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 2tps_1_A DATA FIRST_RESID 10 DATA SEQUENCE HGIRMTRISR EMMKELLSVY FIMGSNNTKA DPVTVVQKAL KGGATLYQFR DATA SEQUENCE EKGGDALTGE ARIKFAEKAQ AACREAGVPF IVNDDVELAL NLKADGIHIG DATA SEQUENCE QEDANAKEVR AAIGDMILGV SAHTMSEVKQ AEEDGADYVG LGPIYPTETK DATA SEQUENCE KDTRAVQGVS LIEAVRRQGI SIPIVGIGGI TIDNAAPVIQ AGADGVSMIS DATA SEQUENCE AISQAEDPES AARKFREEIQ TYKTGR 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 10 H HA 0.000 nan 4.556 nan 0.000 0.296 10 H C 0.000 175.340 175.328 0.020 0.000 0.993 10 H CA 0.000 56.060 56.048 0.021 0.000 1.023 10 H CB 0.000 29.780 29.762 0.031 0.000 1.292 11 G N 0.828 109.672 108.800 0.073 0.000 2.531 11 G HA2 0.493 4.454 3.960 0.002 0.000 0.281 11 G HA3 0.493 4.454 3.960 0.002 0.000 0.281 11 G C 0.318 175.253 174.900 0.059 0.000 1.382 11 G CA -0.873 44.258 45.100 0.052 0.000 1.045 11 G HN 0.399 nan 8.290 nan 0.000 0.533 12 I N 1.164 121.758 120.570 0.039 0.000 2.581 12 I HA 0.075 4.246 4.170 0.002 0.000 0.285 12 I C 0.774 176.912 176.117 0.034 0.000 1.129 12 I CA 0.174 61.496 61.300 0.036 0.000 1.397 12 I CB 0.370 38.384 38.000 0.024 0.000 1.399 12 I HN 0.229 nan 8.210 nan 0.000 0.537 13 R N 6.815 127.339 120.500 0.040 0.000 2.490 13 R HA 0.271 4.612 4.340 0.002 0.000 0.280 13 R C 0.343 176.658 176.300 0.025 0.000 1.077 13 R CA -0.364 55.758 56.100 0.036 0.000 1.065 13 R CB 1.025 31.352 30.300 0.044 0.000 1.003 13 R HN 0.588 nan 8.270 nan 0.000 0.470 14 M N 0.954 120.566 119.600 0.020 0.000 2.306 14 M HA 0.083 4.564 4.480 0.002 0.000 0.292 14 M C 0.044 176.352 176.300 0.014 0.000 1.018 14 M CA 0.302 55.611 55.300 0.015 0.000 1.007 14 M CB 0.392 32.999 32.600 0.011 0.000 1.510 14 M HN 0.657 nan 8.290 nan 0.000 0.537 15 T N -1.547 113.017 114.554 0.017 0.000 2.900 15 T HA 0.607 4.958 4.350 0.002 0.000 0.303 15 T C -0.024 174.689 174.700 0.021 0.000 1.142 15 T CA -0.968 61.142 62.100 0.016 0.000 1.007 15 T CB 2.423 71.299 68.868 0.014 0.000 1.156 15 T HN 0.015 nan 8.240 nan 0.000 0.490 16 R N 1.081 121.592 120.500 0.018 0.000 2.679 16 R HA 0.243 4.584 4.340 0.002 0.000 0.268 16 R C 0.510 176.827 176.300 0.029 0.000 1.044 16 R CA -0.476 55.637 56.100 0.022 0.000 1.105 16 R CB 0.259 30.569 30.300 0.017 0.000 0.989 16 R HN 0.798 nan 8.270 nan 0.000 0.447 17 I N 1.671 122.264 120.570 0.037 0.000 2.752 17 I HA -0.116 4.055 4.170 0.002 0.000 0.287 17 I C 0.668 176.807 176.117 0.037 0.000 1.188 17 I CA 0.446 61.772 61.300 0.044 0.000 1.427 17 I CB 0.656 38.689 38.000 0.055 0.000 1.365 17 I HN 0.703 nan 8.210 nan 0.000 0.585 18 S N 6.954 122.674 115.700 0.035 0.000 2.592 18 S HA 0.254 4.725 4.470 0.002 0.000 0.271 18 S C 1.094 175.713 174.600 0.032 0.000 1.326 18 S CA -0.518 57.699 58.200 0.029 0.000 1.024 18 S CB 1.451 64.666 63.200 0.024 0.000 0.921 18 S HN 0.762 nan 8.310 nan 0.000 0.527 19 R N 0.851 121.369 120.500 0.030 0.000 2.096 19 R HA -0.137 4.203 4.340 0.002 0.000 0.235 19 R C 2.363 178.680 176.300 0.027 0.000 1.127 19 R CA 1.755 57.875 56.100 0.032 0.000 0.968 19 R CB -0.441 29.877 30.300 0.029 0.000 0.861 19 R HN 0.948 nan 8.270 nan 0.000 0.440 20 E N 0.887 121.101 120.200 0.023 0.000 2.038 20 E HA -0.251 4.099 4.350 0.002 0.000 0.195 20 E C 2.032 178.644 176.600 0.020 0.000 1.000 20 E CA 1.357 57.769 56.400 0.020 0.000 0.803 20 E CB -0.059 29.651 29.700 0.018 0.000 0.750 20 E HN 0.216 nan 8.360 nan 0.000 0.448 21 M N -0.186 119.428 119.600 0.024 0.000 2.117 21 M HA -0.176 4.305 4.480 0.002 0.000 0.262 21 M C 2.339 178.648 176.300 0.016 0.000 1.065 21 M CA 1.345 56.663 55.300 0.030 0.000 1.114 21 M CB -0.029 32.600 32.600 0.048 0.000 1.361 21 M HN 0.269 nan 8.290 nan 0.000 0.408 22 M N 0.707 120.315 119.600 0.014 0.000 2.080 22 M HA -0.226 4.255 4.480 0.002 0.000 0.260 22 M C 1.738 178.015 176.300 -0.039 0.000 1.068 22 M CA 2.001 57.297 55.300 -0.007 0.000 1.109 22 M CB -0.263 32.360 32.600 0.038 0.000 1.342 22 M HN 0.078 nan 8.290 nan 0.000 0.405 23 K N -0.596 119.798 120.400 -0.009 0.000 2.211 23 K HA -0.129 4.192 4.320 0.002 0.000 0.203 23 K C 1.864 178.452 176.600 -0.020 0.000 1.050 23 K CA 1.458 57.738 56.287 -0.012 0.000 0.945 23 K CB -0.147 32.360 32.500 0.012 0.000 0.732 23 K HN 0.526 nan 8.250 nan 0.000 0.451 24 E N 0.817 121.009 120.200 -0.013 0.000 2.107 24 E HA -0.111 4.240 4.350 0.002 0.000 0.191 24 E C 1.916 178.495 176.600 -0.034 0.000 0.982 24 E CA 0.727 57.122 56.400 -0.008 0.000 0.809 24 E CB 0.013 29.719 29.700 0.010 0.000 0.756 24 E HN 0.210 nan 8.360 nan 0.000 0.459 25 L N 0.678 121.859 121.223 -0.071 0.000 2.201 25 L HA -0.141 4.200 4.340 0.002 0.000 0.212 25 L C 2.179 178.922 176.870 -0.213 0.000 1.105 25 L CA 0.680 55.437 54.840 -0.138 0.000 0.775 25 L CB -0.204 41.740 42.059 -0.191 0.000 0.913 25 L HN 0.181 nan 8.230 nan 0.000 0.440 26 L N -1.253 119.845 121.223 -0.208 0.000 2.465 26 L HA -0.087 4.253 4.340 0.002 0.000 0.224 26 L C 2.505 179.335 176.870 -0.067 0.000 1.145 26 L CA 0.018 54.730 54.840 -0.214 0.000 0.834 26 L CB -0.396 41.552 42.059 -0.185 0.000 0.944 26 L HN 0.184 nan 8.230 nan 0.000 0.451 27 S N -0.139 115.540 115.700 -0.034 0.000 2.389 27 S HA -0.154 4.317 4.470 0.002 0.000 0.229 27 S C 0.959 175.580 174.600 0.034 0.000 1.048 27 S CA 1.153 59.364 58.200 0.019 0.000 1.117 27 S CB -0.120 63.099 63.200 0.031 0.000 1.020 27 S HN 0.193 nan 8.310 nan 0.000 0.430 28 V N 1.756 121.688 119.914 0.030 0.000 2.327 28 V HA 0.299 4.420 4.120 0.002 0.000 0.272 28 V C -1.275 174.869 176.094 0.084 0.000 1.019 28 V CA -0.664 61.645 62.300 0.014 0.000 0.814 28 V CB 0.819 32.656 31.823 0.024 0.000 1.040 28 V HN 0.429 nan 8.190 nan 0.000 0.440 29 Y N 6.070 126.318 120.300 -0.087 0.000 2.595 29 Y HA 0.521 5.072 4.550 0.001 0.000 0.336 29 Y C -0.732 175.170 175.900 0.002 0.000 0.996 29 Y CA -2.276 55.785 58.100 -0.066 0.000 1.260 29 Y CB 0.936 39.306 38.460 -0.150 0.000 1.108 29 Y HN 0.533 nan 8.280 nan 0.000 0.509 30 F N 6.936 126.974 119.950 0.147 0.000 2.410 30 F HA 0.565 5.093 4.527 0.001 0.000 0.348 30 F C -0.855 174.933 175.800 -0.019 0.000 1.106 30 F CA -1.562 56.467 58.000 0.048 0.000 1.163 30 F CB 0.481 39.579 39.000 0.163 0.000 1.129 30 F HN 0.326 nan 8.300 nan 0.000 0.516 31 I N 7.587 127.812 120.570 -0.575 0.000 2.465 31 I HA 0.471 4.642 4.170 0.002 0.000 0.291 31 I C -0.548 175.092 176.117 -0.796 0.000 1.014 31 I CA -0.608 60.262 61.300 -0.717 0.000 1.093 31 I CB 1.886 39.548 38.000 -0.563 0.000 1.267 31 I HN 0.604 nan 8.210 nan 0.000 0.431 32 M N 3.691 122.927 119.600 -0.607 0.000 2.471 32 M HA 0.600 5.081 4.480 0.002 0.000 0.284 32 M C -1.294 174.914 176.300 -0.153 0.000 1.203 32 M CA -0.344 54.759 55.300 -0.329 0.000 0.915 32 M CB 2.763 35.191 32.600 -0.287 0.000 1.734 32 M HN 0.731 nan 8.290 nan 0.000 0.485 33 G N 0.026 108.780 108.800 -0.076 0.000 2.816 33 G HA2 0.470 4.431 3.960 0.002 0.000 0.288 33 G HA3 0.470 4.431 3.960 0.002 0.000 0.288 33 G C 0.444 175.417 174.900 0.122 0.000 1.334 33 G CA 0.036 45.147 45.100 0.018 0.000 0.978 33 G HN 0.821 nan 8.290 nan 0.000 0.493 34 S N -0.315 115.462 115.700 0.128 0.000 2.423 34 S HA -0.144 4.327 4.470 0.002 0.000 0.231 34 S C 1.585 176.165 174.600 -0.032 0.000 1.014 34 S CA 1.577 59.742 58.200 -0.058 0.000 0.965 34 S CB -0.283 62.770 63.200 -0.244 0.000 0.785 34 S HN 0.647 nan 8.310 nan 0.000 0.495 35 N N 1.481 120.173 118.700 -0.013 0.000 2.383 35 N HA 0.065 4.806 4.740 0.002 0.000 0.192 35 N C 0.208 175.717 175.510 -0.002 0.000 1.141 35 N CA 0.257 53.299 53.050 -0.013 0.000 0.851 35 N CB -1.061 37.416 38.487 -0.016 0.000 0.976 35 N HN 0.630 nan 8.380 nan 0.000 0.465 36 N N -1.225 117.482 118.700 0.012 0.000 2.236 36 N HA 0.031 4.772 4.740 0.002 0.000 0.196 36 N C -0.524 175.020 175.510 0.057 0.000 1.114 36 N CA 0.070 53.137 53.050 0.028 0.000 0.859 36 N CB 0.732 39.233 38.487 0.024 0.000 0.982 36 N HN 0.093 nan 8.380 nan 0.000 0.493 37 T N -0.509 114.074 114.554 0.050 0.000 2.894 37 