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 1too_1_A DATA FIRST_RESID 1 DATA SEQUENCE APVRSLNCTL RDSQQKSLVM SGPYELKALH LQGQDMEQQV VFSMSFVQGE DATA SEQUENCE ESNDKIPVAL GLKEKNLYLS CVLKDDKPTL QLESVDPKNY PKKKMEKRFV DATA SEQUENCE FNKIEINNKL EFESAQFPNW YISTSQAENM PVFLGGTKGG QDITDWTMQF DATA SEQUENCE VSS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.023 19.000 0.038 0.000 0.831 2 P HA -0.093 nan 4.420 nan 0.000 0.213 2 P C 0.671 177.990 177.300 0.032 0.000 1.176 2 P CA 1.527 64.637 63.100 0.016 0.000 0.919 2 P CB 0.219 31.920 31.700 0.002 0.000 0.791 3 V N -0.181 119.759 119.914 0.044 0.000 2.483 3 V HA 0.308 4.421 4.120 -0.011 0.000 0.295 3 V C -0.103 176.054 176.094 0.105 0.000 1.035 3 V CA -0.942 61.403 62.300 0.075 0.000 0.896 3 V CB 1.285 33.150 31.823 0.070 0.000 0.986 3 V HN -0.039 nan 8.190 nan 0.000 0.447 4 R N 4.040 124.628 120.500 0.148 0.000 2.349 4 R HA 0.673 5.006 4.340 -0.011 0.000 0.299 4 R C -0.643 175.831 176.300 0.291 0.000 1.027 4 R CA -0.291 55.912 56.100 0.172 0.000 0.958 4 R CB 1.675 32.047 30.300 0.121 0.000 1.047 4 R HN 0.816 nan 8.270 nan 0.000 0.468 5 S N 2.126 117.972 115.700 0.244 0.000 2.627 5 S HA 0.644 5.108 4.470 -0.011 0.000 0.283 5 S C -1.451 173.301 174.600 0.253 0.000 1.127 5 S CA -0.917 57.442 58.200 0.265 0.000 0.863 5 S CB 1.776 65.073 63.200 0.161 0.000 1.121 5 S HN 0.453 nan 8.310 nan 0.000 0.479 6 L N -0.328 121.050 121.223 0.258 0.000 2.445 6 L HA 0.742 5.075 4.340 -0.011 0.000 0.262 6 L C -1.101 175.856 176.870 0.145 0.000 0.974 6 L CA -0.794 54.185 54.840 0.231 0.000 0.822 6 L CB 1.059 43.324 42.059 0.344 0.000 1.339 6 L HN 0.354 nan 8.230 nan 0.000 0.409 7 N N 1.453 120.227 118.700 0.123 0.000 2.518 7 N HA 0.753 5.487 4.740 -0.011 0.000 0.283 7 N C -0.525 175.016 175.510 0.051 0.000 1.119 7 N CA -0.081 53.014 53.050 0.074 0.000 0.983 7 N CB 1.648 40.170 38.487 0.059 0.000 1.139 7 N HN 1.074 nan 8.380 nan 0.000 0.465 8 C N -1.455 117.860 119.300 0.024 0.000 3.306 8 C HA 0.768 5.221 4.460 -0.011 0.000 0.335 8 C C -0.126 174.898 174.990 0.057 0.000 1.382 8 C CA -1.022 57.981 59.018 -0.024 0.000 1.254 8 C CB 1.127 28.763 27.740 -0.174 0.000 1.555 8 C HN 0.761 nan 8.230 nan 0.000 0.463 9 T N -0.295 114.286 114.554 0.044 0.000 2.924 9 T HA 0.815 5.158 4.350 -0.011 0.000 0.291 9 T C -0.896 173.863 174.700 0.099 0.000 1.045 9 T CA -0.694 61.473 62.100 0.112 0.000 1.015 9 T CB 1.402 70.311 68.868 0.068 0.000 1.103 9 T HN 0.888 nan 8.240 nan 0.000 0.496 10 L N 0.785 122.102 121.223 0.157 0.000 2.370 10 L HA 0.718 5.051 4.340 -0.011 0.000 0.266 10 L C 0.053 177.096 176.870 0.287 0.000 1.002 10 L CA -1.025 53.906 54.840 0.151 0.000 0.818 10 L CB 2.377 44.382 42.059 -0.090 0.000 1.325 10 L HN 0.604 nan 8.230 nan 0.000 0.418 11 R N 0.865 121.584 120.500 0.364 0.000 2.621 11 R HA 0.298 4.631 4.340 -0.011 0.000 0.284 11 R C -1.416 175.020 176.300 0.227 0.000 0.998 11 R CA -0.786 55.475 56.100 0.268 0.000 0.895 11 R CB 2.428 32.804 30.300 0.127 0.000 1.195 11 R HN 0.765 nan 8.270 nan 0.000 0.450 12 D N 0.653 120.975 120.400 -0.129 0.000 2.398 12 D HA -0.041 4.592 4.640 -0.011 0.000 0.247 12 D C 0.899 177.010 176.300 -0.314 0.000 1.227 12 D CA -0.275 53.349 54.000 -0.626 0.000 0.980 12 D CB 0.637 40.835 40.800 -1.003 0.000 1.106 12 D HN 0.413 nan 8.370 nan 0.000 0.493 13 S N -1.242 114.249 115.700 -0.349 0.000 2.500 13 S HA -0.182 4.282 4.470 -0.011 0.000 0.239 13 S C 1.157 175.686 174.600 -0.117 0.000 0.989 13 S CA 0.565 58.657 58.200 -0.181 0.000 0.951 13 S CB -0.367 62.727 63.200 -0.177 0.000 0.759 13 S HN 0.471 nan 8.310 nan 0.000 0.523 14 Q N 0.364 120.081 119.800 -0.138 0.000 2.246 14 Q HA 0.233 4.566 4.340 -0.011 0.000 0.202 14 Q C -0.030 175.969 176.000 -0.002 0.000 0.883 14 Q CA 0.035 55.815 55.803 -0.038 0.000 0.952 14 Q CB 0.029 28.753 28.738 -0.023 0.000 1.078 14 Q HN 0.547 nan 8.270 nan 0.000 0.493 15 Q N -0.564 119.202 119.800 -0.056 0.000 2.503 15 Q HA -0.183 4.150 4.340 -0.011 0.000 0.267 15 Q C -0.627 175.303 176.000 -0.117 0.000 1.030 15 Q CA 0.931 56.721 55.803 -0.023 0.000 1.041 15 Q CB -1.706 27.073 28.738 0.069 0.000 1.406 15 Q HN 0.398 nan 8.270 nan 0.000 0.524 16 K N 0.526 120.769 120.400 -0.262 0.000 2.205 16 K HA 0.494 4.807 4.320 -0.011 0.000 0.279 16 K C 0.300 176.843 176.600 -0.094 0.000 1.027 16 K CA -0.179 55.906 56.287 -0.338 0.000 0.932 16 K CB 1.114 33.365 32.500 -0.415 0.000 1.032 16 K HN -0.038 nan 8.250 nan 0.000 0.466 17 S N 1.832 117.506 115.700 -0.042 0.000 2.713 17 S HA 0.469 4.933 4.470 -0.011 0.000 0.283 17 S C -0.092 174.550 174.600 0.070 0.000 1.161 17 S CA -0.821 57.406 58.200 0.044 0.000 0.999 17 S CB 0.702 63.922 63.200 0.034 0.000 1.039 17 S HN 0.333 nan 8.310 nan 0.000 0.548 18 L N 2.066 123.351 121.223 0.103 0.000 2.317 18 L HA 0.768 5.102 4.340 -0.011 0.000 0.281 18 L C -0.490 176.394 176.870 0.022 0.000 1.024 18 L CA -0.830 54.069 54.840 0.099 0.000 0.810 18 L CB 1.415 43.578 42.059 0.174 0.000 1.240 18 L HN 0.470 nan 8.230 nan 0.000 0.427 19 V N -0.129 119.792 119.914 0.012 0.000 3.114 19 V HA 0.533 4.646 4.120 -0.011 0.000 0.308 19 V C -0.208 175.869 176.094 -0.028 0.000 1.168 19 V CA -1.075 61.210 62.300 -0.025 0.000 1.015 19 V CB 2.251 34.066 31.823 -0.013 0.000 1.050 19 V HN 0.613 nan 8.190 nan 0.000 0.433 20 M N 