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 2inq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 4.523 4.480 0.072 0.000 0.227 1 M C 0.000 176.356 176.300 0.093 0.000 1.140 1 M CA 0.000 55.341 55.300 0.068 0.000 0.988 1 M CB 0.000 32.637 32.600 0.061 0.000 1.302 2 I N 3.728 124.379 120.570 0.135 0.000 2.406 2 I HA 0.389 4.641 4.170 0.137 0.000 0.290 2 I C 0.007 176.251 176.117 0.211 0.000 0.999 2 I CA -0.452 60.954 61.300 0.177 0.000 1.124 2 I CB 0.911 39.074 38.000 0.271 0.000 1.289 2 I HN 0.124 nan 8.210 nan 0.000 0.441 3 S N 7.423 123.239 115.700 0.194 0.000 2.709 3 S HA 0.562 5.215 4.470 0.304 0.000 0.302 3 S C -1.726 173.010 174.600 0.228 0.000 1.127 3 S CA -0.641 57.719 58.200 0.267 0.000 0.905 3 S CB 2.190 65.627 63.200 0.395 0.000 1.151 3 S HN -0.046 nan 8.310 nan 0.000 0.510 4 L N 0.187 121.574 121.223 0.274 0.000 2.409 4 L HA 0.367 4.869 4.340 0.271 0.000 0.272 4 L C -1.984 175.051 176.870 0.275 0.000 0.980 4 L CA 0.106 55.101 54.840 0.259 0.000 0.826 4 L CB 4.125 46.311 42.059 0.211 0.000 1.268 4 L HN 0.481 8.802 8.230 0.317 0.099 0.407 5 I N 5.351 126.089 120.570 0.280 0.000 2.447 5 I HA 0.715 5.171 4.170 0.281 -0.117 0.287 5 I C -2.447 173.843 176.117 0.288 0.000 1.023 5 I CA -2.143 59.319 61.300 0.270 0.000 1.083 5 I CB 2.864 40.970 38.000 0.176 0.000 1.245 5 I HN -0.324 8.068 8.210 0.303 0.000 0.434 6 A N 5.880 128.796 122.820 0.159 0.000 2.608 6 A HA 0.238 4.735 4.320 0.295 0.000 0.292 6 A C -1.863 175.763 177.584 0.070 0.000 1.066 6 A CA -0.494 51.644 52.037 0.169 0.000 0.676 6 A CB 1.905 20.983 19.000 0.130 0.000 1.277 6 A HN -0.094 8.121 8.150 0.108 0.000 0.413 7 A N 2.310 125.217 122.820 0.144 0.000 2.621 7 A HA 0.544 4.857 4.320 -0.012 0.000 0.329 7 A C 0.253 177.942 177.584 0.177 0.000 1.458 7 A CA -0.597 51.493 52.037 0.089 0.000 1.052 7 A CB -0.500 18.569 19.000 0.115 0.000 1.142 7 A HN 0.167 nan 8.150 nan 0.000 0.523 8 L N 3.354 124.621 121.223 0.073 0.000 2.282 8 L HA 0.626 5.101 4.340 0.226 0.000 0.288 8 L C 0.970 177.957 176.870 0.194 0.000 1.033 8 L CA -0.906 54.020 54.840 0.144 0.000 0.807 8 L CB -0.002 42.061 42.059 0.006 0.000 1.209 8 L HN 0.037 nan 8.230 nan 0.000 0.423 9 A N 4.900 127.902 122.820 0.304 0.000 2.249 9 A HA 0.391 4.881 4.320 0.284 0.000 0.281 9 A C -0.687 176.992 177.584 0.159 0.000 1.127 9 A CA -1.068 51.145 52.037 0.293 0.000 0.833 9 A CB 0.994 20.206 19.000 0.353 0.000 1.140 9 A HN 0.255 nan 8.150 nan 0.000 0.502 10 V N -2.627 117.360 119.914 0.121 0.000 2.928 10 V HA -0.317 3.822 4.120 0.032 0.000 0.307 10 V C 0.971 177.113 176.094 0.080 0.000 1.105 10 V CA -0.067 62.272 62.300 0.065 0.000 1.223 10 V CB -0.048 31.805 31.823 0.050 0.000 0.930 10 V HN 0.008 8.280 8.190 0.138 0.000 0.499 11 D N 4.660 125.087 120.400 0.045 0.000 2.911 11 D HA -0.214 4.430 4.640 0.007 0.000 0.199 11 D C 0.580 176.942 176.300 0.103 0.000 1.041 11 D CA 0.993 55.025 54.000 0.054 0.000 1.013 11 D CB -0.945 39.909 40.800 0.091 0.000 1.093 11 D HN 0.521 nan 8.370 nan 0.000 0.431 12 R N -2.185 118.389 120.500 0.123 0.000 3.763 12 R HA -0.177 4.250 4.340 0.144 0.000 0.449 12 R C -0.759 175.712 176.300 0.284 0.000 1.030 12 R CA 0.037 56.246 56.100 0.183 0.000 1.126 12 R CB -1.055 29.349 30.300 0.174 0.000 1.786 12 R HN 0.106 nan 8.270 nan 0.000 0.522 13 V N 1.086 121.156 119.914 0.259 0.000 2.572 13 V HA -0.003 4.234 4.120 0.195 0.000 0.291 13 V C -0.177 176.023 176.094 0.177 0.000 1.039 13 V CA -0.092 62.325 62.300 0.196 0.000 1.055 13 V CB 0.076 31.963 31.823 0.107 0.000 0.969 13 V HN -0.304 nan 8.190 nan 0.000 0.482 14 I N 4.023 124.689 120.570 0.159 0.000 3.573 14 I HA 0.302 4.616 4.170 0.239 0.000 0.285 14 I C 1.128 177.305 176.117 0.100 0.000 1.203 14 I CA -1.585 59.837 61.300 0.203 0.000 1.033 14 I CB 1.151 39.348 38.000 0.328 0.000 1.348 14 I HN -0.172 8.112 8.210 0.123 0.000 0.525 15 G N 0.236 109.111 108.800 0.125 0.000 2.664 15 G HA2 0.040 3.997 3.960 -0.005 0.000 0.242 15 G HA3 0.040 4.048 3.960 0.081 0.000 0.242 15 G C -0.194 174.713 174.900 0.012 0.000 1.225 15 G CA -0.257 44.874 45.100 0.052 0.000 0.849 15 G HN -0.054 nan 8.290 nan 0.000 0.581 16 M N -1.341 118.243 119.600 -0.027 0.000 1.904 16 M HA 0.154 4.576 4.480 -0.097 0.000 0.203 16 M C 0.729 176.965 176.300 -0.107 0.000 1.379 16 M CA 0.283 55.535 55.300 -0.079 0.000 0.949 16 M CB 1.018 33.570 32.600 -0.081 0.000 1.612 16 M HN 0.225 nan 8.290 nan 0.000 0.585 17 E N 0.546 120.750 120.200 0.008 0.000 2.063 17 E HA -0.007 4.520 4.350 0.296 0.000 0.261 17 E C -0.977 175.663 176.600 0.066 0.000 1.078 17 E CA 0.053 56.541 56.400 0.147 0.000 1.828 17 E CB -0.035 29.768 29.700 0.172 0.000 3.457 17 E HN 0.109 nan 8.360 nan 0.000 1.008 18 N N 1.949 120.652 118.700 0.005 0.000 2.529 18 N HA 0.057 4.786 4.740 -0.018 0.000 0.278 18 N C -0.356 175.111 175.510 -0.071 0.000 1.146 18 N CA -0.129 52.903 53.050 -0.030 0.000 0.980 18 N CB 0.437 38.899 38.487 -0.041 0.000 1.124 18 N HN -0.058 nan 8.380 nan 0.000 0.458 19 A N 3.270 126.040 122.820 -0.083 0.000 2.511 19 A HA 0.003 4.253 4.320 -0.117 0.000 0.242 19 A C -0.055 177.386 177.584 -0.239 0.000 1.069 19 A CA -0.258 51.703 52.037 -0.128 0.000 0.763 19 A CB 0.504 19.447 19.000 -0.096 0.000 1.001 19 A HN 0.126 nan 8.150 nan 0.000 0.498 20 M N 1.119 120.474 119.600 -0.408 0.000 2.245 20 M HA 0.056 4.158 4.480 -0.631 0.000 0.344 20 M C -1.266 174.562 176.300 -0.786 0.000 1.170 20 M CA -3.780 51.044 55.300 -0.794 0.000 1.135 20 M CB -0.554 31.148 32.600 -1.496 0.000 1.574 20 M HN 