T HA 0.184 4.535 4.350 0.002 0.000 0.309 37 T C -0.015 174.701 174.700 0.028 0.000 1.208 37 T CA -0.775 61.358 62.100 0.056 0.000 1.016 37 T CB 1.365 70.286 68.868 0.089 0.000 1.192 37 T HN 0.138 nan 8.240 nan 0.000 0.491 38 K N 1.870 122.285 120.400 0.025 0.000 2.400 38 K HA 0.582 4.903 4.320 0.002 0.000 0.194 38 K C 0.853 177.459 176.600 0.010 0.000 1.033 38 K CA -0.034 56.260 56.287 0.012 0.000 1.021 38 K CB 0.269 32.776 32.500 0.011 0.000 0.808 38 K HN 0.446 nan 8.250 nan 0.000 0.505 39 A N 1.611 124.443 122.820 0.020 0.000 2.257 39 A HA 0.159 4.480 4.320 0.002 0.000 0.290 39 A C -0.866 176.722 177.584 0.008 0.000 1.201 39 A CA -0.412 51.636 52.037 0.018 0.000 0.863 39 A CB 0.152 19.170 19.000 0.031 0.000 1.256 39 A HN 0.371 nan 8.150 nan 0.000 0.506 40 D N -0.670 119.735 120.400 0.008 0.000 2.371 40 D HA 0.315 4.956 4.640 0.002 0.000 0.256 40 D C -1.777 174.531 176.300 0.013 0.000 1.193 40 D CA -1.248 52.748 54.000 -0.006 0.000 0.881 40 D CB 0.897 41.699 40.800 0.003 0.000 1.143 40 D HN 0.043 nan 8.370 nan 0.000 0.473 41 P HA -0.168 nan 4.420 nan 0.000 0.215 41 P C 1.449 178.855 177.300 0.178 0.000 1.157 41 P CA 0.541 63.663 63.100 0.037 0.000 0.868 41 P CB 0.208 31.774 31.700 -0.222 0.000 0.788 42 V N -0.564 119.458 119.914 0.181 0.000 2.490 42 V HA -0.224 3.897 4.120 0.002 0.000 0.250 42 V C 2.266 178.435 176.094 0.124 0.000 1.061 42 V CA 2.388 64.821 62.300 0.221 0.000 1.064 42 V CB -1.798 30.145 31.823 0.199 0.000 0.670 42 V HN 0.212 nan 8.190 nan 0.000 0.461 43 T N 0.043 114.650 114.554 0.087 0.000 2.746 43 T HA -0.167 4.184 4.350 0.002 0.000 0.267 43 T C 1.960 176.703 174.700 0.071 0.000 1.039 43 T CA 1.656 63.793 62.100 0.062 0.000 1.142 43 T CB -0.215 68.678 68.868 0.042 0.000 0.866 43 T HN 0.317 nan 8.240 nan 0.000 0.444 44 V N 1.220 121.196 119.914 0.104 0.000 2.343 44 V HA -0.148 3.973 4.120 0.002 0.000 0.247 44 V C 2.664 178.855 176.094 0.162 0.000 1.051 44 V CA 1.297 63.674 62.300 0.128 0.000 1.036 44 V CB -0.737 31.194 31.823 0.180 0.000 0.654 44 V HN 0.318 nan 8.190 nan 0.000 0.451 45 V N -0.414 119.621 119.914 0.202 0.000 2.295 45 V HA -0.338 3.783 4.120 0.002 0.000 0.246 45 V C 2.470 178.598 176.094 0.056 0.000 1.049 45 V CA 2.140 64.532 62.300 0.152 0.000 1.024 45 V CB -0.775 31.015 31.823 -0.055 0.000 0.648 45 V HN 0.576 nan 8.190 nan 0.000 0.447 46 Q N -0.195 119.630 119.800 0.040 0.000 2.061 46 Q HA -0.259 4.082 4.340 0.002 0.000 0.204 46 Q C 2.369 178.379 176.000 0.016 0.000 0.984 46 Q CA 1.826 57.642 55.803 0.022 0.000 0.846 46 Q CB -0.232 28.521 28.738 0.025 0.000 0.902 46 Q HN 0.609 nan 8.270 nan 0.000 0.421 47 K N 0.210 120.618 120.400 0.014 0.000 2.057 47 K HA -0.091 4.230 4.320 0.002 0.000 0.206 47 K C 2.134 178.712 176.600 -0.036 0.000 1.050 47 K CA 1.051 57.335 56.287 -0.006 0.000 0.935 47 K CB -0.183 32.313 32.500 -0.007 0.000 0.715 47 K HN 0.143 nan 8.250 nan 0.000 0.439 48 A N 1.527 124.299 122.820 -0.080 0.000 1.908 48 A HA -0.160 4.161 4.320 0.002 0.000 0.218 48 A C 2.140 179.700 177.584 -0.041 0.000 1.181 48 A CA 1.372 53.310 52.037 -0.165 0.000 0.627 48 A CB -0.710 18.021 19.000 -0.449 0.000 0.818 48 A HN 0.158 nan 8.150 nan 0.000 0.445 49 L N -0.711 120.523 121.223 0.018 0.000 2.046 49 L HA -0.193 4.147 4.340 0.002 0.000 0.208 49 L C 2.639 179.526 176.870 0.028 0.000 1.077 49 L CA 1.928 56.795 54.840 0.045 0.000 0.747 49 L CB -0.419 41.668 42.059 0.047 0.000 0.896 49 L HN 0.484 nan 8.230 nan 0.000 0.432 50 K N 0.331 120.740 120.400 0.016 0.000 2.097 50 K HA -0.152 4.169 4.320 0.002 0.000 0.206 50 K C 2.008 178.616 176.600 0.014 0.000 1.049 50 K CA 1.465 57.761 56.287 0.014 0.000 0.933 50 K CB -0.273 32.232 32.500 0.009 0.000 0.717 50 K HN 0.325 nan 8.250 nan 0.000 0.442 51 G N -0.704 108.099 108.800 0.006 0.000 2.421 51 G HA2 -0.024 3.937 3.960 0.002 0.000 0.217 51 G HA3 -0.024 3.937 3.960 0.002 0.000 0.217 51 G C 0.930 175.847 174.900 0.027 0.000 1.143 51 G CA 0.821 45.928 45.100 0.012 0.000 0.784 51 G HN 0.556 nan 8.290 nan 0.000 0.541 52 G N -1.742 107.077 108.800 0.031 0.000 2.789 52 G HA2 0.328 4.289 3.960 0.002 0.000 0.218 52 G HA3 0.328 4.289 3.960 0.002 0.000 0.218 52 G C 0.306 175.239 174.900 0.056 0.000 0.980 52 G CA 0.121 45.248 45.100 0.046 0.000 0.848 52 G HN 1.008 nan 8.290 nan 0.000 0.591 53 A N 0.802 123.655 122.820 0.055 0.000 2.540 53 A HA 0.543 4.864 4.320 0.002 0.000 0.239 53 A C 1.609 179.246 177.584 0.089 0.000 1.061 53 A CA 1.598 53.687 52.037 0.086 0.000 0.758 53 A CB 0.272 19.361 19.000 0.148 0.000 0.991 53 A HN 1.305 nan 8.150 nan 0.000 0.502 54 T N -0.356 114.239 114.554 0.068 0.000 3.022 54 T HA 0.431 4.782 4.350 0.002 0.000 0.250 54 T C 0.093 174.781 174.700 -0.019 0.000 1.060 54 T CA 0.350 62.466 62.100 0.026 0.000 1.013 54 T CB -0.176 68.692 68.868 -0.000 0.000 0.982 54 T HN 0.675 nan 8.240 nan 0.000 0.508 55 L N 0.259 121.488 121.223 0.011 0.000 2.556 55 L HA 0.625 4.966 4.340 0.002 0.000 0.257 55 L C -2.214 174.780 176.870 0.207 0.000 0.955 55 L CA -1.353 53.443 54.840 -0.074 0.000 0.850 55 L CB 2.271 44.014 42.059 -0.527 0.000 1.398 55 L HN 0.308 nan 8.230 nan 0.000 0.412 56 Y N 2.739 123.104 120.300 0.108 0.000 2.442 56 Y HA 0.638 5.189 4.550 0.001 0.000 0.344 56 Y C -1.138 174.830 175.900 0.113 0.000 0.976 56 Y CA -0.363 57.843 58.100 0.177 0.000 1.040 56 Y CB 1.721 40.294 38.460 0.190 0.000 1.228 56 Y HN 0.712 nan 8.280 nan 0.000 0.451 57 Q N 6.527 125.770 119.800 -0.929 0.000 2.333 57 Q HA 0.299 4.640 4.340 0.002 0.000 0.268 57 Q C -1.841 173.413 176.000 -1.243 0.000 1.007 57 Q CA -0.965 54.334 55.803 -0.839 0.000 0.810 57 Q CB 1.184 29.636 28.738 -0.476 0.000 1.264 57 Q HN 0.763 nan 8.270 nan 0.000 0.452 58 F N 4.677 124.017 119.950 -1.016 0.000 2.438 58 F HA 0.300 4.828 4.527 0.001 0.000 0.360 58 F C -0.488 175.095 175.800 -0.361 0.000 1.118 58 F CA -0.118 57.554 58.000 -0.545 0.000 1.164 58 F CB 0.409 39.171 39.000 -0.396 0.000 1.131 58 F HN 0.472 nan 8.300 nan 0.000 0.527 59 R N 5.450 125.534 120.500 -0.693 0.000 2.472 59 R HA 0.260 4.601 4.340 0.002 0.000 0.294 59 R C -1.459 174.536 176.300 -0.509 0.000 1.243 59 R CA -0.494 55.307 56.100 -0.497 0.000 1.023 59 R CB 0.679 30.761 30.300 -0.363 0.000 1.157 59 R HN 0.648 nan 8.270 nan 0.000 0.530 60 E N 4.894 124.784 120.200 -0.518 0.000 2.437 60 E HA 0.233 4.584 4.350 0.002 0.000 0.238 60 E C -1.667 174.854 176.600 -0.131 0.000 0.969 60 E CA -0.489 55.713 56.400 -0.329 0.000 0.759 60 E CB 0.592 30.035 29.700 -0.428 0.000 1.283 60 E HN 0.577 nan 8.360 nan 0.000 0.416 61 K N 2.001 122.343 120.400 -0.095 0.000 2.568 61 K HA 0.736 5.057 4.320 0.002 0.000 0.273 61 K C 0.335 176.910 176.600 -0.041 0.000 0.951 61 K CA -0.649 55.605 56.287 -0.055 0.000 0.854 61 K CB 1.126 33.590 32.500 -0.061 0.000 1.424 61 K HN 0.518 nan 8.250 nan 0.000 0.427 62 G N 1.187 109.972 108.800 -0.025 0.000 2.547 62 G HA2 -0.122 3.839 3.960 0.002 0.000 0.271 62 G HA3 -0.122 3.839 3.960 0.002 0.000 0.271 62 G C 0.747 175.638 174.900 -0.015 0.000 1.209 62 G CA 0.738 45.826 45.100 -0.020 0.000 0.959 62 G HN 1.603 nan 8.290 nan 0.000 0.563 63 G N 0.353 109.143 108.800 -0.016 0.000 2.668 63 G HA2 -0.143 3.818 3.960 0.002 0.000 0.838 63 G HA3 -0.143 3.818 3.960 0.002 0.000 0.838 63 G C 0.741 175.637 174.900 -0.008 0.000 1.199 63 G CA 2.068 47.160 45.100 -0.012 0.000 0.869 63 G HN 2.196 nan 8.290 nan 0.000 0.699 64 D N 0.694 121.089 120.400 -0.008 0.000 3.058 64 D HA 0.563 5.204 4.640 0.002 0.000 0.272 64 D C 0.780 177.078 176.300 -0.003 0.000 1.350 64 D CA 0.601 54.598 54.000 -0.005 0.000 0.863 64 D CB -0.338 40.458 40.800 -0.007 0.000 1.064 64 D HN 0.658 nan 8.370 nan 0.000 0.488 65 A N 0.654 123.475 122.820 0.001 0.000 2.346 65 A HA 0.470 4.791 4.320 0.002 0.000 0.252 65 A C 0.388 177.991 177.584 0.033 0.000 1.089 65 A CA -0.503 51.541 52.037 0.012 0.000 0.797 65 A CB 0.339 19.342 19.000 0.005 0.000 1.047 65 A HN 0.490 nan 8.150 nan 0.000 0.494 