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 2yw3_1_D DATA FIRST_RESID 3 DATA SEQUENCE GMDPLAVLAE SRLLPLLTVR GGEDLLGLAR VLEEEGVGAL EITLRTEKGL DATA SEQUENCE EALKALRKSG LLLGAGTVRS PKEAEAALEA GAAFLVSPGL LEEVAALAQA DATA SEQUENCE RGVPYLPGVL TPTEVERALA LGLSALKFFP AEPFQGVRVL RAYAEVFPEV DATA SEQUENCE RFLPTGGIKE EHLPHYAALP NLLAVGGSWL LQGNLEAVRA KVRAAKALL 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.896 174.900 -0.006 0.000 0.946 3 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 4 M N 1.097 120.693 119.600 -0.006 0.000 2.367 4 M HA 0.413 4.894 4.480 0.000 0.000 0.339 4 M C -0.581 175.711 176.300 -0.013 0.000 1.177 4 M CA -1.400 53.895 55.300 -0.008 0.000 1.068 4 M CB 1.201 33.798 32.600 -0.006 0.000 1.602 4 M HN 0.119 nan 8.290 nan 0.000 0.457 5 D N 4.509 124.898 120.400 -0.018 0.000 2.346 5 D HA 0.150 4.790 4.640 0.000 0.000 0.260 5 D C -1.442 174.838 176.300 -0.034 0.000 1.252 5 D CA -1.417 52.565 54.000 -0.029 0.000 0.895 5 D CB 0.973 41.754 40.800 -0.032 0.000 1.097 5 D HN 0.279 nan 8.370 nan 0.000 0.489 6 P HA -0.071 nan 4.420 nan 0.000 0.226 6 P C 0.921 178.179 177.300 -0.069 0.000 1.153 6 P CA 0.632 63.712 63.100 -0.034 0.000 0.777 6 P CB 0.351 32.039 31.700 -0.021 0.000 0.794 7 L N -1.200 119.962 121.223 -0.101 0.000 2.872 7 L HA 0.328 4.668 4.340 0.000 0.000 0.245 7 L C 2.184 178.990 176.870 -0.108 0.000 1.211 7 L CA -0.168 54.576 54.840 -0.161 0.000 1.013 7 L CB -0.403 41.533 42.059 -0.205 0.000 1.326 7 L HN -0.141 nan 8.230 nan 0.000 0.525 8 A N 0.294 123.075 122.820 -0.065 0.000 1.948 8 A HA -0.170 4.150 4.320 0.000 0.000 0.220 8 A C 2.215 179.777 177.584 -0.036 0.000 1.177 8 A CA 1.918 53.931 52.037 -0.041 0.000 0.636 8 A CB -0.474 18.511 19.000 -0.025 0.000 0.815 8 A HN 0.232 nan 8.150 nan 0.000 0.449 9 V N -0.348 119.544 119.914 -0.038 0.000 2.515 9 V HA -0.217 3.903 4.120 0.000 0.000 0.250 9 V C 2.478 178.555 176.094 -0.028 0.000 1.058 9 V CA 1.731 64.018 62.300 -0.022 0.000 1.064 9 V CB -0.598 31.222 31.823 -0.005 0.000 0.675 9 V HN 0.578 nan 8.190 nan 0.000 0.461 10 L N -0.132 121.052 121.223 -0.065 0.000 2.023 10 L HA -0.109 4.231 4.340 0.000 0.000 0.205 10 L C 2.696 179.544 176.870 -0.036 0.000 1.073 10 L CA 1.577 56.377 54.840 -0.066 0.000 0.745 10 L CB -0.621 41.350 42.059 -0.147 0.000 0.900 10 L HN 0.354 nan 8.230 nan 0.000 0.435 11 A N -0.225 122.570 122.820 -0.041 0.000 1.978 11 A HA -0.292 4.028 4.320 0.000 0.000 0.220 11 A C 2.042 179.626 177.584 -0.001 0.000 1.170 11 A CA 1.990 54.016 52.037 -0.018 0.000 0.636 11 A CB -0.510 18.476 19.000 -0.024 0.000 0.810 11 A HN 0.502 nan 8.150 nan 0.000 0.448 12 E N 0.979 121.177 120.200 -0.004 0.000 2.058 12 E HA -0.185 4.165 4.350 0.000 0.000 0.194 12 E C 2.049 178.658 176.600 0.015 0.000 0.997 12 E CA 2.377 58.780 56.400 0.005 0.000 0.801 12 E CB -0.304 29.398 29.700 0.002 0.000 0.746 12 E HN 0.652 nan 8.360 nan 0.000 0.450 13 S N -1.271 114.438 115.700 0.016 0.000 2.502 13 S HA 0.175 4.645 4.470 0.000 0.000 0.215 13 S C 0.692 175.317 174.600 0.042 0.000 1.009 13 S CA 0.175 58.392 58.200 0.027 0.000 0.908 13 S CB -0.003 63.210 63.200 0.022 0.000 0.801 13 S HN 0.337 nan 8.310 nan 0.000 0.505 14 R N -0.319 120.204 120.500 0.038 0.000 3.758 14 R HA -0.138 4.202 4.340 0.000 0.000 0.299 14 R C -1.177 175.167 176.300 0.073 0.000 1.182 14 R CA 0.715 56.847 56.100 0.054 0.000 0.809 14 R CB -2.196 28.144 30.300 0.068 0.000 1.249 14 R HN 0.504 nan 8.270 nan 0.000 0.497 15 L N 0.569 121.827 121.223 0.058 0.000 2.409 15 L HA 0.526 4.866 4.340 0.000 0.000 0.272 15 L C -1.402 175.490 176.870 0.036 0.000 0.980 15 L CA -0.784 54.096 54.840 0.066 0.000 0.826 15 L CB 1.849 43.941 42.059 0.054 0.000 1.268 15 L HN 0.078 nan 8.230 nan 0.000 0.407 16 L N 7.712 128.962 121.223 0.045 0.000 2.401 16 L HA 0.689 5.029 4.340 0.000 0.000 0.263 16 L C -2.504 174.365 176.870 -0.000 0.000 1.004 16 L CA -1.709 53.159 54.840 0.046 0.000 0.881 16 L CB 1.247 43.364 42.059 0.097 0.000 1.219 16 L HN 0.413 nan 8.230 nan 0.000 0.441 17 P HA 0.183 nan 4.420 nan 0.000 0.268 17 P C -0.998 176.270 177.300 -0.053 0.000 1.205 17 P CA 0.112 63.134 63.100 -0.129 0.000 0.771 17 P CB 0.662 32.274 31.700 -0.146 0.000 0.858 18 L N 3.519 124.709 121.223 -0.056 0.000 2.294 18 L HA 0.399 4.739 4.340 0.000 0.000 0.283 18 L C -0.593 176.259 176.870 -0.031 0.000 1.015 18 L CA -0.811 54.019 54.840 -0.018 0.000 0.831 18 L CB 1.106 43.177 42.059 0.021 0.000 1.217 18 L HN 0.220 nan 8.230 nan 0.000 0.420 19 L N 3.845 125.047 121.223 -0.034 0.000 2.287 19 L HA 0.516 4.856 4.340 0.000 0.000 0.287 19 L C -0.273 176.581 176.870 -0.027 0.000 1.022 19 L CA 0.328 55.148 54.840 -0.033 0.000 0.814 19 L CB 1.699 43.735 42.059 -0.039 0.000 1.217 19 L HN 0.404 nan 8.230 nan 0.000 0.420 20 T N 4.825 119.369 114.554 -0.016 0.000 2.756 20 T HA 0.457 4.808 4.350 0.000 0.000 0.290 20 T C -0.339 174.354 174.700 -0.012 0.000 0.985 20 T CA -0.314 61.778 62.100 -0.013 0.000 0.955 20 T CB 1.022 69.889 68.868 -0.001 0.000 0.930 20 T HN 0.337 nan 8.240 nan 0.000 0.451 21 V N 5.193 125.097 119.914 -0.017 0.000 2.498 21 V HA 0.317 4.437 4.120 0.000 0.000 0.279 21 V C 0.963 177.051 176.094 -0.011 0.000 1.048 21 V CA -0.268 62.023 62.300 -0.016 0.000 0.967 21 V CB 1.303 33.114 31.823 -0.021 0.000 0.988 21 V HN 0.806 nan 8.190 nan 0.000 0.473 22 R N 2.190 122.685 120.500 -0.008 0.000 2.373 22 R HA 0.491 4.831 4.340 0.000 0.000 0.221 22 R C 0.645 176.942 176.300 -0.006 0.000 0.893 22 R CA 0.517 56.614 56.100 -0.005 0.000 1.049 22 R CB 1.110 31.409 30.300 -0.001 0.000 1.119 22 R HN 1.012 nan 8.270 nan 0.000 0.535 23 G N -0.911 107.885 108.800 -0.008 0.000 2.885 23 G HA2 0.288 4.248 3.960 0.000 0.000 0.685 23 G HA3 0.288 4.248 3.960 0.000 0.000 0.685 23 G C 0.382 175.277 174.900 -0.007 0.000 1.216 23 G CA -0.447 44.648 45.100 -0.008 0.000 0.790 23 G HN 0.429 nan 8.290 nan 0.000 0.631 24 G N 0.170 108.965 108.800 -0.008 0.000 2.176 24 G HA2 -0.098 3.862 3.960 0.000 0.000 0.253 24 G HA3 -0.098 3.862 3.960 0.000 0.000 0.253 24 G C 0.334 175.229 174.900 -0.009 0.000 0.979 24 G CA 1.181 46.277 45.100 -0.008 0.000 0.641 24 G HN 1.374 nan 8.290 nan 0.000 0.530 25 E N 0.833 121.026 120.200 -0.011 0.000 2.415 25 E HA 0.376 4.726 4.350 0.000 0.000 0.262 25 E C 0.211 176.803 176.600 -0.013 0.000 1.038 25 E CA -0.002 56.391 56.400 -0.012 0.000 0.921 25 E CB 0.565 30.256 29.700 -0.016 0.000 0.950 25 E HN 0.193 nan 8.360 nan 0.000 0.438 26 D N 3.060 123.452 120.400 -0.013 0.000 2.551 26 D HA 0.027 4.668 4.640 0.000 0.000 0.223 26 D C 0.470 176.761 176.300 -0.015 0.000 1.144 26 D CA 0.177 54.170 54.000 -0.013 0.000 1.025 26 D CB -0.108 40.685 40.800 -0.011 0.000 1.085 26 D HN 0.427 nan 8.370 nan 0.000 0.506 27 L N 2.022 123.235 121.223 -0.016 0.000 2.046 27 L HA -0.155 4.185 4.340 0.000 0.000 0.208 27 L C 2.370 179.230 176.870 -0.016 0.000 1.077 27 L CA 0.760 55.589 54.840 -0.018 0.000 0.747 27 L CB -0.241 41.807 42.059 -0.019 0.000 0.896 27 L HN 0.389 nan 8.230 nan 0.000 0.432 28 L N -0.478 120.737 121.223 -0.014 0.000 2.141 28 L HA -0.111 4.230 4.340 0.000 0.000 0.209 28 L C 2.658 179.522 176.870 -0.012 0.000 1.094 28 L CA 1.220 56.053 54.840 -0.012 0.000 0.763 28 L CB -1.094 40.959 42.059 -0.010 0.000 0.908 28 L HN 0.329 nan 8.230 nan 0.000 0.437 29 G N 0.212 109.005 108.800 -0.012 0.000 2.402 29 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 29 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 29 G C 1.569 176.460 174.900 -0.015 0.000 1.162 29 G CA 0.560 45.653 45.100 -0.012 0.000 0.777 29 G HN 0.203 nan 8.290 nan 0.000 0.539 30 L N 1.530 122.742 121.223 -0.019 0.000 2.012 30 L HA 0.075 4.415 4.340 0.000 0.000 0.210 30 L C 3.057 179.914 176.870 -0.022 0.000 1.073 30 L CA 2.292 57.117 54.840 -0.024 0.000 0.748 30 L CB -0.813 41.229 42.059 -0.028 0.000 0.891 30 L HN 0.235 nan 8.230 nan 0.000 0.431 31 A N -0.397 122.413 122.820 -0.017 0.000 1.908 31 A HA -0.278 4.042 4.320 0.000 0.000 0.218 31 A C 2.550 180.128 177.584 -0.010 0.000 1.181 31 A CA 1.943 53.972 52.037 -0.013 0.000 0.627 31 A CB -0.712 18.282 19.000 -0.010 0.000 0.818 31 A HN 0.547 nan 8.150 nan 0.000 0.445 32 R N -0.463 120.031 120.500 -0.010 0.000 2.073 32 R HA -0.108 4.233 4.340 0.000 0.000 0.234 32 R C 1.953 178.247 176.300 -0.009 0.000 1.134 32 R CA 1.907 58.002 56.100 -0.008 0.000 0.952 32 R CB -0.448 29.847 30.300 -0.007 0.000 0.850 32 R HN 0.297 nan 8.270 nan 0.000 0.433 33 V N 1.401 121.307 119.914 -0.013 0.000 2.295 33 V HA -0.247 3.873 4.120 0.000 0.000 0.246 33 V C 2.415 178.499 176.094 -0.017 0.000 1.049 33 V CA 1.737 64.028 62.300 -0.015 0.000 1.024 33 V CB -0.398 31.413 31.823 -0.020 0.000 0.648 33 V HN 0.342 nan 8.190 nan 0.000 0.447 34 L N -0.375 120.836 121.223 -0.021 0.000 2.017 34 L HA -0.220 4.120 4.340 0.000 0.000 0.208 34 L C 2.584 179.448 176.870 -0.010 0.000 1.073 34 L CA 1.866 56.694 54.840 -0.021 0.000 0.745 34 L CB -0.665 41.380 42.059 -0.023 0.000 0.894 34 L HN 0.383 nan 8.230 nan 0.000 0.432 35 E N -0.041 120.155 120.200 -0.006 0.000 2.110 35 E HA -0.223 4.127 4.350 0.000 0.000 0.193 35 E C 2.076 178.675 176.600 -0.001 0.000 0.988 35 E CA 1.039 57.438 56.400 -0.001 0.000 0.804 35 E CB -0.034 29.666 29.700 0.000 0.000 0.745 35 E HN 0.492 nan 8.360 nan 0.000 0.458 36 E N 0.555 120.754 120.200 -0.003 0.000 2.160 36 E HA -0.176 4.175 4.350 0.000 0.000 0.195 36 E C 1.458 178.058 176.600 -0.000 0.000 0.991 36 E CA 0.771 57.170 56.400 -0.002 0.000 0.810 36 E CB 0.105 29.803 29.700 -0.003 0.000 0.742 36 E HN 0.198 nan 8.360 nan 0.000 0.466 37 E N -0.708 119.490 120.200 -0.002 0.000 2.479 37 E HA 0.059 4.409 4.350 0.000 0.000 0.193 37 E C 0.943 177.544 176.600 0.003 0.000 1.049 37 E CA 0.502 56.902 56.400 -0.000 0.000 0.870 37 E CB 0.993 30.691 29.700 -0.005 0.000 0.944 37 E HN 0.343 nan 8.360 nan 0.000 0.492 38 G N 1.170 109.971 108.800 0.003 0.000 2.137 38 G HA2 -0.255 3.705 3.960 0.000 0.000 0.237 38 G HA3 -0.255 3.705 3.960 0.000 0.000 0.237 38 G C 0.222 175.126 174.900 0.006 0.000 1.002 38 G CA 0.281 45.385 45.100 0.006 0.000 0.702 38 G HN 0.154 nan 8.290 nan 0.000 0.515 39 V N 0.919 120.834 119.914 0.001 0.000 2.259 39 V HA 0.598 4.718 4.120 0.000 0.000 0.267 39 V C 1.434 177.531 176.094 0.006 0.000 1.051 39 V CA 0.445 62.745 62.300 0.000 0.000 0.830 39 V CB 0.869 32.683 31.823 -0.014 0.000 1.080 39 V HN 0.572 nan 8.190 nan 0.000 0.467 40 G N 3.030 111.838 108.800 0.014 0.000 3.141 40 G HA2 0.475 4.435 3.960 0.000 0.000 0.218 40 G HA3 0.475 4.435 3.960 0.000 0.000 0.218 40 G C 0.446 175.371 174.900 0.042 0.000 1.170 40 G CA 0.695 45.808 45.100 0.021 0.000 0.769 40 G HN 0.786 nan 8.290 nan 0.000 0.546 41 A N -0.210 122.643 122.820 0.055 0.000 2.401 41 A HA 0.824 5.144 4.320 0.000 0.000 0.310 41 A C -1.602 176.042 177.584 0.099 0.000 1.075 41 A CA -0.656 51.451 52.037 0.117 0.000 0.746 41 A CB 2.212 21.305 19.000 0.155 0.000 1.277 41 A HN 0.589 nan 8.150 nan 0.000 0.425 42 L N 0.409 121.698 121.223 0.109 0.000 2.455 42 L HA 0.623 4.963 4.340 0.000 0.000 0.264 42 L C -0.632 176.249 176.870 0.018 0.000 0.968 42 L CA -0.097 54.770 54.840 0.045 0.000 0.827 42 L CB 2.099 44.157 42.059 -0.001 0.000 1.317 42 L HN 0.819 nan 8.230 nan 0.000 0.407 43 E N 4.604 124.808 120.200 0.007 0.000 2.175 43 E HA 0.516 4.866 4.350 0.000 0.000 0.278 43 E C -1.362 175.194 176.600 -0.074 0.000 0.969 43 E CA -0.618 55.742 56.400 -0.066 0.000 0.796 43 E CB 1.259 30.962 29.700 0.005 0.000 1.104 43 E HN 0.680 nan 8.360 nan 0.000 0.395 44 I N 4.030 124.533 120.570 -0.111 0.000 2.362 44 I HA 0.155 4.325 4.170 0.000 0.000 0.289 44 I C 0.503 176.571 176.117 -0.081 0.000 0.994 44 I CA -0.749 60.501 61.300 -0.083 0.000 1.158 44 I CB 1.764 39.714 38.000 -0.084 0.000 1.315 44 I HN 0.562 nan 8.210 nan 0.000 0.451 45 T N 4.459 118.978 114.554 -0.059 0.000 2.898 45 T HA 0.400 4.750 4.350 0.000 0.000 0.301 45 T C 0.146 174.815 174.700 -0.050 0.000 1.049 45 T CA -0.443 61.623 62.100 -0.055 0.000 1.095 45 T CB 1.128 69.971 68.868 -0.041 0.000 0.976 45 T HN 0.474 nan 8.240 nan 0.000 0.539 46 L N 1.941 123.135 121.223 -0.049 0.000 3.096 46 L HA 0.336 4.676 4.340 0.000 0.000 0.272 46 L C 1.829 178.680 176.870 -0.032 0.000 1.311 46 L CA -0.530 54.284 54.840 -0.043 0.000 0.943 46 L CB 0.070 42.099 42.059 -0.051 0.000 1.348 46 L HN 0.700 nan 8.230 nan 0.000 0.562 47 R N -0.284 120.201 120.500 -0.026 0.000 2.148 47 R HA -0.004 4.336 4.340 0.000 0.000 0.223 47 R C 1.022 177.313 176.300 -0.014 0.000 1.088 47 R CA 1.179 57.269 56.100 -0.017 0.000 0.985 47 R CB 0.028 30.322 30.300 -0.011 0.000 0.880 47 R HN 0.441 nan 8.270 nan 0.000 0.451 48 T N -3.098 111.446 114.554 -0.016 0.000 2.888 48 T HA 0.191 4.541 4.350 0.000 0.000 0.288 48 T C 0.707 175.397 174.700 -0.018 0.000 1.063 48 T CA -0.907 61.184 62.100 -0.014 0.000 1.010 48 T CB 2.050 70.911 68.868 -0.011 0.000 1.214 48 T HN -0.118 nan 8.240 nan 0.000 0.533 49 E N 0.514 120.704 120.200 -0.016 0.000 2.265 49 E HA -0.090 4.260 4.350 0.000 0.000 0.196 49 E C 1.698 178.287 176.600 -0.020 0.000 0.996 49 E CA 1.542 57.931 56.400 -0.018 0.000 0.832 49 E CB -0.370 29.321 29.700 -0.015 0.000 0.756 49 E HN 0.685 nan 8.360 nan 0.000 0.491 50 K N -0.711 119.679 120.400 -0.018 0.000 2.148 50 K HA -0.034 4.286 4.320 0.000 0.000 0.204 50 K C 2.127 178.712 176.600 -0.024 0.000 1.050 50 K CA 0.960 57.235 56.287 -0.019 0.000 0.942 50 K CB -0.324 32.166 32.500 -0.015 0.000 0.724 50 K HN 0.269 nan 8.250 nan 0.000 0.446 51 G N 1.691 110.475 108.800 -0.027 0.000 2.446 51 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 51 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 51 G C 1.476 176.352 174.900 -0.040 0.000 1.168 51 G CA 0.667 45.746 45.100 -0.036 0.000 0.771 51 G HN 0.102 nan 8.290 nan 0.000 0.551 52 L N 0.157 121.358 121.223 -0.037 