0.010 0.000 2.367 106 M HA 0.398 4.877 4.480 -0.001 0.000 0.256 106 M C 0.470 176.748 176.300 -0.038 0.000 1.091 106 M CA 0.676 55.962 55.300 -0.023 0.000 1.049 106 M CB 1.253 33.812 32.600 -0.068 0.000 1.406 106 M HN 0.111 nan 8.290 nan 0.000 0.498 107 G N 2.093 110.860 108.800 -0.054 0.000 2.692 107 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.686 107 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.686 107 G C -0.097 174.773 174.900 -0.051 0.000 1.243 107 G CA 0.024 45.090 45.100 -0.058 0.000 0.782 107 G HN 0.553 nan 8.290 nan 0.000 0.625 108 E N -0.307 119.866 120.200 -0.044 0.000 2.077 108 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 108 E C 2.337 178.924 176.600 -0.022 0.000 0.989 108 E CA 2.054 58.433 56.400 -0.036 0.000 0.800 108 E CB -0.205 29.474 29.700 -0.035 0.000 0.746 108 E HN 0.595 nan 8.360 nan 0.000 0.452 109 T N -0.036 114.509 114.554 -0.015 0.000 2.746 109 T HA -0.086 4.263 4.350 -0.001 0.000 0.267 109 T C 1.667 176.383 174.700 0.026 0.000 1.039 109 T CA 1.192 63.294 62.100 0.003 0.000 1.142 109 T CB -0.514 68.354 68.868 0.000 0.000 0.866 109 T HN 0.420 nan 8.240 nan 0.000 0.444 110 G N 1.115 109.929 108.800 0.023 0.000 2.421 110 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.216 110 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.216 110 G C 1.703 176.662 174.900 0.100 0.000 1.171 110 G CA 0.886 46.029 45.100 0.073 0.000 0.775 110 G HN 0.432 nan 8.290 nan 0.000 0.543 111 V N 1.779 121.662 119.914 -0.052 0.000 2.332 111 V HA -0.159 3.961 4.120 -0.001 0.000 0.248 111 V C 3.328 179.434 176.094 0.020 0.000 1.055 111 V CA 1.940 64.146 62.300 -0.156 0.000 1.038 111 V CB -0.968 30.722 31.823 -0.221 0.000 0.651 111 V HN 0.468 nan 8.190 nan 0.000 0.450 112 A N 0.638 123.478 122.820 0.032 0.000 2.076 112 A HA -0.093 4.226 4.320 -0.001 0.000 0.220 112 A C 2.310 179.947 177.584 0.089 0.000 1.160 112 A CA 1.723 53.789 52.037 0.048 0.000 0.653 112 A CB -0.975 18.040 19.000 0.025 0.000 0.801 112 A HN 0.568 nan 8.150 nan 0.000 0.455 113 G N -1.795 107.089 108.800 0.138 0.000 2.534 113 G HA2 0.047 4.006 3.960 -0.001 0.000 0.217 113 G HA3 0.047 4.006 3.960 -0.001 0.000 0.217 113 G C 0.410 175.397 174.900 0.145 0.000 1.128 113 G CA 0.077 45.254 45.100 0.127 0.000 0.784 113 G HN 0.371 nan 8.290 nan 0.000 0.542 114 F N 2.332 122.261 119.950 -0.036 0.000 2.705 114 F HA 0.239 4.764 4.527 -0.003 0.000 0.355 114 F C 1.998 177.776 175.800 -0.036 0.000 1.172 114 F CA -0.622 57.356 58.000 -0.036 0.000 1.332 114 F CB -0.695 38.268 39.000 -0.061 0.000 1.621 114 F HN -0.080 nan 8.300 nan 0.000 0.605 115 T N -0.313 114.286 114.554 0.076 0.000 2.624 115 T HA -0.269 4.081 4.350 -0.001 0.000 0.268 115 T C 