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 3fua_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERNKLARQI IDTCLEMTRL GLNQGTAGNV SVRYQDGMLI TPTGIPYEKL DATA SEQUENCE TESHIVFIDG NGKHEEGKLP SSEWRFHMAA YQSRPDANAV VHNHAVHCTA DATA SEQUENCE VSILNRSIPA IHYMIAAAGG NSIPCAPYAT FGTRELSEHV ALALKNRKAT DATA SEQUENCE LLQHHGLIAC EVNLEKALWL AHEVEVLAQL YLTTLAITDP VPVLSDEEIA DATA SEQUENCE VVLEKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.402 176.300 0.171 0.000 1.140 1 M CA 0.000 55.374 55.300 0.124 0.000 0.988 1 M CB 0.000 32.672 32.600 0.119 0.000 1.302 2 E N 2.268 122.553 120.200 0.141 0.000 2.145 2 E HA 0.399 4.749 4.350 -0.000 0.000 0.270 2 E C 0.867 177.507 176.600 0.066 0.000 0.906 2 E CA -0.230 56.238 56.400 0.114 0.000 0.761 2 E CB 2.109 31.842 29.700 0.054 0.000 1.116 2 E HN 0.670 nan 8.360 nan 0.000 0.408 3 R N 3.646 124.164 120.500 0.029 0.000 2.165 3 R HA -0.244 4.096 4.340 -0.000 0.000 0.254 3 R C 1.194 177.396 176.300 -0.164 0.000 1.153 3 R CA 2.441 58.395 56.100 -0.243 0.000 0.971 3 R CB 0.028 30.204 30.300 -0.207 0.000 0.878 3 R HN 0.557 nan 8.270 nan 0.000 0.449 4 N N -0.133 118.523 118.700 -0.073 0.000 2.300 4 N HA -0.090 4.650 4.740 -0.000 0.000 0.179 4 N C 1.306 176.797 175.510 -0.032 0.000 1.016 4 N CA 0.721 53.740 53.050 -0.052 0.000 0.876 4 N CB 0.020 38.487 38.487 -0.033 0.000 0.979 4 N HN 0.174 nan 8.380 nan 0.000 0.432 5 K N 1.386 121.777 120.400 -0.015 0.000 2.097 5 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 5 K C 2.190 178.790 176.600 0.001 0.000 1.050 5 K CA 0.372 56.659 56.287 0.001 0.000 0.938 5 K CB -0.440 32.070 32.500 0.017 0.000 0.718 5 K HN 0.219 nan 8.250 nan 0.000 0.442 6 L N 0.501 121.718 121.223 -0.010 0.000 2.056 6 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 6 L C 2.555 179.414 176.870 -0.018 0.000 1.078 6 L CA 1.161 55.996 54.840 -0.008 0.000 0.749 6 L CB -0.615 41.423 42.059 -0.035 0.000 0.901 6 L HN 0.090 nan 8.230 nan 0.000 0.433 7 A N 0.072 122.864 122.820 -0.048 0.000 1.902 7 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 7 A C 2.384 179.963 177.584 -0.007 0.000 1.181 7 A CA 1.557 53.575 52.037 -0.032 0.000 0.623 7 A CB -0.474 18.496 19.000 -0.049 0.000 0.818 7 A HN 0.304 nan 8.150 nan 0.000 0.443 8 R N -0.758 119.737 120.500 -0.008 0.000 2.081 8 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 8 R C 2.507 178.816 176.300 0.015 0.000 1.131 8 R CA 1.659 57.760 56.100 0.001 0.000 0.960 8 R CB -0.286 30.013 30.300 -0.002 0.000 0.856 8 R HN 0.687 nan 8.270 nan 0.000 0.436 9 Q N 0.185 119.997 119.800 0.020 0.000 2.124 9 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 9 Q C 2.152 178.178 176.000 0.043 0.000 0.977 9 Q CA 1.252 57.075 55.803 0.033 0.000 0.850 9 Q CB -0.049 28.713 28.738 0.039 0.000 0.901 9 Q HN 0.403 nan 8.270 nan 0.000 0.429 10 I N 0.426 121.023 120.570 0.046 0.000 2.179 10 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 10 I C 2.129 178.281 176.117 0.058 0.000 1.088 10 I CA 1.190 62.527 61.300 0.062 0.000 1.357 10 I CB -0.263 37.775 38.000 0.063 0.000 1.051 10 I HN 0.193 nan 8.210 nan 0.000 0.409 11 I N 0.538 121.137 120.570 0.048 0.000 2.286 11 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 11 I C 2.020 178.167 176.117 0.050 0.000 1.115 11 I CA 1.278 62.612 61.300 0.056 0.000 1.392 11 I CB -0.474 37.552 38.000 0.043 0.000 1.065 11 I HN 0.220 nan 8.210 nan 0.000 0.418 12 D N 0.365 120.788 120.400 0.038 0.000 2.144 12 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 12 D C 2.236 178.549 176.300 0.021 0.000 0.978 12 D CA 1.519 55.536 54.000 0.029 0.000 0.833 12 D CB -0.197 40.617 40.800 0.025 0.000 0.961 12 D HN 0.306 nan 8.370 nan 0.000 0.470 13 T N 0.046 114.619 114.554 0.032 0.000 2.777 13 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 13 T C 2.270 176.974 174.700 0.007 0.000 1.040 13 T CA 0.695 62.813 62.100 0.030 0.000 1.141 13 T CB -0.476 68.427 68.868 0.057 0.000 0.868 13 T HN 0.219 nan 8.240 nan 0.000 0.444 14 C N 0.865 120.175 119.300 0.016 0.000 2.425 14 C HA 0.029 4.489 4.460 -0.000 0.000 0.277 14 C C 2.595 177.511 174.990 -0.124 0.000 1.280 14 C CA 0.269 59.274 59.018 -0.021 0.000 1.744 14 C CB -1.272 26.494 27.740 0.044 0.000 1.989 14 C HN 0.384 nan 8.230 nan 0.000 0.491 15 L N 0.662 121.845 121.223 -0.067 0.000 2.027 15 L HA -0.061 4.279 4.340 -0.000 0.000 0.206 15 L C 2.478 179.277 176.870 -0.119 0.000 1.074 15 L CA 1.838 56.619 54.840 -0.098 0.000 0.745 15 L CB -1.070 41.002 42.059 0.022 0.000 0.898 15 L HN 0.262 nan 8.230 nan 0.000 0.433 16 E N -0.876 119.284 120.200 -0.066 0.000 2.153 16 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 16 E C 2.288 178.837 176.600 -0.085 0.000 0.988 16 E CA 1.195 57.559 56.400 -0.060 0.000 0.811 16 E CB -0.206 29.475 29.700 -0.032 0.000 0.746 16 E HN 0.363 nan 8.360 nan 0.000 0.466 17 M N -0.691 118.854 119.600 -0.092 0.000 2.296 17 M HA -0.122 4.358 4.480 -0.000 0.000 0.265 17 M C 1.441 177.662 176.300 -0.132 0.000 1.064 17 M CA 1.435 56.682 55.300 -0.088 0.000 1.109 17 M CB 0.092 32.653 32.600 -0.066 0.000 1.396 17 M HN 0.069 nan 8.290 nan 0.000 0.430 18 T N -0.446 113.974 114.554 -0.224 0.000 2.896 18 T HA -0.040 4.310 4.350 -0.000 0.000 0.263 18 T C 1.760 176.373 174.700 -0.145 0.000 1.050 18 T CA 0.837 62.773 62.100 -0.273 0.000 1.140 18 T CB -0.168 68.340 68.868 -0.599 0.000 0.877 18 T HN 0.416 nan 8.240 nan 0.000 0.457 19 R N 0.495 120.925 120.500 -0.117 0.000 2.096 19 R HA 0.084 4.424 4.340 -0.000 0.000 0.235 19 R C 2.002 178.268 176.300 -0.057 0.000 1.127 19 R CA 0.939 56.999 56.100 -0.067 0.000 0.968 19 R CB -0.261 30.004 30.300 -0.057 0.000 0.861 19 R HN 0.370 nan 8.270 nan 0.000 0.440 20 L N -1.139 120.042 121.223 -0.070 0.000 2.492 20 L HA 0.142 4.482 4.340 -0.000 0.000 0.223 20 L C 1.170 178.045 176.870 0.007 0.000 1.132 20 L CA 0.613 55.419 54.840 -0.056 0.000 0.850 20 L CB 0.170 42.165 42.059 -0.107 0.000 0.966 20 L HN 0.494 nan 8.230 nan 0.000 0.454 21 G N -0.044 108.746 108.800 -0.017 0.000 2.132 21 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.234 21 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.234 21 G C 0.697 175.594 174.900 -0.005 0.000 0.989 21 G CA 0.292 45.388 45.100 -0.007 0.000 0.676 21 G HN 0.299 nan 8.290 nan 0.000 0.522 22 L N -0.731 120.485 121.223 -0.012 0.000 2.162 22 L HA 0.211 4.551 4.340 -0.000 0.000 0.205 22 L C 1.702 178.547 176.870 -0.041 0.000 1.086 22 L CA 0.588 55.421 54.840 -0.012 0.000 0.778 22 L CB -0.310 41.749 42.059 0.000 0.000 0.928 22 L HN 0.276 nan 8.230 nan 0.000 0.446 23 N N 0.375 119.030 118.700 -0.075 0.000 2.413 23 N HA 0.216 4.956 4.740 -0.000 0.000 0.266 23 N C -0.848 174.615 175.510 -0.079 0.000 1.238 23 N CA -0.109 52.882 53.050 -0.099 0.000 0.972 23 N CB 0.586 38.966 38.487 -0.179 0.000 1.210 23 N HN 0.079 nan 8.380 nan 0.000 0.547 24 Q N -1.189 118.578 119.800 -0.054 0.000 3.108 24 Q HA 0.073 4.413 4.340 -0.000 0.000 0.082 24 Q C -0.592 175.394 176.000 -0.024 0.000 1.629 24 Q CA 0.611 56.413 55.803 -0.001 0.000 0.279 24 Q CB -1.264 27.481 28.738 0.012 0.000 0.574 24 Q HN 1.128 nan 8.270 nan 0.000 0.322 25 G N 1.581 110.369 108.800 -0.020 0.000 3.421 25 G HA2 0.115 4.075 3.960 -0.000 0.000 0.656 25 G HA3 0.115 4.075 3.960 -0.000 0.000 0.656 25 G C 0.517 175.358 174.900 -0.099 0.000 1.007 25 