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 1ake_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRIILLGAPG AGKGTQAQFI MEKYGIPQIS TGDMLRAAVK SGSELGKQAK DATA SEQUENCE DIMDAGKLVT DELVIALVKE RIAQEDCRNG FLLDGFPRTI PQADAMKEAG DATA SEQUENCE INVDYVLEFD VPDELIVDRI VGRRVHAPSG RVYHVKFNPP KVEGKDDVTG DATA SEQUENCE EELTTRKDDQ EETVRKRLVE YHQMTAPLIG YYSKEAEAGN TKYAKVDGTK DATA SEQUENCE PVAEVRADLE KILG 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 0.000 176.141 176.300 -0.265 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.117 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.079 0.000 1.302 2 R N 3.970 124.273 120.500 -0.327 0.000 2.534 2 R HA 0.918 5.282 4.340 0.041 0.000 0.301 2 R C -1.104 174.993 176.300 -0.339 0.000 0.961 2 R CA -0.475 55.228 56.100 -0.663 0.000 0.871 2 R CB 2.278 32.083 30.300 -0.825 0.000 1.170 2 R HN 0.602 nan 8.270 nan 0.000 0.446 3 I N 3.074 123.471 120.570 -0.287 0.000 2.752 3 I HA 0.434 4.628 4.170 0.041 0.000 0.295 3 I C -0.753 175.338 176.117 -0.044 0.000 1.219 3 I CA -0.747 60.492 61.300 -0.101 0.000 1.030 3 I CB 2.397 40.336 38.000 -0.101 0.000 1.259 3 I HN 0.406 nan 8.210 nan 0.000 0.423 4 I N 5.361 125.907 120.570 -0.040 0.000 2.493 4 I HA 0.470 4.665 4.170 0.041 0.000 0.298 4 I C -0.813 175.295 176.117 -0.014 0.000 0.998 4 I CA -0.755 60.528 61.300 -0.027 0.000 1.137 4 I CB 1.815 39.730 38.000 -0.142 0.000 1.310 4 I HN 0.236 nan 8.210 nan 0.000 0.445 5 L N 6.177 127.412 121.223 0.019 0.000 2.322 5 L HA 0.545 4.910 4.340 0.041 0.000 0.281 5 L C -1.012 175.888 176.870 0.049 0.000 1.014 5 L CA -0.759 54.115 54.840 0.057 0.000 0.815 5 L CB 1.817 43.849 42.059 -0.045 0.000 1.247 5 L HN 0.341 nan 8.230 nan 0.000 0.421 6 L N 2.275 123.572 121.223 0.123 0.000 2.386 6 L HA 0.972 5.336 4.340 0.041 0.000 0.271 6 L C -0.053 176.937 176.870 0.200 0.000 0.993 6 L CA 0.077 55.008 54.840 0.151 0.000 0.819 6 L CB 1.972 44.127 42.059 0.159 0.000 1.294 6 L HN 0.708 nan 8.230 nan 0.000 0.414 7 G N 2.078 110.984 108.800 0.177 0.000 2.347 7 G HA2 0.541 4.525 3.960 0.041 0.000 0.303 7 G HA3 0.541 4.525 3.960 0.041 0.000 0.303 7 G C -1.475 173.266 174.900 -0.265 0.000 1.481 7 G CA -0.293 44.848 45.100 0.069 0.000 0.914 7 G HN 0.838 nan 8.290 nan 0.000 0.638 8 A N 0.415 122.895 122.820 -0.566 0.000 2.429 8 A HA 0.688 5.032 4.320 0.041 0.000 0.242 8 A C -1.990 175.297 177.584 -0.496 0.000 1.088 8 A CA -0.617 50.803 52.037 -1.029 0.000 0.784 8 A CB -0.500 18.110 19.000 -0.650 0.000 1.038 8 A HN 0.493 nan 8.150 nan 0.000 0.501 9 P HA 0.163 nan 4.420 nan 0.000 0.256 9 P C 0.827 178.058 177.300 -0.116 0.000 1.173 9 P CA 2.266 65.267 63.100 -0.165 0.000 0.768 9 P CB 0.082 31.719 31.700 -0.104 0.000 0.758 10 G N 3.412 112.164 108.800 -0.080 0.000 2.141 10 G HA2 -0.277 3.707 3.960 0.041 0.000 0.242 10 G HA3 -0.277 3.707 3.960 0.041 0.000 0.242 10 G C 1.049 175.927 174.900 -0.037 0.000 0.982 10 G CA 0.159 45.239 45.100 -0.033 0.000 0.662 10 G HN 0.655 nan 8.290 nan 0.000 0.527 11 A N -0.322 122.452 122.820 -0.077 0.000 2.121 11 A HA 0.487 4.832 4.320 0.041 0.000 0.218 11 A C 2.614 180.192 177.584 -0.011 0.000 1.154 11 A CA 2.293 54.312 52.037 -0.030 0.000 0.679 11 A CB -0.372 18.613 19.000 -0.024 0.000 0.795 11 A HN 2.519 nan 8.150 nan 0.000 0.458 12 G N -1.423 107.315 108.800 -0.103 0.000 2.159 12 G HA2 -0.194 3.790 3.960 0.041 0.000 0.170 12 G HA3 -0.194 3.790 3.960 0.041 0.000 0.170 12 G C 0.820 175.500 174.900 -0.367 0.000 1.007 12 G CA 0.507 45.536 45.100 -0.117 0.000 0.672 12 G HN 0.460 nan 8.290 nan 0.000 0.507 13 K N 0.229 120.313 120.400 -0.527 0.000 2.002 13 K HA 0.038 4.383 4.320 0.041 0.000 0.209 13 K C 2.761 179.142 176.600 -0.365 0.000 1.048 13 K CA 1.434 57.289 56.287 -0.720 0.000 0.930 13 K CB -0.377 31.821 32.500 -0.503 0.000 0.714 13 K HN 0.340 nan 8.250 nan 0.000 0.438 14 G N 0.660 109.336 108.800 -0.206 0.000 2.418 14 G HA2 -0.247 3.737 3.960 0.041 0.000 0.217 14 G HA3 -0.247 3.737 3.960 0.041 0.000 0.217 14 G C 1.489 176.334 174.900 -0.091 0.000 1.158 14 G CA 1.351 46.380 45.100 -0.118 0.000 0.771 14 G HN 0.219 nan 8.290 nan 0.000 0.545 15 T N 0.840 115.338 114.554 -0.093 0.000 2.699 15 T HA -0.132 4.243 4.350 0.041 0.000 0.268 15 T C 2.444 177.146 174.700 0.003 0.000 1.036 15 T CA 1.517 63.585 62.100 -0.054 0.000 1.147 15 T CB -0.124 68.723 68.868 -0.034 0.000 0.862 15 T HN 0.202 nan 8.240 nan 0.000 0.446 16 Q N 0.214 120.017 119.800 0.006 0.000 2.269 16 Q HA 0.256 4.620 4.340 0.041 0.000 0.201 16 Q C 2.707 178.812 176.000 0.175 0.000 0.946 16 Q CA 0.882 56.781 55.803 0.160 0.000 0.877 16 Q CB -0.558 28.343 28.738 0.272 0.000 0.963 16 Q HN 0.559 nan 8.270 nan 0.000 0.472 17 A N 1.329 124.168 122.820 0.031 0.000 1.948 17 A HA -0.292 4.052 4.320 0.041 0.000 0.220 17 A C 2.107 179.701 177.584 0.016 0.000 1.177 17 A CA 1.836 53.879 52.037 0.009 0.000 0.636 17 A CB -0.485 18.494 19.000 -0.036 0.000 0.815 17 A HN 0.388 nan 8.150 nan 0.000 0.449 18 Q N -1.701 118.118 119.800 0.032 0.000 2.084 18 Q HA -0.140 4.225 4.340 0.041 0.000 0.202 18 Q C 1.903 177.934 176.000 0.052 0.000 0.978 18 Q CA 1.708 57.528 55.803 0.028 0.000 0.844 18 Q CB -0.397 28.353 28.738 0.020 0.000 0.898 18 Q HN 0.835 nan 8.270 nan 0.000 0.426 19 F N 1.014 120.975 119.950 0.019 0.000 2.095 19 F HA -0.196 4.357 4.527 0.043 0.000 0.298 19 F C 1.704 177.558 175.800 0.089 0.000 1.104 19 F CA 1.290 59.312 58.000 0.036 0.000 1.232 19 F CB -0.310 38.715 39.000 0.042 0.000 0.987 19 F HN -0.047 nan 8.300 nan 0.000 0.475 20 I N 0.285 120.512 120.570 -0.571 0.000 2.264 20 I HA -0.334 3.860 4.170 0.041 0.000 0.248 20 I C 2.744 178.763 176.117 -0.164 0.000 1.111 20 I CA 1.827 62.842 61.300 -0.475 0.000 1.382 20 I CB -0.519 37.356 38.000 -0.209 0.000 1.060 20 I HN 0.384 nan 8.210 nan 0.000 0.418 21 M N 1.117 120.642 119.600 -0.125 0.000 2.126 21 M HA -0.297 4.208 4.480 0.041 0.000 0.259 21 M C 2.427 178.682 176.300 -0.074 0.000 1.073 21 M CA 2.493 57.757 55.300 -0.060 0.000 1.103 21 M CB -0.358 32.221 32.600 -0.035 0.000 1.284 21 M HN 0.301 nan 8.290 nan 0.000 0.420 22 E N -0.417 119.731 120.200 -0.086 0.000 2.160 22 E HA -0.260 4.114 4.350 0.041 0.000 0.195 22 E C 1.924 178.441 176.600 -0.139 0.000 0.991 22 E CA 1.405 57.760 56.400 -0.076 0.000 0.810 22 E CB -0.461 29.219 29.700 -0.034 0.000 0.742 22 E HN 0.503 nan 8.360 nan 0.000 0.466 23 K N -0.687 119.551 120.400 -0.271 0.000 2.323 23 K HA 0.011 4.355 4.320 0.041 0.000 0.197 23 K C 0.561 176.819 176.600 -0.570 0.000 1.043 23 K CA 0.459 56.474 56.287 -0.452 0.000 0.997 23 K CB 0.320 32.414 32.500 -0.677 0.000 0.807 23 K HN 0.243 nan 8.250 nan 0.000 0.497 24 Y N -1.164 119.015 120.300 -0.202 0.000 2.445 24 Y HA 0.199 4.774 4.550 0.042 0.000 0.247 24 Y C 1.390 177.231 175.900 -0.097 0.000 1.129 24 Y CA 0.381 58.393 58.100 -0.147 0.000 1.251 24 Y CB 1.295 39.641 38.460 -0.190 0.000 1.176 24 Y HN 0.243 nan 8.280 nan 0.000 0.522 25 G N 1.429 110.237 108.800 0.014 0.000 2.304 25 G HA2 -0.345 3.639 3.960 0.041 0.000 0.252 25 G HA3 -0.345 3.639 3.960 0.041 0.000 0.252 25 G C 0.550 175.461 174.900 0.019 0.000 1.014 25 G CA 0.217 45.322 45.100 0.007 0.000 0.619 25 G HN 0.438 nan 8.290 nan 0.000 0.525 26 I N 0.829 121.415 120.570 0.027 0.000 2.872 26 I HA 0.453 4.648 4.170 0.041 0.000 0.291 26 I C -1.492 174.643 176.117 0.031 0.000 1.216 26 I CA -1.627 59.687 61.300 0.023 0.000 1.424 26 I CB 0.265 38.257 38.000 -0.013 0.000 1.351 26 I HN 0.060 nan 8.210 nan 0.000 