2.688 122.254 119.600 -0.057 0.000 2.238 20 M HA 0.293 4.766 4.480 -0.011 0.000 0.350 20 M C 1.090 177.372 176.300 -0.030 0.000 1.321 20 M CA 0.683 55.949 55.300 -0.057 0.000 1.097 20 M CB 0.797 33.344 32.600 -0.088 0.000 1.713 20 M HN 1.155 nan 8.290 nan 0.000 0.455 21 S N 3.192 118.885 115.700 -0.013 0.000 2.477 21 S HA 0.359 4.823 4.470 -0.011 0.000 0.162 21 S C 0.891 175.481 174.600 -0.017 0.000 0.909 21 S CA 0.505 58.706 58.200 0.001 0.000 1.147 21 S CB -0.111 63.106 63.200 0.028 0.000 0.740 21 S HN 0.820 nan 8.310 nan 0.000 0.478 22 G N 0.542 109.336 108.800 -0.010 0.000 2.574 22 G HA2 0.408 4.362 3.960 -0.011 0.000 0.248 22 G HA3 0.408 4.362 3.960 -0.011 0.000 0.248 22 G C -1.807 173.032 174.900 -0.101 0.000 1.422 22 G CA -0.164 44.917 45.100 -0.031 0.000 1.051 22 G HN 0.493 nan 8.290 nan 0.000 0.560 23 P HA 0.017 nan 4.420 nan 0.000 0.225 23 P C -0.337 176.570 177.300 -0.656 0.000 1.156 23 P CA 1.087 63.912 63.100 -0.458 0.000 0.787 23 P CB 0.190 31.536 31.700 -0.590 0.000 0.802 24 Y N -0.434 119.872 120.300 0.009 0.000 2.698 24 Y HA 0.483 5.032 4.550 -0.001 0.000 0.261 24 Y C 0.385 176.304 175.900 0.032 0.000 1.104 24 Y CA -0.743 57.370 58.100 0.020 0.000 1.145 24 Y CB 0.483 38.960 38.460 0.027 0.000 1.191 24 Y HN -0.043 nan 8.280 nan 0.000 0.564 25 E N 0.698 120.959 120.200 0.101 0.000 2.331 25 E HA 0.623 4.966 4.350 -0.011 0.000 0.275 25 E C -1.709 174.928 176.600 0.062 0.000 0.895 25 E CA -0.610 55.849 56.400 0.097 0.000 0.753 25 E CB 1.715 31.469 29.700 0.091 0.000 1.216 25 E HN 0.149 nan 8.360 nan 0.000 0.434 26 L N 3.106 124.381 121.223 0.085 0.000 2.334 26 L HA 0.608 4.941 4.340 -0.011 0.000 0.276 26 L C -0.299 176.629 176.870 0.098 0.000 1.014 26 L CA -0.792 54.094 54.840 0.076 0.000 0.815 26 L CB 1.709 43.827 42.059 0.099 0.000 1.268 26 L HN 0.410 nan 8.230 nan 0.000 0.428 27 K N 1.477 121.926 120.400 0.081 0.000 2.385 27 K HA 0.816 5.129 4.320 -0.011 0.000 0.248 27 K C -1.141 175.512 176.600 0.089 0.000 0.955 27 K CA -0.745 55.595 56.287 0.089 0.000 0.816 27 K CB 2.626 35.162 32.500 0.061 0.000 1.250 27 K HN 0.634 nan 8.250 nan 0.000 0.434 28 A N 2.256 125.131 122.820 0.091 0.000 2.342 28 A HA 0.791 5.104 4.320 -0.011 0.000 0.323 28 A C -1.250 176.340 177.584 0.009 0.000 1.125 28 A CA -0.635 51.438 52.037 0.061 0.000 0.785 28 A CB 0.267 19.309 19.000 0.071 0.000 1.221 28 A HN 0.534 nan 8.150 nan 0.000 0.463 29 L N -0.995 120.210 121.223 -0.030 0.000 2.622 29 L HA 0.554 4.888 4.340 -0.011 0.000 0.258 29 L C -0.814 176.000 176.870 -0.093 0.000 0.996 29 L CA -0.906 53.911 54.840 -0.039 0.000 0.858 29 L CB 0.659 42.734 42.059 0.027 0.000 1.449 29 L HN 0.581 nan 8.230 nan 0.000 0.411 30 H N 1.190 120.272 119.070 0.019 0.000 2.955 30 H HA 0.644 5.192 4.556 -0.013 0.000 0.290 30 H C -0.784 174.554 175.328 0.016 0.000 1.047 30 H CA 0.429 56.486 56.048 0.015 0.000 1.484 30 H CB 0.879 30.645 29.762 0.008 0.000 1.501 30 H HN 0.489 nan 8.280 nan 0.000 0.521 31 L N 3.023 124.303 121.223 0.095 0.000 2.354 31 L HA 0.477 4.811 4.340 -0.011 0.000 0.269 31 L C -0.850 176.057 176.870 0.062 0.000 1.005 31 L CA -0.470 54.409 54.840 0.065 0.000 0.819 31 L CB 1.912 43.993 42.059 0.037 0.000 1.311 31 L HN 0.721 nan 8.230 nan 0.000 0.423 32 Q N 1.553 121.382 119.800 0.047 0.000 2.527 32 Q HA 0.544 4.877 4.340 -0.011 0.000 0.280 32 Q C -0.305 175.711 176.000 0.028 0.000 0.977 32 Q CA 0.020 55.846 55.803 0.039 0.000 0.837 32 Q CB 1.925 30.688 28.738 0.041 0.000 1.454 32 Q HN 1.025 nan 8.270 nan 0.000 0.387 33 G N 1.953 110.767 108.800 0.024 0.000 2.525 33 G HA2 -0.340 3.613 3.960 -0.011 0.000 0.248 33 G HA3 -0.340 3.613 3.960 -0.011 0.000 0.248 33 G C 0.503 175.412 174.900 0.015 0.000 1.238 33 G CA 0.422 45.533 45.100 0.018 0.000 0.926 33 G HN 0.740 nan 8.290 nan 0.000 0.574 34 Q N 0.357 120.164 119.800 0.011 0.000 2.181 34 Q HA -0.110 4.224 4.340 -0.011 0.000 0.205 34 Q C 1.651 177.655 176.000 0.006 0.000 0.980 34 Q CA 2.505 58.312 55.803 0.007 0.000 0.862 34 Q CB -0.551 28.190 28.738 0.005 0.000 0.905 34 Q HN 0.739 nan 8.270 nan 0.000 0.429 35 D N 0.524 120.929 120.400 0.009 0.000 2.309 35 D HA -0.110 4.523 4.640 -0.011 0.000 0.212 35 D C 1.735 178.039 176.300 0.007 0.000 0.968 35 D CA 0.882 54.887 54.000 0.008 0.000 0.882 35 D CB -0.099 40.709 40.800 0.013 0.000 0.918 35 D HN 0.238 nan 8.370 nan 0.000 0.503 36 M N 0.890 120.496 119.600 0.011 0.000 2.195 36 M HA -0.177 4.296 4.480 -0.011 0.000 0.260 36 M C 1.466 177.766 176.300 0.000 0.000 1.066 36 M CA 1.332 56.639 55.300 0.011 0.000 1.089 36 M CB -0.041 32.569 32.600 0.017 0.000 1.377 36 M HN -0.238 nan 8.290 nan 0.000 0.411 37 E N -0.210 119.988 120.200 -0.004 0.000 2.265 37 E HA -0.194 4.149 4.350 -0.011 0.000 0.196 37 E C 1.863 178.448 176.600 -0.025 0.000 0.996 37 E CA 1.064 57.456 56.400 -0.013 0.000 0.832 37 E CB -0.320 29.374 29.700 -0.011 0.000 0.756 37 E HN 0.652 nan 8.360 nan 0.000 0.491 38 Q N 0.406 120.193 119.800 -0.022 0.000 2.369 38 Q HA -0.068 4.265 4.340 -0.011 0.000 0.206 38 Q C 0.569 176.542 176.000 -0.046 0.000 0.963 38 Q CA 0.261 56.045 55.803 -0.032 0.000 0.894 38 Q CB -0.162 28.564 28.738 -0.021 0.000 0.965 38 Q HN 0.455 nan 8.270 nan 0.000 0.475 39 Q N 0.756 120.533 119.800 -0.038 0.000 2.361 39 Q HA 0.128 4.462 4.340 -0.011 0.000 0.276 39 