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 2v4h_1_D DATA FIRST_RESID 9 DATA SEQUENCE HHGSDLGKKL LEAARAGQDD EVRILMANGA DVNANDRKGN TPLHLAADYD DATA SEQUENCE HLEIVEVLLK HGADVNAHDN DGSTPLHLAA LFGHLEIVEV LLKHGADVNA DATA SEQUENCE QDKFGKTAFD ISIDNGNEDL AEILQKLN 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 9 H HA 0.000 nan 4.556 nan 0.000 0.296 9 H C 0.000 175.433 175.328 0.175 0.000 0.993 9 H CA 0.000 56.103 56.048 0.093 0.000 1.023 9 H CB 0.000 29.790 29.762 0.046 0.000 1.292 10 H N 1.990 121.172 119.070 0.187 0.000 4.288 10 H HA 0.286 4.842 4.556 0.000 0.000 0.184 10 H C 0.360 175.713 175.328 0.042 0.000 1.451 10 H CA 0.593 56.694 56.048 0.087 0.000 1.364 10 H CB -0.686 29.123 29.762 0.078 0.000 1.615 10 H HN 0.808 nan 8.280 nan 0.000 0.800 11 G N 1.021 109.881 108.800 0.100 0.000 2.468 11 G HA2 -0.226 3.734 3.960 0.000 0.000 0.143 11 G HA3 -0.226 3.734 3.960 0.000 0.000 0.143 11 G C 0.040 174.941 174.900 0.003 0.000 1.065 11 G CA -0.599 44.523 45.100 0.037 0.000 0.776 11 G HN 0.330 nan 8.290 nan 0.000 0.486 12 S N 0.191 115.873 115.700 -0.030 0.000 3.829 12 S HA 0.329 4.799 4.470 0.000 0.000 0.250 12 S C 0.788 175.366 174.600 -0.037 0.000 1.263 12 S CA 0.581 58.743 58.200 -0.064 0.000 0.955 12 S CB 0.558 63.684 63.200 -0.123 0.000 1.611 12 S HN 0.549 nan 8.310 nan 0.000 0.483 13 D N 1.585 121.970 120.400 -0.024 0.000 2.520 13 D HA 0.264 4.904 4.640 0.000 0.000 0.223 13 D C 1.298 177.587 176.300 -0.018 0.000 1.186 13 D CA -0.015 53.974 54.000 -0.018 0.000 0.821 13 D CB 0.243 41.036 40.800 -0.012 0.000 1.072 13 D HN 0.363 nan 8.370 nan 0.000 0.518 14 L N -0.184 121.026 121.223 -0.022 0.000 2.007 14 L HA 0.138 4.478 4.340 0.000 0.000 0.205 14 L C 2.517 179.372 176.870 -0.026 0.000 1.073 14 L CA 1.480 56.307 54.840 -0.021 0.000 0.744 14 L CB -0.570 41.476 42.059 -0.022 0.000 0.898 14 L HN 0.205 nan 8.230 nan 0.000 0.435 15 G N -0.429 108.348 108.800 -0.039 0.000 2.507 15 G HA2 -0.325 3.635 3.960 0.000 0.000 0.221 15 G HA3 -0.325 3.635 3.960 0.000 0.000 0.221 15 G C 1.678 176.566 174.900 -0.020 0.000 1.119 15 G CA 0.978 46.056 45.100 -0.036 0.000 0.751 15 G HN 0.254 nan 8.290 nan 0.000 0.574 16 K N 0.155 120.543 120.400 -0.020 0.000 2.001 16 K HA -0.058 4.262 4.320 0.000 0.000 0.208 16 K C 2.558 179.151 176.600 -0.012 0.000 1.048 16 K CA 0.945 57.225 56.287 -0.012 0.000 0.932 16 K CB -0.060 32.433 32.500 -0.013 0.000 0.715 16 K HN 0.018 nan 8.250 nan 0.000 0.437 17 K N 0.978 121.369 120.400 -0.015 0.000 2.113 17 K HA -0.189 4.131 4.320 0.000 0.000 0.208 17 K C 2.105 178.696 176.600 -0.015 0.000 1.047 17 K CA 0.925 57.202 56.287 -0.016 0.000 0.928 17 K CB -0.455 32.035 32.500 -0.016 0.000 0.716 17 K HN 0.176 nan 8.250 nan 0.000 0.446 18 L N 1.008 122.224 121.223 -0.011 0.000 2.044 18 L HA -0.054 4.286 4.340 0.000 0.000 0.205 18 L C 2.149 179.020 176.870 0.003 0.000 1.075 18 L CA 1.261 56.098 54.840 -0.004 0.000 0.747 18 L CB -0.530 41.529 42.059 0.000 0.000 0.903 18 L HN 0.015 nan 8.230 nan 0.000 0.435 19 L N -0.379 120.850 121.223 0.009 0.000 2.042 19 L HA -0.247 4.093 4.340 0.000 0.000 0.210 19 L C 2.518 179.392 176.870 0.005 0.000 1.076 19 L CA 1.725 56.579 54.840 0.023 0.000 0.749 19 L CB -0.630 41.445 42.059 0.027 0.000 0.893 19 L HN 0.365 nan 8.230 nan 0.000 0.432 20 E N -0.377 119.815 120.200 -0.013 0.000 2.150 20 E HA -0.166 4.184 4.350 0.000 0.000 0.193 20 E C 2.235 178.805 176.600 -0.051 0.000 0.985 20 E CA 0.939 57.317 56.400 -0.036 0.000 0.814 20 E CB -0.093 29.587 29.700 -0.033 0.000 0.752 20 E HN 0.521 nan 8.360 nan 0.000 0.466 21 A N 1.105 123.902 122.820 -0.038 0.000 1.970 21 A HA 0.099 4.419 4.320 0.000 0.000 0.216 21 A C 2.300 179.853 177.584 -0.053 0.000 1.170 21 A CA 1.092 53.099 52.037 -0.051 0.000 0.645 21 A CB -0.265 18.712 19.000 -0.039 0.000 0.816 21 A HN 0.265 nan 8.150 nan 0.000 0.447 22 A N 0.182 122.995 122.820 -0.011 0.000 1.877 22 A HA -0.167 4.153 4.320 0.000 0.000 0.216 22 A C 2.258 179.891 177.584 0.082 0.000 1.186 22 A CA 1.677 53.734 52.037 0.033 0.000 0.620 22 A CB -0.541 18.502 19.000 0.072 0.000 0.822 22 A HN 0.526 nan 8.150 nan 0.000 0.443 23 R N -0.270 120.237 120.500 0.011 0.000 2.080 23 R HA -0.139 4.201 4.340 0.000 0.000 0.236 23 R C 2.217 178.448 176.300 -0.115 0.000 1.137 23 R CA 1.631 57.651 56.100 -0.133 0.000 0.943 23 R CB -0.464 29.639 30.300 -0.329 0.000 0.846 23 R HN 0.420 nan 8.270 nan 0.000 0.431 24 A N -0.454 122.286 122.820 -0.134 0.000 2.121 24 A HA 0.053 4.373 4.320 0.000 