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 9aat_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSWWSHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLNC DATA SEQUENCE VRKAEAMIAA KKXMDKEYLP IAGLADFTRA SAELALGENS EAFKSGRYVT DATA SEQUENCE VQGISGTGSL RVGANFLQRF FKFSXXRDXX VYLPKPSWGN HTPIFRDAGL DATA SEQUENCE XQLQAYRYYD PKTCSLDFTG AMEDISKIPE KSIILLHACA HNPTGVDPRQ DATA SEQUENCE EQWKELASVV KKRNLLAYFD MAYQGFASGD INRDAWALRH FIEQGIDVVL DATA SEQUENCE SQSYAKNMGL YGERAGAFTV ICRDAEEAKR VESQLKILIR PMYSNPPMNG DATA SEQUENCE ARIASLILNT PELRKEWLVE VKGMADRIIS MRTQLVSNLK KEGSSHNWQH DATA SEQUENCE ITDQIGMFCF TGLKPEQVER LTKEFSIYMT KDGRISVAGV ASSNVGYLAH DATA SEQUENCE AIHQXVTK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.011 174.600 -0.981 0.000 1.055 3 S CA 0.000 57.810 58.200 -0.650 0.000 1.107 3 S CB 0.000 63.066 63.200 -0.224 0.000 0.593 4 S N -0.593 114.768 115.700 -0.566 0.000 3.586 4 S HA -0.170 4.457 4.470 0.261 0.000 0.309 4 S C 0.567 174.922 174.600 -0.407 0.000 1.195 4 S CA 1.505 59.470 58.200 -0.392 0.000 0.895 4 S CB -2.732 60.300 63.200 -0.280 0.000 0.983 4 S HN 0.960 nan 8.310 nan 0.000 0.563 5 W N -0.136 120.893 121.300 -0.452 0.000 2.388 5 W HA 0.254 5.071 4.660 0.261 0.000 0.294 5 W C 1.777 177.855 176.519 -0.734 0.000 1.212 5 W CA 0.596 57.427 57.345 -0.857 0.000 1.271 5 W CB -0.337 28.147 29.460 -1.626 0.000 1.126 5 W HN 0.643 nan 8.180 nan 0.000 0.535 6 W N 0.093 121.595 121.300 0.337 0.000 3.132 6 W HA 0.139 4.956 4.660 0.262 0.000 0.364 6 W C 2.209 178.762 176.519 0.057 0.000 1.129 6 W CA 0.312 57.745 57.345 0.147 0.000 1.815 6 W CB -0.703 28.806 29.460 0.082 0.000 1.099 6 W HN -0.230 nan 8.180 nan 0.000 0.605 7 S N 0.612 116.474 115.700 0.270 0.000 2.419 7 S HA -0.307 4.320 4.470 0.261 0.000 0.235 7 S C 1.598 176.309 174.600 0.186 0.000 1.019 7 S CA 1.751 60.061 58.200 0.183 0.000 0.982 7 S CB -0.864 62.403 63.200 0.112 0.000 0.789 7 S HN 0.551 nan 8.310 nan 0.000 0.490 8 H N 0.328 119.470 119.070 0.120 0.000 2.539 8 H HA 0.392 5.104 4.556 0.261 0.000 0.269 8 H C 0.074 175.473 175.328 0.119 0.000 0.980 8 H CA -0.244 55.864 56.048 0.100 0.000 1.152 8 H CB -0.967 28.846 29.762 0.085 0.000 1.407 8 H HN 0.282 nan 8.280 nan 0.000 0.564 9 V N 2.705 122.417 119.914 -0.337 0.000 2.455 9 V HA 0.060 4.337 4.120 0.261 0.000 0.273 9 V C 0.400 176.458 176.094 -0.061 0.000 1.045 9 V CA -0.262 61.910 62.300 -0.214 0.000 0.976 9 V CB 1.029 32.765 31.823 -0.145 0.000 0.993 9 V HN 0.344 nan 8.190 nan 0.000 0.475 10 E N 3.430 123.608 120.200 -0.036 0.000 2.277 10 E HA 0.389 4.896 4.350 0.261 0.000 0.274 10 E C -0.224 176.366 176.600 -0.017 0.000 1.022 10 E CA -0.948 55.447 56.400 -0.009 0.000 0.853 10 E CB 1.551 31.254 29.700 0.006 0.000 1.086 10 E HN 0.623 nan 8.360 nan 0.000 0.397 11 M N 2.016 121.611 119.600 -0.009 0.000 2.246 11 M HA 0.140 4.777 4.480 0.261 0.000 0.350 11 M C 0.163 176.455 176.300 -0.013 0.000 1.406 11 M CA 0.284 55.576 55.300 -0.013 0.000 1.089 11 M CB 0.522 33.119 32.600 -0.006 0.000 1.782 11 M HN 0.518 nan 8.290 nan 0.000 0.457 12 G N 5.489 114.277 108.800 -0.020 0.000 2.606 12 G HA2 0.499 4.615 3.960 0.261 0.000 0.252 12 G HA3 0.499 4.615 3.960 0.261 0.000 0.252 12 G C -2.476 172.416 174.900 -0.015 0.000 1.206 12 G CA -1.135 43.954 45.100 -0.020 0.000 0.861 12 G HN 0.686 nan 8.290 nan 0.000 0.561 13 P HA 0.272 nan 4.420 nan 0.000 0.271 13 P C -2.267 175.026 177.300 -0.012 0.000 1.218 13 P CA -0.872 62.222 63.100 -0.010 0.000 0.780 13 P CB 0.431 32.124 31.700 -0.010 0.000 0.901 14 P HA 0.287 nan 4.420 nan 0.000 0.281 14 P C -0.787 176.510 177.300 -0.004 0.000 1.249 14 P CA -0.251 62.846 63.100 -0.005 0.000 0.810 14 P CB 0.659 32.360 31.700 0.002 0.000 1.008 15 D N 1.614 122.012 120.400 -0.004 0.000 2.312 15 D HA 0.158 4.955 4.640 0.261 0.000 0.252 15 D C -1.506 174.800 176.300 0.009 0.000 1.150 15 D CA -1.974 52.024 54.000 -0.003 0.000 0.870 15 D CB 0.890 41.686 40.800 -0.006 0.000 1.153 15 D HN 0.117 nan 8.370 nan 0.000 0.457 16 P HA 0.005 nan 4.420 nan 0.000 0.219 16 P C 1.528 178.849 177.300 0.035 0.000 1.150 16 P CA 0.638 63.752 63.100 0.024 0.000 0.814 16 P CB 0.357 32.070 31.700 0.022 0.000 0.787 17 I N -1.532 119.057 120.570 0.031 0.000 2.394 17 I HA -0.186 4.141 4.170 0.261 0.000 0.251 17 I C 2.131 178.271 176.117 0.038 0.000 1.136 17 I CA 0.903 62.228 61.300 0.041 0.000 1.425 17 I CB -0.440 37.586 38.000 0.043 0.000 1.079 17 I HN -0.079 nan 8.210 nan 0.000 0.425 18 L N 0.787 122.027 121.223 0.028 0.000 2.027 18 L HA -0.072 4.424 4.340 0.261 0.000 0.206 18 L C 2.561 179.448 176.870 0.028 0.000 1.074 18 L CA 1.964 56.818 54.840 0.023 0.000 0.745 18 L CB -1.015 41.053 42.059 0.015 0.000 0.898 18 L HN 0.196 nan 8.230 nan 0.000 0.433 19 G N -1.104 107.716 108.800 0.033 0.000 2.476 19 G HA2 -0.255 3.862 3.960 0.261 0.000 0.218 19 G HA3 -0.255 3.862 3.960 0.261 0.000 0.218 19 G C 1.563 176.498 174.900 0.059 0.000 1.164 19 G CA 1.249 46.373 45.100 0.042 0.000 0.768 19 G HN 0.290 nan 8.290 nan 0.000 0.560 20 V N 0.769 120.729 119.914 0.076 0.000 2.343 20 V HA -0.175 4.102 4.120 0.261 0.000 0.247 20 V C 3.120 179.247 176.094 0.056 0.000 1.051 20 V CA 2.324 64.695 62.300 0.119 0.000 1.036 20 V CB -0.955 30.952 31.823 0.140 0.000 0.654 20 V HN 0.392 nan 8.190 nan 0.000 0.451 21 T N -0.828 113.746 114.554 0.033 0.000 2.821 21 T HA -0.185 4.321 4.350 0.261 0.000 0.267 21 T C 1.867 176.599 174.700 0.053 0.000 1.046 21 T CA 1.546 63.663 62.100 0.028 0.000 1.139 21 T CB -0.134 68.740 68.868 0.010 0.000 0.871 21 T HN 0.553 nan 8.240 nan 0.000 0.454 22 E N 0.532 120.743 120.200 0.019 0.000 2.072 22 E HA -0.023 4.484 4.350 0.261 0.000 0.191 22 E C 2.462 179.033 176.600 -0.049 0.000 0.985 22 E CA 0.812 57.212 56.400 -0.001 0.000 0.801 22 E CB -0.126 29.577 29.700 0.005 0.000 0.750 22 E HN 0.453 nan 8.360 nan 0.000 0.452 23 A N 0.686 123.465 122.820 -0.069 0.000 1.902 23 A HA -0.193 4.284 4.320 0.261 0.000 0.217 23 A C 1.974 179.296 177.584 -0.437 0.000 1.181 23 A CA 1.220 53.179 52.037 -0.129 0.000 0.623 23 A CB -0.810 18.207 19.000 0.027 0.000 0.818 23 A HN 0.455 nan 8.150 nan 0.000 0.443 24 F N 0.792 120.249 119.950 -0.822 0.000 2.095 24 F HA -0.171 4.514 4.527 0.264 0.000 0.298 24 F C 2.077 177.642 175.800 -0.393 0.000 1.104 24 F CA 2.245 59.657 58.000 -0.980 0.000 1.232 24 F CB -0.178 38.427 39.000 -0.659 0.000 0.987 24 F HN 0.105 nan 8.300 nan 0.000 0.475 25 K N -0.028 120.222 120.400 -0.250 0.000 2.147 25 K HA -0.126 4.351 4.320 0.261 0.000 0.205 25 K C 2.184 178.631 176.600 -0.256 0.000 1.049 25 K CA 1.353 57.497 56.287 -0.237 0.000 0.936 25 K CB -0.158 32.320 32.500 -0.036 0.000 0.722 25 K HN 0.320 nan 8.250 nan 0.000 0.446 26 R N 0.768 121.142 120.500 -0.210 0.000 2.153 26 R HA -0.025 4.472 4.340 0.261 0.000 0.218 26 R C 0.516 176.729 176.300 -0.144 0.000 1.072 26 R CA 0.261 56.278 56.100 -0.138 0.000 0.990 26 R CB -0.089 30.163 30.300 -0.080 0.000 0.889 26 R HN 0.157 nan 8.270 nan 0.000 0.452 27 D N 0.767 121.045 120.400 -0.204 0.000 2.458 27 D HA -0.056 4.741 