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 2zey_1_B DATA FIRST_RESID 3 DATA SEQUENCE MVNMVSNPGF EDGLDSWQDW QQDMSAVPEA AHNGALGLKI GGGKAAGGGQ DATA SEQUENCE DIPLKPNTTY ILGAWAKFDS KPAGTFDVVV QYHLKDANNT YVQHILNFNE DATA SEQUENCE TDWTYKQLLF TTPDVFGSTP QLALWKGDTS KANLYVDDVY LVEV 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.340 176.300 0.067 0.000 1.140 3 M CA 0.000 55.327 55.300 0.044 0.000 0.988 3 M CB 0.000 32.626 32.600 0.044 0.000 1.302 4 V N 2.417 122.374 119.914 0.071 0.000 2.406 4 V HA 0.312 4.432 4.120 -0.000 0.000 0.272 4 V C 0.098 176.261 176.094 0.115 0.000 1.043 4 V CA -0.533 61.815 62.300 0.079 0.000 0.915 4 V CB 1.281 33.142 31.823 0.063 0.000 0.988 4 V HN 0.796 nan 8.190 nan 0.000 0.466 5 N N 4.805 123.580 118.700 0.125 0.000 2.411 5 N HA 0.233 4.973 4.740 -0.000 0.000 0.259 5 N C 0.678 176.237 175.510 0.083 0.000 1.103 5 N CA 0.017 53.156 53.050 0.149 0.000 0.954 5 N CB 1.136 39.714 38.487 0.152 0.000 1.085 5 N HN 0.649 nan 8.380 nan 0.000 0.485 6 M N 1.683 121.336 119.600 0.089 0.000 2.619 6 M HA 0.048 4.528 4.480 -0.000 0.000 0.251 6 M C 0.199 176.485 176.300 -0.022 0.000 1.106 6 M CA 0.291 55.612 55.300 0.035 0.000 1.086 6 M CB 0.343 32.968 32.600 0.043 0.000 1.465 6 M HN 0.157 nan 8.290 nan 0.000 0.506 7 V N 0.984 120.887 119.914 -0.017 0.000 2.530 7 V HA 0.092 4.212 4.120 -0.000 0.000 0.282 7 V C 0.444 176.446 176.094 -0.153 0.000 1.048 7 V CA -0.327 61.917 62.300 -0.094 0.000 0.997 7 V CB 1.240 33.059 31.823 -0.007 0.000 0.987 7 V HN 0.138 nan 8.190 nan 0.000 0.477 8 S N 4.191 119.722 115.700 -0.283 0.000 2.545 8 S HA 0.207 4.677 4.470 -0.000 0.000 0.275 8 S C 0.743 175.163 174.600 -0.301 0.000 1.299 8 S CA -0.275 57.762 58.200 -0.272 0.000 1.048 8 S CB 0.121 63.142 63.200 -0.299 0.000 0.938 8 S HN 0.990 nan 8.310 nan 0.000 0.496 9 N N 2.213 120.820 118.700 -0.155 0.000 2.667 9 N HA -0.113 4.627 4.740 -0.000 0.000 0.263 9 N C -1.880 173.592 175.510 -0.064 0.000 1.038 9 N CA 0.463 53.470 53.050 -0.071 0.000 0.749 9 N CB -0.186 38.299 38.487 -0.004 0.000 0.892 9 N HN 0.349 nan 8.380 nan 0.000 0.546 10 P HA 0.119 nan 4.420 nan 0.000 0.236 10 P C 0.952 178.084 177.300 -0.282 0.000 1.177 10 P CA 1.249 64.278 63.100 -0.119 0.000 0.773 10 P CB 0.075 31.698 31.700 -0.128 0.000 0.878 11 G N -1.381 107.283 108.800 -0.227 0.000 3.651 11 G HA2 0.191 4.151 3.960 -0.000 0.000 0.279 11 G HA3 0.191 4.151 3.960 -0.000 0.000 0.279 11 G C -0.040 174.896 174.900 0.059 0.000 1.024 11 G CA -0.475 44.583 45.100 -0.070 0.000 0.813 11 G HN -0.085 nan 8.290 nan 0.000 0.518 12 F N 0.159 120.148 119.950 0.066 0.000 3.105 12 F HA -0.229 4.298 4.527 -0.000 0.000 0.280 12 F C 1.538 177.347 175.800 0.015 0.000 0.894 12 F CA 0.794 58.815 58.000 0.035 0.000 0.992 12 F CB -1.427 37.521 39.000 -0.086 0.000 1.047 12 F HN 0.220 nan 8.300 nan 0.000 0.607 13 E N 0.007 120.265 120.200 0.097 0.000 2.274 13 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 13 E C 1.072 177.705 176.600 0.054 0.000 0.996 13 E CA 1.010 57.443 56.400 0.055 0.000 0.840 13 E CB -0.090 29.619 29.700 0.016 0.000 0.772 13 E HN 0.480 nan 8.360 nan 0.000 0.491 14 D N 0.298 120.740 120.400 0.070 0.000 2.722 14 D HA 0.226 4.866 4.640 -0.000 0.000 0.239 14 D C 1.011 177.373 176.300 0.104 0.000 1.249 14 D CA 0.439 54.478 54.000 0.066 0.000 0.830 14 D CB 0.305 41.131 40.800 0.043 0.000 1.025 14 D HN 0.111 nan 8.370 nan 0.000 0.486 15 G N 0.961 109.836 108.800 0.125 0.000 2.556 15 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.283 15 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.283 15 G C 0.620 175.663 174.900 0.238 0.000 1.177 15 G CA -0.009 45.174 45.100 0.138 0.000 0.978 15 G HN 0.371 nan 8.290 nan 0.000 0.554 16 L N 1.607 122.954 121.223 0.206 0.000 2.667 16 L HA 0.256 4.596 4.340 -0.000 0.000 0.232 16 L C 0.109 177.164 176.870 0.309 0.000 1.138 16 L CA -0.389 54.623 54.840 0.288 0.000 0.921 16 L CB -0.144 42.014 42.059 0.164 0.000 1.180 16 L HN 0.313 nan 8.230 nan 0.000 0.487 17 D N 0.388 120.916 120.400 0.215 0.000 2.488 17 D HA 0.033 4.672 4.640 -0.000 0.000 0.238 17 D C 1.103 177.439 176.300 0.059 0.000 1.138 17 D CA 0.575 54.644 54.000 0.115 0.000 0.873 17 D CB 0.956 41.794 40.800 0.064 0.000 1.183 17 D HN 0.033 nan 8.370 nan 0.000 0.458 18 S N -0.773 114.901 115.700 -0.044 0.000 2.691 18 S HA -0.237 4.233 4.470 -0.000 0.000 0.262 18 S C -0.068 174.316 174.600 -0.360 0.000 1.284 18 S CA 0.890 58.949 58.200 -0.234 0.000 1.372 18 S CB -1.518 61.458 63.200 -0.374 0.000 1.693 18 S HN 0.545 nan 8.310 nan 0.000 0.647 19 W N 2.730 124.030 121.300 0.001 0.000 2.391 19 W HA 0.588 5.248 4.660 -0.001 0.000 0.311 19 W C 0.428 176.918 176.519 -0.048 0.000 1.087 19 W CA -0.738 56.602 57.345 -0.008 0.000 1.209 19 W CB 0.540 30.043 29.460 0.071 0.000 1.273 19 W HN 0.115 nan 8.180 nan 0.000 0.482 20 Q N 1.831 121.693 119.800 0.103 0.000 2.373 20 Q HA 0.093 4.433 4.340 -0.000 0.000 0.255 20 Q C -0.569 175.296 176.000 -0.226 0.000 0.980 20 Q CA -0.014 55.768 55.803 -0.035 0.000 