Q C -0.479 175.456 176.000 -0.108 0.000 1.022 39 Q CA -0.268 55.506 55.803 -0.050 0.000 0.898 39 Q CB 0.701 29.429 28.738 -0.017 0.000 1.246 39 Q HN -0.125 nan 8.270 nan 0.000 0.410 40 V N 3.601 123.414 119.914 -0.168 0.000 2.637 40 V HA 0.085 4.199 4.120 -0.011 0.000 0.296 40 V C 0.087 175.932 176.094 -0.415 0.000 1.046 40 V CA -0.369 61.725 62.300 -0.342 0.000 1.066 40 V CB 1.144 32.658 31.823 -0.514 0.000 0.968 40 V HN 0.649 nan 8.190 nan 0.000 0.483 41 V N 5.920 125.587 119.914 -0.411 0.000 2.370 41 V HA 0.460 4.574 4.120 -0.011 0.000 0.283 41 V C -0.285 175.557 176.094 -0.419 0.000 1.023 41 V CA -0.431 61.690 62.300 -0.298 0.000 0.857 41 V CB 1.172 32.906 31.823 -0.150 0.000 0.985 41 V HN 0.608 nan 8.190 nan 0.000 0.443 42 F N 2.065 121.931 119.950 -0.140 0.000 2.403 42 F HA 0.532 5.056 4.527 -0.005 0.000 0.326 42 F C 0.837 176.552 175.800 -0.141 0.000 1.081 42 F CA -0.296 57.598 58.000 -0.177 0.000 1.041 42 F CB 1.739 40.596 39.000 -0.237 0.000 1.234 42 F HN 0.399 nan 8.300 nan 0.000 0.503 43 S N 3.583 119.325 115.700 0.070 0.000 2.601 43 S HA 0.406 4.870 4.470 -0.011 0.000 0.312 43 S C -0.638 173.972 174.600 0.017 0.000 1.107 43 S CA -0.730 57.487 58.200 0.029 0.000 1.129 43 S CB 0.064 63.261 63.200 -0.005 0.000 0.982 43 S HN 0.658 nan 8.310 nan 0.000 0.469 44 M N 4.946 124.537 119.600 -0.016 0.000 2.084 44 M HA 0.381 4.855 4.480 -0.011 0.000 0.351 44 M C -0.782 175.421 176.300 -0.161 0.000 1.240 44 M CA 0.022 55.236 55.300 -0.144 0.000 1.083 44 M CB 0.445 32.905 32.600 -0.233 0.000 1.593 44 M HN 0.504 nan 8.290 nan 0.000 0.463 45 S N 4.899 120.509 115.700 -0.150 0.000 2.489 45 S HA 0.530 4.993 4.470 -0.011 0.000 0.291 45 S C -0.941 173.519 174.600 -0.233 0.000 1.151 45 S CA -0.498 57.666 58.200 -0.060 0.000 1.082 45 S CB 0.662 63.908 63.200 0.078 0.000 1.019 45 S HN 0.564 nan 8.310 nan 0.000 0.492 46 F N 3.047 123.046 119.950 0.082 0.000 2.377 46 F HA 0.338 4.859 4.527 -0.010 0.000 0.360 46 F C 0.753 176.590 175.800 0.062 0.000 1.147 46 F CA -0.751 57.294 58.000 0.075 0.000 1.170 46 F CB 0.146 39.188 39.000 0.069 0.000 1.339 46 F HN 0.343 nan 8.300 nan 0.000 0.552 47 V N 0.094 120.088 119.914 0.133 0.000 3.336 47 V HA 0.514 4.628 4.120 -0.011 0.000 0.314 47 V C 0.124 176.272 176.094 0.092 0.000 1.088 47 V CA -1.107 61.251 62.300 0.096 0.000 1.033 47 V CB 0.882 32.741 31.823 0.060 0.000 1.181 47 V HN 0.437 nan 8.190 nan 0.000 0.449 48 Q N 0.862 120.698 119.800 0.059 0.000 2.340 48 Q HA 0.672 5.006 4.340 -0.011 0.000 0.249 48 Q C 0.249 176.272 176.000 0.038 0.000 0.957 48 Q CA 0.823 56.653 55.803 0.046 0.000 0.882 48 Q CB 0.949 29.703 28.738 0.027 0.000 1.235 48 Q HN 1.408 nan 8.270 nan 0.000 0.439 49 G N 0.773 109.594 108.800 0.035 0.000 2.337 49 G HA2 -0.013 3.941 3.960 -0.011 0.000 0.298 49 G HA3 -0.013 3.941 3.960 -0.011 0.000 0.298 49 G C -1.407 173.510 174.900 0.028 0.000 1.335 49 G CA -0.878 44.237 45.100 0.025 0.000 0.875 49 G HN 0.405 nan 8.290 nan 0.000 0.579 50 E N 0.504 120.716 120.200 0.019 0.000 2.415 50 E HA 0.191 4.534 4.350 -0.011 0.000 0.260 50 E C -0.075 176.546 176.600 0.035 0.000 1.016 50 E CA 0.440 56.852 56.400 0.021 0.000 0.924 50 E CB 0.764 30.471 29.700 0.012 0.000 0.961 50 E HN 0.530 nan 8.360 nan 0.000 0.459 51 E N 2.480 122.703 120.200 0.038 0.000 2.299 51 E HA 0.498 4.842 4.350 -0.011 0.000 0.265 51 E C -1.339 175.285 176.600 0.040 0.000 0.911 51 E CA -0.682 55.747 56.400 0.048 0.000 0.789 51 E CB 1.554 31.288 29.700 0.057 0.000 1.246 51 E HN 0.382 nan 8.360 nan 0.000 0.427 52 S N 0.405 116.132 115.700 0.045 0.000 2.615 52 S HA 0.142 4.605 4.470 -0.011 0.000 0.269 52 S C 0.270 174.894 174.600 0.040 0.000 1.161 52 S CA -0.166 58.056 58.200 0.037 0.000 0.817 52 S CB 0.764 63.984 63.200 0.034 0.000 1.131 52 S HN 0.780 nan 8.310 nan 0.000 0.467 53 N N 0.916 119.635 118.700 0.032 0.000 2.272 53 N HA -0.147 4.586 4.740 -0.011 0.000 0.185 53 N C 0.639 176.170 175.510 0.035 0.000 1.014 53 N CA 1.540 54.609 53.050 0.031 0.000 0.870 53 N CB -0.348 38.154 38.487 0.023 0.000 0.975 53 N HN 0.721 nan 8.380 nan 0.000 0.433 54 D N -0.243 120.178 120.400 0.034 0.000 2.469 54 D HA 0.039 4.672 4.640 -0.011 0.000 0.213 54 D C -0.035 176.286 176.300 0.035 0.000 1.135 54 D CA -0.087 53.932 54.000 0.032 0.000 0.834 54 D CB 0.167 40.981 40.800 0.023 0.000 1.009 54 D HN 0.225 nan 8.370 nan 0.000 0.507 55 K N 1.227 121.654 120.400 0.045 0.000 2.535 55 K HA 0.489 4.802 4.320 -0.011 0.000 0.253 55 K C -1.438 175.204 176.600 0.071 0.000 0.953 55 K CA -0.563 55.756 56.287 0.052 0.000 0.863 55 K CB 1.239 33.769 32.500 0.049 0.000 1.111 55 K HN -0.074 nan 8.250 nan 0.000 0.431 56 I N 6.491 127.115 120.570 0.091 0.000 2.447 56 I HA 0.354 4.517 4.170 -0.011 0.000 0.287 56 I C -2.216 173.980 176.117 0.132 0.000 1.023 56 I CA -2.598 58.782 61.300 0.134 0.000 1.083 56 I CB 2.152 40.274 38.000 0.204 0.000 1.245 56 I HN 0.507 nan 8.210 nan 0.000 0.434 57 P HA 0.168 nan 4.420 nan 0.000 0.276 57 P C -0.775 176.573 177.300 0.080 0.000 1.235 57 P CA 0.008 63.169 63.100 0.102 0.000 0.772 57 P CB 1.415 33.163 31.700 0.079 0.000 0.871 58 V N 0.024 119.982 119.914 0.074 0.000 3.181 58 V HA 0.964 5.077 4.120 -0.011 0.000 0.308 58 V C -1.164 174.985 176.094 0.090 0.000 1.214 58 V CA -1.467 60.815 62.300 -0.031 0.000 1.053 