G CA 0.914 45.991 45.100 -0.039 0.000 0.811 25 G HN 2.291 nan 8.290 nan 0.000 0.433 26 T N -1.057 113.423 114.554 -0.124 0.000 11.562 26 T HA 0.026 4.376 4.350 -0.000 0.000 0.412 26 T C 1.837 176.352 174.700 -0.309 0.000 1.498 26 T CA 2.251 64.201 62.100 -0.250 0.000 2.462 26 T CB -1.954 66.664 68.868 -0.416 0.000 2.836 26 T HN 3.203 nan 8.240 nan 0.000 0.936 27 A N 0.713 123.379 122.820 -0.257 0.000 2.439 27 A HA 0.430 4.750 4.320 -0.000 0.000 0.686 27 A C 1.062 178.531 177.584 -0.191 0.000 0.142 27 A CA 0.913 52.857 52.037 -0.155 0.000 0.040 27 A CB -1.598 17.385 19.000 -0.029 0.000 3.973 27 A HN 2.370 nan 8.150 nan 0.000 0.548 28 G N 0.623 109.378 108.800 -0.076 0.000 2.574 28 G HA2 0.735 4.695 3.960 -0.000 0.000 0.248 28 G HA3 0.735 4.695 3.960 -0.000 0.000 0.248 28 G C -0.222 174.772 174.900 0.156 0.000 1.422 28 G CA -0.110 45.001 45.100 0.018 0.000 1.051 28 G HN 2.078 nan 8.290 nan 0.000 0.560 29 N N -2.562 116.303 118.700 0.274 0.000 2.446 29 N HA 0.509 5.249 4.740 -0.000 0.000 0.272 29 N C -1.431 174.302 175.510 0.373 0.000 1.127 29 N CA -0.751 52.472 53.050 0.289 0.000 0.896 29 N CB 2.435 41.104 38.487 0.302 0.000 1.658 29 N HN 0.424 nan 8.380 nan 0.000 0.483 30 V N -0.118 119.957 119.914 0.268 0.000 3.001 30 V HA 0.928 5.048 4.120 -0.000 0.000 0.314 30 V C -0.453 175.790 176.094 0.247 0.000 1.099 30 V CA -0.632 61.840 62.300 0.287 0.000 0.989 30 V CB 1.763 33.695 31.823 0.182 0.000 1.040 30 V HN 1.050 nan 8.190 nan 0.000 0.434 31 S N 1.229 117.122 115.700 0.322 0.000 2.565 31 S HA 0.879 5.349 4.470 -0.000 0.000 0.269 31 S C -1.159 173.657 174.600 0.361 0.000 1.153 31 S CA -0.486 57.900 58.200 0.309 0.000 0.835 31 S CB 1.831 65.268 63.200 0.394 0.000 1.122 31 S HN 1.759 nan 8.310 nan 0.000 0.462 32 V N -0.820 119.260 119.914 0.275 0.000 2.789 32 V HA 0.717 4.837 4.120 -0.000 0.000 0.311 32 V C -0.061 176.075 176.094 0.070 0.000 1.073 32 V CA -1.154 61.280 62.300 0.223 0.000 0.921 32 V CB 1.653 33.568 31.823 0.153 0.000 1.009 32 V HN 1.209 nan 8.190 nan 0.000 0.426 33 R N 2.080 122.492 120.500 -0.147 0.000 2.590 33 R HA 0.366 4.706 4.340 -0.000 0.000 0.274 33 R C -1.693 174.624 176.300 0.028 0.000 1.061 33 R CA -0.092 55.770 56.100 -0.396 0.000 1.081 33 R CB 0.491 30.533 30.300 -0.430 0.000 0.984 33 R HN 0.937 nan 8.270 nan 0.000 0.448 34 Y N 3.431 123.683 120.300 -0.081 0.000 2.390 34 Y HA 0.087 4.637 4.550 -0.000 0.000 0.324 34 Y C -0.125 175.866 175.900 0.152 0.000 1.151 34 Y CA -0.285 57.854 58.100 0.064 0.000 1.053 34 Y CB 1.085 39.636 38.460 0.153 0.000 1.277 34 Y HN 1.008 nan 8.280 nan 0.000 0.432 35 Q N 1.488 121.009 119.800 -0.465 0.000 2.049 35 Q HA -0.348 3.992 4.340 -0.000 0.000 0.409 35 Q C 0.611 176.581 176.000 -0.050 0.000 0.726 35 Q CA 2.220 57.844 55.803 -0.299 0.000 0.896 35 Q CB -0.867 27.695 28.738 -0.294 0.000 3.134 35 Q HN 0.918 nan 8.270 nan 0.000 0.836 36 D N 0.111 120.559 120.400 0.080 0.000 2.354 36 D HA 0.106 4.746 4.640 -0.000 0.000 0.209 36 D C 1.020 177.344 176.300 0.040 0.000 1.015 36 D CA 1.322 55.363 54.000 0.069 0.000 0.867 36 D CB 0.171 41.023 40.800 0.088 0.000 0.933 36 D HN 0.379 nan 8.370 nan 0.000 0.520 37 G N 0.569 109.392 108.800 0.038 0.000 3.306 37 G HA2 0.612 4.572 3.960 -0.000 0.000 0.202 37 G HA3 0.612 4.572 3.960 -0.000 0.000 0.202 37 G C 0.082 174.900 174.900 -0.136 0.000 1.673 37 G CA 0.035 45.009 45.100 -0.210 0.000 0.776 37 G HN 0.321 nan 8.290 nan 0.000 0.740 38 M N -1.149 118.328 119.600 -0.205 0.000 2.790 38 M HA 0.611 5.091 4.480 -0.000 0.000 0.272 38 M C -2.297 174.026 176.300 0.039 0.000 1.168 38 M CA -0.715 54.576 55.300 -0.014 0.000 0.829 38 M CB 1.857 34.469 32.600 0.020 0.000 1.675 38 M HN 0.216 nan 8.290 nan 0.000 0.505 39 L N 2.606 123.895 121.223 0.110 0.000 2.287 39 L HA 0.738 5.078 4.340 -0.000 0.000 0.287 39 L C -0.919 175.990 176.870 0.065 0.000 1.022 39 L CA -0.544 54.336 54.840 0.068 0.000 0.814 39 L CB 1.778 43.826 42.059 -0.018 0.000 1.217 39 L HN 0.668 nan 8.230 nan 0.000 0.420 40 I N 1.531 122.119 120.570 0.030 0.000 2.828 40 I HA 0.402 4.572 4.170 -0.000 0.000 0.302 40 I C 0.216 176.340 176.117 0.012 0.000 1.101 40 I CA -0.418 60.889 61.300 0.013 0.000 1.031 40 I CB 2.688 40.657 38.000 -0.052 0.000 1.231 40 I HN 0.661 nan 8.210 nan 0.000 0.427 41 T N 3.893 118.464 114.554 0.028 0.000 2.926 41 T HA 0.325 4.675 4.350 -0.000 0.000 0.307 41 T C -2.482 172.232 174.700 0.023 0.000 1.059 41 T CA -1.006 61.123 62.100 0.048 0.000 1.122 41 T CB 0.567 69.483 68.868 0.080 0.000 0.972 41 T HN 0.338 nan 8.240 nan 0.000 0.545 42 P HA 0.205 nan 4.420 nan 0.000 0.279 42 P C -0.109 177.193 177.300 0.003 0.000 1.252 42 P CA -0.428 62.664 63.100 -0.013 0.000 0.811 42 P CB 0.778 32.462 31.700 -0.027 0.000 1.035 43 T N 0.130 114.677 114.554 -0.012 0.000 2.869 43 T HA 0.428 4.778 4.350 -0.000 0.000 0.295 43 T C 0.931 175.629 174.700 -0.003 0.000 0.987 43 T CA 1.014 63.122 62.100 0.014 0.000 1.109 43 T CB -1.097 67.787 68.868 0.027 0.000 0.932 43 T HN 0.770 nan 8.240 nan 0.000 0.518 44 G N 4.252 113.059 108.800 0.012 0.000 2.324 44 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.292 44 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.292 44 G C -0.122 174.767 174.900 -0.017 0.000 1.079 44 G CA 0.241 45.340 45.100 -0.002 0.000 1.026 44 G HN 0.859 nan 8.290 nan 0.000 0.506 45 I N 1.058 121.629 120.570 0.002 0.000 2.563 45 I HA 0.262 4.432 4.170 -0.000 0.000 0.285 45 I C -2.100 174.038 176.117 0.035 0.000 1.123 45 I CA -2.055 59.248 61.300 0.004 0.000 1.059 45 I CB 2.677 40.678 38.000 0.003 0.000 1.229 45 I HN 0.014 nan 8.210 nan 0.000 0.442 46 P HA 0.023 nan 4.420 nan 0.000 0.268 46 P C 0.494 177.752 177.300 -0.071 0.000 1.205 46 P CA -0.043 63.023 63.100 -0.056 0.000 0.771 46 P CB 0.391 31.980 31.700 -0.184 0.000 0.858 47 Y N 1.492 121.809 120.300 0.028 0.000 2.215 47 Y HA -0.300 4.250 4.550 -0.000 0.000 0.282 47 Y C 1.743 177.659 175.900 0.027 0.000 1.207 47 Y CA 1.785 59.904 58.100 0.030 0.000 1.196 47 Y CB -1.809 36.664 38.460 0.022 0.000 0.969 47 Y HN 0.307 nan 8.280 nan 0.000 0.528 48 E N 0.734 120.702 120.200 -0.386 0.000 2.077 48 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 48 E C 1.921 178.472 176.600 -0.081 0.000 0.989 48 E CA 1.550 57.816 56.400 -0.223 0.000 0.800 48 E CB -0.100 29.407 29.700 -0.322 0.000 0.746 48 E HN 0.373 nan 8.360 nan 0.000 0.452 49 K N 0.353 120.720 120.400 -0.056 0.000 2.365 49 K HA 0.076 4.396 4.320 -0.000 0.000 0.197 49 K C 0.676 177.325 176.600 0.081 0.000 1.042 49 K CA 0.141 56.443 56.287 0.025 0.000 0.987 49 K CB -0.178 32.353 32.500 0.052 0.000 0.779 49 K HN 0.192 nan 8.250 nan 0.000 0.484 50 L N 1.595 122.870 121.223 0.086 0.000 2.529 50 L HA -0.038 4.302 4.340 -0.000 0.000 0.287 50 L C 0.825 177.618 176.870 -0.130 0.000 1.241 50 L CA 0.674 55.561 54.840 0.078 0.000 0.857 50 L CB 0.187 42.310 42.059 0.107 0.000 1.113 50 L HN 0.124 nan 8.230 nan 0.000 0.504 51 T N -0.318 114.044 114.554 -0.319 0.000 2.802 51 T HA 0.193 4.543 4.350 -0.000 0.000 0.311 51 T C 0.445 175.013 174.700 -0.221 0.000 1.405 51 T CA -0.637 61.276 62.100 -0.313 0.000 1.016 51 T CB 1.380 69.979 68.868 -0.448 0.000 1.352 51 T HN 0.630 nan 8.240 nan 0.000 0.498 52 E N 0.912 121.035 120.200 -0.128 0.000 2.187 52 E HA -0.075 4.275 4.350 -0.000 0.000 0.199 52 E C 