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 3iew_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMDFRIGQGY DVHQLVPGRP LIIGGVTIPY ERGLLGHSDA DVLLHAITDA DATA SEQUENCE LFGAAALGDI GRHFSDTDPR FKGADSRALL RECASRVAQA GFAIRNVDST DATA SEQUENCE IIAQAPKLAP HIDAMRANIA ADLDLPLDRV NVKAKTNEKL GYLGRGEGIE DATA SEQUENCE AQAAALVVRE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.483 174.600 -0.194 0.000 1.055 0 S CA 0.000 58.108 58.200 -0.153 0.000 1.107 0 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 1 M N 2.087 121.609 119.600 -0.129 0.000 2.496 1 M HA 0.395 4.874 4.480 -0.002 0.000 0.330 1 M C -0.622 175.654 176.300 -0.041 0.000 1.133 1 M CA 0.219 55.502 55.300 -0.028 0.000 0.964 1 M CB 0.453 33.127 32.600 0.124 0.000 1.401 1 M HN 0.321 nan 8.290 nan 0.000 0.520 2 D N 1.139 121.429 120.400 -0.183 0.000 2.619 2 D HA 0.178 4.816 4.640 -0.002 0.000 0.224 2 D C -0.729 175.528 176.300 -0.073 0.000 1.133 2 D CA -0.002 53.959 54.000 -0.066 0.000 1.017 2 D CB -0.287 40.479 40.800 -0.057 0.000 1.077 2 D HN -0.031 nan 8.370 nan 0.000 0.503 3 F N 1.783 121.780 119.950 0.078 0.000 2.382 3 F HA 0.449 4.974 4.527 -0.002 0.000 0.331 3 F C 1.248 177.096 175.800 0.081 0.000 1.121 3 F CA -0.153 57.896 58.000 0.081 0.000 1.183 3 F CB 0.820 39.850 39.000 0.050 0.000 1.207 3 F HN -0.099 nan 8.300 nan 0.000 0.555 4 R N 2.890 123.551 120.500 0.269 0.000 2.651 4 R HA 0.556 4.895 4.340 -0.002 0.000 0.278 4 R C -1.077 175.275 176.300 0.088 0.000 1.010 4 R CA -0.825 55.354 56.100 0.131 0.000 0.896 4 R CB 2.008 32.331 30.300 0.038 0.000 1.211 4 R HN 0.777 nan 8.270 nan 0.000 0.456 5 I N -1.983 118.615 120.570 0.048 0.000 2.648 5 I HA 0.920 5.089 4.170 -0.002 0.000 0.304 5 I C 0.023 176.139 176.117 -0.001 0.000 1.009 5 I CA -0.850 60.465 61.300 0.025 0.000 1.114 5 I CB 2.490 40.505 38.000 0.024 0.000 1.293 5 I HN 0.542 nan 8.210 nan 0.000 0.449 6 G N 3.479 112.277 108.800 -0.003 0.000 2.619 6 G HA2 0.654 4.613 3.960 -0.002 0.000 0.296 6 G HA3 0.654 4.613 3.960 -0.002 0.000 0.296 6 G C -1.699 173.208 174.900 0.013 0.000 1.334 6 G CA -0.641 44.457 45.100 -0.002 0.000 0.934 6 G HN 0.870 nan 8.290 nan 0.000 0.476 7 Q N -0.731 119.085 119.800 0.027 0.000 2.456 7 Q HA 0.817 5.156 4.340 -0.002 0.000 0.284 7 Q C -0.448 175.591 176.000 0.065 0.000 1.061 7 Q CA -0.889 54.938 55.803 0.041 0.000 0.799 7 Q CB 2.064 30.826 28.738 0.040 0.000 1.445 7 Q HN 1.150 nan 8.270 nan 0.000 0.411 8 G N 0.077 108.928 108.800 0.086 0.000 2.690 8 G HA2 0.567 4.526 3.960 -0.002 0.000 0.293 8 G HA3 0.567 4.526 3.960 -0.002 0.000 0.293 8 G C -2.415 172.592 174.900 0.179 0.000 1.399 8 G CA -0.798 44.374 45.100 0.121 0.000 0.890 8 G HN 0.636 nan 8.290 nan 0.000 0.485 9 Y N 0.814 121.145 120.300 0.051 0.000 2.470 9 Y HA 0.659 5.208 4.550 -0.001 0.000 0.341 9 Y C -1.764 174.174 175.900 0.064 0.000 1.021 9 Y CA -0.910 57.220 58.100 0.050 0.000 1.025 9 Y CB 2.721 41.204 38.460 0.039 0.000 1.266 9 Y HN 0.648 nan 8.280 nan 0.000 0.448 10 D N 3.275 123.269 120.400 -0.677 0.000 2.661 10 D HA 0.616 5.254 4.640 -0.002 0.000 0.228 10 D C -1.997 173.858 176.300 -0.742 0.000 1.210 10 D CA -0.263 53.389 54.000 -0.580 0.000 0.826 10 D CB 2.725 43.465 40.800 -0.100 0.000 1.542 10 D HN 0.533 nan 8.370 nan 0.000 0.447 11 V N 2.681 122.292 119.914 -0.504 0.000 3.049 11 V HA 0.596 4.715 4.120 -0.002 0.000 0.309 11 V C -1.719 174.179 176.094 -0.326 0.000 1.148 11 V CA -0.310 61.827 62.300 -0.271 0.000 0.990 11 V CB 2.206 33.955 31.823 -0.124 0.000 1.039 11 V HN 0.710 nan 8.190 nan 0.000 0.430 12 H N 3.193 122.248 119.070 -0.025 0.000 2.930 12 H HA 0.414 4.969 4.556 -0.002 0.000 0.371 12 H C -1.019 174.314 175.328 0.008 0.000 1.169 12 H CA -0.617 55.429 56.048 -0.003 0.000 1.157 12 H CB 2.282 32.042 29.762 -0.003 0.000 1.789 12 H HN 0.684 nan 8.280 nan 0.000 0.547 13 Q N 1.402 121.277 119.800 0.124 0.000 2.392 13 Q HA 0.121 4.460 4.340 -0.002 0.000 0.262 13 Q C -0.417 175.643 176.000 0.100 0.000 1.003 13 Q CA -0.465 55.387 55.803 0.082 0.000 0.888 13 Q CB 1.271 30.040 28.738 0.051 0.000 1.260 13 Q HN 0.131 nan 8.270 nan 0.000 0.435 14 L N 3.784 125.062 121.223 0.092 0.000 2.257 14 L HA 0.384 4.722 4.340 -0.002 0.000 0.290 14 L C -0.701 176.216 176.870 0.078 0.000 1.044 14 L CA -0.256 54.642 54.840 0.097 0.000 0.810 14 L CB 1.105 43.238 42.059 0.124 0.000 1.193 14 L HN 0.500 nan 8.230 nan 0.000 0.425 15 V N 3.418 123.369 119.914 0.062 0.000 3.102 15 V HA 0.821 4.940 4.120 -0.002 0.000 0.312 15 V C -2.762 173.343 176.094 0.019 0.000 1.135 15 V CA -2.309 60.013 62.300 0.037 0.000 1.022 15 V CB 1.842 33.684 31.823 0.032 0.000 1.056 15 V HN 0.619 nan 8.190 nan 0.000 0.436 16 P HA 0.487 nan 4.420 nan 0.000 0.277 16 P C 0.740 178.033 177.300 -0.012 0.000 1.240 16 P CA 1.378 64.467 63.100 -0.019 0.000 0.798 16 P CB 1.101 32.786 31.700 -0.025 0.000 0.979 17 G N 0.431 109.220 108.800 -0.019 0.000 2.143 17 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.248 17 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.248 17 G C 0.051 174.945 174.900 -0.009 0.000 0.991 17 G CA -0.328 44.764 45.100 -0.014 0.000 0.689 17 G HN 0.546 nan 8.290 nan 0.000 0.522 18 R N 0.071 120.568 120.500 -0.005 0.000 2.740 18 R HA 0.519 4.858 4.340 -0.002 0.000 0.282 18 R C -2.636 173.662 176.300 -0.003 0.000 0.969 18 R CA -1.850 54.246 56.100 -0.006 0.000 0.918 18 R CB 1.991 32.289 30.300 -0.003 0.000 1.175 18 R HN 0.124 nan 8.270 nan 0.000 0.464 19 P HA 0.077 nan 4.420 nan 0.000 0.275 19 P C -0.489 176.801 177.300 -0.017 0.000 1.227 19 P CA -0.566 62.526 63.100 -0.014 0.000 0.781 19 P CB 0.685 32.369 31.700 -0.027 0.000 0.906 20 L