0.882 20 Q CB 0.887 29.637 28.738 0.021 0.000 1.249 20 Q HN 0.247 nan 8.270 nan 0.000 0.438 21 D N 1.358 121.688 120.400 -0.117 0.000 2.404 21 D HA 0.114 4.754 4.640 -0.000 0.000 0.267 21 D C -0.387 175.959 176.300 0.078 0.000 1.194 21 D CA -0.424 53.532 54.000 -0.074 0.000 0.910 21 D CB 0.293 41.103 40.800 0.017 0.000 1.090 21 D HN 0.566 nan 8.370 nan 0.000 0.511 22 W N 1.743 123.140 121.300 0.161 0.000 2.519 22 W HA 0.036 4.696 4.660 0.000 0.000 0.266 22 W C 0.722 177.323 176.519 0.136 0.000 1.253 22 W CA 0.258 57.694 57.345 0.152 0.000 1.274 22 W CB -0.182 29.390 29.460 0.187 0.000 1.114 22 W HN 0.491 nan 8.180 nan 0.000 0.596 23 Q N -0.813 119.173 119.800 0.309 0.000 2.093 23 Q HA 0.079 4.418 4.340 -0.000 0.000 0.217 23 Q C 0.208 176.282 176.000 0.123 0.000 0.785 23 Q CA 0.014 55.944 55.803 0.212 0.000 1.038 23 Q CB 0.244 29.115 28.738 0.221 0.000 1.190 23 Q HN -0.092 nan 8.270 nan 0.000 0.468 24 Q N 0.034 119.896 119.800 0.104 0.000 2.461 24 Q HA -0.237 4.103 4.340 -0.000 0.000 0.264 24 Q C -0.392 175.625 176.000 0.029 0.000 1.085 24 Q CA 1.369 57.207 55.803 0.059 0.000 1.006 24 Q CB -1.403 27.369 28.738 0.057 0.000 1.437 24 Q HN 0.312 nan 8.270 nan 0.000 0.514 25 D N -0.803 119.609 120.400 0.020 0.000 2.615 25 D HA 0.308 4.948 4.640 -0.000 0.000 0.236 25 D C -0.400 175.865 176.300 -0.059 0.000 1.233 25 D CA 0.109 54.100 54.000 -0.014 0.000 0.829 25 D CB 0.289 41.084 40.800 -0.009 0.000 1.024 25 D HN 0.270 nan 8.370 nan 0.000 0.490 26 M N 0.167 119.730 119.600 -0.061 0.000 2.395 26 M HA 0.394 4.874 4.480 -0.000 0.000 0.307 26 M C -0.895 175.347 176.300 -0.096 0.000 1.091 26 M CA -0.630 54.603 55.300 -0.112 0.000 0.919 26 M CB 2.458 34.984 32.600 -0.122 0.000 1.662 26 M HN -0.014 nan 8.290 nan 0.000 0.440 27 S N 1.260 116.877 115.700 -0.137 0.000 2.550 27 S HA 0.850 5.320 4.470 -0.000 0.000 0.270 27 S C -1.117 173.381 174.600 -0.170 0.000 1.145 27 S CA -1.046 57.087 58.200 -0.112 0.000 0.852 27 S CB 1.862 65.016 63.200 -0.077 0.000 1.119 27 S HN 0.808 nan 8.310 nan 0.000 0.465 28 A N 1.755 124.500 122.820 -0.124 0.000 2.478 28 A HA 0.664 4.984 4.320 -0.000 0.000 0.327 28 A C 0.158 177.679 177.584 -0.104 0.000 1.431 28 A CA -0.563 51.393 52.037 -0.135 0.000 1.014 28 A CB -0.823 18.164 19.000 -0.021 0.000 1.143 28 A HN 1.742 nan 8.150 nan 0.000 0.532 29 V N 0.681 120.507 119.914 -0.147 0.000 2.769 29 V HA 0.619 4.738 4.120 -0.000 0.000 0.312 29 V C -2.437 173.567 176.094 -0.150 0.000 1.061 29 V CA -2.175 60.047 62.300 -0.131 0.000 0.931 29 V CB 1.773 33.516 31.823 -0.133 0.000 1.010 29 V HN 0.423 nan 8.190 nan 0.000 0.433 30 P HA -0.039 nan 4.420 nan 0.000 0.223 30 P C 1.120 178.327 177.300 -0.155 0.000 1.151 30 P CA 1.312 64.344 63.100 -0.115 0.000 0.787 30 P CB 0.149 31.799 31.700 -0.083 0.000 0.788 31 E N 0.133 120.206 120.200 -0.212 0.000 2.204 31 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 31 E C 1.680 177.907 176.600 -0.622 0.000 0.989 31 E CA 1.085 57.296 56.400 -0.315 0.000 0.824 31 E CB -0.704 28.826 29.700 -0.283 0.000 0.756 31 E HN 0.167 nan 8.360 nan 0.000 0.477 32 A N 1.052 123.510 122.820 -0.603 0.000 2.345 32 A HA 0.501 4.821 4.320 -0.000 0.000 0.225 32 A C 1.039 178.614 177.584 -0.015 0.000 1.243 32 A CA 0.063 51.731 52.037 -0.614 0.000 0.875 32 A CB 0.075 18.800 19.000 -0.458 0.000 0.929 32 A HN 0.239 nan 8.150 nan 0.000 0.502 33 A N -0.530 122.257 122.820 -0.056 0.000 2.409 33 A HA 0.423 4.743 4.320 -0.000 0.000 0.267 33 A C 0.647 178.115 177.584 -0.193 0.000 1.127 33 A CA 0.258 52.247 52.037 -0.079 0.000 0.795 33 A CB -0.076 18.853 19.000 -0.118 0.000 1.061 33 A HN 0.619 nan 8.150 nan 0.000 0.502 34 H N 2.316 121.012 119.070 -0.623 0.000 2.506 34 H HA 0.241 4.797 4.556 -0.000 0.000 0.289 34 H C 0.352 175.252 175.328 -0.713 0.000 1.009 34 H CA 1.409 56.759 56.048 -1.163 0.000 1.303 34 H CB 0.280 28.959 29.762 -1.806 0.000 1.453 34 H HN 0.764 nan 8.280 nan 0.000 0.526 35 N N -0.899 117.483 118.700 -0.529 0.000 2.455 35 N HA 0.449 5.189 4.740 -0.000 0.000 0.278 35 N C -0.524 174.856 175.510 -0.217 0.000 1.291 35 N CA -0.257 52.552 53.050 -0.402 0.000 0.780 35 N CB 2.427 40.730 38.487 -0.305 0.000 1.520 35 N HN 0.518 nan 8.380 nan 0.000 0.486 36 G N 0.171 108.870 108.800 -0.170 0.000 2.601 36 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.261 36 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.261 36 G C 0.523 175.363 174.900 -0.100 0.000 1.289 36 G CA 0.223 45.260 45.100 -0.105 0.000 0.920 36 G HN 0.781 nan 8.290 nan 0.000 0.571 37 A N -1.113 121.669 122.820 -0.064 0.000 2.095 37 A HA 0.641 4.961 4.320 -0.000 0.000 0.212 37 A C 1.136 178.687 177.584 -0.055 0.000 1.162 37 A CA 1.595 53.597 52.037 -0.058 0.000 0.753 37 A CB -0.093 18.882 19.000 -0.040 0.000 0.840 37 A HN 1.137 nan 8.150 nan 0.000 0.468 38 L N -2.028 119.174 121.223 -0.034 0.000 2.350 38 L HA 0.785 5.124 4.340 -0.000 0.000 0.260 38 L C 0.150 177.017 176.870 -0.005 0.000 1.015 38 L CA -0.794 54.030 54.840 -0.026 0.000 0.821 38 L CB 2.017 44.083 