1.875 178.443 176.600 -0.053 0.000 1.004 52 E CA 1.950 58.307 56.400 -0.071 0.000 0.813 52 E CB -0.096 29.570 29.700 -0.057 0.000 0.736 52 E HN 0.519 nan 8.360 nan 0.000 0.468 53 S N -0.839 114.812 115.700 -0.081 0.000 2.522 53 S HA -0.027 4.443 4.470 -0.000 0.000 0.227 53 S C 1.106 175.805 174.600 0.165 0.000 0.986 53 S CA 0.355 58.564 58.200 0.015 0.000 0.929 53 S CB -0.194 63.018 63.200 0.019 0.000 0.769 53 S HN 0.468 nan 8.310 nan 0.000 0.529 54 H N -0.512 118.554 119.070 -0.006 0.000 2.547 54 H HA 0.230 4.786 4.556 -0.000 0.000 0.272 54 H C -0.206 175.118 175.328 -0.008 0.000 0.971 54 H CA -0.456 55.588 56.048 -0.006 0.000 1.245 54 H CB 0.252 30.012 29.762 -0.002 0.000 1.440 54 H HN 0.242 nan 8.280 nan 0.000 0.540 55 I N 2.602 123.239 120.570 0.111 0.000 2.587 55 I HA -0.098 4.072 4.170 -0.000 0.000 0.284 55 I C 0.062 176.206 176.117 0.046 0.000 1.134 55 I CA 0.348 61.682 61.300 0.056 0.000 1.410 55 I CB 0.392 38.406 38.000 0.022 0.000 1.392 55 I HN -0.108 nan 8.210 nan 0.000 0.545 56 V N 7.554 127.487 119.914 0.031 0.000 2.617 56 V HA 0.319 4.439 4.120 -0.000 0.000 0.298 56 V C -0.247 175.895 176.094 0.080 0.000 1.048 56 V CA -0.786 61.534 62.300 0.033 0.000 0.964 56 V CB 1.374 33.167 31.823 -0.050 0.000 1.004 56 V HN 0.484 nan 8.190 nan 0.000 0.466 57 F N 4.887 124.822 119.950 -0.024 0.000 2.436 57 F HA 0.765 5.292 4.527 -0.000 0.000 0.340 57 F C -0.645 175.152 175.800 -0.005 0.000 1.113 57 F CA -0.626 57.374 58.000 0.001 0.000 1.022 57 F CB 1.114 40.134 39.000 0.033 0.000 1.128 57 F HN 0.288 nan 8.300 nan 0.000 0.466 58 I N 6.215 126.327 120.570 -0.762 0.000 2.433 58 I HA 0.239 4.409 4.170 -0.000 0.000 0.292 58 I C -0.251 175.227 176.117 -1.066 0.000 1.001 58 I CA -0.497 60.404 61.300 -0.665 0.000 1.119 58 I CB 1.367 39.074 38.000 -0.488 0.000 1.289 58 I HN 0.649 nan 8.210 nan 0.000 0.438 59 D N 4.192 124.187 120.400 -0.675 0.000 2.469 59 D HA 0.174 4.814 4.640 -0.000 0.000 0.278 59 D C 1.413 177.601 176.300 -0.186 0.000 1.231 59 D CA -0.201 53.562 54.000 -0.395 0.000 1.075 59 D CB 0.028 40.859 40.800 0.051 0.000 1.121 59 D HN 0.531 nan 8.370 nan 0.000 0.571 60 G N -1.034 107.739 108.800 -0.044 0.000 2.471 60 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.219 60 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.219 60 G C 0.894 175.806 174.900 0.020 0.000 1.125 60 G CA 0.262 45.362 45.100 0.001 0.000 0.775 60 G HN 0.533 nan 8.290 nan 0.000 0.548 61 N N 0.520 119.222 118.700 0.003 0.000 2.322 61 N HA 0.142 4.882 4.740 -0.000 0.000 0.194 61 N C 1.546 177.068 175.510 0.019 0.000 1.126 61 N CA 0.714 53.776 53.050 0.020 0.000 0.845 61 N CB 0.414 38.905 38.487 0.008 0.000 0.976 61 N HN 0.379 nan 8.380 nan 0.000 0.475 62 G N 0.606 109.391 108.800 -0.025 0.000 2.159 62 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.256 62 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.256 62 G C -0.175 174.545 174.900 -0.301 0.000 0.977 62 G CA -0.000 45.027 45.100 -0.121 0.000 0.652 62 G HN 0.244 nan 8.290 nan 0.000 0.531 63 K N 1.224 121.498 120.400 -0.210 0.000 2.297 63 K HA 0.574 4.894 4.320 -0.000 0.000 0.286 63 K C 0.409 176.866 176.600 -0.238 0.000 1.053 63 K CA -0.455 55.691 56.287 -0.236 0.000 0.940 63 K CB 0.534 32.950 32.500 -0.141 0.000 1.019 63 K HN 0.776 nan 8.250 nan 0.000 0.475 64 H N -0.578 118.356 119.070 -0.227 0.000 2.502 64 H HA 0.324 4.880 4.556 -0.000 0.000 0.338 64 H C -0.515 174.783 175.328 -0.050 0.000 1.155 64 H CA -1.148 54.791 56.048 -0.182 0.000 1.237 64 H CB 0.626 30.223 29.762 -0.275 0.000 1.534 64 H HN 0.573 nan 8.280 nan 0.000 0.523 65 E N 1.613 121.932 120.200 0.199 0.000 2.442 65 E HA -0.028 4.322 4.350 -0.000 0.000 0.262 65 E C -0.591 176.112 176.600 0.172 0.000 1.004 65 E CA -0.392 56.099 56.400 0.152 0.000 0.928 65 E CB 0.657 30.451 29.700 0.158 0.000 0.937 65 E HN 0.644 nan 8.360 nan 0.000 0.446 66 E N 0.888 121.131 120.200 0.071 0.000 2.413 66 E HA 0.055 4.405 4.350 -0.000 0.000 0.263 66 E C 0.832 177.481 176.600 0.082 0.000 1.015 66 E CA 1.114 57.554 56.400 0.066 0.000 0.916 66 E CB 0.732 30.444 29.700 0.019 0.000 0.947 66 E HN 0.891 nan 8.360 nan 0.000 0.440 67 G N 3.063 111.914 108.800 0.085 0.000 2.179 67 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 67 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 67 G C 0.070 174.983 174.900 0.022 0.000 0.977 67 G CA 0.488 45.616 45.100 0.046 0.000 0.641 67 G HN 0.429 nan 8.290 nan 0.000 0.533 68 K N -0.230 120.190 120.400 0.033 0.000 2.397 68 K HA 0.681 5.001 4.320 -0.000 0.000 0.253 68 K C -0.376 176.073 176.600 -0.253 0.000 0.932 68 K CA -0.781 55.469 56.287 -0.062 0.000 0.795 68 K CB 2.015 34.502 32.500 -0.022 0.000 1.159 68 K HN 0.091 nan 8.250 nan 0.000 0.424 69 L N 5.270 126.332 121.223 -0.269 0.000 2.280 69 L HA 0.423 4.763 4.340 -0.000 0.000 0.287 69 L C -1.944 174.738 176.870 -0.313 0.000 1.023 69 L CA -1.996 52.607 54.840 -0.396 0.000 0.819 69 L CB 1.189 43.128 42.059 -0.199 0.000 1.212 69 L HN 0.410 nan 8.230 nan 0.000 0.420 70 P HA 0.021 nan 4.420 nan 0.000 0.277 70 P C -0.124 177.140 177.300 -0.060 0.000 1.276 70 P CA -0.432 62.531 63.100 -0.228 0.000 0.788 70 P CB 0.782 32.271 31.700 -0.352 0.000 1.114 71 S N -0.270 115.439 115.700 0.016 0.000 2.558 71 S HA -0.020 4.450 4.470 -0.000 0.000 0.291 71 S C 1.610 176.320 174.600 0.184 0.000 1.306 71 S CA 0.261 58.510 58.200 0.082 0.000 1.056 71 S CB -0.465 62.766 63.200 0.051 0.000 0.836 71 S HN 0.507 nan 8.310 nan 0.000 0.504 72 S N 2.862 118.659 115.700 0.162 0.000 2.507 72 S HA -0.008 4.462 4.470 -0.000 0.000 0.235 72 S C 0.713 175.359 174.600 0.076 0.000 0.988 72 S CA 0.799 59.109 58.200 0.184 0.000 0.944 72 S CB -0.345 62.996 63.200 0.236 0.000 0.762 72 S HN 0.856 nan 8.310 nan 0.000 0.526 73 E N 0.844 121.047 120.200 0.005 0.000 2.496 73 E HA 0.102 4.452 4.350 -0.000 0.000 0.202 73 E C 1.003 177.324 176.600 -0.464 0.000 1.021 73 E CA -0.314 55.875 56.400 -0.350 0.000 1.015 73 E CB -0.085 29.461 29.700 -0.256 0.000 1.102 73 E HN 0.851 nan 8.360 nan 0.000 0.452 74 W N 1.127 122.278 121.300 -0.249 0.000 2.425 74 W HA -0.088 4.572 4.660 -0.000 0.000 0.277 74 W C 1.135 177.594 176.519 -0.100 0.000 1.231 74 W CA 0.220 57.443 57.345 -0.202 0.000 1.248 74 W CB -0.553 28.815 29.460 -0.153 0.000 1.117 74 W HN 0.003 nan 8.180 nan 0.000 0.568 75 R N 1.033 120.747 120.500 -1.310 0.000 2.105 75 R HA -0.200 4.140 4.340 -0.000 0.000 0.239 75 R C 2.132 178.231 176.300 -0.334 0.000 1.135 75 R CA 2.373 57.806 56.100 -1.111 0.000 0.967 75 R CB -1.176 28.471 30.300 -1.089 0.000 0.861 75 R HN 0.376 nan 8.270 nan 0.000 0.442 76 F N -1.018 118.813 119.950 -0.199 0.000 2.811 76 F HA 0.136 4.663 4.527 -0.000 0.000 0.301 76 F C 1.541 177.273 175.800 -0.112 0.000 1.151 76 F CA 0.071 57.980 58.000 -0.152 0.000 1.412 76 F CB -0.824 38.052 39.000 -0.206 0.000 1.113 76 F HN -0.023 nan 8.300 nan 0.000 0.579 77 H N -0.485 118.707 119.070 0.202 0.000 2.415 77 H HA 0.047 4.603 4.556 -0.000 0.000 0.297 77 H C 2.018 177.379 175.328 0.055 0.000 1.048 77 H CA 1.499 57.605 56.048 0.096 0.000 1.365 77 H CB 0.039 29.919 29.762 0.196 0.000 1.421 77 H HN 0.337 nan 8.280 nan 0.000 0.533 78 M N 0.484 120.281 119.600 0.329 0.000 2.159 78 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 78 M C 2.606 179.012 176.300 0.177 