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 3jwf_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHMRVSFMV AMDENRVIGK DNNLPWRLPS ELQYVKKTTM GHPLIMGRKN DATA SEQUENCE YEAIGRPLPG RRNIIVTRNE GYHVEGCEVA HSVEEVFELC KNEEEIFIFG DATA SEQUENCE GAQIFDLFLP YVDKLYITKI HHAFEGDTFF PEMDMTNWKE VFVEKGLTDE DATA SEQUENCE KNPYTYYYHV YEKQQ 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.102 175.328 -0.377 0.000 0.993 -2 H CA 0.000 55.922 56.048 -0.210 0.000 1.023 -2 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 -1 H N 0.387 119.278 119.070 -0.297 0.000 2.482 -1 H HA 0.363 4.918 4.556 -0.001 0.000 0.344 -1 H C -0.065 174.961 175.328 -0.503 0.000 1.151 -1 H CA 0.042 55.803 56.048 -0.478 0.000 1.300 -1 H CB 1.379 30.646 29.762 -0.825 0.000 1.494 -1 H HN 0.300 nan 8.280 nan 0.000 0.542 0 H N 1.092 120.121 119.070 -0.068 0.000 2.750 0 H HA 0.061 4.617 4.556 -0.001 0.000 0.263 0 H C 1.076 176.396 175.328 -0.013 0.000 0.964 0 H CA -0.195 55.812 56.048 -0.067 0.000 1.205 0 H CB 0.468 30.209 29.762 -0.035 0.000 1.454 0 H HN 0.519 nan 8.280 nan 0.000 0.503 1 M N 1.242 120.913 119.600 0.118 0.000 2.242 1 M HA 0.185 4.664 4.480 -0.001 0.000 0.344 1 M C 0.158 176.527 176.300 0.114 0.000 1.140 1 M CA -0.230 55.129 55.300 0.099 0.000 1.160 1 M CB 0.575 33.223 32.600 0.081 0.000 1.491 1 M HN 0.097 nan 8.290 nan 0.000 0.459 2 R N 2.372 122.912 120.500 0.066 0.000 2.316 2 R HA 0.472 4.812 4.340 -0.001 0.000 0.314 2 R C -1.542 174.796 176.300 0.063 0.000 1.069 2 R CA -0.446 55.691 56.100 0.061 0.000 0.959 2 R CB 0.450 30.758 30.300 0.013 0.000 0.987 2 R HN 0.685 nan 8.270 nan 0.000 0.446 3 V N 4.686 124.697 119.914 0.160 0.000 2.368 3 V HA 0.184 4.303 4.120 -0.001 0.000 0.266 3 V C -0.154 176.098 176.094 0.263 0.000 1.045 3 V CA -0.110 62.325 62.300 0.224 0.000 0.899 3 V CB 1.106 33.143 31.823 0.357 0.000 1.006 3 V HN 0.792 nan 8.190 nan 0.000 0.470 4 S N 4.752 120.574 115.700 0.205 0.000 2.537 4 S HA 0.730 5.199 4.470 -0.001 0.000 0.301 4 S C -0.738 174.298 174.600 0.728 0.000 1.092 4 S CA -0.374 58.045 58.200 0.365 0.000 1.048 4 S CB 1.171 64.412 63.200 0.069 0.000 1.053 4 S HN 0.429 nan 8.310 nan 0.000 0.501 5 F N 2.332 122.588 119.950 0.510 0.000 2.420 5 F HA 0.594 5.120 4.527 -0.001 0.000 0.342 5 F C 0.100 176.257 175.800 0.594 0.000 1.113 5 F CA -1.348 56.970 58.000 0.529 0.000 1.059 5 F CB 1.538 40.775 39.000 0.395 0.000 1.128 5 F HN 0.359 nan 8.300 nan 0.000 0.475 6 M N 5.600 125.601 119.600 0.668 0.000 2.085 6 M HA 0.659 5.138 4.480 -0.001 0.000 0.309 6 M C -2.004 174.491 176.300 0.325 0.000 0.947 6 M CA -0.519 55.081 55.300 0.500 0.000 0.918 6 M CB 1.153 34.021 32.600 0.447 0.000 1.504 6 M HN 0.313 nan 8.290 nan 0.000 0.420 7 V N 3.888 123.905 119.914 0.173 0.000 3.048 7 V HA 0.979 5.098 4.120 -0.001 0.000 0.303 7 V C -1.779 174.321 176.094 0.009 0.000 1.214 7 V CA -0.234 62.054 62.300 -0.020 0.000 0.984 7 V CB 2.278 33.770 31.823 -0.552 0.000 1.054 7 V HN 1.027 nan 8.190 nan 0.000 0.430 8 A N 7.396 130.251 122.820 0.059 0.000 2.343 8 A HA 0.994 5.313 4.320 -0.001 0.000 0.316 8 A C -0.638 177.025 177.584 0.131 0.000 1.104 8 A CA -0.429 51.668 52.037 0.101 0.000 0.768 8 A CB 1.473 20.603 19.000 0.218 0.000 1.213 8 A HN 1.561 nan 8.150 nan 0.000 0.456 9 M N 1.387 120.970 119.600 -0.027 0.000 2.618 9 M HA 0.698 5.177 4.480 -0.001 0.000 0.281 9 M C -1.302 174.918 176.300 -0.132 0.000 1.267 9 M CA -0.813 54.493 55.300 0.010 0.000 0.845 9 M CB 1.936 34.543 32.600 0.012 0.000 1.732 9 M HN 0.623 nan 8.290 nan 0.000 0.461 10 D N 0.670 121.047 120.400 -0.039 0.000 2.507 10 D HA 0.228 4.867 4.640 -0.001 0.000 0.280 10 D C 0.354 176.645 176.300 -0.016 0.000 1.219 10 D CA -0.115 53.872 54.000 -0.022 0.000 1.085 10 D CB 0.235 41.169 40.800 0.222 0.000 1.134 10 D HN 0.828 nan 8.370 nan 0.000 0.583 11 E N -1.099 119.082 120.200 -0.033 0.000 2.333 11 E HA -0.123 4.227 4.350 -0.001 0.000 0.198 11 E C 0.418 177.023 176.600 0.008 0.000 1.007 11 E CA 0.934 57.294 56.400 -0.066 0.000 0.845 11 E CB -0.453 29.195 29.700 -0.087 0.000 0.766 11 E HN 0.448 nan 8.360 nan 0.000 0.507 12 N N 0.065 118.815 118.700 0.083 0.000 2.282 12 N HA 0.214 4.953 4.740 -0.001 0.000 0.240 12 N C -0.659 175.023 175.510 0.288 0.000 1.182 12 N CA -0.218 52.931 53.050 0.164 0.000 0.874 12 N CB 0.635 39.242 38.487 0.200 0.000 1.126 12 N HN -0.027 nan 8.380 nan 0.000 0.516 13 R N -1.134 119.497 120.500 0.218 0.000 3.936 13 R HA -0.129 4.211 4.340 -0.001 0.000 0.366 13 R C -0.665 175.796 176.300 0.268 0.000 1.158 13 R CA 0.167 56.437 56.100 0.282 0.000 0.969 13 R CB -2.410 28.101 30.300 0.352 0.000 1.504 13 R HN 0.036 nan 8.270 nan 0.000 0.538 14 V N 2.325 122.303 119.914 0.107 0.000 2.585 14 V HA 0.018 4.137 4.120 -0.001 0.000 0.296 14 V C 1.830 177.973 176.094 0.081 0.000 1.035 14 V CA 1.245 63.451 62.300 -0.157 0.000 1.084 14 V CB 0.889 32.642 31.823 -0.116 0.000 0.953 14 V HN 0.386 nan 8.190 nan 0.000 0.483 15 I N 1.782 122.339 120.570 -0.022 0.000 4.456 15 I HA 0.664 4.833 4.170 -0.001 0.000 0.329 15 I C 0.712 176.689 176.117 -0.233 0.000 1.313 15 I CA 0.218 61.540 61.300 0.037 0.000 1.205 15 I CB 0.824 38.915 38.000 0.153 0.000 1.179 15 I HN 0.605 nan 8.210 nan 0.000 0.419 16 G N 1.299 109.943 108.800 -0.259 0.000 2.704 16 G HA2 0.542 4.502 3.960 -0.001 0.000 0.293 16 G HA3 0.542 4.502 3.960 -0.001 0.000 0.293 16 G C -2.031 172.720 174.900 -0.248 0.000 1.421 16 G CA -0.570 44.353 45.100 -0.294 0.000 0.870 16 G HN 0.031 nan 8.290 nan 0.000 0.492 17 K N 1.244 121.509 120.400 -0.226 0.000 2.581 17 K HA 0.307 4.626 4.320 -0.001 0.000 0.249 17 K C -0.956 175.573 176.600 -0.119 0.000 0.966 17 K CA -0.513 55.686 56.287 -0.146 0.000 0.811 17 K CB 1.420 33.847 32.500 -0.122 0.000 1.223 17 K HN 0.608 nan 8.250 nan 0.000 