66 L N 0.736 121.999 121.223 0.066 0.000 2.452 66 L HA 0.387 4.728 4.340 0.002 0.000 0.267 66 L C 0.960 177.893 176.870 0.106 0.000 1.188 66 L CA 0.055 54.950 54.840 0.093 0.000 0.821 66 L CB 0.628 42.780 42.059 0.155 0.000 1.102 66 L HN 0.970 nan 8.230 nan 0.000 0.470 67 T N -1.421 113.188 114.554 0.092 0.000 2.838 67 T HA 0.757 5.108 4.350 0.002 0.000 0.292 67 T C 0.187 174.938 174.700 0.086 0.000 1.113 67 T CA -0.179 61.971 62.100 0.084 0.000 1.008 67 T CB 1.681 70.582 68.868 0.055 0.000 1.259 67 T HN 1.055 nan 8.240 nan 0.000 0.520 68 G N 0.931 109.776 108.800 0.075 0.000 2.575 68 G HA2 -0.271 3.690 3.960 0.002 0.000 0.267 68 G HA3 -0.271 3.690 3.960 0.002 0.000 0.267 68 G C 0.544 175.489 174.900 0.075 0.000 1.264 68 G CA 0.704 45.842 45.100 0.064 0.000 0.935 68 G HN 0.968 nan 8.290 nan 0.000 0.568 69 E N 0.063 120.300 120.200 0.060 0.000 2.085 69 E HA -0.029 4.322 4.350 0.002 0.000 0.194 69 E C 3.031 179.679 176.600 0.080 0.000 0.994 69 E CA 1.772 58.207 56.400 0.059 0.000 0.801 69 E CB -0.293 29.432 29.700 0.043 0.000 0.743 69 E HN 0.840 nan 8.360 nan 0.000 0.453 70 A N 1.598 124.470 122.820 0.087 0.000 1.908 70 A HA -0.250 4.071 4.320 0.002 0.000 0.218 70 A C 2.140 179.836 177.584 0.187 0.000 1.181 70 A CA 1.799 53.903 52.037 0.111 0.000 0.627 70 A CB -0.525 18.527 19.000 0.086 0.000 0.818 70 A HN 0.136 nan 8.150 nan 0.000 0.445 71 R N -0.256 120.366 120.500 0.203 0.000 2.075 71 R HA -0.057 4.284 4.340 0.002 0.000 0.232 71 R C 1.905 178.369 176.300 0.273 0.000 1.126 71 R CA 1.661 57.953 56.100 0.320 0.000 0.963 71 R CB -0.400 30.061 30.300 0.268 0.000 0.858 71 R HN 0.546 nan 8.270 nan 0.000 0.435 72 I N 0.966 121.624 120.570 0.146 0.000 2.226 72 I HA -0.263 3.908 4.170 0.002 0.000 0.245 72 I C 2.211 178.343 176.117 0.026 0.000 1.100 72 I CA 1.141 62.473 61.300 0.053 0.000 1.374 72 I CB -0.229 37.795 38.000 0.040 0.000 1.057 72 I HN 0.099 nan 8.210 nan 0.000 0.413 73 K N 0.329 120.777 120.400 0.081 0.000 2.097 73 K HA -0.159 4.162 4.320 0.002 0.000 0.205 73 K C 2.075 178.758 176.600 0.139 0.000 1.050 73 K CA 1.280 57.612 56.287 0.075 0.000 0.938 73 K CB -0.577 31.972 32.500 0.082 0.000 0.718 73 K HN 0.209 nan 8.250 nan 0.000 0.442 74 F N 2.104 122.090 119.950 0.060 0.000 2.102 74 F HA -0.158 4.370 4.527 0.002 0.000 0.298 74 F C 2.144 177.967 175.800 0.039 0.000 1.105 74 F CA 1.193 59.263 58.000 0.115 0.000 1.239 74 F CB -0.877 38.268 39.000 0.241 0.000 0.991 74 F HN 0.000 nan 8.300 nan 0.000 0.474 75 A N 0.303 122.877 122.820 -0.409 0.000 1.917 75 A HA -0.256 4.065 4.320 0.002 0.000 0.219 75 A C 2.164 179.439 177.584 -0.515 0.000 1.182 75 A CA 2.050 53.508 52.037 -0.965 0.000 0.633 75 A CB -1.030 17.329 19.000 -1.068 0.000 0.819 75 A HN 0.596 nan 8.150 nan 0.000 0.448 76 E N -0.322 119.699 120.200 -0.298 0.000 2.077 76 E HA -0.198 4.153 4.350 0.002 0.000 0.193 76 E C 2.076 178.543 176.600 -0.220 0.000 0.989 76 E CA 1.421 57.666 56.400 -0.258 0.000 0.800 76 E CB -0.158 29.460 29.700 -0.136 0.000 0.746 76 E HN 0.624 nan 8.360 nan 0.000 0.452 77 K N 0.463 120.802 120.400 -0.102 0.000 2.097 77 K HA -0.065 4.256 4.320 0.002 0.000 0.205 77 K C 2.189 178.751 176.600 -0.064 0.000 1.050 77 K CA 0.982 57.251 56.287 -0.031 0.000 0.938 77 K CB -0.071 32.487 32.500 0.096 0.000 0.718 77 K HN 0.038 nan 8.250 nan 0.000 0.442 78 A N 1.416 124.175 122.820 -0.102 0.000 1.898 78 A HA -0.231 4.090 4.320 0.002 0.000 0.216 78 A C 2.141 179.601 177.584 -0.207 0.000 1.181 78 A CA 1.381 53.370 52.037 -0.081 0.000 0.620 78 A CB -0.484 18.546 19.000 0.049 0.000 0.819 78 A HN 0.343 nan 8.150 nan 0.000 0.442 79 Q N -0.544 118.889 119.800 -0.612 0.000 2.124 79 Q HA -0.131 4.210 4.340 0.002 0.000 0.202 79 Q C 2.136 177.901 176.000 -0.391 0.000 0.977 79 Q CA 1.520 56.752 55.803 -0.953 0.000 0.850 79 Q CB -0.316 27.591 28.738 -1.384 0.000 0.901 79 Q HN 0.615 nan 8.270 nan 0.000 0.429 80 A N 0.551 123.211 122.820 -0.266 0.000 1.930 80 A HA -0.056 4.265 4.320 0.002 0.000 0.217 80 A C 2.257 179.788 177.584 -0.087 0.000 1.175 80 A CA 1.415 53.366 52.037 -0.143 0.000 0.627 80 A CB -0.837 18.101 19.000 -0.105 0.000 0.815 80 A HN 0.539 nan 8.150 nan 0.000 0.443 81 A N -0.900 121.873 122.820 -0.078 0.000 1.908 81 A HA -0.199 4.122 4.320 0.002 0.000 0.218 81 A C 2.299 179.869 177.584 -0.023 0.000 1.181 81 A CA 1.774 53.786 52.037 -0.042 0.000 0.627 81 A CB -1.251 17.725 19.000 -0.039 0.000 0.818 81 A HN 0.591 nan 8.150 nan 0.000 0.445 82 C N -1.316 117.972 119.300 -0.020 0.000 2.446 82 C HA -0.020 4.441 4.460 0.002 0.000 0.277 82 C C 2.809 177.823 174.990 0.039 0.000 1.275 82 C CA 1.049 60.097 59.018 0.050 0.000 1.727 82 C CB -1.197 26.634 27.740 0.152 0.000 2.010 82 C HN 0.730 nan 8.230 nan 0.000 0.486 83 R N 1.188 121.687 120.500 -0.002 0.000 2.091 83 R HA -0.145 4.196 4.340 0.002 0.000 0.238 83 R C 2.024 178.333 176.300 0.015 0.000 1.136 83 R CA 1.596 57.701 56.100 0.008 0.000 0.959 83 R CB -0.311 29.974 30.300 -0.025 0.000 0.856 83 R HN 0.545 nan 8.270 nan 0.000 0.437 84 E N 0.015 120.216 120.200 0.002 0.000 2.153 84 E HA -0.156 4.195 4.350 0.002 0.000 0.194 84 E C 1.652 178.264 176.600 0.020 0.000 0.988 84 E CA 1.249 57.654 56.400 0.007 0.000 0.811 84 E CB -0.021 29.679 29.700 -0.000 0.000 0.746 84 E HN 0.499 nan 8.360 nan 0.000 0.466 85 A N 0.121 122.959 122.820 0.030 0.000 2.178 85 A HA 0.281 4.602 4.320 0.002 0.000 0.211 85 A C 1.678 179.297 177.584 0.059 0.000 1.157 85 A CA 0.924 52.986 52.037 0.041 0.000 0.780 85 A CB -0.038 18.989 19.000 0.046 0.000 0.828 85 A HN 0.271 nan 8.150 nan 0.000 0.476 86 G N -1.209 107.635 108.800 0.073 0.000 2.160 86 G HA2 -0.154 3.807 3.960 0.002 0.000 0.244 86 G HA3 -0.154 3.807 3.960 0.002 0.000 0.244 86 G C -0.013 174.989 174.900 0.169 0.000 1.022 86 G CA 0.245 45.413 45.100 0.114 0.000 0.741 86 G HN 0.840 nan 8.290 nan 0.000 0.508 87 V N 0.682 120.668 119.914 0.121 0.000 2.581 87 V HA 0.595 4.716 4.120 0.002 0.000 0.303 87 V C -1.779 174.322 176.094 0.013 0.000 1.041 87 V CA -1.837 60.503 62.300 0.067 0.000 0.907 87 V CB 2.137 34.013 31.823 0.089 0.000 0.994 87 V HN 0.109 nan 8.190 nan 0.000 0.442 88 P HA 0.240 nan 4.420 nan 0.000 0.274 88 P C -1.148 176.212 177.300 0.099 0.000 1.231 88 P CA -0.185 62.833 63.100 -0.137 0.000 0.790 88 P CB 0.402 31.884 31.700 -0.363 0.000 0.951 89 F N 3.500 123.450 119.950 0.001 0.000 2.402 89 F HA 0.449 4.977 4.527 0.001 0.000 0.355 89 F C -0.947 174.878 175.800 0.042 0.000 1.123 89 F CA -0.768 57.280 58.000 0.080 0.000 1.021 89 F CB 0.445 39.490 39.000 0.075 0.000 1.160 89 F HN 0.050 nan 8.300 nan 0.000 0.451 90 I N 6.955 127.316 120.570 -0.349 0.000 2.460 90 I HA 0.381 4.552 4.170 0.002 0.000 0.298 90 I C -0.529 175.285 176.117 -0.504 0.000 0.989 90 I CA -1.058 60.071 61.300 -0.284 0.000 1.173 90 I CB 1.485 39.453 38.000 -0.053 0.000 1.338 90 I HN 0.228 nan 8.210 nan 0.000 0.456 91 V N 5.110 124.851 119.914 -0.288 0.000 2.427 91 V HA 0.289 4.410 4.120 0.002 0.000 0.286 91 V C 0.251 176.309 176.094 -0.061 0.000 1.034 91 V CA -0.807 61.385 62.300 -0.180 0.000 0.893 91 V CB 1.675 33.458 31.823 -0.067 0.000 0.982 91 V HN 0.728 nan 8.190 nan 0.000 0.452 92 N N 3.692 122.355 118.700 -0.062 0.000 2.520 92 N HA 0.192 4.933 4.740 0.002 0.000 0.273 92 N C 0.525 176.032 175.510 -0.004 0.000 1.155 92 N CA 0.520 53.555 53.050 -0.026 0.000 0.967 92 N CB 0.667 39.095 38.487 -0.098 0.000 1.092 92 N HN 0.740 nan 8.380 nan 0.000 0.457 93 D N -0.442 119.959 120.400 0.003 0.000 3.475 93 D HA -0.259 4.382 4.640 0.002 0.000 0.191 93 D C -0.608 175.691 176.300 -0.002 0.000 1.523 93 D CA 1.580 55.575 54.000 -0.007 0.000 2.228 93 D CB -0.968 39.826 40.800 -0.010 0.000 1.310 93 D HN 0.682 nan 8.370 nan 0.000 0.413 94 D N 0.999 121.409 120.400 0.017 0.000 2.468 94 D HA 0.293 4.934 4.640 0.002 0.000 0.218 94 D C 1.377 177.692 176.300 0.024 0.000 1.155 94 D CA -0.128 53.889 54.000 0.028 0.000 0.924 94 D CB 0.872 41.707 40.800 