58 V CB 1.735 33.450 31.823 -0.180 0.000 1.069 58 V HN 0.653 nan 8.190 nan 0.000 0.441 59 A N 2.207 125.052 122.820 0.043 0.000 2.365 59 A HA 0.927 5.240 4.320 -0.011 0.000 0.318 59 A C -1.019 176.625 177.584 0.099 0.000 1.091 59 A CA -0.770 51.372 52.037 0.175 0.000 0.763 59 A CB 1.530 20.621 19.000 0.152 0.000 1.248 59 A HN 1.072 nan 8.150 nan 0.000 0.442 60 L N 2.531 123.833 121.223 0.131 0.000 2.342 60 L HA 0.635 4.968 4.340 -0.011 0.000 0.276 60 L C 0.547 177.447 176.870 0.050 0.000 0.997 60 L CA -0.399 54.397 54.840 -0.073 0.000 0.838 60 L CB 1.770 43.528 42.059 -0.502 0.000 1.224 60 L HN 0.861 nan 8.230 nan 0.000 0.416 61 G N 2.595 111.337 108.800 -0.096 0.000 2.511 61 G HA2 0.678 4.632 3.960 -0.011 0.000 0.318 61 G HA3 0.678 4.632 3.960 -0.011 0.000 0.318 61 G C -1.146 173.600 174.900 -0.257 0.000 1.210 61 G CA -0.703 44.041 45.100 -0.593 0.000 0.969 61 G HN 0.178 nan 8.290 nan 0.000 0.484 62 L N 0.827 121.837 121.223 -0.355 0.000 2.349 62 L HA 0.319 4.652 4.340 -0.011 0.000 0.275 62 L C 1.021 177.735 176.870 -0.259 0.000 1.115 62 L CA -0.390 54.258 54.840 -0.321 0.000 0.820 62 L CB 1.280 43.156 42.059 -0.305 0.000 1.135 62 L HN 0.521 nan 8.230 nan 0.000 0.445 63 K N 3.411 123.681 120.400 -0.217 0.000 2.472 63 K HA -0.037 4.276 4.320 -0.011 0.000 0.280 63 K C 0.217 176.746 176.600 -0.118 0.000 1.028 63 K CA 0.475 56.681 56.287 -0.135 0.000 1.045 63 K CB 0.040 32.475 32.500 -0.108 0.000 0.902 63 K HN 0.670 nan 8.250 nan 0.000 0.478 64 E N 1.206 121.356 120.200 -0.083 0.000 3.170 64 E HA -0.256 4.087 4.350 -0.011 0.000 0.284 64 E C -1.018 175.540 176.600 -0.070 0.000 0.967 64 E CA 1.010 57.374 56.400 -0.060 0.000 0.919 64 E CB -0.671 28.999 29.700 -0.049 0.000 1.469 64 E HN 0.585 nan 8.360 nan 0.000 0.444 65 K N 0.450 120.785 120.400 -0.108 0.000 2.427 65 K HA 0.267 4.580 4.320 -0.011 0.000 0.252 65 K C -0.209 176.321 176.600 -0.117 0.000 0.931 65 K CA -0.536 55.689 56.287 -0.104 0.000 0.793 65 K CB 1.023 33.444 32.500 -0.130 0.000 1.211 65 K HN 0.187 nan 8.250 nan 0.000 0.426 66 N N 3.488 122.162 118.700 -0.042 0.000 3.254 66 N HA 0.130 4.864 4.740 -0.011 0.000 0.308 66 N C -0.962 174.553 175.510 0.008 0.000 1.281 66 N CA -0.179 52.880 53.050 0.014 0.000 1.212 66 N CB -0.045 38.479 38.487 0.063 0.000 1.478 66 N HN 0.200 nan 8.380 nan 0.000 0.548 67 L N 1.568 122.718 121.223 -0.121 0.000 2.438 67 L HA 0.471 4.804 4.340 -0.011 0.000 0.270 67 L C -1.263 175.464 176.870 -0.239 0.000 0.972 67 L CA -0.975 53.836 54.840 -0.048 0.000 0.831 67 L CB 1.320 43.362 42.059 -0.029 0.000 1.273 67 L HN 0.270 nan 8.230 nan 0.000 0.405 68 Y N 2.392 122.699 120.300 0.011 0.000 2.499 68 Y HA 0.490 5.036 4.550 -0.007 0.000 0.347 68 Y C -0.066 175.958 175.900 0.207 0.000 0.987 68 Y CA -0.756 57.374 58.100 0.050 0.000 1.044 68 Y CB 2.175 40.544 38.460 -0.152 0.000 1.245 68 Y HN 0.327 nan 8.280 nan 0.000 0.461 69 L N 2.225 123.664 121.223 0.360 0.000 2.416 69 L HA 0.332 4.666 4.340 -0.011 0.000 0.272 69 L C 0.210 177.394 176.870 0.524 0.000 1.161 69 L CA 0.276 55.320 54.840 0.341 0.000 0.845 69 L CB 0.886 43.030 42.059 0.142 0.000 1.119 69 L HN 0.583 nan 8.230 nan 0.000 0.464 70 S N 1.869 117.787 115.700 0.363 0.000 2.569 70 S HA 0.564 5.028 4.470 -0.011 0.000 0.280 70 S C -1.164 173.501 174.600 0.109 0.000 1.111 70 S CA -0.605 57.691 58.200 0.161 0.000 0.887 70 S CB 1.445 64.642 63.200 -0.005 0.000 1.095 70 S HN 0.621 nan 8.310 nan 0.000 0.476 71 C N 3.861 123.149 119.300 -0.018 0.000 2.301 71 C HA 0.849 5.303 4.460 -0.011 0.000 0.323 71 C C -0.072 174.997 174.990 0.132 0.000 1.265 71 C CA -0.610 58.462 59.018 0.091 0.000 1.503 71 C CB -0.336 27.480 27.740 0.127 0.000 2.195 71 C HN 0.722 nan 8.230 nan 0.000 0.477 72 V N 1.861 121.832 119.914 0.095 0.000 3.130 72 V HA 0.655 4.768 4.120 -0.011 0.000 0.310 72 V C -0.828 175.233 176.094 -0.056 0.000 1.158 72 V CA -0.976 61.366 62.300 0.070 0.000 1.029 72 V CB 1.639 33.445 31.823 -0.028 0.000 1.057 72 V HN 0.649 nan 8.190 nan 0.000 0.436 73 L N 2.461 123.667 121.223 -0.028 0.000 2.315 73 L HA 0.528 4.861 4.340 -0.011 0.000 0.283 73 L C 0.172 176.972 176.870 -0.117 0.000 1.089 73 L CA 0.092 54.838 54.840 -0.158 0.000 0.833 73 L CB 0.837 42.850 42.059 -0.076 0.000 1.170 73 L HN 0.768 nan 8.230 nan 0.000 0.442 74 K N 3.640 123.955 120.400 -0.141 0.000 2.535 74 K HA 0.162 4.475 4.320 -0.011 0.000 0.253 74 K C -0.647 175.902 176.600 -0.084 0.000 0.953 74 K CA -0.501 55.733 56.287 -0.089 0.000 0.863 74 K CB 0.875 33.334 32.500 -0.068 0.000 1.111 74 K HN 0.553 nan 8.250 nan 0.000 0.431 75 D N 4.145 124.506 120.400 -0.064 0.000 2.739 75 D HA -0.156 4.477 4.640 -0.011 0.000 0.240 75 D C -0.664 175.598 176.300 -0.064 0.000 1.114 75 D CA 1.556 55.525 54.000 -0.052 0.000 0.695 75 D CB -0.865 39.911 40.800 -0.040 0.000 1.078 75 D HN 0.927 nan 8.370 nan 0.000 0.434 76 D N -1.845 118.508 120.400 -0.078 0.000 3.079 76 D HA -0.255 4.378 4.640 -0.011 0.000 0.214 76 D C 0.218 176.433 176.300 -0.141 0.000 1.145 76 D CA 1.654 55.602 54.000 -0.087 0.000 0.958 76 D CB -0.819 39.950 40.800 -0.052 0.000 1.117 76 D HN 0.705 nan 8.370 nan 0.000 0.416 77 K N 0.477 120.758 120.400 -0.198 0.000 2.464 77 K HA 0.469 4.782 4.320 -0.011 0.000 0.253 77 K C -3.014 173.264 176.600 -0.537 0.000 0.933 77 K CA -1.849 