0.438 18 D N 2.870 123.223 120.400 -0.078 0.000 2.686 18 D HA -0.215 4.425 4.640 -0.001 0.000 0.235 18 D C -0.319 175.934 176.300 -0.078 0.000 1.160 18 D CA 0.980 54.944 54.000 -0.061 0.000 0.645 18 D CB -0.734 40.037 40.800 -0.048 0.000 1.039 18 D HN 0.837 nan 8.370 nan 0.000 0.423 19 N N 0.053 118.699 118.700 -0.089 0.000 2.740 19 N HA -0.219 4.520 4.740 -0.001 0.000 0.248 19 N C -0.888 174.546 175.510 -0.127 0.000 1.062 19 N CA 1.309 54.301 53.050 -0.097 0.000 0.704 19 N CB -0.487 37.958 38.487 -0.070 0.000 0.968 19 N HN 0.611 nan 8.380 nan 0.000 0.547 20 N N -1.079 117.519 118.700 -0.170 0.000 2.927 20 N HA 0.425 5.164 4.740 -0.001 0.000 0.248 20 N C -1.530 173.782 175.510 -0.330 0.000 1.443 20 N CA -0.590 52.331 53.050 -0.214 0.000 0.870 20 N CB 0.381 38.764 38.487 -0.174 0.000 1.444 20 N HN -0.039 nan 8.380 nan 0.000 0.519 21 L N 2.487 123.458 121.223 -0.421 0.000 2.331 21 L HA 0.419 4.758 4.340 -0.001 0.000 0.278 21 L C -1.201 175.230 176.870 -0.732 0.000 1.106 21 L CA -1.389 53.013 54.840 -0.731 0.000 0.824 21 L CB 0.393 41.996 42.059 -0.760 0.000 1.142 21 L HN 0.542 nan 8.230 nan 0.000 0.443 22 P HA -0.032 nan 4.420 nan 0.000 0.233 22 P C -1.151 175.877 177.300 -0.453 0.000 1.167 22 P CA 0.532 63.273 63.100 -0.598 0.000 0.770 22 P CB 0.091 31.460 31.700 -0.552 0.000 0.837 23 W N -1.388 119.630 121.300 -0.470 0.000 3.033 23 W HA 0.604 5.264 4.660 -0.000 0.000 0.336 23 W C -0.796 175.646 176.519 -0.130 0.000 1.173 23 W CA -1.419 55.741 57.345 -0.309 0.000 1.185 23 W CB 0.994 30.081 29.460 -0.623 0.000 1.425 23 W HN -0.466 nan 8.180 nan 0.000 0.536 24 R N 2.870 123.523 120.500 0.255 0.000 2.275 24 R HA 0.526 4.865 4.340 -0.001 0.000 0.326 24 R C -1.753 174.677 176.300 0.217 0.000 0.973 24 R CA -0.735 55.459 56.100 0.156 0.000 0.854 24 R CB 0.712 31.067 30.300 0.092 0.000 1.156 24 R HN 0.658 nan 8.270 nan 0.000 0.487 25 L N 8.375 129.713 121.223 0.192 0.000 2.470 25 L HA 0.365 4.704 4.340 -0.001 0.000 0.253 25 L C -1.720 175.202 176.870 0.086 0.000 1.163 25 L CA -2.281 52.622 54.840 0.105 0.000 0.932 25 L CB 1.763 43.791 42.059 -0.052 0.000 1.213 25 L HN 0.511 nan 8.230 nan 0.000 0.485 26 P HA -0.167 nan 4.420 nan 0.000 0.216 26 P C 1.608 178.981 177.300 0.121 0.000 1.150 26 P CA 1.079 64.234 63.100 0.091 0.000 0.837 26 P CB 0.521 32.266 31.700 0.076 0.000 0.786 27 S N -0.569 115.222 115.700 0.152 0.000 2.383 27 S HA -0.165 4.305 4.470 -0.001 0.000 0.227 27 S C 2.124 176.904 174.600 0.301 0.000 1.026 27 S CA 1.006 59.340 58.200 0.223 0.000 0.981 27 S CB -0.784 62.584 63.200 0.280 0.000 0.818 27 S HN 0.016 nan 8.310 nan 0.000 0.472 28 E N 0.477 120.819 120.200 0.236 0.000 2.072 28 E HA -0.079 4.271 4.350 -0.001 0.000 0.191 28 E C 2.017 178.804 176.600 0.311 0.000 0.985 28 E CA 0.859 57.433 56.400 0.290 0.000 0.801 28 E CB -0.296 29.361 29.700 -0.070 0.000 0.750 28 E HN 0.455 nan 8.360 nan 0.000 0.452 29 L N 1.352 122.695 121.223 0.199 0.000 2.131 29 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 29 L C 2.678 179.635 176.870 0.145 0.000 1.092 29 L CA 1.749 56.688 54.840 0.166 0.000 0.759 29 L CB -0.516 41.609 42.059 0.111 0.000 0.903 29 L HN 0.257 nan 8.230 nan 0.000 0.435 30 Q N -1.772 118.120 119.800 0.152 0.000 2.245 30 Q HA -0.243 4.096 4.340 -0.001 0.000 0.201 30 Q C 2.274 178.336 176.000 0.102 0.000 0.955 30 Q CA 1.299 57.165 55.803 0.105 0.000 0.870 30 Q CB -0.720 28.075 28.738 0.095 0.000 0.945 30 Q HN 0.571 nan 8.270 nan 0.000 0.461 31 Y N 1.597 121.915 120.300 0.030 0.000 2.200 31 Y HA -0.161 4.388 4.550 -0.001 0.000 0.290 31 Y C 2.007 177.868 175.900 -0.064 0.000 1.137 31 Y CA 1.526 59.588 58.100 -0.064 0.000 1.163 31 Y CB -0.161 38.192 38.460 -0.179 0.000 0.988 31 Y HN -0.043 nan 8.280 nan 0.000 0.518 32 V N 1.381 121.328 119.914 0.054 0.000 2.287 32 V HA -0.320 3.799 4.120 -0.001 0.000 0.248 32 V C 2.561 178.533 176.094 -0.204 0.000 1.053 32 V CA 2.360 64.620 62.300 -0.067 0.000 1.027 32 V CB -0.691 31.234 31.823 0.171 0.000 0.646 32 V HN 0.349 nan 8.190 nan 0.000 0.447 33 K N 0.329 120.663 120.400 -0.110 0.000 2.097 33 K HA -0.218 4.102 4.320 -0.001 0.000 0.205 33 K C 2.304 178.799 176.600 -0.176 0.000 1.050 33 K CA 1.711 57.920 56.287 -0.130 0.000 0.938 33 K CB -0.166 32.299 32.500 -0.058 0.000 0.718 33 K HN 0.475 nan 8.250 nan 0.000 0.442 34 K N 0.032 120.319 120.400 -0.189 0.000 2.057 34 K HA -0.096 4.223 4.320 -0.001 0.000 0.207 34 K C 1.693 178.134 176.600 -0.266 0.000 1.049 34 K CA 1.835 58.007 56.287 -0.192 0.000 0.931 34 K CB -0.024 32.376 32.500 -0.168 0.000 0.714 34 K HN 0.036 nan 8.250 nan 0.000 0.440 35 T N 0.059 114.339 114.554 -0.457 0.000 2.896 35 T HA -0.087 4.262 4.350 -0.001 0.000 0.263 35 T C 1.809 176.187 174.700 -0.537 0.000 1.050 35 T CA 1.687 63.462 62.100 -0.542 0.000 1.140 35 T CB -0.218 68.126 68.868 -0.875 0.000 0.877 35 T HN 0.540 nan 8.240 nan 0.000 0.457 36 T N -0.854 113.333 114.554 -0.611 0.000 3.057 36 T HA 0.284 4.633 4.350 -0.001 0.000 0.254 36 T C 0.772 175.388 174.700 -0.140 0.000 1.094 36 T CA -0.243 61.470 62.100 -0.646 0.000 1.088 36 T CB -0.382 68.046 68.868 -0.732 0.000 0.934 36 T HN 0.051 nan 8.240 nan 0.000 0.497 37 M N 2.591 122.117 119.600 -0.123 0.000 2.260 37 M HA 0.412 4.891 4.480 -0.001 0.000 0.348 37 M C 1.410 177.675 176.300 -0.059 0.000 1.342 37 M CA 0.553 55.807 55.300 -0.077 0.000 1.040 37 M CB -0.603 31.945 32.600 -0.087 0.000 1.810 37 M HN 0.590 nan 8.290 nan 0.000 0.453 38 G N 2.804 111.532 108.800 -0.121 0.000 2.162 38 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.260 38 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.260 38 G C -0.081 174.580 174.900 -0.398 0.000 0.976 38 G CA 0.232 45.186 45.100 -0.243 0.000 0.655 38 G HN 0.872 nan 8.290 nan 0.000 0.533 39 H N -0.204 