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 3gum_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD cEGYYTIGIG HLLTKSPDLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRXAAI DATA SEQUENCE NEVFQMGVTG VAGFTNVLRM LQQKRWDEAA VNLAKSRWYN QcPDRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.865 176.300 -0.726 0.000 1.140 1 M CA 0.000 54.827 55.300 -0.788 0.000 0.988 1 M CB 0.000 31.735 32.600 -1.442 0.000 1.302 2 N N 2.591 120.952 118.700 -0.565 0.000 3.020 2 N HA 0.510 5.254 4.740 0.007 0.000 0.248 2 N C -0.069 175.342 175.510 -0.165 0.000 1.480 2 N CA -0.908 52.035 53.050 -0.178 0.000 0.874 2 N CB 0.363 38.855 38.487 0.008 0.000 1.433 2 N HN 0.461 nan 8.380 nan 0.000 0.530 3 I N -0.361 120.142 120.570 -0.110 0.000 2.208 3 I HA -0.049 4.125 4.170 0.007 0.000 0.245 3 I C 1.006 176.938 176.117 -0.309 0.000 1.097 3 I CA 1.504 62.648 61.300 -0.260 0.000 1.363 3 I CB -0.480 37.270 38.000 -0.417 0.000 1.051 3 I HN 0.601 nan 8.210 nan 0.000 0.413 4 F N 0.984 120.905 119.950 -0.048 0.000 2.084 4 F HA -0.135 4.394 4.527 0.004 0.000 0.296 4 F C 2.516 178.410 175.800 0.158 0.000 1.111 4 F CA 1.774 59.828 58.000 0.091 0.000 1.224 4 F CB -1.128 37.896 39.000 0.040 0.000 0.991 4 F HN 0.083 nan 8.300 nan 0.000 0.471 5 E N 0.036 120.349 120.200 0.188 0.000 2.085 5 E HA -0.298 4.056 4.350 0.007 0.000 0.194 5 E C 2.204 178.772 176.600 -0.053 0.000 0.994 5 E CA 1.661 58.078 56.400 0.028 0.000 0.801 5 E CB -0.384 29.267 29.700 -0.081 0.000 0.743 5 E HN 0.424 nan 8.360 nan 0.000 0.453 6 M N 0.633 120.121 119.600 -0.187 0.000 2.080 6 M HA -0.199 4.285 4.480 0.007 0.000 0.260 6 M C 1.998 178.260 176.300 -0.063 0.000 1.068 6 M CA 1.601 56.715 55.300 -0.309 0.000 1.109 6 M CB 0.022 32.378 32.600 -0.406 0.000 1.342 6 M HN 0.115 nan 8.290 nan 0.000 0.405 7 L N -0.497 120.724 121.223 -0.004 0.000 2.179 7 L HA -0.108 4.236 4.340 0.007 0.000 0.208 7 L C 2.572 179.440 176.870 -0.002 0.000 1.096 7 L CA 0.726 55.580 54.840 0.024 0.000 0.779 7 L CB -0.529 41.510 42.059 -0.033 0.000 0.922 7 L HN 0.293 nan 8.230 nan 0.000 0.443 8 R N 0.116 120.614 120.500 -0.004 0.000 2.096 8 R HA -0.138 4.206 4.340 0.007 0.000 0.235 8 R C 2.219 178.508 176.300 -0.019 0.000 1.127 8 R CA 1.322 57.362 56.100 -0.099 0.000 0.968 8 R CB -0.409 29.860 30.300 -0.053 0.000 0.861 8 R HN 0.359 nan 8.270 nan 0.000 0.440 9 I N 0.890 121.490 120.570 0.051 0.000 2.163 9 I HA -0.254 3.920 4.170 0.007 0.000 0.240 9 I C 1.655 177.841 176.117 0.114 0.000 1.081 9 I CA 1.320 62.681 61.300 0.101 0.000 1.353 9 I CB -0.257 37.868 38.000 0.209 0.000 1.054 9 I HN 0.070 nan 8.210 nan 0.000 0.407 10 D N 0.404 120.903 120.400 0.165 0.000 2.144 10 D HA -0.128 4.516 4.640 0.007 0.000 0.200 10 D C 1.989 178.366 176.300 0.128 0.000 0.978 10 D CA 1.081 55.182 54.000 0.168 0.000 0.833 10 D CB -0.078 40.861 40.800 0.231 0.000 0.961 10 D HN 0.335 nan 8.370 nan 0.000 0.470 11 E N 0.048 120.303 120.200 0.091 0.000 2.460 11 E HA 0.224 4.578 4.350 0.007 0.000 0.200 11 E C 1.326 177.959 176.600 0.055 0.000 1.011 11 E CA 0.308 56.779 56.400 0.118 0.000 0.912 11 E CB 0.722 30.504 29.700 0.137 0.000 0.953 11 E HN 0.174 nan 8.360 nan 0.000 0.494 12 G N 1.829 110.624 108.800 -0.009 0.000 2.749 12 G HA2 -0.256 3.708 3.960 0.007 0.000 0.242 12 G HA3 -0.256 3.708 3.960 0.007 0.000 0.242 12 G C -0.728 174.121 174.900 -0.086 0.000 1.364 12 G CA -0.002 45.065 45.100 -0.055 0.000 0.888 12 G HN 0.218 nan 8.290 nan 0.000 0.566 13 L N 0.379 121.546 121.223 -0.094 0.000 2.406 13 L HA 0.859 5.203 4.340 0.007 0.000 0.272 13 L C -0.367 176.455 176.870 -0.080 0.000 0.980 13 L CA -0.790 54.000 54.840 -0.083 0.000 0.831 13 L CB 1.641 43.652 42.059 -0.081 0.000 1.253 13 L HN 0.762 nan 8.230 nan 0.000 0.406 14 R N 6.518 126.987 120.500 -0.051 0.000 2.502 14 R HA 0.401 4.745 4.340 0.007 0.000 0.298 14 R C -0.708 175.617 176.300 0.040 0.000 1.018 14 R CA -0.583 55.478 56.100 -0.064 0.000 0.899 14 R CB 1.258 31.412 30.300 -0.244 0.000 1.181 14 R HN 0.752 nan 8.270 nan 0.000 0.444 15 L N 1.751 122.990 121.223 0.027 0.000 2.862 15 L HA 0.304 4.648 4.340 0.007 0.000 0.240 15 L C 0.344 177.257 176.870 0.072 0.000 1.283 15 L CA 0.215 55.085 54.840 0.050 0.000 1.117 15 L CB -0.430 41.645 42.059 0.026 0.000 1.444 15 L HN 0.461 nan 8.230 nan 0.000 0.456 16 K N -0.161 120.311 120.400 0.119 0.000 2.548 16 K HA 0.526 4.850 4.320 0.007 0.000 0.282 16 K C -0.646 176.104 176.600 0.251 0.000 1.006 16 K CA -0.785 55.587 56.287 0.143 0.000 0.892 16 K CB 2.306 34.870 32.500 0.107 0.000 1.499 16 K HN -0.120 nan 8.250 nan 0.000 0.433 17 I N 2.842 123.537 120.570 0.208 0.000 2.779 17 I HA 0.185 4.359 4.170 0.007 0.000 0.285 17 I C -0.252 176.085 176.117 0.367 0.000 1.134 17 I CA -0.006 61.437 61.300 0.239 0.000 1.398 17 I CB 0.171 38.268 38.000 0.161 0.000 1.404 17 I HN 0.633 nan 8.210 nan 0.000 0.587 18 Y N 1.899 122.280 120.300 0.135 0.000 2.705 18 Y HA 0.546 5.100 4.550 0.006 0.000 0.332 18 Y C -1.452 174.513 175.900 0.109 0.000 1.221 18 Y CA -1.907 56.259 58.100 0.110 0.000 1.059 18 Y CB 0.688 39.191 38.460 0.073 0.000 1.298 18 Y HN 0.393 nan 8.280 nan 0.000 0.459 19 K N 1.722 122.168 120.400 0.077 0.000 2.211 19 K HA 0.371 4.695 4.320 0.007 0.000 0.275 19 K C -1.003 175.577 176.600 -0.035 0.000 1.024 19 K CA -0.730 55.504 56.287 -0.089 0.000 0.887 19 K CB 1.358 33.795 32.500 -0.106 0.000 1.084 19 K HN 0.737 nan 8.250 nan 0.000 0.463 20 D N 1.386 121.713 120.400 -0.121 0.000 2.398 20 D HA -0.060 4.584 4.640 0.007 0.000 0.264 20 D C 1.193 177.480 176.300 -0.022 0.000 1.263 20 D CA -0.730 53.260 54.000 -0.016 0.000 1.037 20 D CB 0.069 40.861 40.800 -0.013 0.000 1.101 20 D HN 0.670 nan 8.370 nan 0.000 0.551 21 c N -2.433 116.174 118.600 0.011 0.000 2.446 21 c HA 0.083 4.657 4.570 0.007 0.000 0.279 21 c C 2.145 176.177 174.090 -0.097 0.000 1.366 21 c CA 0.342 56.657 56.329 -0.024 0.000 1.763 21 c CB -1.365 41.151 42.510 0.009 0.000 1.929 21 c HN 0.690 nan 8.230 nan 0.000 0.509 22 E N 0.696 120.804 120.200 -0.153 0.000 2.435 22 E HA 0.236 4.590 4.350 0.007 0.000 0.195 22 E C 1.789 178.015 176.600 -0.622 0.000 1.029 22 E CA 0.613 56.801 56.400 -0.353 0.000 0.865 22 E CB -0.142 29.345 29.700 -0.356 0.000 0.833 22 E HN 0.829 nan 8.360 nan 0.000 0.510 23 G N -0.070 108.473 108.800 -0.428 0.000 2.176 23 G HA2 -0.243 3.721 3.960 0.007 0.000 0.232 23 G HA3 -0.243 3.721 3.960 0.007 0.000 0.232 23 G C -0.324 174.351 174.900 -0.376 0.000 0.986 23 G CA 0.151 45.032 45.100 -0.365 0.000 0.643 23 G HN 0.129 nan 8.290 nan 0.000 0.522 24 Y N -0.118 120.064 120.300 -0.197 0.000 2.316 24 Y HA 0.651 5.205 4.550 0.007 0.000 0.324 24 Y C 0.849 176.579 175.900 -0.282 0.000 1.267 24 Y CA -1.717 56.238 58.100 -0.242 0.000 1.311 24 Y CB 0.297 38.693 38.460 -0.108 0.000 1.267 24 Y HN 0.155 nan 8.280 nan 0.000 0.516 25 Y N 0.396 120.745 120.300 0.082 0.000 2.377 25 Y HA 0.415 4.969 4.550 0.006 0.000 0.330 25 Y C 0.520 176.357 175.900 -0.105 0.000 1.108 25 Y CA 0.052 58.131 58.100 -0.034 0.000 1.308 25 Y CB 0.606 39.062 38.460 -0.006 0.000 1.216 25 Y HN 0.475 nan 8.280 nan 0.000 0.518 26 T N 4.408 118.902 114.554 -0.100 0.000 2.843 26 T HA 0.702 5.056 4.350 0.007 0.000 0.302 26 T C -1.299 173.281 174.700 -0.201 0.000 1.232 26 T CA -0.699 61.254 62.100 -0.247 0.000 1.009 26 T CB 2.008 70.563 68.868 -0.522 0.000 1.254 26 T HN 0.586 nan 8.240 nan 0.000 0.504 27 I N -0.616 119.992 120.570 0.062 0.000 3.149 27 I HA 0.550 4.724 4.170 0.007 0.000 0.310 27 I C 0.564 176.888 176.117 0.345 0.000 1.343 27 I CA 0.294 61.771 61.300 0.295 0.000 0.955 27 I CB 1.547 39.673 38.000 0.210 0.000 1.309 27 I HN 0.916 nan 8.210 nan 0.000 0.478 28 G N 3.602 112.575 108.800 0.289 0.000 2.583 28 G HA2 -0.282 3.682 3.960 0.007 0.000 0.292 28 G HA3 -0.282 3.682 3.960 0.007 0.000 0.292 28 G C -0.205 174.802 174.900 0.179 0.000 1.203 28 G CA 0.392 45.606 45.100 0.189 0.000 0.987 28 G HN 0.752 nan 8.290 nan 0.000 0.554 29 I N 2.434 123.077 120.570 0.120 0.000 2.317 29 I HA 0.483 4.657 4.170 0.007 0.000 0.286 29 I C 1.383 177.679 176.117 0.298 0.000 1.119 29 I CA 0.638 61.939 61.300 0.003 0.000 1.228 29 I CB 0.372 38.015 38.000 -0.596 0.000 1.476 29 I HN 1.771 nan 8.210 nan 0.000 0.514 30 G N 3.290 112.316 108.800 0.377 0.000 2.225 30 G HA2 -0.347 3.617 3.960 0.007 0.000 0.267 30 G HA3 -0.347 3.617 3.960 0.007 0.000 0.267 30 G C 0.167 175.269 174.900 0.336 0.000 1.024 30 G CA 0.129 45.492 45.100 0.438 0.000 0.784 30 G HN 0.774 nan 8.290 nan 0.000 0.507 31 H N -0.545 118.646 119.070 0.200 0.000 2.864 31 H HA 0.504 5.063 4.556 0.006 0.000 0.281 31 H C 0.490 175.832 175.328 0.024 0.000 1.093 31 H CA -0.765 55.339 56.048 0.093 0.000 1.453 31 H CB 0.559 30.390 29.762 0.115 0.000 1.462 31 H HN 0.291 nan 8.280 nan 0.000 0.480 32 L N 6.423 127.362 121.223 -0.472 0.000 2.361 32 L HA 0.111 4.455 4.340 0.007 0.000 0.278 32 L C -0.051 176.602 176.870 -0.363 0.000 1.113 32 L CA 0.336 54.990 54.840 -0.309 0.000 0.849 32 L CB 0.212 42.127 42.059 -0.241 0.000 1.155 32 L HN 0.853 nan 8.230 nan 0.000 0.452 33 L N 2.994 124.150 121.223 -0.112 0.000 2.084 33 L HA 0.186 4.530 4.340 0.007 0.000 0.202 33 L C 0.780 177.628 176.870 -0.038 0.000 1.074 33 L CA 0.815 55.644 54.840 -0.018 0.000 0.757 33 L CB -0.150 41.948 42.059 0.064 0.000 0.918 33 L HN 0.746 nan 8.230 nan 0.000 0.444 34 T N -2.148 112.398 114.554 -0.014 0.000 2.977 34 T HA 0.196 4.550 4.350 0.007 0.000 0.345 34 T C -0.115 174.536 174.700 -0.081 0.000 1.562 34 T CA -0.675 61.390 62.100 -0.058 0.000 1.090 34 T CB 1.619 70.478 68.868 -0.016 0.000 1.383 34 T HN -0.047 nan 8.240 nan 0.000 0.484 35 K N 1.150 121.378 120.400 -0.288 0.000 2.148 35 K HA 0.145 4.470 4.320 0.007 0.000 0.204 35 K C 1.037 177.630 176.600 -0.010 0.000 1.050 35 K CA 0.469 56.438 56.287 -0.530 0.000 0.942 35 K CB -0.106 31.859 32.500 -0.892 0.000 0.724 35 K HN 0.428 nan 8.250 nan 0.000 0.446 36 S N 1.973 117.691 115.700 0.030 0.000 2.553 36 S HA -0.042 4.432 4.470 0.007 0.000 0.293 36 S C -1.765 172.997 174.600 0.271 0.000 1.296 36 S CA -0.615 57.652 58.200 0.111 0.000 1.046 36 S CB 0.402 63.642 63.200 0.068 0.000 0.810 36 S HN 0.180 nan 8.310 nan 0.000 0.505 37 P HA 0.103 nan 4.420 nan 0.000 0.255 37 P C -0.391 177.119 177.300 0.349 0.000 1.357 37 P CA 0.175 63.444 63.100 0.282 0.000 0.839 37 P CB -0.049 31.737 31.700 0.142 0.000 1.356 38 D N 1.093 121.647 120.400 0.258 0.000 2.500 38 D HA 0.058 4.702 4.640 0.007 0.000 0.219 38 D C 1.325 177.500 176.300 -0.208 0.000 1.137 38 D CA -0.545 53.491 54.000 0.060 0.000 0.946 38 D CB 0.276 41.085 40.800 0.014 0.000 1.022 38 D HN -0.094 nan 8.370 nan 0.000 0.518 39 L N 2.602 123.634 121.223 -0.319 0.000 2.563 39 L HA -0.146 4.198 4.340 0.007 0.000 0.230 39 L C 0.538 177.180 176.870 -0.380 0.000 1.162 39 L CA 1.590 56.011 54.840 -0.699 0.000 0.812 39 L CB -0.420 41.491 42.059 -0.246 0.000 0.935 39 L HN 0.085 nan 8.230 nan 0.000 0.451 40 N N 0.506 119.075 118.700 -0.218 0.000 2.349 40 N HA 0.144 4.889 4.740 0.007 0.000 0.180 40 N C 1.925 177.356 175.510 -0.131 0.000 1.024 40 N CA 1.409 54.379 53.050 -0.132 0.000 0.869 40 N CB -0.548 37.895 38.487 -0.072 0.000 