0.000 2.083 52 L HA -0.068 4.272 4.340 0.000 0.000 0.209 52 L C 2.912 179.762 176.870 -0.033 0.000 1.083 52 L CA 1.282 56.099 54.840 -0.038 0.000 0.752 52 L CB -0.407 41.632 42.059 -0.033 0.000 0.899 52 L HN 0.315 nan 8.230 nan 0.000 0.433 53 E N 0.083 120.266 120.200 -0.028 0.000 2.110 53 E HA -0.198 4.153 4.350 0.000 0.000 0.193 53 E C 2.289 178.874 176.600 -0.026 0.000 0.988 53 E CA 1.084 57.470 56.400 -0.024 0.000 0.804 53 E CB -0.146 29.542 29.700 -0.020 0.000 0.745 53 E HN 0.517 nan 8.360 nan 0.000 0.458 54 A N 1.172 123.974 122.820 -0.029 0.000 1.929 54 A HA -0.099 4.221 4.320 0.000 0.000 0.216 54 A C 2.182 179.745 177.584 -0.036 0.000 1.176 54 A CA 0.729 52.748 52.037 -0.030 0.000 0.628 54 A CB -0.526 18.454 19.000 -0.032 0.000 0.816 54 A HN 0.108 nan 8.150 nan 0.000 0.444 55 L N -0.515 120.682 121.223 -0.044 0.000 2.012 55 L HA -0.258 4.082 4.340 0.000 0.000 0.210 55 L C 2.596 179.443 176.870 -0.037 0.000 1.073 55 L CA 1.941 56.751 54.840 -0.049 0.000 0.748 55 L CB -0.429 41.593 42.059 -0.061 0.000 0.891 55 L HN 0.359 nan 8.230 nan 0.000 0.431 56 K N -0.157 120.224 120.400 -0.032 0.000 2.057 56 K HA -0.139 4.182 4.320 0.000 0.000 0.207 56 K C 2.165 178.752 176.600 -0.021 0.000 1.049 56 K CA 1.377 57.648 56.287 -0.025 0.000 0.931 56 K CB -0.305 32.181 32.500 -0.022 0.000 0.714 56 K HN 0.292 nan 8.250 nan 0.000 0.440 57 A N 0.759 123.566 122.820 -0.021 0.000 2.067 57 A HA -0.066 4.255 4.320 0.000 0.000 0.219 57 A C 1.784 179.358 177.584 -0.017 0.000 1.158 57 A CA 1.144 53.171 52.037 -0.018 0.000 0.661 57 A CB -0.257 18.732 19.000 -0.018 0.000 0.801 57 A HN 0.192 nan 8.150 nan 0.000 0.452 58 L N -1.735 119.475 121.223 -0.021 0.000 2.693 58 L HA 0.160 4.500 4.340 0.000 0.000 0.235 58 L C 2.176 179.036 176.870 -0.016 0.000 1.127 58 L CA -0.172 54.657 54.840 -0.019 0.000 0.914 58 L CB -0.099 41.946 42.059 -0.023 0.000 1.193 58 L HN 0.312 nan 8.230 nan 0.000 0.502 59 R N 0.818 121.308 120.500 -0.017 0.000 2.133 59 R HA -0.165 4.175 4.340 0.000 0.000 0.245 59 R C 0.844 177.140 176.300 -0.007 0.000 1.137 59 R CA 1.328 57.420 56.100 -0.014 0.000 0.947 59 R CB 0.003 30.295 30.300 -0.014 0.000 0.865 59 R HN 0.134 nan 8.270 nan 0.000 0.437 60 K N 0.089 120.486 120.400 -0.006 0.000 2.593 60 K HA 0.107 4.427 4.320 0.000 0.000 0.208 60 K C 1.015 177.614 176.600 -0.001 0.000 1.051 60 K CA 0.168 56.454 56.287 -0.002 0.000 1.111 60 K CB 1.333 33.832 32.500 -0.003 0.000 0.849 60 K HN 0.169 nan 8.250 nan 0.000 0.479 61 S N -0.628 115.071 115.700 -0.002 0.000 2.522 61 S HA 0.031 4.501 4.470 0.000 0.000 0.227 61 S C 1.501 176.102 174.600 0.002 0.000 0.986 61 S CA 0.842 59.041 58.200 -0.002 0.000 0.929 61 S CB -0.056 63.141 63.200 -0.005 0.000 0.769 61 S HN 0.461 nan 8.310 nan 0.000 0.529 62 G N 0.503 109.306 108.800 0.006 0.000 2.213 62 G HA2 -0.191 3.769 3.960 0.000 0.000 0.226 62 G HA3 -0.191 3.769 3.960 0.000 0.000 0.226 62 G C -0.053 174.856 174.900 0.016 0.000 0.992 62 G CA -0.001 45.105 45.100 0.010 0.000 0.632 62 G HN 0.499 nan 8.290 nan 0.000 0.511 63 L N 0.791 122.024 121.223 0.017 0.000 2.417 63 L HA 0.573 4.913 4.340 0.000 0.000 0.268 63 L C 0.806 177.706 176.870 0.049 0.000 1.158 63 L CA -0.954 53.904 54.840 0.029 0.000 0.819 63 L CB 1.070 43.141 42.059 0.021 0.000 1.112 63 L HN 0.186 nan 8.230 nan 0.000 0.458 64 L N 4.186 125.460 121.223 0.085 0.000 2.325 64 L HA 0.292 4.632 4.340 0.000 0.000 0.284 64 L C -0.505 176.482 176.870 0.194 0.000 1.089 64 L CA 0.420 55.350 54.840 0.150 0.000 0.836 64 L CB 0.122 42.288 42.059 0.179 0.000 1.184 64 L HN 0.356 nan 8.230 nan 0.000 0.444 65 L N 5.323 126.595 121.223 0.080 0.000 2.292 65 L HA 0.621 4.961 4.340 0.000 0.000 0.284 65 L C 0.756 177.363 176.870 -0.438 0.000 1.065 65 L CA -0.369 54.420 54.840 -0.086 0.000 0.806 65 L CB 1.260 43.265 42.059 -0.090 0.000 1.175 65 L HN 0.742 nan 8.230 nan 0.000 0.431 66 G N 1.708 110.041 108.800 -0.779 0.000 2.420 66 G HA2 0.683 4.643 3.960 0.000 0.000 0.331 66 G HA3 0.683 4.643 3.960 0.000 0.000 0.331 66 G C -1.087 173.425 174.900 -0.646 0.000 1.168 66 G CA -0.501 43.665 45.100 -1.555 0.000 0.936 66 G HN 0.709 nan 8.290 nan 0.000 0.479 67 A N 0.865 123.390 122.820 -0.490 0.000 2.288 67 A HA 0.831 5.151 4.320 0.000 0.000 0.320 67 A C 0.676 178.162 177.584 -0.162 0.000 1.217 67 A CA 0.039 51.930 52.037 -0.243 0.000 0.840 67 A CB 0.964 19.863 19.000 -0.168 0.000 1.179 67 A HN 1.215 nan 8.150 nan 0.000 0.504 68 G N 0.131 108.861 108.800 -0.117 0.000 2.522 68 G HA2 0.496 4.456 3.960 0.000 0.000 0.304 68 G HA3 0.496 4.456 3.960 0.000 0.000 0.304 68 G C 0.658 175.518 174.900 -0.066 0.000 1.210 68 G CA 0.374 45.427 45.100 -0.079 0.000 0.960 68 G HN 2.085 nan 8.290 nan 0.000 0.497 69 T N -2.280 112.235 114.554 -0.065 0.000 4.039 69 T HA -0.227 4.123 4.350 0.000 0.000 0.352 69 T C 0.081 174.760 174.700 -0.034 0.000 0.756 69 T CA 0.638 62.708 62.100 -0.051 0.000 1.923 69 T CB -1.667 67.172 68.868 -0.047 0.000 1.848 69 T HN 0.855 nan 8.240 nan 0.000 0.835 70 V N 3.095 122.998 119.914 -0.019 0.000 2.299 70 V HA 0.376 4.496 4.120 0.000 0.000 0.255 70 V C 1.447 177.531 176.094 -0.016 0.000 1.100 70 V CA -0.046 62.240 62.300 -0.023 0.000 0.938 70 V CB 0.690 32.501 31.823 -0.019 0.000 1.139 70 V HN 0.540 nan 8.190 nan 0.000 0.490 71 R N 2.263 122.748 120.500 -0.024 0.000 2.432 71 R HA 0.259 4.599 4.340 0.000 0.000 0.260 71 R C 0.383 176.668 176.300 -0.025 0.000 0.935 71 R CA 0.181 56.273 56.100 -0.013 0.000 1.080 71 R CB 0.782 31.078 30.300 -0.006 0.000 1.155 71 R HN 0.726 nan 8.270 nan 0.000 0.531 72 S N -1.798 113.875 115.700 -0.046 0.000 2.588 72 S HA 0.323 4.793 4.470 0.000 0.000 0.269 72 S C -2.663 171.892 174.600 -0.076 0.000 1.157 72 S CA -1.266 56.903 58.200 -0.052 0.000 0.824 72 S CB 2.337 65.515 63.200 -0.036 0.000 1.126 72 S HN -0.304 nan 8.310 nan 0.000 0.464 73 P HA -0.035 nan 4.420 nan 0.000 0.216 73 P C 1.283 178.542 177.300 -0.068 0.000 1.150 73 P CA 1.229 64.277 63.100 -0.087 0.000 0.837 73 P CB 0.082 31.739 31.700 -0.072 0.000 0.786 74 K N 0.406 120.775 120.400 -0.051 0.000 2.057 74 K HA -0.138 4.183 4.320 0.000 0.000 0.206 74 K C 1.976 178.550 176.600 -0.045 0.000 1.050 74 K CA 1.375 57.637 56.287 -0.042 0.000 0.935 74 K CB -0.392 32.088 32.500 -0.033 0.000 0.715 74 K HN 0.024 nan 8.250 nan 0.000 0.439 75 E N -0.127 120.045 120.200 -0.047 0.000 2.085 75 E HA -0.210 4.140 4.350 0.000 0.000 0.194 75 E C 1.967 178.532 176.600 -0.058 0.000 0.994 75 E CA 1.116 57.487 56.400 -0.048 0.000 0.801 75 E CB -0.187 29.486 29.700 -0.044 0.000 0.743 75 E HN 0.465 nan 8.360 nan 0.000 0.453 76 A N 1.363 124.138 122.820 -0.074 0.000 1.883 76 A HA -0.272 4.048 4.320 0.000 0.000 0.217 76 A C 2.106 179.649 177.584 -0.069 0.000 1.186 76 A CA 1.881 53.867 52.037 -0.086 0.000 0.624 76 A CB -0.476 18.447 19.000 -0.128 0.000 0.822 76 A HN 0.168 nan 8.150 nan 0.000 0.444 77 E N 0.271 120.434 