0.025 8.101 8.290 -0.357 0.000 0.452 21 P HA 0.041 4.350 4.420 -0.186 0.000 0.241 21 P C -1.558 175.676 177.300 -0.111 0.000 1.760 21 P CA 0.304 63.230 63.100 -0.290 0.000 1.081 21 P CB -0.839 30.760 31.700 -0.168 0.000 1.975 22 W N 1.139 122.449 121.300 0.017 0.000 2.937 22 W HA 0.289 5.057 4.660 0.180 0.000 0.360 22 W C -1.552 175.007 176.519 0.067 0.000 1.215 22 W CA -0.757 56.627 57.345 0.065 0.000 1.183 22 W CB -0.183 29.251 29.460 -0.042 0.000 1.458 22 W HN -0.439 nan 8.180 nan 0.000 0.574 23 N N 1.057 120.023 118.700 0.442 0.000 2.732 23 N HA 0.157 5.048 4.740 0.250 0.000 0.230 23 N C -1.998 173.594 175.510 0.135 0.000 1.487 23 N CA 0.136 53.332 53.050 0.244 0.000 0.765 23 N CB -0.083 38.504 38.487 0.167 0.000 1.384 23 N HN 0.205 nan 8.380 nan 0.000 0.530 24 L N 3.358 124.603 121.223 0.037 0.000 2.407 24 L HA 0.598 4.896 4.340 -0.070 0.000 0.261 24 L C -1.040 175.749 176.870 -0.135 0.000 1.108 24 L CA -1.650 53.114 54.840 -0.127 0.000 0.995 24 L CB -0.286 41.551 42.059 -0.370 0.000 1.349 24 L HN 0.054 nan 8.230 nan 0.000 0.423 25 P HA -0.197 4.216 4.420 -0.012 0.000 0.219 25 P C -0.247 177.020 177.300 -0.055 0.000 1.146 25 P CA 0.947 64.029 63.100 -0.030 0.000 0.808 25 P CB 0.302 32.003 31.700 0.001 0.000 0.779 26 A N -2.326 120.411 122.820 -0.137 0.000 1.873 26 A HA -0.300 3.994 4.320 -0.043 0.000 0.218 26 A C 1.357 178.899 177.584 -0.071 0.000 1.193 26 A CA 2.638 54.586 52.037 -0.149 0.000 0.629 26 A CB -0.160 18.637 19.000 -0.338 0.000 0.826 26 A HN 0.253 8.565 8.150 -0.137 -0.244 0.447 27 D N -0.644 119.620 120.400 -0.227 0.000 2.104 27 D HA -0.343 4.441 4.640 0.241 0.000 0.194 27 D C 2.500 178.916 176.300 0.193 0.000 0.994 27 D CA 2.665 56.679 54.000 0.024 0.000 0.830 27 D CB -0.359 40.327 40.800 -0.190 0.000 0.959 27 D HN -0.117 7.981 8.370 -0.453 0.000 0.452 28 L N 0.349 121.615 121.223 0.072 0.000 1.990 28 L HA -0.230 4.178 4.340 0.112 0.000 0.213 28 L C 3.000 179.976 176.870 0.177 0.000 1.072 28 L CA 1.387 56.291 54.840 0.107 0.000 0.755 28 L CB -1.222 40.859 42.059 0.037 0.000 0.889 28 L HN 0.168 nan 8.230 nan 0.000 0.432 29 A N 1.113 124.007 122.820 0.122 0.000 1.883 29 A HA -0.187 4.182 4.320 0.082 0.000 0.217 29 A C 2.011 179.671 177.584 0.128 0.000 1.186 29 A CA 1.500 53.598 52.037 0.102 0.000 0.624 29 A CB -0.491 18.550 19.000 0.068 0.000 0.822 29 A HN 0.058 nan 8.150 nan 0.000 0.444 30 W N -0.730 120.560 121.300 -0.017 0.000 2.350 30 W HA -0.424 4.147 4.660 -0.149 0.000 0.289 30 W C 0.826 177.338 176.519 -0.012 0.000 1.215 30 W CA 1.890 59.189 57.345 -0.076 0.000 1.236 30 W CB 0.319 29.706 29.460 -0.121 0.000 1.130 30 W HN 0.251 8.525 8.180 0.328 0.103 0.541 31 F N 0.359 120.251 119.950 -0.096 0.000 2.051 31 F HA -0.485 3.862 4.527 -0.299 0.000 0.296 31 F C 1.015 176.665 175.800 -0.250 0.000 1.122 31 F CA 3.509 61.392 58.000 -0.195 0.000 1.201 31 F CB 0.022 38.998 39.000 -0.040 0.000 0.978 31 F HN -0.396 7.968 8.300 0.322 0.130 0.472 32 K N -1.671 118.686 120.400 -0.071 0.000 1.988 32 K HA -0.405 3.796 4.320 -0.198 0.000 0.221 32 K C 3.006 179.417 176.600 -0.314 0.000 1.053 32 K CA 2.890 59.078 56.287 -0.164 0.000 0.959 32 K CB 0.011 32.506 32.500 -0.008 0.000 0.728 32 K HN -0.361 8.016 8.250 0.212 0.000 0.447 33 R N -0.732 119.613 120.500 -0.258 0.000 2.224 33 R HA -0.379 3.817 4.340 -0.240 0.000 0.255 33 R C 2.134 178.154 176.300 -0.467 0.000 1.130 33 R CA 3.175 59.088 56.100 -0.311 0.000 0.957 33 R CB -0.500 29.657 30.300 -0.238 0.000 0.907 33 R HN -0.176 7.991 8.270 -0.170 0.000 0.446 34 N N -1.382 116.895 118.700 -0.705 0.000 2.398 34 N HA 0.053 4.362 4.740 -0.717 0.000 0.188 34 N C 0.858 175.909 175.510 -0.766 0.000 1.122 34 N CA 0.420 52.967 53.050 -0.838 0.000 0.866 34 N CB 0.035 37.775 38.487 -1.245 0.000 0.970 34 N HN 0.235 nan 8.380 nan 0.000 0.462 35 T N -0.471 113.653 114.554 -0.717 0.000 2.978 35 T HA 0.048 4.022 4.350 -0.627 0.000 0.248 35 T C 0.635 175.083 174.700 -0.421 0.000 1.018 35 T CA -0.207 61.490 62.100 -0.671 0.000 1.026 35 T CB 0.190 68.419 68.868 -1.065 0.000 1.032 35 T HN -0.574 nan 8.240 nan 0.000 0.485 36 L N 3.562 124.581 121.223 -0.340 0.000 2.573 36 L HA -0.222 4.005 4.340 -0.188 0.000 0.290 36 L C 0.386 177.144 176.870 -0.187 0.000 1.247 36 L CA -0.156 54.553 54.840 -0.217 0.000 0.876 36 L CB 0.612 42.567 42.059 -0.173 0.000 1.123 36 L HN -0.310 nan 8.230 nan 0.000 0.505 37 D N 2.563 122.880 120.400 -0.138 0.000 2.837 37 D HA -0.134 4.450 4.640 -0.093 0.000 0.230 37 D C -0.409 175.817 176.300 -0.124 0.000 1.152 37 D CA 0.660 54.593 54.000 -0.112 0.000 0.736 37 D CB -0.677 40.063 40.800 -0.099 0.000 1.084 37 D HN 0.202 nan 8.370 nan 0.000 0.429 38 K N 0.608 120.919 120.400 -0.149 0.000 2.507 38 K HA 0.276 4.519 4.320 -0.128 0.000 0.251 38 K C -3.027 173.490 176.600 -0.138 0.000 0.943 38 K CA -2.043 54.151 56.287 -0.154 0.000 0.794 38 K CB 2.002 34.370 32.500 -0.220 0.000 1.188 38 K HN -0.480 nan 8.250 nan 0.000 0.428 39 P HA 0.005 4.373 4.420 -0.087 0.000 0.269 39 P C -0.450 176.782 177.300 -0.112 0.000 1.209 39 P CA -0.471 62.573 63.100 -0.093 0.000 0.776 39 P CB 0.367 32.026 31.700 -0.068 0.000 0.876 40 V N -1.016 118.833 119.914 -0.107 0.000 2.876 40 V HA 0.945 4.985 4.120 -0.134 0.000 0.312 40 V C -1.655 174.364 176.094 -0.126 0.000 1.085 40 V CA -2.127 60.105 62.300 -0.112 0.000 0.945 40 V CB 3.305 35.090 31.823 -0.062 0.000 1.017 40 V HN -0.080 nan 8.190 nan 0.000 0.428 41 I N 3.456 123.929 120.570 -0.162 0.000 2.447 41 I HA 0.379 4.695 4.170 -0.152 -0.238 