0.592 27 P HA 0.070 nan 4.420 nan 0.000 0.279 27 P C -1.239 176.102 177.300 0.069 0.000 1.239 27 P CA -0.316 62.816 63.100 0.054 0.000 0.789 27 P CB 1.201 32.933 31.700 0.054 0.000 0.933 28 Q N 2.987 122.810 119.800 0.039 0.000 2.288 28 Q HA 0.295 4.659 4.340 0.041 0.000 0.258 28 Q C -0.822 175.198 176.000 0.034 0.000 0.957 28 Q CA -0.290 55.535 55.803 0.036 0.000 0.919 28 Q CB 0.223 28.968 28.738 0.011 0.000 1.185 28 Q HN 0.463 nan 8.270 nan 0.000 0.408 29 I N 3.558 124.156 120.570 0.047 0.000 2.428 29 I HA 0.129 4.324 4.170 0.041 0.000 0.279 29 I C -0.366 175.756 176.117 0.008 0.000 1.040 29 I CA -0.358 60.946 61.300 0.005 0.000 1.171 29 I CB 1.571 39.562 38.000 -0.016 0.000 1.312 29 I HN 0.451 nan 8.210 nan 0.000 0.470 30 S N 3.537 119.235 115.700 -0.005 0.000 2.461 30 S HA 0.182 4.676 4.470 0.041 0.000 0.322 30 S C 1.331 175.928 174.600 -0.006 0.000 1.063 30 S CA -0.529 57.671 58.200 0.001 0.000 1.120 30 S CB 0.760 63.956 63.200 -0.007 0.000 0.968 30 S HN 0.735 nan 8.310 nan 0.000 0.467 31 T N 2.634 117.196 114.554 0.013 0.000 2.929 31 T HA -0.012 4.363 4.350 0.041 0.000 0.271 31 T C 1.886 176.593 174.700 0.011 0.000 1.085 31 T CA 1.190 63.295 62.100 0.009 0.000 1.125 31 T CB -0.623 68.284 68.868 0.065 0.000 0.874 31 T HN 0.675 nan 8.240 nan 0.000 0.494 32 G N 1.368 110.176 108.800 0.013 0.000 2.396 32 G HA2 -0.098 3.886 3.960 0.041 0.000 0.214 32 G HA3 -0.098 3.886 3.960 0.041 0.000 0.214 32 G C 1.305 176.202 174.900 -0.006 0.000 1.166 32 G CA 0.578 45.682 45.100 0.006 0.000 0.793 32 G HN 0.401 nan 8.290 nan 0.000 0.533 33 D N 0.510 120.903 120.400 -0.012 0.000 2.144 33 D HA -0.045 4.619 4.640 0.041 0.000 0.199 33 D C 2.608 178.895 176.300 -0.022 0.000 0.984 33 D CA 0.707 54.696 54.000 -0.019 0.000 0.834 33 D CB -0.209 40.579 40.800 -0.021 0.000 0.955 33 D HN 0.279 nan 8.370 nan 0.000 0.465 34 M N -0.215 119.371 119.600 -0.024 0.000 2.175 34 M HA -0.087 4.417 4.480 0.041 0.000 0.264 34 M C 2.209 178.494 176.300 -0.024 0.000 1.063 34 M CA 0.934 56.216 55.300 -0.030 0.000 1.119 34 M CB -0.109 32.465 32.600 -0.043 0.000 1.377 34 M HN 0.007 nan 8.290 nan 0.000 0.415 35 L N -0.633 120.581 121.223 -0.016 0.000 2.027 35 L HA -0.175 4.189 4.340 0.041 0.000 0.206 35 L C 2.681 179.545 176.870 -0.011 0.000 1.074 35 L CA 1.245 56.079 54.840 -0.010 0.000 0.745 35 L CB -0.503 41.556 42.059 0.001 0.000 0.898 35 L HN 0.241 nan 8.230 nan 0.000 0.433 36 R N -0.313 120.180 120.500 -0.012 0.000 2.105 36 R HA -0.173 4.192 4.340 0.041 0.000 0.239 36 R C 2.340 178.628 176.300 -0.019 0.000 1.135 36 R CA 1.409 57.500 56.100 -0.014 0.000 0.967 36 R CB -0.406 29.885 30.300 -0.015 0.000 0.861 36 R HN 0.379 nan 8.270 nan 0.000 0.442 37 A N 0.987 123.794 122.820 -0.023 0.000 1.855 37 A HA -0.073 4.271 4.320 0.041 0.000 0.215 37 A C 2.353 179.924 177.584 -0.022 0.000 1.191 37 A CA 1.544 53.565 52.037 -0.026 0.000 0.613 37 A CB -0.670 18.312 19.000 -0.029 0.000 0.829 37 A HN 0.389 nan 8.150 nan 0.000 0.442 38 A N -0.634 122.173 122.820 -0.021 0.000 1.940 38 A HA -0.022 4.322 4.320 0.041 0.000 0.219 38 A C 2.224 179.799 177.584 -0.015 0.000 1.176 38 A CA 1.869 53.895 52.037 -0.018 0.000 0.631 38 A CB -0.854 18.135 19.000 -0.019 0.000 0.814 38 A HN 0.379 nan 8.150 nan 0.000 0.446 39 V N -0.141 119.765 119.914 -0.013 0.000 2.358 39 V HA -0.220 3.924 4.120 0.041 0.000 0.246 39 V C 2.535 178.622 176.094 -0.011 0.000 1.047 39 V CA 2.337 64.631 62.300 -0.010 0.000 1.035 39 V CB -0.504 31.314 31.823 -0.008 0.000 0.658 39 V HN 0.683 nan 8.190 nan 0.000 0.452 40 K N 0.567 120.959 120.400 -0.014 0.000 2.062 40 K HA -0.134 4.210 4.320 0.041 0.000 0.205 40 K C 2.297 178.889 176.600 -0.014 0.000 1.051 40 K CA 1.608 57.886 56.287 -0.014 0.000 0.941 40 K CB -0.164 32.326 32.500 -0.018 0.000 0.719 40 K HN 0.598 nan 8.250 nan 0.000 0.440 41 S N -0.540 115.151 115.700 -0.016 0.000 2.474 41 S HA 0.028 4.523 4.470 0.041 0.000 0.235 41 S C 1.265 175.857 174.600 -0.012 0.000 0.997 41 S CA 0.632 58.824 58.200 -0.014 0.000 0.949 41 S CB -0.232 62.959 63.200 -0.016 0.000 0.766 41 S HN 0.529 nan 8.310 nan 0.000 0.517 42 G N 1.170 109.964 108.800 -0.012 0.000 2.212 42 G HA2 -0.233 3.751 3.960 0.041 0.000 0.255 42 G HA3 -0.233 3.751 3.960 0.041 0.000 0.255 42 G C -0.049 174.845 174.900 -0.011 0.000 1.062 42 G CA 0.093 45.188 45.100 -0.010 0.000 0.815 42 G HN 0.595 nan 8.290 nan 0.000 0.497 43 S N -0.413 115.280 115.700 -0.013 0.000 2.549 43 S HA 0.303 4.797 4.470 0.041 0.000 0.286 43 S C 1.400 175.992 174.600 -0.012 0.000 1.314 43 S CA 0.427 58.619 58.200 -0.014 0.000 1.062 43 S CB 1.593 64.783 63.200 -0.017 0.000 0.865 43 S HN 0.611 nan 8.310 nan 0.000 0.498 44 E N 2.119 122.312 120.200 -0.012 0.000 2.085 44 E HA -0.161 4.213 4.350 0.041 0.000 0.194 44 E C 0.495 177.088 176.600 -0.011 0.000 0.994 44 E CA 1.026 57.420 56.400 -0.010 0.000 0.801 44 E CB -0.036 29.658 29.700 -0.010 0.000 0.743 44 E HN 0.504 nan 8.360 nan 0.000 0.453 45 L N -0.011 121.203 121.223 -0.015 0.000 2.302 45 L HA 0.459 4.823 4.340 0.041 0.000 0.285 45 L C 0.688 177.548 176.870 -0.017 0.000 1.090 45 L CA 1.027 55.858 54.840 -0.017 0.000 0.866 45 L CB 0.690 42.736 42.059 -0.022 0.000 1.244 45 L HN 0.304 nan 8.230 nan 0.000 0.435 46 G N 3.462 112.255 108.800 -0.013 0.000 2.545 46 G HA2 -0.258 3.726 3.960 0.041 0.000 0.195 46 G HA3 -0.258 3.726 3.960 0.041 0.000 0.195 46 G C 1.003 175.899 174.900 -0.008 0.000 1.009 46 G CA 0.149 45.242 45.100 -0.011 0.000 0.703 46 G HN 0.690 nan 8.290 nan 0.000 0.479 47 K N 0.797 121.193 120.400 -0.008 0.000 2.280 47 K HA -0.027 4.317 4.320 0.041 0.000 0.202 47 K C 1.982 178.580 176.600 -0.003 0.000 1.047 47 K CA 1.984 58.267 56.287 -0.006 0.000 0.942 47 K CB -0.156 32.340 32.500 -0.007 0.000 0.739 47 K HN 0.397 nan 8.250 nan 0.000 0.457 48 Q N 0.899 120.698 119.800 -0.002 0.000 2.224 48 Q HA 0.012 4.376 4.340 0.041 0.000 0.203 48 Q C 2.149 178.150 176.000 0.003 0.000 0.970 48 Q CA 1.561 57.364 55.803 0.001 0.000 0.865 48 Q CB -0.297 28.442 28.738 0.002 0.000 0.922 48 Q HN 0.538 nan 8.270 nan 0.000 0.445 49 A N 1.088 123.910 122.820 0.003 0.000 2.070 49 A HA -0.244 4.101 4.320 0.041 0.000 0.220 49 A C 1.958 179.545 177.584 0.005 0.000 1.159 49 A CA 1.453 53.493 52.037 0.006 0.000 0.656 49 A CB -0.502 18.501 19.000 0.006 0.000 0.800 49 A HN 0.320 nan 8.150 nan 0.000 0.453 50 K N 0.013 120.415 120.400 0.003 0.000 2.077 50 K HA -0.273 4.071 4.320 0.041 0.000 0.213 50 K C 1.242 177.844 176.600 0.004 0.000 1.051 50 K CA 2.178 58.467 56.287 0.002 0.000 0.929 50 K CB -0.280 32.221 32.500 0.000 0.000 0.715 50 K HN 0.556 nan 8.250 nan 0.000 0.451 51 D N 0.183 120.586 120.400 0.005 0.000 2.149 51 D HA -0.103 4.561 4.640 0.041 0.000 0.201 51 D C 2.091 178.396 176.300 0.009 0.000 0.972 51 D CA 1.188 55.192 54.000 0.006 0.000 0.835 51 D CB -0.103 40.701 40.800 0.006 0.000 0.966 51 D HN 0.353 nan 8.370 nan 0.000 0.476 52 I N 0.882 121.458 120.570 0.010 0.000 2.202 52 I HA -0.232 3.962 4.170 0.041 0.000 0.242 52 I C 2.679 178.805 176.117 0.014 0.000 1.091 52 I CA 0.879 62.187 61.300 0.013 0.000 1.368 52 I CB -0.265 37.743 38.000 0.014 0.000 1.058 52 I HN -0.100 nan 8.210 nan 0.000 0.410 53 M N 0.353 119.960 119.600 0.013 0.000 2.086 53 M HA -0.225 4.280 4.480 0.041 0.000 0.261 53 M C 1.752 178.060 176.300 0.012 0.000 1.067 53 M CA 1.751 57.059 55.300 0.013 0.000 1.116 53 M CB -0.681 31.925 32.600 0.010 0.000 1.348 53 M HN 0.176 nan 8.290 nan 0.000 0.407 54 D N 