0.000 1.063 78 M CA 1.256 56.750 55.300 0.324 0.000 1.110 78 M CB 0.028 32.815 32.600 0.311 0.000 1.374 78 M HN 0.246 nan 8.290 nan 0.000 0.411 79 A N -0.048 122.827 122.820 0.091 0.000 1.972 79 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 79 A C 2.224 179.801 177.584 -0.011 0.000 1.169 79 A CA 1.800 53.857 52.037 0.034 0.000 0.635 79 A CB -0.907 18.101 19.000 0.012 0.000 0.810 79 A HN 0.566 nan 8.150 nan 0.000 0.446 80 A N -1.055 121.712 122.820 -0.087 0.000 1.855 80 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 80 A C 2.067 179.563 177.584 -0.146 0.000 1.191 80 A CA 1.557 53.470 52.037 -0.207 0.000 0.613 80 A CB -0.834 17.921 19.000 -0.409 0.000 0.829 80 A HN 0.535 nan 8.150 nan 0.000 0.442 81 Y N 0.360 120.705 120.300 0.076 0.000 2.224 81 Y HA -0.196 4.354 4.550 -0.000 0.000 0.289 81 Y C 2.703 178.636 175.900 0.057 0.000 1.146 81 Y CA 1.546 59.691 58.100 0.075 0.000 1.182 81 Y CB -0.712 37.808 38.460 0.099 0.000 0.983 81 Y HN 0.439 nan 8.280 nan 0.000 0.524 82 Q N -1.290 118.626 119.800 0.193 0.000 2.167 82 Q HA -0.144 4.195 4.340 -0.000 0.000 0.202 82 Q C 2.529 178.573 176.000 0.074 0.000 0.970 82 Q CA 1.511 57.385 55.803 0.119 0.000 0.855 82 Q CB -0.253 28.541 28.738 0.093 0.000 0.911 82 Q HN 0.327 nan 8.270 nan 0.000 0.438 83 S N 0.083 115.812 115.700 0.048 0.000 2.395 83 S HA 0.016 4.486 4.470 -0.000 0.000 0.225 83 S C 0.538 175.155 174.600 0.028 0.000 1.027 83 S CA 0.407 58.620 58.200 0.021 0.000 0.965 83 S CB 0.247 63.441 63.200 -0.010 0.000 0.812 83 S HN 0.167 nan 8.310 nan 0.000 0.482 84 R N 1.430 121.955 120.500 0.040 0.000 2.363 84 R HA 0.283 4.623 4.340 -0.000 0.000 0.297 84 R C -2.348 174.011 176.300 0.098 0.000 1.208 84 R CA -1.767 54.364 56.100 0.052 0.000 1.121 84 R CB 1.376 31.695 30.300 0.031 0.000 1.124 84 R HN 0.304 nan 8.270 nan 0.000 0.561 85 P HA -0.155 nan 4.420 nan 0.000 0.234 85 P C 0.106 177.463 177.300 0.095 0.000 1.167 85 P CA 1.103 64.262 63.100 0.097 0.000 0.763 85 P CB 0.343 32.083 31.700 0.067 0.000 0.835 86 D N -0.628 119.826 120.400 0.090 0.000 2.354 86 D HA 0.063 4.703 4.640 -0.000 0.000 0.209 86 D C 0.670 177.036 176.300 0.110 0.000 1.015 86 D CA -0.088 53.962 54.000 0.084 0.000 0.867 86 D CB -0.128 40.711 40.800 0.066 0.000 0.933 86 D HN 0.003 nan 8.370 nan 0.000 0.520 87 A N 0.871 123.778 122.820 0.145 0.000 2.366 87 A HA 0.302 4.622 4.320 -0.000 0.000 0.272 87 A C 0.538 178.305 177.584 0.306 0.000 1.135 87 A CA -0.547 51.603 52.037 0.188 0.000 0.804 87 A CB 0.406 19.491 19.000 0.141 0.000 1.064 87 A HN 0.051 nan 8.150 nan 0.000 0.499 88 N N 0.390 119.252 118.700 0.270 0.000 2.171 88 N HA 0.327 5.067 4.740 -0.000 0.000 0.212 88 N C -0.387 175.328 175.510 0.342 0.000 1.184 88 N CA 0.799 54.002 53.050 0.256 0.000 0.888 88 N CB 1.119 39.690 38.487 0.140 0.000 1.038 88 N HN 0.790 nan 8.380 nan 0.000 0.517 89 A N 0.343 123.393 122.820 0.383 0.000 2.488 89 A HA 0.609 4.929 4.320 -0.000 0.000 0.295 89 A C -1.204 176.509 177.584 0.216 0.000 1.045 89 A CA -0.427 51.805 52.037 0.325 0.000 0.703 89 A CB 1.390 20.515 19.000 0.208 0.000 1.271 89 A HN -0.123 nan 8.150 nan 0.000 0.400 90 V N 2.355 122.392 119.914 0.205 0.000 2.487 90 V HA 0.576 4.696 4.120 -0.000 0.000 0.298 90 V C -0.521 175.651 176.094 0.130 0.000 1.028 90 V CA -0.593 61.726 62.300 0.031 0.000 0.860 90 V CB 1.703 33.404 31.823 -0.203 0.000 0.991 90 V HN 0.721 nan 8.190 nan 0.000 0.427 91 V N 4.331 124.288 119.914 0.072 0.000 2.409 91 V HA 0.491 4.611 4.120 -0.000 0.000 0.291 91 V C -0.819 175.345 176.094 0.116 0.000 1.020 91 V CA -0.534 61.840 62.300 0.123 0.000 0.848 91 V CB 1.704 33.578 31.823 0.084 0.000 0.990 91 V HN 0.992 nan 8.190 nan 0.000 0.430 92 H N 5.033 124.162 119.070 0.099 0.000 2.529 92 H HA 0.754 5.310 4.556 -0.000 0.000 0.348 92 H C -0.468 174.970 175.328 0.183 0.000 1.079 92 H CA -0.594 55.513 56.048 0.098 0.000 1.198 92 H CB 1.535 31.423 29.762 0.210 0.000 1.521 92 H HN 0.804 nan 8.280 nan 0.000 0.514 93 N N 1.390 119.814 118.700 -0.461 0.000 3.204 93 N HA 0.208 4.948 4.740 -0.000 0.000 0.285 93 N C -1.303 174.168 175.510 -0.065 0.000 1.536 93 N CA -0.817 52.084 53.050 -0.248 0.000 0.832 93 N CB 1.159 39.597 38.487 -0.081 0.000 1.645 93 N HN 0.721 nan 8.380 nan 0.000 0.586 94 H N -1.026 117.932 119.070 -0.188 0.000 2.587 94 H HA 0.527 5.083 4.556 -0.000 0.000 0.245 94 H C -0.328 174.965 175.328 -0.058 0.000 1.238 94 H CA -0.823 55.188 56.048 -0.062 0.000 0.963 94 H CB 0.625 30.388 29.762 0.002 0.000 1.904 94 H HN 0.734 nan 8.280 nan 0.000 0.584 95 A N 1.060 123.901 122.820 0.034 0.000 2.561 95 A HA 0.023 4.343 4.320 -0.000 0.000 0.234 95 A C 1.695 179.253 177.584 -0.044 0.000 1.055 95 A CA -0.037 51.993 52.037 -0.011 0.000 0.756 95 A CB 0.322 19.313 19.000 -0.015 0.000 0.986 95 A HN 0.326 nan 8.150 nan 0.000 0.505 96 V N 2.398 122.240 119.914 -0.120 0.000 2.231 96 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 96 V C 2.056 177.985 176.094 -0.276 0.000 1.054 96 V CA 2.784 64.939 62.300 -0.241 0.000 1.015 96 V CB -1.777 29.798 31.823 -0.413 0.000 0.638 96 V HN 1.024 nan 8.190 nan 0.000 0.444 97 H N -1.328 117.729 119.070 -0.021 0.000 2.423 97 H HA -0.093 4.463 4.556 -0.000 0.000 0.297 97 H C 2.332 177.646 175.328 -0.023 0.000 1.075 97 H CA 1.672 57.705 56.048 -0.025 0.000 1.342 97 H CB -0.541 29.199 29.762 -0.037 0.000 1.395 97 H HN 0.373 nan 8.280 nan 0.000 0.530 98 C N 0.073 119.403 119.300 0.051 0.000 2.462 98 C HA -0.138 4.322 4.460 -0.000 0.000 0.278 98 C C 2.808 177.797 174.990 -0.003 0.000 1.253 98 C CA 1.638 60.661 59.018 0.009 0.000 1.713 98 C CB -0.702 27.023 27.740 -0.025 0.000 2.049 98 C HN 0.633 nan 8.230 nan 0.000 0.477 99 T N 1.187 115.734 114.554 -0.011 0.000 2.720 99 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 99 T C 2.036 176.729 174.700 -0.012 0.000 1.037 99 T CA 1.700 63.796 62.100 -0.007 0.000 1.144 99 T CB -0.433 68.439 68.868 0.007 0.000 0.864 99 T HN 0.646 nan 8.240 nan 0.000 0.444 100 A N 0.925 123.737 122.820 -0.013 0.000 1.902 100 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 100 A C 2.588 180.167 177.584 -0.009 0.000 1.181 100 A CA 1.328 53.358 52.037 -0.012 0.000 0.623 100 A CB -0.988 18.010 19.000 -0.003 0.000 0.818 100 A HN 0.362 nan 8.150 nan 0.000 0.443 101 V N 0.998 120.924 119.914 0.021 0.000 2.407 101 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 101 V C 2.912 179.002 176.094 -0.006 0.000 1.055 101 V CA 2.289 64.615 62.300 0.043 0.000 1.049 101 V CB -0.794 31.101 31.823 0.121 0.000 0.662 101 V HN 0.822 nan 8.190 nan 0.000 0.455 102 S N -0.581 115.098 115.700 -0.035 0.000 2.481 102 S HA 0.001 4.471 4.470 -0.000 0.000 0.231 102 S C 1.835 176.328 174.600 -0.179 0.000 0.996 102 S CA 0.944 59.096 58.200 -0.079 0.000 0.942 102 S CB -0.497 62.670 63.200 -0.053 0.000 0.768 102 S HN 0.565 nan 8.310 nan 0.000 0.520 103 I N 0.927 121.396 120.570 -0.168 0.000 2.500 103 I HA 0.006 4.176 4.170 -0.000 0.000 0.252 103 I C 1.838 177.811 176.117 -0.239 0.000 1.142 103 I CA 0.911 62.044 61.300 -0.279 0.000 1.451 103 I CB -0.169 37.774 38.000 -0.095 0.000 1.093 103 I HN 0.306 nan 8.210 nan 0.000 0.430 104 L N 0.223 121.372 121.223 -0.124 0.000 2.554 104 L HA 0.016 4.356 4.340 -0.000 0.000 0.226 104 L C 0.517 177.341 176.870 -0.077 0.000 1.137 104 L CA 0.094 54.886 54.840 -0.079 0.000 0.863 104 L CB -0.641 41.395 42.059 -0.039 0.000 0.985 104 L HN 0.358 nan 8.230 nan 0.000 0.451 105 N N 1.704 120.337 118.700 -0.112 0.000 2.714 105 N HA -0.210 4.530 4.740 -0.000 0.000 0.253 105 N C -0.397 175.091 175.510 -0.036 0.000 1.024 105 N CA 0.613 53.611 53.050 -0.088 0.000 0.726 105 N CB -0.422 38.011 38.487 -0.090 0.000 0.908 105 N HN 0.349 nan 8.380 nan 0.000 0.542 106 R N -0.128 120.369 120.500 -0.005 0.000 2.740 106 R HA 0.546 4.886 4.340 -0.000 0.000 0.282 106 R C -0.196 176.107 176.300 0.007 0.000 0.969 106 R CA -0.788 55.332 56.100 0.034 0.000 0.918 106 R CB 1.534 31.913 30.300 0.132 0.000 1.175 106 R HN 0.135 nan 8.270 nan 0.000 0.464 107 S N 1.570 117.253 115.700 -0.030 0.000 2.617 107 S HA 0.394 4.864 4.470 -0.000 0.000 0.269 107 S C 0.431 174.915 174.600 -0.193 0.000 1.292 107 S CA -0.596 57.550 58.200 -0.089 0.000 1.010 107 S CB 0.704 63.853 63.200 -0.086 0.000 0.944 107 S HN 0.360 nan 8.310 nan 0.000 0.536 108 I N 3.904 124.312 120.570 -0.270 0.000 2.304 108 I HA 0.297 4.466 4.170 -0.000 0.000 0.291 108 I C -1.972 173.902 176.117 -0.404 0.000 1.018 108 I CA -2.119 58.861 61.300 -0.533 0.000 1.260 108 I CB 1.220 38.987 38.000 -0.388 0.000 1.390 108 I HN 0.362 nan 8.210 nan 0.000 0.475 109 P HA 0.142 nan 4.420 nan 0.000 0.282 109 P C -0.373 176.824 177.300 -0.171 0.000 1.287 109 P CA -0.645 62.314 63.100 -0.235 0.000 0.792 109 P CB 0.819 32.419 31.700 -0.167 0.000 1.163 110 A N 1.252 124.019 122.820 -0.088 0.000 3.110 110 A HA 0.047 4.367 4.320 -0.000 0.000 0.265 110 A C 1.503 179.081 177.584 -0.010 0.000 1.962 110 A CA -0.126 51.887 52.037 -0.040 0.000 1.493 110 A CB -2.000 16.984 19.000 -0.025 0.000 0.941 110 A HN 0.548 nan 8.150 nan 0.000 0.610 111 I N -2.747 117.818 120.570 -0.009 0.000 3.059 111 I HA 0.192 4.362 4.170 -0.000 0.000 0.270 111 I C 0.742 176.925 176.117 0.109 0.000 1.238 111 I CA 0.532 61.860 61.300 0.046 0.000 1.478 111 I CB -0.197 37.842 38.000 0.064 0.000 1.097 111 I HN 0.553 nan 8.210 nan 0.000 0.455 112 H N -0.221 118.841 119.070 -0.015 0.000 2.996 112 H HA 0.240 4.796 4.556 -0.000 0.000 0.368 112 H C 0.366 175.699 175.328 0.008 0.000 1.185 112 H CA -0.851 55.195 56.048 -0.003 0.000 1.160 112 H CB 1.157 30.876 29.762 -0.071 0.000 1.820 112 H HN 0.125 nan 8.280 nan 0.000 0.547 113 Y N 2.389 122.620 120.300 -0.114 0.000 2.384 113 Y HA -0.119 4.431 4.550 -0.000 0.000 0.289 113 Y C 1.208 177.216 175.900 0.180 0.000 1.152 113 Y CA 0.860 58.951 58.100 -0.016 0.000 1.258 113 Y CB -0.373 38.021 38.460 -0.110 0.000 0.979 113 Y HN 0.481 nan 8.280 nan 0.000 0.549 114 M N 0.633 120.260 119.600 0.045 0.000 2.557 114 M HA -0.063 4.417 4.480 -0.000 0.000 0.259 114 M C 2.091 178.496 176.300 0.175 0.000 1.086 114 M CA 0.683 56.071 55.300 0.146 0.000 1.096 114 M CB -0.979 31.620 32.600 -0.003 0.000 1.424 114 M HN 0.600 nan 8.290 nan 0.000 0.488 115 I N 0.537 121.164 120.570 0.095 0.000 2.657 115 I HA -0.244 3.926 4.170 -0.000 0.000 0.261 115 I C 2.057 178.219 176.117 0.075 0.000 1.212 115 I CA 0.774 62.095 61.300 0.036 0.000 1.453 115 I CB 0.015 38.011 38.000 -0.007 0.000 1.092 115 I HN 0.201 nan 8.210 nan 0.000 0.452 116 A N 0.374 123.263 122.820 0.116 0.000 2.121 116 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 116 A C 2.429 180.179 177.584 0.275 0.000 1.154 116 A CA 1.248 53.341 52.037 0.093 0.000 0.679 116 A CB -0.657 18.250 19.000 -0.155 0.000 0.795 116 A HN 0.526 nan 8.150 nan 0.000 0.458 117 A N -0.115 122.943 122.820 0.396 0.000 1.972 117 A HA 0.166 4.485 4.320 -0.000 0.000 0.219 117 A C 2.219 179.940 177.584 0.228 0.000 1.169 117 A CA 1.691 53.969 52.037 0.401 0.000 0.635 117 A CB -0.645 18.622 19.000 0.445 0.000 0.810 117 A HN 1.057 nan 8.150 nan 0.000 0.446 118 A N -2.041 120.854 122.820 0.126 0.000 2.238 118 A HA 0.419 4.739 4.320 -0.000 0.000 0.208 118 A C 1.686 179.306 177.584 0.060 0.000 1.177 118 A CA 1.196 53.270 52.037 0.062 0.000 0.804 118 A CB -0.772 18.228 19.000 0.001 0.000 0.823 118 A HN 1.833 nan 8.150 nan 0.000 0.482 119 G N -3.243 105.611 108.800 0.090 0.000 2.179 119 G HA2 0.228 4.188 3.960 -0.000 0.000 0.220 119 G HA3 0.228 4.188 3.960 -0.000 0.000 0.220 119 G C 0.693 175.616 174.900 0.038 0.000 0.990 119 G CA 0.254 45.395 45.100 0.069 0.000 0.646 119 G HN 1.806 nan 8.290 nan 0.000 0.517 120 G N -0.238 108.577 108.800 0.025 0.000 2.510 120 G HA2 0.553 4.513 3.960 -0.000 0.000 0.277 120 G HA3 0.553 4.513 3.960 -0.000 0.000 0.277 120 G C 0.008 174.901 174.900 -0.013 0.000 1.223 120 G CA 0.557 45.657 45.100 0.000 0.000 0.887 120 G HN 0.988 nan 8.290 nan 0.000 0.485 121 N N -0.302 118.383 118.700 -0.024 0.000 2.279 121 N HA 0.293 5.033 4.740 -0.000 0.000 0.226 121 N C 0.094 175.575 175.510 -0.048 0.000 1.126 121 N CA 0.522 53.552 53.050 -0.033 0.000 0.846 121 N CB 0.364 38.831 38.487 -0.033 0.000 1.050 121 N HN 1.011 nan 8.380 nan 0.000 0.502 122 S N -0.868 114.801 115.700 -0.052 0.000 2.595 122 S HA 0.515 4.985 4.470 -0.000 0.000 0.270 122 S C -1.578 172.975 174.600 -0.078 0.000 1.145 122 S CA -1.038 57.115 58.200 -0.079 0.000 0.825 122 S CB 1.024 64.178 63.200 -0.076 0.000 1.107 122 S HN -0.038 nan 8.310 nan 0.000 0.461 123 I N 2.753 123.260 120.570 -0.105 0.000 2.382 123 I HA 0.490 4.660 4.170 -0.000 0.000 0.285 123 I C -2.246 173.812 176.117 -0.098 0.000 1.007 123 I CA -2.166 59.074 61.300 -0.099 0.000 1.142 123 I CB 1.252 39.182 38.000 -0.118 0.000 1.289 123 I HN 0.559 nan 8.210 nan 0.000 0.453 124 P HA 0.121 nan 4.420 nan 0.000 0.275 124 P C -0.611 176.640 177.300 -0.082 0.000 1.266 124 P CA -0.335 62.719 63.100 -0.077 0.000 0.793 124 P CB 1.756 33.416 31.700 -0.066 0.000 1.074 125 C N 0.974 120.229 119.300 -0.075 0.000 2.383 125 C HA 0.708 5.168 4.460 -0.000 0.000 0.330 125 C C 0.244 175.184 174.990 -0.084 0.000 1.168 125 C CA -0.289 58.682 59.018 -0.078 0.000 1.374 125 C CB -0.611 27.090 27.740 -0.065 0.000 2.014 125 C HN 0.680 nan 8.230 nan 0.000 0.439 126 A N 7.542 130.302 122.820 -0.099 0.000 2.388 126 A HA 0.662 4.982 4.320 -0.000 0.000 0.257 126 A C -2.476 175.018 177.584 -0.150 0.000 1.095 126 A CA -0.810 51.159 52.037 -0.113 0.000 0.791 126 A CB 0.036 18.973 19.000 -0.104 0.000 1.029 126 A HN 0.746 nan 8.150 nan 0.000 0.489 127 P HA 0.085 nan 4.420 nan 0.000 0.270 127 P C -0.685 176.461 177.300 -0.256 0.000 1.223 127 P CA 0.165 63.060 63.100 -0.342 0.000 0.785 127 P CB 0.228 31.549 31.700 -0.631 0.000 0.923 128 Y N 1.674 121.897 120.300 -0.128 0.000 2.346 128 Y HA 0.443 4.993 4.550 -0.000 0.000 0.330 128 Y C -0.206 175.748 175.900 0.091 0.000 1.178 128 Y CA 0.212 58.332 58.100 0.032 0.000 1.331 128 Y CB 0.244 38.778 38.460 0.123 0.000 1.253 128 Y HN 0.493 nan 8.280 nan 0.000 0.529 129 A N 3.298 125.634 122.820 -0.807 0.000 2.604 129 A HA 0.473 4.793 4.320 -0.000 0.000 0.295 129 A C -0.662 176.474 177.584 -0.748 0.000 1.067 129 A CA -0.792 50.958 52.037 -0.478 0.000 0.683 129 A CB 0.542 19.525 19.000 -0.028 0.000 1.281 129 A HN 0.662 nan 8.150 nan 0.000 0.407 130 T N 2.362 116.704 114.554 -0.353 0.000 2.946 130 T HA 0.371 4.721 4.350 -0.000 0.000 0.312 130 T C 0.411 175.073 174.700 -0.063 0.000 1.066 130 T CA 0.735 62.766 62.100 -0.115 0.000 1.138 130 T CB -0.545 68.289 68.868 -0.057 0.000 1.014 130 T HN 0.992 nan 8.240 nan 0.000 0.544 131 F N 0.220 120.151 