0.057 0.000 1.029 94 D HN -0.007 nan 8.370 nan 0.000 0.515 95 V N 3.935 123.855 119.914 0.010 0.000 2.343 95 V HA -0.176 3.945 4.120 0.002 0.000 0.247 95 V C 2.282 178.385 176.094 0.016 0.000 1.051 95 V CA 1.309 63.613 62.300 0.007 0.000 1.036 95 V CB -0.204 31.617 31.823 -0.003 0.000 0.654 95 V HN 0.512 nan 8.190 nan 0.000 0.451 96 E N -0.184 120.027 120.200 0.018 0.000 2.077 96 E HA -0.221 4.130 4.350 0.002 0.000 0.193 96 E C 2.125 178.742 176.600 0.028 0.000 0.989 96 E CA 1.156 57.568 56.400 0.020 0.000 0.800 96 E CB -0.407 29.305 29.700 0.019 0.000 0.746 96 E HN 0.465 nan 8.360 nan 0.000 0.452 97 L N 0.979 122.225 121.223 0.038 0.000 2.046 97 L HA -0.107 4.234 4.340 0.002 0.000 0.208 97 L C 2.251 179.153 176.870 0.053 0.000 1.077 97 L CA 2.037 56.905 54.840 0.047 0.000 0.747 97 L CB -0.734 41.366 42.059 0.069 0.000 0.896 97 L HN 0.045 nan 8.230 nan 0.000 0.432 98 A N -0.450 122.402 122.820 0.053 0.000 1.908 98 A HA -0.208 4.113 4.320 0.002 0.000 0.218 98 A C 2.233 179.850 177.584 0.055 0.000 1.181 98 A CA 2.231 54.305 52.037 0.061 0.000 0.627 98 A CB -0.965 18.058 19.000 0.037 0.000 0.818 98 A HN 0.523 nan 8.150 nan 0.000 0.445 99 L N -0.808 120.437 121.223 0.036 0.000 2.056 99 L HA -0.184 4.157 4.340 0.002 0.000 0.207 99 L C 2.317 179.201 176.870 0.025 0.000 1.078 99 L CA 1.691 56.548 54.840 0.027 0.000 0.749 99 L CB -0.748 41.322 42.059 0.018 0.000 0.901 99 L HN 0.471 nan 8.230 nan 0.000 0.433 100 N N 0.086 118.799 118.700 0.022 0.000 2.188 100 N HA -0.121 4.620 4.740 0.002 0.000 0.184 100 N C 1.768 177.282 175.510 0.007 0.000 1.018 100 N CA 0.803 53.861 53.050 0.013 0.000 0.858 100 N CB -0.014 38.480 38.487 0.012 0.000 0.989 100 N HN 0.283 nan 8.380 nan 0.000 0.426 101 L N 0.788 122.021 121.223 0.016 0.000 2.509 101 L HA 0.113 4.454 4.340 0.002 0.000 0.222 101 L C 0.076 176.951 176.870 0.008 0.000 1.123 101 L CA 0.258 55.096 54.840 -0.003 0.000 0.856 101 L CB -0.097 41.969 42.059 0.012 0.000 0.985 101 L HN 0.095 nan 8.230 nan 0.000 0.456 102 K N -0.185 120.235 120.400 0.032 0.000 3.096 102 K HA -0.176 4.145 4.320 0.002 0.000 0.266 102 K C 0.414 177.061 176.600 0.079 0.000 1.043 102 K CA 0.285 56.597 56.287 0.041 0.000 0.758 102 K CB -1.881 30.631 32.500 0.020 0.000 1.260 102 K HN 0.341 nan 8.250 nan 0.000 0.481 103 A N 0.906 123.808 122.820 0.137 0.000 2.492 103 A HA -0.001 4.320 4.320 0.002 0.000 0.236 103 A C 1.246 178.922 177.584 0.154 0.000 1.078 103 A CA 0.296 52.481 52.037 0.247 0.000 0.773 103 A CB 0.262 19.416 19.000 0.257 0.000 1.023 103 A HN 0.330 nan 8.150 nan 0.000 0.504 104 D N 0.181 120.682 120.400 0.168 0.000 2.269 104 D HA 0.186 4.827 4.640 0.002 0.000 0.208 104 D C 0.885 177.221 176.300 0.059 0.000 0.963 104 D CA 1.729 55.784 54.000 0.092 0.000 0.864 104 D CB 0.198 41.034 40.800 0.059 0.000 0.936 104 D HN 0.771 nan 8.370 nan 0.000 0.505 105 G N -0.034 108.795 108.800 0.049 0.000 2.430 105 G HA2 0.434 4.395 3.960 0.002 0.000 0.300 105 G HA3 0.434 4.395 3.960 0.002 0.000 0.300 105 G C -2.101 172.811 174.900 0.020 0.000 1.330 105 G CA -0.707 44.416 45.100 0.039 0.000 0.813 105 G HN 0.052 nan 8.290 nan 0.000 0.487 106 I N -0.660 119.926 120.570 0.027 0.000 2.686 106 I HA 0.755 4.925 4.170 0.002 0.000 0.295 106 I C -1.243 174.891 176.117 0.028 0.000 1.114 106 I CA -0.845 60.463 61.300 0.012 0.000 1.038 106 I CB 2.308 40.299 38.000 -0.014 0.000 1.238 106 I HN 0.735 nan 8.210 nan 0.000 0.420 107 H N 6.905 125.957 119.070 -0.029 0.000 2.489 107 H HA 0.800 5.357 4.556 0.001 0.000 0.343 107 H C -0.987 174.301 175.328 -0.066 0.000 1.086 107 H CA -0.528 55.495 56.048 -0.041 0.000 1.198 107 H CB 1.265 31.041 29.762 0.022 0.000 1.490 107 H HN 0.570 nan 8.280 nan 0.000 0.504 108 I N 1.620 121.865 120.570 -0.541 0.000 3.042 108 I HA 0.863 5.034 4.170 0.002 0.000 0.310 108 I C -0.394 175.539 176.117 -0.306 0.000 1.117 108 I CA -1.137 59.994 61.300 -0.282 0.000 1.003 108 I CB 2.363 40.247 38.000 -0.193 0.000 1.228 108 I HN 0.680 nan 8.210 nan 0.000 0.443 109 G N 1.380 110.106 108.800 -0.123 0.000 2.932 109 G HA2 0.309 4.269 3.960 0.002 0.000 0.283 109 G HA3 0.309 4.269 3.960 0.002 0.000 0.283 109 G C -0.054 174.804 174.900 -0.070 0.000 1.336 109 G CA -0.354 44.699 45.100 -0.077 0.000 1.056 109 G HN 0.629 nan 8.290 nan 0.000 0.522 110 Q N -0.358 119.413 119.800 -0.048 0.000 2.291 110 Q HA -0.081 4.260 4.340 0.002 0.000 0.206 110 Q C 1.648 177.625 176.000 -0.039 0.000 0.976 110 Q CA 0.965 56.743 55.803 -0.042 0.000 0.875 110 Q CB 0.223 28.943 28.738 -0.030 0.000 0.927 110 Q HN 0.792 nan 8.270 nan 0.000 0.450 111 E N 0.781 120.959 120.200 -0.038 0.000 2.481 111 E HA -0.004 4.347 4.350 0.002 0.000 0.198 111 E C -0.476 176.105 176.600 -0.033 0.000 1.027 111 E CA -0.059 56.321 56.400 -0.033 0.000 0.900 111 E CB 0.524 30.205 29.700 -0.031 0.000 0.993 111 E HN 0.170 nan 8.360 nan 0.000 0.482 112 D N 0.725 121.101 120.400 -0.040 0.000 2.469 112 D HA 0.302 4.943 4.640 0.002 0.000 0.278 112 D C -0.101 176.175 176.300 -0.041 0.000 1.231 112 D CA -0.233 53.742 54.000 -0.040 0.000 1.075 112 D CB 0.531 41.302 40.800 -0.049 0.000 1.121 112 D HN 0.135 nan 8.370 nan 0.000 0.571 113 A N 0.649 123.445 122.820 -0.040 0.000 2.531 113 A HA -0.013 4.308 4.320 0.002 0.000 0.236 113 A C 0.724 178.280 177.584 -0.047 0.000 1.062 113 A CA -0.097 51.918 52.037 -0.038 0.000 0.760 113 A CB -0.278 18.702 19.000 -0.033 0.000 0.995 113 A HN 0.531 nan 8.150 nan 0.000 0.501 114 N N 1.840 120.515 118.700 -0.040 0.000 2.357 114 N HA 0.053 4.794 4.740 0.002 0.000 0.257 114 N C 1.274 176.753 175.510 -0.052 0.000 1.250 114 N CA 0.494 53.518 53.050 -0.044 0.000 0.862 114 N CB 0.721 39.188 38.487 -0.034 0.000 1.066 114 N HN 0.651 nan 8.380 nan 0.000 0.468 115 A N 5.439 128.221 122.820 -0.063 0.000 1.908 115 A HA -0.198 4.123 4.320 0.002 0.000 0.218 115 A C 2.058 179.608 177.584 -0.057 0.000 1.181 115 A CA 1.486 53.478 52.037 -0.074 0.000 0.627 115 A CB -0.263 18.684 19.000 -0.088 0.000 0.818 115 A HN 0.876 nan 8.150 nan 0.000 0.445 116 K N -0.480 119.893 120.400 -0.044 0.000 2.057 116 K HA -0.155 4.166 4.320 0.002 0.000 0.207 116 K C 2.007 178.589 176.600 -0.030 0.000 1.049 116 K CA 1.533 57.799 56.287 -0.034 0.000 0.931 116 K CB -0.195 32.289 32.500 -0.028 0.000 0.714 116 K HN 0.613 nan 8.250 nan 0.000 0.440 117 E N 0.587 120.769 120.200 -0.030 0.000 2.072 117 E HA -0.148 4.203 4.350 0.002 0.000 0.191 117 E C 2.097 178.681 176.600 -0.027 0.000 0.985 117 E CA 1.080 57.465 56.400 -0.025 0.000 0.801 117 E CB 0.066 29.752 29.700 -0.023 0.000 0.750 117 E HN 0.041 nan 8.360 nan 0.000 0.452 118 V N 1.273 121.166 119.914 -0.036 0.000 2.295 118 V HA -0.266 3.855 4.120 0.002 0.000 0.246 118 V C 2.378 178.452 176.094 -0.034 0.000 1.049 118 V CA 1.908 64.185 62.300 -0.038 0.000 1.024 118 V CB -0.494 31.296 31.823 -0.054 0.000 0.648 118 V HN 0.148 nan 8.190 nan 0.000 0.447 119 R N 1.390 121.867 120.500 -0.039 0.000 2.105 119 R HA -0.132 4.209 4.340 0.002 0.000 0.239 119 R C 2.098 178.385 176.300 -0.020 0.000 1.135 119 R CA 2.020 58.101 56.100 -0.032 0.000 0.967 119 R CB -1.102 29.177 30.300 -0.034 0.000 0.861 119 R HN 0.448 nan 8.270 nan 0.000 0.442 120 A N 0.081 122.889 122.820 -0.019 0.000 1.902 120 A HA -0.022 4.299 4.320 0.002 0.000 0.217 120 A C 2.327 179.905 177.584 -0.010 0.000 1.181 120 A CA 1.814 53.843 52.037 -0.013 0.000 0.623 120 A CB -0.952 18.040 19.000 -0.013 0.000 0.818 120 A HN 0.489 nan 8.150 nan 0.000 0.443 121 A N -0.162 122.651 122.820 -0.011 0.000 2.119 121 A HA 0.182 4.503 4.320 0.002 0.000 0.216 121 A C 1.834 179.416 177.584 -0.003 0.000 1.152 121 A CA 1.174 53.206 52.037 -0.007 0.000 0.708 121 A CB -0.559 18.436 19.000 -0.008 0.000 0.805 121 A HN 1.013 nan 8.150 nan 0.000 0.460 122 I N -5.561 115.006 120.570 -0.005 0.000 4.082 122 I HA 0.503 4.674 4.170 0.002 0.000 0.337 122 I C 1.093 177.213 176.117 0.004 0.000 1.352 122 I CA 0.306 61.607 61.300 0.001 0.000 1.097 