0.287 41 I C -1.064 174.957 176.117 -0.161 0.000 1.023 41 I CA -0.625 60.576 61.300 -0.166 0.000 1.083 41 I CB 2.513 40.416 38.000 -0.160 0.000 1.245 41 I HN -0.092 8.006 8.210 -0.186 0.000 0.434 42 M N 3.496 123.017 119.600 -0.132 0.000 2.531 42 M HA 0.902 5.596 4.480 -0.122 -0.287 0.286 42 M C 1.196 177.463 176.300 -0.054 0.000 1.232 42 M CA -1.724 53.521 55.300 -0.091 0.000 0.877 42 M CB 1.910 34.497 32.600 -0.022 0.000 1.726 42 M HN 0.400 8.591 8.290 -0.165 0.000 0.463 43 G N 1.690 110.483 108.800 -0.010 0.000 2.554 43 G HA2 0.005 4.006 3.960 0.068 0.000 0.238 43 G HA3 0.005 4.014 3.960 0.082 0.000 0.238 43 G C 0.604 175.597 174.900 0.155 0.000 1.259 43 G CA -0.303 44.840 45.100 0.072 0.000 0.843 43 G HN 0.552 nan 8.290 nan 0.000 0.582 44 R N 0.545 121.171 120.500 0.209 0.000 2.162 44 R HA -0.308 4.222 4.340 0.317 0.000 0.245 44 R C 1.685 178.134 176.300 0.248 0.000 1.129 44 R CA 1.577 57.833 56.100 0.261 0.000 0.940 44 R CB -0.559 29.854 30.300 0.189 0.000 0.875 44 R HN 0.292 nan 8.270 nan 0.000 0.437 45 H N -1.056 118.106 119.070 0.154 0.000 2.251 45 H HA -0.164 4.459 4.556 0.113 0.000 0.294 45 H C 1.464 176.854 175.328 0.103 0.000 1.078 45 H CA 1.124 57.238 56.048 0.110 0.000 1.246 45 H CB -0.008 29.792 29.762 0.064 0.000 1.358 45 H HN -0.032 nan 8.280 nan 0.000 0.488 46 T N 0.736 115.415 114.554 0.208 0.000 2.737 46 T HA -0.209 4.198 4.350 0.095 0.000 0.269 46 T C 1.496 176.280 174.700 0.140 0.000 1.040 46 T CA 0.078 62.255 62.100 0.128 0.000 1.142 46 T CB 0.155 69.077 68.868 0.091 0.000 0.861 46 T HN 0.021 nan 8.240 nan 0.000 0.456 47 W N 3.632 124.930 121.300 -0.004 0.000 2.292 47 W HA -0.332 4.306 4.660 -0.037 0.000 0.330 47 W C 1.628 178.145 176.519 -0.004 0.000 1.264 47 W CA 0.746 58.081 57.345 -0.017 0.000 1.235 47 W CB -0.142 29.315 29.460 -0.005 0.000 1.164 47 W HN -0.199 nan 8.180 nan 0.000 0.461 48 E N -0.070 120.011 120.200 -0.197 0.000 2.160 48 E HA -0.233 3.745 4.350 -0.620 0.000 0.195 48 E C 2.422 178.881 176.600 -0.236 0.000 0.991 48 E CA 1.236 57.425 56.400 -0.351 0.000 0.810 48 E CB -0.394 29.212 29.700 -0.157 0.000 0.742 48 E HN 0.415 nan 8.360 nan 0.000 0.466 49 S N 0.462 116.094 115.700 -0.114 0.000 2.355 49 S HA -0.225 4.199 4.470 -0.078 0.000 0.222 49 S C 2.317 176.849 174.600 -0.112 0.000 1.031 49 S CA 1.035 59.187 58.200 -0.079 0.000 0.993 49 S CB 0.042 63.231 63.200 -0.017 0.000 0.859 49 S HN 0.053 nan 8.310 nan 0.000 0.453 50 I N 0.840 121.336 120.570 -0.124 0.000 2.335 50 I HA -0.220 3.888 4.170 -0.104 0.000 0.251 50 I C 0.457 176.472 176.117 -0.170 0.000 1.129 50 I CA 0.437 61.660 61.300 -0.128 0.000 1.402 50 I CB 0.126 38.069 38.000 -0.096 0.000 1.069 50 I HN -0.139 nan 8.210 nan 0.000 0.424 51 G N 0.357 108.994 108.800 -0.271 0.000 2.417 51 G HA2 -0.371 3.407 3.960 -0.303 0.000 0.233 51 G HA3 -0.371 3.475 3.960 -0.191 0.000 0.233 51 G C 0.449 175.161 174.900 -0.314 0.000 1.103 51 G CA -0.053 44.883 45.100 -0.274 0.000 0.647 51 G HN -0.065 7.940 8.290 -0.278 0.118 0.512 52 R N 1.642 121.993 120.500 -0.248 0.000 2.725 52 R HA 0.464 4.677 4.340 -0.211 0.000 0.277 52 R C -2.911 173.336 176.300 -0.089 0.000 0.987 52 R CA -2.733 53.264 56.100 -0.173 0.000 0.901 52 R CB 1.124 31.378 30.300 -0.077 0.000 1.207 52 R HN -0.168 nan 8.270 nan 0.000 0.463 53 P HA 0.099 4.806 4.420 0.373 -0.063 0.266 53 P C 0.366 177.734 177.300 0.114 0.000 1.195 53 P CA -0.144 63.085 63.100 0.215 0.000 0.768 53 P CB 0.364 32.208 31.700 0.240 0.000 0.838 54 L N 4.203 125.501 121.223 0.126 0.000 2.477 54 L HA 0.109 4.506 4.340 0.096 0.000 0.272 54 L C -1.835 175.073 176.870 0.063 0.000 1.157 54 L CA -1.491 53.410 54.840 0.103 0.000 0.889 54 L CB -0.402 41.746 42.059 0.149 0.000 1.158 54 L HN 0.014 nan 8.230 nan 0.000 0.473 55 P HA 0.039 4.473 4.420 0.023 0.000 0.271 55 P C -0.395 176.907 177.300 0.003 0.000 1.218 55 P CA -0.541 62.573 63.100 0.023 0.000 0.780 55 P CB 0.751 32.462 31.700 0.018 0.000 0.901 56 G N 1.073 109.868 108.800 -0.008 0.000 2.372 56 G HA2 -0.431 3.513 3.960 -0.026 0.000 0.290 56 G HA3 -0.431 3.509 3.960 -0.033 0.000 0.290 56 G C -0.144 174.730 174.900 -0.045 0.000 0.965 56 G CA 0.845 45.929 45.100 -0.028 0.000 1.263 56 G HN 0.374 8.662 8.290 -0.004 0.000 0.498 57 R N -0.860 119.618 120.500 -0.037 0.000 2.741 57 R HA 0.212 4.510 4.340 -0.069 0.000 0.276 57 R C -1.345 174.929 176.300 -0.043 0.000 1.028 57 R CA -0.846 55.223 56.100 -0.052 0.000 0.865 57 R CB 2.163 32.432 30.300 -0.050 0.000 1.268 57 R HN -0.485 nan 8.270 nan 0.000 0.475 58 K N 1.453 121.818 120.400 -0.058 0.000 2.354 58 K HA 0.163 4.450 4.320 -0.056 0.000 0.257 58 K C 0.296 176.845 176.600 -0.085 0.000 1.062 58 K CA -0.136 56.113 56.287 -0.064 0.000 0.971 58 K CB 0.211 32.672 32.500 -0.065 0.000 1.305 58 K HN 0.060 nan 8.250 nan 0.000 0.449 59 N N 6.230 124.876 118.700 -0.090 0.000 2.400 59 N HA 0.023 4.697 4.740 -0.110 0.000 0.267 59 N C -1.029 174.311 175.510 -0.284 0.000 1.208 59 N CA 0.129 53.094 53.050 -0.143 0.000 0.951 59 N CB 0.365 38.792 38.487 -0.099 0.000 1.227 59 N HN 0.121 nan 8.380 nan 0.000 0.488 60 I N 3.729 124.126 120.570 -0.289 0.000 2.509 60 I HA 0.415 4.316 4.170 -0.449 0.000 0.293 60 I C -0.132 175.726 176.117 -0.431 0.000 1.020 60 I CA -0.851 60.236 61.300 -0.355 0.000 1.088 60 I CB 1.609 39.492 38.000 -0.193 0.000 1.267 60 I HN 0.037 nan 8.210 nan 0.000 0.430 61 I N 6.678 126.880 120.570 -0.613 0.000 2.509 61 I HA 0.683 4.613 4.170 -0.401 0.000 0.293 61 I C -1.580 174.412 176.117 -0.209 0.000 1.020 