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 2v41_1_C DATA FIRST_RESID 2 DATA SEQUENCE GITLGEVFPN FEADSTIGKL KFHDWLGNSW GVLFSHPRDF TPVSTTELGR DATA SEQUENCE VIQLEGDFKK RGVKLIALSC DNVADHKEWS EDVKCLSGVK GDMPYPIIAD DATA SEQUENCE ETRELAVKLG MVDPDERTST GMPLTCRAVF IIGPDKKLKL SILYPATTGR DATA SEQUENCE NFSEILRVID SLQLTAQKKV ATPADWQPGD RCMVVPGVSA EEAKTLFPNM DATA SEQUENCE EVKAVPSGKG YLRYTP 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 2 G C 0.000 174.894 174.900 -0.010 0.000 0.946 2 G CA 0.000 45.104 45.100 0.006 0.000 0.502 3 I N 0.929 121.519 120.570 0.034 0.000 2.498 3 I HA 0.711 4.884 4.170 0.004 0.000 0.290 3 I C 0.399 176.583 176.117 0.112 0.000 1.032 3 I CA -0.477 60.842 61.300 0.031 0.000 1.073 3 I CB 2.217 40.187 38.000 -0.051 0.000 1.251 3 I HN 0.854 nan 8.210 nan 0.000 0.426 4 T N 5.135 119.742 114.554 0.089 0.000 2.944 4 T HA 0.527 4.879 4.350 0.004 0.000 0.284 4 T C 0.153 174.925 174.700 0.120 0.000 1.010 4 T CA -0.903 61.257 62.100 0.099 0.000 1.025 4 T CB 1.163 70.070 68.868 0.065 0.000 1.079 4 T HN 0.497 nan 8.240 nan 0.000 0.516 5 L N 1.600 122.891 121.223 0.114 0.000 2.485 5 L HA 0.376 4.718 4.340 0.004 0.000 0.275 5 L C 1.847 178.773 176.870 0.093 0.000 1.207 5 L CA 1.044 55.953 54.840 0.115 0.000 0.855 5 L CB 0.016 42.132 42.059 0.094 0.000 1.114 5 L HN 1.256 nan 8.230 nan 0.000 0.485 6 G N 1.973 110.830 108.800 0.095 0.000 2.241 6 G HA2 -0.236 3.727 3.960 0.004 0.000 0.244 6 G HA3 -0.236 3.727 3.960 0.004 0.000 0.244 6 G C 0.287 175.232 174.900 0.075 0.000 0.998 6 G CA -0.208 44.934 45.100 0.071 0.000 0.621 6 G HN 0.632 nan 8.290 nan 0.000 0.519 7 E N 0.648 120.905 120.200 0.095 0.000 2.338 7 E HA 0.402 4.754 4.350 0.004 0.000 0.272 7 E C 0.685 177.361 176.600 0.127 0.000 1.029 7 E CA -0.417 56.037 56.400 0.089 0.000 0.872 7 E CB 1.552 31.295 29.700 0.072 0.000 1.015 7 E HN 0.164 nan 8.360 nan 0.000 0.417 8 V N 4.865 124.847 119.914 0.113 0.000 2.509 8 V HA -0.144 3.979 4.120 0.004 0.000 0.297 8 V C 0.309 176.542 176.094 0.233 0.000 1.014 8 V CA 0.531 62.930 62.300 0.165 0.000 1.127 8 V CB -0.683 31.230 31.823 0.151 0.000 0.925 8 V HN 0.500 nan 8.190 nan 0.000 0.480 9 F N 8.653 128.707 119.950 0.173 0.000 2.529 9 F HA 0.285 4.814 4.527 0.004 0.000 0.365 9 F C -1.406 174.568 175.800 0.290 0.000 1.102 9 F CA -2.017 56.104 58.000 0.202 0.000 1.271 9 F CB 0.548 39.704 39.000 0.260 0.000 1.120 9 F HN 0.386 nan 8.300 nan 0.000 0.579 10 P HA -0.141 nan 4.420 nan 0.000 0.261 10 P C -0.728 176.603 177.300 0.052 0.000 1.173 10 P CA 0.317 63.395 63.100 -0.037 0.000 0.760 10 P CB 0.341 31.965 31.700 -0.127 0.000 0.783 11 N N 3.426 121.978 118.700 -0.246 0.000 3.298 11 N HA 0.094 4.836 4.740 0.004 0.000 0.292 11 N C -0.641 174.753 175.510 -0.193 0.000 1.271 11 N CA -0.546 52.206 53.050 -0.497 0.000 1.184 11 N CB -1.086 36.861 38.487 -0.900 0.000 1.452 11 N HN 0.168 nan 8.380 nan 0.000 0.534 12 F N -0.578 119.378 119.950 0.010 0.000 2.410 12 F HA 0.499 5.029 4.527 0.004 0.000 0.334 12 F C 0.537 176.359 175.800 0.036 0.000 1.134 12 F CA -1.034 56.953 58.000 -0.022 0.000 1.227 12 F CB 0.576 39.525 39.000 -0.085 0.000 1.194 12 F HN 0.043 nan 8.300 nan 0.000 0.571 13 E N 1.083 121.430 120.200 0.245 0.000 2.216 13 E HA 0.676 5.028 4.350 0.004 0.000 0.279 13 E C -0.890 175.857 176.600 0.245 0.000 0.997 13 E CA -0.787 55.728 56.400 0.192 0.000 0.817 13 E CB 1.537 31.297 29.700 0.099 0.000 1.096 13 E HN 0.902 nan 8.360 nan 0.000 0.393 14 A N 3.184 126.138 122.820 0.223 0.000 2.587 14 A HA 0.406 4.728 4.320 0.004 0.000 0.293 14 A C -1.312 176.326 177.584 0.090 0.000 1.087 14 A CA -0.823 51.301 52.037 0.145 0.000 0.692 14 A CB 1.688 20.792 19.000 0.174 0.000 1.291 14 A HN 0.581 nan 8.150 nan 0.000 0.407 15 D N 0.272 120.705 120.400 0.055 0.000 2.312 15 D HA 0.709 5.352 4.640 0.004 0.000 0.248 15 D C 0.170 176.504 176.300 0.057 0.000 1.086 15 D CA 0.967 54.996 54.000 0.049 0.000 0.948 15 D CB 1.462 42.282 40.800 0.033 0.000 1.162 15 D HN 0.934 nan 8.370 nan 0.000 0.446 16 S N -1.264 114.473 115.700 0.063 0.000 2.636 16 S HA 0.205 4.677 4.470 0.004 0.000 0.268 16 S C 0.743 175.393 174.600 0.084 0.000 1.159 16 S CA -0.047 58.198 58.200 0.075 0.000 0.815 16 S CB 0.597 63.803 63.200 0.012 0.000 1.130 16 S HN 0.383 nan 8.310 nan 0.000 0.471 17 T N -0.659 113.953 114.554 0.095 0.000 3.077 17 T HA -0.012 4.341 4.350 0.004 0.000 0.269 17 T C 1.465 176.197 174.700 0.053 0.000 1.146 17 T CA 1.350 63.496 62.100 0.077 0.000 1.091 17 T CB -1.133 67.770 68.868 0.059 0.000 0.892 17 T HN 1.017 nan 8.240 nan 0.000 0.533 18 I N -2.887 117.715 120.570 0.053 0.000 4.025 18 I HA 0.658 4.831 4.170 0.004 0.000 0.336 18 I C 0.909 177.066 176.117 0.066 0.000 1.390 18 I CA -0.454 60.885 61.300 0.065 0.000 1.099 18 I CB -0.208 37.850 38.000 0.097 0.000 1.049 18 I HN 0.385 nan 8.210 nan 0.000 0.394 19 G N 1.792 110.626 108.800 0.057 0.000 2.526 19 G HA2 -0.131 3.832 3.960 0.004 0.000 0.250 19 G HA3 -0.131 3.832 3.960 0.004 0.000 0.250 19 G C -0.854 174.079 174.900 0.055 0.000 1.289 19 G CA -0.898 44.234 45.100 0.054 0.000 0.947 19 G HN 0.181 nan 8.290 nan 0.000 0.517 20 K N 0.160 120.593 120.400 0.055 0.000 2.436 20 K HA 0.451 4.773 4.320 0.004 0.000 0.275 20 K C 0.220 176.864 176.600 0.074 0.000 0.999 20 K CA 0.296 56.620 56.287 0.061 0.000 0.980 20 K CB 0.693 33.225 32.500 0.054 0.000 0.919 20 K HN 1.184 nan 8.250 nan 0.000 0.484 21 L N -0.960 120.313 121.223 0.082 0.000 2.465 21 L HA 0.570 4.912 4.340 0.004 0.000 0.257 21 L C -0.719 176.211 176.870 0.101 0.000 0.988 21 L CA -0.786 54.114 54.840 0.100 0.000 0.827 21 L CB 1.588 43.688 42.059 0.068 0.000 1.397 21 L HN 0.330 nan 8.230 nan 0.000 0.410 22 K N 0.985 121.444 120.400 0.098 0.000 2.235 22 K HA 0.359 4.681 4.320 0.004 0.000 0.266 22 K C 0.108 176.743 176.600 0.059 0.000 0.980 22 K CA -0.736 55.581 56.287 0.050 0.000 0.849 22 K CB 1.272 33.791 32.500 0.032 0.000 1.098 22 K HN 0.680 nan 8.250 nan 0.000 0.445 23 F N 3.861 123.624 119.950 -0.312 0.000 2.095 23 F HA -0.206 4.323 4.527 0.004 0.000 0.298 23 F C 1.706 177.565 175.800 0.098 0.000 1.104 23 F CA 1.928 59.743 58.000 -0.309 0.000 1.232 23 F CB -0.016 38.365 39.000 -1.031 0.000 0.987 23 F HN 0.775 nan 8.300 nan 0.000 0.475 24 H N -1.000 118.007 119.070 -0.104 0.000 2.387 24 H HA -0.150 4.408 4.556 0.004 0.000 0.299 24 H C 1.670 176.913 175.328 -0.142 0.000 1.090 24 H CA 0.933 56.893 56.048 -0.147 0.000 1.332 24 H CB -0.050 29.690 29.762 -0.037 0.000 1.386 24 H HN 0.253 nan 8.280 nan 0.000 0.516 25 D N 0.185 120.624 120.400 0.065 0.000 2.117 25 D HA -0.165 4.477 4.640 0.004 0.000 0.197 25 D C 1.893 178.197 176.300 0.006 0.000 0.987 25 D CA 0.760 54.777 54.000 0.027 0.000 0.829 25 D CB -0.606 40.225 40.800 0.051 0.000 0.961 25 D HN 0.474 nan 8.370 nan 0.000 0.460 26 W N 1.089 122.308 121.300 -0.135 0.000 2.379 26 W HA -0.110 4.552 4.660 0.004 0.000 0.307 26 W C 1.974 178.380 176.519 -0.189 0.000 1.200 26 W CA 0.696 57.965 57.345 -0.126 0.000 1.297 26 W CB -0.459 28.951 29.460 -0.083 0.000 1.140 26 W HN -0.055 nan 8.180 nan 0.000 0.507 27 L N 1.392 122.383 121.223 -0.387 0.000 2.017 27 L HA 0.117 4.459 4.340 0.004 0.000 0.208 27 L C 1.980 178.579 176.870 -0.452 0.000 1.073 27 L CA 2.451 56.924 54.840 -0.611 0.000 0.745 27 L CB -1.458 40.257 42.059 -0.573 0.000 0.894 27 L HN 0.377 nan 8.230 nan 0.000 0.432 28 G N -0.548 108.066 108.800 -0.311 0.000 2.578 28 G HA2 -0.437 3.525 3.960 0.004 0.000 0.275 28 G HA3 -0.437 3.525 3.960 0.004 0.000 0.275 28 G C 0.030 174.798 174.900 -0.220 0.000 1.271 28 G CA 0.299 45.264 45.100 -0.224 0.000 0.941 28 G HN 0.659 nan 8.290 nan 0.000 0.564 29 N N 0.628 119.226 118.700 -0.170 0.000 2.663 29 N HA 0.484 5.226 4.740 0.004 0.000 0.250 29 N C -0.358 175.068 175.510 -0.141 0.000 1.129 29 N CA 1.009 53.966 53.050 -0.155 0.000 0.995 29 N CB 0.212 38.634 38.487 -0.109 0.000 1.324 29 N HN 1.108 nan 8.380 nan 0.000 0.512 30 S N 2.376 117.970 115.700 -0.177 0.000 2.580 30 S HA 0.318 4.790 4.470 0.004 0.000 0.281 30 S C -1.484 173.046 174.600 -0.116 0.000 1.129 30 S CA -0.811 57.330 58.200 -0.098 0.000 0.862 30 S CB -0.084 63.042 63.200 -0.123 0.000 1.090 30 S HN 0.373 nan 8.310 nan 0.000 0.451 31 W N 2.134 123.400 121.300 -0.056 0.000 2.170 31 W HA 0.572 5.234 4.660 0.004 0.000 0.336 31 W C 1.051 177.571 176.519 0.001 0.000 1.283 31 W CA 1.007 58.344 57.345 -0.013 0.000 1.224 31 W CB 0.862 30.335 29.460 0.023 0.000 1.132 31 W HN 0.915 nan 8.180 nan 0.000 0.571 32 G N 0.176 109.149 108.800 0.288 0.000 2.690 32 G HA2 0.620 4.583 3.960 0.004 0.000 0.293 32 G HA3 0.620 4.583 3.960 0.004 0.000 0.293 32 G C -2.255 172.836 174.900 0.320 0.000 1.399 32 G CA -0.858 44.406 45.100 0.273 0.000 0.890 32 G HN 0.266 nan 8.290 nan 0.000 0.485 33 V N 1.457 121.566 119.914 0.324 0.000 2.380 33 V HA 0.406 4.529 4.120 0.004 0.000 0.286 33 V C -0.501 175.801 176.094 0.348 0.000 1.015 33 V CA -0.602 61.871 62.300 0.287 0.000 0.834 33 V CB 1.185 33.121 31.823 0.188 0.000 1.009 33 V HN 0.709 nan 8.190 nan 0.000 0.428 34 L N 7.162 128.593 121.223 0.346 0.000 2.292 34 L HA 0.797 5.139 4.340 0.004 0.000 0.284 34 L C -0.753 176.352 176.870 0.393 0.000 1.065 34 L CA 0.121 55.157 54.840 0.325 0.000 0.806 34 L CB 0.866 43.070 42.059 0.241 0.000 1.175 34 L HN 0.623 nan 8.230 nan 0.000 0.431 35 F N 2.593 122.615 119.950 0.120 0.000 2.581 35 F HA 0.812 5.341 4.527 0.004 0.000 0.311 35 F C -0.640 175.230 175.800 0.117 0.000 1.113 35 F CA -0.781 57.273 58.000 0.090 0.000 0.935 35 F CB 0.975 40.004 39.000 0.048 0.000 1.232 35 F HN 0.487 nan 8.300 nan 0.000 0.445 36 S N 2.333 118.121 115.700 0.147 0.000 2.638 36 S HA 0.793 5.266 4.470 0.004 0.000 0.298 36 S C -1.157 173.553 174.600 0.183 0.000 1.111 36 S CA -0.439 57.795 58.200 0.056 0.000 1.027 36 S CB 1.537 64.776 63.200 0.065 0.000 1.064 36 S HN 1.207 nan 8.310 nan 0.000 0.525 37 H N -1.165 117.936 119.070 0.052 0.000 2.980 37 H HA 0.471 5.030 4.556 0.004 0.000 0.367 37 H C -3.151 172.200 175.328 0.038 0.000 1.206 37 H CA -1.887 54.214 56.048 0.089 0.000 1.126 37 H CB 0.816 30.669 29.762 0.153 0.000 1.838 37 H HN 0.316 nan 8.280 nan 0.000 0.552 38 P HA 0.015 nan 4.420 nan 0.000 0.215 38 P C -0.006 177.268 177.300 -0.044 0.000 1.157 38 P CA 1.257 64.368 63.100 0.018 0.000 0.863 38 P CB 0.484 32.220 31.700 0.060 0.000 0.787 39 R N -1.528 118.988 120.500 0.027 0.000 2.604 39 R HA 0.199 4.542 4.340 0.004 0.000 0.261 39 R C -1.398 174.788 176.300 -0.189 0.000 1.080 39 R CA -0.650 55.414 56.100 -0.059 0.000 0.917 39 R CB 1.117 31.388 30.300 -0.049 0.000 1.252 39 R HN -0.193 nan 8.270 nan 0.000 0.456 40 D N 2.324 122.483 120.400 -0.400 0.000 2.361 40 D HA 0.162 4.804 4.640 0.004 0.000 0.239 40 D C 0.120 175.784 176.300 -1.059 0.000 1.200 40 D CA 0.559 53.791 54.000 -1.280 0.000 0.915 40 D CB 0.158 40.401 40.800 -0.928 0.000 1.170 40 D HN 0.469 nan 8.370 nan 0.000 0.444 41 F N -1.750 117.228 119.950 -1.620 0.000 3.074 41 F HA -0.227 4.301 4.527 0.003 0.000 0.287 41 F C 0.544 176.190 175.800 -0.256 0.000 0.932 41 F CA 0.615 58.272 58.000 -0.572 0.000 0.995 41 F CB -2.535 36.320 39.000 -0.242 0.000 0.966 41 F HN 0.221 nan 8.300 nan 0.000 0.721 42 T N -2.843 111.636 114.554 -0.125 0.000 2.893 42 T HA 0.626 4.978 4.350 0.004 0.000 0.291 42 T C -1.426 173.355 174.700 0.136 0.000 1.028 42 T CA -1.763 60.355 62.100 0.030 0.000 0.995 42 T CB 3.241 72.110 68.868 0.001 0.000 1.051 42 T HN -0.192 nan 8.240 nan 0.000 0.470 43 P HA -0.057 nan 4.420 nan 0.000 0.213 43 P C 1.746 179.139 177.300 0.154 0.000 1.170 43 P CA 0.651 63.841 63.100 0.150 0.000 0.893 43 P CB -0.194 31.572 31.700 0.109 0.000 0.784 44 V N 0.494 120.489 119.914 0.134 0.000 2.469 44 V HA -0.193 3.929 4.120 0.004 0.000 0.251 44 V C 2.696 178.896 176.094 0.176 0.000 1.064 44 V CA 2.228 64.614 62.300 0.142 0.000 1.066 44 V CB -1.580 30.323 31.823 0.133 0.000 0.667 44 V HN 0.160 nan 8.190 nan 0.000 0.461 45 S N -0.233 115.585 115.700 0.197 0.000 2.399 45 S HA -0.186 4.286 4.470 0.004 0.000 0.231 45 S C 2.068 176.857 174.600 0.316 0.000 1.022 45 S CA 1.924 60.266 58.200 0.237 0.000 0.983 45 S CB -0.317 62.978 63.200 0.158 0.000 0.803 45 S HN 0.728 nan 8.310 nan 0.000 0.480 46 T N 1.686 116.457 114.554 0.361 0.000 2.857 46 T HA -0.076 4.276 4.350 0.004 0.000 0.266 46 T C 2.341 177.081 174.700 0.067 0.000 1.048 46 T CA 1.581 63.818 62.100 0.228 0.000 1.139 46 T CB -0.666 68.373 68.868 0.284 0.000 0.874 46 T HN 0.736 nan 8.240 nan 0.000 0.455 47 T N 0.660 115.273 114.554 0.099 0.000 2.915 47 T HA -0.020 4.332 4.350 0.004 0.000 0.269 47 T C 1.711 176.427 174.700 0.027 0.000 1.071 47 T CA 1.002 63.137 62.100 0.058 0.000 1.132 47 T CB -0.177 68.740 68.868 0.082 0.000 0.878 47 T HN 0.424 nan 8.240 nan 0.000 0.479 48 E N 0.574 120.812 120.200 0.064 0.000 2.030 48 E HA 0.094 4.447 4.350 0.004 0.000 0.189 48 E C 2.084 178.585 176.600 -0.165 0.000 0.974 48 E CA 0.664 57.084 56.400 0.034 0.000 0.807 48 E CB -0.155 29.694 29.700 0.249 0.000 0.771 48 E HN 0.290 nan 8.360 nan 0.000 0.451 49 L N 0.709 121.916 121.223 -0.027 0.000 2.127 49 L HA -0.108 4.234 4.340 0.004 0.000 0.211 49 L C 2.333 179.160 176.870 -0.073 0.000 1.089 49 L CA 1.711 56.549 54.840 -0.004 0.000 0.757 49 L CB -0.905 41.139 42.059 -0.024 0.000 0.899 49 L HN 0.200 nan 8.230 nan 0.000 0.434 50 G N -0.846 107.877 108.800 -0.129 0.000 2.440 50 G HA2 -0.341 3.622 3.960 0.004 0.000 0.218 50 G HA3 -0.341 3.622 3.960 0.004 0.000 0.218 50 G C 1.823 176.654 174.900 -0.116 0.000 1.154 50 G CA 0.881 45.911 45.100 -0.117 0.000 0.767 50 G HN 0.266 nan 8.290 nan 0.000 0.552 51 R N 0.083 120.480 120.500 -0.172 0.000 2.092 51 R HA 0.046 4.388 4.340 0.004 0.000 0.231 51 R C 2.558 178.695 176.300 -0.270 0.000 1.119 51 R CA 1.237 57.216 56.100 -0.202 0.000 0.970 51 R CB -0.735 29.417 30.300 -0.248 0.000 0.864 51 R HN 0.229 nan 8.270 nan 0.000 0.440 52 V N 0.630 120.287 119.914 -0.428 0.000 2.307 52 V HA -0.226 3.897 4.120 0.004 0.000 0.245 52 V C 2.266 178.329 176.094 -0.051 0.000 1.045 52 V CA 1.982 64.034 62.300 -0.414 0.000 1.024 52 V CB -0.409 31.009 31.823 -0.675 0.000 0.651 52 V HN 0.306 nan 8.190 nan 0.000 0.449 53 I N -0.195 120.421 120.570 0.076 0.000 2.145 53 I HA -0.395 3.777 4.170 0.004 0.000 0.244 53 I C 2.711 178.847 176.117 0.031 0.000 1.075 53 I CA 1.888 63.238 61.300 0.083 0.000 1.332 53 I CB -0.492 37.502 38.000 -0.011 0.000 1.033 53 I HN 0.400 nan 8.210 nan 0.000 0.410 54 Q N 0.109 119.903 119.800 -0.010 0.000 2.181 54 Q HA -0.141 4.202 4.340 0.004 0.000 0.205 54 Q C 1.809 177.823 176.000 0.022 0.000 0.980 54 Q CA 1.173 56.973 55.803 -0.005 0.000 0.862 54 Q CB -0.012 28.712 28.738 -0.023 0.000 0.905 54 Q HN 0.570 nan 8.270 nan 0.000 0.429 55 L N 0.556 121.809 121.223 0.049 0.000 2.700 55 L HA 0.036 4.379 4.340 0.004 0.000 0.234 55 L C 1.571 178.577 176.870 0.226 0.000 1.156 55 L CA -0.135 54.773 54.840 0.114 0.000 0.946 55 L CB 0.115 42.276 42.059 0.170 0.000 1.216 