54.246 56.287 -0.320 0.000 0.801 77 K CB 2.502 34.902 32.500 -0.167 0.000 1.271 77 K HN -0.365 nan 8.250 nan 0.000 0.430 78 P HA 0.026 nan 4.420 nan 0.000 0.262 78 P C -1.274 175.645 177.300 -0.635 0.000 1.182 78 P CA 0.218 62.504 63.100 -1.357 0.000 0.761 78 P CB 0.730 31.095 31.700 -2.225 0.000 0.795 79 T N 3.465 117.795 114.554 -0.373 0.000 2.912 79 T HA 0.451 4.794 4.350 -0.011 0.000 0.299 79 T C -0.797 173.914 174.700 0.019 0.000 1.052 79 T CA -0.510 61.534 62.100 -0.093 0.000 0.996 79 T CB 1.012 69.839 68.868 -0.069 0.000 1.070 79 T HN 0.109 nan 8.240 nan 0.000 0.465 80 L N 3.860 125.155 121.223 0.120 0.000 2.312 80 L HA 0.682 5.015 4.340 -0.011 0.000 0.281 80 L C -0.270 176.682 176.870 0.138 0.000 1.070 80 L CA 0.237 55.177 54.840 0.167 0.000 0.805 80 L CB 0.754 42.939 42.059 0.210 0.000 1.174 80 L HN 0.842 nan 8.230 nan 0.000 0.434 81 Q N 3.952 123.836 119.800 0.140 0.000 2.534 81 Q HA 0.493 4.826 4.340 -0.011 0.000 0.290 81 Q C -1.974 174.123 176.000 0.161 0.000 0.991 81 Q CA -1.087 54.790 55.803 0.124 0.000 0.783 81 Q CB 1.412 30.188 28.738 0.063 0.000 1.470 81 Q HN 0.443 nan 8.270 nan 0.000 0.406 82 L N 1.749 123.082 121.223 0.183 0.000 2.275 82 L HA 0.492 4.825 4.340 -0.011 0.000 0.288 82 L C -0.307 176.694 176.870 0.218 0.000 1.046 82 L CA 0.123 55.104 54.840 0.235 0.000 0.805 82 L CB 1.103 43.330 42.059 0.281 0.000 1.193 82 L HN 0.885 nan 8.230 nan 0.000 0.426 83 E N 1.604 121.946 120.200 0.236 0.000 2.199 83 E HA 0.362 4.706 4.350 -0.011 0.000 0.269 83 E C -0.901 175.817 176.600 0.197 0.000 0.899 83 E CA -0.471 56.036 56.400 0.179 0.000 0.772 83 E CB 1.674 31.526 29.700 0.253 0.000 1.155 83 E HN 0.556 nan 8.360 nan 0.000 0.408 84 S N 1.900 117.681 115.700 0.134 0.000 2.565 84 S HA 0.380 4.844 4.470 -0.011 0.000 0.274 84 S C -0.258 174.368 174.600 0.044 0.000 1.309 84 S CA -0.693 57.583 58.200 0.127 0.000 1.043 84 S CB 1.112 64.400 63.200 0.146 0.000 0.939 84 S HN 0.443 nan 8.310 nan 0.000 0.504 85 V N -0.255 119.651 119.914 -0.013 0.000 3.130 85 V HA 0.566 4.679 4.120 -0.011 0.000 0.310 85 V C -0.510 175.587 176.094 0.006 0.000 1.158 85 V CA -1.265 60.952 62.300 -0.137 0.000 1.029 85 V CB 1.816 33.212 31.823 -0.712 0.000 1.057 85 V HN 0.706 nan 8.190 nan 0.000 0.436 86 D N 3.617 124.077 120.400 0.099 0.000 2.412 86 D HA 0.176 4.809 4.640 -0.011 0.000 0.257 86 D C -1.327 175.086 176.300 0.188 0.000 1.217 86 D CA -1.171 52.918 54.000 0.147 0.000 0.897 86 D CB 1.928 42.828 40.800 0.168 0.000 1.132 86 D HN 0.565 nan 8.370 nan 0.000 0.493 87 P HA -0.133 nan 4.420 nan 0.000 0.228 87 P C 0.749 178.118 177.300 0.114 0.000 1.151 87 P CA 0.702 63.874 63.100 0.121 0.000 0.770 87 P CB 0.468 32.213 31.700 0.075 0.000 0.786 88 K N -0.468 119.991 120.400 0.098 0.000 2.323 88 K HA 0.102 4.416 4.320 -0.011 0.000 0.197 88 K C 1.233 177.853 176.600 0.034 0.000 1.043 88 K CA 0.500 56.822 56.287 0.059 0.000 0.997 88 K CB -0.091 32.433 32.500 0.039 0.000 0.807 88 K HN 0.223 nan 8.250 nan 0.000 0.497 89 N N -0.165 118.564 118.700 0.048 0.000 2.236 89 N HA 0.032 4.766 4.740 -0.011 0.000 0.196 89 N C -0.419 174.877 175.510 -0.357 0.000 1.114 89 N CA 0.196 53.169 53.050 -0.128 0.000 0.859 89 N CB 0.464 38.850 38.487 -0.168 0.000 0.982 89 N HN 0.096 nan 8.380 nan 0.000 0.493 90 Y N 0.822 121.095 120.300 -0.045 0.000 2.536 90 Y HA 0.457 5.001 4.550 -0.009 0.000 0.347 90 Y C -1.897 174.018 175.900 0.024 0.000 1.000 90 Y CA -1.913 56.141 58.100 -0.077 0.000 1.051 90 Y CB 1.466 39.818 38.460 -0.179 0.000 1.259 90 Y HN -0.106 nan 8.280 nan 0.000 0.468 91 P HA 0.388 nan 4.420 nan 0.000 0.279 91 P C -1.684 175.578 177.300 -0.063 0.000 1.276 91 P CA -0.714 62.449 63.100 0.105 0.000 0.801 91 P CB 1.700 33.511 31.700 0.184 0.000 1.127 92 K N -0.938 119.383 120.400 -0.131 0.000 2.512 92 K HA 0.386 4.699 4.320 -0.011 0.000 0.263 92 K C 0.505 177.064 176.600 -0.069 0.000 0.966 92 K CA -1.049 55.153 56.287 -0.142 0.000 0.851 92 K CB 2.024 34.358 32.500 -0.277 0.000 1.395 92 K HN 0.030 nan 8.250 nan 0.000 0.440 93 K N 0.388 120.765 120.400 -0.038 0.000 2.103 93 K HA -0.150 4.163 4.320 -0.011 0.000 0.207 93 K C 0.515 177.112 176.600 -0.004 0.000 1.048 93 K CA 1.487 57.774 56.287 -0.000 0.000 0.930 93 K CB -0.098 32.406 32.500 0.006 0.000 0.716 93 K HN 0.310 nan 8.250 nan 0.000 0.444 94 K N 1.679 122.060 120.400 -0.031 0.000 2.291 94 K HA 0.127 4.440 4.320 -0.011 0.000 0.242 94 K C -0.646 175.943 176.600 -0.019 0.000 1.098 94 K CA -0.002 56.273 56.287 -0.021 0.000 1.036 94 K CB 0.160 32.643 32.500 -0.028 0.000 1.655 94 K HN -0.121 nan 8.250 nan 0.000 0.432 95 M N 2.254 121.864 119.600 0.016 0.000 2.250 95 M HA 0.190 4.663 4.480 -0.011 0.000 0.344 95 M C 0.158 176.545 176.300 0.144 0.000 1.150 95 M CA -0.454 54.897 55.300 0.084 0.000 1.147 95 M CB 0.754 33.408 32.600 0.090 0.000 1.498 95 M HN 0.393 nan 8.290 nan 0.000 0.461 96 E N 1.248 121.617 120.200 0.281 0.000 2.437 96 E HA -0.050 4.294 4.350 -0.011 0.000 0.263 96 E C 0.706 177.341 176.600 0.058 0.000 1.030 96 E CA 0.200 56.698 56.400 0.163 0.000 0.934 96 E CB 0.424 30.232 29.700 0.181 0.000 0.943 96 E HN 0.351 nan 8.360 nan 0.000 0.444 97 K N 2.690 123.047 120.400 -0.071 0.000 2.113 97 K HA -0.239 4.075 4.320 -0.011 0.000 0.208 97 K C 1.652 178.096 176.600 -0.259 0.000 1.047 97 K CA 