122 I CB -0.044 37.955 38.000 -0.002 0.000 1.048 122 I HN 0.319 nan 8.210 nan 0.000 0.393 123 G N 2.783 111.584 108.800 0.002 0.000 2.565 123 G HA2 -0.331 3.630 3.960 0.002 0.000 0.295 123 G HA3 -0.331 3.630 3.960 0.002 0.000 0.295 123 G C 0.209 175.112 174.900 0.006 0.000 1.165 123 G CA 0.721 45.824 45.100 0.005 0.000 0.977 123 G HN 0.449 nan 8.290 nan 0.000 0.546 124 D N 1.443 121.850 120.400 0.012 0.000 2.368 124 D HA 0.281 4.922 4.640 0.002 0.000 0.218 124 D C 1.436 177.750 176.300 0.023 0.000 1.112 124 D CA 0.009 54.018 54.000 0.016 0.000 0.834 124 D CB 0.025 40.836 40.800 0.018 0.000 0.953 124 D HN 0.394 nan 8.370 nan 0.000 0.505 125 M N 0.370 119.983 119.600 0.022 0.000 2.240 125 M HA 0.095 4.576 4.480 0.002 0.000 0.317 125 M C 0.685 177.002 176.300 0.029 0.000 1.087 125 M CA 0.124 55.442 55.300 0.030 0.000 1.176 125 M CB 1.054 33.670 32.600 0.027 0.000 1.439 125 M HN -0.202 nan 8.290 nan 0.000 0.452 126 I N 2.242 122.837 120.570 0.042 0.000 2.618 126 I HA 0.023 4.194 4.170 0.002 0.000 0.284 126 I C -0.520 175.621 176.117 0.039 0.000 1.146 126 I CA -0.080 61.257 61.300 0.061 0.000 1.425 126 I CB 0.350 38.403 38.000 0.088 0.000 1.383 126 I HN 0.370 nan 8.210 nan 0.000 0.562 127 L N 7.081 128.300 121.223 -0.006 0.000 2.343 127 L HA 0.703 5.044 4.340 0.002 0.000 0.278 127 L C -0.103 176.566 176.870 -0.335 0.000 0.996 127 L CA 0.055 54.827 54.840 -0.113 0.000 0.831 127 L CB 1.406 43.397 42.059 -0.113 0.000 1.232 127 L HN 0.543 nan 8.230 nan 0.000 0.413 128 G N 4.221 112.702 108.800 -0.532 0.000 2.388 128 G HA2 0.632 4.593 3.960 0.002 0.000 0.330 128 G HA3 0.632 4.593 3.960 0.002 0.000 0.330 128 G C -1.586 172.799 174.900 -0.859 0.000 1.142 128 G CA -0.487 43.900 45.100 -1.189 0.000 0.908 128 G HN 0.483 nan 8.290 nan 0.000 0.473 129 V N 1.146 120.661 119.914 -0.664 0.000 2.588 129 V HA 0.404 4.525 4.120 0.002 0.000 0.304 129 V C 0.245 176.210 176.094 -0.215 0.000 1.042 129 V CA -0.844 61.174 62.300 -0.470 0.000 0.877 129 V CB 1.829 33.491 31.823 -0.268 0.000 0.996 129 V HN 0.762 nan 8.190 nan 0.000 0.425 130 S N 3.257 118.876 115.700 -0.134 0.000 2.548 130 S HA 0.727 5.198 4.470 0.002 0.000 0.277 130 S C 0.166 174.781 174.600 0.025 0.000 1.315 130 S CA -0.082 58.168 58.200 0.084 0.000 1.050 130 S CB 1.081 64.361 63.200 0.133 0.000 0.918 130 S HN 1.140 nan 8.310 nan 0.000 0.497 131 A N 1.737 124.591 122.820 0.057 0.000 2.515 131 A HA 0.603 4.924 4.320 0.002 0.000 0.298 131 A C -0.143 177.505 177.584 0.106 0.000 1.059 131 A CA -0.538 51.532 52.037 0.056 0.000 0.698 131 A CB 1.045 20.059 19.000 0.024 0.000 1.289 131 A HN 0.983 nan 8.150 nan 0.000 0.404 132 H N 0.789 119.853 119.070 -0.010 0.000 3.241 132 H HA 0.206 4.763 4.556 0.002 0.000 0.260 132 H C 0.214 175.534 175.328 -0.013 0.000 1.084 132 H CA 1.303 57.344 56.048 -0.013 0.000 1.203 132 H CB 0.857 30.611 29.762 -0.014 0.000 1.524 132 H HN 0.845 nan 8.280 nan 0.000 0.521 133 T N -2.899 111.661 114.554 0.010 0.000 2.883 133 T HA 0.214 4.565 4.350 0.002 0.000 0.296 133 T C 0.950 175.636 174.700 -0.023 0.000 1.117 133 T CA -0.748 61.332 62.100 -0.033 0.000 1.006 133 T CB 2.137 71.011 68.868 0.011 0.000 1.191 133 T HN 0.019 nan 8.240 nan 0.000 0.508 134 M N 2.038 121.621 119.600 -0.029 0.000 2.159 134 M HA -0.027 4.454 4.480 0.002 0.000 0.263 134 M C 2.260 178.554 176.300 -0.011 0.000 1.063 134 M CA 2.569 57.857 55.300 -0.020 0.000 1.110 134 M CB -0.817 31.771 32.600 -0.020 0.000 1.374 134 M HN 0.835 nan 8.290 nan 0.000 0.411 135 S N -0.813 114.882 115.700 -0.008 0.000 2.383 135 S HA -0.148 4.323 4.470 0.002 0.000 0.227 135 S C 1.794 176.390 174.600 -0.006 0.000 1.026 135 S CA 1.443 59.640 58.200 -0.006 0.000 0.981 135 S CB -0.830 62.368 63.200 -0.004 0.000 0.818 135 S HN 0.669 nan 8.310 nan 0.000 0.472 136 E N 0.879 121.077 120.200 -0.002 0.000 2.106 136 E HA -0.050 4.301 4.350 0.002 0.000 0.192 136 E C 2.113 178.707 176.600 -0.010 0.000 0.984 136 E CA 1.127 57.525 56.400 -0.003 0.000 0.806 136 E CB -0.327 29.380 29.700 0.011 0.000 0.750 136 E HN 0.382 nan 8.360 nan 0.000 0.458 137 V N 1.596 121.506 119.914 -0.006 0.000 2.295 137 V HA -0.285 3.836 4.120 0.002 0.000 0.246 137 V C 2.076 178.163 176.094 -0.011 0.000 1.049 137 V CA 1.841 64.137 62.300 -0.007 0.000 1.024 137 V CB -0.358 31.463 31.823 -0.003 0.000 0.648 137 V HN 0.193 nan 8.190 nan 0.000 0.447 138 K N -0.378 120.016 120.400 -0.010 0.000 2.097 138 K HA -0.243 4.077 4.320 0.002 0.000 0.206 138 K C 2.271 178.862 176.600 -0.015 0.000 1.049 138 K CA 1.586 57.867 56.287 -0.010 0.000 0.933 138 K CB -0.196 32.299 32.500 -0.009 0.000 0.717 138 K HN 0.342 nan 8.250 nan 0.000 0.442 139 Q N 1.008 120.798 119.800 -0.017 0.000 2.084 139 Q HA -0.117 4.223 4.340 0.002 0.000 0.202 139 Q C 1.903 177.884 176.000 -0.031 0.000 0.978 139 Q CA 1.893 57.682 55.803 -0.022 0.000 0.844 139 Q CB -0.267 28.458 28.738 -0.022 0.000 0.898 139 Q HN 0.309 nan 8.270 nan 0.000 0.426 140 A N 0.337 123.135 122.820 -0.038 0.000 1.908 140 A HA -0.267 4.054 4.320 0.002 0.000 0.218 140 A C 2.047 179.602 177.584 -0.049 0.000 1.181 140 A CA 1.817 53.820 52.037 -0.056 0.000 0.627 140 A CB -0.826 18.133 19.000 -0.069 0.000 0.818 140 A HN 0.614 nan 8.150 nan 0.000 0.445 141 E N -0.179 120.002 120.200 -0.032 0.000 2.077 141 E HA -0.271 4.080 4.350 0.002 0.000 0.193 141 E C 1.997 178.584 176.600 -0.021 0.000 0.989 141 E CA 1.563 57.950 56.400 -0.022 0.000 0.800 141 E CB -0.140 29.554 29.700 -0.010 0.000 0.746 141 E HN 0.832 nan 8.360 nan 0.000 0.452 142 E N 0.273 120.461 120.200 -0.020 0.000 2.208 142 E HA -0.180 4.171 4.350 0.002 0.000 0.193 142 E C 1.218 177.804 176.600 -0.023 0.000 0.988 142 E CA 1.518 57.907 56.400 -0.018 0.000 0.828 142 E CB -0.000 29.691 29.700 -0.015 0.000 0.763 142 E HN 0.182 nan 8.360 nan 0.000 0.478 143 D N 0.038 120.419 120.400 -0.031 0.000 2.363 143 D HA 0.061 4.702 4.640 0.002 0.000 0.220 143 D C 1.073 177.350 176.300 -0.039 0.000 0.994 143 D CA 1.150 55.129 54.000 -0.036 0.000 0.890 143 D CB 0.504 41.276 40.800 -0.047 0.000 0.906 143 D HN 0.442 nan 8.370 nan 0.000 0.530 144 G N 0.021 108.799 108.800 -0.037 0.000 2.138 144 G HA2 -0.132 3.828 3.960 0.002 0.000 0.193 144 G HA3 -0.132 3.828 3.960 0.002 0.000 0.193 144 G C 0.456 175.327 174.900 -0.050 0.000 0.998 144 G CA 0.000 45.079 45.100 -0.035 0.000 0.668 144 G HN 0.568 nan 8.290 nan 0.000 0.516 145 A N 0.030 122.808 122.820 -0.070 0.000 2.462 145 A HA 0.534 4.855 4.320 0.002 0.000 0.243 145 A C 1.182 178.729 177.584 -0.062 0.000 1.076 145 A CA 0.817 52.791 52.037 -0.105 0.000 0.773 145 A CB 0.339 19.252 19.000 -0.145 0.000 1.010 145 A HN 0.216 nan 8.150 nan 0.000 0.493 146 D N -0.575 119.791 120.400 -0.057 0.000 2.305 146 D HA 0.125 4.766 4.640 0.002 0.000 0.206 146 D C -0.052 176.328 176.300 0.133 0.000 0.974 146 D CA 1.618 55.642 54.000 0.040 0.000 0.871 146 D CB 0.107 40.960 40.800 0.089 0.000 0.947 146 D HN 0.705 nan 8.370 nan 0.000 0.516 147 Y N -1.134 119.176 120.300 0.016 0.000 2.638 147 Y HA 0.488 5.039 4.550 0.001 0.000 0.335 147 Y C -1.177 174.753 175.900 0.049 0.000 1.155 147 Y CA -1.632 56.489 58.100 0.036 0.000 1.046 147 Y CB 1.004 39.493 38.460 0.048 0.000 1.303 147 Y HN -0.247 nan 8.280 nan 0.000 0.460 148 V N -0.327 119.697 119.914 0.184 0.000 2.628 148 V HA 0.997 5.118 4.120 0.002 0.000 0.306 148 V C 0.000 176.289 176.094 0.324 0.000 1.045 148 V CA -0.437 61.938 62.300 0.126 0.000 0.905 148 V CB 1.339 33.198 31.823 0.060 0.000 0.997 148 V HN 1.402 nan 8.190 nan 0.000 0.436 149 G N 4.299 113.281 108.800 0.303 0.000 2.377 149 G HA2 0.629 4.590 3.960 0.002 0.000 0.316 149 G HA3 0.629 4.590 3.960 0.002 0.000 0.316 149 G C -0.784 174.197 174.900 0.136 0.000 1.115 149 G CA -0.660 44.596 45.100 0.259 0.000 0.952 149 G HN 0.773 nan 8.290 nan 0.000 0.441 150 L N 2.510 123.785 121.223 0.087 0.000 2.307 150 L HA 0.873 5.214 4.340 0.002 0.000 0.284 150 L C 0.718 177.600 176.870 0.021 0.000 