2.045 176.758 174.700 0.022 0.000 1.041 115 T CA 1.935 64.058 62.100 0.037 0.000 1.159 115 T CB -0.072 68.802 68.868 0.011 0.000 0.863 115 T HN 0.355 nan 8.240 nan 0.000 0.434 116 N N 1.006 119.710 118.700 0.007 0.000 2.142 116 N HA -0.030 4.709 4.740 -0.001 0.000 0.186 116 N C 2.193 177.704 175.510 0.002 0.000 1.023 116 N CA 1.178 54.224 53.050 -0.005 0.000 0.852 116 N CB -0.539 37.936 38.487 -0.020 0.000 0.998 116 N HN 0.320 nan 8.380 nan 0.000 0.424 117 S N 1.366 117.086 115.700 0.034 0.000 2.383 117 S HA 0.064 4.533 4.470 -0.001 0.000 0.227 117 S C 2.176 176.763 174.600 -0.022 0.000 1.026 117 S CA 0.471 58.688 58.200 0.028 0.000 0.981 117 S CB -0.215 63.050 63.200 0.109 0.000 0.818 117 S HN 0.232 nan 8.310 nan 0.000 0.472 118 L N 1.140 122.365 121.223 0.003 0.000 2.083 118 L HA -0.081 4.258 4.340 -0.001 0.000 0.209 118 L C 2.787 179.640 176.870 -0.028 0.000 1.083 118 L CA 1.261 56.089 54.840 -0.020 0.000 0.752 118 L CB -0.428 41.639 42.059 0.012 0.000 0.899 118 L HN 0.267 nan 8.230 nan 0.000 0.433 119 R N 0.335 120.821 120.500 -0.024 0.000 2.092 119 R HA -0.131 4.208 4.340 -0.001 0.000 0.231 119 R C 2.276 178.536 176.300 -0.066 0.000 1.119 119 R CA 1.286 57.364 56.100 -0.037 0.000 0.970 119 R CB -0.106 30.177 30.300 -0.029 0.000 0.864 119 R HN 0.280 nan 8.270 nan 0.000 0.440 120 M N 0.449 120.007 119.600 -0.070 0.000 2.175 120 M HA -0.126 4.353 4.480 -0.001 0.000 0.264 120 M C 2.140 178.349 176.300 -0.152 0.000 1.063 120 M CA 1.398 56.635 55.300 -0.105 0.000 1.119 120 M CB -0.075 32.480 32.600 -0.076 0.000 1.377 120 M HN 0.161 nan 8.290 nan 0.000 0.415 121 L N -0.419 120.744 121.223 -0.100 0.000 2.027 121 L HA -0.231 4.108 4.340 -0.001 0.000 0.206 121 L C 2.640 179.459 176.870 -0.085 0.000 1.074 121 L CA 1.431 56.246 54.840 -0.042 0.000 0.745 121 L CB -0.668 41.376 42.059 -0.025 0.000 0.898 121 L HN 0.375 nan 8.230 nan 0.000 0.433 122 Q N -0.007 119.756 119.800 -0.061 0.000 2.181 122 Q HA -0.252 4.088 4.340 -0.001 0.000 0.205 122 Q C 1.950 177.877 176.000 -0.122 0.000 0.980 122 Q CA 1.493 57.267 55.803 -0.049 0.000 0.862 122 Q CB 0.098 28.822 28.738 -0.023 0.000 0.905 122 Q HN 0.551 nan 8.270 nan 0.000 0.429 123 Q N -0.290 119.400 119.800 -0.184 0.000 2.403 123 Q HA 0.029 4.368 4.340 -0.001 0.000 0.203 123 Q C -0.394 175.377 176.000 -0.382 0.000 0.932 123 Q CA 0.208 55.879 55.803 -0.219 0.000 0.945 123 Q CB 0.472 29.105 28.738 -0.175 0.000 1.045 123 Q HN 0.202 nan 8.270 nan 0.000 0.511 124 K N 0.339 120.343 120.400 -0.660 0.000 3.192 124 K HA -0.193 4.126 4.320 -0.001 0.000 0.278 124 K C -0.663 175.121 176.600 -1.360 0.000 1.164 124 K CA 0.507 55.948 56.287 -1.410 0.000 0.816 124 K CB -1.302 30.684 32.500 -0.856 0.000 1.256 