0.000 0.218 24 A C 1.597 179.065 177.584 -0.194 0.000 1.154 24 A CA 1.401 53.362 52.037 -0.125 0.000 0.679 24 A CB -0.480 18.454 19.000 -0.110 0.000 0.795 24 A HN 0.712 nan 8.150 nan 0.000 0.458 25 G N -1.859 106.688 108.800 -0.422 0.000 2.157 25 G HA2 -0.231 3.729 3.960 0.000 0.000 0.248 25 G HA3 -0.231 3.729 3.960 0.000 0.000 0.248 25 G C 0.027 174.677 174.900 -0.418 0.000 0.979 25 G CA 0.198 44.722 45.100 -0.959 0.000 0.650 25 G HN 0.515 nan 8.290 nan 0.000 0.529 26 Q N 1.066 120.726 119.800 -0.234 0.000 2.337 26 Q HA 0.255 4.595 4.340 0.000 0.000 0.255 26 Q C 0.902 176.836 176.000 -0.110 0.000 1.205 26 Q CA 1.010 56.731 55.803 -0.137 0.000 0.902 26 Q CB 0.329 29.012 28.738 -0.092 0.000 1.433 26 Q HN 0.678 nan 8.270 nan 0.000 0.471 27 D N 1.091 121.431 120.400 -0.100 0.000 2.149 27 D HA -0.139 4.501 4.640 0.000 0.000 0.201 27 D C 0.643 176.923 176.300 -0.034 0.000 0.972 27 D CA 0.689 54.651 54.000 -0.062 0.000 0.835 27 D CB 0.288 41.056 40.800 -0.053 0.000 0.966 27 D HN 0.342 nan 8.370 nan 0.000 0.476 28 D N 0.514 120.895 120.400 -0.033 0.000 2.183 28 D HA -0.085 4.555 4.640 0.000 0.000 0.203 28 D C 1.921 178.211 176.300 -0.016 0.000 0.969 28 D CA 0.575 54.564 54.000 -0.019 0.000 0.842 28 D CB -0.062 40.727 40.800 -0.018 0.000 0.957 28 D HN 0.211 nan 8.370 nan 0.000 0.484 29 E N 0.530 120.714 120.200 -0.026 0.000 2.085 29 E HA -0.119 4.231 4.350 0.000 0.000 0.194 29 E C 2.340 178.931 176.600 -0.016 0.000 0.994 29 E CA 0.527 56.913 56.400 -0.024 0.000 0.801 29 E CB -0.124 29.556 29.700 -0.034 0.000 0.743 29 E HN 0.161 nan 8.360 nan 0.000 0.453 30 V N 1.180 121.085 119.914 -0.015 0.000 2.223 30 V HA -0.283 3.837 4.120 0.000 0.000 0.244 30 V C 2.528 178.635 176.094 0.021 0.000 1.045 30 V CA 2.059 64.361 62.300 0.003 0.000 1.000 30 V CB -0.522 31.304 31.823 0.005 0.000 0.635 30 V HN 0.130 nan 8.190 nan 0.000 0.445 31 R N -0.191 120.327 120.500 0.029 0.000 2.134 31 R HA -0.218 4.122 4.340 0.000 0.000 0.248 31 R C 2.024 178.336 176.300 0.020 0.000 1.143 31 R CA 2.187 58.315 56.100 0.046 0.000 0.957 31 R CB -0.712 29.609 30.300 0.035 0.000 0.867 31 R HN 0.561 nan 8.270 nan 0.000 0.441 32 I N -0.172 120.401 120.570 0.005 0.000 2.142 32 I HA -0.315 3.855 4.170 0.000 0.000 0.240 32 I C 2.072 178.181 176.117 -0.013 0.000 1.078 32 I CA 1.339 62.636 61.300 -0.005 0.000 1.343 32 I CB -0.279 37.716 38.000 -0.008 0.000 1.046 32 I HN 0.159 nan 8.210 nan 0.000 0.405 33 L N -0.435 120.781 121.223 -0.013 0.000 2.046 33 L HA -0.238 4.102 4.340 0.000 0.000 0.208 33 L C 2.728 179.579 176.870 -0.032 0.000 1.077 33 L CA 0.997 55.827 54.840 -0.018 0.000 0.747 33 L CB -0.595 41.456 42.059 -0.013 0.000 0.896 33 L HN 0.257 nan 8.230 nan 0.000 0.432 34 M N 0.012 119.588 119.600 -0.041 0.000 2.088 34 M HA -0.258 4.222 4.480 0.000 0.000 0.256 34 M C 2.604 178.833 176.300 -0.118 0.000 1.071 34 M CA 2.271 57.505 55.300 -0.110 0.000 1.097 34 M CB -1.644 30.842 32.600 -0.189 0.000 1.315 34 M HN 0.336 nan 8.290 nan 0.000 0.406 35 A N 0.326 123.099 122.820 -0.079 0.000 2.032 35 A HA -0.169 4.151 4.320 0.000 0.000 0.221 35 A C 1.958 179.515 177.584 -0.044 0.000 1.165 35 A CA 1.664 53.666 52.037 -0.059 0.000 0.645 35 A CB -0.812 18.171 19.000 -0.028 0.000 0.807 35 A HN 0.617 nan 8.150 nan 0.000 0.453 36 N N -1.413 117.266 118.700 -0.037 0.000 2.398 36 N HA 0.121 4.861 4.740 0.000 0.000 0.188 36 N C 1.198 176.697 175.510 -0.019 0.000 1.122 36 N CA 1.004 54.041 53.050 -0.022 0.000 0.866 36 N CB 0.550 39.028 38.487 -0.015 0.000 0.970 36 N HN 0.639 nan 8.380 nan 0.000 0.462 37 G N 0.647 109.427 108.800 -0.033 0.000 2.213 37 G HA2 -0.271 3.689 3.960 0.000 0.000 0.226 37 G HA3 -0.271 3.689 3.960 0.000 0.000 0.226 37 G C 0.332 175.227 174.900 -0.009 0.000 0.992 37 G CA -0.005 45.083 45.100 -0.019 0.000 0.632 37 G HN 0.541 nan 8.290 nan 0.000 0.511 38 A N 0.423 123.232 122.820 -0.019 0.000 2.610 38 A HA 0.284 4.604 4.320 0.000 0.000 0.250 38 A C 0.484 178.059 177.584 -0.015 0.000 0.978 38 A CA 1.458 53.483 52.037 -0.021 0.000 0.827 38 A CB -0.120 18.867 19.000 -0.022 0.000 0.867 38 A HN 0.918 nan 8.150 nan 0.000 0.495 39 D N 2.768 123.153 120.400 -0.025 0.000 2.346 39 D HA 0.171 4.811 4.640 0.000 0.000 0.267 39 D C 1.133 177.439 176.300 0.010 0.000 1.320 39 D CA 0.538 54.535 54.000 -0.004 0.000 0.951 39 D CB 0.510 41.269 40.800 -0.069 0.000 1.079 39 D HN 0.295 nan 8.370 nan 0.000 0.509 40 V N 4.380 124.310 119.914 0.026 0.000 2.439 40 V HA -0.244 3.876 4.120 0.000 0.000 0.253 40 