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 1aur_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEPLILQPA KPADACVIWL HGLGADRYDF MPVAEALQES LLTTRFVLPQ DATA SEQUENCE APTRPVTING GYEMPSWYDI KAMSPARSIS LEELEVSAKM VTDLIEAQKR DATA SEQUENCE TGIDASRIFL AGFSQGGAVV FHTAFINWQG PLGGVIALST YAPTFGDELE DATA SEQUENCE LSASQQRIPA LCLHGQYDDV VQNAMGRSAF EHLKSRGVTV TWQEYPMGHE DATA SEQUENCE VLPQEIHDIG AWLAARLG 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 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 T N 2.825 117.389 114.554 0.018 0.000 2.902 2 T HA 0.111 4.462 4.350 0.001 0.000 0.301 2 T C 0.060 174.779 174.700 0.032 0.000 1.012 2 T CA 0.341 62.455 62.100 0.022 0.000 1.151 2 T CB 0.457 69.334 68.868 0.015 0.000 0.946 2 T HN 0.489 nan 8.240 nan 0.000 0.542 3 E N 3.771 123.990 120.200 0.031 0.000 2.383 3 E HA 0.244 4.595 4.350 0.001 0.000 0.264 3 E C -2.136 174.485 176.600 0.035 0.000 1.050 3 E CA -2.050 54.372 56.400 0.037 0.000 0.896 3 E CB 0.163 29.882 29.700 0.033 0.000 0.982 3 E HN 0.299 nan 8.360 nan 0.000 0.424 4 P HA 0.011 nan 4.420 nan 0.000 0.267 4 P C -0.368 176.945 177.300 0.022 0.000 1.200 4 P CA 0.127 63.260 63.100 0.055 0.000 0.772 4 P CB 0.422 32.167 31.700 0.075 0.000 0.855 5 L N 3.246 124.463 121.223 -0.009 0.000 2.426 5 L HA 0.269 4.609 4.340 0.001 0.000 0.271 5 L C 0.385 177.281 176.870 0.042 0.000 1.169 5 L CA 0.110 54.941 54.840 -0.014 0.000 0.836 5 L CB 0.084 42.091 42.059 -0.087 0.000 1.112 5 L HN 0.256 nan 8.230 nan 0.000 0.465 6 I N 4.457 125.057 120.570 0.051 0.000 2.447 6 I HA 0.327 4.497 4.170 0.001 0.000 0.287 6 I C -0.777 175.386 176.117 0.077 0.000 1.023 6 I CA -0.375 60.969 61.300 0.074 0.000 1.083 6 I CB 1.835 39.871 38.000 0.060 0.000 1.245 6 I HN 0.357 nan 8.210 nan 0.000 0.434 7 L N 6.218 127.505 121.223 0.107 0.000 2.294 7 L HA 0.424 4.764 4.340 0.001 0.000 0.283 7 L C 0.063 176.993 176.870 0.100 0.000 1.015 7 L CA -0.521 54.372 54.840 0.088 0.000 0.831 7 L CB 1.449 43.549 42.059 0.069 0.000 1.217 7 L HN 0.619 nan 8.230 nan 0.000 0.420 8 Q N 5.257 125.098 119.800 0.069 0.000 2.300 8 Q HA 0.141 4.481 4.340 0.001 0.000 0.280 8 Q C -2.022 174.019 176.000 0.067 0.000 1.033 8 Q CA -1.191 54.650 55.803 0.063 0.000 0.903 8 Q CB 1.014 29.777 28.738 0.043 0.000 1.195 8 Q HN 0.325 nan 8.270 nan 0.000 0.386 9 P HA 0.066 nan 4.420 nan 0.000 0.289 9 P C -0.614 176.713 177.300 0.045 0.000 1.299 9 P CA 0.043 63.188 63.100 0.075 0.000 0.766 9 P CB 0.594 32.347 31.700 0.089 0.000 1.226 10 A N 0.035 122.877 122.820 0.037 0.000 1.855 10 A HA -0.022 4.298 4.320 0.001 0.000 0.213 10 A C 1.196 178.794 177.584 0.023 0.000 1.195 10 A CA 1.384 53.435 52.037 0.024 0.000 0.610 10 A CB -0.691 18.320 19.000 0.018 0.000 0.837 10 A HN 0.512 nan 8.150 nan 0.000 0.444 11 K N -0.454 119.961 120.400 0.025 0.000 2.419 11 K HA 0.453 4.774 4.320 0.001 0.000 0.246 11 K C -2.726 173.889 176.600 0.026 0.000 1.037 11 K CA -2.253 54.047 56.287 0.022 0.000 0.982 11 K CB -0.039 32.472 32.500 0.018 0.000 1.283 11 K HN -0.007 nan 8.250 nan 0.000 0.500 12 P HA 0.010 nan 4.420 nan 0.000 0.269 12 P C -1.320 175.995 177.300 0.026 0.000 1.209 12 P CA -0.115 62.999 63.100 0.023 0.000 0.776 12 P CB 0.580 32.291 31.700 0.019 0.000 0.876 13 A N 2.489 125.326 122.820 0.029 0.000 2.451 13 A HA 0.254 4.575 4.320 0.001 0.000 0.266 13 A C 0.443 178.040 177.584 0.023 0.000 1.119 13 A CA -0.018 52.037 52.037 0.030 0.000 0.786 13 A CB -0.396 18.623 19.000 0.032 0.000 1.061 13 A HN 0.637 nan 8.150 nan 0.000 0.503 14 D N 0.512 120.926 120.400 0.023 0.000 2.503 14 D HA 0.477 5.117 4.640 0.001 0.000 0.218 14 D C 0.041 176.359 176.300 0.029 0.000 1.183 14 D CA 0.582 54.595 54.000 0.022 0.000 0.827 14 D CB 0.313 41.125 40.800 0.020 0.000 1.034 14 D HN 0.616 nan 8.370 nan 0.000 0.510 15 A N -0.811 122.028 122.820 0.031 0.000 2.587 15 A HA 0.712 5.033 4.320 0.001 0.000 0.293 15 A C -1.464 176.129 177.584 0.015 0.000 1.087 15 A CA -0.838 51.230 52.037 0.052 0.000 0.692 15 A CB 1.796 20.845 19.000 0.080 0.000 1.291 15 A HN 0.284 nan 8.150 nan 0.000 0.407 16 C N 0.748 120.066 119.300 0.030 0.000 2.698 16 C HA 0.780 5.241 4.460 0.001 0.000 0.309 16 C C -1.228 173.715 174.990 -0.077 0.000 1.186 16 C CA -0.209 58.776 59.018 -0.055 0.000 1.474 16 C CB 1.040 28.754 27.740 -0.044 0.000 2.020 16 C HN 0.833 nan 8.230 nan 0.000 0.474 17 V N 6.540 126.262 119.914 -0.320 0.000 2.407 17 V HA 0.444 4.565 4.120 0.001 0.000 0.291 17 V C -0.231 175.802 176.094 -0.102 0.000 1.018 17 V CA -0.217 61.913 62.300 -0.285 0.000 0.842 17 V CB 1.482 32.879 31.823 -0.709 0.000 0.996 17 V HN 0.731 nan 8.190 nan 0.000 0.426 18 I N 5.203 125.746 120.570 -0.045 0.000 2.325 18 I HA 0.295 4.465 4.170 0.001 0.000 0.291 18 I C -0.642 175.499 176.117 0.040 0.000 1.019 18 I CA 0.098 61.402 61.300 0.007 0.000 1.302 18 I CB 0.702 38.654 38.000 -0.079 0.000 1.401 18 I HN 0.587 nan 8.210 nan 0.000 0.485 19 W N 8.654 129.929 121.300 -0.042 0.000 2.499 19 W HA 0.467 5.127 4.660 0.001 0.000 0.320 19 W C -2.045 174.426 176.519 -0.080 0.000 1.010 19 W CA -1.161 56.140 57.345 -0.073 0.000 1.267 19 W CB 1.453 30.928 29.460 0.026 0.000 1.316 19 W HN 0.168 nan 8.180 nan 0.000 0.431 20 L N 6.064 127.321 121.223 0.055 0.000 2.289 20 L HA 0.243 4.584 4.340 0.001 0.000 0.285 20 L C 0.875 177.894 176.870 0.248 0.000 1.049 20 L CA -0.552 54.311 54.840 0.038 0.000 0.804 20 L CB 0.615 42.381 42.059 -0.487 0.000 1.195 20 L HN 0.475 nan 8.230 nan 0.000 0.428 21 H N 0.415 119.820 119.070 0.559 0.000 2.639 21 H HA 0.648 5.205 4.556 0.001 0.000 0.373 21 H C 0.509 176.237 175.328 0.668 0.000 1.372 21 H CA -0.346 56.099 56.048 0.662 0.000 1.448 21 H CB 0.252 30.346 29.762 0.554 0.000 1.544 21 H HN 0.611 nan 8.280 nan 0.000 0.615 22 G N -0.438 108.877 108.800 0.859 0.000 2.583 22 G HA2 0.348 4.308 3.960 0.001 0.000 0.280 22 G HA3 0.348 4.308 3.960 0.001 0.000 0.280 22 G C -0.814 174.415 174.900 0.549 0.000 1.376 22 G CA -0.917 44.573 45.100 0.650 0.000 1.043 22 G HN 0.700 nan 8.290 nan 0.000 0.538 23 L N 0.626 122.053 121.223 0.340 0.000 2.477 23 L HA 0.435 4.775 4.340 0.001 0.000 0.272 23 L C 1.466 178.437 176.870 0.170 0.000 1.157 23 L CA 1.869 56.824 54.840 0.191 0.000 0.889 23 L CB 0.369 42.492 42.059 0.107 0.000 1.158 23 L HN 1.367 nan 8.230 nan 0.000 0.473 24 G N 2.790 111.654 108.800 0.106 0.000 2.225 24 G HA2 -0.214 3.746 3.960 0.001 0.000 0.254 24 G HA3 -0.214 3.746 3.960 0.001 0.000 0.254 24 G C 0.482 175.378 174.900 -0.007 0.000 0.988 24 G CA 0.376 45.502 45.100 0.044 0.000 0.625 24 G HN 1.170 nan 8.290 nan 0.000 0.527 25 A N 0.131 122.945 122.820 -0.010 0.000 2.275 25 A HA 0.707 5.027 4.320 0.001 0.000 0.282 25 A C 0.493 177.763 177.584 -0.523 0.000 1.275 25 A CA 0.881 52.820 52.037 -0.163 0.000 0.842 25 A CB 0.355 19.342 19.000 -0.022 0.000 1.280 25 A HN 1.029 nan 8.150 nan 0.000 0.508 26 D N -2.756 117.363 120.400 -0.467 0.000 2.801 26 D HA 0.264 4.905 4.640 0.001 0.000 0.277 26 D C 0.929 177.062 176.300 -0.277 0.000 1.125 26 D CA -0.363 53.359 54.000 -0.462 0.000 1.102 26 D CB 0.142 40.862 40.800 -0.132 0.000 1.400 26 D HN 0.481 nan 8.370 nan 0.000 0.601 27 R N -0.734 119.668 120.500 -0.162 0.000 2.241 27 R HA -0.143 4.198 4.340 0.001 0.000 0.224 27 R C 0.714 176.832 176.300 -0.302 0.000 1.101 27 R CA 1.155 57.169 56.100 -0.144 0.000 0.995 27 R CB -0.762 29.392 30.300 -0.243 0.000 0.870 27 R HN 0.416 nan 8.270 nan 0.000 0.463 28 Y N 1.192 121.490 120.300 -0.002 0.000 2.519 28 Y HA 0.007 4.558 4.550 0.001 0.000 0.287 28 Y C 1.753 177.595 175.900 -0.096 