55 L HN 0.206 nan 8.230 nan 0.000 0.493 56 E N 0.084 120.389 120.200 0.175 0.000 2.150 56 E HA -0.129 4.223 4.350 0.004 0.000 0.193 56 E C 2.047 178.765 176.600 0.198 0.000 0.985 56 E CA 1.370 57.901 56.400 0.217 0.000 0.814 56 E CB -0.395 29.410 29.700 0.175 0.000 0.752 56 E HN 0.237 nan 8.360 nan 0.000 0.466 57 G N 0.586 109.457 108.800 0.118 0.000 2.421 57 G HA2 -0.232 3.731 3.960 0.004 0.000 0.217 57 G HA3 -0.232 3.731 3.960 0.004 0.000 0.217 57 G C 0.920 175.851 174.900 0.053 0.000 1.143 57 G CA 0.826 45.971 45.100 0.075 0.000 0.784 57 G HN 0.281 nan 8.290 nan 0.000 0.541 58 D N 0.189 120.606 120.400 0.027 0.000 2.144 58 D HA -0.068 4.574 4.640 0.004 0.000 0.199 58 D C 1.965 178.188 176.300 -0.128 0.000 0.984 58 D CA 0.780 54.730 54.000 -0.082 0.000 0.834 58 D CB -0.190 40.507 40.800 -0.172 0.000 0.955 58 D HN 0.371 nan 8.370 nan 0.000 0.465 59 F N 0.943 120.891 119.950 -0.004 0.000 2.098 59 F HA 0.011 4.540 4.527 0.003 0.000 0.294 59 F C 2.301 178.110 175.800 0.015 0.000 1.107 59 F CA 0.970 58.973 58.000 0.005 0.000 1.234 59 F CB -0.141 38.869 39.000 0.017 0.000 1.002 59 F HN -0.223 nan 8.300 nan 0.000 0.472 60 K N 0.327 120.851 120.400 0.207 0.000 2.097 60 K HA -0.151 4.171 4.320 0.004 0.000 0.205 60 K C 1.891 178.533 176.600 0.070 0.000 1.050 60 K CA 1.187 57.553 56.287 0.132 0.000 0.938 60 K CB -0.107 32.463 32.500 0.117 0.000 0.718 60 K HN 0.171 nan 8.250 nan 0.000 0.442 61 K N 0.256 120.682 120.400 0.043 0.000 2.209 61 K HA -0.112 4.211 4.320 0.004 0.000 0.204 61 K C 1.667 178.260 176.600 -0.011 0.000 1.048 61 K CA 1.010 57.302 56.287 0.009 0.000 0.940 61 K CB 0.002 32.498 32.500 -0.008 0.000 0.729 61 K HN 0.065 nan 8.250 nan 0.000 0.451 62 R N -0.031 120.455 120.500 -0.023 0.000 2.319 62 R HA 0.017 4.360 4.340 0.004 0.000 0.204 62 R C 0.755 177.044 176.300 -0.020 0.000 0.954 62 R CA 0.462 56.528 56.100 -0.057 0.000 1.066 62 R CB 0.148 30.380 30.300 -0.113 0.000 0.991 62 R HN 0.335 nan 8.270 nan 0.000 0.486 63 G N 0.825 109.644 108.800 0.032 0.000 2.198 63 G HA2 -0.256 3.707 3.960 0.004 0.000 0.260 63 G HA3 -0.256 3.707 3.960 0.004 0.000 0.260 63 G C 0.020 174.992 174.900 0.119 0.000 1.025 63 G CA 0.120 45.260 45.100 0.067 0.000 0.769 63 G HN 0.172 nan 8.290 nan 0.000 0.507 64 V N 0.820 120.821 119.914 0.146 0.000 2.407 64 V HA 0.351 4.473 4.120 0.004 0.000 0.278 64 V C 0.693 176.905 176.094 0.196 0.000 1.037 64 V CA -0.608 61.825 62.300 0.223 0.000 0.900 64 V CB 1.594 33.601 31.823 0.306 0.000 0.983 64 V HN 0.294 nan 8.190 nan 0.000 0.459 65 K N 5.674 126.165 120.400 0.153 0.000 2.276 65 K HA 0.500 4.822 4.320 0.004 0.000 0.285 65 K C -0.883 175.904 176.600 0.312 0.000 1.062 65 K CA -0.307 56.061 56.287 0.136 0.000 0.918 65 K CB 1.079 33.483 32.500 -0.160 0.000 1.055 65 K HN 0.475 nan 8.250 nan 0.000 0.477 66 L N 4.390 125.796 121.223 0.304 0.000 2.307 66 L HA 0.535 4.878 4.340 0.004 0.000 0.282 66 L C -0.155 176.938 176.870 0.371 0.000 1.051 66 L CA -0.574 54.404 54.840 0.230 0.000 0.804 66 L CB 0.998 43.007 42.059 -0.084 0.000 1.197 66 L HN 0.565 nan 8.230 nan 0.000 0.431 67 I N 2.300 123.032 120.570 0.270 0.000 2.571 67 I HA 0.596 4.768 4.170 0.004 0.000 0.289 67 I C -0.410 175.584 176.117 -0.205 0.000 1.115 67 I CA -0.328 61.007 61.300 0.059 0.000 1.045 67 I CB 1.640 39.552 38.000 -0.146 0.000 1.238 67 I HN 0.712 nan 8.210 nan 0.000 0.424 68 A N 7.210 129.812 122.820 -0.364 0.000 2.271 68 A HA 0.824 5.147 4.320 0.004 0.000 0.288 68 A C -1.253 176.122 177.584 -0.349 0.000 1.094 68 A CA -0.474 51.137 52.037 -0.710 0.000 0.828 68 A CB 1.213 19.910 19.000 -0.505 0.000 1.091 68 A HN 0.764 nan 8.150 nan 0.000 0.493 69 L N 0.774 121.807 121.223 -0.317 0.000 2.513 69 L HA 0.654 4.996 4.340 0.004 0.000 0.261 69 L C -0.292 176.394 176.870 -0.307 0.000 0.945 69 L CA 0.074 54.779 54.840 -0.225 0.000 0.848 69 L CB 2.047 43.999 42.059 -0.178 0.000 1.334 69 L HN 1.117 nan 8.230 nan 0.000 0.407 70 S N 1.746 117.293 115.700 -0.255 0.000 2.671 70 S HA 0.389 4.861 4.470 0.004 0.000 0.277 70 S C 0.084 174.623 174.600 -0.102 0.000 1.165 70 S CA -0.581 57.435 58.200 -0.305 0.000 0.822 70 S CB 1.453 64.282 63.200 -0.618 0.000 1.150 70 S HN 0.705 nan 8.310 nan 0.000 0.479 71 C N 1.541 120.771 119.300 -0.116 0.000 2.626 71 C HA 0.289 4.752 4.460 0.004 0.000 0.266 71 C C 0.661 175.596 174.990 -0.092 0.000 1.317 71 C CA -0.348 58.616 59.018 -0.090 0.000 1.716 71 C CB -1.918 25.771 27.740 -0.085 0.000 1.819 71 C HN 0.662 nan 8.230 nan 0.000 0.578 72 D N 2.103 122.439 120.400 -0.106 0.000 2.377 72 D HA 0.118 4.760 4.640 0.004 0.000 0.245 72 D C -0.160 175.930 176.300 -0.350 0.000 1.196 72 D CA 0.199 54.089 54.000 -0.183 0.000 0.962 72 D CB 0.568 41.264 40.800 -0.174 0.000 1.127 72 D HN 0.443 nan 8.370 nan 0.000 0.471 73 N N -1.471 117.039 118.700 -0.317 0.000 2.515 73 N HA 0.031 4.774 4.740 0.004 0.000 0.279 73 N C 0.931 176.191 175.510 -0.417 0.000 1.164 73 N CA -0.640 52.237 53.050 -0.287 0.000 0.982 73 N CB 0.812 39.224 38.487 -0.125 0.000 1.170 73 N HN 0.073 nan 8.380 nan 0.000 0.474 74 V N 0.472 120.263 119.914 -0.205 0.000 2.313 74 V HA -0.356 3.767 4.120 0.004 0.000 0.253 74 V C 2.421 178.523 176.094 0.014 0.000 1.070 74 V CA 2.571 64.854 62.300 -0.027 0.000 1.057 74 V CB -1.539 30.307 31.823 0.038 0.000 0.653 74 V HN 0.892 nan 8.190 nan 0.000 0.450 75 A N 0.030 122.848 122.820 -0.004 0.000 1.859 75 A HA -0.310 4.012 4.320 0.004 0.000 0.217 75 A C 2.071 179.714 177.584 0.097 0.000 1.198 75 A CA 2.278 54.343 52.037 0.046 0.000 0.629 75 A CB -0.812 18.209 19.000 0.035 0.000 0.830 75 A HN 0.551 nan 8.150 nan 0.000 0.446 76 D N -1.195 119.252 120.400 0.078 0.000 2.144 76 D HA -0.137 4.506 4.640 0.004 0.000 0.199 76 D C 1.695 178.097 176.300 0.170 0.000 0.984 76 D CA 1.490 55.602 54.000 0.188 0.000 0.834 76 D CB -0.558 40.331 40.800 0.148 0.000 0.955 76 D HN 0.765 nan 8.370 nan 0.000 0.465 77 H N 0.753 119.889 119.070 0.110 0.000 2.290 77 H HA -0.057 4.501 4.556 0.004 0.000 0.298 77 H C 2.165 177.550 175.328 0.095 0.000 1.087 77 H CA 1.059 57.191 56.048 0.141 0.000 1.291 77 H CB 0.237 30.063 29.762 0.106 0.000 1.369 77 H HN 0.035 nan 8.280 nan 0.000 0.492 78 K N 0.405 120.929 120.400 0.208 0.000 2.103 78 K HA -0.177 4.145 4.320 0.004 0.000 0.207 78 K C 2.182 178.846 176.600 0.106 0.000 1.048 78 K CA 1.271 57.624 56.287 0.109 0.000 0.930 78 K CB 0.050 32.603 32.500 0.089 0.000 0.716 78 K HN 0.386 nan 8.250 nan 0.000 0.444 79 E N -0.119 120.186 120.200 0.175 0.000 2.016 79 E HA -0.193 4.159 4.350 0.004 0.000 0.190 79 E C 1.819 178.574 176.600 0.259 0.000 0.985 79 E CA 0.890 57.434 56.400 0.239 0.000 0.802 79 E CB -0.128 29.793 29.700 0.369 0.000 0.762 79 E HN 0.368 nan 8.360 nan 0.000 0.448 80 W N 1.693 122.937 121.300 -0.093 0.000 2.350 80 W HA -0.119 4.542 4.660 0.003 0.000 0.289 80 W C 2.249 178.669 176.519 -0.164 0.000 1.215 80 W CA 1.552 58.685 57.345 -0.354 0.000 1.236 80 W CB -0.477 28.390 29.460 -0.989 0.000 1.130 80 W HN -0.013 nan 8.180 nan 0.000 0.541 81 S N 0.461 116.034 115.700 -0.212 0.000 2.420 81 S HA -0.217 4.255 4.470 0.004 0.000 0.237 81 S C 1.586 176.012 174.600 -0.289 0.000 1.023 81 S CA 1.660 59.642 58.200 -0.363 0.000 0.991 81 S CB -0.300 62.777 63.200 -0.205 0.000 0.792 81 S HN 0.341 nan 8.310 nan 0.000 0.488 82 E N 1.170 121.284 120.200 -0.144 0.000 2.152 82 E HA -0.084 4.268 4.350 0.004 0.000 0.192 82 E C 1.415 177.955 176.600 -0.099 0.000 0.983 82 E CA 0.788 57.134 56.400 -0.089 