N 4.811 126.033 121.223 -0.003 0.000 2.312 20 L HA 0.335 4.674 4.340 -0.002 0.000 0.287 20 L C -0.446 176.377 176.870 -0.080 0.000 1.091 20 L CA -0.018 54.807 54.840 -0.025 0.000 0.846 20 L CB -0.828 41.238 42.059 0.011 0.000 1.219 20 L HN 0.224 nan 8.230 nan 0.000 0.439 21 I N 6.776 127.287 120.570 -0.098 0.000 2.411 21 I HA 0.414 4.583 4.170 -0.002 0.000 0.284 21 I C -0.629 175.406 176.117 -0.137 0.000 1.012 21 I CA -0.296 60.936 61.300 -0.114 0.000 1.119 21 I CB 1.154 39.093 38.000 -0.103 0.000 1.261 21 I HN 0.432 nan 8.210 nan 0.000 0.448 22 I N 4.800 125.291 120.570 -0.131 0.000 2.499 22 I HA 0.420 4.589 4.170 -0.002 0.000 0.288 22 I C 0.880 176.939 176.117 -0.098 0.000 1.048 22 I CA -0.659 60.567 61.300 -0.125 0.000 1.062 22 I CB 2.021 39.952 38.000 -0.115 0.000 1.238 22 I HN 0.812 nan 8.210 nan 0.000 0.426 23 G N 3.995 112.739 108.800 -0.093 0.000 2.249 23 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.273 23 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.273 23 G C 1.028 175.894 174.900 -0.058 0.000 1.036 23 G CA 0.655 45.716 45.100 -0.065 0.000 0.824 23 G HN 1.634 nan 8.290 nan 0.000 0.504 24 G N -3.046 105.710 108.800 -0.073 0.000 2.189 24 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.267 24 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.267 24 G C 0.494 175.362 174.900 -0.053 0.000 0.975 24 G CA 0.772 45.836 45.100 -0.060 0.000 0.644 24 G HN 1.697 nan 8.290 nan 0.000 0.537 25 V N 1.592 121.470 119.914 -0.060 0.000 2.432 25 V HA 0.493 4.612 4.120 -0.002 0.000 0.275 25 V C 0.803 176.836 176.094 -0.102 0.000 1.043 25 V CA 0.053 62.316 62.300 -0.061 0.000 0.925 25 V CB 1.574 33.370 31.823 -0.044 0.000 0.985 25 V HN 0.255 nan 8.190 nan 0.000 0.466 26 T N 7.025 121.528 114.554 -0.084 0.000 2.727 26 T HA 0.474 4.823 4.350 -0.002 0.000 0.295 26 T C -0.029 174.587 174.700 -0.140 0.000 0.915 26 T CA 0.197 62.243 62.100 -0.090 0.000 1.066 26 T CB -0.117 68.721 68.868 -0.050 0.000 0.891 26 T HN 0.366 nan 8.240 nan 0.000 0.516 27 I N 6.341 126.795 120.570 -0.194 0.000 2.336 27 I HA 0.284 4.453 4.170 -0.002 0.000 0.292 27 I C -2.008 174.050 176.117 -0.098 0.000 0.991 27 I CA -2.770 58.343 61.300 -0.312 0.000 1.227 27 I CB 1.482 39.222 38.000 -0.434 0.000 1.366 27 I HN 0.332 nan 8.210 nan 0.000 0.466 28 P HA 0.080 nan 4.420 nan 0.000 0.265 28 P C -1.343 176.062 177.300 0.175 0.000 1.222 28 P CA 0.380 63.518 63.100 0.065 0.000 0.767 28 P CB 0.067 31.814 31.700 0.079 0.000 0.801 29 Y N 1.577 121.859 120.300 -0.031 0.000 2.565 29 Y HA 0.070 4.621 4.550 0.000 0.000 0.330 29 Y C 1.112 177.002 175.900 -0.017 0.000 1.150 29 Y CA -1.002 57.085 58.100 -0.022 0.000 1.055 29 Y CB 1.574 40.014 38.460 -0.033 0.000 1.337 29 Y HN 0.379 nan 8.280 nan 0.000 0.457 30 E N 2.769 122.664 120.200 -0.508 0.000 2.418 30 E HA 0.011 4.360 4.350 -0.002 0.000 0.197 30 E C -0.348 176.069 176.600 -0.304 0.000 1.026 30 E CA 0.882 57.061 56.400 -0.369 0.000 0.862 30 E CB 0.586 30.066 29.700 -0.368 0.000 0.799 30 E HN 0.587 nan 8.360 nan 0.000 0.518 31 R N -0.722 119.574 120.500 -0.340 0.000 2.912 31 R HA 0.706 5.045 4.340 -0.002 0.000 0.262 31 R C -0.186 176.208 176.300 0.156 0.000 1.057 31 R CA -0.360 55.720 56.100 -0.033 0.000 0.981 31 R CB 2.193 32.502 30.300 0.015 0.000 1.201 31 R HN 0.108 nan 8.270 nan 0.000 0.484 32 G N 0.281 109.140 108.800 0.097 0.000 2.727 32 G HA2 0.490 4.449 3.960 -0.002 0.000 0.289 32 G HA3 0.490 4.449 3.960 -0.002 0.000 0.289 32 G C -1.425 173.501 174.900 0.043 0.000 1.418 32 G CA -0.871 44.272 45.100 0.072 0.000 0.818 32 G HN 0.255 nan 8.290 nan 0.000 0.486 33 L N 0.425 121.647 121.223 -0.002 0.000 2.326 33 L HA 0.425 4.764 4.340 -0.002 0.000 0.278 33 L C -0.324 176.529 176.870 -0.028 0.000 1.092 33 L CA -0.714 54.116 54.840 -0.016 0.000 0.810 33 L CB 1.451 43.453 42.059 -0.096 0.000 1.153 33 L HN 0.337 nan 8.230 nan 0.000 0.439 34 L N 3.115 124.364 121.223 0.045 0.000 2.275 34 L HA 0.812 5.151 4.340 -0.002 0.000 0.288 34 L C 0.107 177.070 176.870 0.155 0.000 1.046 34 L CA 0.494 55.377 54.840 0.071 0.000 0.805 34 L CB 0.994 43.105 42.059 0.087 0.000 1.193 34 L HN 0.633 nan 8.230 nan 0.000 0.426 35 G N 2.337 111.193 108.800 0.093 0.000 2.550 35 G HA2 0.157 4.116 3.960 -0.002 0.000 0.293 35 G HA3 0.157 4.116 3.960 -0.002 0.000 0.293 35 G C -0.457 174.538 174.900 0.158 0.000 1.402 35 G CA -0.032 45.185 45.100 0.195 0.000 0.784 35 G HN 0.703 nan 8.290 nan 0.000 0.482 36 H N -0.035 119.109 119.070 0.124 0.000 2.333 36 H HA 0.120 4.675 4.556 -0.001 0.000 0.302 36 H C 2.181 177.565 175.328 0.094 0.000 1.075 36 H CA 2.418 58.526 56.048 0.101 0.000 1.348 36 H CB 0.031 29.861 29.762 0.114 0.000 1.393 36 H HN 0.569 nan 8.280 nan 0.000 0.509 37 S N 0.093 115.881 115.700 0.147 0.000 2.546 37 S HA -0.048 4.421 4.470 -0.002 0.000 0.265 37 S C 1.175 175.785 174.600 0.016 0.000 1.190 37 S CA -0.127 58.121 58.200 0.080 0.000 1.014 37 S CB 0.260 63.557 63.200 0.162 0.000 1.087 37 S HN 0.563 nan 8.310 nan 0.000 0.525 38 D N -0.544 119.859 120.400 0.004 0.000 2.392 38 D HA 0.146 4.785 4.640 -0.002 0.000 0.228 38 D C 1.050 177.266 176.300 -0.140 0.000 1.003 38 D CA 0.786 54.751 54.000 -0.058 0.000 0.917 38 D CB -0.926 39.840 40.800 -0.057 0.000 0.890 38 D HN 1.251 nan 8.370 nan 0.000 0.532 39 A N -0.102 122.617 122.820 -0.168 0.000 2.905 39 A HA -0.231 4.088 4.320 -0.002 0.000 0.260 39 A C 0.405 177.613 177.584 -0.626 0.000 1.398 39 A CA 0.663 52.379 52.037 -0.534 0.000 0.840 39 A CB -2.454 16.224 19.000 -0.538 0.000 1.059 39 A HN 0.416 nan 8.150 nan 0.000 0.647 40 D N 0.327 120.368 120.400 -0.598 0.000 2.367 40 D HA 0.259 4.897 