118.890 119.070 0.041 0.000 2.768 39 H HA 0.407 4.962 4.556 -0.001 0.000 0.371 39 H C -2.627 172.751 175.328 0.083 0.000 1.151 39 H CA -1.787 54.326 56.048 0.108 0.000 1.165 39 H CB 2.196 32.138 29.762 0.299 0.000 1.722 39 H HN 0.040 nan 8.280 nan 0.000 0.543 40 P HA 0.017 nan 4.420 nan 0.000 0.268 40 P C -0.473 176.881 177.300 0.091 0.000 1.205 40 P CA -0.417 62.736 63.100 0.088 0.000 0.771 40 P CB 0.669 32.409 31.700 0.066 0.000 0.858 41 L N 4.503 125.718 121.223 -0.014 0.000 2.282 41 L HA 0.339 4.678 4.340 -0.001 0.000 0.288 41 L C -0.287 176.557 176.870 -0.044 0.000 1.033 41 L CA -0.211 54.581 54.840 -0.079 0.000 0.807 41 L CB 0.588 42.472 42.059 -0.291 0.000 1.209 41 L HN 0.245 nan 8.230 nan 0.000 0.423 42 I N 5.286 125.840 120.570 -0.026 0.000 2.328 42 I HA 0.424 4.594 4.170 -0.001 0.000 0.287 42 I C -0.113 175.969 176.117 -0.057 0.000 1.012 42 I CA -0.353 60.888 61.300 -0.099 0.000 1.195 42 I CB 0.851 38.678 38.000 -0.289 0.000 1.350 42 I HN 0.551 nan 8.210 nan 0.000 0.464 43 M N 4.322 123.906 119.600 -0.028 0.000 2.395 43 M HA 0.534 5.013 4.480 -0.001 0.000 0.307 43 M C 0.526 176.803 176.300 -0.038 0.000 1.091 43 M CA -0.555 54.750 55.300 0.008 0.000 0.919 43 M CB 2.429 35.115 32.600 0.143 0.000 1.662 43 M HN 0.625 nan 8.290 nan 0.000 0.440 44 G N 1.129 109.881 108.800 -0.080 0.000 2.554 44 G HA2 0.094 4.053 3.960 -0.001 0.000 0.238 44 G HA3 0.094 4.053 3.960 -0.001 0.000 0.238 44 G C 0.734 175.608 174.900 -0.043 0.000 1.259 44 G CA -0.299 44.754 45.100 -0.078 0.000 0.843 44 G HN 0.863 nan 8.290 nan 0.000 0.582 45 R N 0.995 121.439 120.500 -0.094 0.000 2.096 45 R HA -0.107 4.233 4.340 -0.001 0.000 0.240 45 R C 2.327 178.627 176.300 0.000 0.000 1.139 45 R CA 1.793 57.830 56.100 -0.104 0.000 0.952 45 R CB -0.406 29.705 30.300 -0.315 0.000 0.854 45 R HN 0.650 nan 8.270 nan 0.000 0.436 46 K N 0.194 120.571 120.400 -0.039 0.000 2.057 46 K HA -0.167 4.153 4.320 -0.001 0.000 0.207 46 K C 1.926 178.512 176.600 -0.022 0.000 1.049 46 K CA 1.536 57.807 56.287 -0.026 0.000 0.931 46 K CB -0.335 32.139 32.500 -0.044 0.000 0.714 46 K HN 0.165 nan 8.250 nan 0.000 0.440 47 N N 0.940 119.622 118.700 -0.031 0.000 2.069 47 N HA -0.232 4.507 4.740 -0.001 0.000 0.191 47 N C 1.708 177.231 175.510 0.021 0.000 1.031 47 N CA 1.414 54.441 53.050 -0.039 0.000 0.852 47 N CB -0.399 38.043 38.487 -0.076 0.000 1.018 47 N HN 0.225 nan 8.380 nan 0.000 0.423 48 Y N 1.282 121.574 120.300 -0.013 0.000 2.145 48 Y HA -0.100 4.449 4.550 -0.001 0.000 0.286 48 Y C 1.983 177.898 175.900 0.026 0.000 1.145 48 Y CA 1.977 60.092 58.100 0.024 0.000 1.148 48 Y CB -0.327 38.160 38.460 0.046 0.000 0.981 48 Y HN 0.227 nan 8.280 nan 0.000 0.507 49 E N -0.072 120.108 120.200 -0.035 0.000 2.150 49 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 49 E C 2.346 178.849 176.600 -0.163 0.000 0.985 49 E CA 0.724 57.063 56.400 -0.101 0.000 0.814 49 E CB -0.277 29.465 29.700 0.071 0.000 0.752 49 E HN 0.593 nan 8.360 nan 0.000 0.466 50 A N 1.408 124.151 122.820 -0.130 0.000 1.902 50 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 50 A C 2.175 179.662 177.584 -0.162 0.000 1.181 50 A CA 1.127 53.087 52.037 -0.128 0.000 0.623 50 A CB -0.557 18.375 19.000 -0.114 0.000 0.818 50 A HN 0.125 nan 8.150 nan 0.000 0.443 51 I N -1.434 119.014 120.570 -0.202 0.000 2.179 51 I HA -0.080 4.089 4.170 -0.001 0.000 0.242 51 I C 2.168 178.126 176.117 -0.266 0.000 1.088 51 I CA 1.359 62.539 61.300 -0.200 0.000 1.357 51 I CB -0.379 37.526 38.000 -0.157 0.000 1.051 51 I HN 0.529 nan 8.210 nan 0.000 0.409 52 G N 1.205 109.727 108.800 -0.463 0.000 2.225 52 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.254 52 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.254 52 G C 0.426 175.124 174.900 -0.336 0.000 0.988 52 G CA 0.363 45.237 45.100 -0.377 0.000 0.625 52 G HN 0.575 nan 8.290 nan 0.000 0.527 53 R N -0.768 119.539 120.500 -0.321 0.000 2.668 53 R HA 0.654 4.993 4.340 -0.001 0.000 0.272 53 R C -3.408 172.946 176.300 0.090 0.000 1.019 53 R CA -2.002 54.062 56.100 -0.060 0.000 0.894 53 R CB 0.800 31.081 30.300 -0.032 0.000 1.228 53 R HN 0.043 nan 8.270 nan 0.000 0.460 54 P HA 0.018 nan 4.420 nan 0.000 0.264 54 P C -0.788 176.556 177.300 0.074 0.000 1.193 54 P CA -0.027 63.181 63.100 0.180 0.000 0.763 54 P CB 0.448 32.209 31.700 0.103 0.000 0.810 55 L N 6.559 127.810 121.223 0.047 0.000 2.313 55 L HA 0.303 4.642 4.340 -0.001 0.000 0.282 55 L C -1.631 175.219 176.870 -0.033 0.000 1.092 55 L CA -1.848 52.983 54.840 -0.014 0.000 0.831 55 L CB 0.366 42.386 42.059 -0.065 0.000 1.159 55 L HN 0.274 nan 8.230 nan 0.000 0.442 56 P HA 0.051 nan 4.420 nan 0.000 0.269 56 P C 0.721 177.991 177.300 -0.050 0.000 1.215 56 P CA 0.284 63.364 63.100 -0.033 0.000 0.780 56 P CB 0.949 32.632 31.700 -0.027 0.000 0.898 57 G N 1.403 110.176 108.800 -0.046 0.000 2.162 57 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.260 57 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.260 57 G C 0.129 174.990 174.900 -0.064 0.000 0.976 57 G CA 0.099 45.166 45.100 -0.055 0.000 0.655 57 G HN 0.680 nan 8.290 nan 0.000 0.533 58 R N -0.949 119.514 120.500 -0.062 0.000 2.698 58 R HA 0.542 4.882 4.340 -0.001 0.000 0.275 58 R C -0.035 176.238 176.300 -0.046 0.000 1.001 58 R CA -1.040 55.024 56.100 -0.060 0.000 0.896 58 R CB 1.248 31.493 30.300 -0.092 0.000 1.218 58 R HN 0.175 nan 8.270 nan 0.000 0.462 59 R N 1.732 122.214 120.500 -0.030 0.000 2.351 59 R HA 0.096 4.436 4.340 -0.001 0.000 0.318 59 R C -0.626 175.652 176.300 -0.037 0.000 1.055 59 R CA -0.059 56.026 56.100 -0.025 0.000 0.968 59 R CB 0.078 30.372 30.300 -0.009 0.000 0.974 59 R HN 0.386 nan 8.270 nan 0.000 0.439 60 N N 3.327 122.000 118.700 -0.044 0.000 2.419 60 N HA 0.253 4.992 4.740 -0.001 0.000 0.264 