V C 0.914 177.035 176.094 0.045 0.000 1.074 40 V CA 1.618 63.941 62.300 0.039 0.000 1.076 40 V CB -0.298 31.557 31.823 0.054 0.000 0.664 40 V HN 0.600 nan 8.190 nan 0.000 0.461 41 N N 0.472 119.202 118.700 0.050 0.000 2.451 41 N HA 0.340 5.080 4.740 0.000 0.000 0.264 41 N C -0.012 175.532 175.510 0.056 0.000 1.167 41 N CA 0.583 53.668 53.050 0.059 0.000 0.898 41 N CB 0.594 39.120 38.487 0.065 0.000 1.176 41 N HN 0.509 nan 8.380 nan 0.000 0.507 42 A N 0.726 123.568 122.820 0.038 0.000 2.351 42 A HA 0.463 4.783 4.320 0.000 0.000 0.257 42 A C 0.062 177.672 177.584 0.044 0.000 1.087 42 A CA -0.193 51.854 52.037 0.016 0.000 0.798 42 A CB 0.323 19.319 19.000 -0.007 0.000 1.033 42 A HN 0.243 nan 8.150 nan 0.000 0.488 43 N N 0.724 119.442 118.700 0.031 0.000 2.399 43 N HA 0.392 5.132 4.740 0.000 0.000 0.284 43 N C -1.100 174.424 175.510 0.023 0.000 1.025 43 N CA -0.591 52.482 53.050 0.039 0.000 0.885 43 N CB 1.541 40.051 38.487 0.039 0.000 1.339 43 N HN 0.758 nan 8.380 nan 0.000 0.487 44 D N 0.216 120.631 120.400 0.025 0.000 2.369 44 D HA 0.036 4.676 4.640 0.000 0.000 0.241 44 D C 1.202 177.508 176.300 0.010 0.000 1.271 44 D CA -0.289 53.721 54.000 0.017 0.000 0.942 44 D CB 0.967 41.781 40.800 0.023 0.000 1.129 44 D HN 0.571 nan 8.370 nan 0.000 0.476 45 R N 0.480 120.985 120.500 0.009 0.000 2.081 45 R HA -0.133 4.207 4.340 0.000 0.000 0.235 45 R C 1.560 177.861 176.300 0.002 0.000 1.131 45 R CA 0.925 57.029 56.100 0.006 0.000 0.960 45 R CB -0.571 29.733 30.300 0.007 0.000 0.856 45 R HN 0.331 nan 8.270 nan 0.000 0.436 46 K N 0.498 120.900 120.400 0.003 0.000 2.589 46 K HA -0.053 4.267 4.320 0.000 0.000 0.195 46 K C 0.685 177.267 176.600 -0.031 0.000 1.040 46 K CA 0.819 57.102 56.287 -0.006 0.000 0.950 46 K CB -0.157 32.345 32.500 0.004 0.000 0.781 46 K HN 0.702 nan 8.250 nan 0.000 0.486 47 G N 1.332 110.117 108.800 -0.025 0.000 2.143 47 G HA2 -0.225 3.735 3.960 0.000 0.000 0.249 47 G HA3 -0.225 3.735 3.960 0.000 0.000 0.249 47 G C -0.073 174.775 174.900 -0.086 0.000 0.981 47 G CA -0.199 44.881 45.100 -0.033 0.000 0.665 47 G HN 0.272 nan 8.290 nan 0.000 0.528 48 N N 0.978 119.621 118.700 -0.095 0.000 2.415 48 N HA 0.476 5.216 4.740 0.000 0.000 0.248 48 N C 0.946 176.522 175.510 0.111 0.000 1.271 48 N CA 1.083 54.056 53.050 -0.127 0.000 0.913 48 N CB 0.846 39.327 38.487 -0.010 0.000 1.129 48 N HN 0.641 nan 8.380 nan 0.000 0.444 49 T N -2.736 112.062 114.554 0.408 0.000 2.938 49 T HA 0.413 4.763 4.350 0.000 0.000 0.285 49 T C -1.979 172.850 174.700 0.215 0.000 1.028 49 T CA -1.702 60.569 62.100 0.286 0.000 1.005 49 T CB 1.724 70.746 68.868 0.256 0.000 1.157 49 T HN 0.079 nan 8.240 nan 0.000 0.550 50 P HA -0.048 nan 4.420 nan 0.000 0.216 50 P C 1.651 179.017 177.300 0.109 0.000 1.150 50 P CA 0.338 63.501 63.100 0.104 0.000 0.837 50 P CB -0.046 31.695 31.700 0.068 0.000 0.786 51 L N -0.751 120.512 121.223 0.066 0.000 1.948 51 L HA -0.205 4.135 4.340 0.000 0.000 0.212 51 L C 2.194 179.091 176.870 0.045 0.000 1.074 51 L CA 2.048 56.892 54.840 0.007 0.000 0.753 51 L CB -1.759 40.246 42.059 -0.089 0.000 0.888 51 L HN 0.031 nan 8.230 nan 0.000 0.432 52 H N -1.432 117.690 119.070 0.087 0.000 2.304 52 H HA -0.293 4.263 4.556 0.000 0.000 0.287 52 H C 2.012 177.435 175.328 0.160 0.000 1.112 52 H CA 2.324 58.443 56.048 0.117 0.000 1.200 52 H CB -0.380 29.450 29.762 0.112 0.000 1.349 52 H HN 0.225 nan 8.280 nan 0.000 0.477 53 L N -0.181 121.227 121.223 0.308 0.000 2.093 53 L HA -0.067 4.273 4.340 0.000 0.000 0.208 53 L C 2.492 179.552 176.870 0.316 0.000 1.085 53 L CA 1.745 56.769 54.840 0.306 0.000 0.755 53 L CB -0.830 41.363 42.059 0.223 0.000 0.904 53 L HN 0.368 nan 8.230 nan 0.000 0.435 54 A N -1.502 121.455 122.820 0.228 0.000 2.021 54 A HA 0.136 4.456 4.320 0.000 0.000 0.216 54 A C 2.428 180.094 177.584 0.137 0.000 1.163 54 A CA 1.034 53.205 52.037 0.222 0.000 0.676 54 A CB -0.574 18.538 19.000 0.186 0.000 0.818 54 A HN 0.348 nan 8.150 nan 0.000 0.453 55 A N 0.251 123.160 122.820 0.147 0.000 1.865 55 A HA -0.240 4.080 4.320 0.000 0.000 0.217 55 A C 1.970 179.711 177.584 0.262 0.000 1.191 55 A CA 1.896 54.033 52.037 0.166 0.000 0.623 55 A CB -0.726 18.373 19.000 0.165 0.000 0.826 55 A HN 0.478 nan 8.150 nan 0.000 0.444 56 D N -1.398 119.172 120.400 0.282 0.000 2.126 56 D HA -0.189 4.451 4.640 0.000 0.000 0.190 56 D C 1.105 177.349 176.300 -0.094 0.000 1.001 56 D CA 1.504 55.645 54.000 0.235 0.000 0.841 56 D CB -0.139 40.789 40.800 0.214 0.000 0.949 56 D HN 