0.000 0.818 82 E CB -0.375 29.322 29.700 -0.006 0.000 0.758 82 E HN 0.511 nan 8.360 nan 0.000 0.467 83 D N 0.550 120.889 120.400 -0.102 0.000 2.178 83 D HA -0.094 4.548 4.640 0.004 0.000 0.202 83 D C 2.099 178.278 176.300 -0.201 0.000 0.974 83 D CA 0.526 54.481 54.000 -0.076 0.000 0.841 83 D CB -0.168 40.679 40.800 0.079 0.000 0.953 83 D HN 0.023 nan 8.370 nan 0.000 0.478 84 V N 1.026 120.681 119.914 -0.432 0.000 2.358 84 V HA -0.208 3.914 4.120 0.004 0.000 0.246 84 V C 2.296 178.233 176.094 -0.262 0.000 1.047 84 V CA 1.435 63.462 62.300 -0.456 0.000 1.035 84 V CB -0.368 31.005 31.823 -0.750 0.000 0.658 84 V HN 0.140 nan 8.190 nan 0.000 0.452 85 K N -0.407 119.853 120.400 -0.233 0.000 2.032 85 K HA -0.240 4.082 4.320 0.004 0.000 0.209 85 K C 2.357 178.896 176.600 -0.102 0.000 1.048 85 K CA 1.856 58.051 56.287 -0.154 0.000 0.927 85 K CB -0.713 31.706 32.500 -0.135 0.000 0.712 85 K HN 0.575 nan 8.250 nan 0.000 0.441 86 C N 1.457 120.704 119.300 -0.088 0.000 2.413 86 C HA -0.095 4.367 4.460 0.004 0.000 0.276 86 C C 2.439 177.403 174.990 -0.043 0.000 1.236 86 C CA 0.445 59.433 59.018 -0.050 0.000 1.735 86 C CB -1.012 26.711 27.740 -0.028 0.000 2.031 86 C HN 0.454 nan 8.230 nan 0.000 0.474 87 L N 1.592 122.783 121.223 -0.053 0.000 2.012 87 L HA -0.124 4.218 4.340 0.004 0.000 0.210 87 L C 2.938 179.783 176.870 -0.042 0.000 1.073 87 L CA 2.788 57.606 54.840 -0.037 0.000 0.748 87 L CB -1.053 40.985 42.059 -0.035 0.000 0.891 87 L HN 0.711 nan 8.230 nan 0.000 0.431 88 S N -0.576 115.085 115.700 -0.065 0.000 2.387 88 S HA -0.164 4.308 4.470 0.004 0.000 0.230 88 S C 1.647 176.225 174.600 -0.038 0.000 1.035 88 S CA 1.451 59.618 58.200 -0.055 0.000 1.014 88 S CB -0.696 62.463 63.200 -0.068 0.000 0.836 88 S HN 0.741 nan 8.310 nan 0.000 0.466 89 G N -0.284 108.494 108.800 -0.037 0.000 2.179 89 G HA2 -0.219 3.743 3.960 0.004 0.000 0.260 89 G HA3 -0.219 3.743 3.960 0.004 0.000 0.260 89 G C 0.026 174.910 174.900 -0.026 0.000 0.977 89 G CA 0.110 45.194 45.100 -0.027 0.000 0.641 89 G HN 0.993 nan 8.290 nan 0.000 0.533 90 V N 1.583 121.477 119.914 -0.034 0.000 2.370 90 V HA 0.452 4.575 4.120 0.004 0.000 0.283 90 V C 0.676 176.746 176.094 -0.039 0.000 1.023 90 V CA -0.868 61.413 62.300 -0.031 0.000 0.857 90 V CB 1.604 33.410 31.823 -0.029 0.000 0.985 90 V HN 0.272 nan 8.190 nan 0.000 0.443 91 K N 2.792 123.174 120.400 -0.031 0.000 2.126 91 K HA 0.713 5.035 4.320 0.004 0.000 0.257 91 K C 0.520 177.100 176.600 -0.035 0.000 1.007 91 K CA 0.382 56.649 56.287 -0.032 0.000 0.928 91 K CB 1.468 33.955 32.500 -0.022 0.000 1.013 91 K HN 1.089 nan 8.250 nan 0.000 0.473 92 G N 1.599 110.376 108.800 -0.039 0.000 2.479 92 G HA2 -0.141 3.821 3.960 0.004 0.000 0.686 92 G HA3 -0.141 3.821 3.960 0.004 0.000 0.686 92 G C -1.377 173.490 174.900 -0.055 0.000 1.295 92 G CA -1.044 44.033 45.100 -0.038 0.000 0.922 92 G HN 0.549 nan 8.290 nan 0.000 0.582 93 D N 0.691 121.062 120.400 -0.048 0.000 2.419 93 D HA 0.315 4.957 4.640 0.004 0.000 0.236 93 D C 1.435 177.673 176.300 -0.102 0.000 1.165 93 D CA 0.143 54.105 54.000 -0.063 0.000 0.882 93 D CB 0.255 41.032 40.800 -0.039 0.000 1.201 93 D HN 0.369 nan 8.370 nan 0.000 0.443 94 M N 2.907 122.415 119.600 -0.154 0.000 2.284 94 M HA 0.007 4.489 4.480 0.004 0.000 0.351 94 M C -1.346 174.818 176.300 -0.228 0.000 1.443 94 M CA -0.867 54.267 55.300 -0.276 0.000 1.031 94 M CB 0.041 32.422 32.600 -0.366 0.000 1.893 94 M HN 0.202 nan 8.290 nan 0.000 0.456 95 P HA 0.057 nan 4.420 nan 0.000 0.253 95 P C -1.217 176.145 177.300 0.104 0.000 1.260 95 P CA 0.674 63.757 63.100 -0.029 0.000 0.800 95 P CB -0.151 31.587 31.700 0.063 0.000 1.162 96 Y N -3.116 117.216 120.300 0.053 0.000 2.581 96 Y HA 0.760 5.312 4.550 0.003 0.000 0.337 96 Y C -3.152 172.779 175.900 0.051 0.000 1.108 96 Y CA -3.654 54.503 58.100 0.096 0.000 1.033 96 Y CB -0.271 38.258 38.460 0.115 0.000 1.318 96 Y HN -0.347 nan 8.280 nan 0.000 0.459 97 P HA 0.429 nan 4.420 nan 0.000 0.274 97 P C -0.802 176.540 177.300 0.070 0.000 1.246 97 P CA -0.260 62.891 63.100 0.085 0.000 0.795 97 P CB 1.161 32.870 31.700 0.014 0.000 1.006 98 I N 1.438 121.985 120.570 -0.038 0.000 2.439 98 I HA 0.361 4.533 4.170 0.004 0.000 0.285 98 I C 0.172 176.228 176.117 -0.102 0.000 1.021 98 I CA -0.891 60.309 61.300 -0.167 0.000 1.091 98 I CB 1.282 39.009 38.000 -0.455 0.000 1.242 98 I HN 0.155 nan 8.210 nan 0.000 0.439 99 I N 4.972 125.490 120.570 -0.087 0.000 2.556 99 I HA 0.211 4.383 4.170 0.004 0.000 0.284 99 I C 0.858 177.053 176.117 0.131 0.000 1.114 99 I CA 0.115 61.415 61.300 -0.001 0.000 1.418 99 I CB 1.101 39.063 38.000 -0.062 0.000 1.394 99 I HN 0.667 nan 8.210 nan 0.000 0.552 100 A N 4.662 127.572 122.820 0.150 0.000 2.316 100 A HA 0.235 4.557 4.320 0.004 0.000 0.311 100 A C -0.132 177.442 177.584 -0.018 0.000 1.339 100 A CA -0.353 51.738 52.037 0.091 0.000 0.960 100 A CB -0.015 18.985 19.000 -0.001 0.000 1.152 100 A HN 0.719 nan 8.150 nan 0.000 0.547 101 D N 2.615 122.982 120.400 -0.055 0.000 2.973 101 D HA 0.180 4.823 4.640 0.004 0.000 0.263 101 D C 0.967 177.215 176.300 -0.086 0.000 1.266 101 D CA -0.002 53.937 54.000 -0.102 0.000 0.975 101 D CB 0.184 40.896 40.800 -0.147 0.000 1.032 101 D HN 0.653 nan 8.370 nan 0.000 0.510 102 E N -0.684 119.474 120.200 -0.070 0.000 2.152 102 E HA -0.118 4.234 4.350 0.004 0.000 0.192 102 E C 1.689 178.254 176.600 -0.058 0.000 0.983 102 E CA 1.141 57.503 56.400 -0.064 0.000 0.818 102 E CB 0.030 29.695 29.700 -0.057 0.000 0.758 102 E HN 0.440 nan 8.360 nan 0.000 0.467 103 T N -1.485 113.033 114.554 -0.059 0.000 3.118 103 T HA 0.053 4.405 4.350 0.004 0.000 0.260 103 T C 0.825 175.487 174.700 -0.063 0.000 1.139 103 T CA 0.069 62.137 62.100 -0.055 0.000 1.085 103 T CB 0.055 68.893 68.868 -0.051 0.000 0.934 103 T HN -0.025 nan 8.240 nan 0.000 0.518 104 R N 0.192 120.646 120.500 -0.077 0.000 3.953 104 R HA -0.160 4.182 4.340 0.004 0.000 0.340 104 R C 0.949 177.191 176.300 -0.096 0.000 1.195 104 R CA 1.143 57.193 56.100 -0.083 0.000 0.929 104 R CB -2.389 27.873 30.300 -0.063 0.000 1.402 104 R HN 0.639 nan 8.270 nan 0.000 0.540 105 E N -0.205 119.928 120.200 -0.111 0.000 2.107 105 E HA -0.029 4.323 4.350 0.004 0.000 0.191 105 E C 1.488 177.987 176.600 -0.168 0.000 0.982 105 E CA 1.380 57.709 56.400 -0.119 0.000 0.809 105 E CB -0.004 29.633 29.700 -0.104 0.000 0.756 105 E HN 0.387 nan 8.360 nan 0.000 0.459 106 L N 0.358 121.443 121.223 -0.231 0.000 2.072 106 L HA -0.099 4.244 4.340 0.004 0.000 0.205 106 L C 2.578 179.312 176.870 -0.226 0.000 1.079 106 L CA 0.815 55.461 54.840 -0.323 0.000 0.752 106 L CB -0.477 41.279 42.059 -0.506 0.000 0.906 106 L HN 0.140 nan 8.230 nan 0.000 0.436 107 A N -0.146 122.579 122.820 -0.158 0.000 1.917 107 A HA -0.187 4.135 4.320 0.004 0.000 0.219 107 A C 2.358 179.900 177.584 -0.069 0.000 1.182 107 A CA 2.208 54.192 52.037 -0.089 0.000 0.633 107 A CB -0.846 18.111 19.000 -0.071 0.000 0.819 107 A HN 0.205 nan 8.150 nan 0.000 0.448 108 V N -0.292 119.571 119.914 -0.085 0.000 2.302 108 V HA -0.168 3.954 4.120 0.004 0.000 0.243 108 V C 2.514 178.559 176.094 -0.082 0.000 1.036 108 V CA 2.299 64.558 62.300 -0.067 0.000 1.020 108 V CB -0.523 31.262 31.823 -0.064 0.000 0.657 108 V HN 0.657 nan 8.190 nan 0.000 0.453 109 K N 0.697 121.023 120.400 -0.124 0.000 2.020 109 K HA -0.160 4.162 4.320 0.004 0.000 0.212 109 K C 1.718 178.210 176.600 -0.179 0.000 1.050 109 K CA 1.963 58.156 56.287 -0.158 0.000 0.929 109 