4.640 -0.002 0.000 0.255 40 D C 1.291 177.189 176.300 -0.670 0.000 1.300 40 D CA 0.946 54.632 54.000 -0.524 0.000 0.959 40 D CB 0.848 41.429 40.800 -0.365 0.000 1.064 40 D HN 0.515 nan 8.370 nan 0.000 0.509 41 V N 5.426 125.139 119.914 -0.334 0.000 2.407 41 V HA -0.229 3.890 4.120 -0.002 0.000 0.248 41 V C 2.133 178.158 176.094 -0.116 0.000 1.055 41 V CA 1.449 63.683 62.300 -0.111 0.000 1.049 41 V CB -0.239 31.601 31.823 0.029 0.000 0.662 41 V HN 0.543 nan 8.190 nan 0.000 0.455 42 L N -0.229 120.917 121.223 -0.128 0.000 2.027 42 L HA -0.066 4.273 4.340 -0.002 0.000 0.206 42 L C 2.193 179.027 176.870 -0.061 0.000 1.074 42 L CA 2.101 56.895 54.840 -0.077 0.000 0.745 42 L CB -0.601 41.415 42.059 -0.070 0.000 0.898 42 L HN 0.295 nan 8.230 nan 0.000 0.433 43 L N -1.228 119.934 121.223 -0.101 0.000 2.093 43 L HA -0.225 4.114 4.340 -0.002 0.000 0.208 43 L C 2.519 179.442 176.870 0.088 0.000 1.085 43 L CA 1.425 56.244 54.840 -0.034 0.000 0.755 43 L CB -0.905 41.123 42.059 -0.052 0.000 0.904 43 L HN 0.462 nan 8.230 nan 0.000 0.435 44 H N -0.451 118.623 119.070 0.006 0.000 2.353 44 H HA -0.107 4.448 4.556 -0.002 0.000 0.300 44 H C 2.385 177.736 175.328 0.038 0.000 1.090 44 H CA 0.688 56.761 56.048 0.042 0.000 1.327 44 H CB 0.116 29.928 29.762 0.083 0.000 1.383 44 H HN 0.391 nan 8.280 nan 0.000 0.508 45 A N 1.218 124.119 122.820 0.135 0.000 1.902 45 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 45 A C 2.371 179.990 177.584 0.058 0.000 1.181 45 A CA 1.376 53.458 52.037 0.075 0.000 0.623 45 A CB -0.654 18.360 19.000 0.022 0.000 0.818 45 A HN 0.309 nan 8.150 nan 0.000 0.443 46 I N -0.603 119.987 120.570 0.032 0.000 2.315 46 I HA -0.193 3.976 4.170 -0.002 0.000 0.248 46 I C 2.532 178.630 176.117 -0.032 0.000 1.117 46 I CA 1.584 62.884 61.300 -0.001 0.000 1.404 46 I CB -0.582 37.408 38.000 -0.016 0.000 1.071 46 I HN 0.252 nan 8.210 nan 0.000 0.419 47 T N -0.058 114.485 114.554 -0.019 0.000 2.684 47 T HA -0.208 4.141 4.350 -0.002 0.000 0.267 47 T C 1.602 176.257 174.700 -0.075 0.000 1.036 47 T CA 1.611 63.648 62.100 -0.105 0.000 1.148 47 T CB -0.290 68.588 68.868 0.016 0.000 0.863 47 T HN 0.273 nan 8.240 nan 0.000 0.436 48 D N 0.931 121.389 120.400 0.098 0.000 2.117 48 D HA -0.002 4.637 4.640 -0.002 0.000 0.197 48 D C 2.314 178.677 176.300 0.106 0.000 0.987 48 D CA 1.168 55.272 54.000 0.174 0.000 0.829 48 D CB -0.394 40.501 40.800 0.158 0.000 0.961 48 D HN 0.374 nan 8.370 nan 0.000 0.460 49 A N 0.255 123.102 122.820 0.046 0.000 1.902 49 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 49 A C 2.430 180.000 177.584 -0.023 0.000 1.181 49 A CA 0.935 52.984 52.037 0.020 0.000 0.623 49 A CB -0.681 18.326 19.000 0.012 0.000 0.818 49 A HN 0.249 nan 8.150 nan 0.000 0.443 50 L N -2.086 119.084 121.223 -0.089 0.000 2.005 50 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 50 L C 2.467 179.255 176.870 -0.137 0.000 1.072 50 L CA 1.168 55.913 54.840 -0.159 0.000 0.744 50 L CB -0.610 41.292 42.059 -0.261 0.000 0.895 50 L HN 0.333 nan 8.230 nan 0.000 0.433 51 F N 0.539 120.432 119.950 -0.095 0.000 2.120 51 F HA -0.172 4.353 4.527 -0.002 0.000 0.300 51 F C 2.476 178.217 175.800 -0.097 0.000 1.095 51 F CA 1.317 59.246 58.000 -0.117 0.000 1.249 51 F CB -1.496 37.439 39.000 -0.107 0.000 0.995 51 F HN 0.036 nan 8.300 nan 0.000 0.480 52 G N -0.723 108.151 108.800 0.124 0.000 2.418 52 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.217 52 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.217 52 G C 1.919 176.800 174.900 -0.031 0.000 1.158 52 G CA 0.903 46.031 45.100 0.046 0.000 0.771 52 G HN 0.477 nan 8.290 nan 0.000 0.545 53 A N 0.963 123.736 122.820 -0.079 0.000 1.933 53 A HA 0.326 4.645 4.320 -0.002 0.000 0.218 53 A C 2.609 179.984 177.584 -0.348 0.000 1.175 53 A CA 2.100 54.043 52.037 -0.157 0.000 0.628 53 A CB -0.522 18.391 19.000 -0.145 0.000 0.814 53 A HN 0.829 nan 8.150 nan 0.000 0.444 54 A N -1.670 120.896 122.820 -0.423 0.000 2.251 54 A HA 0.504 4.823 4.320 -0.002 0.000 0.209 54 A C 1.345 178.779 177.584 -0.250 0.000 1.187 54 A CA 1.063 52.674 52.037 -0.710 0.000 0.823 54 A CB -0.951 17.768 19.000 -0.468 0.000 0.846 54 A HN 2.030 nan 8.150 nan 0.000 0.486 55 A N -1.239 121.516 122.820 -0.109 0.000 2.610 55 A HA -0.149 4.170 4.320 -0.002 0.000 0.299 55 A C 0.517 178.119 177.584 0.030 0.000 1.487 55 A CA 1.147 53.176 52.037 -0.013 0.000 0.743 55 A CB -2.218 16.787 19.000 0.009 0.000 1.070 55 A HN 0.679 nan 8.150 nan 0.000 0.439 56 L N -0.868 120.393 121.223 0.062 0.000 2.965 56 L HA 0.495 4.834 4.340 -0.002 0.000 0.254 56 L C 1.550 178.435 176.870 0.025 0.000 1.220 56 L CA 0.472 55.372 54.840 0.099 0.000 1.023 56 L CB -0.059 42.129 42.059 0.215 0.000 1.355 56 L HN 1.548 nan 8.230 nan 0.000 0.545 57 G N 1.491 110.282 108.800 -0.015 0.000 2.520 57 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.248 57 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.248 57 G C -0.809 174.058 174.900 -0.055 0.000 1.161 57 G CA 0.114 45.172 45.100 -0.070 0.000 0.946 57 G HN 0.447 nan 8.290 nan 0.000 0.565 58 D N -1.573 118.754 120.400 -0.122 0.000 2.636 58 D HA 0.623 5.262 4.640 -0.002 0.000 0.275 58 D C 1.345 177.575 176.300 -0.117 0.000 1.130 58 D CA -0.200 53.778 54.000 -0.036 0.000 1.031 58 D CB 0.631 41.439 40.800 0.013 0.000 1.451 58 D HN 0.809 nan 8.370 nan 0.000 0.505 59 I N 0.082 120.699 120.570 0.079 0.000 2.286 59 I HA -0.080 4.089 4.170 -0.002 0.000 0.248 59 I C 1.986 178.088 176.117 -0.024 0.000 1.115 59 I CA 1.863 63.246 61.300 0.139 0.000 1.392 59 I CB -0.343 37.787 38.000 0.216 0.000 1.065 59 I HN 0.615 nan 8.210 nan 0.000 0.418 