0.562 nan 8.370 nan 0.000 0.446 57 Y N 0.242 120.504 120.300 -0.063 0.000 2.470 57 Y HA 0.107 4.657 4.550 0.000 0.000 0.284 57 Y C 0.139 175.587 175.900 -0.753 0.000 1.188 57 Y CA -0.037 57.869 58.100 -0.323 0.000 1.269 57 Y CB 0.361 38.688 38.460 -0.222 0.000 1.094 57 Y HN -0.112 nan 8.280 nan 0.000 0.518 58 D N 0.950 121.010 120.400 -0.567 0.000 2.718 58 D HA -0.219 4.421 4.640 0.000 0.000 0.242 58 D C -1.203 174.823 176.300 -0.457 0.000 1.123 58 D CA 0.517 54.057 54.000 -0.766 0.000 0.690 58 D CB -1.397 38.830 40.800 -0.955 0.000 1.059 58 D HN 0.358 nan 8.370 nan 0.000 0.429 59 H N 1.119 120.143 119.070 -0.077 0.000 2.539 59 H HA 0.174 4.730 4.556 0.000 0.000 0.247 59 H C 1.210 176.518 175.328 -0.034 0.000 1.363 59 H CA -0.682 55.345 56.048 -0.035 0.000 1.371 59 H CB 0.880 30.644 29.762 0.004 0.000 1.438 59 H HN 0.145 nan 8.280 nan 0.000 0.523 60 L N 2.990 124.252 121.223 0.066 0.000 1.943 60 L HA -0.195 4.145 4.340 0.000 0.000 0.215 60 L C 2.226 179.108 176.870 0.019 0.000 1.074 60 L CA 1.986 56.840 54.840 0.023 0.000 0.759 60 L CB -0.241 41.825 42.059 0.011 0.000 0.888 60 L HN 0.518 nan 8.230 nan 0.000 0.433 61 E N 0.003 120.213 120.200 0.018 0.000 2.110 61 E HA -0.242 4.108 4.350 0.000 0.000 0.193 61 E C 2.373 178.966 176.600 -0.010 0.000 0.988 61 E CA 1.743 58.141 56.400 -0.003 0.000 0.804 61 E CB -0.862 28.834 29.700 -0.007 0.000 0.745 61 E HN 0.632 nan 8.360 nan 0.000 0.458 62 I N 1.365 121.941 120.570 0.011 0.000 2.264 62 I HA -0.229 3.941 4.170 0.000 0.000 0.248 62 I C 2.512 178.631 176.117 0.003 0.000 1.111 62 I CA 0.971 62.278 61.300 0.011 0.000 1.382 62 I CB -0.597 37.422 38.000 0.030 0.000 1.060 62 I HN -0.025 nan 8.210 nan 0.000 0.418 63 V N 0.908 120.826 119.914 0.007 0.000 2.261 63 V HA -0.294 3.826 4.120 0.000 0.000 0.246 63 V C 2.519 178.557 176.094 -0.094 0.000 1.047 63 V CA 2.151 64.433 62.300 -0.030 0.000 1.015 63 V CB -0.679 31.130 31.823 -0.023 0.000 0.642 63 V HN 0.380 nan 8.190 nan 0.000 0.446 64 E N -0.123 120.023 120.200 -0.089 0.000 2.160 64 E HA -0.192 4.158 4.350 0.000 0.000 0.195 64 E C 2.016 178.526 176.600 -0.150 0.000 0.991 64 E CA 1.506 57.829 56.400 -0.129 0.000 0.810 64 E CB -0.121 29.543 29.700 -0.060 0.000 0.742 64 E HN 0.450 nan 8.360 nan 0.000 0.466 65 V N 0.342 120.187 119.914 -0.114 0.000 2.307 65 V HA -0.243 3.877 4.120 0.000 0.000 0.245 65 V C 2.319 178.307 176.094 -0.175 0.000 1.045 65 V CA 1.582 63.792 62.300 -0.150 0.000 1.024 65 V CB -0.458 31.328 31.823 -0.062 0.000 0.651 65 V HN 0.300 nan 8.190 nan 0.000 0.449 66 L N -0.814 120.365 121.223 -0.073 0.000 2.056 66 L HA -0.147 4.193 4.340 0.000 0.000 0.207 66 L C 2.428 179.267 176.870 -0.051 0.000 1.078 66 L CA 1.355 56.190 54.840 -0.008 0.000 0.749 66 L CB -0.470 41.590 42.059 0.002 0.000 0.901 66 L HN 0.278 nan 8.230 nan 0.000 0.433 67 L N -0.317 120.817 121.223 -0.149 0.000 1.989 67 L HA -0.275 4.065 4.340 0.000 0.000 0.211 67 L C 2.620 179.409 176.870 -0.135 0.000 1.071 67 L CA 1.534 56.245 54.840 -0.215 0.000 0.749 67 L CB -0.498 41.230 42.059 -0.552 0.000 0.890 67 L HN 0.202 nan 8.230 nan 0.000 0.431 68 K N -0.982 119.312 120.400 -0.177 0.000 2.218 68 K HA -0.173 4.147 4.320 0.000 0.000 0.205 68 K C 1.047 177.568 176.600 -0.132 0.000 1.046 68 K CA 0.939 57.129 56.287 -0.161 0.000 0.933 68 K CB -0.160 32.171 32.500 -0.282 0.000 0.728 68 K HN 0.371 nan 8.250 nan 0.000 0.454 69 H N -0.589 118.476 119.070 -0.010 0.000 2.605 69 H HA 0.152 4.708 4.556 0.000 0.000 0.308 69 H C 0.934 176.264 175.328 0.002 0.000 1.080 69 H CA 0.325 56.373 56.048 -0.001 0.000 1.119 69 H CB 0.165 29.926 29.762 -0.003 0.000 1.479 69 H HN 0.416 nan 8.280 nan 0.000 0.537 70 G N 0.630 109.490 108.800 0.099 0.000 2.166 70 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 70 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 70 G C 0.707 175.635 174.900 0.047 0.000 0.986 70 G CA 0.298 45.438 45.100 0.067 0.000 0.683 70 G HN 0.738 nan 8.290 nan 0.000 0.527 71 A N -0.051 122.791 122.820 0.037 0.000 2.531 71 A HA 0.412 4.732 4.320 0.000 0.000 0.236 71 A C 0.677 178.258 177.584 -0.006 0.000 1.062 71 A CA 0.577 52.623 52.037 0.015 0.000 0.760 71 A CB 0.309 19.308 19.000 -0.000 0.000 0.995 71 A HN 0.429 nan 8.150 nan 0.000 0.501 72 D N 1.980 122.374 120.400 -0.010 0.000 2.417 72 D HA 0.036 4.676 4.640 0.000 0.000 0.250 72 D C 0.977 177.237 176.300 -0.067 0.000 1.166 72 D CA 0.174 54.159 54.000 -0.026 0.000 0.881 72 D CB 1.307 42.096 40.800 -0.020 0.000 1.164 72 D