0.630 121.036 120.400 0.009 0.000 2.218 54 D HA -0.083 4.581 4.640 0.041 0.000 0.204 54 D C 1.746 178.053 176.300 0.011 0.000 0.976 54 D CA 1.345 55.350 54.000 0.009 0.000 0.853 54 D CB -0.132 40.672 40.800 0.006 0.000 0.939 54 D HN 0.366 nan 8.370 nan 0.000 0.481 55 A N -0.395 122.433 122.820 0.013 0.000 2.169 55 A HA 0.404 4.748 4.320 0.041 0.000 0.212 55 A C 1.759 179.355 177.584 0.020 0.000 1.153 55 A CA 0.993 53.039 52.037 0.015 0.000 0.756 55 A CB -0.135 18.874 19.000 0.015 0.000 0.813 55 A HN 0.233 nan 8.150 nan 0.000 0.471 56 G N -0.539 108.273 108.800 0.021 0.000 2.149 56 G HA2 -0.228 3.756 3.960 0.041 0.000 0.235 56 G HA3 -0.228 3.756 3.960 0.041 0.000 0.235 56 G C -0.030 174.888 174.900 0.030 0.000 1.018 56 G CA 0.530 45.646 45.100 0.026 0.000 0.728 56 G HN 0.595 nan 8.290 nan 0.000 0.508 57 K N -0.554 119.862 120.400 0.026 0.000 2.208 57 K HA 0.719 5.064 4.320 0.041 0.000 0.247 57 K C 0.701 177.317 176.600 0.027 0.000 0.953 57 K CA -1.013 55.291 56.287 0.027 0.000 0.837 57 K CB 1.675 34.188 32.500 0.022 0.000 1.131 57 K HN 0.152 nan 8.250 nan 0.000 0.431 58 L N 1.364 122.604 121.223 0.028 0.000 2.436 58 L HA 0.221 4.586 4.340 0.041 0.000 0.265 58 L C 0.297 177.183 176.870 0.027 0.000 1.168 58 L CA -0.831 54.026 54.840 0.029 0.000 0.815 58 L CB 0.386 42.461 42.059 0.027 0.000 1.109 58 L HN 0.252 nan 8.230 nan 0.000 0.462 59 V N 0.265 120.198 119.914 0.032 0.000 3.083 59 V HA 0.126 4.271 4.120 0.041 0.000 0.306 59 V C 0.703 176.817 176.094 0.033 0.000 1.077 59 V CA -0.579 61.739 62.300 0.031 0.000 1.073 59 V CB 1.623 33.466 31.823 0.034 0.000 1.081 59 V HN 0.973 nan 8.190 nan 0.000 0.474 60 T N -0.253 114.318 114.554 0.029 0.000 2.946 60 T HA 0.003 4.378 4.350 0.041 0.000 0.311 60 T C 0.768 175.495 174.700 0.044 0.000 1.063 60 T CA -0.312 61.806 62.100 0.029 0.000 1.139 60 T CB 0.372 69.254 68.868 0.023 0.000 0.994 60 T HN 0.668 nan 8.240 nan 0.000 0.547 61 D N 1.604 122.030 120.400 0.042 0.000 2.097 61 D HA -0.149 4.515 4.640 0.041 0.000 0.195 61 D C 2.098 178.447 176.300 0.082 0.000 0.989 61 D CA 1.918 55.957 54.000 0.066 0.000 0.827 61 D CB -0.118 40.705 40.800 0.039 0.000 0.966 61 D HN 0.988 nan 8.370 nan 0.000 0.456 62 E N 0.656 120.887 120.200 0.053 0.000 2.106 62 E HA -0.162 4.212 4.350 0.041 0.000 0.192 62 E C 2.207 178.830 176.600 0.038 0.000 0.984 62 E CA 0.520 56.948 56.400 0.046 0.000 0.806 62 E CB -0.393 29.324 29.700 0.028 0.000 0.750 62 E HN 0.099 nan 8.360 nan 0.000 0.458 63 L N 1.460 122.702 121.223 0.032 0.000 2.017 63 L HA -0.131 4.233 4.340 0.041 0.000 0.208 63 L C 2.392 179.272 176.870 0.017 0.000 1.073 63 L CA 1.423 56.274 54.840 0.019 0.000 0.745 63 L CB -0.505 41.565 42.059 0.018 0.000 0.894 63 L HN 0.107 nan 8.230 nan 0.000 0.432 64 V N -0.483 119.462 119.914 0.051 0.000 2.427 64 V HA -0.265 3.879 4.120 0.041 0.000 0.248 64 V C 2.518 178.610 176.094 -0.004 0.000 1.051 64 V CA 1.842 64.176 62.300 0.057 0.000 1.048 64 V CB -0.399 31.529 31.823 0.174 0.000 0.666 64 V HN 0.397 nan 8.190 nan 0.000 0.456 65 I N 0.286 120.903 120.570 0.078 0.000 2.315 65 I HA -0.204 3.991 4.170 0.041 0.000 0.248 65 I C 2.623 178.690 176.117 -0.083 0.000 1.117 65 I CA 1.286 62.602 61.300 0.026 0.000 1.404 65 I CB -0.451 37.639 38.000 0.151 0.000 1.071 65 I HN 0.295 nan 8.210 nan 0.000 0.419 66 A N 0.841 123.633 122.820 -0.047 0.000 1.877 66 A HA -0.174 4.171 4.320 0.041 0.000 0.216 66 A C 2.313 179.837 177.584 -0.099 0.000 1.186 66 A CA 1.292 53.294 52.037 -0.060 0.000 0.620 66 A CB -0.824 18.155 19.000 -0.034 0.000 0.822 66 A HN 0.354 nan 8.150 nan 0.000 0.443 67 L N -0.444 120.715 121.223 -0.107 0.000 2.042 67 L HA -0.194 4.171 4.340 0.041 0.000 0.210 67 L C 2.587 179.344 176.870 -0.188 0.000 1.076 67 L CA 1.430 56.196 54.840 -0.122 0.000 0.749 67 L CB -0.454 41.544 42.059 -0.101 0.000 0.893 67 L HN 0.290 nan 8.230 nan 0.000 0.432 68 V N -0.301 119.429 119.914 -0.307 0.000 2.307 68 V HA -0.278 3.866 4.120 0.041 0.000 0.245 68 V C 2.388 178.296 176.094 -0.311 0.000 1.045 68 V CA 1.678 63.722 62.300 -0.425 0.000 1.024 68 V CB -0.450 30.839 31.823 -0.889 0.000 0.651 68 V HN 0.405 nan 8.190 nan 0.000 0.449 69 K N -0.398 119.859 120.400 -0.238 0.000 2.152 69 K HA -0.174 4.171 4.320 0.041 0.000 0.206 69 K C 2.198 178.719 176.600 -0.133 0.000 1.048 69 K CA 1.297 57.485 56.287 -0.164 0.000 0.933 69 K CB -0.131 32.306 32.500 -0.105 0.000 0.721 69 K HN 0.455 nan 8.250 nan 0.000 0.447 70 E N 0.647 120.775 120.200 -0.120 0.000 2.007 70 E HA -0.205 4.169 4.350 0.041 0.000 0.194 70 E C 2.024 178.560 176.600 -0.106 0.000 0.999 70 E CA 1.098 57.442 56.400 -0.094 0.000 0.811 70 E CB -0.314 29.339 29.700 -0.079 0.000 0.762 70 E HN 0.090 nan 8.360 nan 0.000 0.450 71 R N 1.205 121.629 120.500 -0.127 0.000 2.119 71 R HA -0.109 4.255 4.340 0.041 0.000 0.246 71 R C 2.329 178.545 176.300 -0.140 0.000 1.146 71 R CA 1.213 57.238 56.100 -0.124 0.000 0.962 71 R CB -0.779 29.437 30.300 -0.140 0.000 0.863 71 R HN 0.225 nan 8.270 nan 0.000 0.442 72 I N -0.041 120.413 120.570 -0.193 0.000 2.493 72 I HA -0.198 3.997 4.170 0.041 0.000 0.254 72 I C 2.140 178.175 176.117 -0.137 0.000 1.160 72 I CA 1.048 62.212 61.300 -0.227 0.000 1.445 72 I CB -0.414 37.395 38.000 -0.318 0.000 1.086 72 I HN 0.308 nan 8.210 nan 0.000 0.433 73 A N -0.092 122.667 122.820 -0.103 0.000 1.978 73 A HA -0.197 4.147 4.320 0.041 0.000 0.220 73 A C 1.299 178.855 177.584 -0.046 0.000 1.170 73 A CA 0.905 52.903 52.037 -0.064 0.000 0.636 73 A CB -0.518 18.450 19.000 -0.054 0.000 0.810 73 A HN 0.349 nan 8.150 nan 0.000 0.448 74 Q N 0.405 120.176 119.800 -0.050 0.000 2.239 74 Q HA 0.037 4.401 4.340 0.041 0.000 0.286 74 Q C 1.019 177.009 176.000 -0.016 0.000 1.102 74 Q CA 0.269 56.053 55.803 -0.031 0.000 0.936 74 Q CB 0.338 29.056 28.738 -0.034 0.000 1.127 74 Q HN 0.600 nan 8.270 nan 0.000 0.380 75 E N 2.708 122.904 120.200 -0.007 0.000 2.197 75 E HA -0.379 3.995 4.350 0.041 0.000 0.205 75 E C 0.706 177.315 176.600 0.015 0.000 1.029 75 E CA 2.042 58.445 56.400 0.004 0.000 0.828 75 E CB 0.244 29.946 29.700 0.004 0.000 0.737 75 E HN 0.877 nan 8.360 nan 0.000 0.464 76 D N -0.264 120.144 120.400 0.015 0.000 2.133 76 D HA -0.228 4.437 4.640 0.041 0.000 0.192 76 D C 1.934 178.264 176.300 0.049 0.000 1.001 76 D CA 1.887 55.902 54.000 0.026 0.000 0.844 76 D CB -0.895 39.917 40.800 0.020 0.000 0.944 76 D HN 0.241 nan 8.370 nan 0.000 0.447 77 C N 1.048 120.381 119.300 0.055 0.000 2.430 77 C HA -0.004 4.480 4.460 0.041 0.000 0.288 77 C C 2.422 177.498 174.990 0.143 0.000 1.448 77 C CA 0.446 59.533 59.018 0.115 0.000 1.784 77 C CB -1.693 26.076 27.740 0.049 0.000 1.776 77 C HN 0.432 nan 8.230 nan 0.000 0.547 78 R N 1.597 122.147 120.500 0.083 0.000 2.200 78 R HA -0.086 4.279 4.340 0.041 0.000 0.234 78 R C 1.008 177.360 176.300 0.088 0.000 1.127 78 R CA 1.544 57.691 56.100 0.078 0.000 0.989 78 R CB -0.482 29.846 30.300 0.046 0.000 0.869 78 R HN 0.471 nan 8.270 nan 0.000 0.459 79 N N 0.823 119.573 118.700 0.083 0.000 2.380 79 N HA 0.171 4.935 4.740 0.041 0.000 0.255 79 N C -0.291 175.244 175.510 0.041 0.000 1.158 79 N CA 0.864 53.949 53.050 0.058 0.000 0.878 79 N CB 1.392 39.903 38.487 0.039 0.000 1.138 79 N HN 0.507 nan 8.380 nan 0.000 0.509 80 G N 1.044 109.897 108.800 0.089 0.000 2.612 80 G HA2 -0.070 3.915 3.960 0.041 0.000 0.686 80 G HA3 -0.070 3.915 3.960 0.041 0.000 0.686 80 G C -1.001 173.957 174.900 0.098 0.000 1.274 80 G CA -0.759 44.306 45.100 -0.059 0.000 