60 G N 0.492 109.265 108.800 -0.045 0.000 2.440 60 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.218 60 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.218 60 G C 1.761 176.575 174.900 -0.143 0.000 1.154 60 G CA 0.854 45.910 45.100 -0.072 0.000 0.767 60 G HN 0.390 nan 8.290 nan 0.000 0.552 61 R N -0.552 119.817 120.500 -0.217 0.000 2.105 61 R HA -0.111 4.228 4.340 -0.002 0.000 0.239 61 R C 2.215 178.220 176.300 -0.492 0.000 1.135 61 R CA 1.551 57.448 56.100 -0.338 0.000 0.967 61 R CB -0.349 29.702 30.300 -0.415 0.000 0.861 61 R HN 0.482 nan 8.270 nan 0.000 0.442 62 H N -1.763 116.953 119.070 -0.591 0.000 2.451 62 H HA 0.039 4.594 4.556 -0.002 0.000 0.294 62 H C -0.085 174.778 175.328 -0.775 0.000 1.028 62 H CA 0.817 56.350 56.048 -0.858 0.000 1.349 62 H CB 0.509 29.386 29.762 -1.475 0.000 1.444 62 H HN 0.098 nan 8.280 nan 0.000 0.538 63 F N 1.563 121.427 119.950 -0.143 0.000 2.710 63 F HA 0.178 4.704 4.527 -0.002 0.000 0.345 63 F C 0.179 175.775 175.800 -0.341 0.000 1.362 63 F CA -1.122 56.545 58.000 -0.555 0.000 1.175 63 F CB 0.388 38.869 39.000 -0.866 0.000 1.561 63 F HN -0.149 nan 8.300 nan 0.000 0.593 64 S N -0.847 114.922 115.700 0.116 0.000 2.533 64 S HA 0.061 4.530 4.470 -0.002 0.000 0.282 64 S C 1.104 175.777 174.600 0.122 0.000 1.304 64 S CA -0.450 57.802 58.200 0.087 0.000 1.063 64 S CB 0.834 64.076 63.200 0.070 0.000 0.881 64 S HN 0.539 nan 8.310 nan 0.000 0.493 65 D N 2.260 122.646 120.400 -0.022 0.000 2.351 65 D HA -0.157 4.482 4.640 -0.002 0.000 0.216 65 D C 1.590 177.690 176.300 -0.333 0.000 0.968 65 D CA 1.291 55.147 54.000 -0.240 0.000 0.899 65 D CB -1.010 39.680 40.800 -0.183 0.000 0.907 65 D HN 0.722 nan 8.370 nan 0.000 0.514 66 T N -3.239 111.247 114.554 -0.113 0.000 3.085 66 T HA -0.097 4.252 4.350 -0.002 0.000 0.263 66 T C 0.567 175.258 174.700 -0.016 0.000 1.127 66 T CA 0.083 62.143 62.100 -0.066 0.000 1.103 66 T CB -0.150 68.703 68.868 -0.024 0.000 0.921 66 T HN -0.053 nan 8.240 nan 0.000 0.510 67 D N 2.664 123.095 120.400 0.051 0.000 2.280 67 D HA 0.239 4.878 4.640 -0.002 0.000 0.243 67 D C -1.411 174.953 176.300 0.108 0.000 1.129 67 D CA -2.567 51.480 54.000 0.078 0.000 0.848 67 D CB 2.061 42.946 40.800 0.143 0.000 1.107 67 D HN 0.038 nan 8.370 nan 0.000 0.471 68 P HA -0.127 nan 4.420 nan 0.000 0.226 68 P C 1.132 178.452 177.300 0.033 0.000 1.153 68 P CA 0.599 63.772 63.100 0.122 0.000 0.777 68 P CB 0.153 31.883 31.700 0.050 0.000 0.794 69 R N -0.536 119.864 120.500 -0.166 0.000 2.148 69 R HA -0.035 4.304 4.340 -0.002 0.000 0.227 69 R C 1.145 177.287 176.300 -0.264 0.000 1.103 69 R CA 1.161 57.079 56.100 -0.303 0.000 0.983 69 R CB -1.179 28.821 30.300 -0.499 0.000 0.874 69 R HN 0.073 nan 8.270 nan 0.000 0.451 70 F N 1.863 121.906 119.950 0.155 0.000 2.731 70 F HA 0.272 4.798 4.527 -0.002 0.000 0.304 70 F C 1.077 176.896 175.800 0.031 0.000 1.133 70 F CA 0.078 58.161 58.000 0.137 0.000 1.380 70 F CB -0.549 38.575 39.000 0.207 0.000 1.079 70 F HN 0.040 nan 8.300 nan 0.000 0.550 71 K N 0.601 120.994 120.400 -0.012 0.000 2.412 71 K HA 0.470 4.789 4.320 -0.002 0.000 0.284 71 K C 1.346 177.833 176.600 -0.188 0.000 1.046 71 K CA 0.232 56.265 56.287 -0.424 0.000 0.999 71 K CB -0.800 31.541 32.500 -0.266 0.000 0.941 71 K HN 0.702 nan 8.250 nan 0.000 0.474 72 G N 0.558 109.242 108.800 -0.192 0.000 2.187 72 G HA2 0.059 4.018 3.960 -0.002 0.000 0.261 72 G HA3 0.059 4.018 3.960 -0.002 0.000 0.261 72 G C 0.614 175.502 174.900 -0.020 0.000 1.000 72 G CA 0.878 45.929 45.100 -0.080 0.000 0.718 72 G HN 2.151 nan 8.290 nan 0.000 0.519 73 A N -0.088 122.751 122.820 0.031 0.000 2.561 73 A HA 0.398 4.717 4.320 -0.002 0.000 0.234 73 A C 0.702 178.307 177.584 0.035 0.000 1.055 73 A CA 0.736 52.819 52.037 0.078 0.000 0.756 73 A CB 0.304 19.420 19.000 0.193 0.000 0.986 73 A HN 0.604 nan 8.150 nan 0.000 0.505 74 D N 2.288 122.698 120.400 0.016 0.000 2.342 74 D HA 0.159 4.798 4.640 -0.002 0.000 0.260 74 D C 1.021 177.309 176.300 -0.020 0.000 1.278 74 D CA 0.466 54.462 54.000 -0.007 0.000 0.910 74 D CB 0.477 41.270 40.800 -0.012 0.000 1.079 74 D HN 0.319 nan 8.370 nan 0.000 0.496 75 S N 3.701 119.400 115.700 -0.002 0.000 2.469 75 S HA -0.112 4.357 4.470 -0.002 0.000 0.238 75 S C 1.805 176.387 174.600 -0.030 0.000 0.998 75 S CA 0.589 58.802 58.200 0.022 0.000 0.957 75 S CB 0.100 63.350 63.200 0.084 0.000 0.764 75 S HN 0.539 nan 8.310 nan 0.000 0.514 76 R N 1.233 121.709 120.500 -0.040 0.000 2.075 76 R HA 0.034 4.373 4.340 -0.002 0.000 0.232 76 R C 2.622 178.889 176.300 -0.055 0.000 1.126 76 R CA 1.228 57.302 56.100 -0.043 0.000 0.963 76 R CB -0.487 29.793 30.300 -0.035 0.000 0.858 76 R HN 0.399 nan 8.270 nan 0.000 0.435 77 A N 1.413 124.198 122.820 -0.058 0.000 1.933 77 A HA -0.120 4.198 4.320 -0.002 0.000 0.218 77 A C 2.187 179.691 177.584 -0.134 0.000 1.175 77 A CA 1.128 53.127 52.037 -0.063 0.000 0.628 77 A CB -0.505 18.473 19.000 -0.037 0.000 0.814 77 A HN 0.162 nan 8.150 nan 0.000 0.444 78 L N -1.213 119.868 121.223 -0.236 0.000 2.046 78 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 78 L C 2.563 179.284 176.870 -0.248 0.000 1.077 78 L CA 1.172 55.705 54.840 -0.512 0.000 0.747 78 L CB -0.576 41.101 42.059 -0.636 0.000 0.896 78 L HN 0.457 nan 8.230 nan 0.000 0.432 79 L N 0.053 121.202 121.223 -0.122 0.000 2.046 79 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 79 L C 2.749 179.579 176.870 -0.067 0.000 1.077 79 L CA 1.699 56.491 54.840 -0.080 0.000 0.747 79 L CB -0.520 41.505 42.059 -0.057 0.000 0.896 79 L HN 0.087 nan 8.230 nan 0.000 0.432 80 R N -0.672 119.799 120.500 -0.048 0.000 2.096 80 R HA -0.204 