60 N C -0.736 174.728 175.510 -0.076 0.000 1.031 60 N CA -0.058 52.959 53.050 -0.056 0.000 0.951 60 N CB 1.024 39.489 38.487 -0.037 0.000 1.101 60 N HN 0.384 nan 8.380 nan 0.000 0.488 61 I N 3.187 123.714 120.570 -0.072 0.000 2.410 61 I HA 0.380 4.550 4.170 -0.001 0.000 0.286 61 I C -0.491 175.568 176.117 -0.096 0.000 1.009 61 I CA -0.624 60.629 61.300 -0.080 0.000 1.111 61 I CB 1.179 39.148 38.000 -0.051 0.000 1.262 61 I HN 0.273 nan 8.210 nan 0.000 0.443 62 I N 6.672 127.162 120.570 -0.133 0.000 2.336 62 I HA 0.311 4.481 4.170 -0.001 0.000 0.292 62 I C -0.253 175.769 176.117 -0.159 0.000 0.991 62 I CA -0.814 60.404 61.300 -0.136 0.000 1.227 62 I CB 1.733 39.633 38.000 -0.167 0.000 1.366 62 I HN 0.187 nan 8.210 nan 0.000 0.466 63 V N 5.222 125.053 119.914 -0.137 0.000 2.350 63 V HA 0.520 4.639 4.120 -0.001 0.000 0.276 63 V C 0.110 176.087 176.094 -0.197 0.000 1.028 63 V CA -0.156 62.058 62.300 -0.143 0.000 0.860 63 V CB 1.192 32.997 31.823 -0.029 0.000 0.990 63 V HN 0.848 nan 8.190 nan 0.000 0.453 64 T N 4.146 118.543 114.554 -0.262 0.000 2.868 64 T HA 0.401 4.750 4.350 -0.001 0.000 0.306 64 T C 0.528 175.161 174.700 -0.111 0.000 1.224 64 T CA -0.650 61.295 62.100 -0.258 0.000 1.012 64 T CB 1.825 70.410 68.868 -0.472 0.000 1.221 64 T HN 0.595 nan 8.240 nan 0.000 0.499 65 R N 1.309 121.779 120.500 -0.049 0.000 2.297 65 R HA 0.166 4.505 4.340 -0.001 0.000 0.197 65 R C 0.501 176.858 176.300 0.095 0.000 0.943 65 R CA -0.003 56.124 56.100 0.046 0.000 1.038 65 R CB -0.109 30.191 30.300 0.000 0.000 0.957 65 R HN 0.509 nan 8.270 nan 0.000 0.484 66 N N 1.559 120.292 118.700 0.055 0.000 2.416 66 N HA -0.048 4.692 4.740 -0.001 0.000 0.265 66 N C 0.319 175.949 175.510 0.202 0.000 1.195 66 N CA -0.029 53.071 53.050 0.084 0.000 0.943 66 N CB 0.720 39.230 38.487 0.038 0.000 1.115 66 N HN 0.087 nan 8.380 nan 0.000 0.481 67 E N 1.764 122.021 120.200 0.096 0.000 2.358 67 E HA -0.026 4.324 4.350 -0.001 0.000 0.195 67 E C 1.187 177.829 176.600 0.072 0.000 1.010 67 E CA 0.398 56.799 56.400 0.002 0.000 0.856 67 E CB 0.330 29.965 29.700 -0.107 0.000 0.795 67 E HN 0.697 nan 8.360 nan 0.000 0.504 68 G N -0.062 108.802 108.800 0.107 0.000 3.502 68 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.267 68 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.267 68 G C -0.500 174.470 174.900 0.115 0.000 1.090 68 G CA -0.448 44.743 45.100 0.153 0.000 0.795 68 G HN 0.093 nan 8.290 nan 0.000 0.535 69 Y N 1.913 122.128 120.300 -0.143 0.000 2.377 69 Y HA 0.476 5.025 4.550 -0.001 0.000 0.330 69 Y C -0.166 175.439 175.900 -0.490 0.000 1.108 69 Y CA -0.298 57.697 58.100 -0.174 0.000 1.308 69 Y CB 0.399 38.783 38.460 -0.127 0.000 1.216 69 Y HN 0.295 nan 8.280 nan 0.000 0.518 70 H N 2.444 121.276 119.070 -0.397 0.000 2.894 70 H HA 0.687 5.243 4.556 -0.001 0.000 0.367 70 H C -1.409 173.661 175.328 -0.430 0.000 1.144 70 H CA -0.892 54.978 56.048 -0.296 0.000 1.180 70 H CB 1.818 31.496 29.762 -0.140 0.000 1.758 70 H HN 0.417 nan 8.280 nan 0.000 0.541 71 V N 1.578 121.375 119.914 -0.196 0.000 2.686 71 V HA 0.148 4.268 4.120 -0.001 0.000 0.306 71 V C -0.155 175.890 176.094 -0.081 0.000 1.065 71 V CA -0.956 61.239 62.300 -0.176 0.000 0.894 71 V CB 2.033 33.700 31.823 -0.260 0.000 1.004 71 V HN 0.791 nan 8.190 nan 0.000 0.424 72 E N 2.689 122.866 120.200 -0.039 0.000 2.415 72 E HA 0.369 4.718 4.350 -0.001 0.000 0.263 72 E C 1.153 177.745 176.600 -0.013 0.000 0.995 72 E CA 1.157 57.545 56.400 -0.020 0.000 0.915 72 E CB 0.559 30.253 29.700 -0.009 0.000 0.951 72 E HN 1.187 nan 8.360 nan 0.000 0.449 73 G N 3.030 111.820 108.800 -0.016 0.000 2.143 73 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.248 73 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.248 73 G C -0.200 174.681 174.900 -0.031 0.000 0.991 73 G CA 0.033 45.125 45.100 -0.013 0.000 0.689 73 G HN 0.591 nan 8.290 nan 0.000 0.522 74 C N -0.478 118.786 119.300 -0.061 0.000 2.898 74 C HA 0.704 5.163 4.460 -0.001 0.000 0.304 74 C C 0.141 175.082 174.990 -0.082 0.000 1.237 74 C CA -1.102 57.854 59.018 -0.104 0.000 1.529 74 C CB 2.028 29.628 27.740 -0.233 0.000 2.021 74 C HN 0.535 nan 8.230 nan 0.000 0.474 75 E N 0.508 120.662 120.200 -0.077 0.000 2.214 75 E HA 0.606 4.955 4.350 -0.001 0.000 0.274 75 E C -1.240 175.309 176.600 -0.085 0.000 0.977 75 E CA -0.436 55.933 56.400 -0.053 0.000 0.827 75 E CB 1.701 31.384 29.700 -0.028 0.000 1.130 75 E HN 0.399 nan 8.360 nan 0.000 0.394 76 V N 2.070 121.937 119.914 -0.078 0.000 2.409 76 V HA 0.570 4.689 4.120 -0.001 0.000 0.291 76 V C -0.214 175.757 176.094 -0.206 0.000 1.020 76 V CA -0.559 61.649 62.300 -0.153 0.000 0.848 76 V CB 1.225 32.955 31.823 -0.155 0.000 0.990 76 V HN 0.780 nan 8.190 nan 0.000 0.430 77 A N 2.807 125.470 122.820 -0.261 0.000 2.322 77 A HA 0.830 5.149 4.320 -0.001 0.000 0.327 77 A C -0.102 177.207 177.584 -0.457 0.000 1.134 77 A CA -0.375 51.532 52.037 -0.217 0.000 0.831 77 A CB 0.872 19.830 19.000 -0.070 0.000 1.288 77 A HN 0.984 nan 8.150 nan 0.000 0.472 78 H N -0.580 118.463 119.070 -0.044 0.000 3.233 78 H HA 0.359 4.914 4.556 -0.001 0.000 0.263 78 H C 0.051 175.337 175.328 -0.070 0.000 1.168 78 H CA 0.647 56.660 56.048 -0.057 0.000 1.159 78 H CB 0.673 30.405 29.762 -0.051 0.000 1.593 78 H HN 0.736 nan 8.280 nan 0.000 0.580 79 S N -1.493 114.206 115.700 -0.002 0.000 2.587 79 S HA 0.211 4.680 4.470 -0.001 0.000 0.269 79 S C 0.608 175.081 174.600 -0.211 0.000 1.154 79 S CA -0.499 57.645 58.200 -0.094 0.000 0.824 79 S CB 1.004 64.160 63.200 -0.073 0.000 1.118 79 S HN -0.142 nan 8.310 nan 0.000 0.462 80 V N 1.658 121.317 119.914 -0.425 0.000 2.287 80 V HA -0.147 3.972 4.120 -0.001 0.000 0.248 80 V C 2.643 178.248 176.094 -0.814 0.000 1.053 80 V CA 2.293 64.079 62.300 -0.857 0.000 