0.849 80 G HN 0.203 nan 8.290 nan 0.000 0.595 81 F N -2.248 117.701 119.950 -0.002 0.000 2.779 81 F HA 0.874 5.415 4.527 0.024 0.000 0.316 81 F C -1.125 174.668 175.800 -0.012 0.000 1.164 81 F CA -1.608 56.387 58.000 -0.009 0.000 0.924 81 F CB 1.514 40.508 39.000 -0.009 0.000 1.348 81 F HN 0.959 nan 8.300 nan 0.000 0.467 82 L N 2.180 123.503 121.223 0.166 0.000 2.385 82 L HA 0.717 5.081 4.340 0.041 0.000 0.273 82 L C -1.815 175.175 176.870 0.200 0.000 0.990 82 L CA -0.740 54.144 54.840 0.073 0.000 0.821 82 L CB 1.886 43.953 42.059 0.014 0.000 1.279 82 L HN 0.762 nan 8.230 nan 0.000 0.412 83 L N 4.087 125.426 121.223 0.193 0.000 2.325 83 L HA 0.497 4.862 4.340 0.041 0.000 0.281 83 L C -1.296 175.640 176.870 0.110 0.000 1.004 83 L CA -0.496 54.465 54.840 0.202 0.000 0.823 83 L CB 1.777 44.013 42.059 0.294 0.000 1.236 83 L HN 0.621 nan 8.230 nan 0.000 0.415 84 D N 2.437 122.887 120.400 0.083 0.000 2.473 84 D HA 0.523 5.187 4.640 0.041 0.000 0.253 84 D C 0.602 176.934 176.300 0.053 0.000 1.233 84 D CA 0.545 54.565 54.000 0.033 0.000 0.908 84 D CB 1.419 42.217 40.800 -0.004 0.000 1.170 84 D HN 0.686 nan 8.370 nan 0.000 0.558 85 G N 2.860 111.698 108.800 0.063 0.000 2.176 85 G HA2 -0.200 3.785 3.960 0.041 0.000 0.232 85 G HA3 -0.200 3.785 3.960 0.041 0.000 0.232 85 G C -0.090 174.909 174.900 0.164 0.000 0.986 85 G CA 0.061 45.211 45.100 0.085 0.000 0.643 85 G HN 0.510 nan 8.290 nan 0.000 0.522 86 F N 2.385 122.343 119.950 0.014 0.000 2.591 86 F HA 0.697 5.243 4.527 0.032 0.000 0.309 86 F C -2.409 173.406 175.800 0.025 0.000 1.098 86 F CA -2.268 55.742 58.000 0.017 0.000 0.937 86 F CB 2.489 41.493 39.000 0.006 0.000 1.250 86 F HN -0.060 nan 8.300 nan 0.000 0.447 87 P HA 0.252 nan 4.420 nan 0.000 0.275 87 P C -0.615 176.526 177.300 -0.264 0.000 1.227 87 P CA -0.166 62.515 63.100 -0.698 0.000 0.781 87 P CB 1.799 33.100 31.700 -0.665 0.000 0.906 88 R N 1.013 121.358 120.500 -0.259 0.000 2.308 88 R HA 0.160 4.524 4.340 0.041 0.000 0.202 88 R C 0.581 176.809 176.300 -0.121 0.000 0.898 88 R CA 0.723 56.766 56.100 -0.096 0.000 1.046 88 R CB -0.012 30.276 30.300 -0.020 0.000 1.026 88 R HN 0.677 nan 8.270 nan 0.000 0.512 89 T N -3.873 110.565 114.554 -0.193 0.000 2.883 89 T HA 0.308 4.683 4.350 0.041 0.000 0.296 89 T C 1.166 175.725 174.700 -0.233 0.000 1.117 89 T CA -0.887 61.113 62.100 -0.167 0.000 1.006 89 T CB 0.959 69.760 68.868 -0.112 0.000 1.191 89 T HN -0.207 nan 8.240 nan 0.000 0.508 90 I N 0.801 121.254 120.570 -0.195 0.000 2.163 90 I HA -0.049 4.145 4.170 0.041 0.000 0.243 90 I C -0.704 175.313 176.117 -0.167 0.000 1.085 90 I CA 1.189 62.360 61.300 -0.216 0.000 1.347 90 I CB -2.371 35.583 38.000 -0.077 0.000 1.044 90 I HN 0.531 nan 8.210 nan 0.000 0.408 91 P HA -0.203 nan 4.420 nan 0.000 0.216 91 P C 1.747 178.991 177.300 -0.093 0.000 1.157 91 P CA 1.665 64.726 63.100 -0.065 0.000 0.880 91 P CB -0.103 31.573 31.700 -0.040 0.000 0.791 92 Q N -1.204 118.484 119.800 -0.187 0.000 2.167 92 Q HA -0.077 4.287 4.340 0.041 0.000 0.202 92 Q C 2.194 177.977 176.000 -0.362 0.000 0.970 92 Q CA 1.451 57.059 55.803 -0.324 0.000 0.855 92 Q CB -0.578 27.750 28.738 -0.684 0.000 0.911 92 Q HN 0.191 nan 8.270 nan 0.000 0.438 93 A N 1.177 123.785 122.820 -0.354 0.000 1.929 93 A HA -0.187 4.157 4.320 0.041 0.000 0.216 93 A C 1.597 179.133 177.584 -0.081 0.000 1.176 93 A CA 1.464 53.325 52.037 -0.292 0.000 0.628 93 A CB -0.246 18.287 19.000 -0.780 0.000 0.816 93 A HN 0.202 nan 8.150 nan 0.000 0.444 94 D N 0.237 120.608 120.400 -0.049 0.000 2.117 94 D HA -0.062 4.603 4.640 0.041 0.000 0.197 94 D C 2.238 178.585 176.300 0.079 0.000 0.987 94 D CA 1.468 55.512 54.000 0.074 0.000 0.829 94 D CB -0.375 40.461 40.800 0.060 0.000 0.961 94 D HN 0.397 nan 8.370 nan 0.000 0.460 95 A N 0.595 123.453 122.820 0.064 0.000 1.978 95 A HA -0.178 4.166 4.320 0.041 0.000 0.220 95 A C 2.251 179.916 177.584 0.135 0.000 1.170 95 A CA 1.308 53.406 52.037 0.102 0.000 0.636 95 A CB -0.522 18.562 19.000 0.141 0.000 0.810 95 A HN 0.187 nan 8.150 nan 0.000 0.448 96 M N -0.679 119.021 119.600 0.166 0.000 2.175 96 M HA -0.132 4.373 4.480 0.041 0.000 0.264 96 M C 2.052 178.445 176.300 0.155 0.000 1.063 96 M CA 1.418 56.832 55.300 0.190 0.000 1.119 96 M CB -0.284 32.460 32.600 0.241 0.000 1.377 96 M HN 0.332 nan 8.290 nan 0.000 0.415 97 K N 0.516 121.008 120.400 0.152 0.000 2.009 97 K HA -0.181 4.164 4.320 0.041 0.000 0.210 97 K C 1.883 178.540 176.600 0.095 0.000 1.049 97 K CA 1.692 58.059 56.287 0.134 0.000 0.929 97 K CB -0.416 32.164 32.500 0.134 0.000 0.714 97 K HN 0.514 nan 8.250 nan 0.000 0.440 98 E N 1.279 121.527 120.200 0.081 0.000 2.028 98 E HA -0.126 4.249 4.350 0.041 0.000 0.191 98 E C 1.910 178.545 176.600 0.058 0.000 0.988 98 E CA 1.135 57.571 56.400 0.060 0.000 0.799 98 E CB -0.400 29.330 29.700 0.050 0.000 0.755 98 E HN 0.209 nan 8.360 nan 0.000 0.447 99 A N 1.030 123.888 122.820 0.063 0.000 2.292 99 A HA 0.145 4.490 4.320 0.041 0.000 0.209 99 A C 1.871 179.486 177.584 0.052 0.000 1.209 99 A CA 1.418 53.485 52.037 0.050 0.000 0.746 99 A CB -1.015 18.012 19.000 0.046 0.000 0.764 99 A HN 0.582 nan 8.150 nan 0.000 0.492 100 G N -1.180 107.660 108.800 0.066 0.000 2.225 100 G HA2 -0.264 3.720 3.960 0.041 0.000 0.254 100 G HA3 -0.264 3.720 3.960 0.041 0.000 0.254 100 G C 0.231 175.186 174.900 0.092 0.000 0.988 100 G CA 0.155 45.296 45.100 0.069 0.000 0.625 100 G HN 0.607 nan 8.290 nan 0.000 0.527 101 I N 2.330 122.966 120.570 0.111 0.000 2.576 101 I HA 0.177 4.371 4.170 0.041 0.000 0.288 101 I C 0.582 176.818 176.117 0.199 0.000 1.126 101 I CA 0.248 61.646 61.300 0.164 0.000 1.362 101 I CB 0.122 38.207 38.000 0.141 0.000 1.419 101 I HN 0.171 nan 8.210 nan 0.000 0.533 102 N N 5.001 123.810 118.700 0.183 0.000 2.335 102 N HA 0.648 5.412 4.740 0.041 0.000 0.304 102 N C -0.831 174.754 175.510 0.124 0.000 1.135 102 N CA -0.669 52.473 53.050 0.153 0.000 0.817 102 N CB 2.865 41.415 38.487 0.105 0.000 1.294 102 N HN 0.326 nan 8.380 nan 0.000 0.497 103 V N -1.129 118.837 119.914 0.085 0.000 2.994 103 V HA 0.480 4.624 4.120 0.041 0.000 0.318 103 V C 0.128 176.185 176.094 -0.061 0.000 1.085 103 V CA -0.495 61.800 62.300 -0.008 0.000 0.998 103 V CB 2.061 33.871 31.823 -0.022 0.000 1.063 103 V HN 0.657 nan 8.190 nan 0.000 0.447 104 D N -0.481 119.843 120.400 -0.128 0.000 2.379 104 D HA 0.165 4.829 4.640 0.041 0.000 0.218 104 D C -0.624 175.360 176.300 -0.527 0.000 1.006 104 D CA 1.295 55.131 54.000 -0.274 0.000 0.893 104 D CB 0.646 41.316 40.800 -0.216 0.000 1.019 104 D HN 0.622 nan 8.370 nan 0.000 0.503 105 Y N 0.169 120.403 120.300 -0.109 0.000 2.477 105 Y HA 0.379 4.954 4.550 0.041 0.000 0.347 105 Y C -0.387 175.421 175.900 -0.153 0.000 0.981 105 Y CA -0.946 57.082 58.100 -0.120 0.000 1.033 105 Y CB 2.389 40.762 38.460 -0.146 0.000 1.245 105 Y HN -0.398 nan 8.280 nan 0.000 0.455 106 V N 4.960 124.868 119.914 -0.011 0.000 2.407 106 V HA 0.456 4.601 4.120 0.041 0.000 0.291 106 V C -0.697 175.220 176.094 -0.295 0.000 1.018 106 V CA -0.805 61.381 62.300 -0.190 0.000 0.842 106 V CB 1.412 33.099 31.823 -0.227 0.000 0.996 106 V HN 0.550 nan 8.190 nan 0.000 0.426 107 L N 4.218 125.330 121.223 -0.185 0.000 2.325 107 L HA 0.584 4.948 4.340 0.041 0.000 0.281 107 L C 0.048 176.874 176.870 -0.073 0.000 1.004 107 L CA -0.294 54.435 54.840 -0.185 0.000 0.823 107 L CB 1.997 44.017 42.059 -0.065 0.000 1.236 107 L HN 0.623 nan 8.230 nan 0.000 0.415 108 E N 3.167 123.249 