42.059 0.011 0.000 1.370 38 L HN 0.143 nan 8.230 nan 0.000 0.416 39 G N 0.483 109.243 108.800 -0.066 0.000 2.798 39 G HA2 0.626 4.586 3.960 -0.000 0.000 0.286 39 G HA3 0.626 4.586 3.960 -0.000 0.000 0.286 39 G C -2.089 172.584 174.900 -0.379 0.000 1.389 39 G CA -0.691 44.352 45.100 -0.095 0.000 0.894 39 G HN 0.357 nan 8.290 nan 0.000 0.488 40 L N 0.404 121.171 121.223 -0.760 0.000 2.265 40 L HA 0.602 4.942 4.340 -0.000 0.000 0.288 40 L C 0.276 176.838 176.870 -0.513 0.000 1.058 40 L CA -0.635 53.616 54.840 -0.981 0.000 0.809 40 L CB 1.078 42.026 42.059 -1.851 0.000 1.179 40 L HN 0.450 nan 8.230 nan 0.000 0.429 41 K N 6.446 126.631 120.400 -0.359 0.000 2.240 41 K HA 0.487 4.806 4.320 -0.000 0.000 0.271 41 K C -1.196 175.261 176.600 -0.238 0.000 1.018 41 K CA -0.483 55.691 56.287 -0.189 0.000 0.874 41 K CB 0.652 33.105 32.500 -0.077 0.000 1.098 41 K HN 0.695 nan 8.250 nan 0.000 0.458 42 I N 3.794 124.195 120.570 -0.283 0.000 2.312 42 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 42 I C 0.822 176.823 176.117 -0.194 0.000 1.008 42 I CA -0.862 60.288 61.300 -0.251 0.000 1.226 42 I CB 1.585 39.398 38.000 -0.311 0.000 1.371 42 I HN 0.703 nan 8.210 nan 0.000 0.468 43 G N 4.398 113.122 108.800 -0.127 0.000 2.406 43 G HA2 0.397 4.357 3.960 -0.000 0.000 0.251 43 G HA3 0.397 4.357 3.960 -0.000 0.000 0.251 43 G C 0.440 175.291 174.900 -0.081 0.000 1.271 43 G CA -0.314 44.733 45.100 -0.089 0.000 0.859 43 G HN 0.780 nan 8.290 nan 0.000 0.540 44 G N -0.571 108.189 108.800 -0.067 0.000 2.594 44 G HA2 0.531 4.491 3.960 -0.000 0.000 0.243 44 G HA3 0.531 4.491 3.960 -0.000 0.000 0.243 44 G C 1.072 175.950 174.900 -0.037 0.000 1.229 44 G CA 0.410 45.482 45.100 -0.046 0.000 0.843 44 G HN 1.885 nan 8.290 nan 0.000 0.578 45 G N -0.511 108.270 108.800 -0.032 0.000 2.316 45 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.203 45 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.203 45 G C 0.241 175.131 174.900 -0.017 0.000 0.999 45 G CA 0.614 45.700 45.100 -0.023 0.000 0.649 45 G HN 1.388 nan 8.290 nan 0.000 0.489 46 K N -0.577 119.809 120.400 -0.025 0.000 2.575 46 K HA 0.798 5.118 4.320 -0.000 0.000 0.279 46 K C -0.245 176.321 176.600 -0.056 0.000 0.969 46 K CA -0.347 55.930 56.287 -0.016 0.000 0.868 46 K CB 1.358 33.865 32.500 0.011 0.000 1.457 46 K HN 1.214 nan 8.250 nan 0.000 0.426 47 A N 1.006 123.795 122.820 -0.053 0.000 2.477 47 A HA 0.596 4.916 4.320 -0.000 0.000 0.246 47 A C -0.219 177.219 177.584 -0.243 0.000 1.078 47 A CA 0.498 52.413 52.037 -0.204 0.000 0.770 47 A CB -0.287 18.694 19.000 -0.031 0.000 1.011 47 A HN 1.112 nan 8.150 nan 0.000 0.494 48 A N 1.308 123.770 122.820 -0.597 0.000 2.583 48 A HA 0.852 5.171 4.320 -0.000 0.000 0.292 48 A C -0.092 177.360 177.584 -0.220 0.000 1.045 48 A CA 0.177 52.081 52.037 -0.221 0.000 0.672 48 A CB 0.627 19.597 19.000 -0.049 0.000 1.283 48 A HN 2.547 nan 8.150 nan 0.000 0.419 49 G N -1.071 107.886 108.800 0.262 0.000 2.450 49 G HA2 0.917 4.877 3.960 -0.000 0.000 0.273 49 G HA3 0.917 4.877 3.960 -0.000 0.000 0.273 49 G C -0.107 174.829 174.900 0.059 0.000 1.221 49 G CA 0.544 45.800 45.100 0.260 0.000 0.900 49 G HN 2.393 nan 8.290 nan 0.000 0.483 50 G N -2.504 106.096 108.800 -0.333 0.000 2.490 50 G HA2 0.894 4.854 3.960 -0.000 0.000 0.308 50 G HA3 0.894 4.854 3.960 -0.000 0.000 0.308 50 G C -0.278 174.055 174.900 -0.944 0.000 1.286 50 G CA 0.832 45.184 45.100 -1.246 0.000 0.825 50 G HN 2.243 nan 8.290 nan 0.000 0.479 51 G N -1.388 107.106 108.800 -0.510 0.000 2.325 51 G HA2 0.682 4.641 3.960 -0.000 0.000 0.295 51 G HA3 0.682 4.641 3.960 -0.000 0.000 0.295 51 G C -1.594 173.417 174.900 0.184 0.000 1.274 51 G CA 0.443 45.653 45.100 0.184 0.000 0.857 51 G HN 1.425 nan 8.290 nan 0.000 0.499 52 Q N -0.381 119.483 119.800 0.107 0.000 2.418 52 Q HA 0.577 4.917 4.340 -0.000 0.000 0.282 52 Q C -1.958 174.046 176.000 0.007 0.000 1.044 52 Q CA -1.024 54.741 55.803 -0.063 0.000 0.813 52 Q CB 2.523 31.003 28.738 -0.429 0.000 1.428 52 Q HN 0.318 nan 8.270 nan 0.000 0.402 53 D N 2.094 122.493 120.400 -0.001 0.000 2.312 53 D HA 0.390 5.030 4.640 -0.000 0.000 0.252 53 D C -0.503 175.760 176.300 -0.061 0.000 1.150 53 D CA 0.213 54.214 54.000 0.001 0.000 0.870 53 D CB 0.910 41.718 40.800 0.013 0.000 1.153 53 D HN 0.445 nan 8.370 nan 0.000 0.457 54 I N 3.808 124.338 120.570 -0.066 0.000 2.521 54 I HA 0.176 4.346 4.170 -0.000 0.000 0.277 54 I C -2.412 173.614 176.117 -0.151 0.000 1.054 54 I CA -2.051 59.188 61.300 -0.102 0.000 1.117 54 I CB 1.904 39.849 38.000 -0.092 0.000 1.217 54 I HN -0.086 nan 8.210 nan 0.000 0.469 55 P HA 0.117 nan 4.420 nan 0.000 0.262 55 P C -0.748 176.415 177.300 -0.230 0.000 1.182 55 P CA 0.519 63.491 63.100 -0.213 0.000 0.761 55 P CB 0.522 32.144 31.700 -0.130 0.000 0.795 56 L N 2.737 123.735 121.223 -0.375 0.000 2.301 56 L HA 0.482 4.822 4.340 -0.000 0.000 0.264 56 L C 0.661 177.558 176.870 0.045 0.000 1.016 56 L CA -1.211 53.499 54.840 -0.217 0.000 0.821 56 L CB 1.611 43.472 42.059 -0.329 0.000 