61 I CA -1.917 59.047 61.300 -0.560 0.000 1.088 61 I CB 0.899 38.158 38.000 -1.236 0.000 1.267 61 I HN 0.158 nan 8.210 nan 0.000 0.430 62 L N 4.112 125.300 121.223 -0.059 0.000 2.298 62 L HA 0.432 4.817 4.340 0.075 0.000 0.284 62 L C 0.301 177.233 176.870 0.102 0.000 1.013 62 L CA -0.283 54.591 54.840 0.056 0.000 0.824 62 L CB 0.847 42.959 42.059 0.089 0.000 1.221 62 L HN 0.368 8.559 8.230 -0.064 0.000 0.418 63 S N 6.495 122.281 115.700 0.144 0.000 4.205 63 S HA 0.512 5.058 4.470 0.126 0.000 0.268 63 S C 0.967 175.631 174.600 0.108 0.000 1.082 63 S CA -0.020 58.269 58.200 0.148 0.000 1.431 63 S CB 0.235 63.556 63.200 0.203 0.000 1.370 63 S HN 0.295 nan 8.310 nan 0.000 0.740 64 S N -1.384 114.368 115.700 0.088 0.000 2.323 64 S HA 0.022 4.521 4.470 0.048 0.000 0.233 64 S C 0.300 174.909 174.600 0.015 0.000 0.898 64 S CA -0.121 58.108 58.200 0.049 0.000 1.321 64 S CB -0.095 63.134 63.200 0.048 0.000 0.921 64 S HN 0.062 nan 8.310 nan 0.000 0.398 65 Q N 3.371 123.169 119.800 -0.003 0.000 2.166 65 Q HA 0.479 4.789 4.340 -0.050 0.000 0.226 65 Q C -2.085 173.827 176.000 -0.147 0.000 0.989 65 Q CA -1.668 54.101 55.803 -0.057 0.000 0.966 65 Q CB -0.648 28.061 28.738 -0.048 0.000 1.173 65 Q HN 0.066 nan 8.270 nan 0.000 0.509 66 P HA -0.133 4.125 4.420 -0.271 0.000 0.276 66 P C -1.078 175.799 177.300 -0.706 0.000 1.264 66 P CA -0.123 62.781 63.100 -0.327 0.000 0.815 66 P CB 0.533 32.078 31.700 -0.258 0.000 1.121 67 G N -3.859 104.372 108.800 -0.947 0.000 2.675 67 G HA2 0.290 2.306 3.960 -3.240 0.000 0.297 67 G HA3 0.290 2.751 3.960 -2.497 0.000 0.297 67 G C -0.611 173.597 174.900 -1.153 0.000 1.399 67 G CA -1.085 42.740 45.100 -2.125 0.000 0.981 67 G HN -0.099 7.797 8.290 -0.657 0.000 0.519 68 T N 2.486 116.592 114.554 -0.747 0.000 2.456 68 T HA -0.229 nan 4.350 nan 0.000 0.235 68 T C 0.354 175.098 174.700 0.073 0.000 1.299 68 T CA 1.408 63.434 62.100 -0.123 0.000 1.429 68 T CB -0.091 68.876 68.868 0.164 0.000 0.916 68 T HN 0.143 7.836 8.240 -0.911 0.000 0.387 69 D N -0.235 120.378 120.400 0.356 0.000 2.405 69 D HA -0.141 4.658 4.640 0.266 0.000 0.232 69 D C 1.493 177.984 176.300 0.318 0.000 1.240 69 D CA 0.859 55.078 54.000 0.365 0.000 0.881 69 D CB 0.545 41.653 40.800 0.513 0.000 1.222 69 D HN -0.094 8.577 8.370 0.502 0.000 0.482 70 D N 1.819 122.346 120.400 0.211 0.000 2.454 70 D HA -0.005 4.742 4.640 0.178 0.000 0.214 70 D C -0.214 176.158 176.300 0.120 0.000 1.088 70 D CA 0.414 54.508 54.000 0.155 0.000 0.855 70 D CB 0.806 41.664 40.800 0.097 0.000 1.025 70 D HN 0.219 nan 8.370 nan 0.000 0.502 71 R N -0.309 120.263 120.500 0.122 0.000 0.000 71 R HA 0.181 4.557 4.340 0.060 0.000 0.000 71 R C -1.773 174.539 176.300 0.020 0.000 0.000 71 R CA -0.802 nan 56.100 nan 0.000 0.000 71 R CB 0.427 30.788 30.300 0.103 0.000 0.000 71 R HN -0.520 nan 8.270 nan 0.000 0.000 72 V N -0.547 119.352 119.914 -0.026 0.000 2.735 72 V HA 0.566 4.575 4.120 -0.184 0.000 0.310 72 V C -0.367 175.577 176.094 -0.249 0.000 1.061 72 V CA -1.306 60.855 62.300 -0.231 0.000 0.913 72 V CB 1.093 32.578 31.823 -0.564 0.000 1.005 72 V HN 0.068 nan 8.190 nan 0.000 0.428 73 T N 8.294 122.691 114.554 -0.261 0.000 2.776 73 T HA 0.110 4.428 4.350 -0.052 0.000 0.292 73 T C -1.404 173.146 174.700 -0.250 0.000 0.921 73 T CA 0.414 62.419 62.100 -0.159 0.000 1.038 73 T CB 0.450 69.254 68.868 -0.107 0.000 0.910 73 T HN 0.103 nan 8.240 nan 0.000 0.536 74 W N 7.242 128.475 121.300 -0.113 0.000 2.387 74 W HA -0.058 4.509 4.660 -0.155 0.000 0.310 74 W C 0.492 176.966 176.519 -0.075 0.000 1.181 74 W CA -0.572 56.700 57.345 -0.121 0.000 1.333 74 W CB 0.523 29.909 29.460 -0.124 0.000 1.286 74 W HN 0.261 8.561 8.180 0.201 0.000 0.455 75 V N 3.207 123.196 119.914 0.124 0.000 2.975 75 V HA 0.466 4.638 4.120 0.087 0.000 0.318 75 V C -0.994 175.167 176.094 0.111 0.000 1.077 75 V CA -3.110 59.243 62.300 0.088 0.000 1.000 75 V CB 3.146 34.991 31.823 0.038 0.000 1.066 75 V HN -0.146 nan 8.190 nan 0.000 0.452 76 K N 0.402 120.847 120.400 0.075 0.000 2.826 76 K HA 0.364 4.735 4.320 0.085 0.000 0.206 76 K C -1.120 175.504 176.600 0.041 0.000 1.116 76 K CA -0.856 55.471 56.287 0.066 0.000 1.045 76 K CB 0.510 33.041 32.500 0.052 0.000 0.758 76 K HN -0.033 8.590 8.250 0.058 -0.338 0.465 77 S N -1.571 114.149 115.700 0.034 0.000 2.586 77 S HA 0.107 4.580 4.470 0.005 0.000 0.277 77 S C 0.806 175.403 174.600 -0.006 0.000 1.131 77 S CA -0.557 57.648 58.200 0.008 0.000 0.848 77 S CB 1.530 64.730 63.200 -0.000 0.000 1.091 77 S HN -0.656 7.680 8.310 0.044 0.000 0.453 78 V N 1.808 121.685 119.914 -0.061 0.000 2.867 78 V HA -0.257 3.783 4.120 -0.133 0.000 0.260 78 V C 0.840 176.869 176.094 -0.109 0.000 1.099 78 V CA 1.326 63.531 62.300 -0.158 0.000 1.122 78 V CB -0.133 31.496 31.823 -0.323 0.000 0.708 78 V HN 0.586 nan 8.190 nan 0.000 0.490 79 D N 0.127 120.493 120.400 -0.057 0.000 2.107 79 D HA -0.001 4.616 4.640 -0.038 0.000 0.204 79 D C 1.603 177.903 176.300 0.001 0.000 0.978 79 D CA 0.742 54.724 54.000 -0.029 0.000 0.852 79 D CB 0.173 40.959 40.800 -0.022 0.000 1.008 79 D HN 0.186 nan 8.370 nan 0.000 0.458 80 E N 1.837 122.042 120.200 0.008 0.000 2.114 80 E HA -0.228 4.131 4.350 0.016 0.000 0.199 80 E C 1.776 178.394 176.600 0.030 0.000 1.008 80 E CA 0.448 56.859 56.400 0.019 0.000 0.810 80 E CB 0.097 29.811 29.700 0.023 0.000 0.739 80 E HN 0.135 nan 8.360 nan 0.000 0.456 81 A N 0.947 123.795 122.820 0.047 0.000 1.859 81 A HA -0.361 3.991 4.320 0.053 0.000 0.218 81 A C 1.960 179.597 177.584 0.088 