K CB -0.563 31.811 32.500 -0.210 0.000 0.714 109 K HN 0.408 nan 8.250 nan 0.000 0.443 110 L N -0.336 120.762 121.223 -0.209 0.000 2.599 110 L HA 0.155 4.497 4.340 0.004 0.000 0.230 110 L C 0.923 177.807 176.870 0.023 0.000 1.141 110 L CA 0.372 55.084 54.840 -0.213 0.000 0.877 110 L CB -0.521 41.318 42.059 -0.368 0.000 1.009 110 L HN 0.642 nan 8.230 nan 0.000 0.447 111 G N 1.802 110.612 108.800 0.016 0.000 2.249 111 G HA2 -0.324 3.638 3.960 0.004 0.000 0.273 111 G HA3 -0.324 3.638 3.960 0.004 0.000 0.273 111 G C 0.560 175.528 174.900 0.114 0.000 1.036 111 G CA 0.717 45.855 45.100 0.063 0.000 0.824 111 G HN 0.599 nan 8.290 nan 0.000 0.504 112 M N -1.719 117.949 119.600 0.114 0.000 2.778 112 M HA 0.602 5.084 4.480 0.004 0.000 0.359 112 M C 0.016 176.354 176.300 0.063 0.000 1.216 112 M CA -0.594 54.782 55.300 0.126 0.000 0.935 112 M CB 0.812 33.538 32.600 0.211 0.000 1.330 112 M HN -0.111 nan 8.290 nan 0.000 0.516 113 V N 1.443 121.379 119.914 0.036 0.000 2.555 113 V HA 0.101 4.223 4.120 0.004 0.000 0.286 113 V C -0.078 176.030 176.094 0.024 0.000 1.044 113 V CA 0.001 62.311 62.300 0.016 0.000 1.026 113 V CB 0.932 32.757 31.823 0.003 0.000 0.981 113 V HN 0.436 nan 8.190 nan 0.000 0.480 114 D N 6.048 126.460 120.400 0.020 0.000 2.351 114 D HA 0.224 4.866 4.640 0.004 0.000 0.251 114 D C -1.073 175.236 176.300 0.015 0.000 1.137 114 D CA -1.135 52.879 54.000 0.024 0.000 0.879 114 D CB 1.403 42.218 40.800 0.024 0.000 1.181 114 D HN 0.341 nan 8.370 nan 0.000 0.448 115 P HA -0.059 nan 4.420 nan 0.000 0.221 115 P C -0.038 177.267 177.300 0.008 0.000 1.150 115 P CA 0.994 64.100 63.100 0.011 0.000 0.800 115 P CB 0.533 32.239 31.700 0.011 0.000 0.787 116 D N -1.315 119.091 120.400 0.010 0.000 2.482 116 D HA 0.049 4.692 4.640 0.004 0.000 0.251 116 D C 0.413 176.718 176.300 0.008 0.000 1.073 116 D CA 0.435 54.440 54.000 0.008 0.000 0.892 116 D CB 0.407 41.213 40.800 0.010 0.000 1.202 116 D HN 0.089 nan 8.370 nan 0.000 0.496 117 E N 1.689 121.895 120.200 0.010 0.000 2.146 117 E HA 0.423 4.776 4.350 0.004 0.000 0.282 117 E C -0.023 176.578 176.600 0.000 0.000 0.989 117 E CA -0.018 56.386 56.400 0.008 0.000 0.799 117 E CB 1.846 31.555 29.700 0.014 0.000 1.088 117 E HN 0.075 nan 8.360 nan 0.000 0.397 118 R N 0.117 120.615 120.500 -0.003 0.000 2.867 118 R HA 0.390 4.732 4.340 0.004 0.000 0.268 118 R C 0.219 176.512 176.300 -0.011 0.000 1.014 118 R CA -0.749 55.346 56.100 -0.008 0.000 0.946 118 R CB 1.518 31.814 30.300 -0.008 0.000 1.208 118 R HN 0.564 nan 8.270 nan 0.000 0.477 119 T N -1.617 112.928 114.554 -0.015 0.000 2.726 119 T HA -0.023 4.329 4.350 0.004 0.000 0.294 119 T C 1.489 176.181 174.700 -0.014 0.000 1.013 119 T CA 0.124 62.215 62.100 -0.016 0.000 0.996 119 T CB 0.955 69.811 68.868 -0.021 0.000 1.016 119 T HN 0.678 nan 8.240 nan 0.000 0.529 120 S N 0.091 115.782 115.700 -0.014 0.000 2.400 120 S HA -0.138 4.334 4.470 0.004 0.000 0.232 120 S C 1.779 176.371 174.600 -0.013 0.000 1.025 120 S CA 1.407 59.599 58.200 -0.013 0.000 0.993 120 S CB -1.539 61.652 63.200 -0.015 0.000 0.808 120 S HN 1.058 nan 8.310 nan 0.000 0.478 121 T N -2.751 111.795 114.554 -0.014 0.000 3.188 121 T HA 0.573 4.925 4.350 0.004 0.000 0.250 121 T C 1.351 176.042 174.700 -0.014 0.000 1.077 121 T CA 0.289 62.381 62.100 -0.014 0.000 0.967 121 T CB -0.028 68.831 68.868 -0.015 0.000 1.006 121 T HN 1.176 nan 8.240 nan 0.000 0.552 122 G N 0.996 109.788 108.800 -0.013 0.000 2.157 122 G HA2 -0.201 3.761 3.960 0.004 0.000 0.239 122 G HA3 -0.201 3.761 3.960 0.004 0.000 0.239 122 G C -0.108 174.784 174.900 -0.014 0.000 0.982 122 G CA -0.165 44.928 45.100 -0.012 0.000 0.650 122 G HN 0.444 nan 8.290 nan 0.000 0.527 123 M N 1.263 120.853 119.600 -0.017 0.000 2.233 123 M HA 0.460 4.942 4.480 0.004 0.000 0.350 123 M C -2.051 174.236 176.300 -0.022 0.000 1.176 123 M CA -2.916 52.371 55.300 -0.021 0.000 1.150 123 M CB 0.464 33.049 32.600 -0.025 0.000 1.530 123 M HN -0.073 nan 8.290 nan 0.000 0.459 124 P HA 0.288 nan 4.420 nan 0.000 0.271 124 P C -0.972 176.311 177.300 -0.029 0.000 1.218 124 P CA -0.081 63.005 63.100 -0.023 0.000 0.780 124 P CB 0.466 32.151 31.700 -0.025 0.000 0.901 125 L N 1.016 122.225 121.223 -0.024 0.000 2.323 125 L HA 0.532 4.874 4.340 0.004 0.000 0.265 125 L C 0.853 177.710 176.870 -0.023 0.000 1.012 125 L CA -0.895 53.927 54.840 -0.031 0.000 0.820 125 L CB 1.916 43.960 42.059 -0.025 0.000 1.334 125 L HN 0.333 nan 8.230 nan 0.000 0.427 126 T N -2.207 112.326 114.554 -0.035 0.000 2.860 126 T HA 0.264 4.617 4.350 0.004 0.000 0.299 126 T C 0.497 175.208 174.700 0.018 0.000 1.045 126 T CA -0.902 61.191 62.100 -0.012 0.000 1.071 126 T CB 1.009 69.857 68.868 -0.032 0.000 0.985 126 T HN 0.773 nan 8.240 nan 0.000 0.537 127 C N 1.613 120.941 119.300 0.046 0.000 2.425 127 C HA 0.600 5.063 4.460 0.004 0.000 0.330 127 C C 0.715 175.763 174.990 0.096 0.000 2.590 127 C CA -1.300 57.762 59.018 0.072 0.000 1.822 127 C CB -0.421 27.364 27.740 0.075 0.000 1.989 127 C HN 0.930 nan 8.230 nan 0.000 0.437 128 R N 1.202 121.773 120.500 0.118 0.000 2.666 128 R HA 0.574 4.917 4.340 0.004 0.000 0.275 128 R C -0.313 176.011 176.300 0.040 0.000 1.266 128 R CA 0.142 56.318 56.100 0.127 0.000 1.401 128 R CB 0.533 30.930 30.300 0.162 0.000 1.145 128 R HN 0.833 nan 8.270 nan 0.000 0.581 129 A N 1.870 124.703 122.820 0.020 0.000 2.312 129 A HA 0.663 4.985 4.320 0.004 0.000 0.328 129 A C -0.261 177.206 177.584 -0.195 0.000 1.158 129 A CA -0.570 51.376 52.037 -0.151 0.000 0.821 129 A CB 1.254 20.194 19.000 -0.099 0.000 1.170 129 A HN 0.325 nan 8.150 nan 0.000 0.490 130 V N 1.423 121.071 119.914 -0.443 0.000 2.588 130 V HA 0.554 4.677 4.120 0.004 0.000 0.304 130 V C -1.367 174.384 176.094 -0.571 0.000 1.042 130 V CA -0.305 61.807 62.300 -0.314 0.000 0.877 130 V CB 1.230 32.918 31.823 -0.225 0.000 0.996 130 V HN 0.700 nan 8.190 nan 0.000 0.425 131 F N 4.235 124.248 119.950 0.104 0.000 2.477 131 F HA 0.642 5.171 4.527 0.005 0.000 0.335 131 F C 0.041 175.880 175.800 0.065 0.000 1.130 131 F CA -0.661 57.393 58.000 0.090 0.000 0.948 131 F CB 1.576 40.624 39.000 0.080 0.000 1.154 131 F HN 0.250 nan 8.300 nan 0.000 0.439 132 I N 5.189 125.899 120.570 0.233 0.000 2.321 132 I HA 0.432 4.605 4.170 0.004 0.000 0.291 132 I C -0.566 175.682 176.117 0.219 0.000 0.998 132 I CA -0.449 61.001 61.300 0.249 0.000 1.227 132 I CB 1.082 39.248 38.000 0.277 0.000 1.368 132 I HN 0.435 nan 8.210 nan 0.000 0.466 133 I N 5.072 125.740 120.570 0.164 0.000 2.433 133 I HA 0.505 4.677 4.170 0.004 0.000 0.292 133 I C 0.725 176.746 176.117 -0.160 0.000 1.001 133 I CA -0.318 60.977 61.300 -0.008 0.000 1.119 133 I CB 1.904 39.860 38.000 -0.074 0.000 1.289 133 I HN 0.598 nan 8.210 nan 0.000 0.438 134 G N 4.807 113.336 108.800 -0.452 0.000 2.502 134 G HA2 0.409 4.372 3.960 0.004 0.000 0.305 134 G HA3 0.409 4.372 3.960 0.004 0.000 0.305 134 G C -1.926 172.527 174.900 -0.745 0.000 1.190 134 G CA -1.258 43.180 45.100 -1.103 0.000 0.933 134 G HN 0.407 nan 8.290 nan 0.000 0.503 135 P HA -0.066 nan 4.420 nan 0.000 0.223 135 P C 0.762 177.862 177.300 -0.334 0.000 1.144 135 P CA 1.179 63.996 63.100 -0.471 0.000 0.783 135 P CB 0.152 31.625 31.700 -0.379 0.000 0.771 136 D N -1.335 118.871 120.400 -0.325 0.000 2.340 136 D HA -0.029 4.614 4.640 0.004 0.000 0.220 136 D C 0.653 176.829 176.300 -0.206 0.000 1.039 136 D CA -0.069 53.801 54.000 -0.216 0.000 0.866 136 D CB -0.295 40.407 40.800 -0.163 0.000 0.913 136 D