4.640 0.261 0.000 0.243 27 D C 0.826 177.039 176.300 -0.146 0.000 1.146 27 D CA 0.558 54.484 54.000 -0.123 0.000 0.877 27 D CB 1.372 42.144 40.800 -0.047 0.000 1.176 27 D HN 0.161 nan 8.370 nan 0.000 0.461 28 T N 0.331 114.841 114.554 -0.074 0.000 3.040 28 T HA 0.012 4.518 4.350 0.261 0.000 0.250 28 T C 0.831 175.501 174.700 -0.050 0.000 1.058 28 T CA -0.620 61.438 62.100 -0.069 0.000 0.988 28 T CB -0.025 68.814 68.868 -0.048 0.000 0.993 28 T HN 0.233 nan 8.240 nan 0.000 0.519 29 N N 2.960 121.644 118.700 -0.027 0.000 2.431 29 N HA 0.041 4.938 4.740 0.261 0.000 0.265 29 N C 1.331 176.828 175.510 -0.022 0.000 1.184 29 N CA 0.450 53.494 53.050 -0.010 0.000 0.943 29 N CB 1.267 39.771 38.487 0.028 0.000 1.080 29 N HN 0.365 nan 8.380 nan 0.000 0.477 30 S N 3.049 118.728 115.700 -0.035 0.000 2.537 30 S HA -0.099 4.527 4.470 0.261 0.000 0.240 30 S C 1.272 175.854 174.600 -0.030 0.000 0.981 30 S CA 0.889 59.067 58.200 -0.036 0.000 0.948 30 S CB -0.066 63.111 63.200 -0.039 0.000 0.759 30 S HN 0.639 nan 8.310 nan 0.000 0.531 31 K N 1.499 121.873 120.400 -0.043 0.000 2.374 31 K HA 0.141 4.617 4.320 0.261 0.000 0.196 31 K C 0.384 177.033 176.600 0.081 0.000 1.023 31 K CA -0.197 56.033 56.287 -0.096 0.000 1.103 31 K CB 0.156 32.481 32.500 -0.292 0.000 0.848 31 K HN 0.659 nan 8.250 nan 0.000 0.528 32 K N 0.917 121.411 120.400 0.157 0.000 2.527 32 K HA -0.020 4.457 4.320 0.261 0.000 0.278 32 K C -0.459 176.417 176.600 0.461 0.000 0.981 32 K CA 0.603 57.088 56.287 0.330 0.000 1.009 32 K CB 0.494 33.134 32.500 0.234 0.000 0.895 32 K HN -0.090 nan 8.250 nan 0.000 0.493 33 M N 2.319 122.242 119.600 0.539 0.000 2.464 33 M HA 0.178 4.814 4.480 0.261 0.000 0.308 33 M C -0.830 175.662 176.300 0.320 0.000 1.127 33 M CA -0.930 54.602 55.300 0.387 0.000 0.913 33 M CB 2.166 34.917 32.600 0.251 0.000 1.689 33 M HN 0.651 nan 8.290 nan 0.000 0.445 34 N N 3.312 121.951 118.700 -0.101 0.000 2.621 34 N HA 0.375 5.272 4.740 0.261 0.000 0.237 34 N C -0.861 174.546 175.510 -0.172 0.000 0.997 34 N CA -0.188 52.594 53.050 -0.447 0.000 0.918 34 N CB 0.478 38.196 38.487 -1.282 0.000 1.122 34 N HN 0.735 nan 8.380 nan 0.000 0.510 35 L N 1.727 122.934 121.223 -0.027 0.000 2.791 35 L HA 0.398 4.895 4.340 0.261 0.000 0.239 35 L C 1.522 178.422 176.870 0.051 0.000 1.203 35 L CA -0.169 54.678 54.840 0.011 0.000 1.002 35 L CB 0.538 42.616 42.059 0.032 0.000 1.295 35 L HN 0.533 nan 8.230 nan 0.000 0.504 36 G N -0.615 108.196 108.800 0.019 0.000 3.159 36 G HA2 0.067 4.184 3.960 0.261 0.000 0.232 36 G HA3 0.067 4.184 3.960 0.261 0.000 0.232 36 G C 0.357 175.296 174.900 0.064 0.000 1.116 36 G CA -0.010 45.128 45.100 0.063 0.000 0.767 36 G HN 0.067 nan 8.290 nan 0.000 0.547 37 V N 1.693 121.614 119.914 0.011 0.000 2.529 37 V HA 0.488 4.764 4.120 0.261 0.000 0.292 37 V C 1.340 177.499 176.094 0.107 0.000 1.028 37 V CA 0.778 63.080 62.300 0.003 0.000 1.074 37 V CB 1.289 33.057 31.823 -0.091 0.000 0.958 37 V HN 0.128 nan 8.190 nan 0.000 0.481 38 G N 4.975 113.851 108.800 0.126 0.000 3.523 38 G HA2 0.606 4.723 3.960 0.261 0.000 0.270 38 G HA3 0.606 4.723 3.960 0.261 0.000 0.270 38 G C 0.140 175.130 174.900 0.149 0.000 1.134 38 G CA 0.538 45.781 45.100 0.238 0.000 0.825 38 G HN 1.191 nan 8.290 nan 0.000 0.534 39 A N -0.556 122.277 122.820 0.021 0.000 2.556 39 A HA 0.651 5.127 4.320 0.261 0.000 0.294 39 A C -1.319 176.318 177.584 0.087 0.000 1.091 39 A CA -0.866 51.120 52.037 -0.086 0.000 0.704 39 A CB 1.264 19.945 19.000 -0.531 0.000 1.300 39 A HN 0.210 nan 8.150 nan 0.000 0.406 40 Y N 1.385 121.784 120.300 0.165 0.000 2.457 40 Y HA 0.517 5.224 4.550 0.263 0.000 0.341 40 Y C 0.260 176.242 175.900 0.138 0.000 1.240 40 Y CA 0.619 58.867 58.100 0.247 0.000 1.437 40 Y CB 0.542 39.287 38.460 0.475 0.000 1.328 40 Y HN 0.603 nan 8.280 nan 0.000 0.588 41 R N 3.702 123.820 120.500 -0.636 0.000 2.673 41 R HA 0.214 4.710 4.340 0.261 0.000 0.281 41 R C -0.941 174.867 176.300 -0.820 0.000 0.991 41 R CA -0.926 54.895 56.100 -0.465 0.000 0.896 41 R CB 1.249 31.382 30.300 -0.279 0.000 1.201 41 R HN 0.886 nan 8.270 nan 0.000 0.457 42 D N -0.391 119.780 120.400 -0.381 0.000 2.414 42 D HA -0.011 4.786 4.640 0.261 0.000 0.259 42 D C 0.531 176.708 176.300 -0.206 0.000 1.269 42 D CA -0.338 53.495 54.000 -0.280 0.000 1.028 42 D CB 0.495 41.212 40.800 -0.139 0.000 1.093 42 D HN 0.386 nan 8.370 nan 0.000 0.545 43 D N -1.627 118.695 120.400 -0.129 0.000 2.265 43 D HA -0.131 4.666 4.640 0.261 0.000 0.208 43 D C 0.830 177.094 176.300 -0.060 0.000 0.977 43 D CA 1.030 54.979 54.000 -0.085 0.000 0.871 43 D CB -0.253 40.512 40.800 -0.058 0.000 0.925 43 D HN 0.447 nan 8.370 nan 0.000 0.485 44 N N -1.285 117.384 118.700 -0.052 0.000 2.336 44 N HA 0.187 5.083 4.740 0.261 0.000 0.189 44 N C 0.904 176.400 175.510 -0.023 0.000 1.113 44 N CA 0.420 53.455 53.050 -0.025 0.000 0.858 44 N CB 0.821 39.303 38.487 -0.008 0.000 0.970 44 N HN 0.133 nan 8.380 nan 0.000 0.471 45 G N 0.975 109.743 108.800 -0.054 0.000 2.147 45 G HA2 -0.298 3.819 3.960 0.261 0.000 0.244 45 G HA3 -0.298 3.819 3.960 0.261 0.000 0.244 45 G C -0.154 174.724 174.900 -0.036 0.000 1.005 45 G CA 0.117 45.185 45.100 -0.054 0.000 0.713 45 G HN 0.258 nan 8.290 nan 0.000 0.515 46 K N 0.128 120.512 120.400 -0.027 0.000 2.221 46 K HA 0.543 5.020 4.320 0.261 0.000 0.243 46 K C -2.586 174.041 176.600 0.045 0.000 0.968 46 K CA -2.326 53.971 56.287 0.016 0.000 0.846 46 K CB 1.764 34.291 32.500 0.044 0.000 1.141 46 K HN -0.064 nan 8.250 nan 0.000 0.434 47 P HA -0.068 nan 4.420 nan 0.000 0.269 47 P C -1.495 175.957 177.300 0.253 0.000 1.209 47 P CA 0.165 63.336 63.100 0.118 0.000 0.776 47 P CB 0.240 31.980 31.700 0.068 0.000 0.876 48 Y N 3.311 123.723 120.300 0.187 0.000 2.332 48 Y HA 0.433 5.137 4.550 0.258 0.000 0.326 48 Y C -1.271 174.764 175.900 0.225 0.000 0.978 48 Y CA -1.026 57.211 58.100 0.228 0.000 1.205 48 Y CB 1.002 39.675 38.460 0.355 0.000 1.131 48 Y HN 0.031 nan 8.280 nan 0.000 0.462 49 V N 7.659 127.479 119.914 -0.157 0.000 2.383 49 V HA 0.251 4.528 4.120 0.261 0.000 0.275 49 V C -0.111 175.674 176.094 -0.515 0.000 1.036 49 V CA -0.760 61.411 62.300 -0.215 0.000 0.889 49 V CB 0.849 32.634 31.823 -0.063 0.000 0.985 49 V HN 0.597 nan 8.190 nan 0.000 0.459 50 L N 4.803 125.724 121.223 -0.502 0.000 2.461 50 L HA 0.222 4.718 4.340 0.261 0.000 0.272 50 L C 1.769 178.550 176.870 -0.148 0.000 1.197 50 L CA 0.574 55.166 54.840 -0.415 0.000 0.836 50 L CB 0.040 42.011 42.059 -0.147 0.000 1.105 50 L HN 0.528 nan 8.230 nan 0.000 0.477 51 N N 1.093 119.767 118.700 -0.044 0.000 2.104 51 N HA -0.184 4.713 4.740 0.261 0.000 0.190 51 N C 1.792 177.314 175.510 0.019 0.000 1.024 51 N CA 1.835 54.897 53.050 0.019 0.000 0.853 51 N CB -0.363 38.165 38.487 0.068 0.000 1.008 51 N HN 0.929 nan 8.380 nan 0.000 0.424 52 C N -0.308 119.018 119.300 0.043 0.000 2.419 52 C HA 0.070 4.687 4.460 0.261 0.000 0.281 52 C C 2.724 177.711 174.990 -0.005 0.000 1.336 52 C CA -0.114 58.931 59.018 0.045 0.000 1.770 52 C CB -1.272 26.535 27.740 0.111 0.000 