HN 0.198 nan 8.370 nan 0.000 0.467 73 V N 4.603 124.486 119.914 -0.052 0.000 3.217 73 V HA -0.062 4.058 4.120 0.000 0.000 0.264 73 V C 0.911 176.940 176.094 -0.109 0.000 1.135 73 V CA 1.034 63.294 62.300 -0.067 0.000 1.142 73 V CB -0.294 31.522 31.823 -0.012 0.000 0.754 73 V HN 0.485 nan 8.190 nan 0.000 0.484 74 N N 0.278 118.903 118.700 -0.125 0.000 2.241 74 N HA 0.319 5.059 4.740 0.000 0.000 0.238 74 N C 0.355 175.679 175.510 -0.310 0.000 1.244 74 N CA 0.502 53.436 53.050 -0.193 0.000 0.880 74 N CB 0.914 39.322 38.487 -0.131 0.000 1.179 74 N HN 0.391 nan 8.380 nan 0.000 0.513 75 A N 0.966 123.666 122.820 -0.200 0.000 2.561 75 A HA 0.019 4.339 4.320 0.000 0.000 0.234 75 A C -0.179 177.408 177.584 0.006 0.000 1.055 75 A CA 0.614 52.605 52.037 -0.076 0.000 0.756 75 A CB 0.026 19.021 19.000 -0.009 0.000 0.986 75 A HN 0.256 nan 8.150 nan 0.000 0.505 76 H N 1.731 120.964 119.070 0.270 0.000 2.539 76 H HA 0.193 4.749 4.556 0.000 0.000 0.332 76 H C -0.139 175.261 175.328 0.120 0.000 1.031 76 H CA -0.451 55.742 56.048 0.242 0.000 1.206 76 H CB 1.333 31.162 29.762 0.112 0.000 1.446 76 H HN 0.971 nan 8.280 nan 0.000 0.496 77 D N 1.984 122.395 120.400 0.019 0.000 2.273 77 D HA -0.126 4.514 4.640 0.000 0.000 0.247 77 D C 0.710 176.993 176.300 -0.027 0.000 1.313 77 D CA -0.199 53.689 54.000 -0.186 0.000 0.974 77 D CB 0.664 41.264 40.800 -0.333 0.000 1.157 77 D HN 0.280 nan 8.370 nan 0.000 0.533 78 N N -0.307 118.364 118.700 -0.047 0.000 2.223 78 N HA -0.113 4.627 4.740 0.000 0.000 0.185 78 N C 0.700 176.175 175.510 -0.058 0.000 1.016 78 N CA 1.086 54.114 53.050 -0.036 0.000 0.863 78 N CB -0.169 38.299 38.487 -0.031 0.000 0.983 78 N HN 0.435 nan 8.380 nan 0.000 0.429 79 D N -1.303 119.062 120.400 -0.057 0.000 2.339 79 D HA 0.162 4.802 4.640 0.000 0.000 0.217 79 D C 1.180 177.407 176.300 -0.122 0.000 1.050 79 D CA 0.601 54.544 54.000 -0.095 0.000 0.856 79 D CB 0.412 41.201 40.800 -0.018 0.000 0.922 79 D HN 0.347 nan 8.370 nan 0.000 0.518 80 G N 0.995 109.756 108.800 -0.065 0.000 2.213 80 G HA2 -0.271 3.689 3.960 0.000 0.000 0.226 80 G HA3 -0.271 3.689 3.960 0.000 0.000 0.226 80 G C 0.463 175.427 174.900 0.106 0.000 0.992 80 G CA 0.149 45.214 45.100 -0.060 0.000 0.632 80 G HN 0.327 nan 8.290 nan 0.000 0.511 81 S N 1.249 116.959 115.700 0.017 0.000 2.560 81 S HA 0.527 4.997 4.470 0.000 0.000 0.284 81 S C 0.654 175.462 174.600 0.347 0.000 1.327 81 S CA 0.587 58.788 58.200 0.001 0.000 1.055 81 S CB 1.489 64.694 63.200 0.009 0.000 0.868 81 S HN 1.388 nan 8.310 nan 0.000 0.506 82 T N -1.280 113.602 114.554 0.546 0.000 2.938 82 T HA 0.513 4.863 4.350 0.000 0.000 0.285 82 T C -2.259 172.614 174.700 0.289 0.000 1.028 82 T CA -2.162 60.171 62.100 0.387 0.000 1.005 82 T CB 1.174 70.172 68.868 0.217 0.000 1.157 82 T HN 0.282 nan 8.240 nan 0.000 0.550 83 P HA -0.041 nan 4.420 nan 0.000 0.218 83 P C 1.732 179.069 177.300 0.062 0.000 1.149 83 P CA 0.366 63.477 63.100 0.018 0.000 0.817 83 P CB -0.032 31.571 31.700 -0.161 0.000 0.785 84 L N 0.330 121.557 121.223 0.006 0.000 1.955 84 L HA -0.201 4.139 4.340 0.000 0.000 0.213 84 L C 2.488 179.342 176.870 -0.028 0.000 1.072 84 L CA 2.130 56.946 54.840 -0.039 0.000 0.755 84 L CB -1.799 40.184 42.059 -0.126 0.000 0.888 84 L HN -0.044 nan 8.230 nan 0.000 0.432 85 H N -1.273 117.818 119.070 0.035 0.000 2.297 85 H HA -0.270 4.286 4.556 0.000 0.000 0.289 85 H C 2.015 177.305 175.328 -0.063 0.000 1.105 85 H CA 2.241 58.293 56.048 0.006 0.000 1.219 85 H CB -0.383 29.406 29.762 0.045 0.000 1.351 85 H HN 0.227 nan 8.280 nan 0.000 0.481 86 L N 0.149 121.442 121.223 0.115 0.000 2.042 86 L HA -0.144 4.196 4.340 0.000 0.000 0.210 86 L C 2.642 179.504 176.870 -0.013 0.000 1.076 86 L CA 1.873 56.712 54.840 -0.002 0.000 0.749 86 L CB -1.355 40.820 42.059 0.193 0.000 0.893 86 L HN 0.384 nan 8.230 nan 0.000 0.432 87 A N -1.010 121.867 122.820 0.095 0.000 1.929 87 A HA -0.030 4.290 4.320 0.000 0.000 0.216 87 A C 2.495 180.084 177.584 0.009 0.000 1.176 87 A CA 1.460 53.582 52.037 0.142 0.000 0.628 87 A CB -0.701 18.396 19.000 0.162 0.000 0.816 87 A HN 0.375 nan 8.150 nan 0.000 0.444 88 A N -0.196 122.607 122.820 -0.028 0.000 1.865 88 A HA -0.089 4.231 4.320 0.000 0.000 0.217 88 A C 2.098 179.602 177.584 -0.134 0.000 1.191 88 A CA 1.829 53.830 52.037 -0.059 0.000 0.623 88 A CB -0.741 18.228 19.000 -0.052 0.000 0.826 88 A HN 0.632 nan 8.150 nan 0.000 0.444 89 L N -1.143 119.934 121.223 -0.242 0.000 2.079 89 L HA -0.044 4.296 4.340 0.000 0.000 