0.000 1.209 81 A CA 2.534 54.620 52.037 0.082 0.000 0.639 81 A CB -0.328 18.782 19.000 0.183 0.000 0.835 81 A HN -0.117 8.046 8.150 0.042 0.013 0.450 82 I N 0.605 121.239 120.570 0.106 0.000 2.091 82 I HA -0.367 3.880 4.170 0.128 0.000 0.239 82 I C 2.823 178.970 176.117 0.050 0.000 1.061 82 I CA -0.159 61.199 61.300 0.097 0.000 1.317 82 I CB -1.470 36.579 38.000 0.081 0.000 1.031 82 I HN -0.053 nan 8.210 nan 0.000 0.401 83 A N 1.860 124.700 122.820 0.033 0.000 1.903 83 A HA -0.325 4.005 4.320 0.018 0.000 0.219 83 A C 1.965 179.556 177.584 0.013 0.000 1.191 83 A CA 1.674 53.723 52.037 0.019 0.000 0.638 83 A CB -0.353 18.656 19.000 0.014 0.000 0.823 83 A HN 0.122 nan 8.150 nan 0.000 0.451 84 A N -1.509 121.318 122.820 0.011 0.000 2.172 84 A HA -0.177 4.141 4.320 -0.004 0.000 0.216 84 A C 1.892 179.470 177.584 -0.010 0.000 1.154 84 A CA 1.089 53.124 52.037 -0.003 0.000 0.701 84 A CB -0.386 18.607 19.000 -0.011 0.000 0.789 84 A HN 0.173 8.328 8.150 0.017 0.005 0.465 85 C N -2.162 117.139 119.300 0.002 0.000 2.495 85 C HA 0.160 4.608 4.460 -0.020 0.000 0.275 85 C C 1.063 176.049 174.990 -0.007 0.000 1.392 85 C CA 0.111 59.126 59.018 -0.005 0.000 1.766 85 C CB -1.159 26.590 27.740 0.014 0.000 1.933 85 C HN 0.391 nan 8.230 nan 0.000 0.519 86 G N 1.371 110.171 108.800 0.000 0.000 2.562 86 G HA2 -0.283 3.754 3.960 0.001 0.000 0.250 86 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.250 86 G C -2.296 172.604 174.900 0.001 0.000 1.269 86 G CA 0.139 45.238 45.100 -0.001 0.000 0.919 86 G HN -0.417 7.701 8.290 0.005 0.175 0.574 87 D N 0.936 121.334 120.400 -0.003 0.000 2.564 87 D HA 0.307 4.949 4.640 0.003 0.000 0.226 87 D C 0.672 176.968 176.300 -0.007 0.000 1.149 87 D CA 0.022 54.021 54.000 -0.002 0.000 0.994 87 D CB 0.287 41.086 40.800 -0.002 0.000 1.029 87 D HN 0.338 8.705 8.370 -0.005 0.000 0.517 88 V N 0.140 120.050 119.914 -0.007 0.000 2.881 88 V HA 0.598 4.707 4.120 -0.019 0.000 0.316 88 V C -1.966 174.122 176.094 -0.010 0.000 1.070 88 V CA -2.768 59.522 62.300 -0.015 0.000 0.976 88 V CB 1.815 33.622 31.823 -0.027 0.000 1.038 88 V HN -0.168 nan 8.190 nan 0.000 0.446 89 P HA 0.113 4.533 4.420 -0.001 0.000 0.222 89 P C -0.421 176.877 177.300 -0.004 0.000 1.153 89 P CA 0.925 64.020 63.100 -0.008 0.000 0.798 89 P CB 0.645 32.336 31.700 -0.015 0.000 0.796 90 E N -1.354 118.834 120.200 -0.020 0.000 2.308 90 E HA 0.163 4.517 4.350 0.008 0.000 0.275 90 E C -2.223 174.352 176.600 -0.042 0.000 0.890 90 E CA -0.445 55.942 56.400 -0.021 0.000 0.754 90 E CB 2.347 32.020 29.700 -0.045 0.000 1.207 90 E HN -0.562 nan 8.360 nan 0.000 0.426 91 I N 2.934 123.491 120.570 -0.022 0.000 2.339 91 I HA 0.104 4.240 4.170 -0.058 0.000 0.290 91 I C -0.040 176.025 176.117 -0.086 0.000 0.994 91 I CA -0.279 60.997 61.300 -0.041 0.000 1.191 91 I CB 1.519 39.529 38.000 0.015 0.000 1.343 91 I HN 0.119 8.335 8.210 0.010 0.000 0.458 92 M N 8.469 127.985 119.600 -0.141 0.000 2.047 92 M HA 0.380 4.770 4.480 -0.150 0.000 0.342 92 M C -0.519 175.678 176.300 -0.171 0.000 1.058 92 M CA -1.121 54.078 55.300 -0.167 0.000 0.991 92 M CB -0.374 32.086 32.600 -0.233 0.000 1.474 92 M HN 0.103 nan 8.290 nan 0.000 0.419 93 V N 7.929 127.740 119.914 -0.171 0.000 2.304 93 V HA 0.322 4.227 4.120 -0.357 0.000 0.262 93 V C 1.184 177.291 176.094 0.021 0.000 1.061 93 V CA -0.231 61.910 62.300 -0.265 0.000 0.872 93 V CB -0.939 30.542 31.823 -0.570 0.000 1.077 93 V HN 0.438 nan 8.190 nan 0.000 0.480 94 I N 2.797 123.369 120.570 0.003 0.000 3.771 94 I HA 0.402 4.771 4.170 0.332 0.000 0.327 94 I C 1.122 177.168 176.117 -0.119 0.000 1.435 94 I CA -0.409 60.978 61.300 0.145 0.000 1.259 94 I CB -1.138 37.011 38.000 0.248 0.000 1.292 94 I HN 0.189 nan 8.210 nan 0.000 0.429 95 G N 2.365 110.748 108.800 -0.695 0.000 2.661 95 G HA2 -0.328 2.797 3.960 -1.392 0.000 0.327 95 G HA3 -0.328 2.355 3.960 -2.128 0.000 0.327 95 G C 0.492 175.121 174.900 -0.451 0.000 1.320 95 G CA -0.697 43.618 45.100 -1.309 0.000 0.997 95 G HN 0.199 nan 8.290 nan 0.000 0.543 96 G N 0.464 109.109 108.800 -0.258 0.000 2.468 96 G HA2 -0.025 3.793 3.960 -0.237 0.000 0.264 96 G HA3 -0.025 3.913 3.960 -0.037 0.000 0.264 96 G C 1.438 176.195 174.900 -0.239 0.000 1.460 96 G CA -0.791 44.178 45.100 -0.218 0.000 1.060 96 G HN 0.234 nan 8.290 nan 0.000 0.543 97 G N 0.567 109.408 108.800 0.069 0.000 4.033 97 G HA2 -0.321 3.809 3.960 0.284 0.000 0.243 97 G HA3 -0.321 3.694 3.960 0.092 0.000 0.243 97 G C 1.865 176.816 174.900 0.086 0.000 0.867 97 G CA 0.512 45.700 45.100 0.147 0.000 0.718 97 G HN 0.059 nan 8.290 nan 0.000 1.461 98 R N 0.433 120.958 120.500 0.040 0.000 2.140 98 R HA -0.426 4.248 4.340 0.050 -0.304 0.250 98 R C 3.172 179.503 176.300 0.052 0.000 1.150 98 R CA 1.858 57.983 56.100 0.042 0.000 0.966 98 R CB -1.142 29.175 30.300 0.030 0.000 0.869 98 R HN 0.324 8.612 8.270 0.031 0.000 0.445 99 V N 0.127 120.046 119.914 0.008 0.000 2.252 99 V HA -0.330 3.859 4.120 0.113 0.000 0.249 99 V C 2.435 178.626 176.094 0.162 0.000 1.056 99 V CA 2.391 64.717 62.300 0.042 0.000 1.022 99 V CB -0.684 31.078 31.823 -0.101 0.000 0.641 99 V HN 0.169 nan 8.190 nan 0.000 0.445 100 Y N -2.120 118.249 120.300 0.116 0.000 2.014 100 Y HA -0.426 4.189 4.550 0.108 0.000 0.272 100 Y C 1.144 177.072 175.900 0.048 0.000 1.164 100 Y CA 1.942 60.071 58.100 0.047 0.000 1.114 100 Y CB -0.376 37.977 38.460 -0.179 0.000 0.961 100 Y HN -0.540 7.655 8.280 -0.141 0.000 0.489 101 E N -4.224 116.066 120.200 0.150 0.000 2.164 101 E HA -0.335 4.030 4.350 0.025 