0.000 1.128 28 Y CA 0.634 58.707 58.100 -0.044 0.000 1.282 28 Y CB -0.231 38.189 38.460 -0.067 0.000 1.027 28 Y HN 0.156 nan 8.280 nan 0.000 0.551 29 D N -0.452 119.944 120.400 -0.007 0.000 2.218 29 D HA -0.176 4.464 4.640 0.001 0.000 0.204 29 D C 0.746 176.786 176.300 -0.435 0.000 0.976 29 D CA 1.347 55.242 54.000 -0.176 0.000 0.853 29 D CB -0.173 40.545 40.800 -0.136 0.000 0.939 29 D HN 0.256 nan 8.370 nan 0.000 0.481 30 F N -0.454 119.387 119.950 -0.182 0.000 2.735 30 F HA 0.355 4.882 4.527 0.001 0.000 0.304 30 F C 1.574 177.131 175.800 -0.405 0.000 1.119 30 F CA -0.340 57.423 58.000 -0.394 0.000 1.280 30 F CB 0.031 38.633 39.000 -0.663 0.000 0.994 30 F HN -0.100 nan 8.300 nan 0.000 0.520 31 M N 0.787 120.305 119.600 -0.136 0.000 2.067 31 M HA -0.123 4.358 4.480 0.001 0.000 0.260 31 M C -0.714 175.463 176.300 -0.205 0.000 1.069 31 M CA 2.340 57.559 55.300 -0.135 0.000 1.117 31 M CB -0.908 31.686 32.600 -0.011 0.000 1.334 31 M HN -0.093 nan 8.290 nan 0.000 0.407 32 P HA -0.130 nan 4.420 nan 0.000 0.218 32 P C 1.443 178.593 177.300 -0.249 0.000 1.148 32 P CA 1.215 64.192 63.100 -0.206 0.000 0.822 32 P CB -0.048 31.532 31.700 -0.199 0.000 0.784 33 V N -0.004 119.723 119.914 -0.311 0.000 2.302 33 V HA -0.185 3.936 4.120 0.001 0.000 0.243 33 V C 2.472 178.271 176.094 -0.493 0.000 1.036 33 V CA 1.974 64.069 62.300 -0.341 0.000 1.020 33 V CB -1.736 29.890 31.823 -0.329 0.000 0.657 33 V HN 0.078 nan 8.190 nan 0.000 0.453 34 A N -0.188 122.217 122.820 -0.691 0.000 1.896 34 A HA -0.357 3.964 4.320 0.001 0.000 0.220 34 A C 2.194 179.337 177.584 -0.735 0.000 1.206 34 A CA 2.609 54.012 52.037 -1.057 0.000 0.647 34 A CB -0.647 17.890 19.000 -0.772 0.000 0.828 34 A HN 0.622 nan 8.150 nan 0.000 0.455 35 E N -0.881 119.073 120.200 -0.410 0.000 2.047 35 E HA -0.012 4.338 4.350 0.001 0.000 0.191 35 E C 2.400 178.874 176.600 -0.210 0.000 0.987 35 E CA 0.857 57.105 56.400 -0.253 0.000 0.799 35 E CB -0.303 29.297 29.700 -0.167 0.000 0.752 35 E HN 0.594 nan 8.360 nan 0.000 0.449 36 A N 1.113 123.811 122.820 -0.203 0.000 1.884 36 A HA -0.254 4.066 4.320 0.001 0.000 0.219 36 A C 2.176 179.673 177.584 -0.144 0.000 1.197 36 A CA 1.543 53.489 52.037 -0.151 0.000 0.637 36 A CB -0.969 17.948 19.000 -0.139 0.000 0.827 36 A HN 0.252 nan 8.150 nan 0.000 0.450 37 L N -1.082 120.015 121.223 -0.209 0.000 2.191 37 L HA -0.225 4.115 4.340 0.001 0.000 0.212 37 L C 2.664 179.498 176.870 -0.059 0.000 1.103 37 L CA 1.385 56.150 54.840 -0.125 0.000 0.769 37 L CB -0.349 41.633 42.059 -0.127 0.000 0.908 37 L HN 0.531 nan 8.230 nan 0.000 0.438 38 Q N -0.652 119.072 119.800 -0.125 0.000 2.451 38 Q HA -0.126 4.214 4.340 0.001 0.000 0.206 38 Q C 1.638 177.627 176.000 -0.017 0.000 0.947 38 Q CA 0.331 56.121 55.803 -0.021 0.000 0.937 38 Q CB 0.207 28.923 28.738 -0.037 0.000 1.025 38 Q HN 0.512 nan 8.270 nan 0.000 0.511 39 E N -0.112 120.063 120.200 -0.041 0.000 2.268 39 E HA -0.136 4.215 4.350 0.001 0.000 0.195 39 E C 1.566 178.157 176.600 -0.015 0.000 0.995 39 E CA 1.434 57.816 56.400 -0.029 0.000 0.836 39 E CB 0.275 29.952 29.700 -0.038 0.000 0.763 39 E HN 0.291 nan 8.360 nan 0.000 0.491 40 S N -0.666 115.028 115.700 -0.010 0.000 2.619 40 S HA 0.149 4.620 4.470 0.001 0.000 0.238 40 S C 0.700 175.306 174.600 0.009 0.000 1.068 40 S CA -0.432 57.763 58.200 -0.007 0.000 0.926 40 S CB 0.166 63.350 63.200 -0.027 0.000 0.864 40 S HN -0.017 nan 8.310 nan 0.000 0.493 41 L N 3.100 124.344 121.223 0.035 0.000 2.401 41 L HA 0.330 4.671 4.340 0.001 0.000 0.283 41 L C 0.572 177.481 176.870 0.065 0.000 1.151 41 L CA -0.487 54.387 54.840 0.055 0.000 0.942 41 L CB 0.323 42.446 42.059 0.106 0.000 1.283 41 L HN 0.116 nan 8.230 nan 0.000 0.442 42 L N 2.126 123.372 121.223 0.038 0.000 2.313 42 L HA -0.028 4.313 4.340 0.001 0.000 0.214 42 L C 2.000 178.895 176.870 0.041 0.000 1.119 42 L CA 1.488 56.348 54.840 0.034 0.000 0.809 42 L CB -0.457 41.613 42.059 0.020 0.000 0.933 42 L HN 0.787 nan 8.230 nan 0.000 0.449 43 T N -5.574 109.004 114.554 0.040 0.000 3.288 43 T HA 0.196 4.547 4.350 0.001 0.000 0.293 43 T C 0.397 175.122 174.700 0.041 0.000 1.008 43 T CA -0.313 61.809 62.100 0.037 0.000 0.929 43 T CB -0.293 68.590 68.868 0.025 0.000 1.152 43 T HN -0.011 nan 8.240 nan 0.000 0.517 44 T N 2.647 117.238 114.554 0.062 0.000 2.749 44 T HA 0.473 4.823 4.350 0.001 0.000 0.287 44 T C -0.197 174.566 174.700 0.105 0.000 0.970 44 T CA -0.688 61.435 62.100 0.038 0.000 0.980 44 T CB 1.702 70.569 68.868 -0.000 0.000 0.924 44 T HN 0.382 nan 8.240 nan 0.000 0.456 45 R N 2.558 123.083 120.500 0.040 0.000 2.410 45 R HA 0.458 4.799 4.340 0.001 0.000 0.288 45 R C -1.325 175.011 176.300 0.061 0.000 1.051 45 R CA -0.386 55.772 56.100 0.097 0.000 1.021 45 R CB 0.437 30.768 30.300 0.052 0.000 1.032 45 R HN 0.474 nan 8.270 nan 0.000 0.481 46 F N 3.410 123.394 119.950 0.056 0.000 2.449 46 F HA 0.339 4.867 4.527 0.001 0.000 0.342 46 F C -0.504 175.337 175.800 0.067 0.000 1.127 46 F CA -0.623 57.423 58.000 0.077 0.000 0.975 46 F CB 2.123 41.156 39.000 0.056 0.000 1.146 46 F HN 0.128 nan 8.300 nan 0.000 0.444 47 V N 5.537 125.579 119.914 0.213 0.000 2.417 47 V HA 0.380 4.500 4.120 0.001 0.000 0.291 47 V C -0.687 175.521 176.094 0.191 0.000 1.024 47 V CA -0.650 61.741 62.300 0.152 0.000 0.861 47 V CB 1.666 33.536 31.823 0.080 0.000 0.985 47 V HN 0.388 nan 8.190 nan 0.000 0.436 48 L N 8.425 129.744 121.223 0.160 0.000 2.445 48 L HA 0.470 4.810 4.340 0.001 0.000 0.252 48 L C -2.170 174.802 176.870 0.170 0.000 1.105 48 L CA -1.769 53.181 54.840 0.183 0.000 0.943 48 L CB 1.398 43.526 42.059 0.116 0.000 1.277 48 L HN 0.428 nan 8.230 nan 0.000 0.465 49 P HA 0.049 nan 4.420 nan 0.000 0.272 49 P C -0.895 176.624 177.300 0.365 0.000 1.223 49 P CA -0.350 62.901 63.100 0.251 0.000 0.784 49 P CB 0.993 32.859 31.700 0.277 0.000 0.923 50 Q N 1.107 121.074 119.800 0.280 0.000 2.316 50 Q HA 0.568 4.909 4.340 0.001 0.000 0.264 50 Q C -0.703 175.311 176.000 0.023 0.000 0.987 50 Q CA -0.882 55.097 55.803 0.292 0.000 0.852 50 Q CB 1.358 30.168 28.738 0.119 0.000 1.287 50 Q HN 0.538 nan 8.270 nan 0.000 0.448 51 A N 4.921 127.526 122.820 -0.360 0.000 2.425 51 A HA 0.419 4.740 4.320 0.001 0.000 0.242 51 A C -2.288 175.029 177.584 -0.444 0.000 1.077 51 A CA -1.113 50.222 52.037 -1.171 0.000 0.781 51 A CB -0.298 17.616 19.000 -1.811 0.000 1.020 51 A HN 0.639 nan 8.150 nan 0.000 0.494 52 P HA 0.118 nan 4.420 nan 0.000 0.266 52 P C -0.298 176.917 177.300 -0.142 0.000 1.195 52 P CA 0.308 63.312 63.100 -0.160 0.000 0.768 52 P CB 0.247 31.890 31.700 -0.095 0.000 0.838 53 T N 5.153 119.658 114.554 -0.082 0.000 2.738 53 T HA 0.280 4.630 4.350 0.001 0.000 0.293 53 T C 0.387 175.060 174.700 -0.045 0.000 0.913 53 T CA -0.117 61.949 62.100 -0.058 0.000 1.103 53 T CB -0.383 68.462 68.868 -0.038 0.000 0.880 53 T HN 0.451 nan 8.240 nan 0.000 0.526 54 R N 2.569 123.046 120.500 -0.039 0.000 2.774 54 R HA 0.510 4.851 4.340 0.001 0.000 0.272 54 R C -3.578 172.721 176.300 -0.002 0.000 1.000 54 R CA -2.605 53.482 56.100 -0.021 0.000 0.906 54 R CB 0.597 30.886 30.300 -0.018 0.000 1.227 54 R HN 0.179 nan 8.270 nan 0.000 0.468 55 P HA -0.022 nan 4.420 nan 0.000 0.264 55 P C -0.753 176.573 177.300 0.042 0.000 1.183 55 P CA -0.101 63.013 63.100 0.024 0.000 0.763 55 P CB 0.521 32.231 31.700 0.017 0.000 0.807 56 V N 3.853 123.807 119.914 0.066 0.000 2.444 56 V HA 0.128 4.249 4.120 0.001 0.000 0.294 56 V C 1.235 177.371 176.094 0.070 0.000 1.022 56 V CA -0.071 62.267 62.300 0.064 0.000 0.850 56 V CB 1.333 33.195 31.823 