4.135 4.340 -0.002 0.000 0.235 80 R C 2.191 178.501 176.300 0.016 0.000 1.127 80 R CA 1.455 57.544 56.100 -0.019 0.000 0.968 80 R CB -0.338 29.955 30.300 -0.011 0.000 0.861 80 R HN 0.392 nan 8.270 nan 0.000 0.440 81 E N 0.696 120.924 120.200 0.047 0.000 2.106 81 E HA -0.160 4.189 4.350 -0.002 0.000 0.192 81 E C 1.945 178.668 176.600 0.205 0.000 0.984 81 E CA 1.128 57.628 56.400 0.168 0.000 0.806 81 E CB -0.432 29.428 29.700 0.268 0.000 0.750 81 E HN 0.308 nan 8.360 nan 0.000 0.458 82 C N 0.290 119.683 119.300 0.154 0.000 2.413 82 C HA -0.049 4.410 4.460 -0.002 0.000 0.277 82 C C 2.785 177.665 174.990 -0.183 0.000 1.228 82 C CA 1.774 60.696 59.018 -0.161 0.000 1.731 82 C CB -1.402 26.008 27.740 -0.551 0.000 2.042 82 C HN 0.543 nan 8.230 nan 0.000 0.468 83 A N -0.365 122.384 122.820 -0.118 0.000 1.940 83 A HA -0.147 4.172 4.320 -0.002 0.000 0.219 83 A C 2.477 180.061 177.584 -0.001 0.000 1.176 83 A CA 2.371 54.368 52.037 -0.067 0.000 0.631 83 A CB -1.321 17.652 19.000 -0.046 0.000 0.814 83 A HN 0.736 nan 8.150 nan 0.000 0.446 84 S N -0.643 115.075 115.700 0.030 0.000 2.368 84 S HA -0.186 4.283 4.470 -0.002 0.000 0.225 84 S C 2.178 176.828 174.600 0.083 0.000 1.030 84 S CA 1.514 59.750 58.200 0.060 0.000 0.999 84 S CB -0.314 62.931 63.200 0.076 0.000 0.844 84 S HN 0.636 nan 8.310 nan 0.000 0.459 85 R N 0.041 120.604 120.500 0.105 0.000 2.092 85 R HA 0.019 4.358 4.340 -0.002 0.000 0.231 85 R C 2.277 178.665 176.300 0.146 0.000 1.119 85 R CA 1.354 57.539 56.100 0.141 0.000 0.970 85 R CB -0.552 29.864 30.300 0.194 0.000 0.864 85 R HN 0.311 nan 8.270 nan 0.000 0.440 86 V N 1.117 121.092 119.914 0.101 0.000 2.343 86 V HA -0.261 3.858 4.120 -0.002 0.000 0.247 86 V C 2.417 178.635 176.094 0.207 0.000 1.051 86 V CA 2.077 64.459 62.300 0.135 0.000 1.036 86 V CB -0.651 31.182 31.823 0.017 0.000 0.654 86 V HN 0.414 nan 8.190 nan 0.000 0.451 87 A N -0.860 122.033 122.820 0.121 0.000 1.930 87 A HA -0.256 4.063 4.320 -0.002 0.000 0.217 87 A C 2.140 179.771 177.584 0.079 0.000 1.175 87 A CA 1.904 53.998 52.037 0.094 0.000 0.627 87 A CB -0.467 18.566 19.000 0.056 0.000 0.815 87 A HN 0.523 nan 8.150 nan 0.000 0.443 88 Q N -0.291 119.564 119.800 0.091 0.000 2.167 88 Q HA 0.086 4.425 4.340 -0.002 0.000 0.202 88 Q C 1.891 177.938 176.000 0.078 0.000 0.970 88 Q CA 1.529 57.376 55.803 0.074 0.000 0.855 88 Q CB -0.518 28.270 28.738 0.083 0.000 0.911 88 Q HN 0.571 nan 8.270 nan 0.000 0.438 89 A N -1.130 121.777 122.820 0.145 0.000 2.168 89 A HA 0.291 4.610 4.320 -0.002 0.000 0.215 89 A C 1.487 179.056 177.584 -0.025 0.000 1.152 89 A CA 1.080 53.222 52.037 0.175 0.000 0.716 89 A CB -0.466 18.771 19.000 0.396 0.000 0.794 89 A HN 0.601 nan 8.150 nan 0.000 0.465 90 G N -2.831 105.917 108.800 -0.087 0.000 2.159 90 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.170 90 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.170 90 G C -0.148 174.492 174.900 -0.434 0.000 1.007 90 G CA -0.171 44.745 45.100 -0.307 0.000 0.672 90 G HN 0.298 nan 8.290 nan 0.000 0.507 91 F N 1.371 121.315 119.950 -0.011 0.000 2.421 91 F HA 0.772 5.298 4.527 -0.002 0.000 0.337 91 F C 0.660 176.446 175.800 -0.023 0.000 1.105 91 F CA -0.329 57.658 58.000 -0.021 0.000 1.049 91 F CB 1.966 40.961 39.000 -0.009 0.000 1.139 91 F HN 0.273 nan 8.300 nan 0.000 0.479 92 A N 3.849 126.744 122.820 0.124 0.000 2.312 92 A HA 0.769 5.088 4.320 -0.002 0.000 0.326 92 A C -0.512 177.128 177.584 0.095 0.000 1.172 92 A CA -0.642 51.440 52.037 0.075 0.000 0.821 92 A CB 0.391 19.405 19.000 0.023 0.000 1.166 92 A HN 0.733 nan 8.150 nan 0.000 0.493 93 I N 2.227 122.837 120.570 0.068 0.000 2.365 93 I HA 0.303 4.472 4.170 -0.002 0.000 0.291 93 I C 1.108 177.265 176.117 0.066 0.000 1.004 93 I CA -0.591 60.745 61.300 0.059 0.000 1.311 93 I CB 1.155 39.171 38.000 0.027 0.000 1.401 93 I HN 0.711 nan 8.210 nan 0.000 0.491 94 R N 3.766 124.321 120.500 0.091 0.000 2.142 94 R HA 0.231 4.570 4.340 -0.002 0.000 0.204 94 R C 0.112 176.453 176.300 0.068 0.000 1.059 94 R CA 0.571 56.733 56.100 0.104 0.000 1.055 94 R CB -0.226 30.186 30.300 0.186 0.000 0.976 94 R HN 0.867 nan 8.270 nan 0.000 0.483 95 N N -0.983 117.751 118.700 0.056 0.000 2.961 95 N HA 0.132 4.871 4.740 -0.002 0.000 0.245 95 N C -1.550 173.972 175.510 0.019 0.000 1.404 95 N CA -0.477 52.591 53.050 0.031 0.000 0.880 95 N CB 1.977 40.479 38.487 0.025 0.000 1.461 95 N HN -0.234 nan 8.380 nan 0.000 0.510 96 V N 0.583 120.502 119.914 0.009 0.000 2.638 96 V HA 0.430 4.549 4.120 -0.002 0.000 0.306 96 V C -1.084 175.011 176.094 0.002 0.000 1.052 96 V CA -0.485 61.816 62.300 0.002 0.000 0.885 96 V CB 1.605 33.425 31.823 -0.005 0.000 0.999 96 V HN 0.881 nan 8.190 nan 0.000 0.424 97 D N 2.413 122.815 120.400 0.003 0.000 2.527 97 D HA 0.861 5.500 4.640 -0.002 0.000 0.233 97 D C -0.674 175.629 176.300 0.005 0.000 1.063 97 D CA -0.007 53.994 54.000 0.002 0.000 0.880 97 D CB 2.499 43.301 40.800 0.002 0.000 1.457 97 D HN 0.768 nan 8.370 nan 0.000 0.475 98 S N 0.088 115.790 115.700 0.004 0.000 2.588 98 S HA 0.749 5.217 4.470 -0.002 0.000 0.269 98 S C -1.316 173.287 174.600 0.005 0.000 1.157 98 S CA -0.853 57.350 58.200 0.006 0.000 0.824 98 S CB 1.641 64.841 63.200 -0.001 0.000 1.126 98 S HN 0.312 nan 8.310 nan 0.000 0.464 99 T N 1.487 116.046 114.554 0.008 0.000 2.916 99 T HA 0.590 4.939 4.350 -0.002 0.000 0.298 99 T C -0.788 173.913 174.700 0.001 0.000 1.031 99 T CA -0.462 61.641 62.100 0.006 0.000 0.993 99 T CB 0.839 69.716 68.868 0.014 0.000 1.045 99 T HN 0.640 nan 8.240 nan 0.000 0.454 100 I N 3.164 123.729 120.570 -0.007 0.000 2.377 100 I HA 0.497 4.666 4.170 -0.002 