1.023 150 L CA -0.472 54.397 54.840 0.048 0.000 0.810 150 L CB 1.785 43.857 42.059 0.021 0.000 1.231 150 L HN 0.770 nan 8.230 nan 0.000 0.423 151 G N 3.326 112.153 108.800 0.045 0.000 2.323 151 G HA2 0.252 4.213 3.960 0.002 0.000 0.291 151 G HA3 0.252 4.213 3.960 0.002 0.000 0.291 151 G C -3.299 171.684 174.900 0.139 0.000 1.278 151 G CA -0.577 44.542 45.100 0.032 0.000 0.860 151 G HN 0.290 nan 8.290 nan 0.000 0.504 152 P HA 0.382 nan 4.420 nan 0.000 0.281 152 P C 0.932 178.203 177.300 -0.049 0.000 1.252 152 P CA -0.419 62.691 63.100 0.016 0.000 0.778 152 P CB 1.271 32.986 31.700 0.026 0.000 0.895 153 I N 2.038 122.514 120.570 -0.156 0.000 2.252 153 I HA -0.100 4.070 4.170 0.002 0.000 0.245 153 I C 0.835 176.657 176.117 -0.492 0.000 1.102 153 I CA 1.533 62.577 61.300 -0.427 0.000 1.385 153 I CB -1.050 36.557 38.000 -0.656 0.000 1.064 153 I HN 0.350 nan 8.210 nan 0.000 0.414 154 Y N -0.508 119.805 120.300 0.021 0.000 2.605 154 Y HA 0.444 4.995 4.550 0.001 0.000 0.343 154 Y C -2.306 173.605 175.900 0.018 0.000 1.036 154 Y CA -2.720 55.391 58.100 0.018 0.000 1.065 154 Y CB 0.886 39.357 38.460 0.018 0.000 1.288 154 Y HN -0.208 nan 8.280 nan 0.000 0.481 155 P HA 0.091 nan 4.420 nan 0.000 0.268 155 P C -0.499 176.853 177.300 0.087 0.000 1.205 155 P CA 0.180 63.340 63.100 0.100 0.000 0.771 155 P CB 0.879 32.623 31.700 0.074 0.000 0.858 156 T N 0.392 114.979 114.554 0.055 0.000 2.932 156 T HA 0.259 4.610 4.350 0.002 0.000 0.318 156 T C -0.140 174.573 174.700 0.021 0.000 1.265 156 T CA -0.465 61.660 62.100 0.041 0.000 1.036 156 T CB 1.130 70.023 68.868 0.041 0.000 1.209 156 T HN 0.338 nan 8.240 nan 0.000 0.484 157 E N 1.240 121.449 120.200 0.015 0.000 2.539 157 E HA 0.107 4.458 4.350 0.002 0.000 0.215 157 E C 1.227 177.826 176.600 -0.002 0.000 0.965 157 E CA 0.092 56.495 56.400 0.006 0.000 1.019 157 E CB 0.522 30.226 29.700 0.007 0.000 1.059 157 E HN 0.696 nan 8.360 nan 0.000 0.496 158 T N 1.335 115.888 114.554 -0.002 0.000 2.746 158 T HA -0.123 4.228 4.350 0.002 0.000 0.267 158 T C 1.024 175.709 174.700 -0.026 0.000 1.039 158 T CA 1.158 63.252 62.100 -0.011 0.000 1.142 158 T CB 0.070 68.931 68.868 -0.011 0.000 0.866 158 T HN -0.044 nan 8.240 nan 0.000 0.444 159 K N 1.681 122.063 120.400 -0.030 0.000 2.213 159 K HA 0.204 4.525 4.320 0.002 0.000 0.270 159 K C 0.964 177.546 176.600 -0.029 0.000 1.002 159 K CA -0.567 55.697 56.287 -0.038 0.000 0.868 159 K CB 1.015 33.486 32.500 -0.048 0.000 1.093 159 K HN 0.117 nan 8.250 nan 0.000 0.454 160 K N 2.416 122.799 120.400 -0.029 0.000 2.031 160 K HA -0.103 4.218 4.320 0.002 0.000 0.205 160 K C 0.383 176.967 176.600 -0.027 0.000 1.049 160 K CA 1.320 57.592 56.287 -0.024 0.000 0.939 160 K CB -0.082 32.404 32.500 -0.023 0.000 0.717 160 K HN 0.590 nan 8.250 nan 0.000 0.438 161 D N 2.581 122.961 120.400 -0.033 0.000 3.168 161 D HA 0.004 4.645 4.640 0.002 0.000 0.255 161 D C -0.422 175.846 176.300 -0.053 0.000 1.314 161 D CA -0.272 53.704 54.000 -0.040 0.000 0.900 161 D CB -0.091 40.686 40.800 -0.039 0.000 1.072 161 D HN 0.250 nan 8.370 nan 0.000 0.487 162 T N -1.957 112.567 114.554 -0.051 0.000 2.874 162 T HA 0.395 4.746 4.350 0.002 0.000 0.281 162 T C 0.799 175.435 174.700 -0.106 0.000 0.994 162 T CA -0.987 61.071 62.100 -0.070 0.000 1.015 162 T CB 1.925 70.766 68.868 -0.045 0.000 1.028 162 T HN -0.002 nan 8.240 nan 0.000 0.523 163 R N 0.325 120.712 120.500 -0.188 0.000 2.652 163 R HA 0.564 4.905 4.340 0.002 0.000 0.271 163 R C 0.609 176.809 176.300 -0.166 0.000 1.129 163 R CA -0.545 55.351 56.100 -0.341 0.000 1.200 163 R CB 0.047 29.793 30.300 -0.924 0.000 1.146 163 R HN 0.901 nan 8.270 nan 0.000 0.581 164 A N 0.918 123.691 122.820 -0.079 0.000 2.483 164 A HA 0.164 4.485 4.320 0.002 0.000 0.238 164 A C 0.255 177.947 177.584 0.181 0.000 1.070 164 A CA -0.429 51.659 52.037 0.085 0.000 0.770 164 A CB 0.238 19.306 19.000 0.112 0.000 1.008 164 A HN 0.404 nan 8.150 nan 0.000 0.497 165 V N 2.774 122.744 119.914 0.095 0.000 2.540 165 V HA 0.013 4.134 4.120 0.002 0.000 0.297 165 V C 1.313 177.434 176.094 0.045 0.000 1.024 165 V CA 1.341 63.683 62.300 0.069 0.000 1.105 165 V CB 0.361 32.216 31.823 0.054 0.000 0.938 165 V HN 1.074 nan 8.190 nan 0.000 0.482 166 Q N 4.110 123.908 119.800 -0.003 0.000 2.164 166 Q HA 0.409 4.750 4.340 0.002 0.000 0.226 166 Q C 0.914 176.857 176.000 -0.094 0.000 0.813 166 Q CA 0.228 55.994 55.803 -0.062 0.000 0.978 166 Q CB 0.843 29.494 28.738 -0.144 0.000 1.149 166 Q HN 0.923 nan 8.270 nan 0.000 0.489 167 G N 1.848 110.571 108.800 -0.128 0.000 2.581 167 G HA2 -0.389 3.572 3.960 0.002 0.000 0.291 167 G HA3 -0.389 3.572 3.960 0.002 0.000 0.291 167 G C 0.585 175.370 174.900 -0.193 0.000 1.277 167 G CA 0.902 45.893 45.100 -0.181 0.000 0.959 167 G HN 0.772 nan 8.290 nan 0.000 0.554 168 V N -1.245 118.589 119.914 -0.133 0.000 3.421 168 V HA 0.426 4.547 4.120 0.002 0.000 0.316 168 V C 2.330 178.382 176.094 -0.070 0.000 1.347 168 V CA 1.445 63.685 62.300 -0.100 0.000 1.183 168 V CB -0.301 31.482 31.823 -0.067 0.000 1.092 168 V HN 1.660 nan 8.190 nan 0.000 0.433 169 S N 1.246 116.901 115.700 -0.074 0.000 2.368 169 S HA -0.204 4.267 4.470 0.002 0.000 0.225 169 S C 1.803 176.365 174.600 -0.063 0.000 1.030 169 S CA 1.771 59.934 58.200 -0.061 0.000 0.999 169 S CB -0.591 62.570 63.200 -0.064 0.000 0.844 169 S HN 0.570 nan 8.310 nan 0.000 0.459 170 L N 1.648 122.821 121.223 -0.085 0.000 2.056 170 L HA 0.201 4.542 4.340 0.002 0.000 0.207 170 L C 2.244 179.086 176.870 -0.048 0.000 1.078 170 L CA 1.305 56.099 54.840 -0.078 0.000 0.749 170 L CB -0.667 41.326 42.059 -0.110 0.000 0.901 170 L HN 0.346 nan 8.230 nan 0.000 0.433 171 I N -0.307 120.237 120.570 -0.042 0.000 2.151 171 I HA -0.355 3.816 4.170 0.002 0.000 0.243 171 I C 2.371 178.479 176.117 -0.015 0.000 1.080 171 I CA 1.833 63.120 61.300 -0.022 0.000 1.339 171 I CB -0.472 37.516 38.000 -0.021 0.000 1.039 171 I HN 0.355 nan 8.210 nan 0.000 0.409 172 E N 0.759 120.948 120.200 -0.020 0.000 2.106 172 E HA -0.191 4.160 4.350 0.002 0.000 0.192 172 E C 2.340 178.933 176.600 -0.012 0.000 0.984 172 E CA 1.221 57.614 56.400 -0.011 0.000 0.806 172 E CB -0.213 29.479 29.700 -0.013 0.000 0.750 172 E HN 0.549 nan 8.360 nan 0.000 0.458 173 A N 0.926 123.734 122.820 -0.020 0.000 1.930 173 A HA -0.107 4.214 4.320 0.002 0.000 0.217 173 A C 2.462 180.038 177.584 -0.013 0.000 1.175 173 A CA 0.905 52.931 52.037 -0.018 0.000 0.627 173 A CB -0.434 18.549 19.000 -0.028 0.000 0.815 173 A HN 0.103 nan 8.150 nan 0.000 0.443 174 V N 0.182 120.089 119.914 -0.012 0.000 2.358 174 V HA -0.185 3.936 4.120 0.002 0.000 0.246 174 V C 2.677 178.771 176.094 0.001 0.000 1.047 174 V CA 1.829 64.126 62.300 -0.005 0.000 1.035 174 V CB -0.715 31.107 31.823 -0.002 0.000 0.658 174 V HN 0.447 nan 8.190 nan 0.000 0.452 175 R N 0.006 120.507 120.500 0.003 0.000 2.115 175 R HA -0.069 4.272 4.340 0.002 0.000 0.230 175 R C 2.293 178.596 176.300 0.005 0.000 1.111 175 R CA 1.142 57.246 56.100 0.007 0.000 0.976 175 R CB -0.737 29.569 30.300 0.010 0.000 0.870 175 R HN 0.430 nan 8.270 nan 0.000 0.445 176 R N 1.111 121.612 120.500 0.001 0.000 2.096 176 R HA -0.064 4.276 4.340 0.002 0.000 0.235 176 R C 1.718 178.019 176.300 0.000 0.000 1.127 176 R CA 1.230 57.330 56.100 0.001 0.000 0.968 176 R CB 0.064 30.362 30.300 -0.002 0.000 0.861 176 R HN 0.255 nan 8.270 nan 0.000 0.440 177 Q N -0.784 119.015 119.800 -0.001 0.000 2.466 177 Q HA 0.071 4.412 4.340 0.002 0.000 0.210 177 Q C 0.459 176.460 176.000 0.002 0.000 0.961 177 Q CA 0.610 56.412 55.803 -0.001 0.000 0.953 177 Q CB 0.784 29.520 28.738 -0.003 0.000 1.011 177 Q HN 0.656 nan 8.270 nan 0.000 0.516 178 G N 1.481 110.283 108.800 0.004 0.000 2.143 178 G HA2 -0.276 3.685 3.960 0.002 0.000 0.248 178 G HA3 -0.276 3.685 3.960 0.002 0.000 0.248 178 G C 0.114 175.019 174.900 0.007 0.000 0.991 178 G CA -0.113 44.990 45.100 0.006 0.000 0.689 178 G HN 0.353 nan 8.290 nan 