0.065 0.000 0.992 56 V HN 0.532 nan 8.190 nan 0.000 0.426 57 T N 4.617 119.209 114.554 0.064 0.000 2.857 57 T HA -0.089 4.261 4.350 0.001 0.000 0.266 57 T C 1.761 176.494 174.700 0.056 0.000 1.048 57 T CA 1.900 64.037 62.100 0.060 0.000 1.139 57 T CB -0.185 68.719 68.868 0.059 0.000 0.874 57 T HN 0.790 nan 8.240 nan 0.000 0.455 58 I N -0.526 120.076 120.570 0.054 0.000 2.916 58 I HA 0.039 4.209 4.170 0.001 0.000 0.267 58 I C 1.226 177.365 176.117 0.037 0.000 1.263 58 I CA 1.124 62.450 61.300 0.043 0.000 1.471 58 I CB -0.337 37.687 38.000 0.040 0.000 1.089 58 I HN -0.017 nan 8.210 nan 0.000 0.468 59 N N 1.360 120.090 118.700 0.049 0.000 2.238 59 N HA 0.202 4.942 4.740 0.001 0.000 0.222 59 N C 1.108 176.672 175.510 0.090 0.000 1.133 59 N CA 0.780 53.858 53.050 0.047 0.000 0.854 59 N CB 1.059 39.574 38.487 0.047 0.000 1.041 59 N HN 0.576 nan 8.380 nan 0.000 0.510 60 G N 0.065 108.912 108.800 0.079 0.000 2.137 60 G HA2 -0.203 3.758 3.960 0.001 0.000 0.237 60 G HA3 -0.203 3.758 3.960 0.001 0.000 0.237 60 G C 0.843 175.798 174.900 0.091 0.000 1.002 60 G CA 0.344 45.494 45.100 0.082 0.000 0.702 60 G HN 0.695 nan 8.290 nan 0.000 0.515 61 G N -1.709 107.144 108.800 0.089 0.000 2.162 61 G HA2 -0.236 3.724 3.960 0.001 0.000 0.260 61 G HA3 -0.236 3.724 3.960 0.001 0.000 0.260 61 G C 0.430 175.378 174.900 0.081 0.000 0.976 61 G CA 0.707 45.847 45.100 0.068 0.000 0.655 61 G HN 1.833 nan 8.290 nan 0.000 0.533 62 Y N 2.257 122.559 120.300 0.004 0.000 2.721 62 Y HA 0.332 4.882 4.550 0.001 0.000 0.329 62 Y C 0.993 176.890 175.900 -0.005 0.000 1.211 62 Y CA 0.475 58.575 58.100 0.000 0.000 1.512 62 Y CB 0.427 38.888 38.460 0.001 0.000 1.249 62 Y HN 0.378 nan 8.280 nan 0.000 0.549 63 E N 7.940 128.075 120.200 -0.107 0.000 2.223 63 E HA 0.312 4.663 4.350 0.001 0.000 0.282 63 E C -0.618 176.022 176.600 0.067 0.000 1.046 63 E CA -0.194 56.186 56.400 -0.034 0.000 0.857 63 E CB 0.555 30.190 29.700 -0.109 0.000 1.055 63 E HN 0.605 nan 8.360 nan 0.000 0.409 64 M N 0.538 120.186 119.600 0.081 0.000 2.644 64 M HA 0.485 4.965 4.480 0.001 0.000 0.273 64 M C -2.889 173.407 176.300 -0.007 0.000 1.253 64 M CA -2.828 52.517 55.300 0.075 0.000 0.852 64 M CB 1.611 34.290 32.600 0.131 0.000 1.708 64 M HN -0.059 nan 8.290 nan 0.000 0.471 65 P HA 0.041 nan 4.420 nan 0.000 0.256 65 P C -0.944 176.285 177.300 -0.119 0.000 1.173 65 P CA 0.657 63.705 63.100 -0.088 0.000 0.768 65 P CB 0.336 31.992 31.700 -0.073 0.000 0.758 66 S N 2.353 117.893 115.700 -0.267 0.000 2.575 66 S HA 0.329 4.800 4.470 0.001 0.000 0.278 66 S C 0.041 174.348 174.600 -0.487 0.000 1.139 66 S CA -0.601 57.418 58.200 -0.302 0.000 0.954 66 S CB 0.454 63.566 63.200 -0.147 0.000 1.054 66 S HN 0.348 nan 8.310 nan 0.000 0.483 67 W N 3.484 124.690 121.300 -0.156 0.000 2.518 67 W HA 0.187 4.848 4.660 0.001 0.000 0.273 67 W C 0.285 176.785 176.519 -0.031 0.000 1.247 67 W CA 0.084 57.358 57.345 -0.118 0.000 1.288 67 W CB 0.156 29.543 29.460 -0.121 0.000 1.107 67 W HN 0.759 nan 8.180 nan 0.000 0.586 68 Y N -3.748 116.663 120.300 0.186 0.000 2.687 68 Y HA 0.280 4.831 4.550 0.001 0.000 0.338 68 Y C -1.145 174.814 175.900 0.098 0.000 1.189 68 Y CA -2.348 55.823 58.100 0.118 0.000 1.097 68 Y CB -0.032 38.494 38.460 0.109 0.000 1.342 68 Y HN -0.395 nan 8.280 nan 0.000 0.461 69 D N 1.435 121.973 120.400 0.230 0.000 2.389 69 D HA 0.352 4.993 4.640 0.001 0.000 0.247 69 D C -0.833 175.610 176.300 0.238 0.000 1.128 69 D CA 0.475 54.570 54.000 0.159 0.000 0.884 69 D CB 0.798 41.674 40.800 0.126 0.000 1.194 69 D HN 0.551 nan 8.370 nan 0.000 0.441 70 I N 3.646 124.311 120.570 0.159 0.000 2.377 70 I HA 0.227 4.398 4.170 0.001 0.000 0.293 70 I C 1.451 177.636 176.117 0.114 0.000 0.987 70 I CA -0.271 61.131 61.300 0.169 0.000 1.185 70 I CB 1.801 39.887 38.000 0.144 0.000 1.341 70 I HN 0.321 nan 8.210 nan 0.000 0.455 71 K N 3.988 124.451 120.400 0.106 0.000 2.367 71 K HA 0.551 4.871 4.320 0.001 0.000 0.198 71 K C 0.147 176.784 176.600 0.062 0.000 1.132 71 K CA 0.119 56.453 56.287 0.078 0.000 0.941 71 K CB 0.817 33.362 32.500 0.074 0.000 1.052 71 K HN 0.641 nan 8.250 nan 0.000 0.507 72 A N 0.437 123.296 122.820 0.064 0.000 2.498 72 A HA 0.486 4.806 4.320 0.001 0.000 0.298 72 A C 0.274 177.888 177.584 0.049 0.000 1.075 72 A CA -0.619 51.447 52.037 0.049 0.000 0.714 72 A CB 1.380 20.405 19.000 0.042 0.000 1.299 72 A HN -0.090 nan 8.150 nan 0.000 0.407 73 M N 0.143 119.763 119.600 0.034 0.000 2.325 73 M HA 0.167 4.647 4.480 0.001 0.000 0.265 73 M C 0.250 176.559 176.300 0.015 0.000 1.094 73 M CA 1.209 56.523 55.300 0.022 0.000 1.161 73 M CB -0.073 32.533 32.600 0.010 0.000 1.358 73 M HN 0.631 nan 8.290 nan 0.000 0.446 74 S N -0.846 114.863 115.700 0.016 0.000 2.537 74 S HA 0.404 4.874 4.470 0.001 0.000 0.271 74 S C -1.799 172.811 174.600 0.015 0.000 1.148 74 S CA -0.976 57.231 58.200 0.012 0.000 0.868 74 S CB 2.107 65.310 63.200 0.004 0.000 1.115 74 S HN 0.105 nan 8.310 nan 0.000 0.461 75 P HA 0.242 nan 4.420 nan 0.000 0.206 75 P C 0.150 177.460 177.300 0.016 0.000 1.212 75 P CA 0.394 63.502 63.100 0.012 0.000 0.919 75 P CB -0.661 31.046 31.700 0.012 0.000 0.755 76 A N 2.272 125.106 122.820 0.023 0.000 2.468 76 A HA -0.108 4.213 4.320 0.001 0.000 0.295 76 A C 0.812 178.420 177.584 0.040 0.000 0.906 76 A CA 0.251 52.308 52.037 0.033 0.000 1.156 76 A CB -0.684 18.337 19.000 0.035 0.000 0.738 76 A HN 0.401 nan 8.150 nan 0.000 0.393 77 R N 3.257 123.786 120.500 0.049 0.000 2.429 77 R HA 0.288 4.629 4.340 0.001 0.000 0.302 77 R C -0.319 176.043 176.300 0.104 0.000 1.268 77 R CA 0.328 56.471 56.100 0.071 0.000 1.090 77 R CB -0.122 30.215 30.300 0.062 0.000 1.102 77 R HN 0.431 nan 8.270 nan 0.000 0.522 78 S N 4.850 120.605 115.700 0.093 0.000 2.442 78 S HA 0.606 5.077 4.470 0.001 0.000 0.297 78 S C 0.190 174.861 174.600 0.117 0.000 1.131 78 S CA -0.885 57.369 58.200 0.090 0.000 1.092 78 S CB 0.348 63.588 63.200 0.067 0.000 0.998 78 S HN 0.652 nan 8.310 nan 0.000 0.478 79 I N 1.442 122.079 120.570 0.111 0.000 3.145 79 I HA 0.669 4.839 4.170 0.001 0.000 0.313 79 I C -0.327 175.850 176.117 0.100 0.000 1.122 79 I CA -0.937 60.457 61.300 0.157 0.000 0.987 79 I CB 1.998 40.097 38.000 0.166 0.000 1.236 79 I HN 0.480 nan 8.210 nan 0.000 0.453 80 S N 2.345 118.140 115.700 0.159 0.000 2.422 80 S HA 0.268 4.739 4.470 0.001 0.000 0.283 80 S C 0.437 175.053 174.600 0.026 0.000 1.163 80 S CA -0.590 57.672 58.200 0.103 0.000 1.054 80 S CB 0.501 63.785 63.200 0.140 0.000 0.967 80 S HN 0.652 nan 8.310 nan 0.000 0.499 81 L N 5.357 126.565 121.223 -0.025 0.000 2.209 81 L HA 0.248 4.588 4.340 0.001 0.000 0.207 81 L C 2.240 179.072 176.870 -0.062 0.000 1.094 81 L CA 1.544 56.330 54.840 -0.091 0.000 0.790 81 L CB -0.612 41.406 42.059 -0.068 0.000 0.932 81 L HN 0.834 nan 8.230 nan 0.000 0.447 82 E N 0.012 120.207 120.200 -0.008 0.000 2.051 82 E HA -0.262 4.088 4.350 0.001 0.000 0.192 82 E C 1.865 178.484 176.600 0.031 0.000 0.991 82 E CA 1.702 58.108 56.400 0.009 0.000 0.799 82 E CB -0.013 29.702 29.700 0.025 0.000 0.748 82 E HN 0.664 nan 8.360 nan 0.000 0.449 83 E N 0.618 120.861 120.200 0.070 0.000 2.110 83 E HA -0.173 4.177 4.350 0.001 0.000 0.193 83 E C 2.347 179.040 176.600 0.155 0.000 0.988 83 E CA 0.671 57.145 56.400 0.124 0.000 0.804 83 E CB -0.170 29.635 29.700 0.174 0.000 0.745 83 E HN 0.288 nan 8.360 nan 0.000 0.458 84 L N 1.168 122.456 121.223 0.107 0.000 2.127 84 L HA -0.208 4.132 4.340 0.001 0.000 0.211 84 L C 1.908 178.726 176.870 -0.086 0.000 1.089 84 L CA 1.453 56.311 54.840 0.030 0.000 0.757 