120.200 -0.061 0.000 2.077 77 E HA -0.063 4.287 4.350 0.000 0.000 0.193 77 E C 2.004 178.579 176.600 -0.042 0.000 0.989 77 E CA 1.643 58.014 56.400 -0.048 0.000 0.800 77 E CB -0.536 29.138 29.700 -0.042 0.000 0.746 77 E HN 0.461 nan 8.360 nan 0.000 0.452 78 A N 0.832 123.627 122.820 -0.042 0.000 1.908 78 A HA -0.102 4.218 4.320 0.000 0.000 0.218 78 A C 2.456 180.014 177.584 -0.043 0.000 1.181 78 A CA 2.279 54.293 52.037 -0.038 0.000 0.627 78 A CB -1.078 17.900 19.000 -0.036 0.000 0.818 78 A HN 0.400 nan 8.150 nan 0.000 0.445 79 A N -0.262 122.527 122.820 -0.052 0.000 1.877 79 A HA -0.038 4.282 4.320 0.000 0.000 0.216 79 A C 2.179 179.727 177.584 -0.059 0.000 1.186 79 A CA 1.491 53.491 52.037 -0.062 0.000 0.620 79 A CB -0.608 18.347 19.000 -0.075 0.000 0.822 79 A HN 0.478 nan 8.150 nan 0.000 0.443 80 L N -0.726 120.467 121.223 -0.051 0.000 2.046 80 L HA -0.206 4.134 4.340 0.000 0.000 0.208 80 L C 2.536 179.386 176.870 -0.033 0.000 1.077 80 L CA 1.702 56.518 54.840 -0.039 0.000 0.747 80 L CB -0.647 41.393 42.059 -0.031 0.000 0.896 80 L HN 0.477 nan 8.230 nan 0.000 0.432 81 E N 0.053 120.234 120.200 -0.032 0.000 2.268 81 E HA -0.140 4.210 4.350 0.000 0.000 0.195 81 E C 2.095 178.679 176.600 -0.027 0.000 0.995 81 E CA 0.887 57.272 56.400 -0.026 0.000 0.836 81 E CB -0.060 29.625 29.700 -0.024 0.000 0.763 81 E HN 0.480 nan 8.360 nan 0.000 0.491 82 A N 0.118 122.918 122.820 -0.033 0.000 2.169 82 A HA 0.221 4.541 4.320 0.000 0.000 0.212 82 A C 1.726 179.288 177.584 -0.036 0.000 1.153 82 A CA 1.004 53.020 52.037 -0.034 0.000 0.756 82 A CB 0.109 19.085 19.000 -0.040 0.000 0.813 82 A HN 0.346 nan 8.150 nan 0.000 0.471 83 G N -2.602 106.175 108.800 -0.038 0.000 2.273 83 G HA2 0.242 4.202 3.960 0.000 0.000 0.162 83 G HA3 0.242 4.202 3.960 0.000 0.000 0.162 83 G C 0.330 175.201 174.900 -0.049 0.000 1.006 83 G CA -0.023 45.055 45.100 -0.036 0.000 0.704 83 G HN 1.327 nan 8.290 nan 0.000 0.487 84 A N 0.407 123.184 122.820 -0.071 0.000 2.477 84 A HA 0.769 5.089 4.320 0.000 0.000 0.246 84 A C 1.432 178.979 177.584 -0.061 0.000 1.078 84 A CA 1.210 53.179 52.037 -0.113 0.000 0.770 84 A CB 0.885 19.795 19.000 -0.150 0.000 1.011 84 A HN 1.646 nan 8.150 nan 0.000 0.494 85 A N 2.031 124.826 122.820 -0.042 0.000 2.197 85 A HA 0.543 4.863 4.320 0.000 0.000 0.210 85 A C 0.324 178.027 177.584 0.199 0.000 1.180 85 A CA 0.741 52.827 52.037 0.081 0.000 0.846 85 A CB -0.096 18.990 19.000 0.144 0.000 0.884 85 A HN 1.472 nan 8.150 nan 0.000 0.487 86 F N -2.853 117.106 119.950 0.016 0.000 2.662 86 F HA 0.792 5.319 4.527 0.000 0.000 0.312 86 F C -1.410 174.417 175.800 0.046 0.000 1.113 86 F CA -1.566 56.455 58.000 0.034 0.000 0.951 86 F CB 0.979 39.998 39.000 0.031 0.000 1.344 86 F HN -0.166 nan 8.300 nan 0.000 0.462 87 L N 2.623 123.991 121.223 0.241 0.000 2.362 87 L HA 0.859 5.199 4.340 0.000 0.000 0.271 87 L C -1.168 175.895 176.870 0.323 0.000 1.002 87 L CA -1.279 53.653 54.840 0.154 0.000 0.818 87 L CB 2.170 44.311 42.059 0.137 0.000 1.298 87 L HN 0.619 nan 8.230 nan 0.000 0.420 88 V N 0.898 120.929 119.914 0.196 0.000 2.686 88 V HA 0.605 4.725 4.120 0.000 0.000 0.306 88 V C -0.389 175.787 176.094 0.137 0.000 1.065 88 V CA -0.505 61.901 62.300 0.176 0.000 0.894 88 V CB 2.140 34.032 31.823 0.116 0.000 1.004 88 V HN 0.895 nan 8.190 nan 0.000 0.424 89 S N 4.242 120.036 115.700 0.157 0.000 2.599 89 S HA 0.682 5.152 4.470 0.000 0.000 0.294 89 S C -2.230 172.362 174.600 -0.013 0.000 1.094 89 S CA -1.600 56.661 58.200 0.102 0.000 0.931 89 S CB 2.511 65.856 63.200 0.242 0.000 1.093 89 S HN 0.430 nan 8.310 nan 0.000 0.488 90 P HA 0.175 nan 4.420 nan 0.000 0.219 90 P C 0.721 178.077 177.300 0.092 0.000 1.150 90 P CA 1.222 64.255 63.100 -0.110 0.000 0.814 90 P CB -0.252 31.401 31.700 -0.078 0.000 0.787 91 G N -1.086 107.762 108.800 0.079 0.000 2.949 91 G HA2 0.522 4.483 3.960 0.000 0.000 0.285 91 G HA3 0.522 4.483 3.960 0.000 0.000 0.285 91 G C -1.762 173.186 174.900 0.079 0.000 1.395 91 G CA -0.520 44.622 45.100 0.070 0.000 0.901 91 G HN 0.114 nan 8.290 nan 0.000 0.519 92 L N 0.100 121.359 121.223 0.060 0.000 2.319 92 L HA 0.616 4.956 4.340 0.000 0.000 0.280 92 L C -0.636 176.309 176.870 0.125 0.000 1.099 92 L CA -0.295 54.599 54.840 0.089 0.000 0.828 92 L CB 0.464 42.545 42.059 0.037 0.000 1.150 92 L HN 0.286 nan 8.230 nan 0.000 0.442 93 L N 5.974 127.326 121.223 0.215 0.000 2.353 93 L HA 0.321 4.662 4.340 0.000 0.000 0.270 93 L C 1.186 178.117 176.870 0.102 0.000 1.003 93 L CA -0.313 54.599 54.840 0.120 0.000 0.862 93 L CB 1.490 43.589 42.059 0.067 0.000 1.221 93 L HN 0.767 nan 8.230 nan 0.000 0.430 94 E N 0.962 121.203 120.200 0.068 0.000 2.160 94 E HA -0.230 4.120 4.350 0.000 0.000 0.195 94 E C 0.706 177.308 176.600 0.003 0.000 0.991 94 E CA 1.153 57.584 56.400 0.052 0.000 0.810 94 E CB 0.217 29.936 29.700 0.033 0.000 0.742 94 E HN 0.548 nan 8.360 nan 0.000 0.466 95 E N 0.904 121.088 120.200 -0.027 0.000 2.158 95 E HA -0.047 4.303 4.350 0.000 0.000 0.191 95 E C 2.367 178.897 176.600 -0.117 0.000 0.982 95 E CA 0.686 57.053 56.400 -0.055 0.000 0.823 95 E CB -0.156 29.517 29.700 -0.044 0.000 0.766 95 E HN 0.222 nan 8.360 nan 0.000 0.468 96 V N 1.752 121.551 119.914 -0.191 0.000 2.343 96 V HA -0.235 3.885 4.120 0.000 0.000 0.247 96 V C 2.425 178.213 176.094 -0.510 0.000 1.051 96 V CA 1.760 63.817 62.300 -0.405 0.000 1.036 96 V CB -0.893 30.577 31.823 -0.589 0.000 0.654 96 V HN 0.239 nan 8.190 nan 0.000 0.451 97 A N 0.095 122.715 122.820 -0.334 0.000 1.908 97 A HA -0.167 4.153 4.320 0.000 0.000 0.218 97 A C 2.438 179.999 177.584 -0.039 0.000 1.181 97 A CA 2.243 54.259 52.037 -0.036 0.000 0.627 97 A CB -0.800 18.320 19.000 0.201 0.000 0.818 97 A HN 0.578 nan 8.150 nan 0.000 0.445 98 A N -0.297 122.493 122.820 -0.050 0.000 1.877 98 A HA -0.062 4.258 4.320 0.000 0.000 0.216 98 A C 2.161 179.715 177.584 -0.051 0.000 1.186 98 A CA 1.595 53.611 52.037 -0.035 0.000 0.620 98 A CB -0.608 18.373 19.000 -0.030 0.000 0.822 98 A HN 0.553 nan 8.150 nan 0.000 0.443 99 L N -0.152 121.019 121.223 -0.086 0.000 2.012 99 L HA -0.185 4.155 4.340 0.000 0.000 0.210 99 L C 2.653 179.482 176.870 -0.069 0.000 1.073 99 L CA 2.693 57.483 54.840 -0.082 0.000 0.748 99 L CB -1.404 40.589 42.059 -0.109 0.000 0.891 99 L HN 0.408 nan 8.230 nan 0.000 0.431 100 A N -0.671 122.092 122.820 -0.094 0.000 1.902 100 A HA -0.260 4.060 4.320 0.000 0.000 0.217 100 A C 2.211 179.798 177.584 0.006 0.000 1.181 100 A CA 1.662 53.677 52.037 -0.036 0.000 0.623 100 A CB -0.667 18.325 19.000 -0.012 0.000 0.818 100 A HN 0.644 nan 8.150 nan 0.000 0.443 101 Q N -0.315 119.490 119.800 0.008 0.000 2.084 101 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 101 Q C 2.270 178.272 176.000 0.004 0.000 0.978 101 Q CA 1.687 57.500 55.803 0.016 0.000 0.844 101 Q CB -0.394 28.354 28.738 0.017 0.000 0.898 101 Q HN 0.583 nan 8.270 nan 0.000 0.426 102 A N 0.988 