1.346 56 L HN 0.170 nan 8.230 nan 0.000 0.429 57 K N 1.970 122.562 120.400 0.321 0.000 2.237 57 K HA 0.313 4.633 4.320 -0.000 0.000 0.270 57 K C -2.359 174.536 176.600 0.491 0.000 1.015 57 K CA -1.462 55.043 56.287 0.362 0.000 0.949 57 K CB 0.754 33.400 32.500 0.243 0.000 0.976 57 K HN 0.264 nan 8.250 nan 0.000 0.472 58 P HA 0.052 nan 4.420 nan 0.000 0.276 58 P C -1.009 176.307 177.300 0.027 0.000 1.252 58 P CA -0.218 62.898 63.100 0.025 0.000 0.802 58 P CB 0.219 31.862 31.700 -0.095 0.000 1.035 59 N N -2.265 116.413 118.700 -0.037 0.000 2.716 59 N HA -0.128 4.611 4.740 -0.000 0.000 0.250 59 N C -0.834 174.663 175.510 -0.022 0.000 1.033 59 N CA 0.921 53.957 53.050 -0.022 0.000 0.727 59 N CB -1.471 36.998 38.487 -0.029 0.000 0.950 59 N HN 0.440 nan 8.380 nan 0.000 0.541 60 T N -0.279 114.274 114.554 -0.003 0.000 2.886 60 T HA 0.384 4.733 4.350 -0.000 0.000 0.292 60 T C 0.015 174.549 174.700 -0.277 0.000 1.012 60 T CA -0.536 61.477 62.100 -0.146 0.000 0.982 60 T CB 1.864 70.647 68.868 -0.140 0.000 1.018 60 T HN -0.078 nan 8.240 nan 0.000 0.451 61 T N 3.417 117.721 114.554 -0.416 0.000 2.771 61 T HA 0.552 4.901 4.350 -0.000 0.000 0.291 61 T C -1.034 173.257 174.700 -0.682 0.000 0.954 61 T CA -0.178 61.672 62.100 -0.417 0.000 1.045 61 T CB 0.090 68.808 68.868 -0.249 0.000 0.917 61 T HN 0.382 nan 8.240 nan 0.000 0.484 62 Y N 1.526 121.468 120.300 -0.597 0.000 2.570 62 Y HA 0.657 5.207 4.550 -0.001 0.000 0.345 62 Y C -0.200 175.412 175.900 -0.479 0.000 1.014 62 Y CA -1.370 56.381 58.100 -0.582 0.000 1.063 62 Y CB 1.221 39.190 38.460 -0.818 0.000 1.272 62 Y HN 0.405 nan 8.280 nan 0.000 0.477 63 I N 2.362 122.939 120.570 0.011 0.000 2.412 63 I HA 0.394 4.564 4.170 -0.000 0.000 0.296 63 I C -1.303 174.965 176.117 0.252 0.000 0.987 63 I CA -0.679 60.682 61.300 0.103 0.000 1.180 63 I CB 1.542 39.593 38.000 0.085 0.000 1.340 63 I HN 0.414 nan 8.210 nan 0.000 0.455 64 L N 6.732 128.134 121.223 0.297 0.000 2.356 64 L HA 0.946 5.286 4.340 -0.000 0.000 0.277 64 L C -0.401 176.600 176.870 0.218 0.000 0.996 64 L CA 0.165 55.194 54.840 0.316 0.000 0.822 64 L CB 1.447 43.720 42.059 0.356 0.000 1.256 64 L HN 0.612 nan 8.230 nan 0.000 0.413 65 G N 3.133 112.096 108.800 0.272 0.000 2.660 65 G HA2 0.909 4.869 3.960 -0.000 0.000 0.294 65 G HA3 0.909 4.869 3.960 -0.000 0.000 0.294 65 G C -1.979 173.078 174.900 0.261 0.000 1.369 65 G CA -0.170 45.013 45.100 0.139 0.000 0.912 65 G HN 1.044 nan 8.290 nan 0.000 0.479 66 A N -0.256 122.558 122.820 -0.009 0.000 2.605 66 A HA 0.706 5.025 4.320 -0.000 0.000 0.294 66 A C -2.176 175.478 177.584 0.117 0.000 1.062 66 A CA -0.801 51.380 52.037 0.240 0.000 0.682 66 A CB 0.816 19.961 19.000 0.242 0.000 1.278 66 A HN 0.692 nan 8.150 nan 0.000 0.410 67 W N 0.622 122.108 121.300 0.311 0.000 2.417 67 W HA 0.655 5.315 4.660 0.000 0.000 0.317 67 W C 0.336 176.968 176.519 0.187 0.000 1.121 67 W CA 0.752 58.252 57.345 0.260 0.000 1.208 67 W CB 2.064 31.507 29.460 -0.028 0.000 1.253 67 W HN 1.185 nan 8.180 nan 0.000 0.533 68 A N 3.370 126.390 122.820 0.335 0.000 2.589 68 A HA 0.861 5.181 4.320 -0.000 0.000 0.296 68 A C -1.311 176.161 177.584 -0.187 0.000 1.062 68 A CA -1.106 50.841 52.037 -0.150 0.000 0.686 68 A CB 1.802 20.263 19.000 -0.899 0.000 1.282 68 A HN 0.626 nan 8.150 nan 0.000 0.404 69 K N 0.803 120.846 120.400 -0.596 0.000 2.572 69 K HA 0.670 4.990 4.320 -0.000 0.000 0.263 69 K C -1.753 174.419 176.600 -0.714 0.000 0.932 69 K CA -0.655 55.305 56.287 -0.545 0.000 0.838 69 K CB 0.988 33.043 32.500 -0.742 0.000 1.366 69 K HN 0.322 nan 8.250 nan 0.000 0.425 70 F N 1.798 121.481 119.950 -0.445 0.000 2.378 70 F HA 0.127 4.654 4.527 -0.000 0.000 0.319 70 F C 1.467 176.932 175.800 -0.559 0.000 1.155 70 F CA 0.074 57.768 58.000 -0.510 0.000 1.157 70 F CB 0.876 39.697 39.000 -0.299 0.000 1.252 70 F HN 0.856 nan 8.300 nan 0.000 0.550 71 D N -1.444 118.720 120.400 -0.394 0.000 2.360 71 D HA 0.072 4.712 4.640 -0.000 0.000 0.210 71 D C -0.062 176.166 176.300 -0.120 0.000 1.047 71 D CA 0.355 54.178 54.000 -0.294 0.000 0.854 71 D CB -0.040 40.566 40.800 -0.324 0.000 0.936 71 D HN 0.335 nan 8.370 nan 0.000 0.514 72 S N -1.492 114.158 115.700 -0.084 0.000 2.615 72 S HA 0.297 4.767 4.470 -0.000 0.000 0.269 72 S C -0.718 173.811 174.600 -0.119 0.000 1.161 72 S CA -1.213 56.941 58.200 -0.078 0.000 0.817 72 S CB 1.898 65.054 63.200 -0.073 0.000 1.131 72 S HN 0.041 nan 8.310 nan 0.000 0.467 73 K N 2.306 122.629 120.400 -0.129 0.000 2.419 73 K HA 0.197 4.517 4.320 -0.000 0.000 0.282 73 K C -2.093 174.335 176.600 -0.288 0.000 1.056 73 K CA -0.986 55.193 56.287 -0.180 0.000 1.035 73 K CB -0.054 32.375 32.500 -0.118 0.000 0.921 73 K HN 0.475 nan 8.250 nan 0.000 0.472 74 P HA 0.089 nan 4.420 nan 0.000 0.276 74 P C -0.401 176.694 177.300 -0.342 0.000 1.252 74 P CA -0.269 62.456 63.100 -0.625 0.000 0.802 74 P CB 1.404 32.319 31.700 -1.309 0.000 1.035 75 A N 1.498 124.164 122.820 -0.257 0.000 1.911 75 A HA 0.298 4.618 4.320 -0.000 0.000 0.212 75 A C 1.440 178.945 