0.000 0.293 100 I C -0.855 175.255 176.117 -0.011 0.000 0.987 100 I CA -0.956 60.335 61.300 -0.015 0.000 1.185 100 I CB 1.417 39.401 38.000 -0.027 0.000 1.341 100 I HN 0.452 nan 8.210 nan 0.000 0.455 101 I N 5.952 126.518 120.570 -0.007 0.000 2.355 101 I HA 0.698 4.867 4.170 -0.002 0.000 0.288 101 I C -0.090 176.021 176.117 -0.010 0.000 0.999 101 I CA -0.075 61.221 61.300 -0.006 0.000 1.163 101 I CB 1.665 39.666 38.000 0.002 0.000 1.316 101 I HN 0.631 nan 8.210 nan 0.000 0.454 102 A N 4.967 127.775 122.820 -0.019 0.000 2.488 102 A HA 0.411 4.730 4.320 -0.002 0.000 0.295 102 A C 0.356 177.925 177.584 -0.026 0.000 1.045 102 A CA -0.479 51.543 52.037 -0.025 0.000 0.703 102 A CB 1.775 20.742 19.000 -0.055 0.000 1.271 102 A HN 0.607 nan 8.150 nan 0.000 0.400 103 Q N 0.936 120.729 119.800 -0.011 0.000 2.084 103 Q HA 0.097 4.435 4.340 -0.002 0.000 0.202 103 Q C 0.560 176.552 176.000 -0.013 0.000 0.978 103 Q CA 1.992 57.794 55.803 -0.002 0.000 0.844 103 Q CB 0.117 28.867 28.738 0.021 0.000 0.898 103 Q HN 1.442 nan 8.270 nan 0.000 0.426 104 A N 0.414 123.209 122.820 -0.041 0.000 2.610 104 A HA 0.638 4.957 4.320 -0.002 0.000 0.291 104 A C -2.698 174.683 177.584 -0.338 0.000 1.086 104 A CA -1.153 50.822 52.037 -0.103 0.000 0.677 104 A CB 1.260 20.272 19.000 0.019 0.000 1.278 104 A HN 0.103 nan 8.150 nan 0.000 0.414 105 P HA 0.315 nan 4.420 nan 0.000 0.293 105 P C -1.005 176.220 177.300 -0.126 0.000 1.304 105 P CA -0.409 62.511 63.100 -0.300 0.000 0.767 105 P CB 0.382 31.859 31.700 -0.372 0.000 1.247 106 K N 0.792 121.170 120.400 -0.036 0.000 2.447 106 K HA 0.103 4.422 4.320 -0.002 0.000 0.281 106 K C 0.956 177.579 176.600 0.038 0.000 1.031 106 K CA 0.201 56.486 56.287 -0.004 0.000 1.019 106 K CB 0.013 32.517 32.500 0.007 0.000 0.918 106 K HN 0.434 nan 8.250 nan 0.000 0.476 107 L N 1.805 123.045 121.223 0.029 0.000 2.590 107 L HA 0.025 4.364 4.340 -0.002 0.000 0.227 107 L C 2.143 179.049 176.870 0.059 0.000 1.099 107 L CA 0.239 55.129 54.840 0.083 0.000 0.872 107 L CB -0.156 41.914 42.059 0.019 0.000 1.088 107 L HN 0.704 nan 8.230 nan 0.000 0.479 108 A N 1.853 124.673 122.820 -0.000 0.000 1.903 108 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 108 A C -0.046 177.485 177.584 -0.088 0.000 1.191 108 A CA 1.919 53.936 52.037 -0.034 0.000 0.638 108 A CB -1.864 17.114 19.000 -0.036 0.000 0.823 108 A HN 0.302 nan 8.150 nan 0.000 0.451 109 P HA -0.109 nan 4.420 nan 0.000 0.234 109 P C 0.324 177.336 177.300 -0.479 0.000 1.167 109 P CA 1.141 64.036 63.100 -0.341 0.000 0.763 109 P CB -0.231 31.208 31.700 -0.436 0.000 0.835 110 H N -1.839 117.214 119.070 -0.027 0.000 2.874 110 H HA 0.224 4.779 4.556 -0.001 0.000 0.264 110 H C 1.999 177.309 175.328 -0.029 0.000 1.007 110 H CA -0.335 55.696 56.048 -0.029 0.000 1.207 110 H CB 0.438 30.178 29.762 -0.037 0.000 1.487 110 H HN 0.051 nan 8.280 nan 0.000 0.505 111 I N 1.374 121.976 120.570 0.052 0.000 2.179 111 I HA -0.223 3.946 4.170 -0.002 0.000 0.242 111 I C 1.630 177.754 176.117 0.012 0.000 1.088 111 I CA 1.356 62.672 61.300 0.025 0.000 1.357 111 I CB -0.413 37.590 38.000 0.005 0.000 1.051 111 I HN 0.085 nan 8.210 nan 0.000 0.409 112 D N 1.036 121.436 120.400 0.000 0.000 2.144 112 D HA -0.111 4.528 4.640 -0.002 0.000 0.199 112 D C 2.241 178.543 176.300 0.004 0.000 0.984 112 D CA 1.463 55.461 54.000 -0.003 0.000 0.834 112 D CB -0.034 40.759 40.800 -0.012 0.000 0.955 112 D HN 0.307 nan 8.370 nan 0.000 0.465 113 A N 0.229 123.058 122.820 0.014 0.000 1.930 113 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 113 A C 2.217 179.808 177.584 0.013 0.000 1.175 113 A CA 1.095 53.143 52.037 0.019 0.000 0.627 113 A CB -0.464 18.561 19.000 0.041 0.000 0.815 113 A HN 0.151 nan 8.150 nan 0.000 0.443 114 M N -1.203 118.407 119.600 0.016 0.000 2.086 114 M HA -0.151 4.328 4.480 -0.002 0.000 0.261 114 M C 2.438 178.734 176.300 -0.007 0.000 1.067 114 M CA 1.747 57.046 55.300 -0.001 0.000 1.116 114 M CB -0.374 32.224 32.600 -0.003 0.000 1.348 114 M HN 0.402 nan 8.290 nan 0.000 0.407 115 R N 0.879 121.377 120.500 -0.003 0.000 2.091 115 R HA -0.144 4.195 4.340 -0.002 0.000 0.238 115 R C 2.042 178.339 176.300 -0.005 0.000 1.136 115 R CA 1.931 58.028 56.100 -0.005 0.000 0.959 115 R CB -0.455 29.843 30.300 -0.004 0.000 0.856 115 R HN 0.399 nan 8.270 nan 0.000 0.437 116 A N 1.418 124.236 122.820 -0.003 0.000 1.902 116 A HA -0.180 4.138 4.320 -0.002 0.000 0.217 116 A C 1.845 179.425 177.584 -0.006 0.000 1.181 116 A CA 1.617 53.652 52.037 -0.004 0.000 0.623 116 A CB -0.520 18.479 19.000 -0.002 0.000 0.818 116 A HN 0.406 nan 8.150 nan 0.000 0.443 117 N N 0.172 118.867 118.700 -0.008 0.000 2.120 117 N HA -0.090 4.649 4.740 -0.002 0.000 0.188 117 N C 1.625 177.126 175.510 -0.016 0.000 1.024 117 N CA 1.583 54.626 53.050 -0.013 0.000 0.852 117 N CB -0.467 38.009 38.487 -0.017 0.000 1.003 117 N HN 0.573 nan 8.380 nan 0.000 0.424 118 I N 1.019 121.579 120.570 -0.017 0.000 2.202 118 I HA -0.210 3.959 4.170 -0.002 0.000 0.242 118 I C 2.308 178.416 176.117 -0.015 0.000 1.091 118 I CA 0.971 62.260 61.300 -0.019 0.000 1.368 118 I CB -0.314 37.675 38.000 -0.019 0.000 1.058 118 I HN 0.050 nan 8.210 nan 0.000 0.410 119 A N 0.824 123.638 122.820 -0.010 0.000 1.908 119 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 119 A C 2.547 180.127 177.584 -0.006 0.000 1.181 119 A CA 2.055 54.089 52.037 -0.006 0.000 0.627 119 A CB -0.933 18.065 19.000 -0.003 0.000 0.818 119 A HN 0.439 nan 8.150 nan 0.000 0.445 120 A N -0.056 122.760 122.820 -0.007 0.000 1.877 120 A HA -0.191 4.128 4.320 -0.002 0.000 0.216 120 A C 1.750 179.329 177.584 -0.008 0.000 