HN -0.076 nan 8.370 nan 0.000 0.523 137 K N -0.885 119.360 120.400 -0.259 0.000 3.553 137 K HA -0.171 4.151 4.320 0.004 0.000 0.303 137 K C -0.244 176.334 176.600 -0.037 0.000 1.327 137 K CA 0.585 56.730 56.287 -0.235 0.000 0.983 137 K CB -2.077 30.140 32.500 -0.470 0.000 1.275 137 K HN 0.393 nan 8.250 nan 0.000 0.453 138 K N 0.905 121.273 120.400 -0.052 0.000 2.172 138 K HA 0.314 4.637 4.320 0.004 0.000 0.276 138 K C 0.232 176.873 176.600 0.069 0.000 1.013 138 K CA -0.853 55.457 56.287 0.039 0.000 0.913 138 K CB 0.872 33.372 32.500 0.001 0.000 1.055 138 K HN -0.018 nan 8.250 nan 0.000 0.461 139 L N 3.799 125.135 121.223 0.189 0.000 2.462 139 L HA -0.015 4.327 4.340 0.004 0.000 0.272 139 L C 0.640 177.610 176.870 0.166 0.000 1.166 139 L CA 0.828 55.804 54.840 0.227 0.000 0.880 139 L CB 0.420 42.694 42.059 0.359 0.000 1.142 139 L HN 0.545 nan 8.230 nan 0.000 0.473 140 K N 5.019 125.521 120.400 0.170 0.000 2.365 140 K HA 0.367 4.689 4.320 0.004 0.000 0.195 140 K C -0.431 176.270 176.600 0.168 0.000 1.079 140 K CA 0.243 56.633 56.287 0.171 0.000 0.979 140 K CB 0.405 33.057 32.500 0.253 0.000 0.929 140 K HN 0.579 nan 8.250 nan 0.000 0.523 141 L N 0.444 121.775 121.223 0.180 0.000 2.545 141 L HA 0.284 4.626 4.340 0.004 0.000 0.258 141 L C -1.712 175.234 176.870 0.127 0.000 0.942 141 L CA -0.281 54.640 54.840 0.135 0.000 0.855 141 L CB 2.115 44.243 42.059 0.115 0.000 1.374 141 L HN 0.117 nan 8.230 nan 0.000 0.411 142 S N 4.329 120.071 115.700 0.070 0.000 2.541 142 S HA 0.809 5.281 4.470 0.004 0.000 0.271 142 S C -0.964 173.587 174.600 -0.082 0.000 1.133 142 S CA -0.731 57.447 58.200 -0.037 0.000 0.876 142 S CB 1.832 65.057 63.200 0.041 0.000 1.105 142 S HN 0.875 nan 8.310 nan 0.000 0.470 143 I N -0.157 120.292 120.570 -0.203 0.000 2.730 143 I HA 0.798 4.970 4.170 0.004 0.000 0.298 143 I C -2.036 173.992 176.117 -0.147 0.000 1.089 143 I CA -1.370 59.850 61.300 -0.133 0.000 1.041 143 I CB 1.953 39.817 38.000 -0.227 0.000 1.235 143 I HN 0.589 nan 8.210 nan 0.000 0.423 144 L N 6.515 127.770 121.223 0.054 0.000 2.454 144 L HA 0.509 4.851 4.340 0.004 0.000 0.258 144 L C -1.313 175.722 176.870 0.275 0.000 1.025 144 L CA -0.246 54.647 54.840 0.088 0.000 0.901 144 L CB 0.825 42.918 42.059 0.058 0.000 1.210 144 L HN 0.481 nan 8.230 nan 0.000 0.457 145 Y N 4.170 124.445 120.300 -0.042 0.000 2.352 145 Y HA 0.641 5.193 4.550 0.004 0.000 0.326 145 Y C -1.988 173.913 175.900 0.003 0.000 1.166 145 Y CA -2.973 55.115 58.100 -0.020 0.000 1.182 145 Y CB 0.906 39.351 38.460 -0.025 0.000 1.216 145 Y HN 0.384 nan 8.280 nan 0.000 0.474 146 P HA 0.186 nan 4.420 nan 0.000 0.278 146 P C 0.024 177.382 177.300 0.097 0.000 1.258 146 P CA -0.131 63.016 63.100 0.078 0.000 0.811 146 P CB 1.291 33.007 31.700 0.027 0.000 1.063 147 A N 1.938 124.807 122.820 0.082 0.000 2.009 147 A HA -0.242 4.080 4.320 0.004 0.000 0.222 147 A C 1.933 179.566 177.584 0.082 0.000 1.175 147 A CA 2.952 55.040 52.037 0.086 0.000 0.651 147 A CB -2.201 16.837 19.000 0.063 0.000 0.815 147 A HN 0.712 nan 8.150 nan 0.000 0.459 148 T N -4.223 110.368 114.554 0.060 0.000 3.035 148 T HA 0.079 4.431 4.350 0.004 0.000 0.268 148 T C 0.574 175.309 174.700 0.059 0.000 1.109 148 T CA 1.363 63.493 62.100 0.050 0.000 1.119 148 T CB -0.324 68.560 68.868 0.026 0.000 0.900 148 T HN 0.248 nan 8.240 nan 0.000 0.503 149 T N 2.109 116.710 114.554 0.079 0.000 2.991 149 T HA 0.595 4.947 4.350 0.004 0.000 0.347 149 T C 0.541 175.357 174.700 0.194 0.000 1.122 149 T CA -0.763 61.391 62.100 0.090 0.000 1.062 149 T CB 0.881 69.742 68.868 -0.012 0.000 1.043 149 T HN 0.468 nan 8.240 nan 0.000 0.491 150 G N 2.765 111.670 108.800 0.175 0.000 2.464 150 G HA2 0.155 4.117 3.960 0.004 0.000 0.231 150 G HA3 0.155 4.117 3.960 0.004 0.000 0.231 150 G C 0.109 175.140 174.900 0.217 0.000 1.267 150 G CA -0.234 44.986 45.100 0.199 0.000 0.863 150 G HN 0.613 nan 8.290 nan 0.000 0.559 151 R N 0.530 121.095 120.500 0.108 0.000 2.546 151 R HA 0.218 4.560 4.340 0.004 0.000 0.266 151 R C 0.079 176.309 176.300 -0.118 0.000 1.086 151 R CA -0.776 55.222 56.100 -0.170 0.000 1.160 151 R CB 0.566 30.459 30.300 -0.677 0.000 1.138 151 R HN 0.533 nan 8.270 nan 0.000 0.567 152 N N 1.373 119.948 118.700 -0.208 0.000 2.546 152 N HA 0.082 4.824 4.740 0.004 0.000 0.238 152 N C -0.438 174.942 175.510 -0.217 0.000 0.984 152 N CA -0.149 52.852 53.050 -0.081 0.000 0.935 152 N CB 0.436 38.914 38.487 -0.014 0.000 1.122 152 N HN 0.448 nan 8.380 nan 0.000 0.510 153 F N 1.173 121.111 119.950 -0.021 0.000 2.615 153 F HA 0.066 4.595 4.527 0.003 0.000 0.297 153 F C 2.268 178.059 175.800 -0.014 0.000 1.124 153 F CA 0.264 58.262 58.000 -0.004 0.000 1.451 153 F CB 0.266 39.275 39.000 0.015 0.000 1.103 153 F HN 0.432 nan 8.300 nan 0.000 0.569 154 S N -0.096 115.662 115.700 0.097 0.000 2.368 154 S HA -0.244 4.229 4.470 0.004 0.000 0.225 154 S C 1.979 176.564 174.600 -0.025 0.000 1.030 154 S CA 1.572 59.778 58.200 0.011 0.000 0.999 154 S CB -0.282 62.922 63.200 0.005 0.000 0.844 154 S HN 0.341 nan 8.310 nan 0.000 0.459 155 E N 1.494 121.677 120.200 -0.028 0.000 2.110 155 E HA -0.072 4.281 4.350 0.004 0.000 0.193 155 E C 1.739 178.311 176.600 -0.047 0.000 0.988 155 E CA 1.060 57.439 56.400 -0.035 0.000 0.804 155 E CB -0.438 29.237 29.700 -0.042 0.000 0.745 155 E HN 0.550 nan 8.360 nan 0.000 0.458 156 I N 0.025 120.552 120.570 -0.071 0.000 2.226 156 I HA -0.264 3.908 4.170 0.004 0.000 0.245 156 I C 2.269 178.371 176.117 -0.025 0.000 1.100 156 I CA 0.933 62.215 61.300 -0.030 0.000 1.374 156 I CB -0.205 37.789 38.000 -0.010 0.000 1.057 156 I HN 0.152 nan 8.210 nan 0.000 0.413 157 L N -0.038 121.119 121.223 -0.111 0.000 2.141 157 L HA -0.165 4.177 4.340 0.004 0.000 0.209 157 L C 2.738 179.528 176.870 -0.133 0.000 1.094 157 L CA 0.992 55.680 54.840 -0.254 0.000 0.763 157 L CB -0.492 41.351 42.059 -0.359 0.000 0.908 157 L HN 0.202 nan 8.230 nan 0.000 0.437 158 R N 0.303 120.763 120.500 -0.066 0.000 2.080 158 R HA -0.175 4.167 4.340 0.004 0.000 0.236 158 R C 2.307 178.661 176.300 0.090 0.000 1.137 158 R CA 2.196 58.303 56.100 0.011 0.000 0.943 158 R CB -0.270 30.044 30.300 0.023 0.000 0.846 158 R HN 0.374 nan 8.270 nan 0.000 0.431 159 V N -1.419 118.522 119.914 0.046 0.000 2.515 159 V HA -0.132 3.990 4.120 0.004 0.000 0.250 159 V C 2.163 178.252 176.094 -0.009 0.000 1.058 159 V CA 1.481 63.806 62.300 0.042 0.000 1.064 159 V CB -0.613 31.228 31.823 0.030 0.000 0.675 159 V HN 0.259 nan 8.190 nan 0.000 0.461 160 I N 0.908 121.448 120.570 -0.051 0.000 2.208 160 I HA -0.214 3.958 4.170 0.004 0.000 0.245 160 I C 2.498 178.487 176.117 -0.213 0.000 1.097 160 I CA 2.144 63.345 61.300 -0.166 0.000 1.363 160 I CB -0.597 37.308 38.000 -0.159 0.000 1.051 160 I HN 0.290 nan 8.210 nan 0.000 0.413 161 D N 0.023 120.379 120.400 -0.073 0.000 2.117 161 D HA -0.182 4.461 4.640 0.004 0.000 0.197 161 D C 2.330 178.690 176.300 0.101 0.000 0.987 161 D CA 1.686 55.710 54.000 0.040 0.000 0.829 161 D CB -0.201 40.690 40.800 0.152 0.000 0.961 161 D HN 0.234 nan 8.370 nan 0.000 0.460 162 S N -0.408 115.345 115.700 0.088 0.000 2.371 162 S HA -0.046 4.426 4.470 0.004 0.000 0.224 162 S C 2.131 176.625 174.600 -0.177 0.000 1.029 162 S CA 0.461 58.540 58.200 -0.202 0.000 0.978 162 S CB -0.225 62.842 63.200 -0.223 0.000 0.833 162 S HN 0.174 nan 8.310 nan 0.000 0.466 163 L N 0.909 122.054 121.223 -0.130 0.000 2.027 163 L HA -0.107 4.235 4.340 0.004 0.000 0.206 163 L C 3.031 179.834 