120.200 -0.197 0.000 2.115 108 E HA 0.319 4.694 4.350 0.041 0.000 0.282 108 E C -1.374 175.228 176.600 0.003 0.000 0.987 108 E CA -0.741 55.669 56.400 0.016 0.000 0.797 108 E CB 0.834 30.569 29.700 0.058 0.000 1.086 108 E HN 0.284 nan 8.360 nan 0.000 0.397 109 F N 3.191 123.138 119.950 -0.006 0.000 2.390 109 F HA 0.161 4.711 4.527 0.039 0.000 0.361 109 F C 0.426 176.230 175.800 0.006 0.000 1.124 109 F CA -0.733 57.262 58.000 -0.009 0.000 1.149 109 F CB 0.794 39.781 39.000 -0.021 0.000 1.160 109 F HN 0.391 nan 8.300 nan 0.000 0.501 110 D N 3.355 123.804 120.400 0.081 0.000 2.317 110 D HA 0.531 5.196 4.640 0.041 0.000 0.234 110 D C -1.184 175.152 176.300 0.061 0.000 1.112 110 D CA -0.040 54.007 54.000 0.079 0.000 0.840 110 D CB 0.916 41.751 40.800 0.058 0.000 1.078 110 D HN 0.214 nan 8.370 nan 0.000 0.486 111 V N 5.642 125.592 119.914 0.060 0.000 2.789 111 V HA 0.497 4.641 4.120 0.041 0.000 0.311 111 V C -2.001 174.117 176.094 0.041 0.000 1.073 111 V CA -1.491 60.831 62.300 0.038 0.000 0.921 111 V CB 2.100 33.941 31.823 0.030 0.000 1.009 111 V HN 0.606 nan 8.190 nan 0.000 0.426 112 P HA 0.191 nan 4.420 nan 0.000 0.271 112 P C 0.016 177.345 177.300 0.048 0.000 1.216 112 P CA -0.048 63.079 63.100 0.044 0.000 0.771 112 P CB 1.031 32.748 31.700 0.029 0.000 0.864 113 D N 2.256 122.701 120.400 0.075 0.000 2.170 113 D HA -0.219 4.446 4.640 0.041 0.000 0.193 113 D C 1.513 177.850 176.300 0.062 0.000 1.004 113 D CA 1.717 55.769 54.000 0.086 0.000 0.860 113 D CB -0.160 40.712 40.800 0.119 0.000 0.931 113 D HN 0.511 nan 8.370 nan 0.000 0.448 114 E N -0.550 119.679 120.200 0.049 0.000 2.219 114 E HA -0.137 4.237 4.350 0.041 0.000 0.198 114 E C 1.703 178.329 176.600 0.042 0.000 0.998 114 E CA 0.492 56.916 56.400 0.041 0.000 0.818 114 E CB -0.105 29.613 29.700 0.029 0.000 0.741 114 E HN 0.226 nan 8.360 nan 0.000 0.477 115 L N 0.014 121.259 121.223 0.036 0.000 2.509 115 L HA -0.006 4.358 4.340 0.041 0.000 0.222 115 L C 1.549 178.458 176.870 0.066 0.000 1.123 115 L CA 0.580 55.444 54.840 0.040 0.000 0.856 115 L CB -0.121 41.942 42.059 0.006 0.000 0.985 115 L HN 0.170 nan 8.230 nan 0.000 0.456 116 I N -1.270 119.334 120.570 0.056 0.000 2.202 116 I HA -0.176 4.018 4.170 0.041 0.000 0.242 116 I C 2.461 178.621 176.117 0.073 0.000 1.091 116 I CA 1.025 62.357 61.300 0.053 0.000 1.368 116 I CB -1.085 36.932 38.000 0.028 0.000 1.058 116 I HN 0.008 nan 8.210 nan 0.000 0.410 117 V N 1.377 121.333 119.914 0.071 0.000 2.255 117 V HA -0.283 3.861 4.120 0.041 0.000 0.247 117 V C 2.146 178.297 176.094 0.096 0.000 1.051 117 V CA 2.067 64.410 62.300 0.071 0.000 1.018 117 V CB -0.719 31.140 31.823 0.060 0.000 0.641 117 V HN 0.335 nan 8.190 nan 0.000 0.445 118 D N -0.720 119.755 120.400 0.126 0.000 2.264 118 D HA -0.097 4.568 4.640 0.041 0.000 0.208 118 D C 2.372 178.840 176.300 0.281 0.000 0.966 118 D CA 0.797 54.901 54.000 0.174 0.000 0.864 118 D CB -0.189 40.735 40.800 0.205 0.000 0.933 118 D HN 0.388 nan 8.370 nan 0.000 0.499 119 R N 0.091 120.755 120.500 0.273 0.000 2.057 119 R HA 0.069 4.433 4.340 0.041 0.000 0.229 119 R C 2.410 178.898 176.300 0.313 0.000 1.136 119 R CA 0.623 56.921 56.100 0.329 0.000 0.952 119 R CB -0.116 30.301 30.300 0.195 0.000 0.848 119 R HN 0.199 nan 8.270 nan 0.000 0.430 120 I N 1.099 121.763 120.570 0.156 0.000 2.546 120 I HA -0.169 4.025 4.170 0.041 0.000 0.255 120 I C 2.196 178.330 176.117 0.028 0.000 1.163 120 I CA 0.725 62.074 61.300 0.081 0.000 1.457 120 I CB -0.014 38.016 38.000 0.050 0.000 1.092 120 I HN 0.087 nan 8.210 nan 0.000 0.434 121 V N -1.724 118.207 119.914 0.028 0.000 3.041 121 V HA 0.093 4.237 4.120 0.041 0.000 0.260 121 V C 1.817 177.830 176.094 -0.136 0.000 1.105 121 V CA 1.498 63.779 62.300 -0.031 0.000 1.125 121 V CB -1.038 30.781 31.823 -0.007 0.000 0.730 121 V HN 0.357 nan 8.190 nan 0.000 0.479 122 G N 0.220 108.844 108.800 -0.294 0.000 3.189 122 G HA2 0.160 4.144 3.960 0.041 0.000 0.225 122 G HA3 0.160 4.144 3.960 0.041 0.000 0.225 122 G C 0.712 175.158 174.900 -0.756 0.000 1.159 122 G CA -0.400 44.266 45.100 -0.722 0.000 0.763 122 G HN 0.542 nan 8.290 nan 0.000 0.549 123 R N 0.872 121.156 120.500 -0.361 0.000 2.390 123 R HA 0.438 4.802 4.340 0.041 0.000 0.291 123 R C -0.497 175.755 176.300 -0.081 0.000 1.070 123 R CA -0.315 55.697 56.100 -0.146 0.000 1.014 123 R CB 0.444 30.733 30.300 -0.018 0.000 1.007 123 R HN -0.077 nan 8.270 nan 0.000 0.466 124 R N 3.424 123.922 120.500 -0.003 0.000 2.628 124 R HA 0.349 4.714 4.340 0.041 0.000 0.288 124 R C -1.105 175.280 176.300 0.141 0.000 0.980 124 R CA -0.852 55.273 56.100 0.042 0.000 0.891 124 R CB 1.940 32.253 30.300 0.023 0.000 1.188 124 R HN 0.545 nan 8.270 nan 0.000 0.450 125 V N -1.350 118.636 119.914 0.119 0.000 2.715 125 V HA 0.438 4.582 4.120 0.041 0.000 0.310 125 V C 0.124 176.332 176.094 0.189 0.000 1.054 125 V CA -0.872 61.515 62.300 0.145 0.000 0.928 125 V CB 2.171 34.030 31.823 0.061 0.000 1.007 125 V HN 0.820 nan 8.190 nan 0.000 0.437 126 H N 3.360 122.515 119.070 0.141 0.000 2.821 126 H HA 0.495 5.076 4.556 0.041 0.000 0.262 126 H C 1.154 176.518 175.328 0.060 0.000 1.402 126 H CA 0.066 56.180 56.048 0.110 0.000 1.293 126 H CB 1.438 31.293 29.762 0.156 0.000 1.533 126 H HN 1.028 nan 8.280 nan 0.000 0.528 127 A N 6.498 129.238 122.820 -0.134 0.000 1.884 127 A HA -0.163 4.182 4.320 0.041 0.000 0.219 127 A C -0.303 177.128 177.584 -0.255 0.000 1.197 127 A CA 1.220 53.169 52.037 -0.148 0.000 0.637 127 A CB -1.358 17.587 19.000 -0.091 0.000 0.827 127 A HN 0.597 nan 8.150 nan 0.000 0.450 128 P HA -0.154 nan 4.420 nan 0.000 0.217 128 P C 1.438 178.599 177.300 -0.233 0.000 1.148 128 P CA 2.117 65.014 63.100 -0.339 0.000 0.834 128 P CB -0.065 31.409 31.700 -0.376 0.000 0.783 129 S N -3.985 111.559 115.700 -0.259 0.000 2.578 129 S HA 0.400 4.894 4.470 0.041 0.000 0.228 129 S C 1.528 176.127 174.600 -0.002 0.000 1.022 129 S CA 0.319 58.506 58.200 -0.021 0.000 0.967 129 S CB -0.357 62.950 63.200 0.179 0.000 0.914 129 S HN 0.261 nan 8.310 nan 0.000 0.515 130 G N 1.828 110.609 108.800 -0.032 0.000 2.155 130 G HA2 -0.290 3.694 3.960 0.041 0.000 0.257 130 G HA3 -0.290 3.694 3.960 0.041 0.000 0.257 130 G C 0.080 174.991 174.900 0.018 0.000 0.983 130 G CA 0.088 45.184 45.100 -0.008 0.000 0.676 130 G HN 0.592 nan 8.290 nan 0.000 0.528 131 R N -0.542 120.005 120.500 0.078 0.000 2.543 131 R HA 0.502 4.867 4.340 0.041 0.000 0.277 131 R C 0.017 176.287 176.300 -0.051 0.000 1.074 131 R CA 0.123 56.228 56.100 0.008 0.000 1.076 131 R CB 1.503 31.844 30.300 0.069 0.000 0.993 131 R HN 0.255 nan 8.270 nan 0.000 0.459 132 V N 4.480 124.247 119.914 -0.246 0.000 2.769 132 V HA 0.569 4.713 4.120 0.041 0.000 0.312 132 V C -1.524 174.324 176.094 -0.410 0.000 1.061 132 V CA -0.515 61.676 62.300 -0.181 0.000 0.931 132 V CB 1.499 33.277 31.823 -0.075 0.000 1.010 132 V HN 0.672 nan 8.190 nan 0.000 0.433 133 Y N 3.743 124.068 120.300 0.042 0.000 2.669 133 Y HA 0.654 5.229 4.550 0.042 0.000 0.335 133 Y C -0.346 175.586 175.900 0.054 0.000 1.116 133 Y CA -0.868 57.261 58.100 0.049 0.000 1.081 133 Y CB 1.770 40.243 38.460 0.022 0.000 1.297 133 Y HN 0.686 nan 8.280 nan 0.000 0.484 134 H N 0.748 119.908 119.070 0.150 0.000 2.782 134 H HA 0.278 4.858 4.556 0.040 0.000 0.347 134 H C 0.439 175.744 175.328 -0.038 0.000 1.038 134 H CA -0.408 55.646 56.048 0.011 0.000 1.255 134 H CB 2.388 32.130 29.762 -0.033 0.000 1.623 134 H HN 0.642 nan 8.280 nan 0.000 0.525 135 