1.186 120 A CA 1.900 53.934 52.037 -0.006 0.000 0.620 120 A CB -0.576 18.420 19.000 -0.006 0.000 0.822 120 A HN 0.470 nan 8.150 nan 0.000 0.443 121 D N -0.213 120.179 120.400 -0.013 0.000 2.224 121 D HA -0.024 4.615 4.640 -0.002 0.000 0.205 121 D C 1.541 177.830 176.300 -0.017 0.000 0.965 121 D CA 0.788 54.779 54.000 -0.016 0.000 0.852 121 D CB -0.142 40.643 40.800 -0.025 0.000 0.947 121 D HN 0.459 nan 8.370 nan 0.000 0.494 122 L N 0.178 121.391 121.223 -0.016 0.000 2.607 122 L HA 0.065 4.403 4.340 -0.002 0.000 0.228 122 L C 0.070 176.938 176.870 -0.004 0.000 1.123 122 L CA -0.165 54.666 54.840 -0.015 0.000 0.890 122 L CB -0.082 41.966 42.059 -0.018 0.000 1.103 122 L HN -0.115 nan 8.230 nan 0.000 0.468 123 D N 1.393 121.792 120.400 -0.002 0.000 2.697 123 D HA -0.211 4.428 4.640 -0.002 0.000 0.235 123 D C -0.624 175.679 176.300 0.005 0.000 1.167 123 D CA 0.763 54.765 54.000 0.003 0.000 0.656 123 D CB -0.856 39.947 40.800 0.005 0.000 1.025 123 D HN 0.185 nan 8.370 nan 0.000 0.419 124 L N 0.076 121.302 121.223 0.004 0.000 2.323 124 L HA 0.681 5.020 4.340 -0.002 0.000 0.265 124 L C -1.725 175.149 176.870 0.006 0.000 1.012 124 L CA -1.998 52.846 54.840 0.007 0.000 0.820 124 L CB 1.927 43.990 42.059 0.007 0.000 1.334 124 L HN -0.063 nan 8.230 nan 0.000 0.427 125 P HA 0.144 nan 4.420 nan 0.000 0.274 125 P C 0.766 178.069 177.300 0.005 0.000 1.237 125 P CA -0.408 62.696 63.100 0.006 0.000 0.793 125 P CB 1.002 32.707 31.700 0.008 0.000 0.977 126 L N 0.807 122.031 121.223 0.003 0.000 2.081 126 L HA -0.193 4.146 4.340 -0.002 0.000 0.212 126 L C 1.912 178.783 176.870 0.002 0.000 1.080 126 L CA 1.937 56.778 54.840 0.001 0.000 0.754 126 L CB -0.946 41.113 42.059 -0.000 0.000 0.893 126 L HN 0.515 nan 8.230 nan 0.000 0.433 127 D N -0.061 120.341 120.400 0.003 0.000 2.378 127 D HA -0.151 4.488 4.640 -0.002 0.000 0.227 127 D C 1.367 177.670 176.300 0.006 0.000 1.012 127 D CA 0.437 54.439 54.000 0.004 0.000 0.905 127 D CB -0.022 40.780 40.800 0.004 0.000 0.895 127 D HN 0.411 nan 8.370 nan 0.000 0.532 128 R N 0.160 120.665 120.500 0.008 0.000 2.546 128 R HA 0.302 4.641 4.340 -0.002 0.000 0.320 128 R C -0.569 175.736 176.300 0.008 0.000 1.021 128 R CA -0.153 55.954 56.100 0.011 0.000 1.088 128 R CB 1.593 31.903 30.300 0.018 0.000 1.278 128 R HN -0.020 nan 8.270 nan 0.000 0.557 129 V N 0.769 120.685 119.914 0.003 0.000 2.686 129 V HA 0.309 4.428 4.120 -0.002 0.000 0.306 129 V C -1.073 175.020 176.094 -0.001 0.000 1.065 129 V CA -1.062 61.238 62.300 -0.000 0.000 0.894 129 V CB 2.213 34.034 31.823 -0.003 0.000 1.004 129 V HN 0.132 nan 8.190 nan 0.000 0.424 130 N N 2.434 121.133 118.700 -0.002 0.000 2.249 130 N HA 0.771 5.510 4.740 -0.002 0.000 0.296 130 N C -1.615 173.893 175.510 -0.004 0.000 1.051 130 N CA -0.323 52.726 53.050 -0.003 0.000 0.815 130 N CB 2.305 40.791 38.487 -0.002 0.000 1.487 130 N HN 0.395 nan 8.380 nan 0.000 0.475 131 V N 2.828 122.740 119.914 -0.005 0.000 2.531 131 V HA 0.507 4.626 4.120 -0.002 0.000 0.301 131 V C -0.536 175.555 176.094 -0.005 0.000 1.034 131 V CA -0.738 61.559 62.300 -0.005 0.000 0.865 131 V CB 1.641 33.460 31.823 -0.007 0.000 0.995 131 V HN 0.598 nan 8.190 nan 0.000 0.424 132 K N 2.823 123.221 120.400 -0.004 0.000 2.267 132 K HA 0.922 5.241 4.320 -0.002 0.000 0.246 132 K C -0.683 175.914 176.600 -0.006 0.000 0.954 132 K CA -0.716 55.568 56.287 -0.004 0.000 0.824 132 K CB 2.722 35.220 32.500 -0.003 0.000 1.167 132 K HN 0.765 nan 8.250 nan 0.000 0.431 133 A N 2.285 125.101 122.820 -0.007 0.000 2.356 133 A HA 0.569 4.888 4.320 -0.002 0.000 0.310 133 A C -1.125 176.454 177.584 -0.010 0.000 1.075 133 A CA -0.815 51.217 52.037 -0.010 0.000 0.746 133 A CB 1.034 20.028 19.000 -0.010 0.000 1.221 133 A HN 0.553 nan 8.150 nan 0.000 0.443 134 K N 1.347 121.741 120.400 -0.010 0.000 2.422 134 K HA 0.548 4.867 4.320 -0.002 0.000 0.251 134 K C -0.066 176.526 176.600 -0.014 0.000 0.933 134 K CA -0.454 55.826 56.287 -0.010 0.000 0.798 134 K CB 2.251 34.746 32.500 -0.007 0.000 1.238 134 K HN 0.919 nan 8.250 nan 0.000 0.428 135 T N -1.408 113.137 114.554 -0.014 0.000 2.754 135 T HA 0.130 4.479 4.350 -0.002 0.000 0.286 135 T C 0.658 175.346 174.700 -0.020 0.000 0.997 135 T CA -0.261 61.829 62.100 -0.016 0.000 0.982 135 T CB 0.576 69.436 68.868 -0.013 0.000 1.027 135 T HN 0.485 nan 8.240 nan 0.000 0.529 136 N N 0.272 118.956 118.700 -0.027 0.000 2.320 136 N HA 0.106 4.845 4.740 -0.002 0.000 0.237 136 N C -0.347 175.142 175.510 -0.035 0.000 1.129 136 N CA -0.143 52.883 53.050 -0.039 0.000 0.854 136 N CB -0.456 37.990 38.487 -0.068 0.000 1.083 136 N HN 0.623 nan 8.380 nan 0.000 0.504 137 E N 0.866 121.053 120.200 -0.023 0.000 2.328 137 E HA -0.292 4.057 4.350 -0.002 0.000 0.233 137 E C -0.407 176.183 176.600 -0.017 0.000 1.219 137 E CA 0.636 57.026 56.400 -0.017 0.000 0.717 137 E CB -1.307 28.383 29.700 -0.017 0.000 1.210 137 E HN 0.600 nan 8.360 nan 0.000 0.381 138 K N -2.245 118.145 120.400 -0.017 0.000 3.407 138 K HA -0.219 4.099 4.320 -0.002 0.000 0.312 138 K C 0.305 176.893 176.600 -0.019 0.000 1.302 138 K CA 1.141 57.421 56.287 -0.011 0.000 0.931 138 K CB -1.411 31.087 32.500 -0.004 0.000 1.257 138 K HN 0.253 nan 8.250 nan 0.000 0.454 139 L N 0.919 122.120 121.223 -0.037 0.000 2.295 139 L HA 0.518 4.857 4.340 -0.002 0.000 0.285 139 L C 1.219 178.035 176.870 -0.089 0.000 1.035 139 L CA 0.484 55.294 54.840 -0.050 0.000 0.806 139 L CB 1.565 43.593 42.059 -0.053 0.000 1.214 139 L HN 0.384 nan 8.230 nan 0.000 0.426 140 G N 1.902 110.659 108.800 -0.072 0.000 2.750 140 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.228 140 