177.584 -0.131 0.000 1.189 75 A CA 1.538 53.484 52.037 -0.153 0.000 0.639 75 A CB -1.099 17.839 19.000 -0.103 0.000 0.839 75 A HN 0.639 nan 8.150 nan 0.000 0.449 76 G N -1.147 107.570 108.800 -0.138 0.000 2.849 76 G HA2 0.480 4.439 3.960 -0.000 0.000 0.174 76 G HA3 0.480 4.439 3.960 -0.000 0.000 0.174 76 G C 0.087 174.955 174.900 -0.053 0.000 1.370 76 G CA 0.549 45.612 45.100 -0.062 0.000 1.040 76 G HN 0.732 nan 8.290 nan 0.000 0.582 77 T N -3.090 111.513 114.554 0.081 0.000 2.907 77 T HA 0.632 4.982 4.350 -0.000 0.000 0.290 77 T C -1.355 173.602 174.700 0.429 0.000 1.066 77 T CA -0.680 61.558 62.100 0.231 0.000 1.012 77 T CB 2.049 71.019 68.868 0.171 0.000 1.184 77 T HN 0.584 nan 8.240 nan 0.000 0.522 78 F N 1.273 121.456 119.950 0.388 0.000 2.458 78 F HA 0.621 5.149 4.527 0.000 0.000 0.336 78 F C -1.385 174.581 175.800 0.276 0.000 1.114 78 F CA -1.118 57.000 58.000 0.196 0.000 0.987 78 F CB 1.316 40.259 39.000 -0.095 0.000 1.130 78 F HN 0.532 nan 8.300 nan 0.000 0.458 79 D N 5.565 125.668 120.400 -0.495 0.000 2.362 79 D HA 0.370 5.010 4.640 -0.000 0.000 0.247 79 D C -0.947 175.008 176.300 -0.574 0.000 1.050 79 D CA -0.248 53.552 54.000 -0.332 0.000 0.839 79 D CB 2.538 43.342 40.800 0.007 0.000 1.283 79 D HN 0.477 nan 8.370 nan 0.000 0.477 80 V N 1.183 120.920 119.914 -0.295 0.000 2.417 80 V HA 0.670 4.789 4.120 -0.000 0.000 0.291 80 V C -1.070 175.034 176.094 0.017 0.000 1.024 80 V CA -0.218 62.023 62.300 -0.100 0.000 0.861 80 V CB 1.380 33.219 31.823 0.025 0.000 0.985 80 V HN 0.313 nan 8.190 nan 0.000 0.436 81 V N 5.952 125.896 119.914 0.049 0.000 2.760 81 V HA 0.512 4.632 4.120 -0.000 0.000 0.309 81 V C -0.367 175.735 176.094 0.013 0.000 1.077 81 V CA -0.648 61.654 62.300 0.004 0.000 0.910 81 V CB 2.065 33.877 31.823 -0.018 0.000 1.008 81 V HN 0.769 nan 8.190 nan 0.000 0.424 82 V N 5.307 125.179 119.914 -0.070 0.000 2.394 82 V HA 0.533 4.653 4.120 -0.000 0.000 0.282 82 V C -0.126 175.818 176.094 -0.249 0.000 1.031 82 V CA -0.316 61.927 62.300 -0.095 0.000 0.881 82 V CB 1.468 33.192 31.823 -0.165 0.000 0.982 82 V HN 1.029 nan 8.190 nan 0.000 0.451 83 Q N 5.392 125.079 119.800 -0.188 0.000 2.397 83 Q HA 0.819 5.159 4.340 -0.000 0.000 0.275 83 Q C -1.631 174.261 176.000 -0.179 0.000 1.090 83 Q CA -0.889 54.632 55.803 -0.471 0.000 0.809 83 Q CB 2.972 31.404 28.738 -0.511 0.000 1.362 83 Q HN 0.737 nan 8.270 nan 0.000 0.431 84 Y N -2.931 117.210 120.300 -0.265 0.000 2.741 84 Y HA 0.458 5.008 4.550 -0.000 0.000 0.339 84 Y C -1.266 174.651 175.900 0.029 0.000 1.226 84 Y CA -1.300 56.820 58.100 0.033 0.000 1.072 84 Y CB 0.935 39.495 38.460 0.166 0.000 1.331 84 Y HN 0.637 nan 8.280 nan 0.000 0.453 85 H N 2.026 121.386 119.070 0.485 0.000 2.481 85 H HA 0.489 5.045 4.556 -0.001 0.000 0.339 85 H C -0.259 175.297 175.328 0.379 0.000 1.131 85 H CA -0.570 55.701 56.048 0.371 0.000 1.301 85 H CB 1.812 31.721 29.762 0.246 0.000 1.476 85 H HN 0.535 nan 8.280 nan 0.000 0.529 86 L N 1.635 123.074 121.223 0.360 0.000 2.464 86 L HA 0.104 4.444 4.340 -0.000 0.000 0.264 86 L C 0.888 177.880 176.870 0.203 0.000 1.199 86 L CA -0.276 54.715 54.840 0.252 0.000 0.818 86 L CB 0.368 42.523 42.059 0.160 0.000 1.102 86 L HN 0.406 nan 8.230 nan 0.000 0.473 87 K N 1.693 122.171 120.400 0.130 0.000 2.535 87 K HA 0.134 4.454 4.320 -0.000 0.000 0.242 87 K C -1.004 175.634 176.600 0.064 0.000 1.210 87 K CA -0.334 56.010 56.287 0.095 0.000 1.178 87 K CB -0.261 32.283 32.500 0.075 0.000 1.778 87 K HN 0.573 nan 8.250 nan 0.000 0.372 88 D N -0.290 120.151 120.400 0.069 0.000 2.585 88 D HA 0.290 4.930 4.640 -0.000 0.000 0.254 88 D C 0.844 177.168 176.300 0.039 0.000 1.067 88 D CA -0.638 53.391 54.000 0.048 0.000 1.090 88 D CB 0.555 41.384 40.800 0.048 0.000 1.408 88 D HN 0.003 nan 8.370 nan 0.000 0.554 89 A N 0.055 122.892 122.820 0.028 0.000 1.948 89 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 89 A C 1.482 179.077 177.584 0.019 0.000 1.177 89 A CA 1.792 53.840 52.037 0.018 0.000 0.636 89 A CB -1.206 17.802 19.000 0.013 0.000 0.815 89 A HN 0.690 nan 8.150 nan 0.000 0.449 90 N N -0.306 118.412 118.700 0.030 0.000 2.398 90 N HA -0.001 4.739 4.740 -0.000 0.000 0.188 90 N C -0.441 175.103 175.510 0.057 0.000 1.122 90 N CA 0.131 53.201 53.050 0.033 0.000 0.866 90 N CB 0.029 38.538 38.487 0.035 0.000 0.970 90 N HN 0.309 nan 8.380 nan 0.000 0.462 91 N N 1.789 120.532 118.700 0.072 0.000 2.686 91 N HA -0.136 4.604 4.740 -0.000 0.000 0.261 91 N C -0.949 174.717 175.510 0.259 0.000 1.001 91 N CA 0.914 54.045 53.050 0.134 0.000 0.764 91 N CB -1.226 37.278 38.487 0.029 0.000 0.898 91 N HN 0.224 nan 8.380 nan 0.000 0.544 92 T N 1.083 115.743 114.554 0.177 0.000 2.923 92 T HA -0.112 4.238 4.350 -0.000 0.000 0.304 92 T C 0.352 175.157 174.700 0.175 0.000 1.044 92 T CA 0.316 62.502 62.100 0.144 0.000 1.141 92 T CB 0.466 69.381 68.868 0.079 0.000 1.023 92 T HN 0.132 nan 8.240 nan 0.000 0.533 93 Y N 4.219 124.456 120.300 -0.104 0.000 2.326 93 Y HA 0.483 5.033 4.550 -0.001 0.000 0.337 93 Y C -0.054 