119.950 -0.031 0.000 2.545 131 F HA 0.448 4.975 4.527 -0.000 0.000 0.348 131 F C 1.280 177.051 175.800 -0.047 0.000 1.163 131 F CA -0.925 57.102 58.000 0.046 0.000 1.331 131 F CB -0.675 38.380 39.000 0.091 0.000 1.138 131 F HN 0.790 nan 8.300 nan 0.000 0.602 132 G N 1.311 109.975 108.800 -0.227 0.000 2.166 132 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 132 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 132 G C 0.286 174.958 174.900 -0.380 0.000 0.986 132 G CA 0.470 45.320 45.100 -0.417 0.000 0.683 132 G HN 1.014 nan 8.290 nan 0.000 0.527 133 T N -1.108 113.277 114.554 -0.282 0.000 2.918 133 T HA 0.481 4.831 4.350 -0.000 0.000 0.283 133 T C 1.597 176.188 174.700 -0.182 0.000 1.001 133 T CA -0.315 61.656 62.100 -0.215 0.000 1.041 133 T CB 1.489 70.255 68.868 -0.170 0.000 1.028 133 T HN 0.249 nan 8.240 nan 0.000 0.511 134 R N 0.607 121.012 120.500 -0.158 0.000 2.115 134 R HA -0.011 4.329 4.340 -0.000 0.000 0.226 134 R C 2.287 178.506 176.300 -0.135 0.000 1.100 134 R CA 1.046 57.059 56.100 -0.144 0.000 0.980 134 R CB 0.041 30.272 30.300 -0.116 0.000 0.875 134 R HN 0.706 nan 8.270 nan 0.000 0.445 135 E N 0.634 120.753 120.200 -0.136 0.000 2.153 135 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 135 E C 1.880 178.347 176.600 -0.221 0.000 0.988 135 E CA 0.748 57.031 56.400 -0.195 0.000 0.811 135 E CB 0.027 29.637 29.700 -0.150 0.000 0.746 135 E HN 0.329 nan 8.360 nan 0.000 0.466 136 L N 0.480 121.656 121.223 -0.078 0.000 2.083 136 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 136 L C 2.342 179.221 176.870 0.016 0.000 1.083 136 L CA 1.102 55.963 54.840 0.034 0.000 0.752 136 L CB -0.166 41.940 42.059 0.077 0.000 0.899 136 L HN 0.149 nan 8.230 nan 0.000 0.433 137 S N -0.209 115.475 115.700 -0.028 0.000 2.368 137 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 137 S C 1.644 176.206 174.600 -0.064 0.000 1.030 137 S CA 1.479 59.665 58.200 -0.023 0.000 0.999 137 S CB -0.167 62.994 63.200 -0.066 0.000 0.844 137 S HN 0.515 nan 8.310 nan 0.000 0.459 138 E N 0.118 120.238 120.200 -0.132 0.000 2.072 138 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 138 E C 2.016 178.552 176.600 -0.106 0.000 0.985 138 E CA 0.933 57.244 56.400 -0.148 0.000 0.801 138 E CB -0.197 29.364 29.700 -0.231 0.000 0.750 138 E HN 0.501 nan 8.360 nan 0.000 0.452 139 H N 0.155 119.191 119.070 -0.056 0.000 2.319 139 H HA -0.133 4.423 4.556 -0.000 0.000 0.297 139 H C 2.507 177.779 175.328 -0.092 0.000 1.097 139 H CA 1.785 57.794 56.048 -0.065 0.000 1.285 139 H CB -0.667 29.056 29.762 -0.065 0.000 1.368 139 H HN 0.215 nan 8.280 nan 0.000 0.495 140 V N -0.331 119.582 119.914 -0.001 0.000 2.379 140 V HA -0.029 4.090 4.120 -0.000 0.000 0.245 140 V C 2.528 178.567 176.094 -0.091 0.000 1.044 140 V CA 1.723 63.955 62.300 -0.113 0.000 1.036 140 V CB -1.070 30.590 31.823 -0.271 0.000 0.664 140 V HN 0.368 nan 8.190 nan 0.000 0.453 141 A N 0.463 123.245 122.820 -0.063 0.000 1.908 141 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 141 A C 2.153 179.716 177.584 -0.035 0.000 1.181 141 A CA 2.255 54.263 52.037 -0.048 0.000 0.627 141 A CB -0.756 18.224 19.000 -0.034 0.000 0.818 141 A HN 0.527 nan 8.150 nan 0.000 0.445 142 L N -0.627 120.582 121.223 -0.022 0.000 2.093 142 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 142 L C 2.938 179.798 176.870 -0.018 0.000 1.085 142 L CA 1.804 56.639 54.840 -0.010 0.000 0.755 142 L CB -1.337 40.731 42.059 0.014 0.000 0.904 142 L HN 0.416 nan 8.230 nan 0.000 0.435 143 A N -1.136 121.666 122.820 -0.030 0.000 1.930 143 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 143 A C 2.092 179.643 177.584 -0.054 0.000 1.175 143 A CA 1.016 53.026 52.037 -0.046 0.000 0.627 143 A CB -0.548 18.410 19.000 -0.068 0.000 0.815 143 A HN 0.379 nan 8.150 nan 0.000 0.443 144 L N -1.047 120.138 121.223 -0.063 0.000 2.627 144 L HA 0.023 4.363 4.340 -0.000 0.000 0.233 144 L C 2.042 178.892 176.870 -0.033 0.000 1.144 144 L CA 0.253 55.058 54.840 -0.058 0.000 0.892 144 L CB -0.218 41.792 42.059 -0.081 0.000 1.039 144 L HN 0.257 nan 8.230 nan 0.000 0.442 145 K N 1.799 122.185 120.400 -0.024 0.000 2.063 145 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 145 K C 1.451 178.047 176.600 -0.006 0.000 1.048 145 K CA 1.875 58.156 56.287 -0.011 0.000 0.928 145 K CB -0.029 32.465 32.500 -0.009 0.000 0.713 145 K HN 0.607 nan 8.250 nan 0.000 0.442 146 N N -1.544 117.151 118.700 -0.010 0.000 2.170 146 N HA 0.092 4.832 4.740 -0.000 0.000 0.222 146 N C -0.514 174.993 175.510 -0.005 0.000 1.218 146 N CA -0.434 52.613 53.050 -0.004 0.000 0.889 146 N CB 0.687 39.171 38.487 -0.006 0.000 1.083 146 N HN -0.202 nan 8.380 nan 0.000 0.520 147 R N 0.725 121.217 120.500 -0.014 0.000 2.725 147 R HA 0.308 4.648 4.340 -0.000 0.000 0.277 147 R C 0.055 176.344 176.300 -0.018 0.000 0.987 147 R CA -0.616 55.475 56.100 -0.015 0.000 0.901 147 R CB 1.633 31.913 30.300 -0.033 0.000 1.207 147 R HN 0.085 nan 8.270 nan 0.000 0.463 148 K N 0.319 120.717 120.400 -0.005 0.000 2.418 148 K HA 0.223 4.543 4.320 -0.000 0.000 0.195 148 K C 0.460 177.038 176.600 -0.036 0.000 1.035 148 K CA 0.517 56.801 56.287 -0.005 0.000 1.003 148 K CB 0.649 33.168 32.500 0.032 0.000 0.793 148 K HN 0.520 nan 8.250 nan 0.000 0.494 149 A N 0.772 123.560 122.820 -0.052 0.000 2.498 149 A HA 0.586 4.906 4.320 -0.000 0.000 0.298 149 A C -0.887 176.638 177.584 -0.097 0.000 1.075 149 A CA -0.491 51.497 52.037 -0.082 0.000 0.714 149 A CB 2.169 21.120 19.000 -0.081 0.000 1.299 149 A HN -0.039 nan 8.150 nan 0.000 0.407 150 T N 0.627 115.106 114.554 -0.125 0.000 2.889 150 T HA 0.603 4.953 4.350 -0.000 0.000 0.315 150 T C -1.346 173.266 174.700 -0.146 0.000 1.291 150 T CA -0.408 61.614 62.100 -0.131 0.000 1.028 150 T CB 0.712 69.494 68.868 -0.143 0.000 1.235 150 T HN 0.602 nan 8.240 nan 0.000 0.491 151 L N 3.100 124.247 121.223 -0.127 0.000 2.352 151 L HA 0.681 5.020 4.340 -0.000 0.000 0.269 151 L C -0.642 176.146 176.870 -0.136 0.000 1.034 151 L CA -1.065 53.704 54.840 -0.118 0.000 0.806 151 L CB 1.334 43.343 42.059 -0.084 0.000 1.244 151 L HN 0.463 nan 8.230 nan 0.000 0.447 152 L N 1.930 123.073 121.223 -0.133 0.000 2.343 152 L HA 0.380 4.720 4.340 -0.000 0.000 0.278 152 L C -0.102 176.784 176.870 0.027 0.000 0.996 152 L CA -0.506 54.266 54.840 -0.114 0.000 0.831 152 L CB 1.572 43.460 42.059 -0.285 0.000 1.232 152 L HN 0.614 nan 8.230 nan 0.000 0.413 153 Q N 3.379 123.208 119.800 0.049 0.000 2.304 153 Q HA -0.111 4.229 4.340 -0.000 0.000 0.315 153 Q C 0.057 176.207 176.000 0.251 0.000 1.075 153 Q CA 0.426 56.270 55.803 0.068 0.000 0.988 153 Q CB 0.193 28.974 28.738 0.072 0.000 1.146 153 Q HN 0.571 nan 8.270 nan 0.000 0.383 154 H N 1.197 120.330 119.070 0.105 0.000 2.776 154 H HA -0.261 4.295 4.556 -0.000 0.000 0.300 154 H C -0.029 175.396 175.328 0.162 0.000 1.161 154 H CA 1.683 57.770 56.048 0.065 0.000 1.147 154 H CB -1.319 28.394 29.762 -0.081 0.000 1.366 154 H HN 0.913 nan 8.280 nan 0.000 0.397 155 H N -2.167 116.966 119.070 0.105 0.000 2.460 155 H HA 0.440 4.996 4.556 -0.000 0.000 0.140 155 H C 1.371 176.582 175.328 -0.194 0.000 1.101 155 H CA 0.401 56.451 56.048 0.002 0.000 1.101 155 H CB 1.408 31.215 29.762 0.075 0.000 0.893 155 H HN 0.345 nan 8.280 nan 0.000 0.286 156 G N 0.969 109.791 108.800 0.037 0.000 