1.027 80 V CB -0.958 30.213 31.823 -1.087 0.000 0.646 80 V HN 0.893 nan 8.190 nan 0.000 0.447 81 E N -0.165 119.762 120.200 -0.455 0.000 2.106 81 E HA -0.244 4.105 4.350 -0.001 0.000 0.192 81 E C 2.202 178.755 176.600 -0.078 0.000 0.984 81 E CA 1.240 57.512 56.400 -0.214 0.000 0.806 81 E CB -0.183 29.467 29.700 -0.084 0.000 0.750 81 E HN 0.740 nan 8.360 nan 0.000 0.458 82 E N 0.709 120.866 120.200 -0.073 0.000 2.110 82 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 82 E C 2.147 178.760 176.600 0.022 0.000 0.988 82 E CA 0.836 57.239 56.400 0.004 0.000 0.804 82 E CB 0.241 29.962 29.700 0.036 0.000 0.745 82 E HN -0.015 nan 8.360 nan 0.000 0.458 83 V N 0.666 120.567 119.914 -0.022 0.000 2.343 83 V HA -0.256 3.864 4.120 -0.001 0.000 0.247 83 V C 2.044 178.242 176.094 0.174 0.000 1.051 83 V CA 1.788 64.116 62.300 0.047 0.000 1.036 83 V CB -0.633 31.247 31.823 0.093 0.000 0.654 83 V HN 0.366 nan 8.190 nan 0.000 0.451 84 F N 0.090 120.060 119.950 0.033 0.000 2.171 84 F HA -0.217 4.310 4.527 -0.001 0.000 0.300 84 F C 2.604 178.421 175.800 0.029 0.000 1.090 84 F CA 1.288 59.294 58.000 0.008 0.000 1.293 84 F CB -0.102 38.866 39.000 -0.052 0.000 1.013 84 F HN 0.231 nan 8.300 nan 0.000 0.486 85 E N 1.364 121.690 120.200 0.210 0.000 2.031 85 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 85 E C 2.012 178.677 176.600 0.110 0.000 0.994 85 E CA 1.304 57.783 56.400 0.131 0.000 0.800 85 E CB -0.535 29.219 29.700 0.089 0.000 0.752 85 E HN 0.364 nan 8.360 nan 0.000 0.447 86 L N -0.527 120.756 121.223 0.100 0.000 2.191 86 L HA -0.146 4.193 4.340 -0.001 0.000 0.212 86 L C 1.587 178.509 176.870 0.085 0.000 1.103 86 L CA 0.800 55.686 54.840 0.077 0.000 0.769 86 L CB -0.087 42.007 42.059 0.058 0.000 0.908 86 L HN 0.276 nan 8.230 nan 0.000 0.438 87 C N -0.565 118.808 119.300 0.121 0.000 2.760 87 C HA 0.074 4.533 4.460 -0.001 0.000 0.293 87 C C 2.243 177.302 174.990 0.115 0.000 1.383 87 C CA -0.887 58.202 59.018 0.117 0.000 1.771 87 C CB -0.932 26.893 27.740 0.141 0.000 2.353 87 C HN 0.476 nan 8.230 nan 0.000 0.578 88 K N 1.361 121.828 120.400 0.112 0.000 2.160 88 K HA -0.165 4.154 4.320 -0.001 0.000 0.206 88 K C 0.881 177.536 176.600 0.093 0.000 1.047 88 K CA 1.907 58.258 56.287 0.107 0.000 0.930 88 K CB -0.344 32.218 32.500 0.103 0.000 0.720 88 K HN 0.564 nan 8.250 nan 0.000 0.450 89 N N 0.410 119.154 118.700 0.073 0.000 2.236 89 N HA 0.030 4.769 4.740 -0.001 0.000 0.196 89 N C -0.575 174.968 175.510 0.056 0.000 1.114 89 N CA -0.305 52.779 53.050 0.056 0.000 0.859 89 N CB 0.469 38.980 38.487 0.040 0.000 0.982 89 N HN 0.168 nan 8.380 nan 0.000 0.493 90 E N 1.064 121.306 120.200 0.069 0.000 2.383 90 E HA 0.000 4.349 4.350 -0.001 0.000 0.264 90 E C 0.493 177.143 176.600 0.082 0.000 1.050 90 E CA 0.309 56.755 56.400 0.076 0.000 0.896 90 E CB 1.014 30.766 29.700 0.087 0.000 0.982 90 E HN 0.306 nan 8.360 nan 0.000 0.424 91 E N 1.148 121.407 120.200 0.100 0.000 2.051 91 E HA -0.086 4.263 4.350 -0.001 0.000 0.189 91 E C 0.328 176.972 176.600 0.073 0.000 0.979 91 E CA 0.822 57.281 56.400 0.097 0.000 0.803 91 E CB 0.392 30.171 29.700 0.131 0.000 0.761 91 E HN 0.412 nan 8.360 nan 0.000 0.451 92 E N 0.505 120.755 120.200 0.083 0.000 2.321 92 E HA 0.285 4.634 4.350 -0.001 0.000 0.281 92 E C -1.399 175.123 176.600 -0.130 0.000 0.910 92 E CA -0.416 55.925 56.400 -0.098 0.000 0.770 92 E CB 1.366 30.883 29.700 -0.306 0.000 1.225 92 E HN 0.139 nan 8.360 nan 0.000 0.417 93 I N 0.114 120.576 120.570 -0.179 0.000 2.562 93 I HA 0.604 4.773 4.170 -0.001 0.000 0.301 93 I C -1.261 174.678 176.117 -0.298 0.000 1.003 93 I CA -0.950 60.278 61.300 -0.119 0.000 1.127 93 I CB 1.255 39.265 38.000 0.017 0.000 1.304 93 I HN 0.322 nan 8.210 nan 0.000 0.446 94 F N 5.642 125.618 119.950 0.044 0.000 2.375 94 F HA 0.467 4.993 4.527 -0.002 0.000 0.361 94 F C 0.097 175.942 175.800 0.074 0.000 1.117 94 F CA -0.798 57.251 58.000 0.083 0.000 1.037 94 F CB 1.311 40.324 39.000 0.021 0.000 1.192 94 F HN 0.230 nan 8.300 nan 0.000 0.452 95 I N 4.550 125.269 120.570 0.248 0.000 2.505 95 I HA -0.086 4.084 4.170 -0.001 0.000 0.287 95 I C 0.509 176.774 176.117 0.247 0.000 1.104 95 I CA 0.358 61.674 61.300 0.027 0.000 1.387 95 I CB -0.234 37.639 38.000 -0.210 0.000 1.404 95 I HN 0.608 nan 8.210 nan 0.000 0.528 96 F N 4.668 124.555 119.950 -0.105 0.000 2.682 96 F HA 0.461 4.987 4.527 -0.001 0.000 0.308 96 F C 1.102 176.737 175.800 -0.274 0.000 1.093 96 F CA 0.294 58.270 58.000 -0.039 0.000 1.244 96 F CB 0.417 39.399 39.000 -0.030 0.000 1.052 96 F HN 0.685 nan 8.300 nan 0.000 0.573 97 G N 0.014 108.293 108.800 -0.869 0.000 2.592 97 G HA2 0.176 4.135 3.960 -0.001 0.000 0.684 97 G HA3 0.176 4.135 3.960 -0.001 0.000 0.684 97 G C 0.272 174.818 174.900 -0.590 0.000 1.291 97 G CA -0.644 43.672 45.100 -1.307 0.000 0.891 97 G HN 0.583 nan 8.290 nan 0.000 0.544 98 G N -1.026 107.518 108.800 -0.427 0.000 2.928 98 G HA2 0.667 4.626 3.960 -0.001 0.000 0.163 98 G HA3 0.667 4.626 3.960 -0.001 0.000 0.163 98 G C 1.751 176.448 174.900 -0.338 0.000 1.573 98 G CA 1.656 46.522 45.100 -0.389 0.000 1.084 98 G HN 2.004 nan 8.290 nan 0.000 0.569 99 A N -1.000 121.827 122.820 0.011 0.000 1.877 99 A HA -0.070 4.249 4.320 -0.001 0.000 0.216 99 A C 2.328 179.973 177.584 0.102 0.000 1.186 99 A CA 2.093 54.239 52.037 0.181 0.000 0.620 99 A CB -0.680 18.428 19.000 0.180 0.000 0.822 99 A HN 0.603 nan 8.150 nan 0.000 0.443 100 Q N -1.223 118.593 119.800 0.026 0.000 2.084 100 Q HA -0.155 4.185 4.340 -0.001 0.000 0.202 100 Q C 1.930 177.953 176.000 0.037 0.000 0.978 100 Q CA 1.412 57.231 55.803 0.026 0.000 0.844 100 Q CB -0.270 28.467 28.738 -0.002 0.000 0.898 100 Q HN 0.612 nan 8.270 nan 0.000 0.426 101 I N -0.369 120.183 120.570 -0.031 0.000 2.353 101 I HA -0.172 