84 L CB 0.015 41.882 42.059 -0.320 0.000 0.899 84 L HN 0.107 nan 8.230 nan 0.000 0.434 85 E N -1.298 118.834 120.200 -0.114 0.000 2.250 85 E HA -0.105 4.245 4.350 0.001 0.000 0.192 85 E C 2.177 178.779 176.600 0.003 0.000 0.986 85 E CA 0.693 57.010 56.400 -0.138 0.000 0.849 85 E CB 0.245 29.885 29.700 -0.100 0.000 0.797 85 E HN 0.362 nan 8.360 nan 0.000 0.482 86 V N 1.171 121.112 119.914 0.046 0.000 2.358 86 V HA -0.221 3.900 4.120 0.001 0.000 0.246 86 V C 2.186 178.354 176.094 0.124 0.000 1.047 86 V CA 1.774 64.124 62.300 0.083 0.000 1.035 86 V CB -0.249 31.625 31.823 0.085 0.000 0.658 86 V HN 0.198 nan 8.190 nan 0.000 0.452 87 S N 0.446 116.252 115.700 0.177 0.000 2.382 87 S HA -0.159 4.311 4.470 0.001 0.000 0.228 87 S C 2.201 176.864 174.600 0.105 0.000 1.027 87 S CA 1.358 59.710 58.200 0.253 0.000 0.991 87 S CB -0.461 63.012 63.200 0.456 0.000 0.823 87 S HN 0.651 nan 8.310 nan 0.000 0.469 88 A N 1.673 124.529 122.820 0.060 0.000 1.930 88 A HA -0.111 4.209 4.320 0.001 0.000 0.217 88 A C 2.013 179.649 177.584 0.087 0.000 1.175 88 A CA 1.929 54.003 52.037 0.063 0.000 0.627 88 A CB -0.480 18.618 19.000 0.164 0.000 0.815 88 A HN 0.416 nan 8.150 nan 0.000 0.443 89 K N -0.184 120.275 120.400 0.097 0.000 2.026 89 K HA -0.050 4.270 4.320 0.001 0.000 0.208 89 K C 1.956 178.609 176.600 0.088 0.000 1.048 89 K CA 1.969 58.315 56.287 0.099 0.000 0.929 89 K CB -0.397 32.157 32.500 0.091 0.000 0.713 89 K HN 0.471 nan 8.250 nan 0.000 0.439 90 M N -0.087 119.571 119.600 0.098 0.000 2.149 90 M HA -0.160 4.320 4.480 0.001 0.000 0.261 90 M C 1.980 178.317 176.300 0.062 0.000 1.064 90 M CA 1.274 56.635 55.300 0.101 0.000 1.102 90 M CB -0.176 32.521 32.600 0.162 0.000 1.369 90 M HN -0.018 nan 8.290 nan 0.000 0.408 91 V N -0.384 119.541 119.914 0.018 0.000 2.453 91 V HA -0.197 3.924 4.120 0.001 0.000 0.247 91 V C 2.338 178.395 176.094 -0.061 0.000 1.048 91 V CA 2.011 64.275 62.300 -0.060 0.000 1.049 91 V CB -0.906 30.826 31.823 -0.152 0.000 0.672 91 V HN 0.467 nan 8.190 nan 0.000 0.457 92 T N -0.049 114.507 114.554 0.003 0.000 2.684 92 T HA -0.221 4.130 4.350 0.001 0.000 0.267 92 T C 1.643 176.388 174.700 0.074 0.000 1.036 92 T CA 1.929 64.068 62.100 0.065 0.000 1.148 92 T CB -0.395 68.588 68.868 0.191 0.000 0.863 92 T HN 0.483 nan 8.240 nan 0.000 0.436 93 D N 0.828 121.270 120.400 0.071 0.000 2.178 93 D HA -0.003 4.637 4.640 0.001 0.000 0.201 93 D C 2.100 178.419 176.300 0.032 0.000 0.980 93 D CA 0.541 54.581 54.000 0.066 0.000 0.842 93 D CB -0.385 40.453 40.800 0.064 0.000 0.948 93 D HN 0.314 nan 8.370 nan 0.000 0.472 94 L N 0.342 121.567 121.223 0.004 0.000 2.083 94 L HA -0.133 4.208 4.340 0.001 0.000 0.209 94 L C 2.345 179.175 176.870 -0.066 0.000 1.083 94 L CA 0.717 55.545 54.840 -0.020 0.000 0.752 94 L CB -0.196 41.847 42.059 -0.027 0.000 0.899 94 L HN 0.065 nan 8.230 nan 0.000 0.433 95 I N -0.844 119.644 120.570 -0.136 0.000 2.252 95 I HA -0.238 3.932 4.170 0.001 0.000 0.245 95 I C 2.550 178.602 176.117 -0.108 0.000 1.102 95 I CA 0.898 62.048 61.300 -0.250 0.000 1.385 95 I CB -0.274 37.352 38.000 -0.623 0.000 1.064 95 I HN 0.223 nan 8.210 nan 0.000 0.414 96 E N 1.063 121.268 120.200 0.008 0.000 2.077 96 E HA -0.198 4.153 4.350 0.001 0.000 0.193 96 E C 2.322 178.949 176.600 0.045 0.000 0.989 96 E CA 1.543 57.996 56.400 0.089 0.000 0.800 96 E CB -0.314 29.465 29.700 0.132 0.000 0.746 96 E HN 0.478 nan 8.360 nan 0.000 0.452 97 A N 1.096 123.932 122.820 0.026 0.000 2.019 97 A HA -0.181 4.139 4.320 0.001 0.000 0.219 97 A C 2.067 179.656 177.584 0.009 0.000 1.164 97 A CA 1.147 53.197 52.037 0.021 0.000 0.644 97 A CB -0.207 18.805 19.000 0.021 0.000 0.805 97 A HN 0.097 nan 8.150 nan 0.000 0.449 98 Q N -0.024 119.770 119.800 -0.010 0.000 2.096 98 Q HA -0.073 4.268 4.340 0.001 0.000 0.197 98 Q C 1.907 177.901 176.000 -0.009 0.000 0.964 98 Q CA 1.435 57.228 55.803 -0.016 0.000 0.838 98 Q CB -0.335 28.376 28.738 -0.045 0.000 0.906 98 Q HN 0.730 nan 8.270 nan 0.000 0.444 99 K N 0.558 120.954 120.400 -0.006 0.000 2.044 99 K HA -0.138 4.182 4.320 0.001 0.000 0.210 99 K C 2.083 178.694 176.600 0.020 0.000 1.049 99 K CA 1.321 57.616 56.287 0.014 0.000 0.927 99 K CB -0.163 32.364 32.500 0.045 0.000 0.713 99 K HN 0.110 nan 8.250 nan 0.000 0.443 100 R N 0.277 120.791 120.500 0.024 0.000 2.200 100 R HA -0.112 4.228 4.340 0.001 0.000 0.234 100 R C 2.210 178.521 176.300 0.018 0.000 1.127 100 R CA 1.673 57.786 56.100 0.022 0.000 0.989 100 R CB -0.597 29.718 30.300 0.024 0.000 0.869 100 R HN 0.425 nan 8.270 nan 0.000 0.459 101 T N -3.225 111.338 114.554 0.015 0.000 3.148 101 T HA 0.162 4.513 4.350 0.001 0.000 0.253 101 T C 1.303 176.011 174.700 0.013 0.000 1.134 101 T CA 0.648 62.757 62.100 0.014 0.000 1.051 101 T CB 0.614 69.490 68.868 0.015 0.000 0.959 101 T HN 0.414 nan 8.240 nan 0.000 0.525 102 G N 1.145 109.952 108.800 0.012 0.000 2.176 102 G HA2 -0.149 3.812 3.960 0.001 0.000 0.232 102 G HA3 -0.149 3.812 3.960 0.001 0.000 0.232 102 G C -0.084 174.821 174.900 0.009 0.000 0.986 102 G CA -0.160 44.947 45.100 0.012 0.000 0.643 102 G HN 0.530 nan 8.290 nan 0.000 0.522 103 I N 1.777 122.351 120.570 0.006 0.000 2.529 103 I HA 0.263 4.434 4.170 0.001 0.000 0.284 103 I C 0.520 176.636 176.117 -0.003 0.000 1.082 103 I CA -1.031 60.270 61.300 0.001 0.000 1.406 103 I CB 0.888 38.884 38.000 -0.007 0.000 1.405 103 I HN 0.127 nan 8.210 nan 0.000 0.548 104 D N 4.391 124.789 120.400 -0.003 0.000 2.350 104 D HA 0.185 4.826 4.640 0.001 0.000 0.249 104 D C 0.776 177.059 176.300 -0.029 0.000 1.119 104 D CA -0.102 53.895 54.000 -0.005 0.000 0.886 104 D CB 1.835 42.634 40.800 -0.002 0.000 1.195 104 D HN 0.651 nan 8.370 nan 0.000 0.437 105 A N 2.777 125.588 122.820 -0.015 0.000 2.019 105 A HA -0.162 4.158 4.320 0.001 0.000 0.219 105 A C 2.013 179.535 177.584 -0.104 0.000 1.164 105 A CA 1.634 53.647 52.037 -0.040 0.000 0.644 105 A CB -0.449 18.603 19.000 0.086 0.000 0.805 105 A HN 0.630 nan 8.150 nan 0.000 0.449 106 S N -0.657 115.000 115.700 -0.071 0.000 2.537 106 S HA -0.050 4.420 4.470 0.001 0.000 0.240 106 S C 1.220 175.712 174.600 -0.182 0.000 0.981 106 S CA 0.929 59.061 58.200 -0.114 0.000 0.948 106 S CB -0.235 62.934 63.200 -0.052 0.000 0.759 106 S HN 0.634 nan 8.310 nan 0.000 0.531 107 R N 0.159 120.568 120.500 -0.152 0.000 2.629 107 R HA 0.467 4.808 4.340 0.001 0.000 0.408 107 R C -0.762 175.485 176.300 -0.089 0.000 1.057 107 R CA -0.126 55.947 56.100 -0.044 0.000 1.119 107 R CB 0.449 30.790 30.300 0.069 0.000 1.403 107 R HN 0.398 nan 8.270 nan 0.000 0.576 108 I N 1.490 121.854 120.570 -0.342 0.000 2.336 108 I HA 0.334 4.504 4.170 0.001 0.000 0.292 108 I C -0.588 175.140 176.117 -0.647 0.000 0.991 108 I CA -0.641 60.470 61.300 -0.314 0.000 1.227 108 I CB 0.897 38.716 38.000 -0.301 0.000 1.366 108 I HN -0.149 nan 8.210 nan 0.000 0.466 109 F N 6.151 125.992 119.950 -0.182 0.000 2.492 109 F HA 0.541 5.068 4.527 0.001 0.000 0.327 109 F C -0.334 175.329 175.800 -0.229 0.000 1.079 109 F CA -1.002 56.900 58.000 -0.164 0.000 0.967 109 F CB 1.188 40.131 39.000 -0.095 0.000 1.169 109 F HN 0.108 nan 8.300 nan 0.000 0.472 110 L N 2.317 123.450 121.223 -0.150 0.000 2.313 110 L HA 0.805 5.145 4.340 0.001 0.000 0.283 110 L C -0.226 176.448 176.870 -0.327 0.000 1.013 110 L CA -0.934 53.755 54.840 -0.251 0.000 0.816 110 L CB 1.009 42.883 42.059 -0.308 0.000 1.236 110 L HN 0.779 nan 8.230 nan 0.000 0.419 111 A N 1.920 124.450 122.820 -0.483 0.000 2.454 111 A HA 1.003 5.323 4.320 0.001 0.000 0.302 111 A C -0.414 176.635 177.584 -0.892 