124 K HN 0.255 nan 8.250 nan 0.000 0.497 125 R N 0.391 120.410 120.500 -0.801 0.000 3.171 125 R HA 0.095 4.434 4.340 -0.001 0.000 0.241 125 R C 0.719 176.863 176.300 -0.261 0.000 1.421 125 R CA -0.323 55.512 56.100 -0.442 0.000 1.444 125 R CB -0.176 29.981 30.300 -0.238 0.000 1.247 125 R HN 0.276 nan 8.270 nan 0.000 0.636 126 W N 0.760 122.062 121.300 0.002 0.000 2.333 126 W HA -0.196 4.464 4.660 -0.000 0.000 0.316 126 W C 1.279 177.812 176.519 0.023 0.000 1.215 126 W CA 0.506 57.862 57.345 0.019 0.000 1.278 126 W CB -0.093 29.389 29.460 0.036 0.000 1.154 126 W HN 0.364 nan 8.180 nan 0.000 0.486 127 D N 0.212 120.739 120.400 0.211 0.000 2.117 127 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 127 D C 1.848 178.195 176.300 0.078 0.000 0.987 127 D CA 1.628 55.705 54.000 0.128 0.000 0.829 127 D CB -0.505 40.348 40.800 0.088 0.000 0.961 127 D HN 0.326 nan 8.370 nan 0.000 0.460 128 E N 0.681 120.906 120.200 0.041 0.000 2.047 128 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 128 E C 2.140 178.755 176.600 0.024 0.000 0.987 128 E CA 1.014 57.422 56.400 0.013 0.000 0.799 128 E CB -0.139 29.547 29.700 -0.023 0.000 0.752 128 E HN 0.205 nan 8.360 nan 0.000 0.449 129 A N 1.759 124.601 122.820 0.037 0.000 1.940 129 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 129 A C 2.436 180.066 177.584 0.078 0.000 1.176 129 A CA 1.731 53.791 52.037 0.039 0.000 0.631 129 A CB -0.684 18.341 19.000 0.042 0.000 0.814 129 A HN 0.293 nan 8.150 nan 0.000 0.446 130 A N -0.745 122.146 122.820 0.117 0.000 1.933 130 A HA 0.024 4.343 4.320 -0.001 0.000 0.218 130 A C 2.225 179.848 177.584 0.066 0.000 1.175 130 A CA 1.717 53.834 52.037 0.133 0.000 0.628 130 A CB -0.808 18.284 19.000 0.153 0.000 0.814 130 A HN 0.368 nan 8.150 nan 0.000 0.444 131 V N 0.894 120.829 119.914 0.035 0.000 2.358 131 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 131 V C 2.461 178.544 176.094 -0.018 0.000 1.047 131 V CA 2.070 64.363 62.300 -0.012 0.000 1.035 131 V CB -0.820 30.998 31.823 -0.008 0.000 0.658 131 V HN 0.732 nan 8.190 nan 0.000 0.452 132 N N 0.145 118.854 118.700 0.015 0.000 2.142 132 N HA -0.100 4.639 4.740 -0.001 0.000 0.186 132 N C 1.896 177.453 175.510 0.079 0.000 1.023 132 N CA 1.184 54.247 53.050 0.023 0.000 0.852 132 N CB -0.030 38.470 38.487 0.022 0.000 0.998 132 N HN 0.408 nan 8.380 nan 0.000 0.424 133 L N 0.844 122.161 121.223 0.156 0.000 2.187 133 L HA -0.134 4.205 4.340 -0.001 0.000 0.213 133 L C 2.433 179.495 176.870 0.319 0.000 1.100 133 L CA 1.128 56.180 54.840 0.353 0.000 0.765 133 L CB -0.346 41.970 42.059 0.428 0.000 0.904 133 L HN 0.185 nan 8.230 nan 0.000 0.437 134 A N -0.446 122.366 122.820 -0.013 0.000 2.119 134 A HA -0.077 4.242 