0.000 0.522 179 I N 1.643 122.218 120.570 0.007 0.000 2.395 179 I HA 0.329 4.499 4.170 0.002 0.000 0.289 179 I C 1.456 177.582 176.117 0.014 0.000 1.023 179 I CA 0.350 61.655 61.300 0.009 0.000 1.350 179 I CB 1.567 39.571 38.000 0.007 0.000 1.409 179 I HN 0.213 nan 8.210 nan 0.000 0.507 180 S N 5.825 121.535 115.700 0.017 0.000 2.568 180 S HA 0.270 4.741 4.470 0.002 0.000 0.232 180 S C 0.478 175.095 174.600 0.028 0.000 0.975 180 S CA -0.489 57.724 58.200 0.021 0.000 0.949 180 S CB -0.186 63.025 63.200 0.019 0.000 0.829 180 S HN 0.568 nan 8.310 nan 0.000 0.479 181 I N 2.938 123.526 120.570 0.030 0.000 2.872 181 I HA 0.133 4.304 4.170 0.002 0.000 0.291 181 I C -2.444 173.708 176.117 0.059 0.000 1.216 181 I CA -1.973 59.353 61.300 0.042 0.000 1.424 181 I CB 0.819 38.842 38.000 0.038 0.000 1.351 181 I HN 0.040 nan 8.210 nan 0.000 0.592 182 P HA 0.164 nan 4.420 nan 0.000 0.267 182 P C -1.029 176.352 177.300 0.135 0.000 1.209 182 P CA 0.525 63.683 63.100 0.097 0.000 0.763 182 P CB 0.222 31.990 31.700 0.113 0.000 0.816 183 I N 3.274 123.904 120.570 0.100 0.000 2.433 183 I HA 0.381 4.552 4.170 0.002 0.000 0.292 183 I C -0.261 175.911 176.117 0.092 0.000 1.001 183 I CA -0.994 60.372 61.300 0.110 0.000 1.119 183 I CB 2.233 40.275 38.000 0.069 0.000 1.289 183 I HN 0.057 nan 8.210 nan 0.000 0.438 184 V N 5.696 125.687 119.914 0.128 0.000 2.555 184 V HA 0.725 4.846 4.120 0.002 0.000 0.302 184 V C 0.315 176.451 176.094 0.070 0.000 1.038 184 V CA -0.221 62.131 62.300 0.086 0.000 0.887 184 V CB 1.821 33.703 31.823 0.099 0.000 0.991 184 V HN 0.839 nan 8.190 nan 0.000 0.434 185 G N 5.464 114.284 108.800 0.033 0.000 2.444 185 G HA2 0.605 4.566 3.960 0.002 0.000 0.268 185 G HA3 0.605 4.566 3.960 0.002 0.000 0.268 185 G C -0.903 173.990 174.900 -0.012 0.000 1.203 185 G CA -0.278 44.824 45.100 0.003 0.000 0.835 185 G HN 0.903 nan 8.290 nan 0.000 0.543 186 I N -0.201 120.352 120.570 -0.029 0.000 2.913 186 I HA 0.683 4.854 4.170 0.002 0.000 0.302 186 I C -0.203 175.900 176.117 -0.024 0.000 1.246 186 I CA -0.235 61.041 61.300 -0.041 0.000 1.010 186 I CB 2.302 40.253 38.000 -0.081 0.000 1.259 186 I HN 1.224 nan 8.210 nan 0.000 0.434 187 G N 4.009 112.813 108.800 0.007 0.000 3.199 187 G HA2 0.411 4.372 3.960 0.002 0.000 0.680 187 G HA3 0.411 4.372 3.960 0.002 0.000 0.680 187 G C 0.362 175.342 174.900 0.134 0.000 1.197 187 G CA -0.383 44.740 45.100 0.038 0.000 1.143 187 G HN 1.838 nan 8.290 nan 0.000 0.492 188 G N 0.380 109.263 108.800 0.138 0.000 2.179 188 G HA2 -0.205 3.756 3.960 0.002 0.000 0.257 188 G HA3 -0.205 3.756 3.960 0.002 0.000 0.257 188 G C 0.575 175.624 174.900 0.248 0.000 1.010 188 G CA 0.578 45.788 45.100 0.183 0.000 0.736 188 G HN 1.575 nan 8.290 nan 0.000 0.513 189 I N 1.794 122.515 120.570 0.251 0.000 2.416 189 I HA 0.433 4.604 4.170 0.002 0.000 0.288 189 I C 1.182 177.462 176.117 0.272 0.000 1.051 189 I CA 0.518 61.990 61.300 0.288 0.000 1.375 189 I CB 0.990 39.146 38.000 0.260 0.000 1.407 189 I HN 0.342 nan 8.210 nan 0.000 0.516 190 T N 2.294 116.975 114.554 0.212 0.000 2.888 190 T HA 0.352 4.703 4.350 0.002 0.000 0.288 190 T C 0.695 175.399 174.700 0.007 0.000 1.063 190 T CA -0.726 61.477 62.100 0.172 0.000 1.010 190 T CB 1.625 70.491 68.868 -0.005 0.000 1.214 190 T HN 0.398 nan 8.240 nan 0.000 0.533 191 I N 0.637 120.988 120.570 -0.366 0.000 2.361 191 I HA -0.013 4.158 4.170 0.002 0.000 0.251 191 I C 1.454 177.431 176.117 -0.233 0.000 1.133 191 I CA 1.572 62.549 61.300 -0.539 0.000 1.413 191 I CB -0.711 36.924 38.000 -0.608 0.000 1.073 191 I HN 0.668 nan 8.210 nan 0.000 0.424 192 D N 0.636 120.934 120.400 -0.169 0.000 2.264 192 D HA -0.116 4.524 4.640 0.002 0.000 0.208 192 D C 1.251 177.470 176.300 -0.135 0.000 0.966 192 D CA 1.236 55.157 54.000 -0.133 0.000 0.864 192 D CB -0.288 40.438 40.800 -0.123 0.000 0.933 192 D HN 0.647 nan 8.370 nan 0.000 0.499 193 N N -1.135 117.482 118.700 -0.138 0.000 2.197 193 N HA 0.232 4.973 4.740 0.002 0.000 0.228 193 N C 0.933 176.464 175.510 0.035 0.000 1.212 193 N CA 0.195 53.153 53.050 -0.153 0.000 0.883 193 N CB 0.070 38.242 38.487 -0.526 0.000 1.107 193 N HN -0.042 nan 8.380 nan 0.000 0.519 194 A N 0.681 123.533 122.820 0.054 0.000 1.929 194 A HA 0.304 4.625 4.320 0.002 0.000 0.216 194 A C 2.357 179.942 177.584 0.002 0.000 1.176 194 A CA 1.401 53.515 52.037 0.129 0.000 0.628 194 A CB -0.984 18.147 19.000 0.219 0.000 0.816 194 A HN 0.394 nan 8.150 nan 0.000 0.444 195 A N 0.496 123.204 122.820 -0.187 0.000 1.892 195 A HA -0.086 4.235 4.320 0.002 0.000 0.218 195 A C 0.149 177.578 177.584 -0.259 0.000 1.188 195 A CA 1.999 53.742 52.037 -0.489 0.000 0.631 195 A CB -1.722 16.623 19.000 -1.092 0.000 0.822 195 A HN 0.448 nan 8.150 nan 0.000 0.447 196 P HA -0.066 nan 4.420 nan 0.000 0.222 196 P C 1.491 178.793 177.300 0.003 0.000 1.147 196 P CA 1.003 64.084 63.100 -0.031 0.000 0.790 196 P CB -0.116 31.607 31.700 0.038 0.000 0.780 197 V N -0.206 119.724 119.914 0.027 0.000 2.358 197 V HA -0.205 3.916 4.120 0.002 0.000 0.246 197 V C 2.285 178.392 176.094 0.022 0.000 1.047 197 V CA 1.512 63.823 62.300 0.018 0.000 1.035 197 V CB -1.029 30.819 31.823 0.042 0.000 0.658 197 V HN 0.048 nan 8.190 nan 0.000 0.452 198 I N 0.050 120.639 120.570 0.031 0.000 2.315 198 I HA -0.206 3.965 4.170 0.002 0.000 0.248 198 I C 2.563 178.717 176.117 0.062 0.000 1.117 198 I CA 1.481 62.817 61.300 0.060 0.000 1.404 198 I CB -1.347 36.716 38.000 0.106 0.000 1.071 198 I HN 0.434 nan 8.210 nan 0.000 0.419 199 Q N 0.579 120.407 119.800 0.045 0.000 2.167 199 Q HA -0.073 4.268 4.340 0.002 0.000 0.202 199 Q C 2.258 178.282 176.000 0.039 0.000 0.970 199 Q CA 1.563 57.401 55.803 0.059 0.000 0.855 199 Q CB -0.198 28.568 28.738 0.046 0.000 0.911 199 Q HN 0.522 nan 8.270 nan 0.000 0.438 200 A N -0.026 122.808 122.820 0.023 0.000 2.168 200 A HA 0.154 4.475 4.320 0.002 0.000 0.215 200 A C 1.531 179.126 177.584 0.017 0.000 1.152 200 A CA 1.171 53.216 52.037 0.014 0.000 0.716 200 A CB -0.176 18.823 19.000 -0.002 0.000 0.794 200 A HN 0.491 nan 8.150 nan 0.000 0.465 201 G N -2.883 105.934 108.800 0.027 0.000 2.205 201 G HA2 0.236 4.197 3.960 0.002 0.000 0.180 201 G HA3 0.236 4.197 3.960 0.002 0.000 0.180 201 G C 0.339 175.258 174.900 0.031 0.000 1.004 201 G CA 0.062 45.180 45.100 0.029 0.000 0.670 201 G HN 1.366 nan 8.290 nan 0.000 0.496 202 A N 0.258 123.097 122.820 0.032 0.000 2.366 202 A HA 0.566 4.887 4.320 0.002 0.000 0.249 202 A C 1.013 178.623 177.584 0.043 0.000 1.084 202 A CA 0.668 52.726 52.037 0.036 0.000 0.794 202 A CB 0.349 19.368 19.000 0.033 0.000 1.034 202 A HN 0.169 nan 8.150 nan 0.000 0.491 203 D N 0.228 120.652 120.400 0.040 0.000 2.350 203 D HA 0.281 4.922 4.640 0.002 0.000 0.213 203 D C 0.744 177.063 176.300 0.030 0.000 1.031 203 D CA 1.394 55.414 54.000 0.034 0.000 0.861 203 D CB 0.524 41.338 40.800 0.024 0.000 0.926 203 D HN 0.750 nan 8.370 nan 0.000 0.520 204 G N 0.135 108.957 108.800 0.037 0.000 2.441 204 G HA2 0.413 4.374 3.960 0.002 0.000 0.294 204 G HA3 0.413 4.374 3.960 0.002 0.000 0.294 204 G C -1.514 173.414 174.900 0.047 0.000 1.393 204 G CA -0.410 44.714 45.100 0.041 0.000 0.796 204 G HN 0.048 nan 8.290 nan 0.000 0.494 205 V N -1.689 118.250 119.914 0.042 0.000 2.769 205 V HA 0.957 5.078 4.120 0.002 0.000 0.312 205 V C -0.005 176.071 176.094 -0.030 0.000 1.061 205 V CA -0.217 62.094 62.300 0.019 0.000 0.931 205 V CB 1.375 33.228 31.823 0.049 0.000 1.010 205 V HN 1.708 nan 8.190 nan 0.000 0.433 206 S N 5.504 121.163 115.700 -0.069 0.000 2.536 206 S HA 0.944 5.415 4.470 0.002 0.000 0.298 206 S C -0.564 173.943 174.600 -0.155 0.000 1.083 206 S CA -0.728 57.378 58.200 -0.157 0.000 0.995 206 S CB 1.960 64.969 63.200 -0.319 0.000 1.058 206 S HN 1.802 nan 8.310 nan 0.000 0.488 207 M N 1.742 121.253 119.600 -0.148 0.000 2.520 207 M HA 0.551 5.032 4.480 0.002 0.000 0.280 207 M C -1.628 174.693 176.300 0.036 0.000 1.232 207 M CA -0.751 54.514 