1.955 58.150 56.287 -0.153 0.000 0.928 97 K CB -0.018 32.370 32.500 -0.187 0.000 0.716 97 K HN 0.557 nan 8.250 nan 0.000 0.446 98 R N -1.067 119.220 120.500 -0.354 0.000 2.193 98 R HA -0.102 4.231 4.340 -0.011 0.000 0.229 98 R C 1.312 177.333 176.300 -0.464 0.000 1.110 98 R CA 1.484 57.308 56.100 -0.459 0.000 0.988 98 R CB -0.544 29.438 30.300 -0.531 0.000 0.871 98 R HN 0.126 nan 8.270 nan 0.000 0.458 99 F N 1.116 120.975 119.950 -0.152 0.000 2.789 99 F HA 0.215 4.735 4.527 -0.013 0.000 0.300 99 F C 0.553 176.275 175.800 -0.130 0.000 1.132 99 F CA -0.369 57.584 58.000 -0.079 0.000 1.404 99 F CB 0.403 39.377 39.000 -0.043 0.000 1.114 99 F HN -0.230 nan 8.300 nan 0.000 0.584 100 V N 1.158 120.997 119.914 -0.124 0.000 2.465 100 V HA 0.215 4.329 4.120 -0.011 0.000 0.279 100 V C -0.442 175.415 176.094 -0.396 0.000 1.045 100 V CA -0.567 61.656 62.300 -0.129 0.000 0.938 100 V CB 0.817 32.599 31.823 -0.069 0.000 0.986 100 V HN -0.104 nan 8.190 nan 0.000 0.467 101 F N 2.108 122.087 119.950 0.048 0.000 2.551 101 F HA 0.462 4.984 4.527 -0.009 0.000 0.316 101 F C 0.418 176.270 175.800 0.087 0.000 1.089 101 F CA -0.767 57.278 58.000 0.074 0.000 0.915 101 F CB 1.580 40.642 39.000 0.103 0.000 1.186 101 F HN 0.388 nan 8.300 nan 0.000 0.456 102 N N 2.170 121.020 118.700 0.250 0.000 2.420 102 N HA 0.158 4.892 4.740 -0.011 0.000 0.249 102 N C -0.816 174.784 175.510 0.151 0.000 1.033 102 N CA -0.666 52.479 53.050 0.158 0.000 0.944 102 N CB 0.935 39.481 38.487 0.098 0.000 1.113 102 N HN 0.441 nan 8.380 nan 0.000 0.502 103 K N 4.236 124.696 120.400 0.099 0.000 2.316 103 K HA 0.265 4.579 4.320 -0.011 0.000 0.289 103 K C -0.920 175.623 176.600 -0.095 0.000 1.070 103 K CA -0.190 56.035 56.287 -0.102 0.000 0.928 103 K CB 0.369 32.861 32.500 -0.013 0.000 1.039 103 K HN 0.496 nan 8.250 nan 0.000 0.480 104 I N 4.235 124.707 120.570 -0.163 0.000 2.378 104 I HA 0.172 4.336 4.170 -0.011 0.000 0.291 104 I C -0.210 175.850 176.117 -0.094 0.000 0.992 104 I CA -0.721 60.538 61.300 -0.068 0.000 1.154 104 I CB 1.788 39.791 38.000 0.005 0.000 1.315 104 I HN 0.532 nan 8.210 nan 0.000 0.448 105 E N 6.849 127.023 120.200 -0.043 0.000 2.167 105 E HA 0.387 4.731 4.350 -0.011 0.000 0.284 105 E C -0.079 176.510 176.600 -0.019 0.000 1.016 105 E CA -0.311 56.071 56.400 -0.030 0.000 0.817 105 E CB 1.634 31.334 29.700 0.001 0.000 1.080 105 E HN 0.539 nan 8.360 nan 0.000 0.397 106 I N 0.062 120.617 120.570 -0.025 0.000 4.883 106 I HA 0.284 4.447 4.170 -0.011 0.000 0.180 106 I C 1.681 177.790 176.117 -0.013 0.000 1.223 106 I CA -0.824 60.463 61.300 -0.022 0.000 1.616 106 I CB -0.163 37.814 38.000 -0.038 0.000 1.401 106 I HN 0.334 nan 8.210 nan 0.000 0.487 107 N N 2.161 120.851 118.700 -0.017 0.000 2.053 107 N HA -0.298 4.436 4.740 -0.011 0.000 0.200 107 N C 0.838 176.347 175.510 -0.001 0.000 1.041 107 N CA 3.189 56.233 53.050 -0.010 0.000 0.882 107 N CB -0.593 37.885 38.487 -0.016 0.000 1.080 107 N HN 0.920 nan 8.380 nan 0.000 0.481 108 N N -2.216 116.484 118.700 0.000 0.000 2.073 108 N HA 0.138 4.871 4.740 -0.011 0.000 0.227 108 N C -0.881 174.640 175.510 0.018 0.000 1.367 108 N CA -0.398 52.660 53.050 0.014 0.000 0.775 108 N CB 0.531 39.028 38.487 0.016 0.000 1.234 108 N HN -0.023 nan 8.380 nan 0.000 0.512 109 K N 0.427 120.829 120.400 0.004 0.000 2.303 109 K HA 0.571 4.885 4.320 -0.011 0.000 0.233 109 K C -0.610 175.984 176.600 -0.010 0.000 1.046 109 K CA -0.610 55.683 56.287 0.010 0.000 0.895 109 K CB 1.539 34.035 32.500 -0.007 0.000 1.220 109 K HN 0.023 nan 8.250 nan 0.000 0.470 110 L N 0.900 122.122 121.223 -0.001 0.000 2.341 110 L HA 0.477 4.811 4.340 -0.011 0.000 0.267 110 L C -0.211 176.592 176.870 -0.111 0.000 1.009 110 L CA -0.672 54.090 54.840 -0.130 0.000 0.819 110 L CB 2.000 43.915 42.059 -0.241 0.000 1.323 110 L HN 0.470 nan 8.230 nan 0.000 0.425 111 E N 1.303 121.338 120.200 -0.274 0.000 2.293 111 E HA 0.482 4.826 4.350 -0.011 0.000 0.270 111 E C -1.753 174.657 176.600 -0.316 0.000 0.879 111 E CA -0.606 55.736 56.400 -0.097 0.000 0.756 111 E CB 2.791 32.474 29.700 -0.029 0.000 1.208 111 E HN 0.235 nan 8.360 nan 0.000 0.428 112 F N 1.619 121.696 119.950 0.212 0.000 2.366 112 F HA 0.221 4.743 4.527 -0.008 0.000 0.366 112 F C 0.382 176.373 175.800 0.318 0.000 1.096 112 F CA -0.604 57.474 58.000 0.130 0.000 1.060 112 F CB 1.321 40.187 39.000 -0.224 0.000 1.282 112 F HN 0.310 nan 8.300 nan 0.000 0.450 113 E N 1.947 122.376 120.200 0.381 0.000 2.216 113 E HA 0.255 4.599 4.350 -0.011 0.000 0.279 113 E C -0.338 176.382 176.600 0.200 0.000 0.997 113 E CA -0.437 56.019 56.400 0.094 0.000 0.817 113 E CB 1.441 31.086 29.700 -0.092 0.000 1.096 113 E HN 0.476 nan 8.360 nan 0.000 0.393 114 S N 2.965 118.739 115.700 0.124 0.000 2.516 114 S HA 0.175 4.638 4.470 -0.011 0.000 0.282 114 S C 0.903 175.432 174.600 -0.120 0.000 1.286 114 S CA 0.270 58.437 58.200 -0.055 0.000 1.066 114 S CB 0.995 64.252 63.200 0.095 0.000 0.884 114 S HN 0.601 nan 8.310 nan 0.000 0.491 115 A N 4.268 126.952 122.820 -0.227 0.000 1.969 115 A HA -0.039 4.274 4.320 -0.011 0.000 0.218 115 A C 2.077 179.516 177.584 -0.241 0.000 1.169 115 A CA 1.539 53.472 52.037 -0.173 0.000 0.635 115 A CB -0.753 18.151 19.000 -0.160 0.000 0.810 115 A HN 0.850 nan 8.150 nan 0.000 0.445 116 Q N -0.995 118.576 