3.997 4.170 -0.001 0.000 0.248 101 I C 1.709 177.889 176.117 0.105 0.000 1.119 101 I CA 1.119 62.427 61.300 0.013 0.000 1.417 101 I CB -0.249 37.682 38.000 -0.116 0.000 1.078 101 I HN 0.122 nan 8.210 nan 0.000 0.421 102 F N 0.530 120.508 119.950 0.048 0.000 2.134 102 F HA -0.270 4.256 4.527 -0.001 0.000 0.299 102 F C 2.344 178.286 175.800 0.238 0.000 1.097 102 F CA 0.920 58.935 58.000 0.025 0.000 1.264 102 F CB -0.371 38.649 39.000 0.034 0.000 1.001 102 F HN 0.101 nan 8.300 nan 0.000 0.479 103 D N 0.434 121.020 120.400 0.310 0.000 2.092 103 D HA -0.191 4.448 4.640 -0.001 0.000 0.193 103 D C 2.189 178.621 176.300 0.220 0.000 0.994 103 D CA 1.087 55.207 54.000 0.200 0.000 0.828 103 D CB -0.741 40.123 40.800 0.106 0.000 0.963 103 D HN 0.107 nan 8.370 nan 0.000 0.450 104 L N -0.180 121.161 121.223 0.198 0.000 2.043 104 L HA -0.173 4.166 4.340 -0.001 0.000 0.212 104 L C 1.789 178.724 176.870 0.108 0.000 1.075 104 L CA 1.637 56.529 54.840 0.087 0.000 0.752 104 L CB -0.577 41.490 42.059 0.013 0.000 0.891 104 L HN -0.018 nan 8.230 nan 0.000 0.432 105 F N -2.410 117.757 119.950 0.361 0.000 2.727 105 F HA 0.083 4.609 4.527 -0.001 0.000 0.302 105 F C 1.785 177.973 175.800 0.646 0.000 1.097 105 F CA -0.231 58.110 58.000 0.569 0.000 1.330 105 F CB -0.063 39.261 39.000 0.539 0.000 1.084 105 F HN 0.033 nan 8.300 nan 0.000 0.578 106 L N 1.917 123.494 121.223 0.591 0.000 2.042 106 L HA -0.074 4.265 4.340 -0.001 0.000 0.210 106 L C -0.703 176.224 176.870 0.094 0.000 1.076 106 L CA 2.095 57.114 54.840 0.298 0.000 0.749 106 L CB -1.494 40.669 42.059 0.173 0.000 0.893 106 L HN -0.101 nan 8.230 nan 0.000 0.432 107 P HA -0.119 nan 4.420 nan 0.000 0.231 107 P C 0.166 177.288 177.300 -0.296 0.000 1.158 107 P CA 1.410 64.341 63.100 -0.281 0.000 0.763 107 P CB -0.100 31.259 31.700 -0.570 0.000 0.805 108 Y N -2.803 117.651 120.300 0.257 0.000 2.481 108 Y HA 0.213 4.762 4.550 -0.001 0.000 0.247 108 Y C 1.064 177.145 175.900 0.302 0.000 1.151 108 Y CA -0.610 57.684 58.100 0.323 0.000 1.238 108 Y CB -0.107 38.601 38.460 0.413 0.000 1.179 108 Y HN -0.285 nan 8.280 nan 0.000 0.524 109 V N 2.370 122.476 119.914 0.319 0.000 2.585 109 V HA -0.012 4.107 4.120 -0.001 0.000 0.296 109 V C 0.360 176.615 176.094 0.269 0.000 1.035 109 V CA 0.760 63.194 62.300 0.222 0.000 1.084 109 V CB 0.903 32.571 31.823 -0.259 0.000 0.953 109 V HN 0.348 nan 8.190 nan 0.000 0.483 110 D N 4.526 125.055 120.400 0.214 0.000 2.463 110 D HA 0.171 4.810 4.640 -0.001 0.000 0.237 110 D C 0.394 176.696 176.300 0.003 0.000 1.013 110 D CA 0.434 54.442 54.000 0.014 0.000 0.910 110 D CB 0.745 41.569 40.800 0.040 0.000 1.080 110 D HN 0.508 nan 8.370 nan 0.000 0.498 111 K N 0.559 121.108 120.400 0.249 0.000 2.468 111 K HA 0.431 4.750 4.320 -0.001 0.000 0.252 111 K C -1.902 174.959 176.600 0.435 0.000 0.932 111 K CA -0.730 55.735 56.287 0.297 0.000 0.794 111 K CB 2.285 34.877 32.500 0.153 0.000 1.241 111 K HN -0.145 nan 8.250 nan 0.000 0.428 112 L N 4.490 125.967 121.223 0.424 0.000 2.343 112 L HA 0.452 4.791 4.340 -0.001 0.000 0.278 112 L C -1.918 175.142 176.870 0.318 0.000 0.996 112 L CA -0.293 54.794 54.840 0.412 0.000 0.831 112 L CB 0.873 43.102 42.059 0.284 0.000 1.232 112 L HN 0.521 nan 8.230 nan 0.000 0.413 113 Y N 6.399 126.956 120.300 0.429 0.000 2.504 113 Y HA 0.535 5.085 4.550 -0.001 0.000 0.339 113 Y C -0.025 176.082 175.900 0.346 0.000 0.974 113 Y CA -0.624 57.724 58.100 0.414 0.000 1.232 113 Y CB 0.931 39.646 38.460 0.426 0.000 1.108 113 Y HN 0.528 nan 8.280 nan 0.000 0.509 114 I N 3.004 123.835 120.570 0.435 0.000 2.418 114 I HA 0.436 4.605 4.170 -0.001 0.000 0.287 114 I C -0.660 175.645 176.117 0.314 0.000 1.008 114 I CA -0.295 61.156 61.300 0.251 0.000 1.104 114 I CB 1.118 39.161 38.000 0.072 0.000 1.264 114 I HN 0.440 nan 8.210 nan 0.000 0.438 115 T N 6.775 121.473 114.554 0.240 0.000 2.780 115 T HA 0.317 4.666 4.350 -0.001 0.000 0.294 115 T C -0.334 174.423 174.700 0.095 0.000 0.949 115 T CA -0.462 61.756 62.100 0.197 0.000 1.074 115 T CB 0.615 69.564 68.868 0.135 0.000 0.910 115 T HN 0.463 nan 8.240 nan 0.000 0.501 116 K N 3.190 123.699 120.400 0.182 0.000 2.240 116 K HA 0.491 4.810 4.320 -0.001 0.000 0.271 116 K C -0.515 176.176 176.600 0.153 0.000 1.018 116 K CA -0.409 55.935 56.287 0.094 0.000 0.874 116 K CB 1.191 33.746 32.500 0.092 0.000 1.098 116 K HN 0.542 nan 8.250 nan 0.000 0.458 117 I N 3.509 124.054 120.570 -0.041 0.000 2.339 117 I HA 0.137 4.306 4.170 -0.001 0.000 0.290 117 I C 0.290 176.442 176.117 0.058 0.000 0.994 117 I CA -0.656 60.642 61.300 -0.003 0.000 1.191 117 I CB 0.942 38.685 38.000 -0.429 0.000 1.343 117 I HN 0.527 nan 8.210 nan 0.000 0.458 118 H N 6.578 125.707 119.070 0.099 0.000 2.855 118 H HA 0.250 4.805 4.556 -0.002 0.000 0.238 118 H C -0.530 174.869 175.328 0.119 0.000 1.847 118 H CA 0.113 56.223 56.048 0.103 0.000 1.368 118 H CB -0.158 29.686 29.762 0.136 0.000 1.758 118 H HN 0.513 nan 8.280 nan 0.000 0.546 119 H N 0.557 119.594 119.070 -0.056 0.000 3.068 119 H HA 0.318 4.873 4.556 -0.001 0.000 0.342 119 H C -1.511 173.640 175.328 -0.295 0.000 1.284 119 H CA -0.621 55.281 56.048 -0.244 0.000 1.181 119 H CB 2.061 31.493 29.762 -0.551 0.000 1.898 119 H HN 0.439 nan 8.280 nan 0.000 0.540 120 A N 4.871 127.272 122.820 -0.698 0.000 2.582 120 A HA 0.445 4.764 4.320 -0.001 0.000 0.336 120 A C -0.981 176.396 177.584 -0.344 0.000 1.445 120 A CA -0.446 51.374 52.037 -0.362 0.000 0.997 120 A CB -0.807 18.045 19.000 -0.246 0.000 1.148 120 A HN 0.347 nan 8.150 nan 0.000 0.514 121 F N 1.121 121.109 119.950 0.062 0.000 2.382 121 F HA 0.269 4.796 4.527 -0.001 0.000 0.331 121 F C 1.038 176.879 175.800 0.070 0.000 1.121 121 F CA -0.074 58.011 58.000 0.141 0.000 1.183 121 F CB 0.898 40.029 39.000 0.218 0.000 