4.320 -0.001 0.000 0.216 134 A C 1.296 178.702 177.584 -0.296 0.000 1.152 134 A CA 0.621 52.371 52.037 -0.479 0.000 0.708 134 A CB -0.193 18.289 19.000 -0.864 0.000 0.805 134 A HN 0.271 nan 8.150 nan 0.000 0.460 135 K N 1.805 122.159 120.400 -0.076 0.000 2.518 135 K HA 0.252 4.572 4.320 -0.001 0.000 0.244 135 K C -0.627 175.997 176.600 0.041 0.000 1.232 135 K CA 0.163 56.436 56.287 -0.022 0.000 1.189 135 K CB -0.072 32.408 32.500 -0.033 0.000 1.737 135 K HN 0.481 nan 8.250 nan 0.000 0.333 136 S N -1.100 114.687 115.700 0.144 0.000 2.579 136 S HA 0.299 4.768 4.470 -0.001 0.000 0.272 136 S C 0.556 175.313 174.600 0.262 0.000 1.141 136 S CA -1.170 57.148 58.200 0.197 0.000 0.843 136 S CB 2.099 65.547 63.200 0.413 0.000 1.122 136 S HN 0.469 nan 8.310 nan 0.000 0.468 137 R N -0.154 120.480 120.500 0.224 0.000 2.105 137 R HA -0.125 4.214 4.340 -0.001 0.000 0.239 137 R C 1.847 178.327 176.300 0.301 0.000 1.135 137 R CA 2.020 58.250 56.100 0.216 0.000 0.967 137 R CB -0.458 29.947 30.300 0.175 0.000 0.861 137 R HN 0.805 nan 8.270 nan 0.000 0.442 138 W N 0.653 122.088 121.300 0.224 0.000 2.317 138 W HA -0.321 4.339 4.660 -0.000 0.000 0.318 138 W C 1.869 178.522 176.519 0.223 0.000 1.227 138 W CA 1.999 59.490 57.345 0.244 0.000 1.269 138 W CB -1.005 28.673 29.460 0.364 0.000 1.155 138 W HN 0.199 nan 8.180 nan 0.000 0.484 139 Y N 1.462 121.774 120.300 0.020 0.000 2.181 139 Y HA -0.224 4.326 4.550 -0.001 0.000 0.288 139 Y C 2.190 178.008 175.900 -0.137 0.000 1.146 139 Y CA 2.738 60.685 58.100 -0.255 0.000 1.164 139 Y CB -0.952 37.465 38.460 -0.072 0.000 0.982 139 Y HN 0.044 nan 8.280 nan 0.000 0.515 140 N N -0.752 118.011 118.700 0.104 0.000 2.270 140 N HA -0.160 4.579 4.740 -0.001 0.000 0.181 140 N C 1.680 177.153 175.510 -0.061 0.000 1.016 140 N CA 1.220 54.281 53.050 0.018 0.000 0.870 140 N CB -0.037 38.515 38.487 0.109 0.000 0.979 140 N HN 0.352 nan 8.380 nan 0.000 0.431 141 Q N -0.345 119.443 119.800 -0.021 0.000 2.096 141 Q HA 0.026 4.365 4.340 -0.001 0.000 0.197 141 Q C 0.510 176.461 176.000 -0.082 0.000 0.964 141 Q CA 1.134 56.924 55.803 -0.022 0.000 0.838 141 Q CB -0.140 28.627 28.738 0.049 0.000 0.906 141 Q HN 0.417 nan 8.270 nan 0.000 0.444 142 T N -1.522 112.938 114.554 -0.157 0.000 3.401 142 T HA 0.294 4.644 4.350 -0.001 0.000 0.341 142 T C -2.309 172.164 174.700 -0.379 0.000 1.674 142 T CA -1.599 60.383 62.100 -0.195 0.000 1.600 142 T CB 1.353 70.163 68.868 -0.096 0.000 0.974 142 T HN -0.096 nan 8.240 nan 0.000 0.672 143 P HA -0.080 nan 4.420 nan 0.000 0.217 143 P C 1.210 178.229 177.300 -0.467 0.000 1.150 143 P CA 1.051 63.746 63.100 -0.676 0.000 0.832 143 P CB 0.220 31.542 31.700 -0.630 0.000 0.787 144 N N -0.216 118.314 