119.800 -0.383 0.000 2.079 116 Q HA -0.010 4.323 4.340 -0.011 0.000 0.200 116 Q C -0.591 174.929 176.000 -0.800 0.000 0.974 116 Q CA 1.191 56.601 55.803 -0.654 0.000 0.840 116 Q CB -0.134 28.057 28.738 -0.912 0.000 0.898 116 Q HN 0.517 nan 8.270 nan 0.000 0.430 117 F N 1.064 120.931 119.950 -0.139 0.000 2.359 117 F HA 0.433 4.953 4.527 -0.011 0.000 0.369 117 F C -2.135 173.695 175.800 0.049 0.000 1.084 117 F CA -3.070 54.869 58.000 -0.101 0.000 1.096 117 F CB 1.186 40.015 39.000 -0.284 0.000 1.335 117 F HN -0.083 nan 8.300 nan 0.000 0.457 118 P HA -0.002 nan 4.420 nan 0.000 0.264 118 P C -0.149 177.265 177.300 0.190 0.000 1.183 118 P CA 0.720 63.891 63.100 0.118 0.000 0.763 118 P CB 0.222 31.972 31.700 0.084 0.000 0.807 119 N N -1.296 117.391 118.700 -0.022 0.000 2.800 119 N HA -0.200 4.533 4.740 -0.011 0.000 0.250 119 N C -1.087 174.231 175.510 -0.320 0.000 1.078 119 N CA 0.397 53.364 53.050 -0.137 0.000 0.804 119 N CB -1.478 37.036 38.487 0.046 0.000 1.135 119 N HN 0.444 nan 8.380 nan 0.000 0.565 120 W N 0.713 121.800 121.300 -0.354 0.000 2.529 120 W HA 0.596 5.248 4.660 -0.013 0.000 0.321 120 W C -0.252 176.071 176.519 -0.327 0.000 1.047 120 W CA -0.324 56.926 57.345 -0.158 0.000 1.216 120 W CB 0.568 30.032 29.460 0.007 0.000 1.357 120 W HN -0.058 nan 8.180 nan 0.000 0.489 121 Y N 2.671 123.109 120.300 0.231 0.000 2.524 121 Y HA 0.509 5.051 4.550 -0.012 0.000 0.344 121 Y C 0.443 176.454 175.900 0.185 0.000 1.012 121 Y CA -1.489 56.742 58.100 0.219 0.000 1.068 121 Y CB 1.146 39.684 38.460 0.131 0.000 1.249 121 Y HN 0.053 nan 8.280 nan 0.000 0.468 122 I N 2.622 123.410 120.570 0.363 0.000 2.598 122 I HA 0.110 4.273 4.170 -0.011 0.000 0.284 122 I C -0.203 176.081 176.117 0.279 0.000 1.140 122 I CA 0.760 62.166 61.300 0.177 0.000 1.420 122 I CB 0.133 38.065 38.000 -0.114 0.000 1.387 122 I HN 0.580 nan 8.210 nan 0.000 0.553 123 S N 3.519 119.185 115.700 -0.056 0.000 2.661 123 S HA 0.726 5.190 4.470 -0.011 0.000 0.285 123 S C -0.277 174.095 174.600 -0.381 0.000 1.138 123 S CA -0.849 57.193 58.200 -0.263 0.000 0.855 123 S CB 2.283 65.096 63.200 -0.645 0.000 1.136 123 S HN 0.728 nan 8.310 nan 0.000 0.484 124 T N -1.842 112.588 114.554 -0.208 0.000 2.901 124 T HA 0.758 5.101 4.350 -0.011 0.000 0.293 124 T C -0.217 174.606 174.700 0.204 0.000 1.084 124 T CA -0.744 61.385 62.100 0.049 0.000 1.008 124 T CB 1.655 70.487 68.868 -0.061 0.000 1.170 124 T HN 0.476 nan 8.240 nan 0.000 0.509 125 S N -0.266 115.616 115.700 0.303 0.000 2.672 125 S HA 0.226 4.690 4.470 -0.011 0.000 0.276 125 S C 1.192 175.843 174.600 0.085 0.000 1.207 125 S CA -0.622 57.707 58.200 0.215 0.000 1.002 125 S CB 0.970 64.266 63.200 0.161 0.000 0.998 125 S HN 0.720 nan 8.310 nan 0.000 0.542 126 Q N 0.943 120.779 119.800 0.061 0.000 2.167 126 Q HA 0.065 4.399 4.340 -0.011 0.000 0.202 126 Q C 1.005 177.039 176.000 0.057 0.000 0.970 126 Q CA 0.898 56.725 55.803 0.039 0.000 0.855 126 Q CB -0.596 28.161 28.738 0.031 0.000 0.911 126 Q HN 0.762 nan 8.270 nan 0.000 0.438 127 A N 1.582 124.435 122.820 0.055 0.000 2.425 127 A HA 0.100 4.414 4.320 -0.011 0.000 0.242 127 A C 0.046 177.670 177.584 0.067 0.000 1.077 127 A CA -0.240 51.830 52.037 0.056 0.000 0.781 127 A CB 0.217 19.240 19.000 0.039 0.000 1.020 127 A HN 0.104 nan 8.150 nan 0.000 0.494 128 E N 0.383 120.628 120.200 0.075 0.000 2.366 128 E HA 0.228 4.571 4.350 -0.011 0.000 0.266 128 E C 0.474 177.109 176.600 0.058 0.000 1.051 128 E CA 0.576 57.026 56.400 0.083 0.000 0.884 128 E CB 0.275 30.035 29.700 0.099 0.000 1.006 128 E HN 0.721 nan 8.360 nan 0.000 0.417 129 N N 2.310 121.041 118.700 0.053 0.000 2.735 129 N HA -0.170 4.564 4.740 -0.011 0.000 0.248 129 N C -1.183 174.359 175.510 0.052 0.000 1.083 129 N CA 0.725 53.803 53.050 0.047 0.000 0.703 129 N CB -0.531 37.980 38.487 0.040 0.000 1.005 129 N HN 0.337 nan 8.380 nan 0.000 0.550 130 M N -0.194 119.446 119.600 0.066 0.000 2.528 130 M HA 0.497 4.971 4.480 -0.011 0.000 0.318 130 M C -1.947 174.424 176.300 0.118 0.000 1.195 130 M CA -2.170 53.176 55.300 0.076 0.000 1.000 130 M CB 0.432 33.076 32.600 0.074 0.000 1.615 130 M HN -0.142 nan 8.290 nan 0.000 0.469 131 P HA 0.141 nan 4.420 nan 0.000 0.269 131 P C -0.502 176.981 177.300 0.306 0.000 1.215 131 P CA -0.386 62.818 63.100 0.173 0.000 0.780 131 P CB 0.395 32.180 31.700 0.140 0.000 0.898 132 V N 3.812 123.893 119.914 0.278 0.000 2.649 132 V HA 0.377 4.490 4.120 -0.011 0.000 0.292 132 V C 0.219 176.536 176.094 0.373 0.000 1.055 132 V CA 0.541 63.023 62.300 0.303 0.000 1.023 132 V CB -0.457 31.491 31.823 0.209 0.000 0.992 132 V HN 0.520 nan 8.190 nan 0.000 0.480 133 F N 3.443 123.495 119.950 0.169 0.000 2.726 133 F HA 0.770 5.288 4.527 -0.015 0.000 0.324 133 F C -1.264 174.669 175.800 0.222 0.000 1.140 133 F CA -1.814 56.286 58.000 0.168 0.000 0.964 133 F CB 1.315 40.402 39.000 0.145 0.000 1.399 133 F HN 0.259 nan 8.300 nan 0.000 0.491 134 L N 1.933 123.371 121.223 0.359 0.000 2.257 134 L HA 0.774 5.107 4.340 -0.011 0.000 0.290 134 L C -0.034 177.161 176.870 0.541 0.000 1.044 134 L CA -0.151 54.905 54.840 0.359 0.000 0.810 134 L CB 0.609 42.892 42.059 0.374 0.000 1.193 134 L HN 0.933 nan 8.230 nan 0.000 0.425 135 G N 2.349 111.315 108.800 0.276 0.000 2.416 135 G HA2 0.493 4.446 3.960 -0.011 0.000 0.329 