0.210 89 L C 1.930 178.578 176.870 -0.371 0.000 1.081 89 L CA 1.712 56.322 54.840 -0.384 0.000 0.752 89 L CB -0.884 40.778 42.059 -0.662 0.000 0.896 89 L HN 0.450 nan 8.230 nan 0.000 0.433 90 F N -0.669 119.123 119.950 -0.263 0.000 2.765 90 F HA 0.274 4.801 4.527 0.000 0.000 0.302 90 F C 1.700 177.200 175.800 -0.500 0.000 1.111 90 F CA 0.205 57.923 58.000 -0.471 0.000 1.359 90 F CB -0.097 38.438 39.000 -0.776 0.000 1.097 90 F HN 0.243 nan 8.300 nan 0.000 0.577 91 G N 0.617 109.321 108.800 -0.160 0.000 2.198 91 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 91 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 91 G C -0.232 174.684 174.900 0.026 0.000 1.042 91 G CA -0.249 44.813 45.100 -0.062 0.000 0.791 91 G HN 0.430 nan 8.290 nan 0.000 0.502 92 H N 0.547 119.657 119.070 0.066 0.000 2.745 92 H HA 0.301 4.857 4.556 0.000 0.000 0.235 92 H C 1.885 177.233 175.328 0.034 0.000 1.815 92 H CA -0.787 55.289 56.048 0.046 0.000 1.321 92 H CB 0.225 30.022 29.762 0.057 0.000 1.716 92 H HN 0.147 nan 8.280 nan 0.000 0.546 93 L N 1.154 122.457 121.223 0.133 0.000 1.997 93 L HA -0.240 4.100 4.340 0.000 0.000 0.216 93 L C 1.984 178.897 176.870 0.071 0.000 1.074 93 L CA 1.748 56.637 54.840 0.081 0.000 0.763 93 L CB -0.845 41.250 42.059 0.059 0.000 0.890 93 L HN 0.420 nan 8.230 nan 0.000 0.434 94 E N -0.441 119.798 120.200 0.065 0.000 2.031 94 E HA -0.170 4.180 4.350 0.000 0.000 0.193 94 E C 2.307 178.936 176.600 0.048 0.000 0.994 94 E CA 1.026 57.454 56.400 0.046 0.000 0.800 94 E CB -0.319 29.401 29.700 0.033 0.000 0.752 94 E HN 0.380 nan 8.360 nan 0.000 0.447 95 I N 0.602 121.203 120.570 0.051 0.000 2.185 95 I HA -0.325 3.845 4.170 0.000 0.000 0.246 95 I C 2.206 178.359 176.117 0.061 0.000 1.088 95 I CA 0.899 62.229 61.300 0.051 0.000 1.347 95 I CB -0.366 37.667 38.000 0.055 0.000 1.041 95 I HN 0.033 nan 8.210 nan 0.000 0.415 96 V N 1.037 120.995 119.914 0.074 0.000 2.233 96 V HA -0.299 3.821 4.120 0.000 0.000 0.247 96 V C 2.469 178.589 176.094 0.043 0.000 1.050 96 V CA 2.177 64.509 62.300 0.053 0.000 1.010 96 V CB -0.630 31.223 31.823 0.049 0.000 0.637 96 V HN 0.477 nan 8.190 nan 0.000 0.444 97 E N 0.177 120.404 120.200 0.045 0.000 2.097 97 E HA -0.232 4.118 4.350 0.000 0.000 0.196 97 E C 2.262 178.895 176.600 0.055 0.000 1.000 97 E CA 1.965 58.389 56.400 0.041 0.000 0.804 97 E CB -0.581 29.141 29.700 0.036 0.000 0.740 97 E HN 0.664 nan 8.360 nan 0.000 0.454 98 V N -0.231 119.724 119.914 0.068 0.000 2.453 98 V HA -0.157 3.963 4.120 0.000 0.000 0.247 98 V C 2.242 178.428 176.094 0.154 0.000 1.048 98 V CA 1.070 63.443 62.300 0.123 0.000 1.049 98 V CB -0.620 31.263 31.823 0.100 0.000 0.672 98 V HN 0.146 nan 8.190 nan 0.000 0.457 99 L N -0.410 120.858 121.223 0.074 0.000 2.012 99 L HA -0.169 4.171 4.340 0.000 0.000 0.210 99 L C 2.730 179.643 176.870 0.070 0.000 1.073 99 L CA 2.202 57.075 54.840 0.055 0.000 0.748 99 L CB -0.548 41.522 42.059 0.019 0.000 0.891 99 L HN 0.339 nan 8.230 nan 0.000 0.431 100 L N -0.551 120.701 121.223 0.048 0.000 1.994 100 L HA -0.246 4.094 4.340 0.000 0.000 0.208 100 L C 2.712 179.597 176.870 0.025 0.000 1.071 100 L CA 1.312 56.168 54.840 0.027 0.000 0.745 100 L CB -0.633 41.435 42.059 0.015 0.000 0.892 100 L HN 0.218 nan 8.230 nan 0.000 0.431 101 K N -0.372 120.046 120.400 0.030 0.000 2.077 101 K HA -0.251 4.069 4.320 0.000 0.000 0.213 101 K C 1.881 178.424 176.600 -0.096 0.000 1.051 101 K CA 1.665 57.935 56.287 -0.029 0.000 0.929 101 K CB -0.212 32.280 32.500 -0.014 0.000 0.715 101 K HN 0.461 nan 8.250 nan 0.000 0.451 102 H N -1.045 118.016 119.070 -0.015 0.000 2.553 102 H HA 0.036 4.592 4.556 0.000 0.000 0.269 102 H C 0.669 175.986 175.328 -0.019 0.000 1.011 102 H CA 0.875 56.913 56.048 -0.017 0.000 1.150 102 H CB 0.201 29.952 29.762 -0.019 0.000 1.339 102 H HN 0.591 nan 8.280 nan 0.000 0.604 103 G N 0.833 109.659 108.800 0.043 0.000 2.203 103 G HA2 -0.196 3.764 3.960 0.000 0.000 0.231 103 G HA3 -0.196 3.764 3.960 0.000 0.000 0.231 103 G C 0.298 175.206 174.900 0.014 0.000 1.058 103 G CA 0.082 45.191 45.100 0.015 0.000 0.781 103 G HN 0.621 nan 8.290 nan 0.000 0.496 104 A N -0.050 122.777 122.820 0.012 0.000 2.425 104 A HA 0.516 4.837 4.320 0.000 0.000 0.249 104 A C 0.575 178.149 177.584 -0.018 0.000 1.084 104 A CA 0.412 52.441 52.037 -0.012 0.000 0.781 104 A CB 0.447 19.435 19.000 -0.020 0.000 1.019 104 A HN 0.572 nan 8.150 nan 0.000 0.490 105 D N 2.448 122.836 120.400 -0.020 0.000 2.342 105 D HA 0.059 4.699 4.640 