123.804 122.820 -0.007 0.000 1.933 102 A HA -0.144 4.176 4.320 0.000 0.000 0.218 102 A C 1.894 179.474 177.584 -0.006 0.000 1.175 102 A CA 1.193 53.225 52.037 -0.009 0.000 0.628 102 A CB -0.228 18.762 19.000 -0.017 0.000 0.814 102 A HN 0.212 nan 8.150 nan 0.000 0.444 103 R N -1.237 119.259 120.500 -0.007 0.000 2.317 103 R HA 0.167 4.507 4.340 0.000 0.000 0.208 103 R C 1.095 177.400 176.300 0.008 0.000 0.914 103 R CA 0.601 56.700 56.100 -0.003 0.000 1.060 103 R CB -0.723 29.572 30.300 -0.009 0.000 1.015 103 R HN 0.811 nan 8.270 nan 0.000 0.498 104 G N 1.297 110.105 108.800 0.013 0.000 2.272 104 G HA2 -0.240 3.720 3.960 0.000 0.000 0.280 104 G HA3 -0.240 3.720 3.960 0.000 0.000 0.280 104 G C -0.217 174.702 174.900 0.032 0.000 1.067 104 G CA 0.387 45.499 45.100 0.020 0.000 0.902 104 G HN 0.174 nan 8.290 nan 0.000 0.500 105 V N 0.276 120.217 119.914 0.045 0.000 2.823 105 V HA 0.626 4.746 4.120 0.000 0.000 0.312 105 V C -1.986 174.172 176.094 0.106 0.000 1.072 105 V CA -1.791 60.553 62.300 0.073 0.000 0.937 105 V CB 2.456 34.321 31.823 0.070 0.000 1.013 105 V HN 0.147 nan 8.190 nan 0.000 0.430 106 P HA 0.182 nan 4.420 nan 0.000 0.271 106 P C -1.688 175.763 177.300 0.251 0.000 1.216 106 P CA 0.118 63.301 63.100 0.138 0.000 0.776 106 P CB 0.134 31.877 31.700 0.073 0.000 0.881 107 Y N 3.552 123.886 120.300 0.056 0.000 2.338 107 Y HA 0.519 5.070 4.550 0.000 0.000 0.333 107 Y C -1.713 174.213 175.900 0.043 0.000 0.968 107 Y CA -1.468 56.669 58.100 0.062 0.000 1.123 107 Y CB 0.971 39.448 38.460 0.029 0.000 1.165 107 Y HN 0.117 nan 8.280 nan 0.000 0.452 108 L N 9.712 130.820 121.223 -0.191 0.000 2.313 108 L HA 0.496 4.836 4.340 0.000 0.000 0.273 108 L C -2.347 174.219 176.870 -0.506 0.000 1.028 108 L CA -1.642 53.014 54.840 -0.306 0.000 0.871 108 L CB 1.190 43.213 42.059 -0.061 0.000 1.242 108 L HN 0.482 nan 8.230 nan 0.000 0.434 109 P HA 0.184 nan 4.420 nan 0.000 0.277 109 P C 0.056 177.254 177.300 -0.171 0.000 1.240 109 P CA -0.340 62.440 63.100 -0.533 0.000 0.798 109 P CB 1.267 32.653 31.700 -0.524 0.000 0.979 110 G N 1.125 109.898 108.800 -0.045 0.000 2.380 110 G HA2 0.495 4.456 3.960 0.000 0.000 0.262 110 G HA3 0.495 4.456 3.960 0.000 0.000 0.262 110 G C -0.082 174.833 174.900 0.025 0.000 1.243 110 G CA -0.349 44.778 45.100 0.044 0.000 0.865 110 G HN 0.499 nan 8.290 nan 0.000 0.513 111 V N 0.835 120.777 119.914 0.046 0.000 3.141 111 V HA 0.736 4.856 4.120 0.000 0.000 0.312 111 V C 0.220 176.251 176.094 -0.105 0.000 1.157 111 V CA -0.939 61.366 62.300 0.009 0.000 1.041 111 V CB 1.764 33.637 31.823 0.082 0.000 1.071 111 V HN 0.622 nan 8.190 nan 0.000 0.441 112 L N 0.132 121.272 121.223 -0.138 0.000 2.658 112 L HA 0.286 4.626 4.340 0.000 0.000 0.222 112 L C 1.251 178.208 176.870 0.144 0.000 1.033 112 L CA 0.940 55.618 54.840 -0.269 0.000 0.949 112 L CB 0.844 42.498 42.059 -0.675 0.000 1.698 112 L HN 1.013 nan 8.230 nan 0.000 0.498 113 T N -2.996 111.600 114.554 0.070 0.000 2.927 113 T HA 0.323 4.673 4.350 0.000 0.000 0.281 113 T C -2.102 172.670 174.700 0.121 0.000 0.998 113 T CA -1.705 60.491 62.100 0.160 0.000 1.019 113 T CB 1.697 70.606 68.868 0.069 0.000 1.061 113 T HN -0.217 nan 8.240 nan 0.000 0.518 114 P HA -0.030 nan 4.420 nan 0.000 0.217 114 P C 1.583 178.904 177.300 0.034 0.000 1.150 114 P CA 1.069 64.225 63.100 0.093 0.000 0.832 114 P CB -0.194 31.654 31.700 0.246 0.000 0.787 115 T N -0.456 114.127 114.554 0.049 0.000 2.720 115 T HA -0.174 4.176 4.350 0.000 0.000 0.268 115 T C 1.597 176.280 174.700 -0.028 0.000 1.037 115 T CA 1.396 63.508 62.100 0.019 0.000 1.144 115 T CB -0.671 68.215 68.868 0.029 0.000 0.864 115 T HN 0.331 nan 8.240 nan 0.000 0.444 116 E N 0.324 120.504 120.200 -0.033 0.000 2.072 116 E HA -0.079 4.271 4.350 0.000 0.000 0.191 116 E C 2.377 178.914 176.600 -0.105 0.000 0.985 116 E CA 0.809 57.179 56.400 -0.050 0.000 0.801 116 E CB -0.211 29.470 29.700 -0.031 0.000 0.750 116 E HN 0.232 nan 8.360 nan 0.000 0.452 117 V N 1.922 121.722 119.914 -0.188 0.000 2.287 117 V HA -0.264 3.856 4.120 0.000 0.000 0.248 117 V C 2.220 178.087 176.094 -0.380 0.000 1.053 117 V CA 1.787 63.860 62.300 -0.379 0.000 1.027 117 V CB -0.443 30.868 31.823 -0.853 0.000 0.646 117 V HN 0.235 nan 8.190 nan 0.000 0.447 118 E N 0.008 120.026 120.200 -0.303 0.000 2.077 118 E HA -0.202 4.148 4.350 0.000 0.000 0.193 118 E C 2.411 178.951 176.600 -0.099 0.000 0.989 118 E CA 1.117 57.422 56.400 -0.158 0.000 0.800 118 E CB -0.285 29.395 29.700 -0.035 0.000 0.746 118 E HN 0.565 nan 8.360 nan 0.000 0.452 119 R N 0.448 120.902 120.500 -0.078 0.000 2.073 119 R HA -0.090 4.251 4.340 0.000 0.000 0.234 119 R C 2.394 178.661 176.300 -0.054 0.000 1.134 119 R CA 1.284 57.356 56.100 -0.046 0.000 0.952 119 R CB -0.339 29.943 30.300 -0.029 0.000 0.850 119 R HN 0.110 nan 8.270 nan 0.000 0.433 120 A N 1.139 123.909 122.820 -0.084 0.000 1.902 120 A HA -0.140 4.180 4.320 0.000 0.000 0.217 120 A C 2.177 179.704 177.584 -0.095 0.000 1.181 120 A CA 1.154 53.137 52.037 -0.090 0.000 0.623 120 A CB -0.560 18.362 19.000 -0.131 0.000 0.818 120 A HN 0.197 nan 8.150 nan 0.000 0.443 121 L N -0.760 120.388 121.223 -0.125 0.000 2.083 121 L HA -0.211 4.129 4.340 0.000 0.000 0.209 121 L C 2.986 179.822 176.870 -0.057 0.000 1.083 121 L CA 1.008 55.785 54.840 -0.104 0.000 0.752 121 L CB -0.398 41.589 42.059 -0.119 0.000 0.899 121 L HN 0.449 nan 8.230 nan 0.000 0.433 122 A N -0.478 122.315 122.820 -0.044 0.000 2.121 122 A HA -0.074 4.246 4.320 0.000 0.000 0.218 122 A C 1.968 179.545 177.584 -0.012 0.000 1.154 122 A CA 1.018 53.043 52.037 -0.021 0.000 0.679 122 A CB -0.457 18.534 19.000 -0.014 0.000 0.795 122 A HN 0.434 nan 8.150 nan 0.000 0.458 123 L N -1.191 120.025 121.223 -0.012 0.000 2.611 123 L HA 0.243 4.584 4.340 0.000 0.000 0.229 123 L C 1.493 178.366 176.870 0.005 0.000 1.137 123 L CA 0.425 55.270 54.840 0.007 0.000 0.901 123 L CB -0.174 41.903 42.059 0.029 0.000 1.098 123 L HN 0.525 nan 8.230 nan 0.000 0.456 124 G N 0.792 109.583 108.800 -0.014 0.000 2.143 124 G HA2 -0.273 3.687 3.960 0.000 0.000 0.248 124 G HA3 -0.273 3.687 3.960 0.000 0.000 0.248 124 G C 0.035 174.916 174.900 -0.031 0.000 0.991 124 G CA -0.186 44.903 45.100 -0.018 0.000 0.689 124 G HN 0.262 nan 8.290 nan 0.000 0.522 125 L N 1.209 122.400 121.223 -0.053 0.000 2.272 125 L HA 0.598 4.938 4.340 0.000 0.000 0.289 125 L C 1.251 178.038 176.870 -0.139 0.000 1.032 125 L CA 0.054 54.840 54.840 -0.090 0.000 0.810 125 L CB 1.801 43.794 42.059 -0.110 0.000 1.205 125 L HN 0.296 nan 8.230 nan 0.000 0.422 126 S N 0.664 116.276 115.700 -0.146 0.000 2.666 126 S HA 0.390 4.860 4.470 0.000 0.000 0.239 126 S C 0.356 174.810 174.600 -0.243 0.000 1.031 126 S CA -0.131 57.956 58.200 -0.189 0.000 1.015 126 S CB 0.813 63.934 63.200 -0.131 0.000 0.981 126 S HN 0.545 nan 8.310 nan 0.000 0.547 127 A N 2.091 124.780 122.820 -0.217 0.000 2.285 127 A HA 