1.207 121 F HN 0.445 nan 8.300 nan 0.000 0.555 122 E N 1.438 121.797 120.200 0.265 0.000 2.316 122 E HA 0.449 4.799 4.350 -0.001 0.000 0.275 122 E C 0.206 176.871 176.600 0.108 0.000 1.029 122 E CA -0.053 56.439 56.400 0.153 0.000 0.871 122 E CB 1.119 30.892 29.700 0.122 0.000 1.022 122 E HN 0.812 nan 8.360 nan 0.000 0.418 123 G N 1.520 110.335 108.800 0.025 0.000 2.660 123 G HA2 0.335 4.294 3.960 -0.001 0.000 0.290 123 G HA3 0.335 4.294 3.960 -0.001 0.000 0.290 123 G C -0.585 174.244 174.900 -0.119 0.000 1.432 123 G CA -0.667 44.370 45.100 -0.105 0.000 0.807 123 G HN 0.413 nan 8.290 nan 0.000 0.485 124 D N -1.811 118.503 120.400 -0.142 0.000 2.479 124 D HA 0.198 4.837 4.640 -0.001 0.000 0.221 124 D C 0.687 176.989 176.300 0.004 0.000 1.104 124 D CA 0.262 54.261 54.000 -0.002 0.000 0.849 124 D CB 0.819 41.634 40.800 0.026 0.000 1.072 124 D HN 0.339 nan 8.370 nan 0.000 0.502 125 T N 0.266 114.697 114.554 -0.205 0.000 2.807 125 T HA 0.560 4.909 4.350 -0.001 0.000 0.279 125 T C -1.042 173.511 174.700 -0.245 0.000 0.993 125 T CA -0.474 61.580 62.100 -0.076 0.000 0.970 125 T CB 1.121 69.965 68.868 -0.041 0.000 0.950 125 T HN -0.092 nan 8.240 nan 0.000 0.441 126 F N 1.433 121.451 119.950 0.115 0.000 2.561 126 F HA 0.604 5.130 4.527 -0.002 0.000 0.321 126 F C -0.262 175.667 175.800 0.216 0.000 1.065 126 F CA -1.512 56.578 58.000 0.151 0.000 0.934 126 F CB 1.319 40.379 39.000 0.099 0.000 1.215 126 F HN 0.494 nan 8.300 nan 0.000 0.471 127 F N 4.677 124.786 119.950 0.265 0.000 2.438 127 F HA 0.496 5.022 4.527 -0.002 0.000 0.356 127 F C -2.241 173.646 175.800 0.146 0.000 1.099 127 F CA -2.865 55.235 58.000 0.167 0.000 1.185 127 F CB 0.544 39.566 39.000 0.037 0.000 1.115 127 F HN 0.194 nan 8.300 nan 0.000 0.526 128 P HA -0.029 nan 4.420 nan 0.000 0.267 128 P C -0.734 176.362 177.300 -0.341 0.000 1.200 128 P CA 0.083 62.974 63.100 -0.348 0.000 0.772 128 P CB 0.418 31.907 31.700 -0.351 0.000 0.855 129 E N 2.136 122.240 120.200 -0.161 0.000 2.437 129 E HA 0.092 4.441 4.350 -0.001 0.000 0.263 129 E C -0.006 176.493 176.600 -0.167 0.000 1.030 129 E CA 0.786 57.113 56.400 -0.121 0.000 0.934 129 E CB 0.220 29.866 29.700 -0.090 0.000 0.943 129 E HN 0.426 nan 8.360 nan 0.000 0.444 130 M N 2.006 121.507 119.600 -0.164 0.000 2.213 130 M HA 0.114 4.593 4.480 -0.001 0.000 0.286 130 M C -0.706 175.458 176.300 -0.226 0.000 1.008 130 M CA -0.904 54.260 55.300 -0.227 0.000 0.937 130 M CB 2.110 34.519 32.600 -0.317 0.000 1.600 130 M HN 0.212 nan 8.290 nan 0.000 0.450 131 D N 3.772 124.065 120.400 -0.177 0.000 2.358 131 D HA 0.138 4.777 4.640 -0.001 0.000 0.258 131 D C 0.339 176.519 176.300 -0.200 0.000 1.223 131 D CA 0.178 54.099 54.000 -0.132 0.000 0.886 131 D CB 0.909 41.678 40.800 -0.052 0.000 1.120 131 D HN 0.485 nan 8.370 nan 0.000 0.482 132 M N 2.196 121.671 119.600 -0.208 0.000 2.431 132 M HA 0.040 4.519 4.480 -0.001 0.000 0.237 132 M C 0.346 176.725 176.300 0.132 0.000 1.130 132 M CA 0.022 55.169 55.300 -0.254 0.000 1.002 132 M CB -0.862 31.539 32.600 -0.332 0.000 1.524 132 M HN 0.183 nan 8.290 nan 0.000 0.482 133 T N 3.131 117.758 114.554 0.123 0.000 2.866 133 T HA 0.008 4.357 4.350 -0.001 0.000 0.293 133 T C 1.012 175.862 174.700 0.251 0.000 1.005 133 T CA 0.314 62.502 62.100 0.147 0.000 1.162 133 T CB -0.001 68.916 68.868 0.082 0.000 0.968 133 T HN 0.417 nan 8.240 nan 0.000 0.530 134 N N 0.378 119.181 118.700 0.171 0.000 2.818 134 N HA -0.138 4.602 4.740 -0.001 0.000 0.250 134 N C -1.122 174.408 175.510 0.034 0.000 1.108 134 N CA 0.812 53.912 53.050 0.082 0.000 0.745 134 N CB -1.032 37.459 38.487 0.006 0.000 1.104 134 N HN 0.674 nan 8.380 nan 0.000 0.557 135 W N 1.233 122.542 121.300 0.015 0.000 2.689 135 W HA 0.533 5.192 4.660 -0.002 0.000 0.340 135 W C 0.370 176.950 176.519 0.101 0.000 1.060 135 W CA -0.423 56.951 57.345 0.050 0.000 1.218 135 W CB 1.101 30.569 29.460 0.013 0.000 1.410 135 W HN -0.249 nan 8.180 nan 0.000 0.528 136 K N 1.505 122.123 120.400 0.364 0.000 2.443 136 K HA 0.203 4.523 4.320 -0.001 0.000 0.252 136 K C -0.788 176.013 176.600 0.335 0.000 0.933 136 K CA -1.114 55.347 56.287 0.290 0.000 0.792 136 K CB 2.670 35.260 32.500 0.151 0.000 1.185 136 K HN 0.470 nan 8.250 nan 0.000 0.425 137 E N 2.524 122.892 120.200 0.281 0.000 2.299 137 E HA 0.020 4.370 4.350 -0.001 0.000 0.272 137 E C 0.465 177.082 176.600 0.029 0.000 1.043 137 E CA -0.149 56.258 56.400 0.011 0.000 0.895 137 E CB 0.713 30.371 29.700 -0.070 0.000 1.011 137 E HN 0.486 nan 8.360 nan 0.000 0.432 138 V N 2.890 122.821 119.914 0.028 0.000 3.528 138 V HA 0.408 4.527 4.120 -0.001 0.000 0.294 138 V C -0.197 175.999 176.094 0.171 0.000 1.404 138 V CA -0.247 62.104 62.300 0.084 0.000 1.065 138 V CB -0.337 31.536 31.823 0.084 0.000 0.904 138 V HN 0.496 nan 8.190 nan 0.000 0.435 139 F N -0.370 119.539 119.950 -0.068 0.000 2.654 139 F HA 0.738 5.265 4.527 -0.000 0.000 0.314 139 F C -1.583 174.161 175.800 -0.093 0.000 1.116 139 F CA -0.694 57.281 58.000 -0.042 0.000 1.017 139 F CB 1.953 40.960 39.000 0.011 0.000 1.285 139 F HN -0.110 nan 8.300 nan 0.000 0.448 140 V N 5.346 124.754 119.914 -0.844 0.000 2.891 140 V HA 0.689 4.808 4.120 -0.001 0.000 0.304 140 V C -1.817 173.812 176.094 -0.775 0.000 1.171 140 V CA -0.038 61.837 62.300 -0.709 0.000 0.943 140 V CB 2.037 33.574 31.823 -0.477 0.000 1.037 140 V HN 0.945 nan 8.190 nan 0.000 0.427 141 E N 4.012 123.942 120.200 -0.451 0.000 2.363 141 E HA 0.361 4.710 4.350 -0.001 0.000 0.281 141 E C -1.476 175.070 176.600 -0.090 0.000 0.953 141 E CA -0.832 55.436 56.400 -0.220 0.000 0.778 141 E CB 2.141 31.744 29.700 -0.161 0.000 1.220 141 E HN 0.736 nan 8.360 nan 0.000 0.431 142 K N 1.656 121.936 120.400 -0.200 0.000 2.412 142 K HA 0.283 4.602 4.320 -0.001 0.000 0.281 142 K