2.539 156 G HA2 0.218 4.178 3.960 -0.000 0.000 0.138 156 G HA3 0.218 4.178 3.960 -0.000 0.000 0.138 156 G C -2.122 172.718 174.900 -0.100 0.000 1.148 156 G CA -0.042 45.010 45.100 -0.081 0.000 1.057 156 G HN 0.264 nan 8.290 nan 0.000 0.511 157 L N 0.625 121.789 121.223 -0.097 0.000 2.388 157 L HA 0.924 5.264 4.340 -0.000 0.000 0.264 157 L C -1.544 175.316 176.870 -0.015 0.000 0.998 157 L CA -0.925 53.864 54.840 -0.085 0.000 0.817 157 L CB 1.600 43.611 42.059 -0.079 0.000 1.338 157 L HN 0.818 nan 8.230 nan 0.000 0.414 158 I N 3.784 124.293 120.570 -0.102 0.000 2.512 158 I HA 0.707 4.877 4.170 -0.000 0.000 0.287 158 I C -1.346 174.686 176.117 -0.143 0.000 1.069 158 I CA -0.202 61.015 61.300 -0.138 0.000 1.056 158 I CB 1.672 39.439 38.000 -0.389 0.000 1.229 158 I HN 0.797 nan 8.210 nan 0.000 0.429 159 A N 6.672 129.433 122.820 -0.097 0.000 2.393 159 A HA 0.857 5.177 4.320 -0.000 0.000 0.306 159 A C -0.959 176.594 177.584 -0.052 0.000 1.050 159 A CA -0.510 51.483 52.037 -0.074 0.000 0.724 159 A CB 1.156 20.124 19.000 -0.053 0.000 1.248 159 A HN 0.880 nan 8.150 nan 0.000 0.424 160 C N 0.488 119.765 119.300 -0.039 0.000 2.802 160 C HA 1.029 5.489 4.460 -0.000 0.000 0.307 160 C C -0.441 174.576 174.990 0.045 0.000 1.222 160 C CA -0.732 58.282 59.018 -0.006 0.000 1.580 160 C CB 1.588 29.292 27.740 -0.060 0.000 2.119 160 C HN 0.945 nan 8.230 nan 0.000 0.479 161 E N -0.194 120.055 120.200 0.082 0.000 2.435 161 E HA 0.312 4.662 4.350 -0.000 0.000 0.272 161 E C 0.723 177.391 176.600 0.113 0.000 1.031 161 E CA -0.382 56.077 56.400 0.099 0.000 0.872 161 E CB 1.839 31.608 29.700 0.116 0.000 1.588 161 E HN 0.806 nan 8.360 nan 0.000 0.460 162 V N -0.969 119.005 119.914 0.100 0.000 2.970 162 V HA 0.012 4.132 4.120 -0.000 0.000 0.260 162 V C 0.372 176.527 176.094 0.102 0.000 1.100 162 V CA 1.596 63.954 62.300 0.097 0.000 1.122 162 V CB -1.130 30.736 31.823 0.072 0.000 0.721 162 V HN 0.571 nan 8.190 nan 0.000 0.483 163 N N -2.239 116.523 118.700 0.103 0.000 2.934 163 N HA 0.375 5.115 4.740 -0.000 0.000 0.253 163 N C -0.052 175.524 175.510 0.110 0.000 1.466 163 N CA -0.592 52.519 53.050 0.101 0.000 0.858 163 N CB 1.005 39.536 38.487 0.075 0.000 1.459 163 N HN -0.069 nan 8.380 nan 0.000 0.532 164 L N -0.354 120.933 121.223 0.106 0.000 2.046 164 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 164 L C 2.301 179.232 176.870 0.102 0.000 1.077 164 L CA 1.957 56.861 54.840 0.108 0.000 0.747 164 L CB -0.451 41.666 42.059 0.097 0.000 0.896 164 L HN 0.825 nan 8.230 nan 0.000 0.432 165 E N 0.250 120.503 120.200 0.089 0.000 2.152 165 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 165 E C 1.955 178.642 176.600 0.146 0.000 0.983 165 E CA 0.863 57.322 56.400 0.097 0.000 0.818 165 E CB -0.152 29.587 29.700 0.065 0.000 0.758 165 E HN 0.413 nan 8.360 nan 0.000 0.467 166 K N 0.677 121.155 120.400 0.130 0.000 2.148 166 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 166 K C 2.224 178.962 176.600 0.229 0.000 1.050 166 K CA 1.042 57.437 56.287 0.179 0.000 0.942 166 K CB -0.072 32.495 32.500 0.110 0.000 0.724 166 K HN 0.216 nan 8.250 nan 0.000 0.446 167 A N 1.424 124.340 122.820 0.161 0.000 1.897 167 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 167 A C 2.057 179.712 177.584 0.118 0.000 1.181 167 A CA 0.865 52.979 52.037 0.129 0.000 0.620 167 A CB -0.495 18.572 19.000 0.111 0.000 0.821 167 A HN 0.213 nan 8.150 nan 0.000 0.443 168 L N -1.903 119.398 121.223 0.130 0.000 2.046 168 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 168 L C 2.450 179.397 176.870 0.128 0.000 1.077 168 L CA 1.908 56.812 54.840 0.105 0.000 0.747 168 L CB -0.334 41.780 42.059 0.092 0.000 0.896 168 L HN 0.761 nan 8.230 nan 0.000 0.432 169 W N 0.448 121.772 121.300 0.040 0.000 2.333 169 W HA -0.287 4.373 4.660 -0.000 0.000 0.316 169 W C 2.390 178.951 176.519 0.070 0.000 1.215 169 W CA 1.763 59.143 57.345 0.058 0.000 1.278 169 W CB -0.562 28.913 29.460 0.026 0.000 1.154 169 W HN 0.040 nan 8.180 nan 0.000 0.486 170 L N 0.548 121.745 121.223 -0.043 0.000 1.990 170 L HA -0.299 4.041 4.340 -0.000 0.000 0.213 170 L C 2.540 179.241 176.870 -0.282 0.000 1.072 170 L CA 2.275 56.970 54.840 -0.241 0.000 0.755 170 L CB -1.279 40.796 42.059 0.026 0.000 0.889 170 L HN 0.189 nan 8.230 nan 0.000 0.432 171 A N -1.014 121.729 122.820 -0.128 0.000 1.908 171 A HA -0.340 3.980 4.320 -0.000 0.000 0.218 171 A C 2.028 179.528 177.584 -0.140 0.000 1.181 171 A CA 2.120 54.094 52.037 -0.104 0.000 0.627 171 A CB -0.945 18.035 19.000 -0.032 0.000 0.818 171 A HN 0.697 nan 8.150 nan 0.000 0.445 172 H N -0.534 118.389 119.070 -0.245 0.000 2.389 172 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 172 H C 1.937 177.053 175.328 -0.352 0.000 1.081 172 H CA 1.953 57.850 56.048 -0.250 0.000 1.345 172 H CB -0.081 29.549 29.762 -0.220 0.000 1.393 172 H HN 0.489 nan 8.280 nan 0.000 0.520 173 E N -0.052 119.731 120.200 -0.695 0.000 2.106 173 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 173 E C 2.218 178.509 176.600 -0.515 0.000 0.984 173 E CA 1.180 57.113 56.400 -0.778 0.000 0.806 173 E CB -0.385 28.616 29.700 -1.165 0.000 0.750 173 E HN 0.367 nan 8.360 nan 0.000 0.458 174 V N 1.210 120.890 119.914 -0.390 0.000 2.515 174 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 174 V C 2.321 178.285 176.094 -0.216 0.000 1.058 174 V CA 1.785 63.931 62.300 -0.257 0.000 1.064 174 V CB -0.482 31.229 31.823 -0.186 0.000 0.675 174 V HN 0.257 nan 8.190 nan 0.000 0.461 175 E N 0.248 120.307 120.200 -0.235 0.000 2.077 175 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 175 E C 2.267 178.745 176.600 -0.204 0.000 0.989 175 E CA 1.202 57.511 56.400 -0.152 0.000 0.800 175 E CB -0.275 29.345 29.700 -0.134 0.000 0.746 175 E HN 0.467 nan 8.360 nan 0.000 0.452 176 V N 1.399 121.103 119.914 -0.350 0.000 2.261 176 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 176 V C 2.647 178.583 176.094 -0.264 0.000 1.047 176 V CA 1.507 63.604 62.300 -0.339 0.000 1.015 176 V CB -0.600 30.971 31.823 -0.419 0.000 0.642 176 V HN 0.221 nan 8.190 nan 0.000 0.446 177 L N 0.112 121.179 121.223 -0.260 0.000 2.079 177 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 177 L C 2.711 179.525 176.870 -0.094 0.000 1.081 177 L CA 1.523 56.251 54.840 -0.187 0.000 0.752 177 L CB -0.793 41.151 42.059 -0.192 0.000 0.896 177 L HN 0.381 nan 8.230 nan 0.000 0.433 178 A N -0.463 122.308 122.820 -0.080 0.000 1.902 178 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 178 A C 2.274 179.873 177.584 0.024 0.000 1.181 178 A CA 1.829 53.880 52.037 0.023 0.000 0.623 178 A CB -0.538 18.487 19.000 0.042 0.000 0.818 178 A HN 0.493 nan 8.150 nan 0.000 0.443 179 Q N -0.404 119.316 119.800 -0.134 0.000 2.119 179 Q HA -0.081 4.259 4.340 -0.000 0.000 0.201 179 Q C 1.915 177.813 176.000 -0.171 0.000 0.972 179 Q CA 1.293 56.898 55.803 -0.330 0.000 0.847 179 Q CB -0.233 28.114 28.738 -0.652 0.000 0.903 179 Q HN 0.678 nan 8.270 nan 0.000 0.433 180 L N -0.364 120.797 121.223 -0.104 0.000 2.093 180 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 180 L C 2.327 179.230 176.870 0.055 0.000 1.085 180 L CA 0.969 55.788 54.840 -0.036 0.000 0.755 180 L CB -0.543 41.498 42.059 -0.029 0.000 0.904 180 L HN 0.338 nan 8.230 nan 0.000 0.435 181 Y N 0.844 121.098 120.300 -0.077 