175.653 175.900 -0.322 0.000 1.023 93 Y CA -1.626 56.279 58.100 -0.326 0.000 1.143 93 Y CB 0.615 38.856 38.460 -0.364 0.000 1.183 93 Y HN 0.499 nan 8.280 nan 0.000 0.485 94 V N 3.895 123.376 119.914 -0.722 0.000 2.769 94 V HA 0.704 4.824 4.120 -0.000 0.000 0.312 94 V C -1.206 174.181 176.094 -1.179 0.000 1.061 94 V CA -0.794 61.020 62.300 -0.810 0.000 0.931 94 V CB 2.021 33.453 31.823 -0.650 0.000 1.010 94 V HN 0.754 nan 8.190 nan 0.000 0.433 95 Q N 2.721 121.948 119.800 -0.956 0.000 2.285 95 Q HA 0.516 4.856 4.340 -0.000 0.000 0.269 95 Q C -1.609 173.943 176.000 -0.747 0.000 1.030 95 Q CA -0.625 54.670 55.803 -0.845 0.000 0.788 95 Q CB 2.404 30.803 28.738 -0.564 0.000 1.266 95 Q HN 0.897 nan 8.270 nan 0.000 0.438 96 H N 3.088 121.921 119.070 -0.395 0.000 2.581 96 H HA 0.445 5.001 4.556 -0.000 0.000 0.308 96 H C -0.552 174.661 175.328 -0.190 0.000 1.040 96 H CA -0.257 55.617 56.048 -0.289 0.000 1.231 96 H CB 0.565 30.052 29.762 -0.459 0.000 1.396 96 H HN 0.490 nan 8.280 nan 0.000 0.467 97 I N 4.535 125.084 120.570 -0.034 0.000 2.406 97 I HA 0.214 4.383 4.170 -0.000 0.000 0.290 97 I C -0.160 175.935 176.117 -0.036 0.000 0.999 97 I CA -0.558 60.716 61.300 -0.044 0.000 1.124 97 I CB 1.983 39.945 38.000 -0.064 0.000 1.289 97 I HN 0.233 nan 8.210 nan 0.000 0.441 98 L N 6.521 127.723 121.223 -0.035 0.000 2.295 98 L HA 0.468 4.808 4.340 -0.000 0.000 0.285 98 L C -0.281 176.517 176.870 -0.120 0.000 1.035 98 L CA -0.544 54.230 54.840 -0.110 0.000 0.806 98 L CB 0.792 42.809 42.059 -0.071 0.000 1.214 98 L HN 0.567 nan 8.230 nan 0.000 0.426 99 N N 3.466 122.035 118.700 -0.219 0.000 2.372 99 N HA 0.522 5.261 4.740 -0.000 0.000 0.291 99 N C -1.232 174.140 175.510 -0.230 0.000 1.024 99 N CA -0.300 52.686 53.050 -0.106 0.000 0.873 99 N CB 2.072 40.529 38.487 -0.050 0.000 1.206 99 N HN 0.272 nan 8.380 nan 0.000 0.486 100 F N 1.220 121.230 119.950 0.101 0.000 2.520 100 F HA 0.321 4.848 4.527 -0.000 0.000 0.322 100 F C 1.061 177.042 175.800 0.301 0.000 1.103 100 F CA -0.849 57.269 58.000 0.197 0.000 0.926 100 F CB 1.499 40.673 39.000 0.290 0.000 1.154 100 F HN 0.437 nan 8.300 nan 0.000 0.453 101 N N -0.271 118.659 118.700 0.383 0.000 2.116 101 N HA 0.094 4.834 4.740 -0.000 0.000 0.230 101 N C -0.593 175.047 175.510 0.218 0.000 1.326 101 N CA -0.227 52.981 53.050 0.265 0.000 0.867 101 N CB -0.047 38.471 38.487 0.053 0.000 1.174 101 N HN 0.427 nan 8.380 nan 0.000 0.506 102 E N 0.167 120.541 120.200 0.290 0.000 2.373 102 E HA 0.251 4.601 4.350 -0.000 0.000 0.263 102 E C 0.882 177.582 176.600 0.167 0.000 1.073 102 E CA 0.117 56.632 56.400 0.190 0.000 0.894 102 E CB 0.990 30.808 29.700 0.196 0.000 1.008 102 E HN 0.344 nan 8.360 nan 0.000 0.420 103 T N -2.599 112.002 114.554 0.079 0.000 3.054 103 T HA 0.175 4.525 4.350 -0.000 0.000 0.255 103 T C -0.095 174.593 174.700 -0.019 0.000 1.035 103 T CA -0.398 61.711 62.100 0.015 0.000 0.941 103 T CB 0.145 69.010 68.868 -0.005 0.000 1.026 103 T HN 0.146 nan 8.240 nan 0.000 0.533 104 D N 0.433 120.857 120.400 0.040 0.000 2.269 104 D HA 0.277 4.917 4.640 -0.000 0.000 0.244 104 D C -0.782 175.609 176.300 0.151 0.000 0.992 104 D CA -0.819 53.231 54.000 0.083 0.000 0.894 104 D CB 0.946 41.841 40.800 0.158 0.000 1.248 104 D HN 0.340 nan 8.370 nan 0.000 0.468 105 W N 1.167 122.613 121.300 0.243 0.000 2.613 105 W HA 0.043 4.703 4.660 -0.000 0.000 0.342 105 W C 0.371 177.182 176.519 0.487 0.000 1.416 105 W CA 0.432 57.980 57.345 0.339 0.000 1.335 105 W CB 0.109 29.747 29.460 0.298 0.000 1.396 105 W HN -0.076 nan 8.180 nan 0.000 0.572 106 T N 4.589 119.579 114.554 0.726 0.000 2.841 106 T HA 0.164 4.514 4.350 -0.000 0.000 0.285 106 T C -1.337 173.517 174.700 0.255 0.000 0.991 106 T CA -0.564 61.811 62.100 0.459 0.000 0.966 106 T CB 0.755 69.855 68.868 0.387 0.000 0.962 106 T HN 0.119 nan 8.240 nan 0.000 0.438 107 Y N 3.386 123.393 120.300 -0.487 0.000 2.313 107 Y HA 0.553 5.102 4.550 -0.000 0.000 0.332 107 Y C 0.087 175.840 175.900 -0.245 0.000 1.071 107 Y CA -0.395 57.232 58.100 -0.789 0.000 1.169 107 Y CB 0.617 38.163 38.460 -1.524 0.000 1.192 107 Y HN 0.454 nan 8.280 nan 0.000 0.487 108 K N 4.841 124.837 120.400 -0.673 0.000 2.435 108 K HA 0.447 4.767 4.320 -0.000 0.000 0.251 108 K C -1.601 174.620 176.600 -0.630 0.000 0.954 108 K CA -1.160 54.811 56.287 -0.526 0.000 0.820 108 K CB 2.835 34.985 32.500 -0.584 0.000 1.292 108 K HN 0.654 nan 8.250 nan 0.000 0.436 109 Q N 1.957 121.564 119.800 -0.322 0.000 2.353 109 Q HA 0.439 4.779 4.340 -0.000 0.000 0.275 109 Q C -1.918 174.057 176.000 -0.040 0.000 1.029 109 Q CA -0.866 54.845 55.803 -0.152 0.000 0.848 109 Q CB 1.582 30.309 28.738 -0.019 0.000 1.390 109 Q HN 0.516 nan 8.270 nan 0.000 0.401 110 L N 0.674 121.920 121.223 0.038 0.000 2.303 110 L HA 0.868 5.208 4.340 -0.000 0.000 0.256 110 L C -1.541 175.404 176.870 0.125 0.000 1.034 110 L CA -1.088 53.795 54.840 0.073 0.000 0.832 110 L CB 1.095 43.206 42.059 0.088 0.000 1.403 110 L HN 0.618 nan 8.230 nan 0.000 0.419 111 L N 0.017 121.308 