1.929 52 C HN 0.094 nan 8.230 nan 0.000 0.509 53 V N 1.415 121.313 119.914 -0.027 0.000 2.323 53 V HA -0.109 4.168 4.120 0.261 0.000 0.244 53 V C 3.094 179.161 176.094 -0.045 0.000 1.041 53 V CA 1.810 64.075 62.300 -0.057 0.000 1.025 53 V CB -0.669 31.110 31.823 -0.074 0.000 0.656 53 V HN 0.425 nan 8.190 nan 0.000 0.451 54 R N 0.687 121.167 120.500 -0.034 0.000 2.081 54 R HA -0.118 4.378 4.340 0.261 0.000 0.235 54 R C 2.231 178.522 176.300 -0.015 0.000 1.131 54 R CA 1.339 57.426 56.100 -0.021 0.000 0.960 54 R CB -0.592 29.702 30.300 -0.010 0.000 0.856 54 R HN 0.537 nan 8.270 nan 0.000 0.436 55 K N 0.238 120.633 120.400 -0.009 0.000 2.057 55 K HA -0.016 4.460 4.320 0.261 0.000 0.206 55 K C 2.140 178.731 176.600 -0.015 0.000 1.050 55 K CA 1.353 57.638 56.287 -0.004 0.000 0.935 55 K CB -0.150 32.354 32.500 0.007 0.000 0.715 55 K HN 0.111 nan 8.250 nan 0.000 0.439 56 A N 1.628 124.432 122.820 -0.027 0.000 1.930 56 A HA -0.191 4.285 4.320 0.261 0.000 0.217 56 A C 1.961 179.520 177.584 -0.041 0.000 1.175 56 A CA 1.408 53.421 52.037 -0.040 0.000 0.627 56 A CB -0.335 18.627 19.000 -0.062 0.000 0.815 56 A HN 0.280 nan 8.150 nan 0.000 0.443 57 E N -0.393 119.782 120.200 -0.041 0.000 2.072 57 E HA -0.088 4.419 4.350 0.261 0.000 0.191 57 E C 2.309 178.892 176.600 -0.028 0.000 0.985 57 E CA 0.879 57.255 56.400 -0.038 0.000 0.801 57 E CB -0.240 29.439 29.700 -0.035 0.000 0.750 57 E HN 0.608 nan 8.360 nan 0.000 0.452 58 A N 0.740 123.548 122.820 -0.021 0.000 1.902 58 A HA -0.224 4.253 4.320 0.261 0.000 0.217 58 A C 2.120 179.695 177.584 -0.015 0.000 1.181 58 A CA 1.412 53.440 52.037 -0.014 0.000 0.623 58 A CB -0.449 18.546 19.000 -0.008 0.000 0.818 58 A HN 0.188 nan 8.150 nan 0.000 0.443 59 M N -0.823 118.767 119.600 -0.017 0.000 2.080 59 M HA -0.136 4.500 4.480 0.261 0.000 0.260 59 M C 2.071 178.359 176.300 -0.020 0.000 1.068 59 M CA 1.690 56.980 55.300 -0.017 0.000 1.109 59 M CB -0.463 32.126 32.600 -0.018 0.000 1.342 59 M HN 0.444 nan 8.290 nan 0.000 0.405 60 I N -0.256 120.298 120.570 -0.027 0.000 2.179 60 I HA -0.291 4.036 4.170 0.261 0.000 0.242 60 I C 2.645 178.747 176.117 -0.025 0.000 1.088 60 I CA 1.340 62.622 61.300 -0.030 0.000 1.357 60 I CB -0.638 37.338 38.000 -0.040 0.000 1.051 60 I HN 0.274 nan 8.210 nan 0.000 0.409 61 A N 0.829 123.635 122.820 -0.023 0.000 1.873 61 A HA -0.263 4.214 4.320 0.261 0.000 0.218 61 A C 2.558 180.133 177.584 -0.016 0.000 1.193 61 A CA 2.255 54.280 52.037 -0.019 0.000 0.629 61 A CB -1.116 17.874 19.000 -0.017 0.000 0.826 61 A HN 0.450 nan 8.150 nan 0.000 0.447 62 A N -0.419 122.393 122.820 -0.014 0.000 1.948 62 A HA -0.197 4.279 4.320 0.261 0.000 0.220 62 A C 2.031 179.609 177.584 -0.011 0.000 1.177 62 A CA 1.869 53.899 52.037 -0.011 0.000 0.636 62 A CB -0.436 18.559 19.000 -0.009 0.000 0.815 62 A HN 0.557 nan 8.150 nan 0.000 0.449 63 K N -0.623 119.769 120.400 -0.013 0.000 2.525 63 K HA 0.005 4.482 4.320 0.261 0.000 0.192 63 K C -0.172 176.419 176.600 -0.014 0.000 1.029 63 K CA 0.097 56.376 56.287 -0.013 0.000 1.029 63 K CB 0.020 32.512 32.500 -0.014 0.000 0.814 63 K HN 0.231 nan 8.250 nan 0.000 0.503 67 D N 1.075 121.458 120.400 -0.028 0.000 2.414 67 D HA 0.295 5.091 4.640 0.261 0.000 0.251 67 D C -0.283 175.992 176.300 -0.042 0.000 1.252 67 D CA -0.162 53.816 54.000 -0.036 0.000 0.999 67 D CB 0.827 41.606 40.800 -0.035 0.000 1.093 67 D HN 0.537 nan 8.370 nan 0.000 0.515 68 K N -0.628 119.738 120.400 -0.057 0.000 2.646 68 K HA 0.122 4.599 4.320 0.261 0.000 0.206 68 K C -0.424 176.118 176.600 -0.096 0.000 1.069 68 K CA -0.500 55.747 56.287 -0.066 0.000 1.067 68 K CB 0.619 33.077 32.500 -0.070 0.000 0.807 68 K HN 0.366 nan 8.250 nan 0.000 0.482 69 E N 0.572 120.723 120.200 -0.082 0.000 2.404 69 E HA 0.013 4.520 4.350 0.261 0.000 0.261 69 E C -0.089 176.495 176.600 -0.027 0.000 1.074 69 E CA 0.095 56.434 56.400 -0.102 0.000 0.917 69 E CB 0.322 29.991 29.700 -0.051 0.000 0.965 69 E HN 0.007 nan 8.360 nan 0.000 0.433 70 Y N 0.741 121.040 120.300 -0.001 0.000 2.702 70 Y HA -0.070 4.637 4.550 0.261 0.000 0.336 70 Y C 1.051 176.954 175.900 0.005 0.000 1.235 70 Y CA 0.395 58.498 58.100 0.005 0.000 1.492 70 Y CB 0.074 38.540 38.460 0.010 0.000 1.308 70 Y HN 0.247 nan 8.280 nan 0.000 0.589 71 L N 5.051 126.390 121.223 0.193 0.000 2.416 71 L HA 0.379 4.876 4.340 0.261 0.000 0.262 71 L C -1.970 174.952 176.870 0.087 0.000 1.093 71 L CA -2.021 52.881 54.840 0.103 0.000 0.801 71 L CB 1.055 43.157 42.059 0.071 0.000 1.191 71 L HN 0.422 nan 8.230 nan 0.000 0.459 72 P HA 0.082 nan 4.420 nan 0.000 0.270 72 P C 0.856 178.178 177.300 0.037 0.000 1.223 72 P CA -0.082 63.041 63.100 0.039 0.000 0.785 72 P CB 0.660 32.382 31.700 0.037 0.000 0.923 73 I N 0.885 121.461 120.570 0.010 0.000 2.151 73 I HA -0.327 3.999 4.170 0.261 0.000 0.243 73 I C 2.080 178.227 176.117 0.049 0.000 1.080 73 I CA 2.196 63.497 61.300 0.002 0.000 1.339 73 I CB -0.692 37.286 38.000 -0.036 0.000 1.039 73 I HN 0.369 nan 8.210 nan 0.000 0.409 74 A N 0.205 123.056 122.820 0.051 0.000 2.168 74 A HA 0.345 4.821 4.320 0.261 0.000 0.215 74 A C 1.297 178.951 177.584 0.117 0.000 1.152 74 A CA 0.961 53.046 52.037 0.078 0.000 0.716 74 A CB -0.808 18.223 19.000 0.051 0.000 0.794 74 A HN 0.619 nan 8.150 nan 0.000 0.465 75 G N -1.691 107.173 108.800 0.106 0.000 2.610 75 G HA2 0.071 4.187 3.960 0.261 0.000 0.304 75 G HA3 0.071 4.187 3.960 0.261 0.000 0.304 75 G C -0.496 174.468 174.900 0.106 0.000 1.309 75 G CA -0.349 44.819 45.100 0.113 0.000 0.906 75 G HN 1.072 nan 8.290 nan 0.000 0.521 76 L N 1.487 122.775 121.223 0.108 0.000 2.456 76 L HA 0.602 5.099 4.340 0.261 0.000 0.277 76 L C 2.063 179.026 176.870 0.156 0.000 1.124 76 L CA 1.427 56.330 54.840 0.105 0.000 0.880 76 L CB 0.411 42.507 42.059 0.062 0.000 1.192 76 L HN 1.761 nan 8.230 nan 0.000 0.463 77 A N 3.484 126.365 122.820 0.101 0.000 1.927 77 A HA -0.226 4.251 4.320 0.261 0.000 0.220 77 A C 1.798 179.435 177.584 0.089 0.000 1.185 77 A CA 2.076 54.164 52.037 0.085 0.000 0.639 77 A CB -0.530 18.501 19.000 0.052 0.000 0.820 77 A HN 0.841 nan 8.150 nan 0.000 0.451 78 D N -1.603 118.849 120.400 0.087 0.000 2.178 78 D HA -0.102 4.695 4.640 0.261 0.000 0.201 78 D C 1.568 177.914 176.300 0.077 0.000 0.980 78 D CA 1.225 55.268 54.000 0.072 0.000 0.842 78 D CB -0.330 40.506 40.800 0.060 0.000 0.948 78 D HN 0.548 nan 8.370 nan 0.000 0.472 79 F N 1.513 121.443 119.950 -0.032 0.000 2.149 79 F HA -0.162 4.522 4.527 0.262 0.000 0.294 79 F C 2.520 178.307 175.800 -0.021 0.000 1.095 79 F CA 2.021 59.979 58.000 -0.070 0.000 1.276 79 F CB -0.682 38.256 39.000 -0.104 0.000 1.023 79 F HN -0.047 nan 8.300 nan 0.000 0.480 80 T N -0.974 113.550 114.554 -0.050 0.000 2.746 80 T HA -0.206 4.300 4.350 0.261 0.000 0.267 80 T C 2.288 176.953 174.700 -0.059 0.000 1.039 80 T CA 1.393 63.431 62.100 -0.104 0.000 1.142 80 T CB -0.699 68.224 68.868 0.092 0.000 0.866 80 T HN 0.351 nan 8.240 nan 0.000 0.444 81 R N 1.291 121.812 120.500 0.035 0.000 2.073 81 R HA 0.050 4.546 4.340 0.261 0.000 0.234 81 R C 