118.700 -0.283 0.000 2.216 144 N HA -0.117 4.622 4.740 -0.001 0.000 0.183 144 N C 2.014 177.417 175.510 -0.179 0.000 1.017 144 N CA 0.861 53.791 53.050 -0.200 0.000 0.861 144 N CB -0.622 37.781 38.487 -0.139 0.000 0.986 144 N HN 0.233 nan 8.380 nan 0.000 0.428 145 R N 0.945 121.348 120.500 -0.162 0.000 2.062 145 R HA 0.067 4.407 4.340 -0.001 0.000 0.229 145 R C 2.027 178.261 176.300 -0.109 0.000 1.128 145 R CA 1.212 57.267 56.100 -0.075 0.000 0.960 145 R CB -0.222 30.088 30.300 0.018 0.000 0.855 145 R HN 0.097 nan 8.270 nan 0.000 0.432 146 A N 1.615 124.206 122.820 -0.381 0.000 1.908 146 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 146 A C 2.031 179.494 177.584 -0.200 0.000 1.181 146 A CA 1.806 53.435 52.037 -0.679 0.000 0.627 146 A CB -0.429 17.800 19.000 -1.284 0.000 0.818 146 A HN 0.398 nan 8.150 nan 0.000 0.445 147 K N -0.735 119.587 120.400 -0.130 0.000 2.063 147 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 147 K C 2.343 178.948 176.600 0.008 0.000 1.048 147 K CA 1.545 57.843 56.287 0.018 0.000 0.928 147 K CB -0.208 32.282 32.500 -0.016 0.000 0.713 147 K HN 0.414 nan 8.250 nan 0.000 0.442 148 R N 0.402 120.862 120.500 -0.067 0.000 2.073 148 R HA -0.113 4.226 4.340 -0.001 0.000 0.234 148 R C 2.333 178.675 176.300 0.070 0.000 1.134 148 R CA 1.400 57.421 56.100 -0.133 0.000 0.952 148 R CB -0.477 29.581 30.300 -0.405 0.000 0.850 148 R HN 0.027 nan 8.270 nan 0.000 0.433 149 V N 1.357 121.383 119.914 0.187 0.000 2.358 149 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 149 V C 2.269 178.503 176.094 0.233 0.000 1.047 149 V CA 1.653 64.105 62.300 0.254 0.000 1.035 149 V CB -0.376 31.713 31.823 0.443 0.000 0.658 149 V HN 0.267 nan 8.190 nan 0.000 0.452 150 I N 0.062 120.832 120.570 0.334 0.000 2.226 150 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 150 I C 2.531 178.791 176.117 0.239 0.000 1.100 150 I CA 1.897 63.423 61.300 0.378 0.000 1.374 150 I CB -0.629 37.557 38.000 0.310 0.000 1.057 150 I HN 0.303 nan 8.210 nan 0.000 0.413 151 T N -0.138 114.496 114.554 0.132 0.000 2.788 151 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 151 T C 1.880 176.591 174.700 0.018 0.000 1.044 151 T CA 1.928 64.069 62.100 0.068 0.000 1.139 151 T CB -0.326 68.560 68.868 0.030 0.000 0.867 151 T HN 0.388 nan 8.240 nan 0.000 0.454 152 T N 1.629 116.176 114.554 -0.011 0.000 2.777 152 T HA -0.013 4.336 4.350 -0.001 0.000 0.266 152 T C 1.551 176.099 174.700 -0.255 0.000 1.040 152 T CA 0.923 62.924 62.100 -0.165 0.000 1.141 152 T CB -0.449 68.309 68.868 -0.183 0.000 0.868 152 T HN 0.265 nan 8.240 nan 0.000 0.444 153 F N 1.332 121.231 119.950 -0.085 0.000 2.134 153 F HA 0.064 4.591 4.527 -0.001 0.000 0.299 153 F C 2.598 178.273 