176.870 -0.111 0.000 1.074 163 L CA 1.508 56.304 54.840 -0.073 0.000 0.745 163 L CB -0.601 41.437 42.059 -0.035 0.000 0.898 163 L HN 0.415 nan 8.230 nan 0.000 0.433 164 Q N -0.407 119.178 119.800 -0.358 0.000 2.050 164 Q HA -0.260 4.082 4.340 0.004 0.000 0.202 164 Q C 2.248 178.208 176.000 -0.066 0.000 0.980 164 Q CA 1.583 57.206 55.803 -0.300 0.000 0.840 164 Q CB -0.336 28.125 28.738 -0.462 0.000 0.898 164 Q HN 0.322 nan 8.270 nan 0.000 0.424 165 L N 0.957 122.142 121.223 -0.062 0.000 2.012 165 L HA -0.186 4.157 4.340 0.004 0.000 0.210 165 L C 2.426 179.283 176.870 -0.022 0.000 1.073 165 L CA 2.535 57.361 54.840 -0.023 0.000 0.748 165 L CB -0.974 41.061 42.059 -0.039 0.000 0.891 165 L HN 0.357 nan 8.230 nan 0.000 0.431 166 T N -3.373 111.147 114.554 -0.056 0.000 3.035 166 T HA 0.039 4.391 4.350 0.004 0.000 0.268 166 T C 1.798 176.516 174.700 0.031 0.000 1.109 166 T CA 0.692 62.770 62.100 -0.038 0.000 1.119 166 T CB -0.674 68.147 68.868 -0.080 0.000 0.900 166 T HN 0.377 nan 8.240 nan 0.000 0.503 167 A N 1.018 123.886 122.820 0.081 0.000 2.014 167 A HA 0.050 4.372 4.320 0.004 0.000 0.218 167 A C 2.382 180.020 177.584 0.091 0.000 1.163 167 A CA 1.035 53.148 52.037 0.127 0.000 0.652 167 A CB -0.454 18.701 19.000 0.257 0.000 0.808 167 A HN 0.588 nan 8.150 nan 0.000 0.449 168 Q N -1.033 118.810 119.800 0.073 0.000 2.349 168 Q HA 0.090 4.432 4.340 0.004 0.000 0.209 168 Q C -0.149 175.878 176.000 0.045 0.000 0.920 168 Q CA 0.546 56.383 55.803 0.057 0.000 0.901 168 Q CB 0.355 29.126 28.738 0.054 0.000 1.021 168 Q HN 0.301 nan 8.270 nan 0.000 0.519 169 K N 0.606 121.037 120.400 0.052 0.000 2.395 169 K HA 0.336 4.658 4.320 0.004 0.000 0.247 169 K C -0.722 175.939 176.600 0.102 0.000 0.973 169 K CA -0.547 55.785 56.287 0.075 0.000 0.828 169 K CB 1.408 33.967 32.500 0.099 0.000 1.272 169 K HN -0.117 nan 8.250 nan 0.000 0.439 170 K N 1.646 122.154 120.400 0.180 0.000 3.006 170 K HA 0.149 4.471 4.320 0.004 0.000 0.262 170 K C 0.397 177.101 176.600 0.173 0.000 1.289 170 K CA -0.171 56.228 56.287 0.186 0.000 1.245 170 K CB -0.397 32.230 32.500 0.212 0.000 1.614 170 K HN 0.417 nan 8.250 nan 0.000 0.322 171 V N -3.086 116.863 119.914 0.057 0.000 3.155 171 V HA 0.941 5.064 4.120 0.004 0.000 0.313 171 V C -1.020 175.002 176.094 -0.119 0.000 1.162 171 V CA -1.223 61.036 62.300 -0.067 0.000 1.048 171 V CB 1.952 33.735 31.823 -0.066 0.000 1.092 171 V HN 0.228 nan 8.190 nan 0.000 0.447 172 A N 0.880 123.588 122.820 -0.188 0.000 2.486 172 A HA 0.857 5.180 4.320 0.004 0.000 0.300 172 A C -0.231 177.168 177.584 -0.309 0.000 1.048 172 A CA -0.071 51.839 52.037 -0.212 0.000 0.696 172 A CB 1.629 20.541 19.000 -0.148 0.000 1.278 172 A HN 1.773 nan 8.150 nan 0.000 0.405 173 T N 1.375 115.680 114.554 -0.414 0.000 2.799 173 T HA 0.737 5.090 4.350 0.004 0.000 0.286 173 T C -2.196 172.355 174.700 -0.249 0.000 0.973 173 T CA -1.406 60.319 62.100 -0.624 0.000 1.035 173 T CB 1.090 69.238 68.868 -1.201 0.000 0.932 173 T HN 0.485 nan 8.240 nan 0.000 0.469 174 P HA 0.426 nan 4.420 nan 0.000 0.279 174 P C -0.181 177.179 177.300 0.100 0.000 1.276 174 P CA -0.721 62.391 63.100 0.020 0.000 0.801 174 P CB 0.297 32.040 31.700 0.071 0.000 1.127 175 A N 1.067 123.934 122.820 0.080 0.000 2.600 175 A HA -0.058 4.264 4.320 0.004 0.000 0.244 175 A C 0.756 178.417 177.584 0.129 0.000 1.016 175 A CA 0.916 53.007 52.037 0.089 0.000 0.778 175 A CB -1.267 17.773 19.000 0.067 0.000 0.920 175 A HN 0.722 nan 8.150 nan 0.000 0.513 176 D N -0.544 119.931 120.400 0.125 0.000 3.059 176 D HA -0.198 4.444 4.640 0.004 0.000 0.220 176 D C -0.140 176.256 176.300 0.160 0.000 1.169 176 D CA 1.649 55.717 54.000 0.113 0.000 0.902 176 D CB -1.780 39.061 40.800 0.069 0.000 1.116 176 D HN 0.884 nan 8.370 nan 0.000 0.417 177 W N 1.935 123.237 121.300 0.003 0.000 2.264 177 W HA 0.155 4.817 4.660 0.004 0.000 0.331 177 W C 0.286 176.798 176.519 -0.011 0.000 1.364 177 W CA 0.358 57.703 57.345 0.001 0.000 1.253 177 W CB 0.548 30.009 29.460 0.002 0.000 1.215 177 W HN -0.134 nan 8.180 nan 0.000 0.561 178 Q N 6.958 126.347 119.800 -0.687 0.000 2.301 178 Q HA 0.340 4.682 4.340 0.004 0.000 0.267 178 Q C -2.167 172.873 176.000 -1.600 0.000 1.035 178 Q CA -2.388 52.859 55.803 -0.926 0.000 0.856 178 Q CB 0.999 29.458 28.738 -0.465 0.000 1.337 178 Q HN 0.312 nan 8.270 nan 0.000 0.450 179 P HA -0.059 nan 4.420 nan 0.000 0.259 179 P C 0.547 177.561 177.300 -0.477 0.000 1.163 179 P CA 1.408 63.982 63.100 -0.877 0.000 0.760 179 P CB 0.118 31.576 31.700 -0.404 0.000 0.762 180 G N 1.944 110.603 108.800 -0.235 0.000 2.159 180 G HA2 -0.194 3.768 3.960 0.004 0.000 0.256 180 G HA3 -0.194 3.768 3.960 0.004 0.000 0.256 180 G C -0.148 174.697 174.900 -0.092 0.000 0.977 180 G CA -0.325 44.722 45.100 -0.088 0.000 0.652 180 G HN 0.478 nan 8.290 nan 0.000 0.531 181 D N 0.450 120.728 120.400 -0.204 0.000 2.304 181 D HA 0.419 5.061 4.640 0.004 0.000 0.247 181 D C 1.275 177.725 176.300 0.249 0.000 1.089 181 D CA -0.517 53.460 54.000 -0.038 0.000 0.910 181 D CB 0.752 41.477 40.800 -0.125 0.000 1.199 181 D HN 0.509 nan 8.370 nan 0.000 0.426 182 R N 1.260 121.893 120.500 0.220 0.000 2.740 182 R HA -0.018 4.325 4.340 0.004 0.000 0.263 182 R C -0.928 175.580 176.300 0.347 0.000 0.997 182 R CA 0.193 56.450 56.100 0.262 0.000 1.108 182 R CB -0.386 30.039 30.300 0.209 0.000 0.969 182 R HN 0.365 nan 8.270 nan 0.000 0.431 183 C N 2.676 122.101 119.300 0.210 0.000 2.505 183 C HA 0.592 5.054 4.460 0.004 0.000 0.358 183 C C 0.005 174.953 174.990 -0.070 0.000 1.226 183 C CA -0.859 58.174 59.018 0.025 0.000 1.900 183 C CB 1.638 29.341 27.740 -0.062 0.000 2.306 183 C HN 0.788 nan 8.230 nan 0.000 0.512 184 M N 2.038 121.522 119.600 -0.194 0.000 2.238 184 M HA 0.346 4.829 4.480 0.004 0.000 0.350 184 M C -0.411 175.711 176.300 -0.297 0.000 1.138 184 M CA -0.412 54.716 55.300 -0.287 0.000 1.040 184 M CB 0.973 33.405 32.600 -0.279 0.000 1.639 184 M HN 0.331 nan 8.290 nan 0.000 0.451 185 V N 4.430 124.119 119.914 -0.375 0.000 2.572 185 V HA 0.141 4.264 4.120 0.004 0.000 0.291 185 V C 0.562 176.523 176.094 -0.222 0.000 1.039 185 V CA -0.779 61.252 62.300 -0.449 0.000 1.055 185 V CB 0.756 32.199 31.823 -0.634 0.000 0.969 185 V HN 0.721 nan 8.190 nan 0.000 0.482 186 V N 4.842 124.676 119.914 -0.132 0.000 2.843 186 V HA 0.231 4.353 4.120 0.004 0.000 0.305 186 V C -0.875 175.200 176.094 -0.033 0.000 1.065 186 V CA -1.003 61.258 62.300 -0.065 0.000 1.116 186 V CB 0.265 32.072 31.823 -0.027 0.000 0.968 186 V HN 0.724 nan 8.190 nan 0.000 0.487 187 P HA -0.085 nan 4.420 nan 0.000 0.217 187 P C 1.497 178.803 177.300 0.011 0.000 1.148 187 P CA 1.994 65.093 63.100 -0.002 0.000 0.828 187 P CB -0.153 31.542 31.700 -0.009 0.000 0.783 188 G N -0.268 108.539 108.800 0.012 0.000 2.559 188 G HA2 -0.035 3.927 3.960 0.004 0.000 0.216 188 G HA3 -0.035 3.927 3.960 0.004 0.000 0.216 188 G C 0.497 175.420 174.900 0.038 0.000 1.126 188 G CA 0.006 45.119 45.100 0.022 0.000 0.778 188 G HN 0.217 nan 8.290 nan 0.000 0.543 189 V N 2.322 122.268 119.914 0.054 0.000 2.427 189 V HA 0.282 4.404 4.120 0.004 0.000 0.268 189 V C 0.902 177.037 176.094 0.068 0.000 1.046 189 V CA -0.618 61.733 62.300 0.085 0.000 0.970 189 V CB 0.634 32.554 31.823 0.162 0.000 1.001 189 V HN 0.423 nan 8.190 nan 0.000 0.476 190 S N 4.906 120.641 115.700 0.057 0.000 2.596 190 S HA 0.371 4.843 4.470 0.004 0.000 0.260 190 S C 1.471 176.105 174.600 0.056 0.000 1.336 190 S CA 0.062 58.289 