V N 2.876 122.657 119.914 -0.222 0.000 2.688 135 V HA -0.154 3.990 4.120 0.041 0.000 0.256 135 V C 1.317 177.394 176.094 -0.028 0.000 1.084 135 V CA 1.802 64.041 62.300 -0.102 0.000 1.103 135 V CB -0.331 31.406 31.823 -0.144 0.000 0.688 135 V HN 0.496 nan 8.190 nan 0.000 0.480 136 K N -1.223 119.178 120.400 0.002 0.000 2.329 136 K HA 0.371 4.715 4.320 0.041 0.000 0.198 136 K C 1.544 178.203 176.600 0.098 0.000 1.085 136 K CA 0.646 56.918 56.287 -0.025 0.000 0.961 136 K CB 0.146 32.506 32.500 -0.233 0.000 0.971 136 K HN 0.465 nan 8.250 nan 0.000 0.502 137 F N 0.105 120.152 119.950 0.161 0.000 2.717 137 F HA 0.267 4.818 4.527 0.040 0.000 0.297 137 F C 0.393 176.216 175.800 0.040 0.000 1.113 137 F CA -0.225 57.765 58.000 -0.016 0.000 1.319 137 F CB 0.189 39.044 39.000 -0.242 0.000 1.097 137 F HN -0.067 nan 8.300 nan 0.000 0.595 138 N N 0.660 119.517 118.700 0.262 0.000 2.700 138 N HA 0.190 4.955 4.740 0.041 0.000 0.242 138 N C -3.154 172.496 175.510 0.233 0.000 1.541 138 N CA -1.202 51.973 53.050 0.209 0.000 0.764 138 N CB 1.304 39.900 38.487 0.180 0.000 1.319 138 N HN -0.194 nan 8.380 nan 0.000 0.518 139 P HA 0.278 nan 4.420 nan 0.000 0.277 139 P C -2.439 174.946 177.300 0.142 0.000 1.240 139 P CA -0.867 62.313 63.100 0.133 0.000 0.798 139 P CB 0.473 32.213 31.700 0.067 0.000 0.979 140 P HA 0.059 nan 4.420 nan 0.000 0.274 140 P C 0.565 177.828 177.300 -0.061 0.000 1.260 140 P CA -0.144 62.861 63.100 -0.157 0.000 0.793 140 P CB 1.120 32.493 31.700 -0.545 0.000 1.048 141 K N -0.288 120.076 120.400 -0.060 0.000 2.062 141 K HA 0.043 4.388 4.320 0.041 0.000 0.205 141 K C 0.155 176.729 176.600 -0.044 0.000 1.051 141 K CA 0.960 57.231 56.287 -0.026 0.000 0.941 141 K CB 0.019 32.511 32.500 -0.015 0.000 0.719 141 K HN 0.209 nan 8.250 nan 0.000 0.440 142 V N 1.944 121.812 119.914 -0.076 0.000 2.540 142 V HA 0.130 4.274 4.120 0.041 0.000 0.302 142 V C -0.761 175.273 176.094 -0.101 0.000 1.035 142 V CA -1.004 61.253 62.300 -0.071 0.000 0.873 142 V CB 1.474 33.258 31.823 -0.067 0.000 0.992 142 V HN 0.260 nan 8.190 nan 0.000 0.428 143 E N 3.284 123.436 120.200 -0.080 0.000 2.465 143 E HA 0.257 4.631 4.350 0.041 0.000 0.260 143 E C 1.246 177.783 176.600 -0.104 0.000 0.980 143 E CA 1.054 57.401 56.400 -0.088 0.000 0.927 143 E CB 0.383 30.047 29.700 -0.060 0.000 0.934 143 E HN 1.129 nan 8.360 nan 0.000 0.459 144 G N 3.776 112.498 108.800 -0.131 0.000 2.166 144 G HA2 -0.253 3.731 3.960 0.041 0.000 0.260 144 G HA3 -0.253 3.731 3.960 0.041 0.000 0.260 144 G C -0.237 174.582 174.900 -0.136 0.000 0.986 144 G CA 0.608 45.635 45.100 -0.121 0.000 0.683 144 G HN 0.446 nan 8.290 nan 0.000 0.527 145 K N 0.196 120.485 120.400 -0.185 0.000 2.328 145 K HA 0.491 4.836 4.320 0.041 0.000 0.246 145 K C -0.693 175.735 176.600 -0.286 0.000 0.955 145 K CA -1.004 55.179 56.287 -0.174 0.000 0.817 145 K CB 1.788 34.211 32.500 -0.128 0.000 1.208 145 K HN 0.166 nan 8.250 nan 0.000 0.432 146 D N 0.614 120.861 120.400 -0.255 0.000 2.345 146 D HA 0.041 4.705 4.640 0.041 0.000 0.247 146 D C 0.379 176.576 176.300 -0.173 0.000 1.108 146 D CA 0.185 54.020 54.000 -0.276 0.000 0.894 146 D CB 0.855 41.407 40.800 -0.413 0.000 1.203 146 D HN 0.279 nan 8.370 nan 0.000 0.430 147 D N 2.206 122.576 120.400 -0.049 0.000 2.117 147 D HA -0.115 4.549 4.640 0.041 0.000 0.198 147 D C 1.919 178.215 176.300 -0.007 0.000 0.982 147 D CA 0.803 54.806 54.000 0.005 0.000 0.828 147 D CB 0.061 40.935 40.800 0.123 0.000 0.967 147 D HN 0.235 nan 8.370 nan 0.000 0.464 148 V N 0.593 120.505 119.914 -0.003 0.000 2.407 148 V HA -0.133 4.012 4.120 0.041 0.000 0.245 148 V C 2.363 178.425 176.094 -0.054 0.000 1.041 148 V CA 2.126 64.415 62.300 -0.017 0.000 1.040 148 V CB -0.381 31.447 31.823 0.008 0.000 0.671 148 V HN 0.365 nan 8.190 nan 0.000 0.455 149 T N -3.873 110.605 114.554 -0.125 0.000 3.001 149 T HA 0.332 4.707 4.350 0.041 0.000 0.251 149 T C 1.596 176.241 174.700 -0.092 0.000 1.040 149 T CA 0.855 62.892 62.100 -0.105 0.000 0.985 149 T CB 0.844 69.631 68.868 -0.134 0.000 1.011 149 T HN 0.841 nan 8.240 nan 0.000 0.509 150 G N 1.507 110.239 108.800 -0.113 0.000 2.189 150 G HA2 -0.265 3.720 3.960 0.041 0.000 0.267 150 G HA3 -0.265 3.720 3.960 0.041 0.000 0.267 150 G C -0.148 174.700 174.900 -0.087 0.000 0.975 150 G CA 0.325 45.371 45.100 -0.090 0.000 0.644 150 G HN 0.666 nan 8.290 nan 0.000 0.537 151 E N 0.326 120.462 120.200 -0.106 0.000 2.373 151 E HA 0.422 4.796 4.350 0.041 0.000 0.263 151 E C 0.356 176.946 176.600 -0.016 0.000 1.073 151 E CA -0.546 55.837 56.400 -0.029 0.000 0.894 151 E CB 0.549 30.289 29.700 0.065 0.000 1.008 151 E HN 0.300 nan 8.360 nan 0.000 0.420 152 E N 1.536 121.747 120.200 0.019 0.000 2.415 152 E HA 0.009 4.383 4.350 0.041 0.000 0.263 152 E C -0.951 175.674 176.600 0.043 0.000 0.995 152 E CA 0.182 56.587 56.400 0.009 0.000 0.915 152 E CB 0.313 30.018 29.700 0.008 0.000 0.951 152 E HN 0.253 nan 8.360 nan 0.000 0.449 153 L N 3.575 124.801 121.223 0.004 0.000 2.375 153 L HA 0.453 4.818 4.340 0.041 0.000 0.271 153 L C 0.736 177.618 176.870 0.020 0.000 1.107 153 L CA -0.587 54.273 54.840 0.033 0.000 0.806 153 L CB 1.255 43.298 42.059 -0.026 0.000 1.146 153 L HN 0.652 nan 8.230 nan 0.000 0.447 154 T N -2.499 112.075 114.554 0.033 0.000 2.883 154 T HA 0.632 5.006 4.350 0.041 0.000 0.284 154 T C -0.179 174.524 174.700 0.006 0.000 1.041 154 T CA -0.727 61.380 62.100 0.011 0.000 1.007 154 T CB 1.803 70.677 68.868 0.009 0.000 1.220 154 T HN 0.617 nan 8.240 nan 0.000 0.552 155 T N -0.718 113.833 114.554 -0.006 0.000 2.824 155 T HA 0.591 4.965 4.350 0.041 0.000 0.280 155 T C -0.199 174.497 174.700 -0.007 0.000 0.995 155 T CA -1.013 61.080 62.100 -0.012 0.000 1.009 155 T CB 0.882 69.737 68.868 -0.022 0.000 0.955 155 T HN 0.669 nan 8.240 nan 0.000 0.452 156 R N 1.985 122.481 120.500 -0.006 0.000 2.389 156 R HA 0.244 4.609 4.340 0.041 0.000 0.295 156 R C 0.912 177.209 176.300 -0.006 0.000 1.075 156 R CA -0.747 55.350 56.100 -0.005 0.000 1.005 156 R CB 0.708 31.006 30.300 -0.003 0.000 0.987 156 R HN 0.626 nan 8.270 nan 0.000 0.452 157 K N 1.762 122.159 120.400 -0.005 0.000 2.049 157 K HA -0.247 4.098 4.320 0.041 0.000 0.219 157 K C 1.245 177.845 176.600 -0.001 0.000 1.056 157 K CA 2.288 58.573 56.287 -0.003 0.000 0.946 157 K CB -0.276 32.223 32.500 -0.002 0.000 0.723 157 K HN 0.705 nan 8.250 nan 0.000 0.453 158 D N 0.340 120.741 120.400 0.001 0.000 2.378 158 D HA -0.101 4.564 4.640 0.041 0.000 0.227 158 D C -0.411 175.891 176.300 0.005 0.000 1.012 158 D CA 0.441 54.444 54.000 0.004 0.000 0.905 158 D CB -0.353 40.451 40.800 0.006 0.000 0.895 158 D HN 0.057 nan 8.370 nan 0.000 0.532 159 D N 1.809 122.209 120.400 0.001 0.000 2.713 159 D HA 0.085 4.749 4.640 0.041 0.000 0.229 159 D C 0.252 176.552 176.300 0.000 0.000 1.136 159 D CA 0.052 54.052 54.000 0.000 0.000 1.010 159 D CB -0.038 40.758 40.800 -0.007 0.000 1.084 159 D HN 0.383 nan 8.370 nan 0.000 0.495 160 Q N -0.683 119.121 119.800 0.006 0.000 2.456 160 Q HA 0.265 4.629 4.340 0.041 0.000 0.283 160 Q C 0.844 176.853 176.000 0.015 0.000 1.084 160 Q CA -0.753 55.054 55.803 0.008 0.000 0.801 160 Q CB 1.619 30.360 28.738 0.005 0.000 1.434 160 Q HN 0.113 nan 8.270 nan 0.000 0.419 161 E N 0.937 121.148 120.200 0.018 0.000 2.113 161 E HA -0.310 4.064 4.350 0.041 0.000 0.210 161 E C 0.948 177.564 176.600 0.027 0.000 1.040 161 E CA 2.347 58.762 56.400 0.025 0.000 0.847 161 E CB 0.279 29.994 29.700 0.024 0.000 0.755 161 