C 0.107 176.379 176.600 -0.546 0.000 1.027 142 K CA 0.232 56.130 56.287 -0.650 0.000 0.989 142 K CB 0.644 32.795 32.500 -0.583 0.000 0.935 142 K HN 0.579 nan 8.250 nan 0.000 0.475 143 G N 3.062 111.280 108.800 -0.970 0.000 2.562 143 G HA2 0.176 4.135 3.960 -0.001 0.000 0.275 143 G HA3 0.176 4.135 3.960 -0.001 0.000 0.275 143 G C -0.609 173.829 174.900 -0.770 0.000 1.196 143 G CA -0.794 43.711 45.100 -0.993 0.000 0.908 143 G HN 0.630 nan 8.290 nan 0.000 0.524 144 L N 0.832 121.857 121.223 -0.330 0.000 2.361 144 L HA 0.263 4.602 4.340 -0.001 0.000 0.278 144 L C -0.093 176.718 176.870 -0.098 0.000 1.113 144 L CA 0.022 54.783 54.840 -0.132 0.000 0.849 144 L CB 0.530 42.618 42.059 0.048 0.000 1.155 144 L HN 0.371 nan 8.230 nan 0.000 0.452 145 T N 3.845 118.320 114.554 -0.132 0.000 2.758 145 T HA 0.511 4.861 4.350 -0.001 0.000 0.285 145 T C -0.735 173.948 174.700 -0.028 0.000 0.981 145 T CA -0.625 61.445 62.100 -0.050 0.000 0.965 145 T CB 1.372 70.180 68.868 -0.101 0.000 0.927 145 T HN 0.744 nan 8.240 nan 0.000 0.448 146 D N 1.118 121.519 120.400 0.001 0.000 2.838 146 D HA 0.210 4.849 4.640 -0.001 0.000 0.334 146 D C 0.669 176.963 176.300 -0.011 0.000 1.315 146 D CA -0.798 53.198 54.000 -0.007 0.000 0.917 146 D CB 0.324 41.128 40.800 0.006 0.000 1.435 146 D HN 0.268 nan 8.370 nan 0.000 0.517 147 E N -0.743 119.449 120.200 -0.012 0.000 2.160 147 E HA -0.134 4.215 4.350 -0.001 0.000 0.195 147 E C 1.257 177.851 176.600 -0.010 0.000 0.991 147 E CA 1.083 57.473 56.400 -0.018 0.000 0.810 147 E CB 0.089 29.782 29.700 -0.011 0.000 0.742 147 E HN 0.234 nan 8.360 nan 0.000 0.466 148 K N 0.056 120.463 120.400 0.011 0.000 2.361 148 K HA 0.084 4.403 4.320 -0.001 0.000 0.196 148 K C 0.202 176.830 176.600 0.047 0.000 1.039 148 K CA 0.339 56.643 56.287 0.028 0.000 1.001 148 K CB 0.394 32.917 32.500 0.039 0.000 0.795 148 K HN 0.062 nan 8.250 nan 0.000 0.495 149 N N 1.828 120.560 118.700 0.053 0.000 2.762 149 N HA 0.120 4.859 4.740 -0.001 0.000 0.252 149 N C -2.413 173.130 175.510 0.055 0.000 1.269 149 N CA -0.932 52.181 53.050 0.105 0.000 0.799 149 N CB 1.735 40.345 38.487 0.205 0.000 1.173 149 N HN -0.051 nan 8.380 nan 0.000 0.516 150 P HA 0.042 nan 4.420 nan 0.000 0.249 150 P C -0.716 176.288 177.300 -0.493 0.000 1.241 150 P CA 0.425 63.332 63.100 -0.321 0.000 0.781 150 P CB -0.011 31.408 31.700 -0.468 0.000 1.088 151 Y N -1.193 119.154 120.300 0.078 0.000 2.562 151 Y HA 0.408 4.957 4.550 -0.002 0.000 0.343 151 Y C 0.963 176.949 175.900 0.143 0.000 1.025 151 Y CA -0.932 57.216 58.100 0.081 0.000 1.082 151 Y CB 0.782 39.279 38.460 0.062 0.000 1.264 151 Y HN -0.415 nan 8.280 nan 0.000 0.478 152 T N 2.962 117.668 114.554 0.254 0.000 2.780 152 T HA 0.442 4.792 4.350 -0.001 0.000 0.294 152 T C -1.243 173.549 174.700 0.152 0.000 0.949 152 T CA -0.332 61.797 62.100 0.049 0.000 1.074 152 T CB -0.471 68.383 68.868 -0.023 0.000 0.910 152 T HN 0.534 nan 8.240 nan 0.000 0.501 153 Y N 0.588 120.761 120.300 -0.212 0.000 2.581 153 Y HA 0.707 5.257 4.550 -0.001 0.000 0.337 153 Y C -2.057 173.582 175.900 -0.436 0.000 1.108 153 Y CA -1.875 56.138 58.100 -0.146 0.000 1.033 153 Y CB 1.087 39.421 38.460 -0.211 0.000 1.318 153 Y HN 0.473 nan 8.280 nan 0.000 0.459 154 Y N 0.987 121.216 120.300 -0.118 0.000 2.462 154 Y HA 0.534 5.083 4.550 -0.001 0.000 0.346 154 Y C -1.144 174.607 175.900 -0.248 0.000 0.976 154 Y CA -1.517 56.417 58.100 -0.276 0.000 1.044 154 Y CB 1.740 40.123 38.460 -0.128 0.000 1.230 154 Y HN 0.622 nan 8.280 nan 0.000 0.455 155 Y N 1.785 122.094 120.300 0.015 0.000 2.316 155 Y HA 0.430 4.979 4.550 -0.001 0.000 0.331 155 Y C -0.223 175.639 175.900 -0.065 0.000 1.083 155 Y CA -0.180 57.929 58.100 0.015 0.000 1.206 155 Y CB 0.583 38.975 38.460 -0.114 0.000 1.195 155 Y HN 0.563 nan 8.280 nan 0.000 0.497 156 H N 0.638 119.894 119.070 0.310 0.000 2.637 156 H HA 0.675 5.230 4.556 -0.002 0.000 0.363 156 H C -1.245 174.171 175.328 0.147 0.000 1.131 156 H CA -0.925 55.196 56.048 0.122 0.000 1.183 156 H CB 1.773 31.539 29.762 0.007 0.000 1.637 156 H HN 0.365 nan 8.280 nan 0.000 0.531 157 V N 3.613 123.581 119.914 0.091 0.000 2.531 157 V HA 0.314 4.433 4.120 -0.001 0.000 0.301 157 V C -1.169 174.825 176.094 -0.166 0.000 1.034 157 V CA -0.827 61.469 62.300 -0.006 0.000 0.865 157 V CB 0.833 32.654 31.823 -0.004 0.000 0.995 157 V HN 0.665 nan 8.190 nan 0.000 0.424 158 Y N 1.882 122.275 120.300 0.156 0.000 2.429 158 Y HA 0.627 5.176 4.550 -0.002 0.000 0.342 158 Y C 0.326 176.411 175.900 0.308 0.000 1.004 158 Y CA -0.736 57.526 58.100 0.271 0.000 1.075 158 Y CB 1.964 40.627 38.460 0.339 0.000 1.214 158 Y HN 0.558 nan 8.280 nan 0.000 0.455 159 E N 1.988 122.413 120.200 0.375 0.000 2.199 159 E HA 0.285 4.634 4.350 -0.001 0.000 0.269 159 E C -1.043 175.421 176.600 -0.227 0.000 0.899 159 E CA -1.205 55.244 56.400 0.081 0.000 0.772 159 E CB 2.159 31.865 29.700 0.009 0.000 1.155 159 E HN 0.403 nan 8.360 nan 0.000 0.408 160 K N 2.293 122.218 120.400 -0.791 0.000 2.326 160 K HA 0.071 4.390 4.320 -0.001 0.000 0.275 160 K C -0.441 175.853 176.600 -0.510 0.000 1.018 160 K CA -0.266 55.322 56.287 -1.165 0.000 0.962 160 K CB 0.629 32.404 32.500 -1.208 0.000 0.953 160 K HN 0.377 nan 8.250 nan 0.000 0.475 161 Q N 2.475 122.032 119.800 -0.405 0.000 2.235 161 Q HA 0.190 4.529 4.340 -0.001 0.000 0.256 161 Q C -0.542 175.350 176.000 -0.181 0.000 0.951 161 Q CA -0.659 55.019 55.803 -0.207 0.000 0.890 161 Q CB 1.744 30.411 28.738 -0.119 0.000 1.279 161 Q HN 0.533 nan 8.270 nan 0.000 0.444 162 Q N 0.000 119.726 119.800 -0.124 0.000 2.315 162 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 162 Q CA 0.000 55.745 55.803 -0.097 0.000 1.022 162 Q CB 0.000 28.689 28.738 -0.083 0.000 1.108 162 Q HN 0.000 nan 8.270 nan 0.000 0.481