1.022 40 N HN 0.451 nan 8.380 nan 0.000 0.433 41 A N 0.896 123.641 122.820 -0.126 0.000 1.933 41 A HA 0.041 4.365 4.320 0.007 0.000 0.218 41 A C 2.211 179.731 177.584 -0.106 0.000 1.175 41 A CA 1.864 53.847 52.037 -0.089 0.000 0.628 41 A CB -0.923 18.044 19.000 -0.057 0.000 0.814 41 A HN 0.297 nan 8.150 nan 0.000 0.444 42 A N -0.632 122.070 122.820 -0.195 0.000 1.972 42 A HA -0.128 4.196 4.320 0.007 0.000 0.219 42 A C 2.095 179.606 177.584 -0.121 0.000 1.169 42 A CA 1.792 53.721 52.037 -0.179 0.000 0.635 42 A CB -0.347 18.421 19.000 -0.387 0.000 0.810 42 A HN 0.507 nan 8.150 nan 0.000 0.446 43 K N 0.005 120.321 120.400 -0.141 0.000 2.296 43 K HA -0.069 4.255 4.320 0.007 0.000 0.200 43 K C 2.167 178.740 176.600 -0.045 0.000 1.048 43 K CA 1.210 57.447 56.287 -0.082 0.000 0.966 43 K CB -0.008 32.440 32.500 -0.087 0.000 0.754 43 K HN 0.685 nan 8.250 nan 0.000 0.466 44 S N 0.015 115.687 115.700 -0.046 0.000 2.456 44 S HA 0.028 4.502 4.470 0.007 0.000 0.224 44 S C 1.553 176.144 174.600 -0.014 0.000 1.035 44 S CA 0.086 58.270 58.200 -0.026 0.000 0.940 44 S CB 0.093 63.277 63.200 -0.027 0.000 0.799 44 S HN 0.131 nan 8.310 nan 0.000 0.508 45 E N 1.546 121.737 120.200 -0.015 0.000 2.085 45 E HA -0.090 4.264 4.350 0.007 0.000 0.194 45 E C 1.942 178.561 176.600 0.032 0.000 0.994 45 E CA 0.829 57.234 56.400 0.009 0.000 0.801 45 E CB -0.614 29.092 29.700 0.010 0.000 0.743 45 E HN 0.430 nan 8.360 nan 0.000 0.453 46 L N 1.974 123.213 121.223 0.028 0.000 1.971 46 L HA -0.224 4.120 4.340 0.007 0.000 0.215 46 L C 1.588 178.466 176.870 0.013 0.000 1.072 46 L CA 2.083 56.941 54.840 0.031 0.000 0.758 46 L CB -0.721 41.353 42.059 0.026 0.000 0.889 46 L HN -0.038 nan 8.230 nan 0.000 0.433 47 D N -0.651 119.751 120.400 0.004 0.000 2.123 47 D HA -0.238 4.406 4.640 0.007 0.000 0.196 47 D C 2.186 178.486 176.300 0.001 0.000 0.992 47 D CA 1.490 55.490 54.000 0.000 0.000 0.833 47 D CB -0.141 40.657 40.800 -0.004 0.000 0.954 47 D HN 0.373 nan 8.370 nan 0.000 0.455 48 K N 0.374 120.776 120.400 0.004 0.000 2.025 48 K HA -0.047 4.278 4.320 0.007 0.000 0.207 48 K C 2.037 178.641 176.600 0.007 0.000 1.049 48 K CA 1.175 57.465 56.287 0.005 0.000 0.933 48 K CB -0.082 32.422 32.500 0.006 0.000 0.714 48 K HN 0.049 nan 8.250 nan 0.000 0.438 49 A N 1.151 123.980 122.820 0.014 0.000 1.940 49 A HA -0.145 4.179 4.320 0.007 0.000 0.219 49 A C 1.903 179.474 177.584 -0.021 0.000 1.176 49 A CA 1.461 53.500 52.037 0.003 0.000 0.631 49 A CB -0.396 18.604 19.000 0.001 0.000 0.814 49 A HN 0.323 nan 8.150 nan 0.000 0.446 50 I N -2.178 118.382 120.570 -0.016 0.000 3.035 50 I HA 0.161 4.335 4.170 0.007 0.000 0.271 50 I C 1.785 177.897 176.117 -0.008 0.000 1.190 50 I CA 1.304 62.594 61.300 -0.017 0.000 1.472 50 I CB -1.468 36.524 38.000 -0.012 0.000 1.116 50 I HN 0.529 nan 8.210 nan 0.000 0.443 51 G N 2.715 111.512 108.800 -0.005 0.000 2.130 51 G HA2 -0.245 3.719 3.960 0.007 0.000 0.216 51 G HA3 -0.245 3.719 3.960 0.007 0.000 0.216 51 G C 0.273 175.172 174.900 -0.002 0.000 0.999 51 G CA 0.334 45.432 45.100 -0.003 0.000 0.686 51 G HN 0.614 nan 8.290 nan 0.000 0.515 52 R N -2.049 118.450 120.500 -0.002 0.000 2.716 52 R HA 0.576 4.920 4.340 0.007 0.000 0.271 52 R C -1.219 175.080 176.300 -0.001 0.000 1.028 52 R CA -1.175 54.925 56.100 -0.001 0.000 0.883 52 R CB 0.221 30.521 30.300 -0.000 0.000 1.250 52 R HN -0.032 nan 8.270 nan 0.000 0.465 53 N N 0.487 119.187 118.700 -0.001 0.000 2.401 53 N HA 0.158 4.902 4.740 0.007 0.000 0.255 53 N C -0.027 175.484 175.510 0.001 0.000 1.110 53 N CA -0.494 52.555 53.050 -0.001 0.000 0.949 53 N CB 0.881 39.367 38.487 -0.002 0.000 1.110 53 N HN 0.571 nan 8.380 nan 0.000 0.490 54 C N 1.566 120.868 119.300 0.003 0.000 2.507 54 C HA -0.009 4.455 4.460 0.007 0.000 0.280 54 C C 1.854 176.850 174.990 0.009 0.000 1.345 54 C CA 0.049 59.072 59.018 0.007 0.000 1.736 54 C CB -0.684 27.063 27.740 0.012 0.000 2.060 54 C HN 0.730 nan 8.230 nan 0.000 0.498 55 N N 1.175 119.879 118.700 0.007 0.000 2.333 55 N HA 0.093 4.837 4.740 0.007 0.000 0.178 55 N C 1.345 176.855 175.510 0.001 0.000 1.018 55 N CA 1.317 54.367 53.050 0.001 0.000 0.882 55 N CB -0.288 38.197 38.487 -0.005 0.000 0.984 55 N HN 0.493 nan 8.380 nan 0.000 0.434 56 G N -0.464 108.342 108.800 0.010 0.000 3.839 56 G HA2 0.395 4.359 3.960 0.007 0.000 0.286 56 G HA3 0.395 4.359 3.960 0.007 0.000 0.286 56 G C -0.776 174.150 174.900 0.044 0.000 1.005 56 G CA -0.139 44.974 45.100 0.020 0.000 0.824 56 G HN 0.051 nan 8.290 nan 0.000 0.489 57 V N 2.131 122.067 119.914 0.038 0.000 2.588 57 V HA 0.606 4.730 4.120 0.007 0.000 0.304 57 V C -0.162 175.954 176.094 0.037 0.000 1.042 57 V CA -0.934 61.393 62.300 0.045 0.000 0.877 57 V CB 1.754 33.598 31.823 0.035 0.000 0.996 57 V HN 0.380 nan 8.190 nan 0.000 0.425 58 I N 1.442 122.038 120.570 0.045 0.000 2.910 58 I HA 0.881 5.055 4.170 0.007 0.000 0.310 58 I C 0.459 176.593 176.117 0.028 0.000 1.043 58 I CA -0.495 60.825 61.300 0.033 0.000 1.053 58 I CB 2.424 40.445 38.000 0.035 0.000 1.242 58 I HN 0.663 nan 8.210 nan 0.000 0.452 59 T N -0.613 113.953 114.554 0.020 0.000 2.824 59 T HA 0.272 4.626 4.350 0.007 0.000 0.277 59 T C 0.796 175.507 174.700 0.018 0.000 0.975 59 T CA -0.471 61.639 62.100 0.016 0.000 0.966 59 T CB 1.507 70.381 68.868 0.011 0.000 1.054 59 T HN 0.864 nan 8.240 nan 0.000 0.533 60 K N 0.059 120.466 120.400 0.013 0.000 2.057 60 K HA -0.137 4.187 4.320 0.007 0.000 0.206 60 K C 1.646 178.258 176.600 0.019 0.000 1.050 60 K CA 1.628 57.922 56.287 0.012 0.000 0.935 60 K CB -0.343 32.160 32.500 0.004 