E HN 0.601 nan 8.360 nan 0.000 0.459 162 E N -0.302 119.912 120.200 0.023 0.000 2.072 162 E HA -0.114 4.261 4.350 0.041 0.000 0.191 162 E C 2.274 178.889 176.600 0.026 0.000 0.985 162 E CA 1.666 58.081 56.400 0.024 0.000 0.801 162 E CB -0.569 29.143 29.700 0.020 0.000 0.750 162 E HN 0.394 nan 8.360 nan 0.000 0.452 163 T N 1.402 115.969 114.554 0.022 0.000 2.746 163 T HA -0.093 4.282 4.350 0.041 0.000 0.267 163 T C 2.221 176.937 174.700 0.028 0.000 1.039 163 T CA 1.266 63.380 62.100 0.023 0.000 1.142 163 T CB -0.352 68.526 68.868 0.017 0.000 0.866 163 T HN -0.037 nan 8.240 nan 0.000 0.444 164 V N 1.571 121.502 119.914 0.028 0.000 2.343 164 V HA -0.200 3.944 4.120 0.041 0.000 0.247 164 V C 2.653 178.772 176.094 0.042 0.000 1.051 164 V CA 1.639 63.958 62.300 0.031 0.000 1.036 164 V CB -0.640 31.201 31.823 0.031 0.000 0.654 164 V HN 0.380 nan 8.190 nan 0.000 0.451 165 R N 0.160 120.688 120.500 0.046 0.000 2.091 165 R HA -0.168 4.197 4.340 0.041 0.000 0.238 165 R C 2.425 178.765 176.300 0.066 0.000 1.136 165 R CA 1.609 57.745 56.100 0.059 0.000 0.959 165 R CB -0.349 29.980 30.300 0.049 0.000 0.856 165 R HN 0.514 nan 8.270 nan 0.000 0.437 166 K N 0.151 120.583 120.400 0.053 0.000 2.063 166 K HA -0.130 4.215 4.320 0.041 0.000 0.208 166 K C 2.170 178.808 176.600 0.063 0.000 1.048 166 K CA 1.249 57.568 56.287 0.053 0.000 0.928 166 K CB -0.116 32.408 32.500 0.040 0.000 0.713 166 K HN 0.150 nan 8.250 nan 0.000 0.442 167 R N 0.748 121.282 120.500 0.056 0.000 2.096 167 R HA -0.072 4.292 4.340 0.041 0.000 0.235 167 R C 2.370 178.721 176.300 0.084 0.000 1.127 167 R CA 1.009 57.145 56.100 0.059 0.000 0.968 167 R CB -0.376 29.946 30.300 0.037 0.000 0.861 167 R HN 0.224 nan 8.270 nan 0.000 0.440 168 L N 0.390 121.667 121.223 0.090 0.000 2.109 168 L HA -0.133 4.231 4.340 0.041 0.000 0.207 168 L C 2.313 179.327 176.870 0.239 0.000 1.086 168 L CA 0.764 55.682 54.840 0.130 0.000 0.760 168 L CB -0.133 42.019 42.059 0.155 0.000 0.910 168 L HN 0.012 nan 8.230 nan 0.000 0.437 169 V N -0.453 119.587 119.914 0.209 0.000 2.343 169 V HA -0.248 3.897 4.120 0.041 0.000 0.247 169 V C 2.442 178.629 176.094 0.156 0.000 1.051 169 V CA 1.574 64.002 62.300 0.213 0.000 1.036 169 V CB -0.479 31.419 31.823 0.125 0.000 0.654 169 V HN 0.440 nan 8.190 nan 0.000 0.451 170 E N -0.615 119.649 120.200 0.106 0.000 2.110 170 E HA -0.233 4.141 4.350 0.041 0.000 0.193 170 E C 2.043 178.668 176.600 0.040 0.000 0.988 170 E CA 1.481 57.920 56.400 0.064 0.000 0.804 170 E CB -0.359 29.375 29.700 0.057 0.000 0.745 170 E HN 0.775 nan 8.360 nan 0.000 0.458 171 Y N 1.743 122.006 120.300 -0.061 0.000 2.145 171 Y HA -0.253 4.321 4.550 0.040 0.000 0.286 171 Y C 2.395 178.202 175.900 -0.156 0.000 1.145 171 Y CA 1.874 59.890 58.100 -0.140 0.000 1.148 171 Y CB -0.356 37.958 38.460 -0.243 0.000 0.981 171 Y HN 0.133 nan 8.280 nan 0.000 0.507 172 H N 0.044 119.106 119.070 -0.012 0.000 2.352 172 H HA -0.152 4.428 4.556 0.041 0.000 0.299 172 H C 2.050 177.307 175.328 -0.117 0.000 1.097 172 H CA 2.119 58.123 56.048 -0.072 0.000 1.311 172 H CB -0.179 29.617 29.762 0.055 0.000 1.377 172 H HN 0.582 nan 8.280 nan 0.000 0.504 173 Q N -1.059 118.758 119.800 0.029 0.000 2.163 173 Q HA -0.003 4.361 4.340 0.041 0.000 0.198 173 Q C 1.952 177.918 176.000 -0.057 0.000 0.954 173 Q CA 0.756 56.557 55.803 -0.004 0.000 0.851 173 Q CB 0.391 29.138 28.738 0.015 0.000 0.928 173 Q HN 0.286 nan 8.270 nan 0.000 0.459 174 M N -0.976 118.568 119.600 -0.094 0.000 2.718 174 M HA 0.091 4.596 4.480 0.041 0.000 0.259 174 M C 1.815 178.018 176.300 -0.161 0.000 1.240 174 M CA 1.148 56.388 55.300 -0.101 0.000 1.210 174 M CB -0.612 31.951 32.600 -0.063 0.000 1.281 174 M HN 0.039 nan 8.290 nan 0.000 0.515 175 T N 0.926 115.314 114.554 -0.277 0.000 3.010 175 T HA 0.221 4.596 4.350 0.041 0.000 0.252 175 T C 2.009 176.457 174.700 -0.421 0.000 1.047 175 T CA 0.993 62.904 62.100 -0.316 0.000 1.140 175 T CB -0.222 68.484 68.868 -0.271 0.000 0.885 175 T HN 0.337 nan 8.240 nan 0.000 0.464 176 A N 2.572 124.998 122.820 -0.657 0.000 1.958 176 A HA -0.066 4.278 4.320 0.041 0.000 0.221 176 A C 0.069 177.579 177.584 -0.124 0.000 1.178 176 A CA 1.402 53.206 52.037 -0.388 0.000 0.642 176 A CB -1.703 17.133 19.000 -0.273 0.000 0.816 176 A HN 0.377 nan 8.150 nan 0.000 0.453 177 P HA -0.098 nan 4.420 nan 0.000 0.223 177 P C 1.150 178.461 177.300 0.018 0.000 1.144 177 P CA 0.629 63.714 63.100 -0.026 0.000 0.783 177 P CB -0.117 31.566 31.700 -0.029 0.000 0.771 178 L N -1.624 119.605 121.223 0.011 0.000 2.275 178 L HA -0.113 4.252 4.340 0.041 0.000 0.215 178 L C 2.135 179.153 176.870 0.246 0.000 1.119 178 L CA 0.895 55.783 54.840 0.080 0.000 0.790 178 L CB -0.555 41.559 42.059 0.092 0.000 0.919 178 L HN 0.004 nan 8.230 nan 0.000 0.443 179 I N -0.217 120.477 120.570 0.205 0.000 2.179 179 I HA -0.209 3.986 4.170 0.041 0.000 0.242 179 I C 2.619 178.770 176.117 0.056 0.000 1.088 179 I CA 1.525 62.965 61.300 0.233 0.000 1.357 179 I CB -0.744 37.369 38.000 0.187 0.000 1.051 179 I HN 0.244 nan 8.210 nan 0.000 0.409 180 G N -0.332 108.483 108.800 0.025 0.000 2.422 180 G HA2 -0.321 3.663 3.960 0.041 0.000 0.218 180 G HA3 -0.321 3.663 3.960 0.041 0.000 0.218 180 G C 1.633 176.507 174.900 -0.042 0.000 1.146 180 G CA 0.624 45.703 45.100 -0.035 0.000 0.769 180 G HN 0.332 nan 8.290 nan 0.000 0.547 181 Y N 0.470 120.674 120.300 -0.160 0.000 2.145 181 Y HA -0.142 4.428 4.550 0.034 0.000 0.286 181 Y C 2.405 178.079 175.900 -0.376 0.000 1.145 181 Y CA 1.504 59.419 58.100 -0.309 0.000 1.148 181 Y CB -0.201 37.994 38.460 -0.441 0.000 0.981 181 Y HN 0.258 nan 8.280 nan 0.000 0.507 182 Y N -1.091 119.392 120.300 0.304 0.000 2.519 182 Y HA -0.029 4.541 4.550 0.033 0.000 0.287 182 Y C 2.597 178.527 175.900 0.049 0.000 1.128 182 Y CA 0.986 59.248 58.100 0.269 0.000 1.282 182 Y CB -0.477 38.263 38.460 0.466 0.000 1.027 182 Y HN 0.029 nan 8.280 nan 0.000 0.551 183 S N -0.135 115.478 115.700 -0.145 0.000 2.383 183 S HA -0.172 4.323 4.470 0.041 0.000 0.227 183 S C 2.006 176.531 174.600 -0.126 0.000 1.026 183 S CA 1.122 59.140 58.200 -0.303 0.000 0.981 183 S CB -0.113 62.860 63.200 -0.377 0.000 0.818 183 S HN 0.375 nan 8.310 nan 0.000 0.472 184 K N 0.866 121.189 120.400 -0.129 0.000 2.057 184 K HA -0.082 4.263 4.320 0.041 0.000 0.206 184 K C 2.052 178.591 176.600 -0.102 0.000 1.050 184 K CA 1.053 57.257 56.287 -0.138 0.000 0.935 184 K CB 0.023 32.394 32.500 -0.215 0.000 0.715 184 K HN 0.213 nan 8.250 nan 0.000 0.439 185 E N 0.206 120.363 120.200 -0.071 0.000 2.051 185 E HA -0.169 4.205 4.350 0.041 0.000 0.192 185 E C 1.953 178.585 176.600 0.055 0.000 0.991 185 E CA 1.213 57.620 56.400 0.011 0.000 0.799 185 E CB -0.260 29.529 29.700 0.149 0.000 0.748 185 E HN 0.337 nan 8.360 nan 0.000 0.449 186 A N 1.301 124.179 122.820 0.095 0.000 2.019 186 A HA -0.198 4.146 4.320 0.041 0.000 0.219 186 A C 2.034 179.634 177.584 0.027 0.000 1.164 186 A CA 1.445 53.532 52.037 0.083 0.000 0.644 186 A CB -0.398 18.690 19.000 0.147 0.000 0.805 186 A HN 0.203 nan 8.150 nan 0.000 0.449 187 E N -0.429 119.768 120.200 -0.004 0.000 2.072 187 E HA -0.053 4.321 4.350 0.041 0.000 0.191 187 E C 2.259 178.847 176.600 -0.021 0.000 0.985 187 E CA 0.859 57.247 56.400 -0.021 0.000 0.801 187 E CB -0.210 29.464 29.700 -0.043 0.000 0.750 187 E HN 0.618 nan 8.360 nan 0.000 0.452 188 A N -0.120 122.685 122.820 -0.025 0.000 2.015 188 A HA 0.055 4.400 4.320 0.041 0.000 0.219 188 A C 1.895 