0.000 1.079 111 A CA -0.134 51.393 52.037 -0.851 0.000 0.731 111 A CB 1.987 20.097 19.000 -1.484 0.000 1.299 111 A HN 0.781 nan 8.150 nan 0.000 0.413 112 G N -0.301 108.002 108.800 -0.827 0.000 2.761 112 G HA2 0.523 4.483 3.960 0.001 0.000 0.296 112 G HA3 0.523 4.483 3.960 0.001 0.000 0.296 112 G C -1.712 173.039 174.900 -0.248 0.000 1.416 112 G CA -0.397 44.407 45.100 -0.494 0.000 1.105 112 G HN 0.915 nan 8.290 nan 0.000 0.565 113 F N 3.229 123.065 119.950 -0.191 0.000 2.436 113 F HA 0.651 5.179 4.527 0.001 0.000 0.340 113 F C 1.195 177.067 175.800 0.119 0.000 1.113 113 F CA 0.866 58.868 58.000 0.005 0.000 1.022 113 F CB 1.999 41.127 39.000 0.213 0.000 1.128 113 F HN 0.974 nan 8.300 nan 0.000 0.466 114 S N 2.925 118.370 115.700 -0.426 0.000 4.137 114 S HA -0.438 4.033 4.470 0.001 0.000 0.541 114 S C 1.728 176.410 174.600 0.137 0.000 1.855 114 S CA 2.015 60.145 58.200 -0.116 0.000 4.197 114 S CB -1.537 61.633 63.200 -0.051 0.000 0.627 114 S HN 0.941 nan 8.310 nan 0.000 0.490 115 Q N 0.631 120.565 119.800 0.223 0.000 2.152 115 Q HA -0.124 4.216 4.340 0.001 0.000 0.206 115 Q C 2.284 178.397 176.000 0.189 0.000 0.985 115 Q CA 1.874 57.824 55.803 0.246 0.000 0.863 115 Q CB -0.999 27.846 28.738 0.178 0.000 0.904 115 Q HN 0.798 nan 8.270 nan 0.000 0.422 116 G N -0.543 108.318 108.800 0.101 0.000 2.408 116 G HA2 -0.201 3.760 3.960 0.001 0.000 0.217 116 G HA3 -0.201 3.760 3.960 0.001 0.000 0.217 116 G C 1.263 175.986 174.900 -0.296 0.000 1.150 116 G CA 0.736 45.662 45.100 -0.289 0.000 0.776 116 G HN 0.507 nan 8.290 nan 0.000 0.542 117 G N 0.980 109.678 108.800 -0.169 0.000 2.422 117 G HA2 0.100 4.061 3.960 0.001 0.000 0.218 117 G HA3 0.100 4.061 3.960 0.001 0.000 0.218 117 G C 2.008 176.784 174.900 -0.207 0.000 1.140 117 G CA 1.338 46.278 45.100 -0.267 0.000 0.775 117 G HN 0.599 nan 8.290 nan 0.000 0.545 118 A N 0.225 123.031 122.820 -0.024 0.000 1.940 118 A HA 0.025 4.346 4.320 0.001 0.000 0.219 118 A C 2.547 180.117 177.584 -0.022 0.000 1.176 118 A CA 1.902 53.926 52.037 -0.022 0.000 0.631 118 A CB -0.478 18.497 19.000 -0.040 0.000 0.814 118 A HN 0.270 nan 8.150 nan 0.000 0.446 119 V N -0.974 118.901 119.914 -0.065 0.000 2.488 119 V HA -0.145 3.976 4.120 0.001 0.000 0.246 119 V C 2.498 178.525 176.094 -0.112 0.000 1.046 119 V CA 1.548 63.788 62.300 -0.100 0.000 1.053 119 V CB -0.394 31.252 31.823 -0.295 0.000 0.679 119 V HN 0.352 nan 8.190 nan 0.000 0.458 120 V N -0.557 119.216 119.914 -0.235 0.000 2.358 120 V HA -0.211 3.909 4.120 0.001 0.000 0.246 120 V C 2.258 178.287 176.094 -0.107 0.000 1.047 120 V CA 2.029 64.169 62.300 -0.267 0.000 1.035 120 V CB -0.646 30.916 31.823 -0.435 0.000 0.658 120 V HN 0.426 nan 8.190 nan 0.000 0.452 121 F N -0.252 119.706 119.950 0.014 0.000 2.095 121 F HA -0.176 4.352 4.527 0.001 0.000 0.298 121 F C 2.508 178.497 175.800 0.315 0.000 1.104 121 F CA 1.921 60.032 58.000 0.186 0.000 1.232 121 F CB -0.998 37.892 39.000 -0.184 0.000 0.987 121 F HN 0.268 nan 8.300 nan 0.000 0.475 122 H N -0.268 118.974 119.070 0.287 0.000 2.353 122 H HA -0.112 4.444 4.556 0.001 0.000 0.300 122 H C 1.950 177.374 175.328 0.161 0.000 1.090 122 H CA 2.035 58.221 56.048 0.228 0.000 1.327 122 H CB -0.113 29.699 29.762 0.084 0.000 1.383 122 H HN 0.171 nan 8.280 nan 0.000 0.508 123 T N 0.703 115.371 114.554 0.190 0.000 2.708 123 T HA -0.070 4.281 4.350 0.001 0.000 0.266 123 T C 2.219 176.938 174.700 0.032 0.000 1.037 123 T CA 1.342 63.501 62.100 0.099 0.000 1.146 123 T CB -0.465 68.395 68.868 -0.013 0.000 0.865 123 T HN 0.472 nan 8.240 nan 0.000 0.435 124 A N 0.723 123.501 122.820 -0.071 0.000 1.854 124 A HA 0.131 4.451 4.320 0.001 0.000 0.214 124 A C 1.732 179.126 177.584 -0.317 0.000 1.192 124 A CA 1.149 53.000 52.037 -0.309 0.000 0.611 124 A CB -0.664 17.939 19.000 -0.663 0.000 0.832 124 A HN 0.484 nan 8.150 nan 0.000 0.442 125 F N -1.524 118.514 119.950 0.147 0.000 2.721 125 F HA 0.364 4.891 4.527 0.001 0.000 0.301 125 F C 1.613 177.377 175.800 -0.060 0.000 1.096 125 F CA 0.049 58.087 58.000 0.063 0.000 1.308 125 F CB 0.204 39.259 39.000 0.092 0.000 1.086 125 F HN 0.082 nan 8.300 nan 0.000 0.587 126 I N -0.873 119.706 120.570 0.014 0.000 3.136 126 I HA -0.022 4.148 4.170 0.001 0.000 0.262 126 I C 1.682 177.736 176.117 -0.105 0.000 1.132 126 I CA 0.628 61.838 61.300 -0.151 0.000 1.450 126 I CB -0.061 37.654 38.000 -0.475 0.000 1.315 126 I HN -0.043 nan 8.210 nan 0.000 0.460 127 N N -0.301 118.366 118.700 -0.055 0.000 2.220 127 N HA -0.105 4.635 4.740 0.001 0.000 0.182 127 N C 0.538 176.092 175.510 0.072 0.000 1.023 127 N CA 0.255 53.328 53.050 0.039 0.000 0.856 127 N CB 0.064 38.627 38.487 0.127 0.000 0.997 127 N HN 0.224 nan 8.380 nan 0.000 0.429 128 W N 2.385 123.626 121.300 -0.099 0.000 2.253 128 W HA 0.040 4.700 4.660 0.001 0.000 0.322 128 W C 0.198 176.659 176.519 -0.097 0.000 1.342 128 W CA 0.022 57.304 57.345 -0.105 0.000 1.218 128 W CB 1.007 30.378 29.460 -0.149 0.000 1.205 128 W HN 0.201 nan 8.180 nan 0.000 0.551 129 Q N 3.547 122.879 119.800 -0.782 0.000 2.217 129 Q HA 0.179 4.520 4.340 0.001 0.000 0.217 129 Q C 0.850 176.489 176.000 -0.602 0.000 0.844 129 Q CA 0.077 55.553 55.803 -0.546 0.000 0.957 129 Q CB 1.109 29.592 28.738 -0.425 0.000 1.127 129 Q HN 0.609 nan 8.270 nan 0.000 0.503 130 G N 1.391 109.557 108.800 -1.056 0.000 2.606 130 G HA2 0.507 4.467 3.960 0.001 0.000 0.262 130 G HA3 0.507 4.467 3.960 0.001 0.000 0.262 130 G C -2.571 172.416 174.900 0.144 0.000 1.394 130 G CA -1.132 43.769 45.100 -0.332 0.000 1.044 130 G HN -0.036 nan 8.290 nan 0.000 0.553 131 P HA 0.502 nan 4.420 nan 0.000 0.274 131 P C -0.937 176.491 177.300 0.213 0.000 1.231 131 P CA -0.257 62.937 63.100 0.157 0.000 0.790 131 P CB 1.321 33.062 31.700 0.068 0.000 0.951 132 L N 0.692 121.921 121.223 0.009 0.000 2.469 132 L HA 0.593 4.934 4.340 0.001 0.000 0.256 132 L C 1.138 177.818 176.870 -0.315 0.000 1.006 132 L CA -0.109 54.603 54.840 -0.214 0.000 0.832 132 L CB 1.540 43.419 42.059 -0.300 0.000 1.421 132 L HN 0.472 nan 8.230 nan 0.000 0.410 133 G N 0.469 108.895 108.800 -0.624 0.000 2.396 133 G HA2 0.458 4.418 3.960 0.001 0.000 0.214 133 G HA3 0.458 4.418 3.960 0.001 0.000 0.214 133 G C 0.361 174.905 174.900 -0.594 0.000 1.166 133 G CA 0.670 45.194 45.100 -0.960 0.000 0.793 133 G HN 1.149 nan 8.290 nan 0.000 0.533 134 G N -1.765 106.787 108.800 -0.413 0.000 2.429 134 G HA2 0.420 4.381 3.960 0.001 0.000 0.300 134 G HA3 0.420 4.381 3.960 0.001 0.000 0.300 134 G C -1.988 173.018 174.900 0.176 0.000 1.598 134 G CA -0.500 44.757 45.100 0.262 0.000 0.863 134 G HN 0.423 nan 8.290 nan 0.000 0.614 135 V N 1.896 121.939 119.914 0.216 0.000 2.417 135 V HA 0.584 4.705 4.120 0.001 0.000 0.291 135 V C -0.067 175.979 176.094 -0.081 0.000 1.024 135 V CA -0.555 61.760 62.300 0.025 0.000 0.861 135 V CB 1.370 33.244 31.823 0.086 0.000 0.985 135 V HN 0.604 nan 8.190 nan 0.000 0.436 136 I N 4.319 124.739 120.570 -0.250 0.000 2.362 136 I HA 0.721 4.892 4.170 0.001 0.000 0.289 136 I C 0.204 176.062 176.117 -0.432 0.000 0.994 136 I CA -0.283 60.786 61.300 -0.385 0.000 1.158 136 I CB 1.777 39.516 38.000 -0.436 0.000 1.315 136 I HN 0.659 nan 8.210 nan 0.000 0.451 137 A N 7.417 130.044 122.820 -0.321 0.000 2.340 137 A HA 0.778 5.098 4.320 0.001 0.000 0.297 137 A C -1.133 176.382 177.584 -0.114 0.000 1.195 137 A CA -0.404 51.442 52.037 -0.318 0.000 0.769 137 A CB 0.590 19.333 19.000 -0.428 0.000 1.163 137 A HN 0.556 nan 8.150 nan 0.000 0.472 138 L N 1.942 123.101 121.223 -0.107 0.000 2.272 138 L HA 0.435 4.775 4.340 