0.778 5.098 4.320 0.000 0.000 0.310 127 A C -0.658 176.788 177.584 -0.231 0.000 1.266 127 A CA -0.613 51.289 52.037 -0.226 0.000 0.832 127 A CB 0.479 19.383 19.000 -0.160 0.000 1.163 127 A HN 0.504 nan 8.150 nan 0.000 0.499 128 L N 2.040 123.096 121.223 -0.278 0.000 2.365 128 L HA 0.512 4.852 4.340 0.000 0.000 0.273 128 L C 0.284 177.191 176.870 0.062 0.000 1.000 128 L CA -0.859 53.884 54.840 -0.162 0.000 0.819 128 L CB 2.112 44.048 42.059 -0.204 0.000 1.284 128 L HN 0.779 nan 8.230 nan 0.000 0.418 129 K N 1.923 122.373 120.400 0.083 0.000 2.295 129 K HA 0.257 4.577 4.320 0.000 0.000 0.270 129 K C -1.334 175.486 176.600 0.367 0.000 1.011 129 K CA -0.209 56.198 56.287 0.201 0.000 0.953 129 K CB 0.788 33.351 32.500 0.104 0.000 0.956 129 K HN 0.439 nan 8.250 nan 0.000 0.477 130 F N 6.167 126.279 119.950 0.270 0.000 2.403 130 F HA 0.455 4.982 4.527 0.000 0.000 0.355 130 F C -1.754 174.189 175.800 0.238 0.000 1.119 130 F CA -0.842 57.296 58.000 0.230 0.000 1.007 130 F CB 0.662 39.752 39.000 0.150 0.000 1.194 130 F HN 0.522 nan 8.300 nan 0.000 0.443 131 F N 8.847 128.560 119.950 -0.394 0.000 2.615 131 F HA 0.626 5.153 4.527 0.000 0.000 0.312 131 F C -2.911 172.717 175.800 -0.286 0.000 1.119 131 F CA -2.308 55.570 58.000 -0.203 0.000 0.979 131 F CB 1.968 40.935 39.000 -0.054 0.000 1.266 131 F HN 0.232 nan 8.300 nan 0.000 0.444 132 P HA 0.316 nan 4.420 nan 0.000 0.287 132 P C -0.414 176.806 177.300 -0.133 0.000 1.281 132 P CA -0.098 62.487 63.100 -0.858 0.000 0.781 132 P CB 1.593 32.789 31.700 -0.840 0.000 0.903 133 A N 4.393 127.274 122.820 0.102 0.000 1.854 133 A HA -0.138 4.182 4.320 0.000 0.000 0.214 133 A C 1.998 179.757 177.584 0.292 0.000 1.192 133 A CA 1.209 53.475 52.037 0.381 0.000 0.611 133 A CB -0.883 18.367 19.000 0.417 0.000 0.832 133 A HN 0.457 nan 8.150 nan 0.000 0.442 134 E N -0.415 119.869 120.200 0.139 0.000 2.072 134 E HA -0.108 4.242 4.350 0.000 0.000 0.191 134 E C -0.176 176.418 176.600 -0.010 0.000 0.985 134 E CA 1.496 57.913 56.400 0.028 0.000 0.801 134 E CB -1.635 28.029 29.700 -0.060 0.000 0.750 134 E HN 0.448 nan 8.360 nan 0.000 0.452 135 P HA -0.106 nan 4.420 nan 0.000 0.220 135 P C 0.557 177.680 177.300 -0.295 0.000 1.148 135 P CA 0.977 63.961 63.100 -0.192 0.000 0.803 135 P CB -0.092 31.456 31.700 -0.254 0.000 0.782 136 F N -0.632 119.300 119.950 -0.031 0.000 2.730 136 F HA 0.193 4.720 4.527 0.000 0.000 0.295 136 F C 0.579 176.440 175.800 0.102 0.000 1.143 136 F CA -0.198 57.812 58.000 0.017 0.000 1.367 136 F CB -0.267 38.700 39.000 -0.055 0.000 0.970 136 F HN -0.249 nan 8.300 nan 0.000 0.514 137 Q N -0.475 119.403 119.800 0.129 0.000 2.463 137 Q HA -0.204 4.137 4.340 0.000 0.000 0.299 137 Q C 1.619 177.614 176.000 -0.008 0.000 1.353 137 Q CA 0.683 56.501 55.803 0.024 0.000 0.828 137 Q CB -2.046 26.684 28.738 -0.014 0.000 1.157 137 Q HN 0.675 nan 8.270 nan 0.000 0.436 138 G N 0.101 108.962 108.800 0.101 0.000 2.574 138 G HA2 -0.285 3.675 3.960 0.000 0.000 0.220 138 G HA3 -0.285 3.675 3.960 0.000 0.000 0.220 138 G C 1.360 176.051 174.900 -0.349 0.000 1.173 138 G CA 1.216 46.292 45.100 -0.039 0.000 0.772 138 G HN 0.364 nan 8.290 nan 0.000 0.585 139 V N 0.548 120.197 119.914 -0.442 0.000 2.295 139 V HA -0.189 3.931 4.120 0.000 0.000 0.246 139 V C 2.955 178.802 176.094 -0.410 0.000 1.049 139 V CA 2.293 64.248 62.300 -0.575 0.000 1.024 139 V CB -0.492 30.941 31.823 -0.650 0.000 0.648 139 V HN 0.329 nan 8.190 nan 0.000 0.447 140 R N -0.610 119.687 120.500 -0.337 0.000 2.092 140 R HA -0.095 4.245 4.340 0.000 0.000 0.231 140 R C 2.209 178.309 176.300 -0.333 0.000 1.119 140 R CA 1.278 57.209 56.100 -0.282 0.000 0.970 140 R CB -0.455 29.721 30.300 -0.206 0.000 0.864 140 R HN 0.404 nan 8.270 nan 0.000 0.440 141 V N 1.336 120.995 119.914 -0.425 0.000 2.307 141 V HA -0.205 3.915 4.120 0.000 0.000 0.245 141 V C 2.237 177.751 176.094 -0.966 0.000 1.045 141 V CA 1.593 63.493 62.300 -0.667 0.000 1.024 141 V CB -0.387 31.055 31.823 -0.634 0.000 0.651 141 V HN 0.287 nan 8.190 nan 0.000 0.449 142 L N -0.203 120.492 121.223 -0.881 0.000 2.131 142 L HA -0.168 4.173 4.340 0.000 0.000 0.210 142 L C 2.722 179.390 176.870 -0.335 0.000 1.092 142 L CA 1.458 55.874 54.840 -0.707 0.000 0.759 142 L CB -0.625 41.093 42.059 -0.567 0.000 0.903 142 L HN 0.292 nan 8.230 nan 0.000 0.435 143 R N 1.075 121.396 120.500 -0.297 0.000 2.091 143 R HA -0.146 4.194 4.340 0.000 0.000 0.238 143 R C 2.227 178.458 176.300 -0.115 0.000 1.136 143 R CA 1.829 57.826 56.100 -0.172 0.000 0.959 143 R CB -0.672 29.517 30.300 -0.185 0.000 0.856 143 R HN 0.287 nan 8.270 nan 0.000 0.437 144 A N -0.519 122.204 122.820 -0.162 0.000 1.933 144 A HA -0.139 4.181 4.320 0.000 0.000 0.218 144 A C 1.847 179.505 177.584 0.123 0.000 1.175 144 A CA 1.372 53.379 52.037 -0.050 0.000 0.628 144 A CB -0.783 18.174 19.000 -0.072 0.000 0.814 144 A HN 0.465 nan 8.150 nan 0.000 0.444 145 Y N -0.235 120.037 120.300 -0.045 0.000 2.439 145 Y HA 0.060 4.610 4.550 0.000 0.000 0.292 145 Y C 2.828 178.816 175.900 0.146 0.000 1.130 145 Y CA -0.131 58.032 58.100 0.105 0.000 1.254 145 Y CB -1.276 37.272 38.460 0.145 0.000 1.000 145 Y HN 0.357 nan 8.280 nan 0.000 0.554 146 A N 0.117 123.069 122.820 0.221 0.000 1.940 146 A HA -0.256 4.064 4.320 0.000 0.000 0.219 146 A C 2.292 179.944 177.584 0.113 0.000 1.176 146 A CA 2.004 54.142 52.037 0.168 0.000 0.631 146 A CB -0.606 18.444 19.000 0.083 0.000 0.814 146 A HN 0.486 nan 8.150 nan 0.000 0.446 147 E N -0.993 119.244 120.200 0.062 0.000 2.076 147 E HA -0.062 4.288 4.350 0.000 0.000 0.190 147 E C 1.814 178.393 176.600 -0.036 0.000 0.979 147 E CA 1.146 57.551 56.400 0.009 0.000 0.807 147 E CB -0.022 29.670 29.700 -0.013 0.000 0.761 147 E HN 0.302 nan 8.360 nan 0.000 0.454 148 V N -0.424 119.431 119.914 -0.098 0.000 2.992 148 V HA 0.068 4.189 4.120 0.000 0.000 0.250 148 V C -0.175 175.651 176.094 -0.447 0.000 1.090 148 V CA 0.704 62.801 62.300 -0.339 0.000 1.101 148 V CB 0.060 31.553 31.823 -0.550 0.000 0.743 148 V HN 0.178 nan 8.190 nan 0.000 0.468 149 F N 1.991 121.985 119.950 0.073 0.000 2.542 149 F HA 0.487 5.014 4.527 0.000 0.000 0.323 149 F C -1.645 174.206 175.800 0.084 0.000 1.411 149 F CA -2.558 55.476 58.000 0.057 0.000 1.124 149 F CB 0.746 39.782 39.000 0.061 0.000 1.331 149 F HN 0.126 nan 8.300 nan 0.000 0.560 150 P HA -0.150 nan 4.420 nan 0.000 0.233 150 P C 1.096 178.456 177.300 0.101 0.000 1.167 150 P CA 1.081 64.261 63.100 0.133 0.000 0.770 150 P CB 0.244 31.989 31.700 0.076 0.000 0.837 151 E N 0.268 120.524 120.200 0.093 0.000 2.482 151 E HA 0.015 4.365 4.350 0.000 0.000 0.196 151 E C 0.141 176.730 176.600 -0.018 0.000 1.047 151 E CA 0.314 56.735 56.400 0.036 0.000 0.869 151 E CB -0.374 29.344 29.700 0.031 0.000 0.836 151 E HN 0.066 nan 8.360 nan 0.000 0.520 152 V N 2.577 122.481 119.914 -0.017 0.000 2.483 152 V HA 0.359 4.479 4.120 0.000 0.000 0.295 152 V C 