0.000 0.206 101 E C 1.114 177.762 176.600 0.080 0.000 1.032 101 E CA 2.334 58.775 56.400 0.068 0.000 0.832 101 E CB -0.242 29.486 29.700 0.047 0.000 0.742 101 E HN -0.485 7.963 8.360 0.148 0.000 0.460 102 Q N -3.184 116.670 119.800 0.091 0.000 2.224 102 Q HA -0.142 4.175 4.340 -0.038 0.000 0.203 102 Q C 2.676 178.610 176.000 -0.108 0.000 0.970 102 Q CA 1.971 57.761 55.803 -0.021 0.000 0.865 102 Q CB 0.079 28.778 28.738 -0.065 0.000 0.922 102 Q HN -0.178 8.144 8.270 0.123 0.022 0.445 103 F N 0.012 120.006 119.950 0.072 0.000 2.656 103 F HA 0.055 4.633 4.527 0.085 0.000 0.291 103 F C 2.058 177.927 175.800 0.115 0.000 1.122 103 F CA -0.095 57.963 58.000 0.097 0.000 1.427 103 F CB -0.119 38.956 39.000 0.125 0.000 1.125 103 F HN -0.138 nan 8.300 nan 0.000 0.583 104 L N 1.235 122.601 121.223 0.240 0.000 1.990 104 L HA -0.126 4.341 4.340 0.213 0.000 0.213 104 L C -1.009 175.995 176.870 0.223 0.000 1.072 104 L CA 2.087 57.043 54.840 0.192 0.000 0.755 104 L CB -1.817 40.295 42.059 0.090 0.000 0.889 104 L HN -0.148 nan 8.230 nan 0.000 0.432 105 P HA -0.117 4.392 4.420 0.148 0.000 0.215 105 P C 0.136 177.514 177.300 0.129 0.000 1.157 105 P CA 1.270 64.447 63.100 0.129 0.000 0.868 105 P CB 0.165 31.904 31.700 0.066 0.000 0.788 106 K N -2.744 117.722 120.400 0.109 0.000 2.476 106 K HA 0.030 4.402 4.320 0.087 0.000 0.196 106 K C -0.096 176.618 176.600 0.190 0.000 1.025 106 K CA -0.195 56.157 56.287 0.108 0.000 1.138 106 K CB -0.723 31.806 32.500 0.049 0.000 0.860 106 K HN 0.145 8.443 8.250 0.079 0.000 0.515 107 A N 0.467 123.446 122.820 0.265 0.000 2.322 107 A HA 0.243 4.768 4.320 0.342 0.000 0.269 107 A C 0.755 178.552 177.584 0.355 0.000 1.094 107 A CA -0.403 51.851 52.037 0.362 0.000 0.807 107 A CB 0.537 19.795 19.000 0.430 0.000 1.047 107 A HN -0.513 nan 8.150 nan 0.000 0.487 108 Q N 0.271 120.281 119.800 0.350 0.000 2.081 108 Q HA 0.077 4.404 4.340 -0.022 0.000 0.220 108 Q C -1.451 174.712 176.000 0.273 0.000 0.775 108 Q CA 0.165 56.065 55.803 0.162 0.000 0.983 108 Q CB 1.214 29.996 28.738 0.074 0.000 1.188 108 Q HN 0.416 nan 8.270 nan 0.000 0.458 109 K N -1.099 119.617 120.400 0.525 0.000 2.562 109 K HA 0.597 5.440 4.320 0.540 -0.199 0.267 109 K C -2.418 174.368 176.600 0.309 0.000 0.938 109 K CA 0.091 56.643 56.287 0.441 0.000 0.840 109 K CB 3.351 35.975 32.500 0.207 0.000 1.390 109 K HN -0.605 7.968 8.250 0.538 0.000 0.428 110 L N 1.721 123.003 121.223 0.097 0.000 2.410 110 L HA 0.733 5.351 4.340 0.081 -0.229 0.270 110 L C -1.562 175.254 176.870 -0.090 0.000 0.983 110 L CA -1.033 53.788 54.840 -0.032 0.000 0.822 110 L CB 3.288 45.169 42.059 -0.298 0.000 1.285 110 L HN 1.026 9.198 8.230 0.094 0.114 0.409 111 Y N 1.481 121.830 120.300 0.081 0.000 2.837 111 Y HA 0.264 4.986 4.550 0.287 0.000 0.356 111 Y C -0.682 175.345 175.900 0.212 0.000 1.035 111 Y CA -1.431 56.798 58.100 0.215 0.000 1.165 111 Y CB -0.619 37.952 38.460 0.186 0.000 1.147 111 Y HN 1.155 9.529 8.280 0.361 0.123 0.628 112 L N 0.136 121.462 121.223 0.171 0.000 2.322 112 L HA 0.734 5.262 4.340 0.083 -0.138 0.269 112 L C -0.583 176.245 176.870 -0.070 0.000 1.012 112 L CA -1.629 53.212 54.840 0.002 0.000 0.815 112 L CB 2.646 44.547 42.059 -0.262 0.000 1.295 112 L HN -0.048 8.247 8.230 0.108 0.000 0.438 113 T N 1.510 115.987 114.554 -0.128 0.000 2.812 113 T HA 0.595 4.965 4.350 -0.435 -0.282 0.282 113 T C -0.719 173.798 174.700 -0.304 0.000 0.990 113 T CA -1.820 60.097 62.100 -0.306 0.000 0.960 113 T CB 1.343 70.052 68.868 -0.264 0.000 0.948 113 T HN -0.351 7.849 8.240 -0.067 0.000 0.438 114 H N 7.964 126.932 119.070 -0.170 0.000 2.580 114 H HA 0.263 4.750 4.556 -0.115 0.000 0.322 114 H C -0.987 174.268 175.328 -0.123 0.000 1.082 114 H CA -1.427 54.545 56.048 -0.127 0.000 1.383 114 H CB 0.649 30.349 29.762 -0.103 0.000 1.450 114 H HN 1.002 8.851 8.280 -0.501 0.130 0.505 115 I N 4.761 125.339 120.570 0.012 0.000 2.355 115 I HA 0.143 4.474 4.170 -0.022 -0.174 0.288 115 I C -1.463 174.689 176.117 0.059 0.000 0.999 115 I CA -1.303 59.971 61.300 -0.043 0.000 1.163 115 I CB 2.152 39.978 38.000 -0.290 0.000 1.316 115 I HN -0.304 7.933 8.210 0.045 0.000 0.454 116 D N 7.657 128.109 120.400 0.088 0.000 2.977 116 D HA -0.079 4.593 4.640 0.054 0.000 0.241 116 D C 0.298 176.682 176.300 0.140 0.000 1.206 116 D CA 0.257 54.310 54.000 0.089 0.000 0.902 116 D CB -1.440 39.406 40.800 0.077 0.000 1.131 116 D HN -0.227 8.204 8.370 0.103 0.000 0.447 117 A N 1.331 124.232 122.820 0.135 0.000 2.330 117 A HA 0.222 4.657 4.320 0.191 0.000 0.313 117 A C -0.258 177.393 177.584 0.112 0.000 1.124 117 A CA -0.748 51.374 52.037 0.142 0.000 0.774 117 A CB 1.172 20.162 19.000 -0.016 0.000 1.198 117 A HN -0.499 nan 8.150 nan 0.000 0.465 118 E N 5.309 125.568 120.200 0.099 0.000 2.159 118 E HA 0.058 4.449 4.350 0.067 0.000 0.272 118 E C -1.193 175.438 176.600 0.052 0.000 1.138 118 E CA 0.229 56.671 56.400 0.070 0.000 0.915 118 E CB 0.052 29.787 29.700 0.060 0.000 1.028 118 E HN 0.308 nan 8.360 nan 0.000 0.423 119 V N 5.252 125.190 119.914 0.039 0.000 2.419 119 V HA 0.048 4.160 4.120 -0.013 0.000 0.287 119 V C 0.072 176.163 176.094 -0.005 0.000 1.017 119 V CA -0.733 61.564 62.300 -0.006 0.000 0.844 119 V CB 1.287 33.069 31.823 -0.068 0.000 1.011 119 V HN 0.137 8.360 8.190 0.055 0.000 0.429 120 E N 5.264 125.460 120.200 -0.007 0.000 2.468 120 E HA -0.012 4.347 4.350 0.016 0.000 0.263 120 E C 0.807 177.388 176.600 -0.031 0.000 1.192 120 E CA 0.183 56.581 56.400 -0.004 0.000 1.016 120 E CB 0.477 30.173 