2.781 179.120 176.300 0.065 0.000 1.134 81 R CA 1.478 57.667 56.100 0.148 0.000 0.952 81 R CB -0.847 29.547 30.300 0.156 0.000 0.850 81 R HN 0.517 nan 8.270 nan 0.000 0.433 82 A N -0.215 122.569 122.820 -0.059 0.000 1.972 82 A HA -0.126 4.351 4.320 0.261 0.000 0.219 82 A C 2.193 179.656 177.584 -0.202 0.000 1.169 82 A CA 1.729 53.691 52.037 -0.124 0.000 0.635 82 A CB -0.512 18.408 19.000 -0.133 0.000 0.810 82 A HN 0.418 nan 8.150 nan 0.000 0.446 83 S N -0.630 114.886 115.700 -0.307 0.000 2.355 83 S HA -0.016 4.610 4.470 0.261 0.000 0.222 83 S C 2.251 176.732 174.600 -0.199 0.000 1.031 83 S CA 1.382 59.411 58.200 -0.286 0.000 0.993 83 S CB -0.389 62.472 63.200 -0.565 0.000 0.859 83 S HN 0.777 nan 8.310 nan 0.000 0.453 84 A N 0.886 123.588 122.820 -0.198 0.000 1.898 84 A HA -0.097 4.380 4.320 0.261 0.000 0.216 84 A C 2.018 179.373 177.584 -0.383 0.000 1.181 84 A CA 1.704 53.571 52.037 -0.283 0.000 0.620 84 A CB -0.720 18.021 19.000 -0.432 0.000 0.819 84 A HN 0.685 nan 8.150 nan 0.000 0.442 85 E N -0.579 119.346 120.200 -0.458 0.000 2.077 85 E HA -0.204 4.302 4.350 0.261 0.000 0.193 85 E C 1.913 178.235 176.600 -0.463 0.000 0.989 85 E CA 1.331 57.228 56.400 -0.838 0.000 0.800 85 E CB -0.177 29.023 29.700 -0.834 0.000 0.746 85 E HN 0.446 nan 8.360 nan 0.000 0.452 86 L N 0.810 121.874 121.223 -0.266 0.000 2.017 86 L HA -0.133 4.364 4.340 0.261 0.000 0.208 86 L C 2.221 179.001 176.870 -0.151 0.000 1.073 86 L CA 2.275 57.035 54.840 -0.133 0.000 0.745 86 L CB -0.699 41.351 42.059 -0.016 0.000 0.894 86 L HN 0.156 nan 8.230 nan 0.000 0.432 87 A N -0.765 121.941 122.820 -0.190 0.000 1.854 87 A HA -0.083 4.393 4.320 0.261 0.000 0.214 87 A C 2.173 179.623 177.584 -0.224 0.000 1.192 87 A CA 1.859 53.779 52.037 -0.194 0.000 0.611 87 A CB -0.771 18.112 19.000 -0.196 0.000 0.832 87 A HN 0.476 nan 8.150 nan 0.000 0.442 88 L N -1.352 119.712 121.223 -0.265 0.000 2.270 88 L HA 0.296 4.792 4.340 0.261 0.000 0.210 88 L C 1.172 177.901 176.870 -0.235 0.000 1.104 88 L CA 0.419 55.112 54.840 -0.244 0.000 0.804 88 L CB -0.783 41.140 42.059 -0.227 0.000 0.937 88 L HN 0.619 nan 8.230 nan 0.000 0.450 89 G N 1.029 109.651 108.800 -0.296 0.000 2.785 89 G HA2 -0.177 3.940 3.960 0.261 0.000 0.686 89 G HA3 -0.177 3.940 3.960 0.261 0.000 0.686 89 G C 0.443 175.141 174.900 -0.336 0.000 1.155 89 G CA -0.056 44.894 45.100 -0.250 0.000 0.760 89 G HN 0.433 nan 8.290 nan 0.000 0.624 90 E N 0.739 120.753 120.200 -0.310 0.000 2.160 90 E HA -0.155 4.352 4.350 0.261 0.000 0.195 90 E C 1.361 177.929 176.600 -0.054 0.000 0.991 90 E CA 1.222 57.453 56.400 -0.282 0.000 0.810 90 E CB -0.015 29.589 29.700 -0.159 0.000 0.742 90 E HN 0.391 nan 8.360 nan 0.000 0.466 91 N N 1.075 119.752 118.700 -0.039 0.000 2.268 91 N HA 0.007 4.904 4.740 0.261 0.000 0.204 91 N C -0.178 175.346 175.510 0.023 0.000 1.124 91 N CA 0.127 53.186 53.050 0.015 0.000 0.838 91 N CB 0.827 39.316 38.487 0.004 0.000 0.994 91 N HN 0.031 nan 8.380 nan 0.000 0.489 92 S N 1.020 116.731 115.700 0.020 0.000 2.531 92 S HA -0.010 4.616 4.470 0.261 0.000 0.279 92 S C 1.404 176.049 174.600 0.076 0.000 1.305 92 S CA -0.390 57.822 58.200 0.019 0.000 1.058 92 S CB 1.272 64.463 63.200 -0.014 0.000 0.899 92 S HN 0.202 nan 8.310 nan 0.000 0.493 93 E N 4.655 124.874 120.200 0.033 0.000 2.110 93 E HA -0.144 4.363 4.350 0.261 0.000 0.193 93 E C 1.941 178.569 176.600 0.046 0.000 0.988 93 E CA 1.504 57.923 56.400 0.032 0.000 0.804 93 E CB -0.565 29.137 29.700 0.005 0.000 0.745 93 E HN 0.807 nan 8.360 nan 0.000 0.458 94 A N 0.688 123.536 122.820 0.048 0.000 1.883 94 A HA -0.179 4.298 4.320 0.261 0.000 0.217 94 A C 2.148 179.820 177.584 0.147 0.000 1.186 94 A CA 1.498 53.577 52.037 0.070 0.000 0.624 94 A CB -1.009 18.010 19.000 0.032 0.000 0.822 94 A HN 0.425 nan 8.150 nan 0.000 0.444 95 F N 0.566 120.497 119.950 -0.032 0.000 2.060 95 F HA -0.098 4.589 4.527 0.266 0.000 0.295 95 F C 2.245 178.098 175.800 0.087 0.000 1.120 95 F CA 2.143 60.111 58.000 -0.054 0.000 1.205 95 F CB -0.274 38.617 39.000 -0.183 0.000 0.986 95 F HN 0.078 nan 8.300 nan 0.000 0.470 96 K N -0.027 120.410 120.400 0.063 0.000 2.074 96 K HA -0.185 4.292 4.320 0.261 0.000 0.209 96 K C 2.141 178.691 176.600 -0.083 0.000 1.048 96 K CA 1.796 58.065 56.287 -0.030 0.000 0.926 96 K CB -0.528 32.013 32.500 0.068 0.000 0.713 96 K HN 0.434 nan 8.250 nan 0.000 0.444 97 S N -0.484 115.194 115.700 -0.037 0.000 2.562 97 S HA 0.049 4.676 4.470 0.261 0.000 0.221 97 S C 1.251 175.806 174.600 -0.074 0.000 0.975 97 S CA 0.491 58.665 58.200 -0.044 0.000 0.918 97 S CB 0.109 63.298 63.200 -0.018 0.000 0.772 97 S HN 0.426 nan 8.310 nan 0.000 0.531 98 G N 3.017 111.768 108.800 -0.082 0.000 2.249 98 G HA2 -0.333 3.784 3.960 0.261 0.000 0.273 98 G HA3 -0.333 3.784 3.960 0.261 0.000 0.273 98 G C 0.419 175.193 174.900 -0.210 0.000 1.036 98 G CA 0.316 45.305 45.100 -0.184 0.000 0.824 98 G HN 0.850 nan 8.290 nan 0.000 0.504 99 R N -0.764 119.712 120.500 -0.039 0.000 2.721 99 R HA 0.449 4.946 4.340 0.261 0.000 0.296 99 R C 0.383 176.681 176.300 -0.003 0.000 1.174 99 R CA -0.091 55.981 56.100 -0.048 0.000 1.129 99 R CB -0.160 30.134 30.300 -0.010 0.000 1.316 99 R HN 0.798 nan 8.270 nan 0.000 0.571 100 Y N -2.635 117.610 120.300 -0.091 0.000 2.602 100 Y HA 0.711 5.421 4.550 0.266 0.000 0.342 100 Y C -1.153 174.682 175.900 -0.108 0.000 1.029 100 Y CA -1.775 56.267 58.100 -0.096 0.000 1.080 100 Y CB 1.583 39.999 38.460 -0.073 0.000 1.284 100 Y HN -0.181 nan 8.280 nan 0.000 0.485 101 V N 1.800 121.647 119.914 -0.113 0.000 2.623 101 V HA 0.689 4.965 4.120 0.261 0.000 0.304 101 V C -1.377 174.704 176.094 -0.022 0.000 1.054 101 V CA -0.092 62.101 62.300 -0.179 0.000 0.882 101 V CB 1.746 33.460 31.823 -0.182 0.000 1.002 101 V HN 1.042 nan 8.190 nan 0.000 0.424 102 T N 6.459 121.048 114.554 0.058 0.000 2.824 102 T HA 0.675 5.182 4.350 0.261 0.000 0.282 102 T C -0.576 174.169 174.700 0.075 0.000 0.993 102 T CA -0.330 61.811 62.100 0.069 0.000 0.967 102 T CB 1.494 70.445 68.868 0.138 0.000 0.960 102 T HN 1.205 nan 8.240 nan 0.000 0.441 103 V N 1.655 121.637 119.914 0.113 0.000 2.680 103 V HA 0.640 4.917 4.120 0.261 0.000 0.309 103 V C -0.215 176.022 176.094 0.238 0.000 1.052 103 V CA -1.194 61.203 62.300 0.162 0.000 0.908 103 V CB 1.783 33.697 31.823 0.152 0.000 1.001 103 V HN 0.901 nan 8.190 nan 0.000 0.431 104 Q N 1.731 121.689 119.800 0.264 0.000 2.364 104 Q HA 0.581 5.078 4.340 0.261 0.000 0.267 104 Q C 0.118 176.273 176.000 0.257 0.000 0.999 104 Q CA 0.560 56.555 55.803 0.321 0.000 0.886 104 Q CB 1.112 30.001 28.738 0.252 0.000 1.243 104 Q HN 1.241 nan 8.270 nan 0.000 0.415 105 G N 2.444 111.381 108.800 0.228 0.000 2.730 105 G HA2 0.449 4.566 3.960 0.261 0.000 0.289 105 G HA3 0.449 4.566 3.960 0.261 0.000 0.289 105 G C -0.836 174.086 174.900 0.036 0.000 1.341 105 G CA -0.765 44.437 45.100 0.170 0.000 0.932 105 G HN 0.627 nan 8.290 nan 0.000 0.481 106 I N 2.078 122.610 120.570 -0.064 0.000 2.270 106 I HA 0.247 4.573 4.170 0.261 0.000 0.300 106 I C 1.116 177.217 