121.223 0.112 0.000 2.370 111 L HA 0.991 5.331 4.340 -0.000 0.000 0.266 111 L C -0.969 175.987 176.870 0.142 0.000 1.002 111 L CA -0.455 54.434 54.840 0.082 0.000 0.818 111 L CB 1.960 44.020 42.059 0.001 0.000 1.325 111 L HN 0.823 nan 8.230 nan 0.000 0.418 112 F N -1.548 118.356 119.950 -0.077 0.000 2.668 112 F HA 0.872 5.399 4.527 -0.000 0.000 0.309 112 F C -0.956 174.814 175.800 -0.049 0.000 1.117 112 F CA -0.694 57.188 58.000 -0.197 0.000 0.951 112 F CB 1.682 40.249 39.000 -0.722 0.000 1.323 112 F HN 0.501 nan 8.300 nan 0.000 0.451 113 T N 1.198 115.812 114.554 0.100 0.000 2.792 113 T HA 0.483 4.833 4.350 -0.000 0.000 0.280 113 T C -0.199 174.669 174.700 0.280 0.000 0.990 113 T CA -0.624 61.527 62.100 0.085 0.000 0.960 113 T CB 1.303 70.189 68.868 0.029 0.000 0.939 113 T HN 0.904 nan 8.240 nan 0.000 0.439 114 T N 2.755 117.486 114.554 0.295 0.000 2.898 114 T HA 0.403 4.753 4.350 -0.000 0.000 0.301 114 T C -2.267 172.446 174.700 0.020 0.000 1.049 114 T CA -1.408 60.847 62.100 0.258 0.000 1.095 114 T CB 0.324 69.377 68.868 0.308 0.000 0.976 114 T HN 0.265 nan 8.240 nan 0.000 0.539 115 P HA 0.203 nan 4.420 nan 0.000 0.279 115 P C 0.354 177.492 177.300 -0.271 0.000 1.282 115 P CA -0.304 62.710 63.100 -0.144 0.000 0.788 115 P CB 0.598 32.234 31.700 -0.107 0.000 1.139 116 D N -1.418 118.881 120.400 -0.169 0.000 2.264 116 D HA -0.037 4.603 4.640 -0.000 0.000 0.208 116 D C 0.435 176.617 176.300 -0.196 0.000 0.966 116 D CA 0.936 54.849 54.000 -0.146 0.000 0.864 116 D CB -0.441 40.317 40.800 -0.070 0.000 0.933 116 D HN 0.152 nan 8.370 nan 0.000 0.499 117 V N -1.162 118.587 119.914 -0.275 0.000 3.048 117 V HA 0.425 4.545 4.120 -0.000 0.000 0.303 117 V C -1.064 174.826 176.094 -0.341 0.000 1.214 117 V CA -1.192 60.973 62.300 -0.225 0.000 0.984 117 V CB 1.766 33.555 31.823 -0.057 0.000 1.054 117 V HN -0.162 nan 8.190 nan 0.000 0.430 118 F N 1.047 121.009 119.950 0.020 0.000 2.422 118 F HA 0.695 5.222 4.527 -0.000 0.000 0.333 118 F C 1.383 177.232 175.800 0.082 0.000 1.095 118 F CA -0.043 57.977 58.000 0.033 0.000 1.038 118 F CB 1.976 40.965 39.000 -0.020 0.000 1.156 118 F HN 0.663 nan 8.300 nan 0.000 0.483 119 G N 0.346 109.347 108.800 0.335 0.000 2.744 119 G HA2 0.265 4.225 3.960 -0.000 0.000 0.211 119 G HA3 0.265 4.225 3.960 -0.000 0.000 0.211 119 G C -0.122 174.904 174.900 0.210 0.000 1.146 119 G CA 0.611 45.853 45.100 0.235 0.000 0.787 119 G HN 0.634 nan 8.290 nan 0.000 0.534 120 S N -1.578 114.300 115.700 0.297 0.000 2.565 120 S HA 0.451 4.921 4.470 -0.000 0.000 0.269 120 S C -0.800 173.902 174.600 0.170 0.000 1.153 120 S CA -0.604 57.729 58.200 0.222 0.000 0.835 120 S CB 1.242 64.629 63.200 0.311 0.000 1.122 120 S HN -0.051 nan 8.310 nan 0.000 0.462 121 T N 3.898 118.494 114.554 0.069 0.000 2.829 121 T HA 0.327 4.677 4.350 -0.000 0.000 0.293 121 T C -2.424 172.274 174.700 -0.003 0.000 0.970 121 T CA -0.004 62.068 62.100 -0.045 0.000 1.168 121 T CB -0.219 68.629 68.868 -0.033 0.000 0.911 121 T HN 0.460 nan 8.240 nan 0.000 0.535 122 P HA 0.066 nan 4.420 nan 0.000 0.266 122 P C -0.437 176.892 177.300 0.048 0.000 1.193 122 P CA -0.046 63.066 63.100 0.020 0.000 0.770 122 P CB 0.445 32.058 31.700 -0.146 0.000 0.836 123 Q N 1.867 121.735 119.800 0.115 0.000 2.347 123 Q HA 0.515 4.855 4.340 -0.000 0.000 0.271 123 Q C -1.819 174.264 176.000 0.140 0.000 1.064 123 Q CA -0.984 54.898 55.803 0.132 0.000 0.800 123 Q CB 1.324 30.173 28.738 0.185 0.000 1.304 123 Q HN 0.219 nan 8.270 nan 0.000 0.438 124 L N 3.238 124.557 121.223 0.160 0.000 2.257 124 L HA 0.756 5.095 4.340 -0.000 0.000 0.290 124 L C -1.379 175.673 176.870 0.303 0.000 1.044 124 L CA -0.113 54.846 54.840 0.197 0.000 0.810 124 L CB 0.788 42.959 42.059 0.187 0.000 1.193 124 L HN 0.679 nan 8.230 nan 0.000 0.425 125 A N 6.465 129.464 122.820 0.297 0.000 2.304 125 A HA 0.707 5.027 4.320 -0.000 0.000 0.323 125 A C -0.887 176.887 177.584 0.316 0.000 1.195 125 A CA -0.589 51.690 52.037 0.403 0.000 0.826 125 A CB 0.588 19.857 19.000 0.449 0.000 1.184 125 A HN 0.740 nan 8.150 nan 0.000 0.496 126 L N 3.245 124.661 121.223 0.321 0.000 2.264 126 L HA 0.333 4.673 4.340 -0.000 0.000 0.287 126 L C -0.701 176.447 176.870 0.463 0.000 1.039 126 L CA -0.148 54.881 54.840 0.315 0.000 0.829 126 L CB 0.678 42.912 42.059 0.291 0.000 1.211 126 L HN 0.804 nan 8.230 nan 0.000 0.427 127 W N 5.708 127.081 121.300 0.122 0.000 2.393 127 W HA 0.271 4.931 4.660 -0.000 0.000 0.315 127 W C -0.740 175.939 176.519 0.267 0.000 1.009 127 W CA -0.868 56.603 57.345 0.211 0.000 1.313 127 W CB 1.558 31.126 29.460 0.180 0.000 1.269 127 W HN 0.480 nan 8.180 nan 0.000 0.420 128 K N 4.072 124.272 120.400 -0.333 0.000 2.180 128 K HA 0.215 4.535 4.320 -0.000 0.000 0.250 128 K C 1.174 177.345 176.600 -0.715 0.000 1.135 128 K CA 0.059 56.196 56.287 -0.249 0.000 1.037 128 K CB 0.325 32.737 32.500 -0.146 0.000 1.624 128 K HN 0.758 nan 8.250 nan 0.000 0.382 129 G N 2.460 110.882 108.800 -0.630 0.000 2.443 129 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 