0.264 176.223 176.094 -0.225 0.000 1.035 152 V CA -0.900 61.272 62.300 -0.213 0.000 0.896 152 V CB 1.549 33.143 31.823 -0.382 0.000 0.986 152 V HN 0.243 nan 8.190 nan 0.000 0.447 153 R N 2.874 123.183 120.500 -0.318 0.000 2.664 153 R HA 0.772 5.112 4.340 0.000 0.000 0.286 153 R C -1.733 174.360 176.300 -0.344 0.000 0.967 153 R CA -0.566 55.422 56.100 -0.186 0.000 0.933 153 R CB 1.562 31.819 30.300 -0.071 0.000 1.146 153 R HN 0.409 nan 8.270 nan 0.000 0.468 154 F N 1.188 121.174 119.950 0.060 0.000 2.546 154 F HA 0.448 4.975 4.527 0.000 0.000 0.320 154 F C -0.109 175.736 175.800 0.075 0.000 1.076 154 F CA -1.081 56.970 58.000 0.085 0.000 0.928 154 F CB 2.221 41.291 39.000 0.116 0.000 1.189 154 F HN 0.298 nan 8.300 nan 0.000 0.465 155 L N 5.608 127.009 121.223 0.296 0.000 2.435 155 L HA 0.430 4.770 4.340 0.000 0.000 0.253 155 L C -2.437 174.581 176.870 0.248 0.000 1.087 155 L CA -2.049 52.908 54.840 0.195 0.000 0.950 155 L CB 0.910 43.040 42.059 0.117 0.000 1.304 155 L HN 0.249 nan 8.230 nan 0.000 0.453 156 P HA 0.157 nan 4.420 nan 0.000 0.271 156 P C -0.699 176.692 177.300 0.152 0.000 1.216 156 P CA 0.066 63.305 63.100 0.232 0.000 0.771 156 P CB 1.224 32.934 31.700 0.016 0.000 0.864 157 T N -0.948 113.765 114.554 0.265 0.000 2.923 157 T HA 0.682 5.032 4.350 0.000 0.000 0.311 157 T C -0.426 174.510 174.700 0.393 0.000 1.183 157 T CA -0.381 61.882 62.100 0.272 0.000 1.020 157 T CB 1.195 70.207 68.868 0.240 0.000 1.165 157 T HN 0.687 nan 8.240 nan 0.000 0.482 158 G N 0.160 109.156 108.800 0.327 0.000 3.152 158 G HA2 0.453 4.413 3.960 0.000 0.000 0.666 158 G HA3 0.453 4.413 3.960 0.000 0.000 0.666 158 G C 0.815 175.821 174.900 0.176 0.000 1.205 158 G CA 0.434 45.720 45.100 0.309 0.000 1.178 158 G HN 2.442 nan 8.290 nan 0.000 0.510 159 G N 0.381 109.284 108.800 0.173 0.000 2.162 159 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 159 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 159 G C 0.693 175.673 174.900 0.134 0.000 0.976 159 G CA 0.502 45.682 45.100 0.134 0.000 0.655 159 G HN 1.533 nan 8.290 nan 0.000 0.533 160 I N 0.555 121.186 120.570 0.102 0.000 2.588 160 I HA 0.312 4.482 4.170 0.000 0.000 0.283 160 I C 0.796 176.741 176.117 -0.287 0.000 1.119 160 I CA 0.542 61.839 61.300 -0.004 0.000 1.419 160 I CB 0.773 38.688 38.000 -0.143 0.000 1.394 160 I HN 0.058 nan 8.210 nan 0.000 0.562 161 K N 4.474 124.676 120.400 -0.330 0.000 2.433 161 K HA 0.324 4.644 4.320 0.000 0.000 0.252 161 K C 0.478 176.561 176.600 -0.863 0.000 1.015 161 K CA -0.841 54.983 56.287 -0.772 0.000 0.860 161 K CB 1.836 34.068 32.500 -0.447 0.000 1.359 161 K HN 0.428 nan 8.250 nan 0.000 0.452 162 E N 1.463 121.209 120.200 -0.757 0.000 2.086 162 E HA -0.308 4.042 4.350 0.000 0.000 0.200 162 E C 1.426 177.863 176.600 -0.270 0.000 1.012 162 E CA 2.179 58.366 56.400 -0.355 0.000 0.812 162 E CB 0.024 29.660 29.700 -0.106 0.000 0.743 162 E HN 0.631 nan 8.360 nan 0.000 0.453 163 E N 0.474 120.469 120.200 -0.343 0.000 2.267 163 E HA -0.217 4.133 4.350 0.000 0.000 0.197 163 E C 1.555 177.994 176.600 -0.268 0.000 0.998 163 E CA 1.240 57.457 56.400 -0.305 0.000 0.830 163 E CB -0.227 29.261 29.700 -0.353 0.000 0.751 163 E HN 0.426 nan 8.360 nan 0.000 0.491 164 H N 0.295 119.290 119.070 -0.124 0.000 2.551 164 H HA 0.171 4.727 4.556 0.000 0.000 0.266 164 H C 2.075 177.430 175.328 0.045 0.000 0.964 164 H CA 0.419 56.444 56.048 -0.037 0.000 1.180 164 H CB 0.154 29.955 29.762 0.065 0.000 1.408 164 H HN 0.221 nan 8.280 nan 0.000 0.563 165 L N 0.813 122.085 121.223 0.081 0.000 2.083 165 L HA -0.100 4.241 4.340 0.000 0.000 0.209 165 L C -0.400 176.541 176.870 0.119 0.000 1.083 165 L CA 1.074 55.993 54.840 0.131 0.000 0.752 165 L CB -1.494 40.603 42.059 0.064 0.000 0.899 165 L HN 0.211 nan 8.230 nan 0.000 0.433 166 P HA -0.181 nan 4.420 nan 0.000 0.215 166 P C 1.271 178.593 177.300 0.036 0.000 1.153 166 P CA 1.627 64.715 63.100 -0.019 0.000 0.853 166 P CB -0.083 31.540 31.700 -0.129 0.000 0.788 167 H N -3.014 116.047 119.070 -0.014 0.000 2.423 167 H HA -0.088 4.468 4.556 0.000 0.000 0.297 167 H C 1.820 177.065 175.328 -0.139 0.000 1.075 167 H CA 0.755 56.737 56.048 -0.111 0.000 1.342 167 H CB -0.359 29.282 29.762 -0.201 0.000 1.395 167 H HN 0.200 nan 8.280 nan 0.000 0.530 168 Y N 0.127 120.490 120.300 0.105 0.000 2.263 168 Y HA -0.147 4.404 4.550 0.000 0.000 0.292 168 Y C 2.699 178.633 175.900 0.056 0.000 1.130 168 Y CA 0.558 58.691 58.100 0.055 0.000 1.179 168 Y CB -0.058 38.433 38.460 0.050 0.000 0.998 168 Y HN 0.216 nan 8.280 nan 0.000 0.532 169 A N 0.101 123.050 122.820 0.215 0.000 2.019 169 A HA -0.146 4.175 4.320 0.000 0.000 0.219 169 A C 2.270 179.917 177.584 0.104 0.000 1.164 169 A CA 1.587 53.710 52.037 0.143 0.000 0.644 169 A CB -1.011 18.056 19.000 0.113 0.000 0.805 169 A HN 0.400 nan 8.150 nan 0.000 0.449 170 A N -0.808 122.068 122.820 0.092 0.000 2.167 170 A HA 0.350 4.670 4.320 0.000 0.000 0.214 170 A C 0.921 178.532 177.584 0.045 0.000 1.151 170 A CA -0.004 52.071 52.037 0.062 0.000 0.735 170 A CB -0.409 18.628 19.000 0.061 0.000 0.802 170 A HN 0.449 nan 8.150 nan 0.000 0.467 171 L N 0.460 121.718 121.223 0.058 0.000 2.426 171 L HA 0.164 4.505 4.340 0.000 0.000 0.271 171 L C -0.978 175.932 176.870 0.067 0.000 1.169 171 L CA -1.394 53.475 54.840 0.049 0.000 0.836 171 L CB 0.739 42.839 42.059 0.067 0.000 1.112 171 L HN 0.140 nan 8.230 nan 0.000 0.465 172 P HA -0.032 nan 4.420 nan 0.000 0.240 172 P C 0.096 177.450 177.300 0.089 0.000 1.190 172 P CA 0.605 63.745 63.100 0.065 0.000 0.781 172 P CB 0.155 31.887 31.700 0.053 0.000 0.931 173 N N -0.069 118.707 118.700 0.126 0.000 2.328 173 N HA 0.107 4.847 4.740 0.000 0.000 0.247 173 N C -0.307 175.330 175.510 0.211 0.000 1.165 173 N CA -0.534 52.624 53.050 0.179 0.000 0.873 173 N CB -0.563 38.090 38.487 0.277 0.000 1.125 173 N HN 0.077 nan 8.380 nan 0.000 0.513 174 L N 0.863 122.181 121.223 0.158 0.000 2.260 174 L HA 0.288 4.628 4.340 0.000 0.000 0.289 174 L C 1.105 178.038 176.870 0.106 0.000 1.057 174 L CA -0.604 54.333 54.840 0.160 0.000 0.811 174 L CB 1.023 43.174 42.059 0.152 0.000 1.184 174 L HN 0.080 nan 8.230 nan 0.000 0.429 175 L N 5.651 126.930 121.223 0.093 0.000 2.023 175 L HA 0.458 4.798 4.340 0.000 0.000 0.205 175 L C 0.579 177.473 176.870 0.040 0.000 1.073 175 L CA 1.661 56.523 54.840 0.037 0.000 0.745 175 L CB -0.311 41.749 42.059 0.001 0.000 0.900 175 L HN 0.775 nan 8.230 nan 0.000 0.435 176 A N -1.900 120.957 122.820 0.061 0.000 2.586 176 A HA 0.560 4.880 4.320 0.000 0.000 0.291 176 A C -1.252 176.373 177.584 0.069 0.000 1.062 176 A CA -0.138 51.937 52.037 0.062 0.000 0.666 176 A CB 0.473 19.497 19.000 0.040 0.000 1.281 176 A HN 0.453 nan 8.150 nan 0.000 0.421 177 V N -0.303 119.656 119.914 0.075 0.000 2.481 177 V HA 0.882 5.002 4.120 0.000 0.000 0.286 177 V C 0.459 176.646 176.094 0.155 0.000 1.042 177 V CA 0.215 62.545 