58.200 0.046 0.000 0.993 190 S CB 1.205 64.425 63.200 0.035 0.000 0.923 190 S HN 0.969 nan 8.310 nan 0.000 0.567 191 A N 0.271 123.118 122.820 0.045 0.000 1.930 191 A HA -0.027 4.295 4.320 0.004 0.000 0.217 191 A C 2.082 179.696 177.584 0.049 0.000 1.175 191 A CA 1.721 53.786 52.037 0.047 0.000 0.627 191 A CB -1.067 17.953 19.000 0.034 0.000 0.815 191 A HN 0.896 nan 8.150 nan 0.000 0.443 192 E N -0.412 119.811 120.200 0.038 0.000 2.158 192 E HA -0.072 4.280 4.350 0.004 0.000 0.191 192 E C 1.938 178.556 176.600 0.031 0.000 0.982 192 E CA 1.062 57.480 56.400 0.030 0.000 0.823 192 E CB -0.097 29.616 29.700 0.021 0.000 0.766 192 E HN 0.717 nan 8.360 nan 0.000 0.468 193 E N -0.497 119.726 120.200 0.039 0.000 2.072 193 E HA -0.128 4.225 4.350 0.004 0.000 0.190 193 E C 1.855 178.484 176.600 0.049 0.000 0.982 193 E CA 0.835 57.254 56.400 0.033 0.000 0.803 193 E CB -0.099 29.624 29.700 0.039 0.000 0.755 193 E HN 0.275 nan 8.360 nan 0.000 0.453 194 A N 1.338 124.228 122.820 0.116 0.000 2.019 194 A HA -0.181 4.141 4.320 0.004 0.000 0.219 194 A C 1.986 179.646 177.584 0.128 0.000 1.164 194 A CA 1.187 53.349 52.037 0.208 0.000 0.644 194 A CB -0.358 18.783 19.000 0.236 0.000 0.805 194 A HN 0.113 nan 8.150 nan 0.000 0.449 195 K N -0.989 119.455 120.400 0.073 0.000 2.211 195 K HA -0.128 4.194 4.320 0.004 0.000 0.204 195 K C 1.574 178.188 176.600 0.024 0.000 1.047 195 K CA 1.805 58.121 56.287 0.048 0.000 0.935 195 K CB -0.093 32.426 32.500 0.032 0.000 0.728 195 K HN 0.604 nan 8.250 nan 0.000 0.452 196 T N 0.262 114.814 114.554 -0.003 0.000 3.045 196 T HA 0.013 4.365 4.350 0.004 0.000 0.239 196 T C 1.549 176.182 174.700 -0.112 0.000 1.008 196 T CA -0.018 62.057 62.100 -0.042 0.000 1.143 196 T CB -0.049 68.792 68.868 -0.045 0.000 0.894 196 T HN -0.032 nan 8.240 nan 0.000 0.451 197 L N 0.326 121.430 121.223 -0.199 0.000 2.093 197 L HA 0.239 4.581 4.340 0.004 0.000 0.208 197 L C -0.164 176.264 176.870 -0.738 0.000 1.085 197 L CA 1.512 56.042 54.840 -0.517 0.000 0.755 197 L CB -0.351 41.281 42.059 -0.712 0.000 0.904 197 L HN 0.220 nan 8.230 nan 0.000 0.435 198 F N -1.106 118.852 119.950 0.014 0.000 2.660 198 F HA 0.360 4.889 4.527 0.004 0.000 0.352 198 F C -1.636 174.175 175.800 0.019 0.000 1.257 198 F CA -2.095 55.916 58.000 0.019 0.000 1.200 198 F CB 0.219 39.231 39.000 0.021 0.000 1.473 198 F HN -0.092 nan 8.300 nan 0.000 0.561 199 P HA -0.104 nan 4.420 nan 0.000 0.219 199 P C 0.059 177.412 177.300 0.088 0.000 1.146 199 P CA 1.488 64.634 63.100 0.077 0.000 0.808 199 P CB 0.195 31.920 31.700 0.042 0.000 0.779 200 N N -1.885 116.881 118.700 0.112 0.000 2.338 200 N HA 0.172 4.914 4.740 0.004 0.000 0.251 200 N C 0.172 175.741 175.510 0.098 0.000 1.199 200 N CA -0.261 52.841 53.050 0.087 0.000 0.879 200 N CB -0.106 38.425 38.487 0.073 0.000 1.159 200 N HN 0.093 nan 8.380 nan 0.000 0.514 201 M N 1.201 120.875 119.600 0.122 0.000 2.249 201 M HA 0.063 4.546 4.480 0.004 0.000 0.340 201 M C -0.176 176.163 176.300 0.065 0.000 1.166 201 M CA 0.693 56.047 55.300 0.089 0.000 1.115 201 M CB 0.666 33.320 32.600 0.089 0.000 1.606 201 M HN 0.130 nan 8.290 nan 0.000 0.448 202 E N 3.114 123.356 120.200 0.070 0.000 2.187 202 E HA 0.536 4.888 4.350 0.004 0.000 0.268 202 E C -1.823 174.834 176.600 0.094 0.000 0.896 202 E CA -0.809 55.632 56.400 0.069 0.000 0.766 202 E CB 1.839 31.574 29.700 0.058 0.000 1.142 202 E HN 0.571 nan 8.360 nan 0.000 0.408 203 V N 4.900 124.849 119.914 0.058 0.000 2.448 203 V HA 0.349 4.471 4.120 0.004 0.000 0.295 203 V C -0.253 175.860 176.094 0.032 0.000 1.025 203 V CA -0.868 61.454 62.300 0.036 0.000 0.859 203 V CB 1.682 33.505 31.823 0.000 0.000 0.988 203 V HN 0.538 nan 8.190 nan 0.000 0.431 204 K N 3.590 124.011 120.400 0.036 0.000 2.293 204 K HA 0.661 4.984 4.320 0.004 0.000 0.267 204 K C -0.036 176.524 176.600 -0.066 0.000 1.010 204 K CA -0.283 56.015 56.287 0.018 0.000 0.875 204 K CB 1.604 34.174 32.500 0.117 0.000 1.106 204 K HN 0.851 nan 8.250 nan 0.000 0.450 205 A N 3.234 126.021 122.820 -0.054 0.000 2.445 205 A HA 0.396 4.719 4.320 0.004 0.000 0.242 205 A C -0.114 177.426 177.584 -0.074 0.000 1.075 205 A CA -0.338 51.658 52.037 -0.068 0.000 0.777 205 A CB 0.252 19.230 19.000 -0.037 0.000 1.013 205 A HN 0.493 nan 8.150 nan 0.000 0.493 206 V N -0.108 119.756 119.914 -0.084 0.000 3.007 206 V HA 0.504 4.626 4.120 0.004 0.000 0.311 206 V C -2.193 173.893 176.094 -0.013 0.000 1.120 206 V CA -1.579 60.684 62.300 -0.062 0.000 0.980 206 V CB 1.067 32.812 31.823 -0.131 0.000 1.033 206 V HN 0.617 nan 8.190 nan 0.000 0.429 207 P HA -0.198 nan 4.420 nan 0.000 0.217 207 P C 1.857 179.176 177.300 0.032 0.000 1.158 207 P CA 2.397 65.510 63.100 0.021 0.000 0.887 207 P CB -0.001 31.716 31.700 0.028 0.000 0.792 208 S N -1.841 113.893 115.700 0.058 0.000 2.493 208 S HA -0.043 4.429 4.470 0.004 0.000 0.243 208 S C 1.846 176.481 174.600 0.058 0.000 0.991 208 S CA 1.133 59.376 58.200 0.073 0.000 0.957 208 S CB -1.556 61.722 63.200 0.131 0.000 0.756 208 S HN 0.399 nan 8.310 nan 0.000 0.521 209 G N 0.781 109.601 108.800 0.035 0.000 2.179 209 G HA2 -0.294 3.668 3.960 0.004 0.000 0.260 209 G HA3 -0.294 3.668 3.960 0.004 0.000 0.260 209 G C 0.129 175.044 174.900 0.025 0.000 0.977 209 G CA 0.549 45.661 45.100 0.020 0.000 0.641 209 G HN 0.629 nan 8.290 nan 0.000 0.533 210 K N -0.352 120.082 120.400 0.057 0.000 2.117 210 K HA 0.526 4.848 4.320 0.004 0.000 0.240 210 K C 1.269 177.878 176.600 0.014 0.000 1.031 210 K CA -0.005 56.340 56.287 0.096 0.000 0.909 210 K CB 0.725 33.377 32.500 0.253 0.000 1.097 210 K HN 0.283 nan 8.250 nan 0.000 0.492 211 G N 0.557 109.386 108.800 0.048 0.000 3.774 211 G HA2 0.026 3.988 3.960 0.004 0.000 0.287 211 G HA3 0.026 3.988 3.960 0.004 0.000 0.287 211 G C 0.599 175.472 174.900 -0.045 0.000 1.030 211 G CA -0.269 44.811 45.100 -0.033 0.000 0.824 211 G HN 0.677 nan 8.290 nan 0.000 0.518 212 Y N -1.419 118.862 120.300 -0.033 0.000 2.516 212 Y HA 0.343 4.895 4.550 0.004 0.000 0.291 212 Y C 0.992 176.834 175.900 -0.096 0.000 1.131 212 Y CA -0.696 57.370 58.100 -0.058 0.000 1.281 212 Y CB 0.025 38.453 38.460 -0.054 0.000 1.013 212 Y HN 0.036 nan 8.280 nan 0.000 0.554 213 L N 3.441 124.440 121.223 -0.372 0.000 2.389 213 L HA 0.333 4.675 4.340 0.004 0.000 0.265 213 L C -0.683 176.053 176.870 -0.223 0.000 1.167 213 L CA -0.167 54.486 54.840 -0.311 0.000 1.045 213 L CB -0.268 41.578 42.059 -0.355 0.000 1.351 213 L HN 0.143 nan 8.230 nan 0.000 0.419 214 R N 3.509 123.858 120.500 -0.252 0.000 2.409 214 R HA 0.400 4.742 4.340 0.004 0.000 0.313 214 R C -1.340 174.800 176.300 -0.267 0.000 0.953 214 R CA -0.672 55.326 56.100 -0.171 0.000 0.849 214 R CB 1.384 31.603 30.300 -0.134 0.000 1.171 214 R HN 0.262 nan 8.270 nan 0.000 0.458 215 Y N 0.230 120.465 120.300 -0.108 0.000 2.457 215 Y HA 0.263 4.815 4.550 0.004 0.000 0.333 215 Y C 1.128 176.957 175.900 -0.119 0.000 1.119 215 Y CA -0.312 57.729 58.100 -0.098 0.000 1.143 215 Y CB 2.111 40.541 38.460 -0.049 0.000 1.230 215 Y HN 0.380 nan 8.280 nan 0.000 0.469 216 T N 3.434 118.035 114.554 0.079 0.000 2.899 216 T HA 0.354 4.706 4.350 0.004 0.000 0.284 216 T C -2.223 172.546 174.700 0.115 0.000 1.004 216 T CA -1.693 60.442 62.100 0.058 0.000 1.043 216 T CB 0.565 69.455 68.868 0.037 0.000 1.013 216 T HN 0.356 nan 8.240 nan 0.000 0.518 217 P HA 0.000 nan 4.420 nan 0.000 0.216 217 P CA 0.000 63.141 63.100 0.068 0.000 0.800 217 P CB 0.000 31.740 31.700 0.067 0.000 0.726