29.700 -0.005 0.000 0.980 120 E HN 0.116 nan 8.360 nan 0.000 0.467 121 G N 1.263 110.043 108.800 -0.033 0.000 2.352 121 G HA2 -0.024 3.895 3.960 -0.068 0.000 0.302 121 G HA3 -0.024 3.879 3.960 -0.095 0.000 0.302 121 G C -1.668 173.164 174.900 -0.113 0.000 1.370 121 G CA -0.943 44.111 45.100 -0.076 0.000 0.918 121 G HN -0.042 nan 8.290 nan 0.000 0.610 122 D N -0.029 120.279 120.400 -0.153 0.000 2.628 122 D HA 0.075 4.647 4.640 -0.112 0.000 0.258 122 D C 0.203 176.245 176.300 -0.430 0.000 1.165 122 D CA 0.048 53.942 54.000 -0.177 0.000 0.991 122 D CB 0.682 41.431 40.800 -0.085 0.000 1.104 122 D HN 0.046 nan 8.370 nan 0.000 0.438 123 T N 0.835 115.204 114.554 -0.308 0.000 2.937 123 T HA -0.112 4.137 4.350 -0.169 0.000 0.316 123 T C -0.048 174.388 174.700 -0.440 0.000 1.079 123 T CA 0.625 62.568 62.100 -0.262 0.000 1.131 123 T CB 0.368 69.186 68.868 -0.084 0.000 1.000 123 T HN -0.251 7.867 8.240 -0.203 0.000 0.549 124 H N 4.454 123.585 119.070 0.103 0.000 2.941 124 H HA 0.243 4.899 4.556 0.165 0.000 0.344 124 H C 0.765 176.214 175.328 0.201 0.000 1.235 124 H CA -0.902 55.234 56.048 0.148 0.000 1.149 124 H CB 0.961 30.790 29.762 0.112 0.000 1.885 124 H HN -0.047 nan 8.280 nan 0.000 0.558 125 F N 4.026 124.110 119.950 0.223 0.000 2.412 125 F HA 0.231 4.840 4.527 0.136 0.000 0.348 125 F C -1.750 174.140 175.800 0.150 0.000 1.102 125 F CA -3.182 54.904 58.000 0.144 0.000 1.196 125 F CB 1.174 40.226 39.000 0.086 0.000 1.144 125 F HN -0.018 nan 8.300 nan 0.000 0.541 126 P HA -0.140 4.274 4.420 -0.010 0.000 0.260 126 P C -0.478 176.917 177.300 0.158 0.000 1.185 126 P CA -0.014 63.031 63.100 -0.091 0.000 0.763 126 P CB 0.318 31.868 31.700 -0.250 0.000 0.776 127 D N 2.421 122.903 120.400 0.137 0.000 2.443 127 D HA -0.156 4.507 4.640 0.038 0.000 0.234 127 D C -0.278 176.140 176.300 0.197 0.000 1.172 127 D CA 1.145 55.199 54.000 0.091 0.000 0.878 127 D CB 0.900 41.696 40.800 -0.005 0.000 1.204 127 D HN 0.052 nan 8.370 nan 0.000 0.453 128 Y N -1.818 118.503 120.300 0.035 0.000 2.376 128 Y HA 0.062 4.677 4.550 0.109 0.000 0.321 128 Y C -1.107 174.853 175.900 0.100 0.000 1.189 128 Y CA -0.541 57.593 58.100 0.057 0.000 1.069 128 Y CB 0.613 39.000 38.460 -0.121 0.000 1.292 128 Y HN -0.321 nan 8.280 nan 0.000 0.430 129 E N 6.028 126.355 120.200 0.213 0.000 2.265 129 E HA 0.159 4.510 4.350 0.001 0.000 0.272 129 E C -0.636 176.128 176.600 0.272 0.000 1.067 129 E CA -1.653 54.839 56.400 0.154 0.000 0.900 129 E CB -0.094 29.687 29.700 0.135 0.000 1.017 129 E HN 0.415 nan 8.360 nan 0.000 0.431 130 P HA -0.344 4.246 4.420 0.285 0.000 0.214 130 P C -0.287 177.161 177.300 0.247 0.000 1.099 130 P CA 2.120 65.352 63.100 0.220 0.000 0.976 130 P CB 0.243 32.005 31.700 0.103 0.000 0.774 131 D N -4.955 115.540 120.400 0.158 0.000 2.228 131 D HA -0.239 nan 4.640 nan 0.000 0.203 131 D C 0.577 176.951 176.300 0.124 0.000 0.988 131 D CA 1.990 56.063 54.000 0.121 0.000 0.864 131 D CB -0.794 40.051 40.800 0.074 0.000 0.928 131 D HN 0.046 8.489 8.370 0.122 0.000 0.469 132 D N -1.313 119.194 120.400 0.179 0.000 2.218 132 D HA -0.142 4.505 4.640 0.010 0.000 0.204 132 D C 0.683 176.954 176.300 -0.047 0.000 0.976 132 D CA 1.370 55.428 54.000 0.096 0.000 0.853 132 D CB 0.106 41.029 40.800 0.205 0.000 0.939 132 D HN -0.183 8.184 8.370 0.219 0.135 0.481 133 W N -0.383 120.980 121.300 0.104 0.000 2.413 133 W HA 0.226 4.922 4.660 0.060 0.000 0.308 133 W C -1.095 175.468 176.519 0.073 0.000 0.997 133 W CA -1.636 55.760 57.345 0.084 0.000 1.447 133 W CB 0.988 30.505 29.460 0.094 0.000 1.263 133 W HN -0.589 nan 8.180 nan 0.000 0.416 134 E N 2.871 123.173 120.200 0.170 0.000 2.468 134 E HA -0.151 4.270 4.350 0.118 0.000 0.263 134 E C 0.992 177.687 176.600 0.159 0.000 1.192 134 E CA 0.872 57.348 56.400 0.127 0.000 1.016 134 E CB 0.664 30.402 29.700 0.063 0.000 0.980 134 E HN 0.229 8.640 8.360 0.085 0.000 0.467 135 S N 2.060 117.834 115.700 0.123 0.000 2.667 135 S HA 0.248 4.802 4.470 0.140 0.000 0.304 135 S C 0.625 175.290 174.600 0.109 0.000 1.135 135 S CA -0.702 57.571 58.200 0.123 0.000 1.125 135 S CB 0.269 63.535 63.200 0.110 0.000 0.996 135 S HN 0.133 nan 8.310 nan 0.000 0.474 136 V N 3.541 123.531 119.914 0.126 0.000 2.403 136 V HA 0.006 4.194 4.120 0.112 0.000 0.228 136 V C 0.759 176.980 176.094 0.212 0.000 1.082 136 V CA 1.059 63.442 62.300 0.138 0.000 1.073 136 V CB -0.291 31.601 31.823 0.115 0.000 0.696 136 V HN 0.434 nan 8.190 nan 0.000 0.485 137 F N 1.597 121.576 119.950 0.049 0.000 2.532 137 F HA -0.120 4.442 4.527 0.058 0.000 0.323 137 F C -0.835 174.996 175.800 0.052 0.000 1.234 137 F CA 0.253 58.287 58.000 0.058 0.000 1.323 137 F CB 0.767 39.814 39.000 0.078 0.000 1.183 137 F HN -0.315 nan 8.300 nan 0.000 0.589 138 S N 0.633 116.149 115.700 -0.307 0.000 2.441 138 S HA -0.023 4.466 4.470 -0.211 -0.146 0.187 138 S C -0.970 173.350 174.600 -0.467 0.000 0.917 138 S CA -0.087 57.939 58.200 -0.290 0.000 1.078 138 S CB 0.270 63.400 63.200 -0.118 0.000 1.379 138 S HN 0.040 8.003 8.310 -0.580 0.000 0.399 139 E N 6.984 126.831 120.200 -0.589 0.000 2.155 139 E HA 0.363 4.473 4.350 -0.399 0.000 0.264 139 E C -2.316 174.165 176.600 -0.200 0.000 0.886 139 E CA -1.089 55.067 56.400 -0.406 0.000 0.752 139 E CB 2.076 31.585 29.700 -0.317 0.000 1.133 139 E HN 0.040 nan 8.360 nan 0.000 0.414 140 F N 5.930 125.579 119.950 -0.501 0.000 2.436 140 F HA 0.247 4.556 4.527 -0.364 0.000 0.340 140 F C -1.281 174.096 175.800 -0.705 0.000 1.113 140 F CA -0.823 56.903 58.000 -0.457 