62.300 0.051 0.000 0.928 177 V CB 0.965 32.798 31.823 0.017 0.000 0.986 177 V HN 1.719 nan 8.190 nan 0.000 0.462 178 G N 1.886 110.781 108.800 0.159 0.000 2.420 178 G HA2 0.854 4.814 3.960 0.000 0.000 0.331 178 G HA3 0.854 4.814 3.960 0.000 0.000 0.331 178 G C -0.199 174.890 174.900 0.315 0.000 1.168 178 G CA -0.375 44.840 45.100 0.191 0.000 0.936 178 G HN 1.618 nan 8.290 nan 0.000 0.479 179 G N -0.775 108.186 108.800 0.268 0.000 2.355 179 G HA2 0.488 4.448 3.960 0.000 0.000 0.296 179 G HA3 0.488 4.448 3.960 0.000 0.000 0.296 179 G C 0.472 175.457 174.900 0.142 0.000 1.507 179 G CA 0.560 45.880 45.100 0.368 0.000 0.823 179 G HN 1.325 nan 8.290 nan 0.000 0.569 180 S N -1.321 114.499 115.700 0.200 0.000 2.558 180 S HA -0.000 4.470 4.470 0.000 0.000 0.217 180 S C 1.790 176.425 174.600 0.058 0.000 0.975 180 S CA 1.097 59.339 58.200 0.070 0.000 0.912 180 S CB -0.537 62.718 63.200 0.092 0.000 0.776 180 S HN 1.279 nan 8.310 nan 0.000 0.526 181 W N 2.260 123.584 121.300 0.041 0.000 2.350 181 W HA 0.029 4.689 4.660 0.000 0.000 0.289 181 W C 1.226 177.760 176.519 0.025 0.000 1.215 181 W CA 0.557 57.923 57.345 0.034 0.000 1.236 181 W CB -0.643 28.840 29.460 0.039 0.000 1.130 181 W HN 0.205 nan 8.180 nan 0.000 0.541 182 L N 0.888 121.534 121.223 -0.962 0.000 2.191 182 L HA -0.118 4.222 4.340 0.000 0.000 0.212 182 L C 1.961 178.641 176.870 -0.317 0.000 1.103 182 L CA 0.918 55.299 54.840 -0.766 0.000 0.769 182 L CB -0.521 41.038 42.059 -0.833 0.000 0.908 182 L HN 0.117 nan 8.230 nan 0.000 0.438 183 L N -0.112 120.979 121.223 -0.220 0.000 2.848 183 L HA 0.164 4.504 4.340 0.000 0.000 0.240 183 L C -0.085 176.751 176.870 -0.057 0.000 1.232 183 L CA -0.281 54.487 54.840 -0.119 0.000 1.031 183 L CB -0.065 41.933 42.059 -0.103 0.000 1.338 183 L HN 0.190 nan 8.230 nan 0.000 0.509 184 Q N 1.247 121.024 119.800 -0.038 0.000 2.257 184 Q HA 0.660 5.000 4.340 0.000 0.000 0.255 184 Q C 0.561 176.560 176.000 -0.002 0.000 0.920 184 Q CA 0.116 55.919 55.803 0.000 0.000 0.927 184 Q CB 2.312 31.071 28.738 0.036 0.000 1.229 184 Q HN 0.368 nan 8.270 nan 0.000 0.433 185 G N 2.519 111.319 108.800 -0.000 0.000 2.466 185 G HA2 -0.191 3.769 3.960 0.000 0.000 0.316 185 G HA3 -0.191 3.769 3.960 0.000 0.000 0.316 185 G C -0.522 174.374 174.900 -0.006 0.000 1.270 185 G CA -0.412 44.688 45.100 0.001 0.000 0.982 185 G HN 0.819 nan 8.290 nan 0.000 0.506 186 N N -0.768 117.929 118.700 -0.005 0.000 2.364 186 N HA 0.474 5.214 4.740 0.000 0.000 0.264 186 N C 1.626 177.129 175.510 -0.012 0.000 1.263 186 N CA -0.515 52.531 53.050 -0.007 0.000 0.959 186 N CB 1.138 39.622 38.487 -0.004 0.000 1.204 186 N HN 0.461 nan 8.380 nan 0.000 0.550 187 L N -0.601 120.615 121.223 -0.012 0.000 2.131 187 L HA -0.154 4.186 4.340 0.000 0.000 0.210 187 L C 2.733 179.595 176.870 -0.013 0.000 1.092 187 L CA 1.344 56.174 54.840 -0.015 0.000 0.759 187 L CB -0.562 41.489 42.059 -0.013 0.000 0.903 187 L HN 0.772 nan 8.230 nan 0.000 0.435 188 E N 0.334 120.529 120.200 -0.008 0.000 2.077 188 E HA -0.249 4.101 4.350 0.000 0.000 0.193 188 E C 2.223 178.820 176.600 -0.005 0.000 0.989 188 E CA 1.247 57.644 56.400 -0.005 0.000 0.800 188 E CB 0.022 29.721 29.700 -0.001 0.000 0.746 188 E HN 0.472 nan 8.360 nan 0.000 0.452 189 A N 0.299 123.116 122.820 -0.004 0.000 1.930 189 A HA -0.108 4.212 4.320 0.000 0.000 0.217 189 A C 2.370 179.948 177.584 -0.011 0.000 1.175 189 A CA 1.223 53.260 52.037 -0.001 0.000 0.627 189 A CB -0.519 18.482 19.000 0.002 0.000 0.815 189 A HN 0.213 nan 8.150 nan 0.000 0.443 190 V N 0.107 120.007 119.914 -0.024 0.000 2.295 190 V HA -0.269 3.851 4.120 0.000 0.000 0.246 190 V C 2.642 178.711 176.094 -0.041 0.000 1.049 190 V CA 2.316 64.588 62.300 -0.047 0.000 1.024 190 V CB -0.812 30.979 31.823 -0.053 0.000 0.648 190 V HN 0.666 nan 8.190 nan 0.000 0.447 191 R N 0.147 120.632 120.500 -0.026 0.000 2.091 191 R HA -0.196 4.144 4.340 0.000 0.000 0.238 191 R C 2.299 178.594 176.300 -0.009 0.000 1.136 191 R CA 1.778 57.867 56.100 -0.018 0.000 0.959 191 R CB -0.465 29.829 30.300 -0.011 0.000 0.856 191 R HN 0.499 nan 8.270 nan 0.000 0.437 192 A N 1.082 123.901 122.820 -0.002 0.000 1.902 192 A HA -0.175 4.145 4.320 0.000 0.000 0.217 192 A C 1.987 179.584 177.584 0.022 0.000 1.181 192 A CA 1.620 53.664 52.037 0.012 0.000 0.623 192 A CB -0.308 18.701 19.000 0.015 0.000 0.818 192 A HN 0.345 nan 8.150 nan 0.000 0.443 193 K N -0.515 119.893 120.400 0.013 0.000 2.097 193 K HA -0.033 4.287 4.320 0.000 0.000 0.205 193 K C 1.857 178.468 176.600 0.019 0.000 1.050 193 K CA 1.272 57.578 56.287 0.032 0.000 0.938 193 K CB -0.297 32.198 32.500 -0.008 0.000 0.718 193 K HN 0.305 nan 8.250 nan 0.000 0.442 194 V N 1.454 121.349 119.914 -0.032 0.000 2.343 194 V HA -0.241 3.880 4.120 0.000 0.000 0.247 194 V C 2.210 178.314 176.094 0.018 0.000 1.051 194 V CA 1.634 63.916 62.300 -0.031 0.000 1.036 194 V CB -0.465 31.328 31.823 -0.050 0.000 0.654 194 V HN 0.276 nan 8.190 nan 0.000 0.451 195 R N 0.145 120.657 120.500 0.019 0.000 2.091 195 R HA -0.156 4.184 4.340 0.000 0.000 0.238 195 R C 2.423 178.752 176.300 0.049 0.000 1.136 195 R CA 1.572 57.690 56.100 0.030 0.000 0.959 195 R CB -0.614 29.699 30.300 0.022 0.000 0.856 195 R HN 0.543 nan 8.270 nan 0.000 0.437 196 A N 1.037 123.895 122.820 0.064 0.000 1.930 196 A HA -0.072 4.248 4.320 0.000 0.000 0.217 196 A C 2.333 179.984 177.584 0.113 0.000 1.175 196 A CA 1.576 53.662 52.037 0.080 0.000 0.627 196 A CB -0.506 18.549 19.000 0.091 0.000 0.815 196 A HN 0.404 nan 8.150 nan 0.000 0.443 197 A N -0.057 122.857 122.820 0.156 0.000 1.898 197 A HA -0.121 4.199 4.320 0.000 0.000 0.216 197 A C 2.084 179.754 177.584 0.144 0.000 1.181 197 A CA 1.698 53.866 52.037 0.218 0.000 0.620 197 A CB -0.419 18.771 19.000 0.318 0.000 0.819 197 A HN 0.519 nan 8.150 nan 0.000 0.442 198 K N -0.151 120.308 120.400 0.097 0.000 2.103 198 K HA -0.118 4.202 4.320 0.000 0.000 0.207 198 K C 2.245 178.883 176.600 0.064 0.000 1.048 198 K CA 1.189 57.519 56.287 0.072 0.000 0.930 198 K CB -0.344 32.185 32.500 0.048 0.000 0.716 198 K HN 0.452 nan 8.250 nan 0.000 0.444 199 A N 1.036 123.892 122.820 0.060 0.000 1.933 199 A HA -0.126 4.194 4.320 0.000 0.000 0.218 199 A C 2.020 179.633 177.584 0.049 0.000 1.175 199 A CA 1.325 53.390 52.037 0.047 0.000 0.628 199 A CB -0.451 18.574 19.000 0.041 0.000 0.814 199 A HN 0.174 nan 8.150 nan 0.000 0.444 200 L N -0.963 120.297 121.223 0.063 0.000 2.418 200 L HA 0.152 4.492 4.340 0.000 0.000 0.218 200 L C 0.836 177.746 176.870 0.068 0.000 1.125 200 L CA -0.000 54.873 54.840 0.056 0.000 0.835 200 L CB -0.195 41.897 42.059 0.056 0.000 0.953 200 L HN 0.271 nan 8.230 nan 0.000 0.454 201 L N 0.000 121.273 121.223 0.083 0.000 2.949 201 L HA 0.000 4.340 4.340 0.000 0.000 0.249 201 L CA 0.000 54.893 54.840 0.089 0.000 0.813 201 L CB 0.000 42.123 42.059 0.106 0.000 0.961 201 L HN 0.000 nan 8.230 nan 0.000 0.502