176.117 -0.027 0.000 1.186 106 I CA 0.341 61.567 61.300 -0.125 0.000 1.431 106 I CB -1.231 36.630 38.000 -0.232 0.000 1.485 106 I HN 0.616 nan 8.210 nan 0.000 0.650 107 S N 3.710 119.416 115.700 0.010 0.000 3.569 107 S HA -0.178 4.449 4.470 0.261 0.000 0.635 107 S C 1.553 176.188 174.600 0.058 0.000 2.396 107 S CA 0.828 59.049 58.200 0.036 0.000 2.612 107 S CB -1.053 62.149 63.200 0.004 0.000 0.331 107 S HN 0.789 nan 8.310 nan 0.000 1.764 108 G N -0.101 108.707 108.800 0.014 0.000 2.402 108 G HA2 -0.065 4.052 3.960 0.261 0.000 0.216 108 G HA3 -0.065 4.052 3.960 0.261 0.000 0.216 108 G C 1.400 176.350 174.900 0.083 0.000 1.162 108 G CA 1.753 46.862 45.100 0.015 0.000 0.777 108 G HN 0.869 nan 8.290 nan 0.000 0.539 109 T N 1.228 115.845 114.554 0.104 0.000 2.622 109 T HA -0.102 4.405 4.350 0.261 0.000 0.266 109 T C 2.512 177.263 174.700 0.085 0.000 1.047 109 T CA 1.625 63.821 62.100 0.161 0.000 1.159 109 T CB -0.897 68.091 68.868 0.199 0.000 0.863 109 T HN 0.340 nan 8.240 nan 0.000 0.422 110 G N 1.112 109.945 108.800 0.055 0.000 2.440 110 G HA2 -0.222 3.894 3.960 0.261 0.000 0.218 110 G HA3 -0.222 3.894 3.960 0.261 0.000 0.218 110 G C 1.894 176.839 174.900 0.075 0.000 1.154 110 G CA 1.233 46.359 45.100 0.043 0.000 0.767 110 G HN 0.520 nan 8.290 nan 0.000 0.552 111 S N 0.413 116.180 115.700 0.112 0.000 2.368 111 S HA -0.006 4.621 4.470 0.261 0.000 0.225 111 S C 2.275 176.954 174.600 0.132 0.000 1.030 111 S CA 0.800 59.105 58.200 0.175 0.000 0.999 111 S CB -0.233 63.125 63.200 0.263 0.000 0.844 111 S HN 0.307 nan 8.310 nan 0.000 0.459 112 L N 0.770 122.071 121.223 0.130 0.000 2.046 112 L HA -0.088 4.409 4.340 0.261 0.000 0.208 112 L C 2.732 179.552 176.870 -0.084 0.000 1.077 112 L CA 1.154 56.048 54.840 0.090 0.000 0.747 112 L CB -0.300 41.795 42.059 0.059 0.000 0.896 112 L HN 0.177 nan 8.230 nan 0.000 0.432 113 R N -0.088 120.355 120.500 -0.096 0.000 2.075 113 R HA -0.114 4.382 4.340 0.261 0.000 0.232 113 R C 2.063 178.301 176.300 -0.103 0.000 1.126 113 R CA 1.558 57.583 56.100 -0.125 0.000 0.963 113 R CB -0.885 29.376 30.300 -0.066 0.000 0.858 113 R HN 0.089 nan 8.270 nan 0.000 0.435 114 V N 0.118 119.971 119.914 -0.102 0.000 2.332 114 V HA -0.172 4.105 4.120 0.261 0.000 0.248 114 V C 2.203 178.097 176.094 -0.334 0.000 1.055 114 V CA 2.173 64.388 62.300 -0.141 0.000 1.038 114 V CB -1.006 30.756 31.823 -0.101 0.000 0.651 114 V HN 0.656 nan 8.190 nan 0.000 0.450 115 G N -0.764 107.635 108.800 -0.669 0.000 2.402 115 G HA2 -0.176 3.940 3.960 0.261 0.000 0.216 115 G HA3 -0.176 3.940 3.960 0.261 0.000 0.216 115 G C 1.766 176.653 174.900 -0.021 0.000 1.162 115 G CA 0.963 45.538 45.100 -0.875 0.000 0.777 115 G HN 0.607 nan 8.290 nan 0.000 0.539 116 A N 1.105 123.963 122.820 0.063 0.000 1.898 116 A HA -0.057 4.420 4.320 0.261 0.000 0.216 116 A C 2.157 179.819 177.584 0.131 0.000 1.181 116 A CA 1.768 53.903 52.037 0.162 0.000 0.620 116 A CB -0.591 18.310 19.000 -0.166 0.000 0.819 116 A HN 0.480 nan 8.150 nan 0.000 0.442 117 N N -1.711 117.025 118.700 0.060 0.000 2.244 117 N HA -0.102 4.794 4.740 0.261 0.000 0.183 117 N C 1.492 177.080 175.510 0.131 0.000 1.016 117 N CA 1.258 54.349 53.050 0.068 0.000 0.866 117 N CB -0.220 38.291 38.487 0.040 0.000 0.980 117 N HN 0.532 nan 8.380 nan 0.000 0.430 118 F N 1.655 121.637 119.950 0.054 0.000 2.113 118 F HA -0.039 4.645 4.527 0.261 0.000 0.297 118 F C 1.728 177.700 175.800 0.286 0.000 1.103 118 F CA 1.144 59.265 58.000 0.202 0.000 1.248 118 F CB -0.213 38.884 39.000 0.162 0.000 0.999 118 F HN -0.055 nan 8.300 nan 0.000 0.475 119 L N -0.047 121.272 121.223 0.161 0.000 2.056 119 L HA -0.206 4.290 4.340 0.261 0.000 0.207 119 L C 2.667 179.602 176.870 0.109 0.000 1.078 119 L CA 1.433 56.364 54.840 0.151 0.000 0.749 119 L CB -1.042 41.150 42.059 0.223 0.000 0.901 119 L HN 0.234 nan 8.230 nan 0.000 0.433 120 Q N 0.796 120.647 119.800 0.086 0.000 2.112 120 Q HA -0.282 4.214 4.340 0.261 0.000 0.206 120 Q C 2.294 178.242 176.000 -0.086 0.000 0.987 120 Q CA 2.003 57.827 55.803 0.035 0.000 0.858 120 Q CB 0.020 28.774 28.738 0.027 0.000 0.905 120 Q HN 0.353 nan 8.270 nan 0.000 0.420 121 R N -1.262 119.113 120.500 -0.207 0.000 2.055 121 R HA -0.043 4.453 4.340 0.261 0.000 0.226 121 R C 1.803 177.657 176.300 -0.742 0.000 1.135 121 R CA 1.612 57.398 56.100 -0.525 0.000 0.959 121 R CB -0.111 29.763 30.300 -0.710 0.000 0.854 121 R HN 0.214 nan 8.270 nan 0.000 0.431 122 F N -1.812 117.973 119.950 -0.275 0.000 2.717 122 F HA 0.245 4.928 4.527 0.260 0.000 0.297 122 F C 0.202 175.924 175.800 -0.130 0.000 1.113 122 F CA -0.488 57.348 58.000 -0.274 0.000 1.319 122 F CB 0.221 38.909 39.000 -0.519 0.000 1.097 122 F HN -0.116 nan 8.300 nan 0.000 0.595 123 F N 3.895 123.823 119.950 -0.037 0.000 2.515 123 F HA 0.190 4.876 4.527 0.265 0.000 0.353 123 F C 1.651 177.425 175.800 -0.044 0.000 1.213 123 F CA -0.947 57.108 58.000 0.092 0.000 1.194 123 F CB -0.036 39.081 39.000 0.195 0.000 1.488 123 F HN -0.031 nan 8.300 nan 0.000 0.619 124 K N 2.291 122.351 120.400 -0.567 0.000 2.365 124 K HA -0.144 4.333 4.320 0.261 0.000 0.199 124 K C 1.197 177.388 176.600 -0.680 0.000 1.045 124 K CA 1.254 57.164 56.287 -0.628 0.000 0.962 124 K CB -0.477 31.599 32.500 -0.707 0.000 0.759 124 K HN 0.466 nan 8.250 nan 0.000 0.469 125 F N 1.452 121.076 119.950 -0.543 0.000 2.234 125 F HA 0.006 4.690 4.527 0.262 0.000 0.299 125 F C 1.495 177.235 175.800 -0.100 0.000 1.087 125 F CA 0.307 58.063 58.000 -0.406 0.000 1.340 125 F CB -0.165 38.472 39.000 -0.605 0.000 1.031 125 F HN 0.097 nan 8.300 nan 0.000 0.500 134 Y N 5.009 125.274 120.300 -0.059 0.000 2.341 134 Y HA 0.720 5.425 4.550 0.259 0.000 0.340 134 Y C 0.333 176.308 175.900 0.125 0.000 0.997 134 Y CA -0.389 57.761 58.100 0.082 0.000 1.149 134 Y CB 1.356 39.928 38.460 0.187 0.000 1.171 134 Y HN 0.473 nan 8.280 nan 0.000 0.494 135 L N 6.318 127.613 121.223 0.121 0.000 2.330 135 L HA 0.599 5.096 4.340 0.261 0.000 0.271 135 L C -2.302 174.346 176.870 -0.370 0.000 1.013 135 L CA -2.422 52.406 54.840 -0.020 0.000 0.816 135 L CB 1.902 43.926 42.059 -0.058 0.000 1.287 135 L HN 0.371 nan 8.230 nan 0.000 0.435 136 P HA 0.133 nan 4.420 nan 0.000 0.274 136 P C -1.478 175.601 177.300 -0.368 0.000 1.237 136 P CA -0.479 62.048 63.100 -0.956 0.000 0.793 136 P CB 0.779 32.019 31.700 -0.768 0.000 0.977 137 K N 2.536 122.802 120.400 -0.224 0.000 2.334 137 K HA 0.416 4.893 4.320 0.261 0.000 0.265 137 K C -2.275 174.367 176.600 0.071 0.000 1.039 137 K CA -1.608 54.659 56.287 -0.033 0.000 0.920 137 K CB 1.384 33.892 32.500 0.013 0.000 1.160 137 K HN 0.396 nan 8.250 nan 0.000 0.451 138 P HA 0.318 nan 4.420 nan 0.000 0.304 138 P C -0.585 176.741 177.300 0.045 0.000 1.310 138 P CA -0.708 62.406 63.100 0.022 0.000 0.796 138 P CB 1.345 33.042 31.700 -0.004 0.000 1.297 139 S N -1.995 113.738 115.700 0.056 0.000 2.697 139 S HA 0.504 5.131 4.470 0.261 0.000 0.289 139 S C -1.670 173.016 174.600 0.142 0.000 1.149 139 S CA -0.594 57.696 58.200 0.150 0.000 0.850 139 S CB 0.162 63.575 63.200 