0.000 0.715 60 K HN 0.634 nan 8.250 nan 0.000 0.439 61 D N 0.693 121.102 120.400 0.015 0.000 2.144 61 D HA -0.150 4.494 4.640 0.007 0.000 0.199 61 D C 1.656 177.970 176.300 0.023 0.000 0.984 61 D CA 1.203 55.213 54.000 0.017 0.000 0.834 61 D CB 0.100 40.905 40.800 0.009 0.000 0.955 61 D HN 0.417 nan 8.370 nan 0.000 0.465 62 E N 0.957 121.169 120.200 0.019 0.000 2.107 62 E HA -0.076 4.278 4.350 0.007 0.000 0.191 62 E C 2.195 178.810 176.600 0.024 0.000 0.982 62 E CA 0.638 57.047 56.400 0.014 0.000 0.809 62 E CB 0.001 29.705 29.700 0.006 0.000 0.756 62 E HN 0.150 nan 8.360 nan 0.000 0.459 63 A N 1.762 124.604 122.820 0.038 0.000 1.908 63 A HA -0.223 4.101 4.320 0.007 0.000 0.218 63 A C 1.940 179.595 177.584 0.117 0.000 1.181 63 A CA 1.345 53.419 52.037 0.062 0.000 0.627 63 A CB -0.284 18.744 19.000 0.046 0.000 0.818 63 A HN 0.117 nan 8.150 nan 0.000 0.445 64 E N -0.401 119.866 120.200 0.111 0.000 2.216 64 E HA -0.121 4.233 4.350 0.007 0.000 0.192 64 E C 1.892 178.604 176.600 0.187 0.000 0.988 64 E CA 0.841 57.355 56.400 0.189 0.000 0.834 64 E CB -0.164 29.605 29.700 0.116 0.000 0.772 64 E HN 0.697 nan 8.360 nan 0.000 0.479 65 K N 1.292 121.755 120.400 0.104 0.000 2.007 65 K HA -0.054 4.271 4.320 0.007 0.000 0.206 65 K C 2.323 178.976 176.600 0.089 0.000 1.047 65 K CA 0.537 56.867 56.287 0.071 0.000 0.937 65 K CB -0.036 32.482 32.500 0.029 0.000 0.718 65 K HN 0.042 nan 8.250 nan 0.000 0.438 66 L N 0.546 121.807 121.223 0.064 0.000 2.042 66 L HA -0.216 4.128 4.340 0.007 0.000 0.210 66 L C 2.507 179.525 176.870 0.245 0.000 1.076 66 L CA 1.113 55.969 54.840 0.026 0.000 0.749 66 L CB -0.507 41.446 42.059 -0.177 0.000 0.893 66 L HN 0.222 nan 8.230 nan 0.000 0.432 67 F N 1.032 121.076 119.950 0.157 0.000 2.075 67 F HA -0.242 4.291 4.527 0.009 0.000 0.297 67 F C 2.415 178.413 175.800 0.330 0.000 1.113 67 F CA 1.627 59.802 58.000 0.292 0.000 1.218 67 F CB -0.801 38.346 39.000 0.246 0.000 0.984 67 F HN 0.122 nan 8.300 nan 0.000 0.472 68 N N 0.033 118.861 118.700 0.214 0.000 2.060 68 N HA -0.266 4.478 4.740 0.007 0.000 0.195 68 N C 1.812 177.393 175.510 0.119 0.000 1.028 68 N CA 1.964 55.078 53.050 0.107 0.000 0.861 68 N CB -0.174 38.346 38.487 0.056 0.000 1.029 68 N HN 0.537 nan 8.380 nan 0.000 0.428 69 Q N 0.039 119.911 119.800 0.120 0.000 2.119 69 Q HA -0.120 4.224 4.340 0.007 0.000 0.201 69 Q C 1.164 177.227 176.000 0.106 0.000 0.972 69 Q CA 1.092 56.950 55.803 0.093 0.000 0.847 69 Q CB 0.013 28.794 28.738 0.072 0.000 0.903 69 Q HN 0.348 nan 8.270 nan 0.000 0.433 70 D N 0.031 120.533 120.400 0.170 0.000 2.183 70 D HA -0.089 4.555 4.640 0.007 0.000 0.203 70 D C 1.980 178.399 176.300 0.199 0.000 0.969 70 D CA 0.674 54.754 54.000 0.132 0.000 0.842 70 D CB -0.023 40.870 40.800 0.155 0.000 0.957 70 D HN 0.025 nan 8.370 nan 0.000 0.484 71 V N 0.986 121.054 119.914 0.255 0.000 2.261 71 V HA -0.254 3.870 4.120 0.007 0.000 0.246 71 V C 2.143 178.263 176.094 0.043 0.000 1.047 71 V CA 1.938 64.303 62.300 0.109 0.000 1.015 71 V CB -0.535 31.137 31.823 -0.253 0.000 0.642 71 V HN 0.111 nan 8.190 nan 0.000 0.446 72 D N 0.398 120.829 120.400 0.052 0.000 2.126 72 D HA -0.234 4.410 4.640 0.007 0.000 0.190 72 D C 2.072 178.376 176.300 0.006 0.000 1.001 72 D CA 1.899 55.918 54.000 0.031 0.000 0.841 72 D CB -0.224 40.602 40.800 0.045 0.000 0.949 72 D HN 0.384 nan 8.370 nan 0.000 0.446 73 A N -0.004 122.822 122.820 0.010 0.000 2.019 73 A HA 0.043 4.367 4.320 0.007 0.000 0.219 73 A C 2.283 179.844 177.584 -0.039 0.000 1.164 73 A CA 2.068 54.093 52.037 -0.020 0.000 0.644 73 A CB -0.858 18.125 19.000 -0.028 0.000 0.805 73 A HN 0.363 nan 8.150 nan 0.000 0.449 74 A N -0.717 122.094 122.820 -0.015 0.000 1.897 74 A HA 0.103 4.427 4.320 0.007 0.000 0.215 74 A C 2.198 179.740 177.584 -0.071 0.000 1.181 74 A CA 1.505 53.531 52.037 -0.019 0.000 0.620 74 A CB -0.730 18.324 19.000 0.090 0.000 0.821 74 A HN 0.323 nan 8.150 nan 0.000 0.443 75 V N -0.054 119.813 119.914 -0.080 0.000 2.307 75 V HA -0.249 3.875 4.120 0.007 0.000 0.245 75 V C 2.632 178.635 176.094 -0.152 0.000 1.045 75 V CA 2.238 64.447 62.300 -0.153 0.000 1.024 75 V CB -0.789 30.972 31.823 -0.103 0.000 0.651 75 V HN 0.514 nan 8.190 nan 0.000 0.449 76 R N 0.034 120.480 120.500 -0.090 0.000 2.083 76 R HA -0.149 4.196 4.340 0.007 0.000 0.237 76 R C 2.480 178.728 176.300 -0.087 0.000 1.137 76 R CA 1.683 57.738 56.100 -0.075 0.000 0.951 76 R CB -1.002 29.270 30.300 -0.046 0.000 0.851 76 R HN 0.600 nan 8.270 nan 0.000 0.434 77 G N 0.958 109.707 108.800 -0.085 0.000 2.469 77 G HA2 -0.271 3.693 3.960 0.007 0.000 0.219 77 G HA3 -0.271 3.693 3.960 0.007 0.000 0.219 77 G C 1.416 176.256 174.900 -0.101 0.000 1.150 77 G CA 0.979 46.028 45.100 -0.085 0.000 0.763 77 G HN 0.208 nan 8.290 nan 0.000 0.561 78 I N 0.328 120.813 120.570 -0.142 0.000 2.142 78 I HA -0.135 4.039 4.170 0.007 0.000 0.240 78 I C 2.665 178.688 176.117 -0.155 0.000 1.078 78 I CA 0.829 62.022 61.300 -0.179 0.000 1.343 78 I CB -0.204 37.590 38.000 -0.345 0.000 1.046 78 I HN 0.112 nan 8.210 nan 0.000 0.405 79 L N -0.020 121.101 121.223 -0.170 0.000 2.201 79 L HA -0.141 4.203 4.340 0.007 0.000 0.212 79 L C 2.477 179.313 176.870 -0.057 0.000 1.105 79 L CA 1.147 55.925 54.840 -0.103 0.000 0.775 79 L CB -0.496 41.508 42.059 -0.092 0.000 0.913 79 L HN 0.192 nan 8.230 nan 0.000 0.440 80 R N -0.724 119.741 120.500 -0.059 0.000 2.246 80 R HA 0.037 4.381 4.340 0.007 0.000 0.199 80 R C 0.841 177.118 176.300 -0.037 0.000 0.984 80 R CA -0.091 55.984 56.100 -0.041 0.000 1.015 80 R CB -0.053 30.222 30.300 -0.042 