175.800 -0.209 0.000 1.097 153 F CA 0.728 58.648 58.000 -0.134 0.000 1.264 153 F CB -0.411 38.616 39.000 0.045 0.000 1.001 153 F HN -0.022 nan 8.300 nan 0.000 0.479 154 R N -0.112 120.460 120.500 0.121 0.000 2.066 154 R HA -0.143 4.197 4.340 -0.001 0.000 0.232 154 R C 2.238 178.482 176.300 -0.092 0.000 1.131 154 R CA 2.094 58.246 56.100 0.088 0.000 0.955 154 R CB -0.452 29.921 30.300 0.121 0.000 0.851 154 R HN 0.423 nan 8.270 nan 0.000 0.432 155 T N -4.234 110.240 114.554 -0.133 0.000 3.044 155 T HA 0.155 4.505 4.350 -0.001 0.000 0.255 155 T C 1.295 175.823 174.700 -0.287 0.000 1.073 155 T CA 0.664 62.663 62.100 -0.167 0.000 1.125 155 T CB 0.512 69.326 68.868 -0.090 0.000 0.908 155 T HN 0.407 nan 8.240 nan 0.000 0.480 156 G N 1.757 110.327 108.800 -0.383 0.000 2.160 156 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.251 156 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.251 156 G C 0.230 174.892 174.900 -0.396 0.000 1.008 156 G CA 0.811 45.643 45.100 -0.446 0.000 0.724 156 G HN 1.262 nan 8.290 nan 0.000 0.514 157 T N -4.632 109.721 114.554 -0.336 0.000 2.888 157 T HA 0.597 4.947 4.350 -0.001 0.000 0.288 157 T C 0.350 174.887 174.700 -0.271 0.000 1.063 157 T CA -0.520 61.411 62.100 -0.282 0.000 1.010 157 T CB 1.334 70.147 68.868 -0.090 0.000 1.214 157 T HN 0.316 nan 8.240 nan 0.000 0.533 158 W N 0.275 121.577 121.300 0.003 0.000 3.325 158 W HA 0.261 4.921 4.660 -0.001 0.000 0.370 158 W C 0.819 177.398 176.519 0.100 0.000 1.169 158 W CA -0.605 56.781 57.345 0.067 0.000 1.874 158 W CB 0.041 29.521 29.460 0.035 0.000 1.076 158 W HN 0.721 nan 8.180 nan 0.000 0.684 159 D N 0.985 121.517 120.400 0.220 0.000 2.158 159 D HA -0.229 4.410 4.640 -0.001 0.000 0.197 159 D C 2.212 178.579 176.300 0.111 0.000 0.995 159 D CA 1.759 55.844 54.000 0.142 0.000 0.846 159 D CB -0.504 40.336 40.800 0.068 0.000 0.941 159 D HN 0.204 nan 8.370 nan 0.000 0.456 160 A N -0.770 122.105 122.820 0.090 0.000 2.172 160 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 160 A C 1.314 178.763 177.584 -0.225 0.000 1.154 160 A CA 0.762 52.746 52.037 -0.088 0.000 0.701 160 A CB -0.490 18.404 19.000 -0.177 0.000 0.789 160 A HN 0.287 nan 8.150 nan 0.000 0.465 161 Y N -0.485 119.876 120.300 0.101 0.000 2.444 161 Y HA 0.245 4.794 4.550 -0.002 0.000 0.249 161 Y C 1.035 176.956 175.900 0.036 0.000 1.134 161 Y CA -0.007 58.138 58.100 0.074 0.000 1.261 161 Y CB 0.381 38.903 38.460 0.103 0.000 1.143 161 Y HN 0.114 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.493 120.400 0.156 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.342 56.287 0.091 0.000 0.838 162 K CB 0.000 32.557 32.500 0.094 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543