135 G HA3 0.493 4.446 3.960 -0.011 0.000 0.329 135 G C 0.317 175.057 174.900 -0.267 0.000 1.173 135 G CA -0.268 44.939 45.100 0.178 0.000 0.929 135 G HN 0.773 nan 8.290 nan 0.000 0.475 136 G N 0.012 108.224 108.800 -0.979 0.000 3.523 136 G HA2 0.418 4.371 3.960 -0.011 0.000 0.270 136 G HA3 0.418 4.371 3.960 -0.011 0.000 0.270 136 G C 0.431 174.968 174.900 -0.605 0.000 1.134 136 G CA 0.509 44.659 45.100 -1.583 0.000 0.825 136 G HN 0.984 nan 8.290 nan 0.000 0.534 137 T N -2.446 111.949 114.554 -0.266 0.000 2.916 137 T HA 0.659 5.002 4.350 -0.011 0.000 0.298 137 T C -0.881 173.773 174.700 -0.076 0.000 1.031 137 T CA -0.863 61.162 62.100 -0.126 0.000 0.993 137 T CB 2.905 71.717 68.868 -0.093 0.000 1.045 137 T HN -0.007 nan 8.240 nan 0.000 0.454 138 K N 0.640 120.989 120.400 -0.085 0.000 2.208 138 K HA 0.663 4.976 4.320 -0.011 0.000 0.247 138 K C 1.032 177.574 176.600 -0.096 0.000 0.953 138 K CA -0.472 55.733 56.287 -0.137 0.000 0.837 138 K CB 1.527 33.900 32.500 -0.212 0.000 1.131 138 K HN 1.103 nan 8.250 nan 0.000 0.431 139 G N 0.790 109.529 108.800 -0.101 0.000 2.168 139 G HA2 -0.259 3.694 3.960 -0.011 0.000 0.263 139 G HA3 -0.259 3.694 3.960 -0.011 0.000 0.263 139 G C 0.456 175.325 174.900 -0.051 0.000 0.977 139 G CA 0.346 45.403 45.100 -0.072 0.000 0.659 139 G HN 0.822 nan 8.290 nan 0.000 0.533 140 G N -1.030 107.743 108.800 -0.046 0.000 2.714 140 G HA2 0.474 4.427 3.960 -0.011 0.000 0.197 140 G HA3 0.474 4.427 3.960 -0.011 0.000 0.197 140 G C 0.889 175.778 174.900 -0.018 0.000 1.449 140 G CA 0.789 45.874 45.100 -0.025 0.000 1.065 140 G HN 0.312 nan 8.290 nan 0.000 0.575 141 Q N 0.008 119.808 119.800 0.001 0.000 2.269 141 Q HA 0.153 4.487 4.340 -0.011 0.000 0.201 141 Q C 0.159 176.172 176.000 0.022 0.000 0.946 141 Q CA 0.514 56.322 55.803 0.008 0.000 0.877 141 Q CB 0.199 28.947 28.738 0.017 0.000 0.963 141 Q HN 0.404 nan 8.270 nan 0.000 0.472 142 D N 0.139 120.567 120.400 0.048 0.000 2.313 142 D HA 0.119 4.752 4.640 -0.011 0.000 0.247 142 D C -0.018 176.267 176.300 -0.024 0.000 1.094 142 D CA -0.180 53.868 54.000 0.080 0.000 0.925 142 D CB 1.036 41.970 40.800 0.224 0.000 1.188 142 D HN -0.026 nan 8.370 nan 0.000 0.430 143 I N 1.293 121.817 120.570 -0.078 0.000 2.365 143 I HA 0.084 4.247 4.170 -0.011 0.000 0.291 143 I C 1.478 177.448 176.117 -0.245 0.000 1.004 143 I CA -0.073 61.108 61.300 -0.198 0.000 1.311 143 I CB 0.794 38.623 38.000 -0.286 0.000 1.401 143 I HN 0.418 nan 8.210 nan 0.000 0.491 144 T N -0.607 113.804 114.554 -0.238 0.000 3.058 144 T HA 0.257 4.601 4.350 -0.011 0.000 0.278 144 T C 0.120 174.750 174.700 -0.115 0.000 0.974 144 T CA -0.364 61.658 62.100 -0.130 0.000 0.893 144 T CB 0.162 68.917 68.868 -0.188 0.000 1.138 144 T HN 0.346 nan 8.240 nan 0.000 0.529 145 D N 0.883 121.101 120.400 -0.304 0.000 2.163 145 D HA 0.619 5.252 4.640 -0.011 0.000 0.248 145 D C -0.993 175.067 176.300 -0.400 0.000 1.035 145 D CA -0.230 53.651 54.000 -0.198 0.000 0.872 145 D CB 1.091 41.794 40.800 -0.161 0.000 1.183 145 D HN 0.359 nan 8.370 nan 0.000 0.445 146 W N -0.149 121.134 121.300 -0.028 0.000 3.032 146 W HA 0.517 5.167 4.660 -0.017 0.000 0.341 146 W C -0.241 176.282 176.519 0.006 0.000 1.202 146 W CA -0.836 56.519 57.345 0.017 0.000 1.132 146 W CB 0.798 30.328 29.460 0.117 0.000 1.465 146 W HN 0.222 nan 8.180 nan 0.000 0.576 147 T N -0.717 114.017 114.554 0.300 0.000 2.906 147 T HA 0.786 5.129 4.350 -0.011 0.000 0.295 147 T C -0.984 173.824 174.700 0.179 0.000 1.061 147 T CA -0.930 61.276 62.100 0.178 0.000 1.000 147 T CB 1.953 70.891 68.868 0.117 0.000 1.103 147 T HN 0.608 nan 8.240 nan 0.000 0.486 148 M N 1.834 121.494 119.600 0.100 0.000 2.465 148 M HA 0.614 5.088 4.480 -0.011 0.000 0.316 148 M C -1.870 174.411 176.300 -0.032 0.000 1.121 148 M CA -0.544 54.760 55.300 0.006 0.000 0.934 148 M CB 2.071 34.621 32.600 -0.083 0.000 1.692 148 M HN 0.682 nan 8.290 nan 0.000 0.444 149 Q N 3.302 123.076 119.800 -0.044 0.000 2.333 149 Q HA 0.543 4.877 4.340 -0.011 0.000 0.267 149 Q C -1.663 174.317 176.000 -0.034 0.000 1.012 149 Q CA -0.180 55.646 55.803 0.039 0.000 0.824 149 Q CB 1.861 30.651 28.738 0.086 0.000 1.290 149 Q HN 0.604 nan 8.270 nan 0.000 0.449 150 F N 1.131 121.125 119.950 0.073 0.000 2.399 150 F HA 0.479 5.001 4.527 -0.009 0.000 0.342 150 F C 0.497 176.331 175.800 0.056 0.000 1.106 150 F CA -0.803 57.239 58.000 0.070 0.000 1.196 150 F CB 0.745 39.784 39.000 0.065 0.000 1.163 150 F HN 0.290 nan 8.300 nan 0.000 0.547 151 V N -0.629 119.410 119.914 0.209 0.000 2.769 151 V HA 0.398 4.511 4.120 -0.011 0.000 0.312 151 V C 0.671 176.837 176.094 0.120 0.000 1.061 151 V CA -0.529 61.849 62.300 0.130 0.000 0.931 151 V CB 1.216 33.084 31.823 0.074 0.000 1.010 151 V HN 0.860 nan 8.190 nan 0.000 0.433 152 S N 1.604 117.355 115.700 0.085 0.000 2.462 152 S HA -0.204 4.259 4.470 -0.011 0.000 0.251 152 S C 1.085 175.722 174.600 0.062 0.000 1.018 152 S CA 1.336 59.575 58.200 0.065 0.000 0.988 152 S CB -0.894 62.333 63.200 0.044 0.000 0.766 152 S HN 2.555 nan 8.310 nan 0.000 0.504 153 S N 0.000 115.738 115.700 0.064 0.000 2.498 153 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 153 S CA 0.000 58.234 58.200 0.057 0.000 1.107 153 S CB 0.000 63.242 63.200 0.070 0.000 0.593 153 S HN 0.000 nan 8.310 nan 0.000 0.517