0.000 0.930 80 R HN 0.237 nan 8.270 nan 0.000 0.475 81 N N 0.911 119.584 118.700 -0.044 0.000 2.430 81 N HA 0.056 4.800 4.740 0.007 0.000 0.265 81 N C 0.430 175.928 175.510 -0.021 0.000 1.100 81 N CA 0.048 53.076 53.050 -0.037 0.000 0.961 81 N CB 1.599 40.058 38.487 -0.047 0.000 1.075 81 N HN 0.079 nan 8.380 nan 0.000 0.478 82 A N 4.822 127.632 122.820 -0.015 0.000 2.015 82 A HA -0.113 4.211 4.320 0.007 0.000 0.219 82 A C 1.969 179.554 177.584 0.001 0.000 1.163 82 A CA 1.236 53.270 52.037 -0.005 0.000 0.646 82 A CB -0.022 18.974 19.000 -0.006 0.000 0.806 82 A HN 0.754 nan 8.150 nan 0.000 0.448 83 K N -0.535 119.862 120.400 -0.006 0.000 2.116 83 K HA 0.128 4.452 4.320 0.007 0.000 0.203 83 K C 1.725 178.335 176.600 0.017 0.000 1.052 83 K CA 0.981 57.269 56.287 0.001 0.000 0.952 83 K CB -0.206 32.286 32.500 -0.013 0.000 0.729 83 K HN 0.447 nan 8.250 nan 0.000 0.446 84 L N 0.883 122.114 121.223 0.013 0.000 2.162 84 L HA -0.057 4.287 4.340 0.007 0.000 0.205 84 L C 2.567 179.487 176.870 0.083 0.000 1.086 84 L CA 0.830 55.694 54.840 0.040 0.000 0.778 84 L CB -0.359 41.703 42.059 0.005 0.000 0.928 84 L HN 0.142 nan 8.230 nan 0.000 0.446 85 K N 0.861 121.292 120.400 0.052 0.000 1.991 85 K HA -0.168 4.156 4.320 0.007 0.000 0.212 85 K C -0.463 176.212 176.600 0.125 0.000 1.049 85 K CA 1.821 58.157 56.287 0.081 0.000 0.932 85 K CB -0.885 31.638 32.500 0.038 0.000 0.717 85 K HN 0.143 nan 8.250 nan 0.000 0.441 86 P HA -0.136 nan 4.420 nan 0.000 0.218 86 P C 1.549 178.906 177.300 0.094 0.000 1.148 86 P CA 1.127 64.273 63.100 0.077 0.000 0.822 86 P CB -0.051 31.677 31.700 0.046 0.000 0.784 87 V N -0.685 119.294 119.914 0.108 0.000 2.270 87 V HA -0.260 3.864 4.120 0.007 0.000 0.245 87 V C 2.589 178.781 176.094 0.163 0.000 1.043 87 V CA 1.804 64.176 62.300 0.120 0.000 1.014 87 V CB -1.681 30.211 31.823 0.115 0.000 0.645 87 V HN -0.043 nan 8.190 nan 0.000 0.447 88 Y N 1.581 121.928 120.300 0.078 0.000 2.102 88 Y HA -0.320 4.232 4.550 0.004 0.000 0.280 88 Y C 2.376 178.317 175.900 0.067 0.000 1.178 88 Y CA 2.278 60.426 58.100 0.080 0.000 1.146 88 Y CB -0.377 38.116 38.460 0.056 0.000 0.968 88 Y HN 0.329 nan 8.280 nan 0.000 0.504 89 D N -1.065 119.425 120.400 0.151 0.000 2.219 89 D HA -0.139 4.505 4.640 0.007 0.000 0.205 89 D C 2.398 178.702 176.300 0.007 0.000 0.970 89 D CA 1.454 55.495 54.000 0.068 0.000 0.851 89 D CB -0.411 40.454 40.800 0.108 0.000 0.943 89 D HN 0.507 nan 8.370 nan 0.000 0.488 90 S N -0.338 115.380 115.700 0.030 0.000 2.461 90 S HA -0.020 4.454 4.470 0.007 0.000 0.228 90 S C 1.127 175.754 174.600 0.046 0.000 1.005 90 S CA -0.042 58.182 58.200 0.039 0.000 0.942 90 S CB -0.294 62.938 63.200 0.055 0.000 0.776 90 S HN 0.114 nan 8.310 nan 0.000 0.514 91 L N 3.440 124.664 121.223 0.001 0.000 2.439 91 L HA 0.229 4.573 4.340 0.007 0.000 0.269 91 L C 0.637 177.453 176.870 -0.090 0.000 1.179 91 L CA -0.631 54.208 54.840 -0.002 0.000 0.828 91 L CB 0.288 42.300 42.059 -0.078 0.000 1.106 91 L HN 0.439 nan 8.230 nan 0.000 0.467 92 D N 1.750 122.100 120.400 -0.083 0.000 2.363 92 D HA 0.045 4.689 4.640 0.007 0.000 0.240 92 D C 0.858 177.041 176.300 -0.195 0.000 1.236 92 D CA 0.005 53.929 54.000 -0.127 0.000 0.927 92 D CB 1.150 41.865 40.800 -0.142 0.000 1.150 92 D HN 0.591 nan 8.370 nan 0.000 0.458 93 A N 1.117 123.839 122.820 -0.162 0.000 1.903 93 A HA -0.181 4.143 4.320 0.007 0.000 0.219 93 A C 2.364 179.813 177.584 -0.225 0.000 1.191 93 A CA 2.112 54.058 52.037 -0.152 0.000 0.638 93 A CB -0.997 17.957 19.000 -0.076 0.000 0.823 93 A HN 0.469 nan 8.150 nan 0.000 0.451 94 V N -0.258 119.456 119.914 -0.333 0.000 2.270 94 V HA -0.239 3.885 4.120 0.007 0.000 0.245 94 V C 2.587 178.325 176.094 -0.593 0.000 1.043 94 V CA 2.143 64.086 62.300 -0.594 0.000 1.014 94 V CB -0.858 30.504 31.823 -0.769 0.000 0.645 94 V HN 0.522 nan 8.190 nan 0.000 0.447 95 R N -0.332 119.869 120.500 -0.498 0.000 2.127 95 R HA -0.086 4.258 4.340 0.007 0.000 0.238 95 R C 1.495 177.573 176.300 -0.369 0.000 1.134 95 R CA 0.720 56.532 56.100 -0.480 0.000 0.975 95 R CB -0.255 29.837 30.300 -0.347 0.000 0.865 95 R HN 0.499 nan 8.270 nan 0.000 0.447 99 A N 0.781 123.508 122.820 -0.155 0.000 1.883 99 A HA -0.019 4.305 4.320 0.007 0.000 0.217 99 A C 1.942 179.654 177.584 0.213 0.000 1.186 99 A CA 1.877 54.107 52.037 0.321 0.000 0.624 99 A CB -0.787 18.491 19.000 0.464 0.000 0.822 99 A HN 0.645 nan 8.150 nan 0.000 0.444 100 I N -0.042 120.619 120.570 0.152 0.000 2.286 100 I HA -0.247 3.927 4.170 0.007 0.000 0.248 100 I C 2.506 178.680 176.117 0.094 0.000 1.115 100 I CA 1.330 62.680 61.300 0.084 0.000 1.392 100 I CB -0.461 37.555 38.000 0.026 0.000 1.065 100 I HN 0.429 nan 8.210 nan 0.000 0.418 101 N N 1.291 120.030 118.700 0.065 0.000 2.069 101 N HA -0.273 4.471 4.740 0.007 0.000 0.191 101 N C 1.833 177.451 175.510 0.179 0.000 1.031 101 N CA 1.851 54.958 53.050 0.096 0.000 0.852 101 N CB -0.093 38.444 38.487 0.082 0.000 1.018 101 N HN 0.425 nan 8.380 nan 0.000 0.423 102 E N -0.162 120.130 120.200 0.152 0.000 2.110 102 E HA -0.094 4.260 4.350 0.007 0.000 0.193 102 E C 1.902 178.431 176.600 -0.119 0.000 0.988 102 E CA 0.823 57.208 56.400 -0.025 0.000 0.804 102 E CB 0.181 29.897 29.700 0.027 0.000 0.745 102 E HN 0.143 nan 8.360 nan 0.000 0.458 103 V N 0.644 120.562 119.914 0.007 0.000 2.548 103 V HA -0.182 3.942 4.120 0.007 0.000 0.249 103 V C 1.932 178.045 176.094 0.032 0.000 1.055 103 V CA 1.513 63.801 62.300 -0.021 0.000 1.065 103 V CB -0.542 31.276 31.823 -0.007 0.000 0.681 103 V HN 0.343 nan 8.190 nan 0.000 0.462 104 F