0.354 0.000 1.151 139 S HN 0.423 nan 8.310 nan 0.000 0.491 140 W N 2.602 123.878 121.300 -0.040 0.000 2.295 140 W HA 0.347 5.172 4.660 0.275 0.000 0.335 140 W C 1.288 177.696 176.519 -0.185 0.000 1.351 140 W CA 0.075 57.281 57.345 -0.232 0.000 1.273 140 W CB -0.270 28.897 29.460 -0.489 0.000 1.214 140 W HN 0.820 nan 8.180 nan 0.000 0.563 141 G N 3.825 112.429 108.800 -0.327 0.000 2.513 141 G HA2 -0.430 3.686 3.960 0.261 0.000 0.219 141 G HA3 -0.430 3.686 3.960 0.261 0.000 0.219 141 G C 1.431 175.994 174.900 -0.561 0.000 1.160 141 G CA 1.248 46.128 45.100 -0.367 0.000 0.767 141 G HN 0.760 nan 8.290 nan 0.000 0.571 142 N N -0.307 117.695 118.700 -1.164 0.000 2.364 142 N HA -0.114 4.783 4.740 0.261 0.000 0.183 142 N C 1.857 176.974 175.510 -0.654 0.000 1.022 142 N CA 0.458 52.845 53.050 -1.105 0.000 0.883 142 N CB -0.139 37.384 38.487 -1.606 0.000 0.965 142 N HN 0.618 nan 8.380 nan 0.000 0.438 143 H N -0.736 118.087 119.070 -0.410 0.000 2.352 143 H HA -0.086 4.623 4.556 0.255 0.000 0.299 143 H C 1.971 177.351 175.328 0.087 0.000 1.097 143 H CA 1.654 57.701 56.048 -0.002 0.000 1.311 143 H CB 0.069 29.951 29.762 0.199 0.000 1.377 143 H HN 0.192 nan 8.280 nan 0.000 0.504 144 T N 1.413 116.032 114.554 0.109 0.000 2.555 144 T HA -0.134 4.373 4.350 0.261 0.000 0.264 144 T C -0.640 174.092 174.700 0.054 0.000 1.083 144 T CA 1.907 64.055 62.100 0.080 0.000 1.179 144 T CB -1.036 67.840 68.868 0.012 0.000 0.863 144 T HN 0.404 nan 8.240 nan 0.000 0.412 145 P HA 0.031 nan 4.420 nan 0.000 0.220 145 P C 1.542 178.801 177.300 -0.067 0.000 1.148 145 P CA 0.962 64.030 63.100 -0.054 0.000 0.803 145 P CB -0.288 31.352 31.700 -0.100 0.000 0.782 146 I N -1.413 119.088 120.570 -0.116 0.000 2.099 146 I HA -0.269 4.057 4.170 0.261 0.000 0.239 146 I C 2.358 178.332 176.117 -0.239 0.000 1.066 146 I CA 1.704 62.868 61.300 -0.226 0.000 1.324 146 I CB -0.722 37.059 38.000 -0.366 0.000 1.037 146 I HN -0.176 nan 8.210 nan 0.000 0.401 147 F N 0.291 120.240 119.950 -0.003 0.000 2.146 147 F HA -0.126 4.555 4.527 0.257 0.000 0.298 147 F C 2.700 178.500 175.800 0.000 0.000 1.096 147 F CA 1.241 59.244 58.000 0.004 0.000 1.275 147 F CB -0.572 38.425 39.000 -0.005 0.000 1.008 147 F HN -0.088 nan 8.300 nan 0.000 0.480 148 R N 0.577 121.164 120.500 0.145 0.000 2.073 148 R HA -0.156 4.340 4.340 0.261 0.000 0.234 148 R C 1.693 178.016 176.300 0.039 0.000 1.134 148 R CA 1.970 58.115 56.100 0.075 0.000 0.952 148 R CB -0.427 29.899 30.300 0.043 0.000 0.850 148 R HN 0.150 nan 8.270 nan 0.000 0.433 149 D N 0.194 120.600 120.400 0.009 0.000 2.178 149 D HA -0.110 4.686 4.640 0.261 0.000 0.201 149 D C 1.551 177.851 176.300 -0.001 0.000 0.980 149 D CA 1.347 55.342 54.000 -0.008 0.000 0.842 149 D CB -0.147 40.635 40.800 -0.030 0.000 0.948 149 D HN 0.351 nan 8.370 nan 0.000 0.472 150 A N -0.348 122.475 122.820 0.005 0.000 2.119 150 A HA 0.302 4.778 4.320 0.261 0.000 0.217 150 A C 1.831 179.438 177.584 0.039 0.000 1.153 150 A CA 1.533 53.580 52.037 0.017 0.000 0.692 150 A CB -0.183 18.829 19.000 0.021 0.000 0.799 150 A HN 0.306 nan 8.150 nan 0.000 0.458 151 G N -2.073 106.758 108.800 0.051 0.000 2.154 151 G HA2 -0.141 3.976 3.960 0.261 0.000 0.186 151 G HA3 -0.141 3.976 3.960 0.261 0.000 0.186 151 G C 0.049 174.989 174.900 0.067 0.000 1.000 151 G CA 0.137 45.264 45.100 0.045 0.000 0.664 151 G HN 0.378 nan 8.290 nan 0.000 0.513 155 L N 2.208 123.383 121.223 -0.080 0.000 2.307 155 L HA 0.527 5.023 4.340 0.261 0.000 0.282 155 L C 0.273 177.012 176.870 -0.217 0.000 1.051 155 L CA 0.045 54.802 54.840 -0.137 0.000 0.804 155 L CB 1.261 43.283 42.059 -0.062 0.000 1.197 155 L HN 0.586 nan 8.230 nan 0.000 0.431 156 Q N 1.831 121.414 119.800 -0.361 0.000 2.587 156 Q HA 0.885 5.382 4.340 0.261 0.000 0.293 156 Q C -1.134 174.731 176.000 -0.225 0.000 1.083 156 Q CA -0.874 54.639 55.803 -0.483 0.000 0.792 156 Q CB 2.608 30.552 28.738 -1.323 0.000 1.484 156 Q HN 0.654 nan 8.270 nan 0.000 0.446 157 A N 0.375 123.184 122.820 -0.018 0.000 2.556 157 A HA 0.817 5.293 4.320 0.261 0.000 0.294 157 A C -1.936 175.846 177.584 0.329 0.000 1.091 157 A CA -0.649 51.449 52.037 0.102 0.000 0.704 157 A CB 1.454 20.464 19.000 0.017 0.000 1.300 157 A HN 0.673 nan 8.150 nan 0.000 0.406 158 Y N -0.933 119.484 120.300 0.195 0.000 2.492 158 Y HA 0.790 5.491 4.550 0.253 0.000 0.346 158 Y C -0.136 175.852 175.900 0.148 0.000 0.997 158 Y CA -1.172 57.029 58.100 0.168 0.000 1.025 158 Y CB 1.106 39.655 38.460 0.149 0.000 1.263 158 Y HN 0.713 nan 8.280 nan 0.000 0.454 159 R N 1.849 122.481 120.500 0.219 0.000 2.623 159 R HA 0.095 4.592 4.340 0.261 0.000 0.271 159 R C -0.870 175.558 176.300 0.214 0.000 1.043 159 R CA 0.591 56.775 56.100 0.139 0.000 1.083 159 R CB 0.308 30.667 30.300 0.098 0.000 0.974 159 R HN 0.948 nan 8.270 nan 0.000 0.436 160 Y N 2.000 122.286 120.300 -0.022 0.000 3.260 160 Y HA 0.098 4.793 4.550 0.242 0.000 0.202 160 Y C -0.705 175.181 175.900 -0.025 0.000 0.962 160 Y CA -0.211 57.865 58.100 -0.040 0.000 1.582 160 Y CB 0.168 38.515 38.460 -0.189 0.000 1.478 160 Y HN 0.548 nan 8.280 nan 0.000 0.384 161 Y N 2.905 123.188 120.300 -0.029 0.000 2.319 161 Y HA 0.379 5.082 4.550 0.256 0.000 0.328 161 Y C -0.787 175.081 175.900 -0.052 0.000 1.133 161 Y CA -0.731 57.315 58.100 -0.091 0.000 1.265 161 Y CB 0.733 39.173 38.460 -0.034 0.000 1.218 161 Y HN 0.188 nan 8.280 nan 0.000 0.508 162 D N 7.975 127.934 120.400 -0.735 0.000 2.460 162 D HA 0.331 5.127 4.640 0.261 0.000 0.232 162 D C -2.235 173.562 176.300 -0.838 0.000 1.079 162 D CA -2.679 50.982 54.000 -0.566 0.000 0.864 162 D CB 1.730 42.313 40.800 -0.361 0.000 1.048 162 D HN 0.297 nan 8.370 nan 0.000 0.523 163 P HA -0.075 nan 4.420 nan 0.000 0.222 163 P C 1.106 178.290 177.300 -0.193 0.000 1.147 163 P CA 0.854 63.802 63.100 -0.253 0.000 0.790 163 P CB 0.428 32.143 31.700 0.025 0.000 0.780 164 K N -0.625 119.655 120.400 -0.200 0.000 2.026 164 K HA -0.082 4.394 4.320 0.261 0.000 0.208 164 K C 1.741 178.228 176.600 -0.188 0.000 1.048 164 K CA 2.114 58.308 56.287 -0.156 0.000 0.929 164 K CB -0.427 31.995 32.500 -0.130 0.000 0.713 164 K HN 0.272 nan 8.250 nan 0.000 0.439 165 T N -3.677 110.738 114.554 -0.232 0.000 3.044 165 T HA 0.100 4.607 4.350 0.261 0.000 0.260 165 T C 0.693 175.230 174.700 -0.271 0.000 1.019 165 T CA -0.099 61.865 62.100 -0.227 0.000 0.921 165 T CB -0.390 68.379 68.868 -0.165 0.000 1.053 165 T HN 0.261 nan 8.240 nan 0.000 0.533 166 C N 2.664 121.774 119.300 -0.317 0.000 4.365 166 C HA -0.066 4.551 4.460 0.261 0.000 0.299 166 C C 0.997 175.996 174.990 0.014 0.000 1.409 166 C CA 0.427 59.372 59.018 -0.123 0.000 2.007 166 C CB -3.155 24.433 27.740 -0.252 0.000 1.264 166 C HN 1.057 nan 8.230 nan 0.000 0.777 167 S N -1.733 113.851 115.700 -0.195 0.000 2.903 167 S HA 0.823 5.450 4.470 0.261 0.000 0.314 167 S C -0.802 173.664 174.600 -0.224 0.000 1.177 167 S CA -1.039 57.099 58.200 -0.103 0.000 0.859 167 S CB 1.059 64.214 63.200 -0.074 0.000 1.265 167 S HN 0.743 nan 8.310 nan 0.000 0.584 168 L N 2.219 123.309 121.223 -0.222 0.000 2.360 168 L HA 0.452 4.949 4.340 0.261 0.000 0.276 168 L C -0.359 176.385 176.870 -0.210 0.000 1.121 168 L CA 0.270 54.914 54.840 -0.325 0.000 0.845 168 L CB 0.385 42.216 42.059 -0.380 0.000 1.143 168 L HN 0.802 nan 8.230 nan 0.000 0.452 169 D N 3.924 124.196 120.400 -0.214 0.000 2.563 169 D HA -0.046 4.750 4.640 0.261 0.000 0.222 169 D C 0.987 177.276 176.300 -0.019 0.000 1.145 169 D CA -0.071 53.864 54.000 -0.107 0.000 1.001 169 D CB -0.178 40.557 40.800 -0.107 0.000 1.049 169 D HN 0.506 nan 8.370 nan 0.000 0.515 170 F N 1.809 121.666 119.950 -0.154 0.000 2.161 170 F HA -0.210 4.479 4.527 0.271 0.000 0.300 170 F C 1.994 177.755 175.800 -0.065 0.000 1.089 170 F CA 1.456 59.386 58.000 -0.116 0.000 1.282 170 F CB -0.395 38.536 39.000 -0.115 0.000 1.010 170 F HN 0.214 nan 8.300 nan 0.000 0.485 171 T N -0.715 113.760 114.554 -0.132 0.000 2.737 171 T HA -0.095 4.412 4.350 0.261 0.000 0.265 171 T C 2.241 176.850 174.700 -0.152 0.000 1.038 171 T CA 1.376 63.368 62.100 -0.179 0.000 1.144 171 T CB -1.240 67.578 68.868 -0.083 0.000 0.866 171 T HN 0.403 nan 8.240 nan 0.000 0.434 172 G N 1.254 110.004 108.800 -0.084 0.000 2.404 172 G HA2 0.006 4.122 3.960 0.261 0.000 0.215 172 G HA3 0.006 4.122 3.960 0.261 0.000 0.215 172 G C 1.881 176.777 174.900 -0.007 0.000 1.174 172 G CA 0.885 45.965 45.100 -0.032 0.000 0.780 172 G HN 0.577 nan 8.290 nan 0.000 0.537 173 A N 0.936 123.760 122.820 0.007 0.000 1.859 173 A HA -0.099 4.378 4.320 0.261 0.000 0.217 173 A C 2.455 180.006 177.584 -0.055 0.000 1.198 173 A CA 2.347 54.440 52.037 0.093 0.000 0.629 173 A CB -0.453 18.634 19.000 0.146 0.000 0.830 173 A HN 0.298 nan 8.150 nan 0.000 0.446 174 M N -0.883 118.570 119.600 -0.245 0.000 2.149 174 M HA -0.153 4.484 4.480 0.261 0.000 0.261 174 M C 2.081 178.274 176.300 -0.179 0.000 1.064 174 M CA 1.840 56.956 55.300 -0.306 0.000 1.102 174 M CB -1.194 31.063 32.600 -0.572 0.000 1.369 174 M HN 0.712 nan 8.290 nan 0.000 0.408 175 E N 0.357 120.477 120.200 -0.135 0.000 2.046 175 E HA -0.187 4.320 4.350 0.261 0.000 0.190 175 E C 1.398 177.970 176.600 -0.047 0.000 0.982 175 E CA 1.090 57.441 56.400 -0.081 0.000 0.800 175 E CB 0.236 29.899 29.700 -0.061 0.000 0.756 175 E HN 0.342 nan 8.360 nan 0.000 0.449 176 D N 0.628 121.019 120.400 -0.015 0.000 2.097 176 D HA -0.140 4.657 4.640 0.261 0.000 0.195 176 D C 2.040 178.309 176.300 -0.052 0.000 0.989 176 D CA 0.999 55.015 54.000 0.026 0.000 0.827 176 D CB -0.200 40.684 40.800 0.140 0.000 0.966 176 D HN 0.283 nan 8.370 nan 0.000 0.456 177 I N 0.648 121.154 120.570 -0.107 0.000 2.361 177 I HA -0.206 4.121 4.170 0.261 0.000 0.251 177 I C 2.084 178.106 176.117 -0.158 0.000 1.133 177 I CA 0.726 61.907 61.300 -0.199 0.000 1.413 177 I CB -0.083 37.781 38.000 -0.226 0.000 1.073 177 I HN -0.137 nan 8.210 nan 0.000 0.424 178 S N 0.259 115.892 115.700 -0.111 0.000 2.481 178 S HA -0.071 4.556 4.470 0.261 0.000 0.231 178 S C 1.581 176.139 174.600 -0.071 0.000 0.996 178 S CA 0.989 59.138 58.200 -0.085 0.000 0.942 178 S CB -0.087 63.069 63.200 -0.075 0.000 0.768 178 S HN 0.409 nan 8.310 nan 0.000 0.520 179 K N 0.431 120.787 120.400 -0.074 0.000 2.373 179 K HA 0.318 4.794 4.320 0.261 0.000 0.202 179 K C -0.282 176.277 176.600 -0.069 0.000 1.025 179 K CA -0.048 56.210 56.287 -0.048 0.000 1.115 179 K CB 0.480 32.970 32.500 -0.016 0.000 0.858 179 K HN 0.286 nan 8.250 nan 0.000 0.525 180 I N 3.447 123.925 120.570 -0.154 0.000 2.471 180 I HA 0.090 4.417 4.170 0.261 0.000 0.286 180 I C -2.217 173.835 176.117 -0.108 0.000 1.079 180 I CA -2.300 58.849 61.300 -0.252 0.000 1.398 180 I CB 0.577 38.267 38.000 -0.518 0.000 1.403 180 I HN -0.214 nan 8.210 nan 0.000 0.530 181 P HA -0.013 nan 4.420 nan 0.000 0.265 181 P C -0.325 176.992 177.300 0.028 0.000 1.187 181 P CA 0.014 63.130 63.100 0.028 0.000 0.766 181 P CB 0.385 32.136 31.700 0.086 0.000 0.820 182 E N 2.642 122.858 120.200 0.027 0.000 2.467 182 E HA -0.122 4.384 4.350 0.261 0.000 0.264 182 E C 0.374 177.019 176.600 0.075 0.000 1.020 182 E CA 0.522 56.940 56.400 0.030 0.000 0.945 182 E CB 0.062 29.775 29.700 0.021 0.000 0.942 182 E HN 0.369 nan 8.360 nan 0.000 0.449 183 K N -0.205 120.245 120.400 0.084 0.000 3.281 183 K HA -0.154 4.323 4.320 0.261 0.000 0.295 183 K C -0.404 176.412 176.600 0.359 0.000 1.233 183 K CA 0.281 56.669 56.287 0.169 0.000 0.866 183 K CB -1.521 31.016 32.500 0.062 0.000 1.265 183 K HN 0.316 nan 8.250 nan 0.000 0.482 184 S N 0.239 116.093 115.700 0.255 0.000 2.693 184 S HA 0.593 5.220 4.470 0.261 0.000 0.276 184 S C 0.501 175.224 174.600 0.205 0.000 1.192 184 S CA -0.726 57.648 58.200 0.290 0.000 0.994 184 S CB 1.152 64.507 63.200 0.258 0.000 1.012 184 S HN 0.222 nan 8.310 nan 0.000 0.550 185 I N 1.533 122.211 120.570 0.180 0.000 2.377 185 I HA 0.495 4.822 4.170 0.261 0.000 0.293 185 I C -0.524 175.666 176.117 0.122 0.000 0.987 185 I CA -0.235 61.094 61.300 0.047 0.000 1.185 185 I CB 1.133 39.090 38.000 -0.072 0.000 1.341 185 I HN 0.438 nan 8.210 nan 0.000 0.455 186 I N 6.893 127.502 120.570 0.064 0.000 2.466 186 I HA 0.413 4.740 4.170 0.261 0.000 0.289 186 I C -1.283 174.850 176.117 0.026 0.000 1.026 186 I CA -0.837 60.501 61.300 0.063 0.000 1.078 186 I CB 1.776 39.748 38.000 -0.046 0.000 1.249 186 I HN 0.513 nan 8.210 nan 0.000 0.429 187 L N 8.230 129.467 121.223 0.025 0.000 2.276 187 L HA 0.550 5.046 4.340 0.261 0.000 0.286 187 L C -1.402 175.476 176.870 0.015 0.000 1.061 187 L CA -0.241 54.551 54.840 -0.079 0.000 0.807 187 L CB 0.901 42.798 42.059 -0.269 0.000 1.177 187 L HN 0.564 nan 8.230 nan 0.000 0.429 188 L N 4.598 125.734 121.223 -0.145 0.000 2.362 188 L HA 0.468 4.965 4.340 0.261 0.000 0.271 188 L C -0.516 176.390 176.870 0.060 0.000 1.002 188 L CA -0.655 54.143 54.840 -0.070 0.000 0.818 188 L CB 1.762 43.521 42.059 -0.500 0.000 1.298 188 L HN 0.511 nan 8.230 nan 0.000 0.420 189 H N 1.964 121.149 119.070 0.191 0.000 2.668 189 H HA 0.183 4.886 4.556 0.245 0.000 0.303 189 H C 0.654 176.276 175.328 0.490 0.000 1.074 189 H CA -0.099 56.130 56.048 0.302 0.000 1.406 189 H CB 1.933 31.882 29.762 0.311 0.000 1.442 189 H HN 0.907 nan 8.280 nan 0.000 0.482 190 A N 3.957 127.112 122.820 0.558 0.000 1.917 190 A HA -0.140 4.336 4.320 0.261 0.000 0.219 190 A C 1.148 179.008 177.584 0.460 0.000 1.182 190 A CA 1.632 53.958 52.037 0.481 0.000 0.633 190 A CB -0.412 18.733 19.000 0.242 0.000 0.819 190 A HN 0.848 nan 8.150 nan 0.000 0.448 191 C N -6.806 112.778 119.300 0.473 0.000 3.292 191 C HA 0.687 5.303 4.460 0.261 0.000 0.338 191 C C 0.488 175.731 174.990 0.422 0.000 1.323 191 C CA -0.710 58.573 59.018 0.441 0.000 1.232 191 C CB 0.806 28.739 27.740 0.322 0.000 1.517 191 C HN 2.280 nan 8.230 nan 0.000 0.470 192 A N 1.099 124.114 122.820 0.325 0.000 2.519 192 A HA -0.112 4.364 4.320 0.261 0.000 0.297 192 A C 0.345 178.072 177.584 0.237 0.000 1.472 192 A CA 1.303 53.456 52.037 0.194 0.000 0.739 192 A CB -2.313 16.701 19.000 0.024 0.000 1.096 192 A HN 2.227 nan 8.150 nan 0.000 0.414 193 H N 0.664 119.856 119.070 0.204 