0.000 2.109 181 Y HA -0.208 4.342 4.550 -0.000 0.000 0.285 181 Y C 2.366 178.242 175.900 -0.040 0.000 1.131 181 Y CA 1.309 59.380 58.100 -0.050 0.000 1.121 181 Y CB -0.469 37.962 38.460 -0.048 0.000 0.987 181 Y HN -0.037 nan 8.280 nan 0.000 0.495 182 L N -1.053 120.108 121.223 -0.104 0.000 2.012 182 L HA -0.305 4.035 4.340 -0.000 0.000 0.210 182 L C 2.324 179.115 176.870 -0.132 0.000 1.073 182 L CA 2.056 56.802 54.840 -0.158 0.000 0.748 182 L CB -1.166 40.874 42.059 -0.031 0.000 0.891 182 L HN 0.179 nan 8.230 nan 0.000 0.431 183 T N -0.997 113.504 114.554 -0.088 0.000 2.684 183 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 183 T C 1.864 176.525 174.700 -0.065 0.000 1.036 183 T CA 2.130 64.189 62.100 -0.068 0.000 1.148 183 T CB -0.408 68.423 68.868 -0.062 0.000 0.863 183 T HN 0.595 nan 8.240 nan 0.000 0.436 184 T N 0.259 114.777 114.554 -0.060 0.000 3.023 184 T HA 0.107 4.457 4.350 -0.000 0.000 0.266 184 T C 1.850 176.499 174.700 -0.085 0.000 1.093 184 T CA 0.279 62.353 62.100 -0.044 0.000 1.129 184 T CB -0.384 68.487 68.868 0.005 0.000 0.899 184 T HN 0.105 nan 8.240 nan 0.000 0.491 185 L N 1.512 122.629 121.223 -0.176 0.000 2.217 185 L HA 0.420 4.760 4.340 -0.000 0.000 0.211 185 L C 2.584 179.369 176.870 -0.142 0.000 1.107 185 L CA 1.095 55.797 54.840 -0.229 0.000 0.783 185 L CB -0.936 40.848 42.059 -0.458 0.000 0.919 185 L HN 0.389 nan 8.230 nan 0.000 0.442 186 A N -1.593 121.159 122.820 -0.113 0.000 2.235 186 A HA 0.102 4.422 4.320 -0.000 0.000 0.208 186 A C 1.987 179.539 177.584 -0.053 0.000 1.172 186 A CA 0.968 52.960 52.037 -0.075 0.000 0.786 186 A CB -0.456 18.507 19.000 -0.061 0.000 0.804 186 A HN 0.487 nan 8.150 nan 0.000 0.479 187 I N -2.298 118.242 120.570 -0.051 0.000 3.812 187 I HA 0.105 4.275 4.170 -0.000 0.000 0.292 187 I C -0.014 176.085 176.117 -0.029 0.000 1.206 187 I CA 0.640 61.920 61.300 -0.033 0.000 1.370 187 I CB 0.858 38.843 38.000 -0.025 0.000 1.328 187 I HN 0.034 nan 8.210 nan 0.000 0.453 188 T N 0.383 114.917 114.554 -0.033 0.000 2.933 188 T HA 0.354 4.703 4.350 -0.000 0.000 0.305 188 T C -1.533 173.148 174.700 -0.032 0.000 1.092 188 T CA -0.451 61.634 62.100 -0.024 0.000 1.008 188 T CB 2.619 71.481 68.868 -0.010 0.000 1.102 188 T HN -0.077 nan 8.240 nan 0.000 0.469 189 D N 3.138 123.523 120.400 -0.024 0.000 2.736 189 D HA 0.398 5.038 4.640 -0.000 0.000 0.243 189 D C -2.195 174.103 176.300 -0.004 0.000 1.304 189 D CA -1.154 52.833 54.000 -0.023 0.000 0.934 189 D CB 1.655 42.431 40.800 -0.040 0.000 1.382 189 D HN 0.301 nan 8.370 nan 0.000 0.571 190 P HA 0.282 nan 4.420 nan 0.000 0.274 190 P C -0.406 176.919 177.300 0.040 0.000 1.231 190 P CA -0.508 62.612 63.100 0.034 0.000 0.790 190 P CB 1.070 32.793 31.700 0.039 0.000 0.951 191 V N 3.933 123.894 119.914 0.078 0.000 2.583 191 V HA 0.165 4.285 4.120 -0.000 0.000 0.287 191 V C -1.793 174.347 176.094 0.076 0.000 1.051 191 V CA -1.315 61.035 62.300 0.084 0.000 1.010 191 V CB 0.330 32.244 31.823 0.152 0.000 0.988 191 V HN 0.637 nan 8.190 nan 0.000 0.478 192 P HA 0.205 nan 4.420 nan 0.000 0.266 192 P C -0.817 176.507 177.300 0.041 0.000 1.193 192 P CA 0.283 63.406 63.100 0.037 0.000 0.770 192 P CB 0.433 32.151 31.700 0.029 0.000 0.836 193 V N -0.086 119.843 119.914 0.025 0.000 3.159 193 V HA 0.512 4.632 4.120 -0.000 0.000 0.308 193 V C -0.689 175.408 176.094 0.005 0.000 1.190 193 V CA -1.215 61.095 62.300 0.016 0.000 1.037 193 V CB 1.643 33.469 31.823 0.006 0.000 1.060 193 V HN 0.205 nan 8.190 nan 0.000 0.437 194 L N 2.682 123.905 121.223 0.001 0.000 2.371 194 L HA 0.552 4.892 4.340 -0.000 0.000 0.272 194 L C 1.042 177.904 176.870 -0.014 0.000 1.124 194 L CA -0.173 54.662 54.840 -0.007 0.000 0.816 194 L CB 1.585 43.641 42.059 -0.006 0.000 1.129 194 L HN 1.026 nan 8.230 nan 0.000 0.448 195 S N 0.043 115.732 115.700 -0.017 0.000 2.584 195 S HA 0.028 4.498 4.470 -0.000 0.000 0.270 195 S C 0.560 175.146 174.600 -0.025 0.000 1.346 195 S CA -0.752 57.436 58.200 -0.019 0.000 1.018 195 S CB 0.909 64.097 63.200 -0.019 0.000 0.899 195 S HN 0.591 nan 8.310 nan 0.000 0.542 196 D N 0.821 121.207 120.400 -0.024 0.000 2.149 196 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 196 D C 1.716 177.998 176.300 -0.031 0.000 0.990 196 D CA 1.663 55.647 54.000 -0.027 0.000 0.839 196 D CB -0.355 40.431 40.800 -0.023 0.000 0.948 196 D HN 0.891 nan 8.370 nan 0.000 0.460 197 E N 0.863 121.046 120.200 -0.029 0.000 2.051 197 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 197 E C 1.689 178.263 176.600 -0.043 0.000 0.991 197 E CA 0.977 57.358 56.400 -0.032 0.000 0.799 197 E CB 0.083 29.767 29.700 -0.027 0.000 0.748 197 E HN 0.293 nan 8.360 nan 0.000 0.449 198 E N 0.117 120.291 120.200 -0.044 0.000 2.153 198 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 198 E C 2.065 178.621 176.600 -0.073 0.000 0.988 198 E CA 0.814 57.180 56.400 -0.056 0.000 0.811 198 E CB 0.032 29.703 29.700 -0.047 0.000 0.746 198 E HN 0.371 nan 8.360 nan 0.000 0.466 199 I N 0.844 121.376 120.570 -0.063 0.000 2.353 199 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 199 I C 2.460 178.518 176.117 -0.098 0.000 1.119 199 I CA 0.857 62.109 61.300 -0.080 0.000 1.417 199 I CB -1.285 36.682 38.000 -0.055 0.000 1.078 199 I HN 0.020 nan 8.210 nan 0.000 0.421 200 A N 0.890 123.668 122.820 -0.070 0.000 1.908 200 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 200 A C 2.531 180.070 177.584 -0.075 0.000 1.181 200 A CA 1.903 53.903 52.037 -0.061 0.000 0.627 200 A CB -0.961 18.014 19.000 -0.041 0.000 0.818 200 A HN 0.241 nan 8.150 nan 0.000 0.445 201 V N -0.472 119.394 119.914 -0.081 0.000 2.295 201 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 201 V C 2.557 178.575 176.094 -0.127 0.000 1.049 201 V CA 2.018 64.268 62.300 -0.084 0.000 1.024 201 V CB -0.864 30.910 31.823 -0.082 0.000 0.648 201 V HN 0.373 nan 8.190 nan 0.000 0.447 202 V N -0.404 119.390 119.914 -0.201 0.000 2.343 202 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 202 V C 2.337 178.143 176.094 -0.479 0.000 1.051 202 V CA 1.904 63.974 62.300 -0.382 0.000 1.036 202 V CB -0.501 31.048 31.823 -0.456 0.000 0.654 202 V HN 0.438 nan 8.190 nan 0.000 0.451 203 L N -0.381 120.658 121.223 -0.306 0.000 2.079 203 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 203 L C 2.776 179.627 176.870 -0.031 0.000 1.081 203 L CA 1.360 56.107 54.840 -0.155 0.000 0.752 203 L CB -0.516 41.501 42.059 -0.070 0.000 0.896 203 L HN 0.362 nan 8.230 nan 0.000 0.433 204 E N 0.378 120.552 120.200 -0.044 0.000 2.051 204 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 204 E C 2.095 178.724 176.600 0.047 0.000 0.991 204 E CA 1.240 57.642 56.400 0.004 0.000 0.799 204 E CB -0.117 29.575 29.700 -0.013 0.000 0.748 204 E HN 0.469 nan 8.360 nan 0.000 0.449 205 K N -0.383 120.043 120.400 0.044 0.000 2.439 205 K HA -0.006 4.314 4.320 -0.000 0.000 0.197 205 K C 0.706 177.496 176.600 0.315 0.000 1.041 205 K CA 0.093 56.457 56.287 0.129 0.000 0.970 205 K CB 0.045 32.603 32.500 0.096 0.000 0.773 205 K HN -0.060 nan 8.250 nan 0.000 0.479 206 F N 0.000 119.971 119.950 0.035 0.000 2.286 206 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 206 F CA 0.000 58.026 58.000 0.042 0.000 1.383 206 F CB 0.000 39.041 39.000 0.068 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574