0.000 0.000 0.260 105 D C 1.024 177.310 176.300 -0.025 0.000 1.278 105 D CA 0.209 54.203 54.000 -0.009 0.000 0.910 105 D CB 0.967 41.777 40.800 0.018 0.000 1.079 105 D HN 0.179 nan 8.370 nan 0.000 0.496 106 V N 4.745 124.644 119.914 -0.024 0.000 2.594 106 V HA -0.166 3.954 4.120 0.000 0.000 0.253 106 V C 1.342 177.425 176.094 -0.018 0.000 1.069 106 V CA 1.474 63.754 62.300 -0.032 0.000 1.082 106 V CB -0.302 31.503 31.823 -0.030 0.000 0.680 106 V HN 0.500 nan 8.190 nan 0.000 0.469 107 N N 0.216 118.917 118.700 0.001 0.000 2.280 107 N HA 0.249 4.989 4.740 0.000 0.000 0.192 107 N C 0.554 176.104 175.510 0.067 0.000 1.109 107 N CA 0.688 53.754 53.050 0.027 0.000 0.855 107 N CB 0.195 38.692 38.487 0.016 0.000 0.974 107 N HN 0.542 nan 8.380 nan 0.000 0.482 108 A N 0.959 123.822 122.820 0.072 0.000 2.406 108 A HA 0.319 4.639 4.320 0.000 0.000 0.243 108 A C 0.139 177.895 177.584 0.287 0.000 1.082 108 A CA 0.103 52.241 52.037 0.168 0.000 0.786 108 A CB 0.224 19.330 19.000 0.178 0.000 1.029 108 A HN 0.342 nan 8.150 nan 0.000 0.495 109 Q N 0.318 120.337 119.800 0.365 0.000 2.320 109 Q HA 0.470 4.810 4.340 0.000 0.000 0.272 109 Q C -1.236 174.829 176.000 0.109 0.000 1.023 109 Q CA -0.855 55.140 55.803 0.320 0.000 0.855 109 Q CB 1.342 30.189 28.738 0.181 0.000 1.367 109 Q HN 0.740 nan 8.270 nan 0.000 0.406 110 D N 1.863 122.185 120.400 -0.129 0.000 2.181 110 D HA -0.050 4.590 4.640 0.000 0.000 0.262 110 D C 0.495 176.708 176.300 -0.145 0.000 1.222 110 D CA 0.037 53.920 54.000 -0.194 0.000 0.993 110 D CB 0.513 41.174 40.800 -0.231 0.000 1.160 110 D HN 0.646 nan 8.370 nan 0.000 0.528 111 K N -1.823 118.420 120.400 -0.260 0.000 2.393 111 K HA 0.213 4.533 4.320 0.000 0.000 0.193 111 K C 1.211 177.551 176.600 -0.435 0.000 1.026 111 K CA 0.385 56.455 56.287 -0.362 0.000 1.064 111 K CB -0.360 31.864 32.500 -0.459 0.000 0.833 111 K HN 0.241 nan 8.250 nan 0.000 0.521 112 F N 0.945 120.858 119.950 -0.062 0.000 2.743 112 F HA 0.312 4.839 4.527 0.000 0.000 0.297 112 F C 1.525 177.310 175.800 -0.025 0.000 1.131 112 F CA 0.341 58.316 58.000 -0.042 0.000 1.426 112 F CB 0.354 39.326 39.000 -0.046 0.000 1.116 112 F HN 0.290 nan 8.300 nan 0.000 0.583 113 G N -0.282 108.581 108.800 0.104 0.000 2.176 113 G HA2 -0.228 3.732 3.960 0.000 0.000 0.232 113 G HA3 -0.228 3.732 3.960 0.000 0.000 0.232 113 G C 0.162 175.135 174.900 0.122 0.000 0.986 113 G CA -0.534 44.618 45.100 0.088 0.000 0.643 113 G HN 0.084 nan 8.290 nan 0.000 0.522 114 K N 2.674 123.162 120.400 0.146 0.000 2.349 114 K HA 0.408 4.728 4.320 0.000 0.000 0.289 114 K C 1.224 177.993 176.600 0.281 0.000 1.064 114 K CA 0.552 56.933 56.287 0.158 0.000 0.947 114 K CB 0.771 33.341 32.500 0.116 0.000 1.007 114 K HN 0.616 nan 8.250 nan 0.000 0.478 115 T N -1.146 113.569 114.554 0.268 0.000 2.753 115 T HA 0.285 4.635 4.350 0.000 0.000 0.309 115 T C 1.390 176.214 174.700 0.208 0.000 1.043 115 T CA -0.098 62.178 62.100 0.292 0.000 0.964 115 T CB 0.700 69.679 68.868 0.184 0.000 1.206 115 T HN 0.418 nan 8.240 nan 0.000 0.528 116 A N -0.683 122.134 122.820 -0.005 0.000 2.123 116 A HA 0.220 4.540 4.320 0.000 0.000 0.214 116 A C 1.782 179.415 177.584 0.082 0.000 1.152 116 A CA 0.243 52.259 52.037 -0.034 0.000 0.728 116 A CB -1.015 17.884 19.000 -0.167 0.000 0.814 116 A HN 0.781 nan 8.150 nan 0.000 0.464 117 F N 1.217 121.153 119.950 -0.023 0.000 2.206 117 F HA -0.088 4.439 4.527 0.000 0.000 0.298 117 F C 1.661 177.460 175.800 -0.001 0.000 1.090 117 F CA 1.516 59.508 58.000 -0.012 0.000 1.323 117 F CB -0.054 38.942 39.000 -0.006 0.000 1.028 117 F HN 0.230 nan 8.300 nan 0.000 0.492 118 D N 0.708 121.129 120.400 0.035 0.000 2.117 118 D HA -0.185 4.455 4.640 0.000 0.000 0.197 118 D C 2.517 178.734 176.300 -0.138 0.000 0.987 118 D CA 1.782 55.732 54.000 -0.084 0.000 0.829 118 D CB -0.313 40.514 40.800 0.044 0.000 0.961 118 D HN 0.348 nan 8.370 nan 0.000 0.460 119 I N 1.564 122.097 120.570 -0.062 0.000 2.163 119 I HA -0.302 3.868 4.170 0.000 0.000 0.243 119 I C 2.704 178.740 176.117 -0.136 0.000 1.085 119 I CA 1.177 62.429 61.300 -0.081 0.000 1.347 119 I CB -0.424 37.555 38.000 -0.036 0.000 1.044 119 I HN 0.019 nan 8.210 nan 0.000 0.408 120 S N 1.901 117.508 115.700 -0.155 0.000 2.365 120 S HA -0.235 4.235 4.470 0.000 0.000 0.221 120 S C 2.055 176.518 174.600 -0.229 0.000 1.037 120 S CA 1.295 59.393 58.200 -0.170 0.000 1.060 120 S CB -1.012 62.098 63.200 -0.150 0.000 0.974 120 S HN 0.307 nan 8.310 nan 0.000 0.427 121 I N 3.008 123.340 