129 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 129 G C 0.447 175.296 174.900 -0.084 0.000 1.131 129 G CA 0.087 45.008 45.100 -0.299 0.000 0.775 129 G HN 0.700 nan 8.290 nan 0.000 0.547 130 D N 0.294 120.683 120.400 -0.019 0.000 2.571 130 D HA 0.118 4.758 4.640 -0.000 0.000 0.231 130 D C 1.564 177.842 176.300 -0.036 0.000 1.133 130 D CA 1.136 55.130 54.000 -0.010 0.000 0.862 130 D CB 0.805 41.613 40.800 0.014 0.000 1.179 130 D HN 0.125 nan 8.370 nan 0.000 0.474 131 T N -0.527 114.005 114.554 -0.037 0.000 3.084 131 T HA 0.198 4.548 4.350 -0.000 0.000 0.270 131 T C 0.774 175.452 174.700 -0.037 0.000 1.008 131 T CA -0.009 62.074 62.100 -0.029 0.000 0.900 131 T CB -0.298 68.565 68.868 -0.008 0.000 1.084 131 T HN 0.317 nan 8.240 nan 0.000 0.538 132 S N 1.312 116.977 115.700 -0.059 0.000 2.661 132 S HA 0.388 4.858 4.470 -0.000 0.000 0.265 132 S C 0.834 175.403 174.600 -0.053 0.000 1.225 132 S CA -0.869 57.292 58.200 -0.065 0.000 0.986 132 S CB 0.985 64.124 63.200 -0.101 0.000 1.008 132 S HN 0.263 nan 8.310 nan 0.000 0.565 133 K N 0.362 120.731 120.400 -0.052 0.000 2.525 133 K HA 0.221 4.541 4.320 -0.000 0.000 0.192 133 K C 0.573 177.148 176.600 -0.042 0.000 1.029 133 K CA 0.304 56.566 56.287 -0.041 0.000 1.029 133 K CB -0.371 32.107 32.500 -0.037 0.000 0.814 133 K HN 0.670 nan 8.250 nan 0.000 0.503 134 A N 1.863 124.657 122.820 -0.044 0.000 2.524 134 A HA 0.061 4.381 4.320 -0.000 0.000 0.250 134 A C -0.469 177.131 177.584 0.027 0.000 1.078 134 A CA -0.188 51.842 52.037 -0.011 0.000 0.761 134 A CB -0.151 18.830 19.000 -0.032 0.000 1.012 134 A HN 0.328 nan 8.150 nan 0.000 0.500 135 N N 0.957 119.599 118.700 -0.096 0.000 2.530 135 N HA 0.410 5.150 4.740 -0.000 0.000 0.277 135 N C -0.549 174.663 175.510 -0.497 0.000 1.168 135 N CA -0.461 52.449 53.050 -0.233 0.000 0.979 135 N CB 1.061 39.418 38.487 -0.217 0.000 1.141 135 N HN 0.595 nan 8.380 nan 0.000 0.459 136 L N 3.264 124.123 121.223 -0.607 0.000 2.313 136 L HA 0.452 4.792 4.340 -0.000 0.000 0.283 136 L C -1.504 174.919 176.870 -0.746 0.000 1.013 136 L CA -0.545 53.685 54.840 -1.017 0.000 0.816 136 L CB 0.388 41.731 42.059 -1.194 0.000 1.236 136 L HN 0.567 nan 8.230 nan 0.000 0.419 137 Y N 4.141 123.993 120.300 -0.746 0.000 2.342 137 Y HA 0.618 5.168 4.550 -0.000 0.000 0.334 137 Y C 0.204 175.766 175.900 -0.563 0.000 1.067 137 Y CA -1.161 56.602 58.100 -0.562 0.000 1.128 137 Y CB 1.763 39.935 38.460 -0.480 0.000 1.200 137 Y HN 0.343 nan 8.280 nan 0.000 0.464 138 V N 3.458 123.249 119.914 -0.205 0.000 2.888 138 V HA 0.723 4.842 4.120 -0.000 0.000 0.309 138 V C -1.713 174.448 176.094 0.112 0.000 1.114 138 V CA -0.281 61.966 62.300 -0.088 0.000 0.940 138 V CB 2.267 33.882 31.823 -0.348 0.000 1.021 138 V HN 0.856 nan 8.190 nan 0.000 0.426 139 D N 2.682 123.280 120.400 0.330 0.000 2.623 139 D HA 0.363 5.002 4.640 -0.000 0.000 0.241 139 D C -1.161 175.348 176.300 0.349 0.000 1.241 139 D CA 0.185 54.392 54.000 0.344 0.000 0.788 139 D CB 2.103 42.982 40.800 0.133 0.000 1.413 139 D HN 0.719 nan 8.370 nan 0.000 0.429 140 D N 0.635 121.174 120.400 0.231 0.000 2.812 140 D HA -0.109 4.531 4.640 -0.000 0.000 0.237 140 D C -0.375 175.980 176.300 0.092 0.000 1.162 140 D CA 0.523 54.596 54.000 0.123 0.000 0.740 140 D CB -0.918 40.079 40.800 0.329 0.000 1.000 140 D HN 0.083 nan 8.370 nan 0.000 0.416 141 V N 1.032 120.965 119.914 0.032 0.000 2.583 141 V HA 0.273 4.393 4.120 -0.000 0.000 0.287 141 V C 0.319 176.381 176.094 -0.054 0.000 1.051 141 V CA 0.027 62.407 62.300 0.134 0.000 1.010 141 V CB 0.732 32.714 31.823 0.266 0.000 0.988 141 V HN 0.120 nan 8.190 nan 0.000 0.478 142 Y N 4.468 124.933 120.300 0.276 0.000 2.425 142 Y HA 0.708 5.257 4.550 -0.000 0.000 0.344 142 Y C -0.399 175.631 175.900 0.217 0.000 0.969 142 Y CA -0.985 57.257 58.100 0.237 0.000 1.052 142 Y CB 1.970 40.590 38.460 0.267 0.000 1.215 142 Y HN 0.452 nan 8.280 nan 0.000 0.451 143 L N 5.296 126.720 121.223 0.335 0.000 2.504 143 L HA 0.750 5.089 4.340 -0.000 0.000 0.265 143 L C -1.697 175.334 176.870 0.268 0.000 0.975 143 L CA -0.893 54.115 54.840 0.279 0.000 0.864 143 L CB 1.344 43.521 42.059 0.196 0.000 1.212 143 L HN 0.440 nan 8.230 nan 0.000 0.416 144 V N 3.512 123.600 119.914 0.289 0.000 2.709 144 V HA 0.598 4.718 4.120 -0.000 0.000 0.308 144 V C -0.496 175.737 176.094 0.230 0.000 1.062 144 V CA -0.543 61.907 62.300 0.251 0.000 0.901 144 V CB 2.036 33.969 31.823 0.183 0.000 1.003 144 V HN 0.891 nan 8.190 nan 0.000 0.425 145 E N 3.745 124.042 120.200 0.162 0.000 2.324 145 E HA 0.475 4.825 4.350 -0.000 0.000 0.271 145 E C -0.204 176.304 176.600 -0.154 0.000 1.028 145 E CA -0.226 56.057 56.400 -0.196 0.000 0.890 145 E CB 1.352 30.931 29.700 -0.200 0.000 1.004 145 E HN 0.945 nan 8.360 nan 0.000 0.431 146 V N 0.000 119.781 119.914 -0.222 0.000 2.409 146 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 146 V CA 0.000 62.217 62.300 -0.138 0.000 1.235 146 V CB 0.000 31.759 31.823 -0.106 0.000 1.184 146 V HN 0.000 nan 8.190 nan 0.000 0.556