55.300 -0.059 0.000 0.892 207 M CB 0.264 32.805 32.600 -0.099 0.000 1.728 207 M HN 0.690 nan 8.290 nan 0.000 0.475 208 I N 0.877 121.478 120.570 0.051 0.000 4.049 208 I HA 0.078 4.249 4.170 0.002 0.000 0.237 208 I C 2.162 178.406 176.117 0.211 0.000 1.076 208 I CA 1.176 62.538 61.300 0.103 0.000 1.610 208 I CB -0.345 37.642 38.000 -0.023 0.000 1.544 208 I HN 0.917 nan 8.210 nan 0.000 0.458 209 S N 1.959 117.735 115.700 0.127 0.000 2.382 209 S HA -0.141 4.330 4.470 0.002 0.000 0.228 209 S C 2.157 176.840 174.600 0.138 0.000 1.027 209 S CA 1.032 59.306 58.200 0.122 0.000 0.991 209 S CB -0.683 62.564 63.200 0.077 0.000 0.823 209 S HN 0.413 nan 8.310 nan 0.000 0.469 210 A N 1.446 124.362 122.820 0.160 0.000 1.978 210 A HA 0.086 4.407 4.320 0.002 0.000 0.220 210 A C 2.160 179.860 177.584 0.194 0.000 1.170 210 A CA 1.534 53.690 52.037 0.199 0.000 0.636 210 A CB -0.619 18.582 19.000 0.335 0.000 0.810 210 A HN 0.655 nan 8.150 nan 0.000 0.448 211 I N -0.858 119.801 120.570 0.149 0.000 2.685 211 I HA -0.102 4.069 4.170 0.002 0.000 0.251 211 I C 2.769 178.903 176.117 0.029 0.000 1.102 211 I CA 1.046 62.340 61.300 -0.009 0.000 1.442 211 I CB -0.280 37.490 38.000 -0.384 0.000 1.194 211 I HN 0.421 nan 8.210 nan 0.000 0.448 212 S N 0.682 116.516 115.700 0.222 0.000 2.399 212 S HA -0.211 4.260 4.470 0.002 0.000 0.231 212 S C 1.656 176.341 174.600 0.142 0.000 1.022 212 S CA 1.135 59.498 58.200 0.271 0.000 0.983 212 S CB -0.394 63.026 63.200 0.368 0.000 0.803 212 S HN 0.516 nan 8.310 nan 0.000 0.480 213 Q N 0.793 120.658 119.800 0.108 0.000 2.198 213 Q HA 0.520 4.860 4.340 0.002 0.000 0.209 213 Q C 0.313 176.344 176.000 0.051 0.000 0.848 213 Q CA -0.031 55.815 55.803 0.071 0.000 0.974 213 Q CB 0.667 29.442 28.738 0.062 0.000 1.115 213 Q HN 0.675 nan 8.270 nan 0.000 0.494 214 A N 1.075 123.924 122.820 0.047 0.000 2.407 214 A HA 0.046 4.367 4.320 0.002 0.000 0.248 214 A C 1.036 178.631 177.584 0.019 0.000 1.082 214 A CA -0.311 51.744 52.037 0.028 0.000 0.785 214 A CB 0.491 19.504 19.000 0.022 0.000 1.020 214 A HN 0.131 nan 8.150 nan 0.000 0.489 215 E N 0.472 120.679 120.200 0.011 0.000 2.130 215 E HA -0.170 4.180 4.350 0.002 0.000 0.196 215 E C -0.171 176.432 176.600 0.005 0.000 0.998 215 E CA 1.576 57.980 56.400 0.007 0.000 0.806 215 E CB 0.096 29.797 29.700 0.002 0.000 0.738 215 E HN 0.709 nan 8.360 nan 0.000 0.459 216 D N -0.692 119.708 120.400 0.001 0.000 2.378 216 D HA 0.117 4.758 4.640 0.002 0.000 0.265 216 D C -2.053 174.241 176.300 -0.010 0.000 1.229 216 D CA -2.249 51.749 54.000 -0.004 0.000 0.914 216 D CB 1.276 42.073 40.800 -0.005 0.000 1.140 216 D HN -0.239 nan 8.370 nan 0.000 0.516 217 P HA -0.117 nan 4.420 nan 0.000 0.218 217 P C 1.245 178.510 177.300 -0.059 0.000 1.149 217 P CA 0.702 63.770 63.100 -0.052 0.000 0.817 217 P CB 0.569 32.229 31.700 -0.067 0.000 0.785 218 E N 0.128 120.307 120.200 -0.035 0.000 2.058 218 E HA -0.184 4.167 4.350 0.002 0.000 0.194 218 E C 2.165 178.759 176.600 -0.010 0.000 0.997 218 E CA 1.681 58.067 56.400 -0.024 0.000 0.801 218 E CB -0.303 29.390 29.700 -0.011 0.000 0.746 218 E HN 0.126 nan 8.360 nan 0.000 0.450 219 S N -0.259 115.436 115.700 -0.008 0.000 2.402 219 S HA -0.069 4.402 4.470 0.002 0.000 0.229 219 S C 2.044 176.643 174.600 -0.000 0.000 1.021 219 S CA 1.118 59.316 58.200 -0.004 0.000 0.974 219 S CB -0.173 63.021 63.200 -0.010 0.000 0.800 219 S HN 0.395 nan 8.310 nan 0.000 0.484 220 A N 1.473 124.295 122.820 0.004 0.000 1.902 220 A HA 0.255 4.576 4.320 0.002 0.000 0.217 220 A C 2.521 180.192 177.584 0.145 0.000 1.181 220 A CA 1.776 53.834 52.037 0.035 0.000 0.623 220 A CB -1.443 17.591 19.000 0.056 0.000 0.818 220 A HN 0.849 nan 8.150 nan 0.000 0.443 221 A N -0.548 122.329 122.820 0.095 0.000 1.930 221 A HA -0.139 4.182 4.320 0.002 0.000 0.217 221 A C 2.254 179.915 177.584 0.128 0.000 1.175 221 A CA 1.642 53.746 52.037 0.111 0.000 0.627 221 A CB -0.457 18.529 19.000 -0.023 0.000 0.815 221 A HN 0.531 nan 8.150 nan 0.000 0.443 222 R N -0.452 120.089 120.500 0.068 0.000 2.075 222 R HA -0.154 4.187 4.340 0.002 0.000 0.232 222 R C 2.214 178.551 176.300 0.062 0.000 1.126 222 R CA 1.830 57.964 56.100 0.057 0.000 0.963 222 R CB -0.164 30.153 30.300 0.027 0.000 0.858 222 R HN 0.420 nan 8.270 nan 0.000 0.435 223 K N -0.126 120.294 120.400 0.033 0.000 2.057 223 K HA -0.109 4.211 4.320 0.002 0.000 0.207 223 K C 1.696 178.300 176.600 0.008 0.000 1.049 223 K CA 1.591 57.867 56.287 -0.018 0.000 0.931 223 K CB -0.336 32.106 32.500 -0.097 0.000 0.714 223 K HN 0.109 nan 8.250 nan 0.000 0.440 224 F N 0.384 120.344 119.950 0.017 0.000 2.095 224 F HA -0.181 4.346 4.527 0.001 0.000 0.298 224 F C 2.549 178.375 175.800 0.043 0.000 1.104 224 F CA 1.556 59.575 58.000 0.032 0.000 1.232 224 F CB -0.190 38.825 39.000 0.026 0.000 0.987 224 F HN 0.032 nan 8.300 nan 0.000 0.475 225 R N 0.848 121.485 120.500 0.230 0.000 2.091 225 R HA -0.168 4.173 4.340 0.002 0.000 0.238 225 R C 1.932 178.299 176.300 0.112 0.000 1.136 225 R CA 1.865 58.051 56.100 0.144 0.000 0.959 225 R CB -0.493 29.867 30.300 0.099 0.000 0.856 225 R HN 0.315 nan 8.270 nan 0.000 0.437 226 E N -0.496 119.758 120.200 0.089 0.000 2.051 226 E HA -0.244 4.107 4.350 0.002 0.000 0.192 226 E C 1.883 178.532 176.600 0.081 0.000 0.991 226 E CA 1.565 58.003 56.400 0.063 0.000 0.799 226 E CB -0.100 29.623 29.700 0.038 0.000 0.748 226 E HN 0.400 nan 8.360 nan 0.000 0.449 227 E N 0.745 121.013 120.200 0.113 0.000 2.031 227 E HA -0.185 4.166 4.350 0.002 0.000 0.193 227 E C 1.918 178.678 176.600 0.267 0.000 0.994 227 E CA 1.084 57.596 56.400 0.186 0.000 0.800 227 E CB -0.035 29.754 29.700 0.149 0.000 0.752 227 E HN 0.093 nan 8.360 nan 0.000 0.447 228 I N 1.105 121.813 120.570 0.230 0.000 2.226 228 I HA -0.249 3.922 4.170 0.002 0.000 0.245 228 I C 2.363 178.577 176.117 0.162 0.000 1.100 228 I CA 1.437 62.868 61.300 0.218 0.000 1.374 228 I CB -1.422 36.688 38.000 0.185 0.000 1.057 228 I HN 0.320 nan 8.210 nan 0.000 0.413 229 Q N 0.049 119.915 119.800 0.111 0.000 2.061 229 Q HA -0.188 4.153 4.340 0.002 0.000 0.204 229 Q C 2.246 178.262 176.000 0.027 0.000 0.984 229 Q CA 2.365 58.205 55.803 0.062 0.000 0.846 229 Q CB -0.267 28.497 28.738 0.043 0.000 0.902 229 Q HN 0.464 nan 8.270 nan 0.000 0.421 230 T N -0.038 114.513 114.554 -0.005 0.000 2.652 230 T HA -0.193 4.158 4.350 0.002 0.000 0.267 230 T C 1.429 175.986 174.700 -0.238 0.000 1.039 230 T CA 1.466 63.477 62.100 -0.149 0.000 1.153 230 T CB -0.408 68.328 68.868 -0.220 0.000 0.863 230 T HN 0.331 nan 8.240 nan 0.000 0.428 231 Y N 1.154 121.473 120.300 0.033 0.000 2.373 231 Y HA 0.054 4.605 4.550 0.002 0.000 0.293 231 Y C 2.442 178.361 175.900 0.033 0.000 1.129 231 Y CA 0.704 58.824 58.100 0.034 0.000 1.226 231 Y CB -0.062 38.424 38.460 0.044 0.000 1.000 231 Y HN 0.140 nan 8.280 nan 0.000 0.549 232 K N -0.774 119.709 120.400 0.138 0.000 2.103 232 K HA -0.098 4.223 4.320 0.002 0.000 0.204 232 K C 1.938 178.566 176.600 0.047 0.000 1.052 232 K CA 1.693 58.034 56.287 0.090 0.000 0.945 232 K CB -0.256 32.288 32.500 0.074 0.000 0.722 232 K HN 0.158 nan 8.250 nan 0.000 0.443 233 T N 0.143 114.705 114.554 0.014 0.000 2.821 233 T HA -0.076 4.274 4.350 0.002 0.000 0.267 233 T C 1.750 176.442 174.700 -0.014 0.000 1.046 233 T CA 1.394 63.489 62.100 -0.007 0.000 1.139 233 T CB -0.155 68.696 68.868 -0.029 0.000 0.871 233 T HN 0.433 nan 8.240 nan 0.000 0.454 234 G N 1.605 110.384 108.800 -0.036 0.000 2.985 234 G HA2 0.196 4.157 3.960 0.002 0.000 0.209 234 G HA3 0.196 4.157 3.960 0.002 0.000 0.209 234 G C 0.519 175.441 174.900 0.037 0.000 1.165 234 G CA -0.318 44.763 45.100 -0.032 0.000 0.776 234 G HN 0.545 nan 8.290 nan 0.000 0.541 235 R N 0.000 120.539 120.500 0.064 0.000 2.786 235 R HA 0.000 4.341 4.340 0.002 0.000 0.208 235 R CA 0.000 56.142 56.100 0.070 0.000 0.921 235 R CB 0.000 30.358 30.300 0.097 0.000 0.687 235 R HN 0.000 nan 8.270 nan 0.000 0.535