0.001 0.000 0.289 138 L C 0.723 177.545 176.870 -0.080 0.000 1.032 138 L CA 0.510 55.360 54.840 0.017 0.000 0.810 138 L CB 1.302 43.506 42.059 0.241 0.000 1.205 138 L HN 0.841 nan 8.230 nan 0.000 0.422 139 S N 0.960 116.532 115.700 -0.212 0.000 3.524 139 S HA -0.181 4.289 4.470 0.001 0.000 0.377 139 S C 0.168 174.654 174.600 -0.189 0.000 0.949 139 S CA 1.247 59.099 58.200 -0.579 0.000 1.264 139 S CB -1.213 61.614 63.200 -0.622 0.000 0.918 139 S HN 0.887 nan 8.310 nan 0.000 0.517 140 T N -0.261 114.428 114.554 0.225 0.000 2.681 140 T HA 0.795 5.146 4.350 0.001 0.000 0.296 140 T C -1.551 173.537 174.700 0.647 0.000 1.157 140 T CA -0.129 62.204 62.100 0.387 0.000 1.025 140 T CB 1.427 70.406 68.868 0.186 0.000 1.441 140 T HN 0.887 nan 8.240 nan 0.000 0.504 141 Y N -1.550 118.928 120.300 0.296 0.000 2.895 141 Y HA 0.779 5.329 4.550 0.001 0.000 0.339 141 Y C -1.648 174.312 175.900 0.100 0.000 1.363 141 Y CA -1.335 56.879 58.100 0.190 0.000 1.085 141 Y CB 0.799 39.328 38.460 0.115 0.000 1.500 141 Y HN 0.770 nan 8.280 nan 0.000 0.442 142 A N 1.982 124.513 122.820 -0.480 0.000 2.893 142 A HA 0.540 4.861 4.320 0.001 0.000 0.333 142 A C -2.511 174.741 177.584 -0.554 0.000 1.152 142 A CA -1.434 50.161 52.037 -0.738 0.000 0.782 142 A CB 0.186 18.184 19.000 -1.671 0.000 1.108 142 A HN 0.551 nan 8.150 nan 0.000 0.469 143 P HA -0.061 nan 4.420 nan 0.000 0.239 143 P C 0.860 178.078 177.300 -0.138 0.000 1.184 143 P CA 1.402 64.335 63.100 -0.278 0.000 0.760 143 P CB -0.058 31.450 31.700 -0.319 0.000 0.884 144 T N -5.841 108.646 114.554 -0.112 0.000 3.145 144 T HA 0.244 4.595 4.350 0.001 0.000 0.281 144 T C 0.123 174.952 174.700 0.215 0.000 1.003 144 T CA -0.462 61.679 62.100 0.068 0.000 0.901 144 T CB -0.404 68.589 68.868 0.208 0.000 1.112 144 T HN -0.289 nan 8.240 nan 0.000 0.535 145 F N 2.202 122.034 119.950 -0.197 0.000 2.384 145 F HA 0.783 5.310 4.527 0.001 0.000 0.338 145 F C 1.147 176.702 175.800 -0.408 0.000 1.103 145 F CA -1.069 56.695 58.000 -0.394 0.000 1.157 145 F CB 1.144 39.789 39.000 -0.592 0.000 1.167 145 F HN 0.377 nan 8.300 nan 0.000 0.529 146 G N 1.629 110.248 108.800 -0.300 0.000 2.619 146 G HA2 0.198 4.159 3.960 0.001 0.000 0.305 146 G HA3 0.198 4.159 3.960 0.001 0.000 0.305 146 G C -0.305 174.539 174.900 -0.094 0.000 1.330 146 G CA -0.696 44.304 45.100 -0.167 0.000 0.789 146 G HN 0.318 nan 8.290 nan 0.000 0.487 147 D N 0.050 120.506 120.400 0.093 0.000 2.315 147 D HA -0.079 4.562 4.640 0.001 0.000 0.211 147 D C 1.652 177.944 176.300 -0.013 0.000 0.977 147 D CA 0.984 55.026 54.000 0.070 0.000 0.894 147 D CB 0.389 41.222 40.800 0.054 0.000 0.910 147 D HN 0.499 nan 8.370 nan 0.000 0.490 148 E N -0.116 120.058 120.200 -0.044 0.000 2.474 148 E HA 0.012 4.363 4.350 0.001 0.000 0.194 148 E C 0.754 177.295 176.600 -0.097 0.000 1.041 148 E CA -0.317 56.048 56.400 -0.058 0.000 0.874 148 E CB 0.323 29.997 29.700 -0.043 0.000 0.914 148 E HN 0.228 nan 8.360 nan 0.000 0.498 149 L N 2.700 123.828 121.223 -0.158 0.000 2.462 149 L HA 0.012 4.353 4.340 0.001 0.000 0.272 149 L C -0.182 176.572 176.870 -0.193 0.000 1.166 149 L CA 0.462 55.162 54.840 -0.233 0.000 0.880 149 L CB 0.319 42.114 42.059 -0.441 0.000 1.142 149 L HN -0.106 nan 8.230 nan 0.000 0.473 150 E N 6.095 126.199 120.200 -0.159 0.000 2.248 150 E HA 0.442 4.793 4.350 0.001 0.000 0.267 150 E C -1.279 175.252 176.600 -0.115 0.000 0.877 150 E CA -0.839 55.488 56.400 -0.122 0.000 0.759 150 E CB 2.045 31.695 29.700 -0.084 0.000 1.182 150 E HN 0.521 nan 8.360 nan 0.000 0.418 151 L N 1.982 123.149 121.223 -0.093 0.000 2.309 151 L HA 0.308 4.648 4.340 0.001 0.000 0.282 151 L C 0.783 177.634 176.870 -0.031 0.000 1.036 151 L CA -0.795 54.018 54.840 -0.046 0.000 0.806 151 L CB 1.503 43.549 42.059 -0.022 0.000 1.220 151 L HN 0.642 nan 8.230 nan 0.000 0.429 152 S N 1.700 117.387 115.700 -0.022 0.000 2.596 152 S HA 0.212 4.682 4.470 0.001 0.000 0.260 152 S C 1.266 175.860 174.600 -0.010 0.000 1.336 152 S CA -0.016 58.168 58.200 -0.027 0.000 0.993 152 S CB 1.317 64.492 63.200 -0.042 0.000 0.923 152 S HN 0.719 nan 8.310 nan 0.000 0.567 153 A N 1.560 124.370 122.820 -0.017 0.000 1.948 153 A HA -0.097 4.223 4.320 0.001 0.000 0.220 153 A C 2.492 180.078 177.584 0.004 0.000 1.177 153 A CA 2.270 54.302 52.037 -0.008 0.000 0.636 153 A CB -1.730 17.261 19.000 -0.016 0.000 0.815 153 A HN 1.327 nan 8.150 nan 0.000 0.449 154 S N -0.844 114.851 115.700 -0.008 0.000 2.371 154 S HA -0.193 4.278 4.470 0.001 0.000 0.224 154 S C 1.932 176.555 174.600 0.039 0.000 1.029 154 S CA 1.246 59.446 58.200 0.000 0.000 0.978 154 S CB -0.488 62.688 63.200 -0.040 0.000 0.833 154 S HN 0.641 nan 8.310 nan 0.000 0.466 155 Q N 0.915 120.745 119.800 0.049 0.000 2.224 155 Q HA -0.016 4.324 4.340 0.001 0.000 0.203 155 Q C 2.362 178.487 176.000 0.209 0.000 0.970 155 Q CA 1.256 57.128 55.803 0.115 0.000 0.865 155 Q CB -0.237 28.582 28.738 0.136 0.000 0.922 155 Q HN 0.686 nan 8.270 nan 0.000 0.445 156 Q N -0.204 119.673 119.800 0.129 0.000 2.291 156 Q HA -0.082 4.258 4.340 0.001 0.000 0.205 156 Q C 1.470 177.547 176.000 0.130 0.000 0.970 156 Q CA 0.789 56.663 55.803 0.118 0.000 0.876 156 Q CB 0.202 28.970 28.738 0.050 0.000 0.935 156 Q HN 0.260 nan 8.270 nan 0.000 0.455 157 R N 0.010 120.574 120.500 0.107 0.000 2.297 157 R HA 0.134 4.474 4.340 0.001 0.000 0.197 157 R C 0.162 176.525 176.300 0.105 0.000 0.943 157 R CA 0.128 56.279 56.100 0.086 0.000 1.038 157 R CB 0.216 30.546 30.300 0.050 0.000 0.957 157 R HN 0.193 nan 8.270 nan 0.000 0.484 158 I N 4.608 125.267 120.570 0.149 0.000 2.347 158 I HA 0.089 4.259 4.170 0.001 0.000 0.294 158 I C -1.816 174.480 176.117 0.298 0.000 1.090 158 I CA -1.965 59.425 61.300 0.150 0.000 1.314 158 I CB 0.519 38.532 38.000 0.021 0.000 1.423 158 I HN -0.170 nan 8.210 nan 0.000 0.503 159 P HA 0.284 nan 4.420 nan 0.000 0.273 159 P C -0.929 176.719 177.300 0.580 0.000 1.250 159 P CA -0.347 63.004 63.100 0.419 0.000 0.793 159 P CB 1.296 33.233 31.700 0.395 0.000 1.011 160 A N 1.192 124.352 122.820 0.566 0.000 2.459 160 A HA 0.584 4.904 4.320 0.001 0.000 0.296 160 A C -1.643 176.029 177.584 0.146 0.000 1.039 160 A CA -0.570 51.700 52.037 0.389 0.000 0.698 160 A CB 1.022 20.295 19.000 0.455 0.000 1.261 160 A HN 0.494 nan 8.150 nan 0.000 0.405 161 L N 1.940 122.989 121.223 -0.289 0.000 2.341 161 L HA 0.813 5.154 4.340 0.001 0.000 0.278 161 L C -1.080 175.686 176.870 -0.174 0.000 1.005 161 L CA -0.113 54.418 54.840 -0.514 0.000 0.818 161 L CB 1.549 42.747 42.059 -1.436 0.000 1.259 161 L HN 0.701 nan 8.230 nan 0.000 0.418 162 C N 5.919 125.224 119.300 0.008 0.000 2.346 162 C HA 0.735 5.195 4.460 0.001 0.000 0.326 162 C C -0.489 174.437 174.990 -0.107 0.000 1.224 162 C CA -0.867 58.243 59.018 0.155 0.000 1.408 162 C CB 0.536 28.609 27.740 0.555 0.000 2.089 162 C HN 0.728 nan 8.230 nan 0.000 0.456 163 L N 3.398 124.553 121.223 -0.113 0.000 2.370 163 L HA 0.732 5.072 4.340 0.001 0.000 0.266 163 L C -0.523 176.260 176.870 -0.145 0.000 1.002 163 L CA -0.449 54.268 54.840 -0.204 0.000 0.818 163 L CB 1.663 43.733 42.059 0.019 0.000 1.325 163 L HN 0.655 nan 8.230 nan 0.000 0.418 164 H N -0.516 118.385 119.070 -0.282 0.000 3.064 164 H HA 0.601 5.158 4.556 0.001 0.000 0.352 164 H C -0.504 174.827 175.328 0.004 0.000 1.260 164 H CA -0.336 55.645 56.048 -0.113 0.000 1.160 164 H CB 2.089 31.773 29.762 -0.130 0.000 1.879 164 H HN 0.759 nan 8.280 nan 0.000 0.544 165 G N 0.853 109.730 108.800 0.129 0.000 2.400 165 G HA2 0.183 4.143 3.960 0.001 0.000 0.301 165 G HA3 0.183 