179.472 177.584 -0.011 0.000 1.163 188 A CA 1.470 53.493 52.037 -0.024 0.000 0.646 188 A CB -0.276 18.704 19.000 -0.033 0.000 0.806 188 A HN 0.406 nan 8.150 nan 0.000 0.448 189 G N -1.561 107.238 108.800 -0.002 0.000 2.192 189 G HA2 -0.183 3.801 3.960 0.041 0.000 0.193 189 G HA3 -0.183 3.801 3.960 0.041 0.000 0.193 189 G C 0.235 175.135 174.900 -0.001 0.000 0.999 189 G CA 0.353 45.451 45.100 -0.003 0.000 0.659 189 G HN 0.434 nan 8.290 nan 0.000 0.503 190 N N 0.523 119.233 118.700 0.016 0.000 2.362 190 N HA 0.404 5.168 4.740 0.041 0.000 0.204 190 N C 0.368 175.902 175.510 0.041 0.000 1.166 190 N CA 1.173 54.240 53.050 0.028 0.000 0.831 190 N CB 0.759 39.272 38.487 0.044 0.000 1.008 190 N HN 0.466 nan 8.380 nan 0.000 0.472 191 T N -1.064 113.503 114.554 0.023 0.000 2.722 191 T HA 0.248 4.622 4.350 0.041 0.000 0.314 191 T C -1.897 172.781 174.700 -0.037 0.000 1.675 191 T CA -0.807 61.291 62.100 -0.004 0.000 1.003 191 T CB 1.067 70.000 68.868 0.110 0.000 1.602 191 T HN -0.102 nan 8.240 nan 0.000 0.496 192 K N 1.405 121.726 120.400 -0.131 0.000 2.292 192 K HA 0.659 5.003 4.320 0.041 0.000 0.257 192 K C -1.890 174.742 176.600 0.053 0.000 0.940 192 K CA -0.659 55.569 56.287 -0.098 0.000 0.811 192 K CB 1.256 33.547 32.500 -0.348 0.000 1.120 192 K HN 0.552 nan 8.250 nan 0.000 0.428 193 Y N 2.133 122.455 120.300 0.037 0.000 2.377 193 Y HA 0.669 5.242 4.550 0.038 0.000 0.339 193 Y C -1.147 174.797 175.900 0.073 0.000 1.011 193 Y CA -0.400 57.744 58.100 0.074 0.000 1.093 193 Y CB 1.887 40.397 38.460 0.083 0.000 1.201 193 Y HN 0.672 nan 8.280 nan 0.000 0.455 194 A N 6.064 128.787 122.820 -0.162 0.000 2.520 194 A HA 0.556 4.901 4.320 0.041 0.000 0.298 194 A C -1.753 175.730 177.584 -0.169 0.000 1.051 194 A CA -1.026 50.983 52.037 -0.046 0.000 0.690 194 A CB 1.577 20.557 19.000 -0.033 0.000 1.281 194 A HN 0.668 nan 8.150 nan 0.000 0.402 195 K N 1.259 121.638 120.400 -0.036 0.000 2.164 195 K HA 0.726 5.070 4.320 0.041 0.000 0.258 195 K C -0.661 175.853 176.600 -0.142 0.000 0.951 195 K CA -0.493 55.758 56.287 -0.061 0.000 0.844 195 K CB 1.592 34.140 32.500 0.079 0.000 1.099 195 K HN 0.979 nan 8.250 nan 0.000 0.435 196 V N -0.126 119.638 119.914 -0.250 0.000 2.769 196 V HA 0.373 4.518 4.120 0.041 0.000 0.312 196 V C -0.672 175.320 176.094 -0.169 0.000 1.061 196 V CA -1.033 61.108 62.300 -0.266 0.000 0.931 196 V CB 1.678 33.209 31.823 -0.487 0.000 1.010 196 V HN 0.823 nan 8.190 nan 0.000 0.433 197 D N 3.043 123.379 120.400 -0.107 0.000 2.359 197 D HA 0.307 4.971 4.640 0.041 0.000 0.250 197 D C 1.264 177.538 176.300 -0.042 0.000 1.264 197 D CA 0.644 54.611 54.000 -0.055 0.000 0.911 197 D CB 1.115 41.889 40.800 -0.043 0.000 1.056 197 D HN 0.906 nan 8.370 nan 0.000 0.499 198 G N 2.524 111.326 108.800 0.002 0.000 2.776 198 G HA2 -0.165 3.819 3.960 0.041 0.000 0.209 198 G HA3 -0.165 3.819 3.960 0.041 0.000 0.209 198 G C 1.312 176.226 174.900 0.024 0.000 1.145 198 G CA 0.942 46.083 45.100 0.068 0.000 0.791 198 G HN 0.576 nan 8.290 nan 0.000 0.530 199 T N -2.146 112.400 114.554 -0.014 0.000 3.065 199 T HA 0.235 4.609 4.350 0.041 0.000 0.252 199 T C 1.096 175.755 174.700 -0.067 0.000 1.099 199 T CA -0.117 61.954 62.100 -0.047 0.000 1.063 199 T CB 0.218 69.056 68.868 -0.051 0.000 0.948 199 T HN 0.138 nan 8.240 nan 0.000 0.506 200 K N 2.383 122.755 120.400 -0.048 0.000 2.319 200 K HA 0.265 4.609 4.320 0.041 0.000 0.265 200 K C -2.537 174.033 176.600 -0.050 0.000 1.000 200 K CA -1.698 54.558 56.287 -0.052 0.000 0.943 200 K CB 0.006 32.478 32.500 -0.047 0.000 0.950 200 K HN 0.127 nan 8.250 nan 0.000 0.485 201 P HA -0.130 nan 4.420 nan 0.000 0.264 201 P C 0.804 178.086 177.300 -0.030 0.000 1.179 201 P CA 0.044 63.119 63.100 -0.041 0.000 0.763 201 P CB 0.472 32.149 31.700 -0.038 0.000 0.806 202 V N 3.112 123.018 119.914 -0.014 0.000 2.317 202 V HA -0.342 3.802 4.120 0.041 0.000 0.251 202 V C 2.217 178.284 176.094 -0.044 0.000 1.065 202 V CA 2.758 65.053 62.300 -0.007 0.000 1.049 202 V CB -1.452 30.378 31.823 0.013 0.000 0.651 202 V HN 0.728 nan 8.190 nan 0.000 0.450 203 A N -1.256 121.533 122.820 -0.053 0.000 2.014 203 A HA -0.177 4.168 4.320 0.041 0.000 0.218 203 A C 2.189 179.710 177.584 -0.106 0.000 1.163 203 A CA 1.528 53.512 52.037 -0.088 0.000 0.652 203 A CB -0.348 18.614 19.000 -0.063 0.000 0.808 203 A HN 0.626 nan 8.150 nan 0.000 0.449 204 E N -0.411 119.742 120.200 -0.077 0.000 2.076 204 E HA -0.078 4.296 4.350 0.041 0.000 0.190 204 E C 1.949 178.496 176.600 -0.090 0.000 0.979 204 E CA 1.066 57.419 56.400 -0.077 0.000 0.807 204 E CB -0.093 29.572 29.700 -0.058 0.000 0.761 204 E HN 0.390 nan 8.360 nan 0.000 0.454 205 V N 1.443 121.312 119.914 -0.075 0.000 2.343 205 V HA -0.267 3.877 4.120 0.041 0.000 0.247 205 V C 2.442 178.466 176.094 -0.117 0.000 1.051 205 V CA 1.837 64.097 62.300 -0.068 0.000 1.036 205 V CB -0.558 31.270 31.823 0.009 0.000 0.654 205 V HN 0.236 nan 8.190 nan 0.000 0.451 206 R N 0.457 120.841 120.500 -0.194 0.000 2.103 206 R HA -0.220 4.144 4.340 0.041 0.000 0.242 206 R C 2.269 178.311 176.300 -0.430 0.000 1.142 206 R CA 1.897 57.719 56.100 -0.464 0.000 0.960 206 R CB -0.434 29.540 30.300 -0.544 0.000 0.858 206 R HN 0.490 nan 8.270 nan 0.000 0.439 207 A N 1.300 123.970 122.820 -0.249 0.000 1.877 207 A HA -0.169 4.175 4.320 0.041 0.000 0.216 207 A C 1.678 179.200 177.584 -0.103 0.000 1.186 207 A CA 1.785 53.727 52.037 -0.158 0.000 0.620 207 A CB -0.472 18.464 19.000 -0.107 0.000 0.822 207 A HN 0.440 nan 8.150 nan 0.000 0.443 208 D N 0.105 120.445 120.400 -0.100 0.000 2.144 208 D HA -0.119 4.545 4.640 0.041 0.000 0.199 208 D C 1.963 178.218 176.300 -0.075 0.000 0.984 208 D CA 0.983 54.934 54.000 -0.082 0.000 0.834 208 D CB -0.310 40.429 40.800 -0.101 0.000 0.955 208 D HN 0.449 nan 8.370 nan 0.000 0.465 209 L N 0.677 121.857 121.223 -0.072 0.000 2.027 209 L HA -0.127 4.237 4.340 0.041 0.000 0.206 209 L C 2.526 179.447 176.870 0.084 0.000 1.074 209 L CA 1.022 55.860 54.840 -0.004 0.000 0.745 209 L CB -0.281 41.852 42.059 0.124 0.000 0.898 209 L HN -0.035 nan 8.230 nan 0.000 0.433 210 E N 0.238 120.517 120.200 0.132 0.000 2.085 210 E HA -0.278 4.097 4.350 0.041 0.000 0.194 210 E C 2.164 178.834 176.600 0.118 0.000 0.994 210 E CA 1.401 57.954 56.400 0.256 0.000 0.801 210 E CB 0.113 29.903 29.700 0.150 0.000 0.743 210 E HN 0.329 nan 8.360 nan 0.000 0.453 211 K N 0.028 120.448 120.400 0.034 0.000 2.103 211 K HA -0.155 4.189 4.320 0.041 0.000 0.207 211 K C 1.976 178.575 176.600 -0.001 0.000 1.048 211 K CA 1.215 57.510 56.287 0.013 0.000 0.930 211 K CB -0.075 32.419 32.500 -0.009 0.000 0.716 211 K HN 0.194 nan 8.250 nan 0.000 0.444 212 I N 0.438 120.983 120.570 -0.042 0.000 2.761 212 I HA -0.178 4.016 4.170 0.041 0.000 0.261 212 I C 1.709 177.720 176.117 -0.177 0.000 1.198 212 I CA 0.725 61.978 61.300 -0.078 0.000 1.482 212 I CB 0.108 38.036 38.000 -0.119 0.000 1.100 212 I HN 0.096 nan 8.210 nan 0.000 0.445 213 L N -0.602 120.496 121.223 -0.209 0.000 2.262 213 L HA 0.433 4.797 4.340 0.041 0.000 0.197 213 L C 1.050 177.881 176.870 -0.065 0.000 1.073 213 L CA 0.417 55.048 54.840 -0.350 0.000 0.800 213 L CB -0.345 41.347 42.059 -0.611 0.000 0.987 213 L HN 0.320 nan 8.230 nan 0.000 0.470 214 G N 0.000 108.855 108.800 0.091 0.000 5.446 214 G HA2 0.000 3.984 3.960 0.041 0.000 0.244 214 G HA3 0.000 3.984 3.960 0.041 0.000 0.244 214 G CA 0.000 45.183 45.100 0.138 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925