120.570 -0.398 0.000 2.147 121 I HA -0.268 3.902 4.170 0.000 0.000 0.245 121 I C 2.122 178.118 176.117 -0.200 0.000 1.059 121 I CA 2.264 63.353 61.300 -0.353 0.000 1.320 121 I CB -1.330 36.364 38.000 -0.509 0.000 1.021 121 I HN 0.336 nan 8.210 nan 0.000 0.415 122 D N 0.435 120.730 120.400 -0.175 0.000 2.269 122 D HA -0.102 4.538 4.640 0.000 0.000 0.208 122 D C 1.734 177.971 176.300 -0.105 0.000 0.963 122 D CA 0.914 54.840 54.000 -0.124 0.000 0.864 122 D CB -0.335 40.397 40.800 -0.113 0.000 0.936 122 D HN 0.528 nan 8.370 nan 0.000 0.505 123 N N -0.545 118.089 118.700 -0.109 0.000 2.392 123 N HA 0.154 4.894 4.740 0.000 0.000 0.177 123 N C 1.112 176.576 175.510 -0.077 0.000 1.066 123 N CA 0.602 53.601 53.050 -0.085 0.000 0.895 123 N CB 0.639 39.076 38.487 -0.083 0.000 0.988 123 N HN 0.057 nan 8.380 nan 0.000 0.457 124 G N 1.440 110.183 108.800 -0.095 0.000 2.225 124 G HA2 -0.303 3.657 3.960 0.000 0.000 0.264 124 G HA3 -0.303 3.657 3.960 0.000 0.000 0.264 124 G C -0.417 174.445 174.900 -0.064 0.000 1.060 124 G CA -0.266 44.785 45.100 -0.083 0.000 0.833 124 G HN 0.383 nan 8.290 nan 0.000 0.498 125 N N 0.753 119.412 118.700 -0.069 0.000 2.421 125 N HA 0.164 4.904 4.740 0.000 0.000 0.260 125 N C 1.379 176.869 175.510 -0.034 0.000 1.173 125 N CA 0.107 53.130 53.050 -0.045 0.000 0.960 125 N CB 0.262 38.723 38.487 -0.044 0.000 1.273 125 N HN 0.562 nan 8.380 nan 0.000 0.497 126 E N 2.035 122.223 120.200 -0.020 0.000 2.070 126 E HA -0.215 4.135 4.350 0.000 0.000 0.197 126 E C 0.268 176.876 176.600 0.012 0.000 1.004 126 E CA 1.461 57.858 56.400 -0.005 0.000 0.805 126 E CB 0.324 30.024 29.700 -0.001 0.000 0.744 126 E HN 0.660 nan 8.360 nan 0.000 0.451 127 D N 0.561 120.968 120.400 0.012 0.000 2.103 127 D HA -0.151 4.489 4.640 0.000 0.000 0.199 127 D C 2.133 178.452 176.300 0.031 0.000 0.978 127 D CA 0.469 54.482 54.000 0.022 0.000 0.829 127 D CB -0.419 40.393 40.800 0.019 0.000 0.981 127 D HN 0.126 nan 8.370 nan 0.000 0.464 128 L N 1.370 122.607 121.223 0.023 0.000 2.079 128 L HA -0.115 4.225 4.340 0.000 0.000 0.210 128 L C 2.165 179.076 176.870 0.068 0.000 1.081 128 L CA 1.557 56.416 54.840 0.032 0.000 0.752 128 L CB -0.772 41.292 42.059 0.009 0.000 0.896 128 L HN -0.028 nan 8.230 nan 0.000 0.433 129 A N -0.543 122.319 122.820 0.070 0.000 1.845 129 A HA -0.240 4.080 4.320 0.000 0.000 0.215 129 A C 2.151 179.850 177.584 0.192 0.000 1.195 129 A CA 1.770 53.915 52.037 0.180 0.000 0.616 129 A CB -0.804 18.275 19.000 0.132 0.000 0.832 129 A HN 0.576 nan 8.150 nan 0.000 0.443 130 E N -0.237 120.031 120.200 0.114 0.000 2.219 130 E HA -0.206 4.144 4.350 0.000 0.000 0.198 130 E C 1.876 178.511 176.600 0.058 0.000 0.998 130 E CA 1.404 57.851 56.400 0.078 0.000 0.818 130 E CB -0.439 29.291 29.700 0.051 0.000 0.741 130 E HN 0.887 nan 8.360 nan 0.000 0.477 131 I N -1.378 119.228 120.570 0.060 0.000 2.500 131 I HA -0.135 4.035 4.170 0.000 0.000 0.252 131 I C 1.849 177.991 176.117 0.041 0.000 1.142 131 I CA 0.967 62.292 61.300 0.042 0.000 1.451 131 I CB -0.032 37.989 38.000 0.036 0.000 1.093 131 I HN 0.037 nan 8.210 nan 0.000 0.430 132 L N 0.881 122.149 121.223 0.076 0.000 2.217 132 L HA -0.081 4.259 4.340 0.000 0.000 0.211 132 L C 2.817 179.672 176.870 -0.025 0.000 1.107 132 L CA 0.760 55.638 54.840 0.064 0.000 0.783 132 L CB -0.554 41.613 42.059 0.181 0.000 0.919 132 L HN 0.365 nan 8.230 nan 0.000 0.442 133 Q N 0.290 120.074 119.800 -0.027 0.000 2.119 133 Q HA -0.189 4.151 4.340 0.000 0.000 0.201 133 Q C 1.760 177.720 176.000 -0.068 0.000 0.972 133 Q CA 0.930 56.671 55.803 -0.104 0.000 0.847 133 Q CB -0.250 28.460 28.738 -0.046 0.000 0.903 133 Q HN 0.443 nan 8.270 nan 0.000 0.433 134 K N 0.954 121.337 120.400 -0.028 0.000 2.589 134 K HA -0.031 4.289 4.320 0.000 0.000 0.195 134 K C 0.610 177.193 176.600 -0.028 0.000 1.040 134 K CA 0.380 56.654 56.287 -0.022 0.000 0.950 134 K CB -0.245 32.252 32.500 -0.006 0.000 0.781 134 K HN 0.201 nan 8.250 nan 0.000 0.486 135 L N -2.013 119.186 121.223 -0.040 0.000 2.286 135 L HA 0.347 4.687 4.340 0.000 0.000 0.265 135 L C 0.173 177.014 176.870 -0.047 0.000 1.012 135 L CA -1.275 53.543 54.840 -0.037 0.000 0.818 135 L CB 0.787 42.828 42.059 -0.031 0.000 1.337 135 L HN -0.141 nan 8.230 nan 0.000 0.438 136 N N 0.000 118.677 118.700 -0.038 0.000 1.763 136 N HA 0.000 4.740 4.740 0.000 0.000 0.220 136 N CA 0.000 53.027 53.050 -0.039 0.000 0.885 136 N CB 0.000 38.470 38.487 -0.029 0.000 1.341 136 N HN 0.000 nan 8.380 nan 0.000 0.667