4.143 3.960 0.001 0.000 0.301 165 G C 0.140 175.123 174.900 0.138 0.000 1.154 165 G CA -0.451 44.752 45.100 0.170 0.000 0.852 165 G HN 0.754 nan 8.290 nan 0.000 0.511 166 Q N 0.293 120.058 119.800 -0.058 0.000 2.226 166 Q HA -0.101 4.239 4.340 0.001 0.000 0.204 166 Q C 0.380 176.096 176.000 -0.473 0.000 0.975 166 Q CA 1.426 57.019 55.803 -0.350 0.000 0.866 166 Q CB 0.001 28.310 28.738 -0.715 0.000 0.915 166 Q HN 0.753 nan 8.270 nan 0.000 0.440 167 Y N -0.121 120.259 120.300 0.134 0.000 2.720 167 Y HA 0.191 4.741 4.550 0.001 0.000 0.277 167 Y C -0.194 175.780 175.900 0.123 0.000 1.144 167 Y CA -0.925 57.240 58.100 0.108 0.000 1.221 167 Y CB 0.386 38.897 38.460 0.085 0.000 1.163 167 Y HN -0.087 nan 8.280 nan 0.000 0.537 168 D N 1.606 122.133 120.400 0.211 0.000 2.358 168 D HA -0.019 4.622 4.640 0.001 0.000 0.258 168 D C 0.233 176.618 176.300 0.141 0.000 1.223 168 D CA 0.513 54.645 54.000 0.219 0.000 0.886 168 D CB 0.784 41.763 40.800 0.298 0.000 1.120 168 D HN 0.405 nan 8.370 nan 0.000 0.482 169 D N 2.908 123.368 120.400 0.100 0.000 2.349 169 D HA -0.000 4.641 4.640 0.001 0.000 0.214 169 D C 1.385 177.673 176.300 -0.019 0.000 1.063 169 D CA 0.095 54.123 54.000 0.047 0.000 0.847 169 D CB 1.355 42.187 40.800 0.054 0.000 0.933 169 D HN 0.225 nan 8.370 nan 0.000 0.513 170 V N 0.137 119.999 119.914 -0.087 0.000 3.151 170 V HA 0.062 4.182 4.120 0.001 0.000 0.241 170 V C 0.561 176.530 176.094 -0.208 0.000 1.173 170 V CA 0.505 62.683 62.300 -0.204 0.000 1.154 170 V CB 1.628 33.201 31.823 -0.417 0.000 0.898 170 V HN -0.121 nan 8.190 nan 0.000 0.473 171 V N 2.254 122.086 119.914 -0.136 0.000 2.380 171 V HA 0.390 4.510 4.120 0.001 0.000 0.286 171 V C -0.460 175.723 176.094 0.149 0.000 1.015 171 V CA -0.860 61.413 62.300 -0.045 0.000 0.834 171 V CB 1.567 33.425 31.823 0.058 0.000 1.009 171 V HN 0.317 nan 8.190 nan 0.000 0.428 172 Q N 3.021 122.831 119.800 0.016 0.000 2.361 172 Q HA 0.038 4.379 4.340 0.001 0.000 0.276 172 Q C 1.450 177.419 176.000 -0.051 0.000 1.022 172 Q CA 0.137 55.952 55.803 0.020 0.000 0.898 172 Q CB 0.520 29.237 28.738 -0.036 0.000 1.246 172 Q HN 0.736 nan 8.270 nan 0.000 0.410 173 N N 1.950 120.617 118.700 -0.056 0.000 2.133 173 N HA -0.267 4.474 4.740 0.001 0.000 0.193 173 N C 1.247 176.623 175.510 -0.223 0.000 1.012 173 N CA 1.813 54.733 53.050 -0.216 0.000 0.871 173 N CB 0.200 38.688 38.487 0.001 0.000 1.011 173 N HN 0.633 nan 8.380 nan 0.000 0.435 174 A N 0.870 123.607 122.820 -0.139 0.000 1.877 174 A HA -0.111 4.209 4.320 0.001 0.000 0.216 174 A C 2.423 179.936 177.584 -0.119 0.000 1.186 174 A CA 1.535 53.494 52.037 -0.130 0.000 0.620 174 A CB -0.529 18.419 19.000 -0.087 0.000 0.822 174 A HN 0.370 nan 8.150 nan 0.000 0.443 175 M N -0.377 119.171 119.600 -0.087 0.000 2.108 175 M HA -0.103 4.378 4.480 0.001 0.000 0.261 175 M C 2.275 178.612 176.300 0.062 0.000 1.066 175 M CA 1.538 56.833 55.300 -0.008 0.000 1.107 175 M CB -0.618 31.942 32.600 -0.067 0.000 1.356 175 M HN 0.490 nan 8.290 nan 0.000 0.406 176 G N -0.222 108.561 108.800 -0.028 0.000 2.418 176 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 176 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 176 G C 1.603 176.577 174.900 0.123 0.000 1.158 176 G CA 0.939 46.130 45.100 0.151 0.000 0.771 176 G HN 0.246 nan 8.290 nan 0.000 0.545 177 R N 0.690 121.065 120.500 -0.208 0.000 2.092 177 R HA 0.042 4.382 4.340 0.001 0.000 0.231 177 R C 2.801 178.980 176.300 -0.201 0.000 1.119 177 R CA 1.516 57.295 56.100 -0.534 0.000 0.970 177 R CB -0.902 29.034 30.300 -0.605 0.000 0.864 177 R HN 0.299 nan 8.270 nan 0.000 0.440 178 S N -0.483 115.149 115.700 -0.113 0.000 2.370 178 S HA -0.117 4.353 4.470 0.001 0.000 0.226 178 S C 1.919 176.518 174.600 -0.002 0.000 1.033 178 S CA 1.288 59.442 58.200 -0.077 0.000 1.011 178 S CB -0.392 62.796 63.200 -0.020 0.000 0.852 178 S HN 0.481 nan 8.310 nan 0.000 0.457 179 A N 0.600 123.431 122.820 0.018 0.000 1.902 179 A HA -0.017 4.303 4.320 0.001 0.000 0.217 179 A C 1.974 179.534 177.584 -0.040 0.000 1.181 179 A CA 1.655 53.621 52.037 -0.118 0.000 0.623 179 A CB -1.083 17.596 19.000 -0.535 0.000 0.818 179 A HN 0.702 nan 8.150 nan 0.000 0.443 180 F N 1.020 120.918 119.950 -0.086 0.000 2.069 180 F HA -0.185 4.343 4.527 0.001 0.000 0.298 180 F C 2.267 178.010 175.800 -0.095 0.000 1.113 180 F CA 2.221 60.200 58.000 -0.035 0.000 1.214 180 F CB -0.149 38.825 39.000 -0.043 0.000 0.978 180 F HN 0.214 nan 8.300 nan 0.000 0.474 181 E N -0.014 120.088 120.200 -0.163 0.000 2.038 181 E HA -0.278 4.073 4.350 0.001 0.000 0.195 181 E C 2.120 178.545 176.600 -0.292 0.000 1.000 181 E CA 1.972 58.191 56.400 -0.301 0.000 0.803 181 E CB -1.144 28.426 29.700 -0.217 0.000 0.750 181 E HN 0.648 nan 8.360 nan 0.000 0.448 182 H N 0.283 119.248 119.070 -0.175 0.000 2.368 182 H HA -0.175 4.382 4.556 0.001 0.000 0.292 182 H C 2.173 177.327 175.328 -0.290 0.000 1.117 182 H CA 1.732 57.673 56.048 -0.178 0.000 1.231 182 H CB -0.035 29.705 29.762 -0.036 0.000 1.359 182 H HN 0.060 nan 8.280 nan 0.000 0.490 183 L N -0.627 120.466 121.223 -0.217 0.000 2.249 183 L HA -0.024 4.317 4.340 0.001 0.000 0.207 183 L C 2.385 179.071 176.870 -0.307 0.000 1.090 183 L CA 0.540 55.182 54.840 -0.330 0.000 0.802 183 L CB -0.074 41.737 42.059 -0.413 0.000 0.947 183 L HN 0.068 nan 8.230 nan 0.000 0.453 184 K N 1.122 121.269 120.400 -0.422 0.000 2.026 184 K HA -0.160 4.160 4.320 0.001 0.000 0.208 184 K C 2.226 178.677 176.600 -0.247 0.000 1.048 184 K CA 1.896 57.933 56.287 -0.417 0.000 0.929 184 K CB -0.291 31.815 32.500 -0.656 0.000 0.713 184 K HN 0.291 nan 8.250 nan 0.000 0.439 185 S N -0.160 115.404 115.700 -0.227 0.000 2.465 185 S HA -0.128 4.342 4.470 0.001 0.000 0.241 185 S C 1.713 176.238 174.600 -0.126 0.000 1.000 185 S CA 1.037 59.144 58.200 -0.156 0.000 0.964 185 S CB -0.233 62.879 63.200 -0.146 0.000 0.763 185 S HN 0.312 nan 8.310 nan 0.000 0.512 186 R N 0.007 120.422 120.500 -0.142 0.000 2.543 186 R HA 0.321 4.662 4.340 0.001 0.000 0.323 186 R C 1.199 177.443 176.300 -0.094 0.000 1.002 186 R CA 0.424 56.453 56.100 -0.119 0.000 1.106 186 R CB 0.549 30.759 30.300 -0.149 0.000 1.280 186 R HN 0.546 nan 8.270 nan 0.000 0.549 187 G N 0.521 109.268 108.800 -0.088 0.000 2.194 187 G HA2 -0.241 3.719 3.960 0.001 0.000 0.236 187 G HA3 -0.241 3.719 3.960 0.001 0.000 0.236 187 G C 0.148 175.030 174.900 -0.029 0.000 0.987 187 G CA -0.075 44.995 45.100 -0.050 0.000 0.635 187 G HN 0.114 nan 8.290 nan 0.000 0.520 188 V N 2.207 122.089 119.914 -0.054 0.000 2.637 188 V HA 0.389 4.509 4.120 0.001 0.000 0.296 188 V C 1.156 177.269 176.094 0.030 0.000 1.046 188 V CA 0.644 62.948 62.300 0.006 0.000 1.066 188 V CB 1.308 33.104 31.823 -0.045 0.000 0.968 188 V HN 0.321 nan 8.190 nan 0.000 0.483 189 T N 5.206 119.823 114.554 0.106 0.000 2.750 189 T HA 0.314 4.665 4.350 0.001 0.000 0.286 189 T C -0.286 174.551 174.700 0.228 0.000 0.911 189 T CA 0.249 62.439 62.100 0.150 0.000 1.130 189 T CB 0.463 69.430 68.868 0.164 0.000 0.873 189 T HN 0.507 nan 8.240 nan 0.000 0.536 190 V N 4.453 124.493 119.914 0.211 0.000 2.668 190 V HA 0.534 4.654 4.120 0.001 0.000 0.304 190 V C -0.485 175.882 176.094 0.454 0.000 1.071 190 V CA -0.466 62.002 62.300 0.280 0.000 0.894 190 V CB 2.542 34.401 31.823 0.059 0.000 1.008 190 V HN 0.885 nan 8.190 nan 0.000 0.425 191 T N 6.838 121.671 114.554 0.465 0.000 2.859 191 T HA 0.449 4.799 4.350 0.001 0.000 0.281 191 T C -1.059 173.850 174.700 0.350 0.000 1.005 191 T CA -0.221 62.122 62.100 0.404 0.000 1.025 191 T CB 1.407 70.421 