N 0.989 120.920 119.950 -0.033 0.000 2.134 104 F HA -0.192 4.338 4.527 0.006 0.000 0.299 104 F C 2.483 178.298 175.800 0.025 0.000 1.097 104 F CA 1.879 59.886 58.000 0.012 0.000 1.264 104 F CB -0.176 38.857 39.000 0.055 0.000 1.001 104 F HN 0.163 nan 8.300 nan 0.000 0.479 105 Q N -0.576 119.413 119.800 0.315 0.000 2.016 105 Q HA -0.164 4.181 4.340 0.007 0.000 0.200 105 Q C 2.255 178.267 176.000 0.020 0.000 0.978 105 Q CA 1.807 57.743 55.803 0.222 0.000 0.833 105 Q CB -0.206 28.721 28.738 0.317 0.000 0.895 105 Q HN 0.448 nan 8.270 nan 0.000 0.427 106 M N -0.683 118.818 119.600 -0.165 0.000 2.501 106 M HA 0.152 4.636 4.480 0.007 0.000 0.261 106 M C 0.459 176.677 176.300 -0.137 0.000 1.129 106 M CA 0.552 55.726 55.300 -0.211 0.000 1.126 106 M CB 0.800 33.145 32.600 -0.425 0.000 1.359 106 M HN 0.319 nan 8.290 nan 0.000 0.471 107 G N 0.140 108.862 108.800 -0.131 0.000 2.733 107 G HA2 -0.177 3.787 3.960 0.007 0.000 0.686 107 G HA3 -0.177 3.787 3.960 0.007 0.000 0.686 107 G C 0.120 174.938 174.900 -0.137 0.000 1.373 107 G CA -0.527 44.498 45.100 -0.126 0.000 0.838 107 G HN 0.015 nan 8.290 nan 0.000 0.588 108 V N 1.274 121.115 119.914 -0.120 0.000 2.287 108 V HA -0.219 3.905 4.120 0.007 0.000 0.248 108 V C 3.136 179.144 176.094 -0.144 0.000 1.053 108 V CA 3.245 65.473 62.300 -0.120 0.000 1.027 108 V CB -1.100 30.664 31.823 -0.098 0.000 0.646 108 V HN 1.002 nan 8.190 nan 0.000 0.447 109 T N 0.204 114.679 114.554 -0.132 0.000 2.674 109 T HA -0.138 4.216 4.350 0.007 0.000 0.265 109 T C 1.910 176.493 174.700 -0.195 0.000 1.039 109 T CA 1.663 63.682 62.100 -0.135 0.000 1.150 109 T CB -0.790 68.018 68.868 -0.100 0.000 0.864 109 T HN 0.625 nan 8.240 nan 0.000 0.427 110 G N 1.120 109.795 108.800 -0.208 0.000 2.446 110 G HA2 -0.197 3.767 3.960 0.007 0.000 0.217 110 G HA3 -0.197 3.767 3.960 0.007 0.000 0.217 110 G C 1.730 176.234 174.900 -0.660 0.000 1.168 110 G CA 1.019 45.941 45.100 -0.296 0.000 0.771 110 G HN 0.431 nan 8.290 nan 0.000 0.551 111 V N 1.643 121.233 119.914 -0.539 0.000 2.332 111 V HA -0.169 3.955 4.120 0.007 0.000 0.248 111 V C 3.298 179.074 176.094 -0.531 0.000 1.055 111 V CA 2.066 64.010 62.300 -0.592 0.000 1.038 111 V CB -0.889 30.792 31.823 -0.237 0.000 0.651 111 V HN 0.480 nan 8.190 nan 0.000 0.450 112 A N 0.257 122.882 122.820 -0.325 0.000 2.121 112 A HA 0.026 4.350 4.320 0.007 0.000 0.218 112 A C 2.194 179.664 177.584 -0.191 0.000 1.154 112 A CA 1.401 53.323 52.037 -0.192 0.000 0.679 112 A CB -0.739 18.184 19.000 -0.128 0.000 0.795 112 A HN 0.566 nan 8.150 nan 0.000 0.458 113 G N -1.703 106.903 108.800 -0.322 0.000 2.813 113 G HA2 0.163 4.127 3.960 0.007 0.000 0.209 113 G HA3 0.163 4.127 3.960 0.007 0.000 0.209 113 G C 0.463 175.344 174.900 -0.031 0.000 1.150 113 G CA -0.198 44.787 45.100 -0.192 0.000 0.785 113 G HN 0.499 nan 8.290 nan 0.000 0.535 114 F N 2.625 122.573 119.950 -0.004 0.000 2.660 114 F HA 0.124 4.655 4.527 0.006 0.000 0.342 114 F C 1.992 177.784 175.800 -0.013 0.000 1.195 114 F CA -0.527 57.471 58.000 -0.003 0.000 1.300 114 F CB 0.113 39.109 39.000 -0.006 0.000 1.616 114 F HN 0.045 nan 8.300 nan 0.000 0.592 115 T N -3.101 111.544 114.554 0.151 0.000 2.849 115 T HA -0.261 4.093 4.350 0.007 0.000 0.270 115 T C 1.836 176.573 174.700 0.063 0.000 1.066 115 T CA 1.435 63.581 62.100 0.077 0.000 1.130 115 T CB -0.314 68.581 68.868 0.045 0.000 0.864 115 T HN 0.483 nan 8.240 nan 0.000 0.481 116 N N 1.710 120.453 118.700 0.073 0.000 2.142 116 N HA -0.073 4.671 4.740 0.007 0.000 0.186 116 N C 1.831 177.343 175.510 0.003 0.000 1.023 116 N CA 1.097 54.162 53.050 0.025 0.000 0.852 116 N CB -0.643 37.849 38.487 0.009 0.000 0.998 116 N HN 0.402 nan 8.380 nan 0.000 0.424 117 V N 1.890 121.816 119.914 0.020 0.000 2.446 117 V HA -0.038 4.086 4.120 0.007 0.000 0.244 117 V C 2.667 178.755 176.094 -0.010 0.000 1.039 117 V CA 0.659 62.945 62.300 -0.022 0.000 1.045 117 V CB -0.605 31.188 31.823 -0.051 0.000 0.681 117 V HN 0.145 nan 8.190 nan 0.000 0.459 118 L N 0.146 121.392 121.223 0.038 0.000 2.043 118 L HA -0.247 4.097 4.340 0.007 0.000 0.212 118 L C 2.736 179.609 176.870 0.005 0.000 1.075 118 L CA 2.193 57.051 54.840 0.030 0.000 0.752 118 L CB -0.618 41.468 42.059 0.045 0.000 0.891 118 L HN 0.322 nan 8.230 nan 0.000 0.432 119 R N 0.169 120.665 120.500 -0.007 0.000 2.073 119 R HA -0.120 4.225 4.340 0.007 0.000 0.229 119 R C 2.345 178.608 176.300 -0.062 0.000 1.120 119 R CA 1.154 57.237 56.100 -0.027 0.000 0.967 119 R CB -0.114 30.172 30.300 -0.023 0.000 0.862 119 R HN 0.223 nan 8.270 nan 0.000 0.436 120 M N 0.477 120.034 119.600 -0.071 0.000 2.117 120 M HA -0.163 4.321 4.480 0.007 0.000 0.262 120 M C 2.152 178.351 176.300 -0.168 0.000 1.065 120 M CA 1.573 56.803 55.300 -0.116 0.000 1.114 120 M CB -0.156 32.388 32.600 -0.092 0.000 1.361 120 M HN 0.199 nan 8.290 nan 0.000 0.408 121 L N -0.531 120.639 121.223 -0.089 0.000 1.994 121 L HA -0.269 4.075 4.340 0.007 0.000 0.208 121 L C 2.655 179.469 176.870 -0.094 0.000 1.071 121 L CA 1.564 56.390 54.840 -0.024 0.000 0.745 121 L CB -0.698 41.414 42.059 0.090 0.000 0.892 121 L HN 0.399 nan 8.230 nan 0.000 0.431 122 Q N -0.273 119.497 119.800 -0.050 0.000 2.170 122 Q HA -0.232 4.112 4.340 0.007 0.000 0.203 122 Q C 1.898 177.828 176.000 -0.116 0.000 0.976 122 Q CA 1.307 57.084 55.803 -0.043 0.000 0.858 122 Q CB 0.127 28.859 28.738 -0.010 0.000 0.907 122 Q HN 0.570 nan 8.270 nan 0.000 0.433 123 Q N -0.327 119.369 119.800 -0.173 0.000 2.403 123 Q HA 0.023 4.367 4.340 0.007 0.000 0.203 123 Q C -0.335 175.443 176.000 -0.371 0.000 