0.000 1.022 140 F CB 2.090 40.907 39.000 -0.305 0.000 1.128 140 F HN 0.388 8.518 8.300 -0.283 0.000 0.466 141 H N 7.022 125.445 119.070 -1.077 0.000 2.679 141 H HA 0.363 4.305 4.556 -1.022 0.000 0.360 141 H C -1.468 172.974 175.328 -1.476 0.000 1.105 141 H CA -1.014 54.319 56.048 -1.192 0.000 1.196 141 H CB 3.693 32.977 29.762 -0.797 0.000 1.636 141 H HN -0.037 7.816 8.280 -0.712 0.000 0.531 142 D N 2.962 122.783 120.400 -0.965 0.000 2.447 142 D HA 0.296 4.598 4.640 -0.563 0.000 0.265 142 D C 1.401 177.489 176.300 -0.354 0.000 1.250 142 D CA -0.313 53.334 54.000 -0.589 0.000 1.046 142 D CB 1.149 41.730 40.800 -0.365 0.000 1.095 142 D HN 0.343 8.223 8.370 -0.816 0.000 0.555 143 A N 1.290 124.019 122.820 -0.152 0.000 2.290 143 A HA 0.117 4.448 4.320 0.018 0.000 0.310 143 A C -0.023 177.543 177.584 -0.031 0.000 1.202 143 A CA -0.337 51.679 52.037 -0.034 0.000 0.837 143 A CB 0.390 19.388 19.000 -0.003 0.000 1.139 143 A HN 0.274 nan 8.150 nan 0.000 0.509 144 D N 3.681 124.086 120.400 0.008 0.000 3.112 144 D HA 0.007 4.639 4.640 -0.013 0.000 0.212 144 D C 1.265 177.573 176.300 0.013 0.000 1.376 144 D CA -0.264 53.738 54.000 0.003 0.000 1.411 144 D CB -0.196 40.610 40.800 0.009 0.000 0.965 144 D HN 0.191 nan 8.370 nan 0.000 0.192 145 A N -0.973 121.862 122.820 0.026 0.000 2.074 145 A HA 0.238 4.569 4.320 0.018 0.000 0.200 145 A C 1.197 178.802 177.584 0.034 0.000 1.335 145 A CA 0.411 52.462 52.037 0.024 0.000 0.922 145 A CB 0.513 19.525 19.000 0.019 0.000 0.972 145 A HN 0.149 nan 8.150 nan 0.000 0.475 146 Q N -0.244 119.583 119.800 0.045 0.000 2.373 146 Q HA 0.021 4.386 4.340 0.041 0.000 0.210 146 Q C 0.078 176.114 176.000 0.061 0.000 0.913 146 Q CA 0.302 56.133 55.803 0.046 0.000 0.911 146 Q CB 0.520 29.282 28.738 0.039 0.000 1.040 146 Q HN 0.311 8.611 8.270 0.050 0.000 0.521 147 N N 1.316 120.070 118.700 0.089 0.000 2.527 147 N HA 0.304 5.099 4.740 0.091 0.000 0.236 147 N C 0.631 176.224 175.510 0.138 0.000 0.999 147 N CA -0.307 52.820 53.050 0.129 0.000 0.935 147 N CB 0.812 39.456 38.487 0.262 0.000 1.132 147 N HN -0.240 nan 8.380 nan 0.000 0.511 148 S N 1.193 116.974 115.700 0.135 0.000 2.641 148 S HA -0.109 4.358 4.470 -0.004 0.000 0.239 148 S C -0.118 174.438 174.600 -0.073 0.000 0.972 148 S CA 0.513 58.753 58.200 0.066 0.000 0.954 148 S CB 0.026 63.316 63.200 0.151 0.000 0.767 148 S HN 0.239 nan 8.310 nan 0.000 0.539 149 H N -1.087 118.062 119.070 0.132 0.000 3.068 149 H HA 0.089 4.708 4.556 0.104 0.000 0.342 149 H C -1.748 173.663 175.328 0.139 0.000 1.284 149 H CA 0.038 56.162 56.048 0.127 0.000 1.181 149 H CB 2.226 32.075 29.762 0.145 0.000 1.898 149 H HN -0.625 nan 8.280 nan 0.000 0.540 150 S N 1.421 117.241 115.700 0.199 0.000 2.516 150 S HA -0.016 4.476 4.470 -0.142 -0.108 0.282 150 S C -0.383 174.280 174.600 0.104 0.000 1.286 150 S CA 1.297 59.534 58.200 0.062 0.000 1.066 150 S CB 0.317 63.623 63.200 0.176 0.000 0.884 150 S HN 0.151 8.585 8.310 0.207 0.000 0.491 151 Y N 1.117 121.409 120.300 -0.012 0.000 2.686 151 Y HA 1.221 5.967 4.550 -0.140 -0.281 0.330 151 Y C -1.196 174.623 175.900 -0.135 0.000 1.082 151 Y CA -3.759 54.237 58.100 -0.173 0.000 1.158 151 Y CB 2.929 41.145 38.460 -0.406 0.000 1.333 151 Y HN -0.065 7.737 8.280 -0.796 0.000 0.519 152 C N -1.208 117.964 119.300 -0.214 0.000 2.931 152 C HA 0.431 4.897 4.460 -0.221 -0.138 0.370 152 C C -1.007 173.648 174.990 -0.558 0.000 1.071 152 C CA -0.936 57.920 59.018 -0.269 0.000 1.266 152 C CB 0.972 28.706 27.740 -0.010 0.000 1.691 152 C HN 0.531 8.663 8.230 -0.262 -0.060 0.511 153 F N 6.446 126.288 119.950 -0.179 0.000 2.411 153 F HA 0.561 4.863 4.527 -0.375 0.000 0.350 153 F C 0.174 175.854 175.800 -0.199 0.000 1.114 153 F CA -0.963 56.846 58.000 -0.319 0.000 1.135 153 F CB 0.761 39.496 39.000 -0.443 0.000 1.120 153 F HN 0.405 nan 8.300 nan 0.000 0.495 154 E N 4.189 124.434 120.200 0.073 0.000 2.302 154 E HA 0.420 4.862 4.350 0.154 0.000 0.263 154 E C -1.131 175.565 176.600 0.161 0.000 0.897 154 E CA 0.333 56.792 56.400 0.098 0.000 0.809 154 E CB 0.933 30.605 29.700 -0.047 0.000 1.270 154 E HN 0.293 nan 8.360 nan 0.000 0.410 155 I N 5.509 126.207 120.570 0.213 0.000 2.307 155 I HA 0.451 4.581 4.170 -0.066 0.000 0.289 155 I C 0.273 176.398 176.117 0.015 0.000 1.021 155 I CA -0.637 60.673 61.300 0.016 0.000 1.224 155 I CB 0.457 38.395 38.000 -0.104 0.000 1.376 155 I HN 0.227 nan 8.210 nan 0.000 0.470 156 L N 8.670 129.898 121.223 0.008 0.000 2.282 156 L HA 0.407 4.851 4.340 0.173 0.000 0.288 156 L C -1.149 175.895 176.870 0.291 0.000 1.033 156 L CA -0.373 54.571 54.840 0.173 0.000 0.807 156 L CB 1.110 43.287 42.059 0.196 0.000 1.209 156 L HN 0.256 nan 8.230 nan 0.000 0.423 157 E N 3.957 124.288 120.200 0.218 0.000 2.081 157 E HA 0.273 4.690 4.350 0.111 0.000 0.276 157 E C 0.082 176.640 176.600 -0.070 0.000 0.950 157 E CA -0.777 55.681 56.400 0.096 0.000 0.776 157 E CB 1.280 30.990 29.700 0.017 0.000 1.094 157 E HN 0.535 9.003 8.360 0.180 0.000 0.402 158 R N 6.071 126.276 120.500 -0.492 0.000 2.485 158 R HA -0.139 2.957 4.340 -2.073 0.000 0.304 158 R C 0.419 176.345 176.300 -0.623 0.000 0.934 158 R CA 0.752 56.047 56.100 -1.341 0.000 1.102 158 R CB 0.174 29.535 30.300 -1.566 0.000 0.906 158 R HN 0.251 nan 8.270 nan 0.000 0.407 159 R N 0.000 120.184 120.500 -0.526 0.000 2.786 159 R HA 0.000 4.340 4.340 0.001 0.000 0.208 159 R CA 0.000 55.951 56.100 -0.249 0.000 0.921 159 R CB 0.000 30.221 30.300 -0.132 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535