68.868 0.244 0.000 0.977 191 T HN 0.742 nan 8.240 nan 0.000 0.458 192 W N 3.627 124.869 121.300 -0.095 0.000 2.529 192 W HA 0.412 5.072 4.660 0.001 0.000 0.321 192 W C -1.189 175.193 176.519 -0.229 0.000 1.047 192 W CA -0.725 56.390 57.345 -0.384 0.000 1.216 192 W CB 1.195 30.072 29.460 -0.973 0.000 1.357 192 W HN 0.515 nan 8.180 nan 0.000 0.489 193 Q N 4.379 123.677 119.800 -0.837 0.000 2.323 193 Q HA 0.301 4.642 4.340 0.001 0.000 0.271 193 Q C -1.210 174.074 176.000 -1.193 0.000 1.048 193 Q CA -0.649 54.659 55.803 -0.826 0.000 0.792 193 Q CB 3.446 31.903 28.738 -0.468 0.000 1.280 193 Q HN 0.556 nan 8.270 nan 0.000 0.441 194 E N 1.533 121.136 120.200 -0.995 0.000 2.195 194 E HA 0.523 4.874 4.350 0.001 0.000 0.271 194 E C -1.377 174.746 176.600 -0.794 0.000 0.923 194 E CA -0.475 55.508 56.400 -0.694 0.000 0.790 194 E CB 1.365 30.880 29.700 -0.308 0.000 1.155 194 E HN 0.367 nan 8.360 nan 0.000 0.402 195 Y N 0.918 121.155 120.300 -0.104 0.000 2.536 195 Y HA 0.328 4.879 4.550 0.001 0.000 0.347 195 Y C -2.146 173.778 175.900 0.040 0.000 1.000 195 Y CA -2.850 55.233 58.100 -0.027 0.000 1.051 195 Y CB 1.226 39.675 38.460 -0.019 0.000 1.259 195 Y HN 0.359 nan 8.280 nan 0.000 0.468 196 P HA 0.129 nan 4.420 nan 0.000 0.260 196 P C -0.816 176.707 177.300 0.372 0.000 1.651 196 P CA 0.430 63.739 63.100 0.348 0.000 1.139 196 P CB -0.091 31.782 31.700 0.287 0.000 1.756 197 M N 0.688 120.546 119.600 0.429 0.000 3.147 197 M HA 0.707 5.187 4.480 0.001 0.000 0.276 197 M C -0.898 175.604 176.300 0.337 0.000 1.211 197 M CA -0.757 54.730 55.300 0.311 0.000 0.820 197 M CB 1.109 33.822 32.600 0.190 0.000 1.621 197 M HN 0.039 nan 8.290 nan 0.000 0.507 198 G N -0.590 108.359 108.800 0.248 0.000 3.019 198 G HA2 0.374 4.334 3.960 0.001 0.000 0.152 198 G HA3 0.374 4.334 3.960 0.001 0.000 0.152 198 G C -1.249 173.796 174.900 0.241 0.000 1.320 198 G CA -0.256 44.995 45.100 0.251 0.000 1.013 198 G HN 0.877 nan 8.290 nan 0.000 0.593 199 H N 1.092 120.253 119.070 0.151 0.000 2.982 199 H HA 0.435 4.991 4.556 0.001 0.000 0.261 199 H C 0.116 175.639 175.328 0.326 0.000 1.603 199 H CA 0.053 56.210 56.048 0.182 0.000 1.398 199 H CB -0.653 29.189 29.762 0.133 0.000 1.693 199 H HN 0.586 nan 8.280 nan 0.000 0.535 200 E N 0.588 120.927 120.200 0.231 0.000 2.357 200 E HA 0.432 4.783 4.350 0.001 0.000 0.264 200 E C -1.696 174.934 176.600 0.050 0.000 1.164 200 E CA -1.136 55.334 56.400 0.118 0.000 0.893 200 E CB 1.064 30.799 29.700 0.060 0.000 1.619 200 E HN 0.081 nan 8.360 nan 0.000 0.464 201 V N 1.147 121.007 119.914 -0.090 0.000 2.656 201 V HA 0.450 4.571 4.120 0.001 0.000 0.307 201 V C -0.465 175.559 176.094 -0.118 0.000 1.051 201 V CA -0.711 61.531 62.300 -0.097 0.000 0.893 201 V CB 1.454 33.212 31.823 -0.108 0.000 0.999 201 V HN 0.474 nan 8.190 nan 0.000 0.426 202 L N 5.168 126.292 121.223 -0.165 0.000 2.334 202 L HA 0.448 4.788 4.340 0.001 0.000 0.270 202 L C -1.549 175.230 176.870 -0.152 0.000 1.018 202 L CA -1.813 52.934 54.840 -0.155 0.000 0.811 202 L CB 2.420 44.376 42.059 -0.172 0.000 1.271 202 L HN 0.385 nan 8.230 nan 0.000 0.443 203 P HA -0.206 nan 4.420 nan 0.000 0.215 203 P C 1.098 178.373 177.300 -0.041 0.000 1.153 203 P CA 0.931 63.995 63.100 -0.060 0.000 0.853 203 P CB 0.265 31.941 31.700 -0.039 0.000 0.788 204 Q N 0.262 120.017 119.800 -0.075 0.000 2.230 204 Q HA -0.180 4.161 4.340 0.001 0.000 0.202 204 Q C 2.080 178.026 176.000 -0.090 0.000 0.963 204 Q CA 1.601 57.379 55.803 -0.042 0.000 0.866 204 Q CB -0.787 27.954 28.738 0.004 0.000 0.931 204 Q HN 0.281 nan 8.270 nan 0.000 0.452 205 E N -0.321 119.632 120.200 -0.410 0.000 2.077 205 E HA -0.169 4.182 4.350 0.001 0.000 0.193 205 E C 1.801 178.328 176.600 -0.121 0.000 0.989 205 E CA 1.380 57.433 56.400 -0.578 0.000 0.800 205 E CB -0.188 29.048 29.700 -0.773 0.000 0.746 205 E HN 0.531 nan 8.360 nan 0.000 0.452 206 I N 0.205 120.744 120.570 -0.051 0.000 2.179 206 I HA -0.260 3.911 4.170 0.001 0.000 0.242 206 I C 2.577 178.755 176.117 0.101 0.000 1.088 206 I CA 1.634 62.963 61.300 0.048 0.000 1.357 206 I CB -0.603 37.403 38.000 0.010 0.000 1.051 206 I HN 0.313 nan 8.210 nan 0.000 0.409 207 H N 1.285 120.359 119.070 0.007 0.000 2.319 207 H HA -0.236 4.320 4.556 0.001 0.000 0.297 207 H C 1.843 177.218 175.328 0.077 0.000 1.097 207 H CA 2.244 58.315 56.048 0.039 0.000 1.285 207 H CB 0.079 29.859 29.762 0.031 0.000 1.368 207 H HN 0.228 nan 8.280 nan 0.000 0.495 208 D N 0.219 120.826 120.400 0.345 0.000 2.144 208 D HA -0.143 4.497 4.640 0.001 0.000 0.199 208 D C 2.315 178.747 176.300 0.220 0.000 0.984 208 D CA 1.334 55.518 54.000 0.305 0.000 0.834 208 D CB -0.186 40.784 40.800 0.283 0.000 0.955 208 D HN 0.522 nan 8.370 nan 0.000 0.465 209 I N 0.721 121.392 120.570 0.168 0.000 2.315 209 I HA -0.139 4.032 4.170 0.001 0.000 0.248 209 I C 2.505 178.742 176.117 0.200 0.000 1.117 209 I CA 1.173 62.574 61.300 0.167 0.000 1.404 209 I CB -0.343 37.757 38.000 0.166 0.000 1.071 209 I HN 0.012 nan 8.210 nan 0.000 0.419 210 G N 0.470 109.346 108.800 0.128 0.000 2.418 210 G HA2 -0.226 3.734 3.960 0.001 0.000 0.217 210 G HA3 -0.226 3.734 3.960 0.001 0.000 0.217 210 G C 1.858 176.783 174.900 0.042 0.000 1.158 210 G CA 0.801 45.939 45.100 0.063 0.000 0.771 210 G HN 0.482 nan 8.290 nan 0.000 0.545 211 A N -0.113 122.738 122.820 0.051 0.000 1.898 211 A HA -0.038 4.282 4.320 0.001 0.000 0.216 211 A C 2.159 179.842 177.584 0.165 0.000 1.181 211 A CA 1.532 53.619 52.037 0.084 0.000 0.620 211 A CB -0.709 18.372 19.000 0.135 0.000 0.819 211 A HN 0.564 nan 8.150 nan 0.000 0.442 212 W N 0.360 121.675 121.300 0.025 0.000 2.388 212 W HA -0.070 4.590 4.660 0.001 0.000 0.294 212 W C 1.748 178.254 176.519 -0.021 0.000 1.212 212 W CA 1.597 58.960 57.345 0.030 0.000 1.271 212 W CB -0.152 29.343 29.460 0.059 0.000 1.126 212 W HN 0.248 nan 8.180 nan 0.000 0.535 213 L N 0.341 121.685 121.223 0.201 0.000 2.017 213 L HA -0.187 4.154 4.340 0.001 0.000 0.208 213 L C 2.736 179.469 176.870 -0.229 0.000 1.073 213 L CA 1.537 56.286 54.840 -0.151 0.000 0.745 213 L CB -1.196 40.771 42.059 -0.153 0.000 0.894 213 L HN 0.075 nan 8.230 nan 0.000 0.432 214 A N -0.290 122.468 122.820 -0.104 0.000 1.933 214 A HA -0.173 4.148 4.320 0.001 0.000 0.218 214 A C 2.460 179.984 177.584 -0.099 0.000 1.175 214 A CA 1.663 53.649 52.037 -0.086 0.000 0.628 214 A CB -0.654 18.321 19.000 -0.042 0.000 0.814 214 A HN 0.434 nan 8.150 nan 0.000 0.444 215 A N -0.375 122.374 122.820 -0.119 0.000 1.930 215 A HA -0.116 4.204 4.320 0.001 0.000 0.217 215 A C 2.168 179.632 177.584 -0.201 0.000 1.175 215 A CA 1.269 53.224 52.037 -0.137 0.000 0.627 215 A CB -0.354 18.566 19.000 -0.134 0.000 0.815 215 A HN 0.414 nan 8.150 nan 0.000 0.443 216 R N -0.331 119.976 120.500 -0.321 0.000 2.148 216 R HA 0.111 4.452 4.340 0.001 0.000 0.223 216 R C 1.818 178.066 176.300 -0.086 0.000 1.088 216 R CA 0.687 56.628 56.100 -0.266 0.000 0.985 216 R CB -0.691 29.383 30.300 -0.377 0.000 0.880 216 R HN 0.542 nan 8.270 nan 0.000 0.451 217 L N 0.008 121.171 121.223 -0.100 0.000 2.270 217 L HA 0.066 4.407 4.340 0.001 0.000 0.210 217 L C 1.539 178.392 176.870 -0.028 0.000 1.104 217 L CA 0.441 55.260 54.840 -0.035 0.000 0.804 217 L CB -0.627 41.396 42.059 -0.060 0.000 0.937 217 L HN 0.142 nan 8.230 nan 0.000 0.450 218 G N 0.000 108.772 108.800 -0.046 0.000 5.446 218 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 218 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 218 G CA 0.000 45.082 45.100 -0.031 0.000 0.502 218 G HN 0.000 nan 8.290 nan 0.000 0.925