0.932 123 Q CA 0.126 55.805 55.803 -0.207 0.000 0.945 123 Q CB 0.456 29.097 28.738 -0.162 0.000 1.045 123 Q HN 0.160 nan 8.270 nan 0.000 0.511 124 K N 0.284 120.310 120.400 -0.624 0.000 3.291 124 K HA -0.174 4.150 4.320 0.007 0.000 0.290 124 K C -0.662 175.044 176.600 -1.489 0.000 1.235 124 K CA 0.432 55.917 56.287 -1.336 0.000 0.848 124 K CB -1.061 31.008 32.500 -0.718 0.000 1.295 124 K HN 0.262 nan 8.250 nan 0.000 0.497 125 R N 0.313 120.285 120.500 -0.879 0.000 3.657 125 R HA 0.076 4.420 4.340 0.007 0.000 0.220 125 R C 0.716 176.845 176.300 -0.284 0.000 1.548 125 R CA -0.207 55.598 56.100 -0.492 0.000 1.465 125 R CB -0.219 29.924 30.300 -0.261 0.000 1.330 125 R HN 0.284 nan 8.270 nan 0.000 0.707 126 W N 0.589 121.886 121.300 -0.006 0.000 2.358 126 W HA -0.160 4.504 4.660 0.006 0.000 0.303 126 W C 1.357 177.871 176.519 -0.007 0.000 1.208 126 W CA 0.196 57.544 57.345 0.005 0.000 1.274 126 W CB 0.006 29.479 29.460 0.021 0.000 1.138 126 W HN 0.347 nan 8.180 nan 0.000 0.515 127 D N 0.465 120.981 120.400 0.192 0.000 2.104 127 D HA -0.177 4.467 4.640 0.007 0.000 0.194 127 D C 1.771 178.095 176.300 0.039 0.000 0.994 127 D CA 1.621 55.679 54.000 0.097 0.000 0.830 127 D CB -0.564 40.272 40.800 0.060 0.000 0.959 127 D HN 0.302 nan 8.370 nan 0.000 0.452 128 E N 0.375 120.579 120.200 0.007 0.000 2.072 128 E HA -0.069 4.285 4.350 0.007 0.000 0.191 128 E C 2.120 178.699 176.600 -0.035 0.000 0.985 128 E CA 0.853 57.237 56.400 -0.027 0.000 0.801 128 E CB -0.053 29.619 29.700 -0.047 0.000 0.750 128 E HN 0.194 nan 8.360 nan 0.000 0.452 129 A N 1.744 124.552 122.820 -0.019 0.000 1.865 129 A HA -0.225 4.099 4.320 0.007 0.000 0.217 129 A C 2.426 179.976 177.584 -0.057 0.000 1.191 129 A CA 2.009 54.020 52.037 -0.043 0.000 0.623 129 A CB -0.920 18.078 19.000 -0.003 0.000 0.826 129 A HN 0.311 nan 8.150 nan 0.000 0.444 130 A N -0.578 122.246 122.820 0.006 0.000 1.859 130 A HA -0.089 4.235 4.320 0.007 0.000 0.217 130 A C 2.253 179.781 177.584 -0.093 0.000 1.198 130 A CA 2.162 54.194 52.037 -0.008 0.000 0.629 130 A CB -1.264 17.763 19.000 0.045 0.000 0.830 130 A HN 0.531 nan 8.150 nan 0.000 0.446 131 V N 1.130 120.998 119.914 -0.077 0.000 2.282 131 V HA -0.348 3.776 4.120 0.007 0.000 0.249 131 V C 2.237 178.252 176.094 -0.132 0.000 1.057 131 V CA 2.353 64.592 62.300 -0.102 0.000 1.032 131 V CB -1.075 30.709 31.823 -0.064 0.000 0.645 131 V HN 0.621 nan 8.190 nan 0.000 0.447 132 N N -0.298 118.330 118.700 -0.120 0.000 2.270 132 N HA -0.039 4.705 4.740 0.007 0.000 0.181 132 N C 1.853 177.242 175.510 -0.202 0.000 1.016 132 N CA 1.051 54.017 53.050 -0.140 0.000 0.870 132 N CB -0.070 38.346 38.487 -0.119 0.000 0.979 132 N HN 0.403 nan 8.380 nan 0.000 0.431 133 L N 0.849 121.952 121.223 -0.200 0.000 2.156 133 L HA -0.021 4.323 4.340 0.007 0.000 0.208 133 L C 2.159 178.881 176.870 -0.246 0.000 1.095 133 L CA 0.374 55.102 54.840 -0.186 0.000 0.770 133 L CB -0.269 41.757 42.059 -0.055 0.000 0.914 133 L HN 0.115 nan 8.230 nan 0.000 0.439 134 A N -0.746 121.828 122.820 -0.411 0.000 2.252 134 A HA -0.082 4.242 4.320 0.007 0.000 0.207 134 A C 2.029 179.419 177.584 -0.324 0.000 1.194 134 A CA 0.843 52.401 52.037 -0.799 0.000 0.809 134 A CB -0.228 18.291 19.000 -0.803 0.000 0.814 134 A HN 0.308 nan 8.150 nan 0.000 0.482 135 K N 0.101 120.398 120.400 -0.172 0.000 2.370 135 K HA 0.073 4.398 4.320 0.007 0.000 0.194 135 K C 0.747 177.335 176.600 -0.019 0.000 1.070 135 K CA 0.497 56.743 56.287 -0.069 0.000 0.998 135 K CB 0.400 32.848 32.500 -0.085 0.000 0.911 135 K HN 0.545 nan 8.250 nan 0.000 0.533 136 S N 0.792 116.469 115.700 -0.038 0.000 2.572 136 S HA 0.008 4.482 4.470 0.007 0.000 0.267 136 S C 1.002 175.695 174.600 0.155 0.000 1.361 136 S CA -0.380 57.843 58.200 0.039 0.000 1.009 136 S CB 1.248 64.463 63.200 0.024 0.000 0.888 136 S HN 0.233 nan 8.310 nan 0.000 0.553 137 R N -0.212 120.407 120.500 0.198 0.000 2.148 137 R HA -0.113 4.231 4.340 0.007 0.000 0.227 137 R C 1.981 178.427 176.300 0.243 0.000 1.103 137 R CA 1.457 57.668 56.100 0.185 0.000 0.983 137 R CB -0.377 30.030 30.300 0.178 0.000 0.874 137 R HN 0.898 nan 8.270 nan 0.000 0.451 138 W N 0.395 121.786 121.300 0.152 0.000 2.363 138 W HA -0.250 4.414 4.660 0.007 0.000 0.296 138 W C 1.611 178.224 176.519 0.157 0.000 1.212 138 W CA 1.365 58.808 57.345 0.163 0.000 1.260 138 W CB -0.689 28.908 29.460 0.229 0.000 1.131 138 W HN 0.119 nan 8.180 nan 0.000 0.530 139 Y N 1.724 121.876 120.300 -0.247 0.000 2.153 139 Y HA -0.143 4.410 4.550 0.006 0.000 0.289 139 Y C 2.307 178.064 175.900 -0.238 0.000 1.127 139 Y CA 2.485 60.311 58.100 -0.456 0.000 1.131 139 Y CB -0.998 37.260 38.460 -0.337 0.000 0.995 139 Y HN -0.168 nan 8.280 nan 0.000 0.505 140 N N 0.233 118.905 118.700 -0.047 0.000 2.272 140 N HA -0.183 4.561 4.740 0.007 0.000 0.185 140 N C 1.595 177.028 175.510 -0.127 0.000 1.014 140 N CA 1.614 54.614 53.050 -0.085 0.000 0.870 140 N CB -0.252 38.245 38.487 0.017 0.000 0.975 140 N HN 0.585 nan 8.380 nan 0.000 0.433 141 Q N -1.416 118.325 119.800 -0.097 0.000 2.297 141 Q HA 0.170 4.514 4.340 0.007 0.000 0.203 141 Q C 0.041 175.971 176.000 -0.116 0.000 0.931 141 Q CA 0.588 56.345 55.803 -0.077 0.000 0.885 141 Q CB 0.586 29.318 28.738 -0.010 0.000 0.991 141 Q HN 0.277 nan 8.270 nan 0.000 0.498 142 c N 1.490 119.977 118.600 -0.188 0.000 3.163 142 c HA 0.293 4.868 4.570 0.007 0.000 0.228 142 c C -1.851 172.027 174.090 -0.352 0.000 1.593 142 c CA -1.057 55.162 56.329 -0.185 0.000 1.489 142 c CB 0.021 42.501 42.510 -0.050 0.000 2.294 142 c HN 0.301 nan 8.230 nan 