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.228 140 G C 0.162 175.016 174.900 -0.076 0.000 1.367 140 G CA 0.501 45.536 45.100 -0.108 0.000 0.871 140 G HN 0.867 nan 8.290 nan 0.000 0.560 141 Y N -1.262 119.055 120.300 0.028 0.000 2.315 141 Y HA 0.165 4.714 4.550 -0.002 0.000 0.288 141 Y C 2.712 178.632 175.900 0.033 0.000 1.154 141 Y CA 1.639 59.757 58.100 0.031 0.000 1.229 141 Y CB -0.506 37.974 38.460 0.033 0.000 0.980 141 Y HN 0.376 nan 8.280 nan 0.000 0.540 142 L N 0.785 121.871 121.223 -0.229 0.000 2.056 142 L HA -0.061 4.278 4.340 -0.002 0.000 0.207 142 L C 2.838 179.692 176.870 -0.026 0.000 1.078 142 L CA 1.269 56.062 54.840 -0.078 0.000 0.749 142 L CB -1.070 40.879 42.059 -0.184 0.000 0.901 142 L HN 0.500 nan 8.230 nan 0.000 0.433 143 G N -0.315 108.449 108.800 -0.060 0.000 2.432 143 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.219 143 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.219 143 G C 1.693 176.602 174.900 0.015 0.000 1.135 143 G CA 0.235 45.322 45.100 -0.022 0.000 0.767 143 G HN 0.296 nan 8.290 nan 0.000 0.550 144 R N -0.141 120.382 120.500 0.038 0.000 2.313 144 R HA 0.201 4.540 4.340 -0.002 0.000 0.199 144 R C 1.603 177.948 176.300 0.075 0.000 0.958 144 R CA 0.445 56.580 56.100 0.059 0.000 1.047 144 R CB 0.152 30.496 30.300 0.073 0.000 0.955 144 R HN 0.357 nan 8.270 nan 0.000 0.481 145 G N 1.591 110.441 108.800 0.084 0.000 2.160 145 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.244 145 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.244 145 G C 0.349 175.321 174.900 0.120 0.000 1.022 145 G CA 0.276 45.436 45.100 0.100 0.000 0.741 145 G HN 0.437 nan 8.290 nan 0.000 0.508 146 E N -0.661 119.626 120.200 0.145 0.000 2.385 146 E HA 0.377 4.725 4.350 -0.002 0.000 0.194 146 E C 1.474 178.157 176.600 0.138 0.000 1.013 146 E CA 0.588 57.070 56.400 0.137 0.000 0.866 146 E CB 0.469 30.257 29.700 0.146 0.000 0.832 146 E HN 0.757 nan 8.360 nan 0.000 0.500 147 G N 0.232 109.142 108.800 0.184 0.000 2.600 147 G HA2 0.584 4.543 3.960 -0.002 0.000 0.293 147 G HA3 0.584 4.543 3.960 -0.002 0.000 0.293 147 G C -1.550 173.434 174.900 0.141 0.000 1.408 147 G CA -0.811 44.384 45.100 0.159 0.000 0.782 147 G HN -0.029 nan 8.290 nan 0.000 0.482 148 I N 0.310 120.944 120.570 0.106 0.000 2.545 148 I HA 0.452 4.621 4.170 -0.002 0.000 0.292 148 I C -0.397 175.748 176.117 0.047 0.000 1.040 148 I CA -0.654 60.681 61.300 0.060 0.000 1.068 148 I CB 2.463 40.472 38.000 0.015 0.000 1.251 148 I HN 0.610 nan 8.210 nan 0.000 0.424 149 E N 4.546 124.761 120.200 0.024 0.000 2.221 149 E HA 0.828 5.177 4.350 -0.002 0.000 0.268 149 E C -1.584 174.985 176.600 -0.052 0.000 0.933 149 E CA -0.716 55.664 56.400 -0.033 0.000 0.809 149 E CB 2.366 32.095 29.700 0.049 0.000 1.190 149 E HN 0.718 nan 8.360 nan 0.000 0.406 150 A N 3.013 125.765 122.820 -0.115 0.000 2.475 150 A HA 0.519 4.838 4.320 -0.002 0.000 0.301 150 A C -1.339 176.224 177.584 -0.034 0.000 1.059 150 A CA -0.688 51.315 52.037 -0.058 0.000 0.710 150 A CB 1.761 20.728 19.000 -0.055 0.000 1.288 150 A HN 0.646 nan 8.150 nan 0.000 0.408 151 Q N -0.174 119.643 119.800 0.028 0.000 2.413 151 Q HA 0.778 5.117 4.340 -0.002 0.000 0.276 151 Q C -0.729 175.299 176.000 0.046 0.000 1.099 151 Q CA -0.887 54.961 55.803 0.076 0.000 0.814 151 Q CB 2.640 31.439 28.738 0.101 0.000 1.379 151 Q HN 1.179 nan 8.270 nan 0.000 0.436 152 A N 0.673 123.525 122.820 0.054 0.000 2.572 152 A HA 0.915 5.234 4.320 -0.002 0.000 0.295 152 A C -1.747 175.857 177.584 0.033 0.000 1.072 152 A CA -0.469 51.588 52.037 0.033 0.000 0.691 152 A CB 1.857 20.872 19.000 0.025 0.000 1.291 152 A HN 0.710 nan 8.150 nan 0.000 0.404 153 A N 0.232 123.064 122.820 0.020 0.000 2.393 153 A HA 0.943 5.262 4.320 -0.002 0.000 0.306 153 A C -0.353 177.236 177.584 0.008 0.000 1.050 153 A CA 0.062 52.109 52.037 0.016 0.000 0.724 153 A CB 1.410 20.418 19.000 0.014 0.000 1.248 153 A HN 2.522 nan 8.150 nan 0.000 0.424 154 A N 1.247 124.070 122.820 0.006 0.000 2.449 154 A HA 0.745 5.063 4.320 -0.002 0.000 0.302 154 A C -1.509 176.085 177.584 0.016 0.000 1.048 154 A CA -0.428 51.611 52.037 0.003 0.000 0.708 154 A CB 1.343 20.333 19.000 -0.016 0.000 1.274 154 A HN 1.654 nan 8.150 nan 0.000 0.410 155 L N 3.143 124.389 121.223 0.038 0.000 2.333 155 L HA 0.800 5.139 4.340 -0.002 0.000 0.280 155 L C -0.284 176.657 176.870 0.119 0.000 1.004 155 L CA -0.354 54.537 54.840 0.086 0.000 0.820 155 L CB 1.769 43.882 42.059 0.091 0.000 1.247 155 L HN 1.032 nan 8.230 nan 0.000 0.416 156 V N 2.998 122.997 119.914 0.143 0.000 3.155 156 V HA 0.870 4.989 4.120 -0.002 0.000 0.313 156 V C -1.416 174.791 176.094 0.189 0.000 1.162 156 V CA -0.821 61.566 62.300 0.144 0.000 1.048 156 V CB 1.965 33.829 31.823 0.067 0.000 1.092 156 V HN 0.638 nan 8.190 nan 0.000 0.447 157 V N 1.689 121.677 119.914 0.123 0.000 2.668 157 V HA 0.666 4.785 4.120 -0.002 0.000 0.304 157 V C -0.297 175.809 176.094 0.020 0.000 1.071 157 V CA -0.696 61.547 62.300 -0.095 0.000 0.894 157 V CB 1.839 33.347 31.823 -0.524 0.000 1.008 157 V HN 1.287 nan 8.190 nan 0.000 0.425 158 R N 5.801 126.289 120.500 -0.019 0.000 2.343 158 R HA 0.323 4.662 4.340 -0.002 0.000 0.326 158 R C 0.095 176.228 176.300 -0.277 0.000 1.055 158 R CA 0.391 56.267 56.100 -0.375 0.000 0.961 158 R CB 0.303 30.318 30.300 -0.475 0.000 0.978 158 R HN 0.748 nan 8.270 nan 0.000 0.443 159 E N 0.000 120.047 120.200 -0.255 0.000 2.725 159 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 159 E CA 0.000 56.297 56.400 -0.172 0.000 0.976 159 E CB 0.000 29.629 29.700 -0.118 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440