0.000 0.508 143 P HA 0.001 nan 4.420 nan 0.000 0.236 143 P C 0.891 177.969 177.300 -0.370 0.000 1.177 143 P CA 1.363 64.090 63.100 -0.622 0.000 0.773 143 P CB 0.330 31.709 31.700 -0.535 0.000 0.878 144 D N -0.912 119.364 120.400 -0.208 0.000 2.323 144 D HA 0.047 4.691 4.640 0.007 0.000 0.218 144 D C 1.899 178.170 176.300 -0.049 0.000 0.973 144 D CA 0.516 54.450 54.000 -0.110 0.000 0.890 144 D CB 0.083 40.842 40.800 -0.069 0.000 1.011 144 D HN -0.064 nan 8.370 nan 0.000 0.499 145 R N 0.585 121.070 120.500 -0.025 0.000 2.189 145 R HA 0.070 4.415 4.340 0.007 0.000 0.218 145 R C 1.618 177.993 176.300 0.124 0.000 1.074 145 R CA 0.928 57.083 56.100 0.092 0.000 0.991 145 R CB 0.035 30.428 30.300 0.156 0.000 0.883 145 R HN 0.072 nan 8.270 nan 0.000 0.457 146 A N -0.236 122.535 122.820 -0.082 0.000 2.127 146 A HA 0.051 4.375 4.320 0.007 0.000 0.204 146 A C 1.617 179.210 177.584 0.015 0.000 1.243 146 A CA 0.238 52.148 52.037 -0.213 0.000 0.887 146 A CB 0.052 18.497 19.000 -0.925 0.000 0.933 146 A HN 0.282 nan 8.150 nan 0.000 0.479 147 K N 0.610 121.033 120.400 0.039 0.000 2.009 147 K HA -0.112 4.212 4.320 0.007 0.000 0.210 147 K C 1.810 178.470 176.600 0.101 0.000 1.049 147 K CA 1.662 58.049 56.287 0.167 0.000 0.929 147 K CB -0.416 32.122 32.500 0.062 0.000 0.714 147 K HN 0.289 nan 8.250 nan 0.000 0.440 148 R N 0.868 121.384 120.500 0.026 0.000 2.120 148 R HA -0.062 4.282 4.340 0.007 0.000 0.234 148 R C 2.300 178.697 176.300 0.160 0.000 1.123 148 R CA 1.378 57.453 56.100 -0.043 0.000 0.975 148 R CB -0.520 29.542 30.300 -0.397 0.000 0.866 148 R HN 0.101 nan 8.270 nan 0.000 0.446 149 V N 1.361 121.432 119.914 0.261 0.000 2.358 149 V HA -0.208 3.916 4.120 0.007 0.000 0.246 149 V C 2.304 178.578 176.094 0.301 0.000 1.047 149 V CA 1.409 63.901 62.300 0.320 0.000 1.035 149 V CB -0.393 31.732 31.823 0.503 0.000 0.658 149 V HN 0.239 nan 8.190 nan 0.000 0.452 150 I N 0.445 121.187 120.570 0.287 0.000 2.252 150 I HA -0.184 3.990 4.170 0.007 0.000 0.245 150 I C 2.523 178.742 176.117 0.170 0.000 1.102 150 I CA 1.795 63.244 61.300 0.250 0.000 1.385 150 I CB -1.721 36.297 38.000 0.029 0.000 1.064 150 I HN 0.324 nan 8.210 nan 0.000 0.414 151 T N 0.757 115.372 114.554 0.102 0.000 2.788 151 T HA -0.133 4.221 4.350 0.007 0.000 0.268 151 T C 1.936 176.654 174.700 0.029 0.000 1.044 151 T CA 1.921 64.053 62.100 0.053 0.000 1.139 151 T CB -0.331 68.554 68.868 0.028 0.000 0.867 151 T HN 0.362 nan 8.240 nan 0.000 0.454 152 T N 1.530 116.099 114.554 0.025 0.000 2.777 152 T HA 0.012 4.366 4.350 0.007 0.000 0.266 152 T C 1.552 176.138 174.700 -0.190 0.000 1.040 152 T CA 0.834 62.867 62.100 -0.112 0.000 1.141 152 T CB -0.456 68.325 68.868 -0.145 0.000 0.868 152 T HN 0.254 nan 8.240 nan 0.000 0.444 153 F N 1.466 121.371 119.950 -0.075 0.000 2.171 153 F HA 0.026 4.557 4.527 0.007 0.000 0.300 153 F C 2.540 178.250 175.800 -0.151 0.000 1.090 153 F CA 0.800 58.740 58.000 -0.100 0.000 1.293 153 F CB -0.326 38.704 39.000 0.050 0.000 1.013 153 F HN -0.007 nan 8.300 nan 0.000 0.486 154 R N -0.056 120.517 120.500 0.121 0.000 2.062 154 R HA -0.147 4.197 4.340 0.007 0.000 0.231 154 R C 2.222 178.463 176.300 -0.098 0.000 1.136 154 R CA 2.181 58.322 56.100 0.068 0.000 0.948 154 R CB -0.468 29.876 30.300 0.073 0.000 0.845 154 R HN 0.397 nan 8.270 nan 0.000 0.430 155 T N -3.975 110.494 114.554 -0.141 0.000 3.031 155 T HA 0.167 4.521 4.350 0.007 0.000 0.254 155 T C 1.389 175.911 174.700 -0.296 0.000 1.060 155 T CA 0.591 62.590 62.100 -0.169 0.000 1.135 155 T CB 0.227 69.036 68.868 -0.098 0.000 0.896 155 T HN 0.426 nan 8.240 nan 0.000 0.472 156 G N 2.082 110.652 108.800 -0.383 0.000 2.179 156 G HA2 -0.221 3.743 3.960 0.007 0.000 0.257 156 G HA3 -0.221 3.743 3.960 0.007 0.000 0.257 156 G C 0.224 174.897 174.900 -0.378 0.000 1.010 156 G CA 0.744 45.570 45.100 -0.457 0.000 0.736 156 G HN 1.193 nan 8.290 nan 0.000 0.513 157 T N -4.741 109.633 114.554 -0.300 0.000 2.927 157 T HA 0.583 4.937 4.350 0.007 0.000 0.286 157 T C 0.568 175.138 174.700 -0.218 0.000 1.040 157 T CA -0.521 61.443 62.100 -0.226 0.000 1.010 157 T CB 1.475 70.304 68.868 -0.065 0.000 1.177 157 T HN 0.242 nan 8.240 nan 0.000 0.546 158 W N 0.015 121.315 121.300 0.001 0.000 3.353 158 W HA 0.203 4.865 4.660 0.004 0.000 0.304 158 W C 1.028 177.607 176.519 0.100 0.000 1.273 158 W CA -0.546 56.835 57.345 0.060 0.000 1.773 158 W CB 0.165 29.643 29.460 0.029 0.000 1.095 158 W HN 0.742 nan 8.180 nan 0.000 0.676 159 D N 0.708 121.254 120.400 0.244 0.000 2.190 159 D HA -0.226 4.418 4.640 0.007 0.000 0.200 159 D C 2.214 178.589 176.300 0.124 0.000 0.992 159 D CA 1.706 55.798 54.000 0.153 0.000 0.854 159 D CB -0.545 40.301 40.800 0.077 0.000 0.936 159 D HN 0.184 nan 8.370 nan 0.000 0.462 160 A N -0.317 122.574 122.820 0.120 0.000 2.070 160 A HA -0.174 4.150 4.320 0.007 0.000 0.220 160 A C 1.319 178.787 177.584 -0.193 0.000 1.159 160 A CA 0.933 52.949 52.037 -0.037 0.000 0.656 160 A CB -0.644 18.308 19.000 -0.081 0.000 0.800 160 A HN 0.294 nan 8.150 nan 0.000 0.453 161 Y N -0.397 119.990 120.300 0.145 0.000 2.524 161 Y HA 0.191 4.746 4.550 0.008 0.000 0.266 161 Y C 1.201 177.124 175.900 0.038 0.000 1.180 161 Y CA -0.098 58.060 58.100 0.098 0.000 1.244 161 Y CB 0.315 38.850 38.460 0.125 0.000 1.125 161 Y HN 0.156 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.477 120.400 0.128 0.000 2.780 162 K HA 0.000 4.324 4.320 0.007 0.000 0.191 162 K CA 0.000 56.332 56.287 0.074 0.000 0.838 162 K CB 0.000 32.549 32.500 0.082 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543