0.000 3.173 193 H HA 0.083 4.787 4.556 0.246 0.000 0.311 193 H C 0.246 175.613 175.328 0.066 0.000 0.972 193 H CA 1.664 57.755 56.048 0.070 0.000 1.384 193 H CB 0.413 30.146 29.762 -0.048 0.000 1.349 193 H HN 0.691 nan 8.280 nan 0.000 0.582 194 N N 6.506 124.952 118.700 -0.423 0.000 2.417 194 N HA 0.171 5.068 4.740 0.261 0.000 0.274 194 N C -2.349 172.846 175.510 -0.526 0.000 0.987 194 N CA -2.251 50.648 53.050 -0.251 0.000 0.912 194 N CB 1.770 40.240 38.487 -0.028 0.000 1.177 194 N HN 0.409 nan 8.380 nan 0.000 0.490 195 P HA 0.149 nan 4.420 nan 0.000 0.272 195 P C 0.625 177.818 177.300 -0.177 0.000 1.408 195 P CA 0.146 63.084 63.100 -0.271 0.000 0.996 195 P CB 0.267 31.856 31.700 -0.185 0.000 1.481 196 T N -4.686 109.711 114.554 -0.262 0.000 3.035 196 T HA 0.218 4.724 4.350 0.261 0.000 0.259 196 T C 1.668 176.427 174.700 0.098 0.000 1.078 196 T CA 1.253 63.141 62.100 -0.353 0.000 1.132 196 T CB -1.005 67.450 68.868 -0.689 0.000 0.900 196 T HN 0.159 nan 8.240 nan 0.000 0.480 197 G N 0.615 109.533 108.800 0.197 0.000 2.179 197 G HA2 -0.218 3.899 3.960 0.261 0.000 0.260 197 G HA3 -0.218 3.899 3.960 0.261 0.000 0.260 197 G C 0.070 175.088 174.900 0.197 0.000 0.977 197 G CA 0.039 45.259 45.100 0.200 0.000 0.641 197 G HN 0.770 nan 8.290 nan 0.000 0.533 198 V N 1.746 121.783 119.914 0.204 0.000 2.385 198 V HA 0.520 4.797 4.120 0.261 0.000 0.269 198 V C -0.340 175.854 176.094 0.166 0.000 1.043 198 V CA -0.416 61.971 62.300 0.144 0.000 0.906 198 V CB 1.432 33.318 31.823 0.105 0.000 0.995 198 V HN 0.259 nan 8.190 nan 0.000 0.467 199 D N 5.618 126.094 120.400 0.126 0.000 2.457 199 D HA 0.525 5.322 4.640 0.261 0.000 0.240 199 D C -2.518 173.753 176.300 -0.049 0.000 1.041 199 D CA -1.509 52.585 54.000 0.157 0.000 0.861 199 D CB 2.036 42.995 40.800 0.265 0.000 1.394 199 D HN 0.266 nan 8.370 nan 0.000 0.473 200 P HA 0.231 nan 4.420 nan 0.000 0.269 200 P C -0.169 176.965 177.300 -0.276 0.000 1.215 200 P CA -0.192 62.602 63.100 -0.511 0.000 0.780 200 P CB 0.859 31.849 31.700 -1.182 0.000 0.898 201 R N 0.769 121.121 120.500 -0.247 0.000 2.553 201 R HA 0.216 4.713 4.340 0.261 0.000 0.263 201 R C 1.726 178.020 176.300 -0.010 0.000 1.066 201 R CA -0.437 55.605 56.100 -0.096 0.000 1.135 201 R CB 0.244 30.458 30.300 -0.142 0.000 1.148 201 R HN 0.488 nan 8.270 nan 0.000 0.558 202 Q N 0.832 120.614 119.800 -0.029 0.000 2.082 202 Q HA -0.283 4.213 4.340 0.261 0.000 0.211 202 Q C 1.426 177.443 176.000 0.030 0.000 1.002 202 Q CA 1.754 57.485 55.803 -0.119 0.000 0.868 202 Q CB 0.058 28.476 28.738 -0.533 0.000 0.931 202 Q HN 0.461 nan 8.270 nan 0.000 0.414 203 E N 0.356 120.523 120.200 -0.054 0.000 2.110 203 E HA -0.184 4.323 4.350 0.261 0.000 0.193 203 E C 1.934 178.518 176.600 -0.027 0.000 0.988 203 E CA 1.121 57.506 56.400 -0.024 0.000 0.804 203 E CB -0.106 29.557 29.700 -0.062 0.000 0.745 203 E HN 0.486 nan 8.360 nan 0.000 0.458 204 Q N -0.977 118.708 119.800 -0.192 0.000 2.079 204 Q HA -0.123 4.374 4.340 0.261 0.000 0.200 204 Q C 2.086 178.088 176.000 0.003 0.000 0.974 204 Q CA 1.091 56.614 55.803 -0.467 0.000 0.840 204 Q CB -0.259 27.925 28.738 -0.922 0.000 0.898 204 Q HN 0.367 nan 8.270 nan 0.000 0.430 205 W N 1.412 122.794 121.300 0.137 0.000 2.402 205 W HA -0.110 4.646 4.660 0.161 0.000 0.286 205 W C 2.114 178.850 176.519 0.361 0.000 1.221 205 W CA 0.560 58.128 57.345 0.371 0.000 1.257 205 W CB 0.209 29.991 29.460 0.537 0.000 1.120 205 W HN 0.048 nan 8.180 nan 0.000 0.551 206 K N -0.030 120.647 120.400 0.461 0.000 2.097 206 K HA -0.153 4.324 4.320 0.261 0.000 0.205 206 K C 1.733 178.509 176.600 0.294 0.000 1.050 206 K CA 1.060 57.540 56.287 0.323 0.000 0.938 206 K CB -0.166 32.461 32.500 0.212 0.000 0.718 206 K HN 0.066 nan 8.250 nan 0.000 0.442 207 E N 0.969 121.346 120.200 0.295 0.000 2.112 207 E HA -0.074 4.432 4.350 0.261 0.000 0.190 207 E C 2.125 178.882 176.600 0.261 0.000 0.979 207 E CA 0.626 57.194 56.400 0.280 0.000 0.814 207 E CB -0.050 29.904 29.700 0.425 0.000 0.762 207 E HN 0.275 nan 8.360 nan 0.000 0.460 208 L N 0.541 121.983 121.223 0.365 0.000 2.017 208 L HA -0.163 4.333 4.340 0.261 0.000 0.208 208 L C 2.518 179.506 176.870 0.196 0.000 1.073 208 L CA 1.193 56.243 54.840 0.350 0.000 0.745 208 L CB -0.490 41.890 42.059 0.535 0.000 0.894 208 L HN 0.069 nan 8.230 nan 0.000 0.432 209 A N -1.012 121.847 122.820 0.064 0.000 1.940 209 A HA -0.221 4.256 4.320 0.261 0.000 0.219 209 A C 2.486 179.906 177.584 -0.273 0.000 1.176 209 A CA 2.184 53.883 52.037 -0.564 0.000 0.631 209 A CB -0.594 18.049 19.000 -0.595 0.000 0.814 209 A HN 0.383 nan 8.150 nan 0.000 0.446 210 S N -0.748 114.914 115.700 -0.063 0.000 2.368 210 S HA -0.104 4.523 4.470 0.261 0.000 0.224 210 S C 1.893 176.471 174.600 -0.037 0.000 1.029 210 S CA 1.435 59.615 58.200 -0.034 0.000 0.988 210 S CB -0.317 62.899 63.200 0.027 0.000 0.838 210 S HN 0.365 nan 8.310 nan 0.000 0.462 211 V N 1.081 120.986 119.914 -0.015 0.000 2.453 211 V HA -0.070 4.206 4.120 0.261 0.000 0.247 211 V C 2.256 178.328 176.094 -0.035 0.000 1.048 211 V CA 1.105 63.390 62.300 -0.025 0.000 1.049 211 V CB -0.641 31.166 31.823 -0.026 0.000 0.672 211 V HN 0.308 nan 8.190 nan 0.000 0.457 212 V N 0.161 120.057 119.914 -0.030 0.000 2.343 212 V HA -0.308 3.969 4.120 0.261 0.000 0.247 212 V C 2.453 178.530 176.094 -0.028 0.000 1.051 212 V CA 2.443 64.739 62.300 -0.005 0.000 1.036 212 V CB -0.610 31.271 31.823 0.096 0.000 0.654 212 V HN 0.566 nan 8.190 nan 0.000 0.451 213 K N 0.205 120.561 120.400 -0.074 0.000 2.025 213 K HA -0.225 4.252 4.320 0.261 0.000 0.207 213 K C 2.350 178.925 176.600 -0.042 0.000 1.049 213 K CA 1.754 58.001 56.287 -0.066 0.000 0.933 213 K CB -0.196 32.246 32.500 -0.098 0.000 0.714 213 K HN 0.321 nan 8.250 nan 0.000 0.438 214 K N 0.355 120.731 120.400 -0.041 0.000 2.057 214 K HA -0.109 4.368 4.320 0.261 0.000 0.207 214 K C 1.686 178.270 176.600 -0.027 0.000 1.049 214 K CA 1.183 57.451 56.287 -0.031 0.000 0.931 214 K CB 0.134 32.617 32.500 -0.028 0.000 0.714 214 K HN 0.109 nan 8.250 nan 0.000 0.440 215 R N 0.557 121.039 120.500 -0.029 0.000 2.310 215 R HA -0.001 4.496 4.340 0.261 0.000 0.202 215 R C 0.236 176.526 176.300 -0.017 0.000 0.933 215 R CA 0.128 56.211 56.100 -0.028 0.000 1.054 215 R CB -0.583 29.690 30.300 -0.045 0.000 0.985 215 R HN 0.263 nan 8.270 nan 0.000 0.489 216 N N 1.274 119.966 118.700 -0.015 0.000 2.705 216 N HA -0.169 4.727 4.740 0.261 0.000 0.255 216 N C -1.046 174.476 175.510 0.019 0.000 1.008 216 N CA 0.419 53.465 53.050 -0.007 0.000 0.742 216 N CB -1.121 37.351 38.487 -0.025 0.000 0.906 216 N HN 0.245 nan 8.380 nan 0.000 0.541 217 L N 0.027 121.270 121.223 0.032 0.000 2.379 217 L HA 0.463 4.960 4.340 0.261 0.000 0.269 217 L C 0.729 177.651 176.870 0.085 0.000 1.084 217 L CA -1.232 53.642 54.840 0.058 0.000 0.802 217 L CB 0.879 42.947 42.059 0.016 0.000 1.175 217 L HN 0.178 nan 8.230 nan 0.000 0.448 218 L N 2.536 123.808 121.223 0.082 0.000 2.265 218 L HA 0.524 5.020 4.340 0.261 0.000 0.288 218 L C 0.092 176.997 176.870 0.059 0.000 1.058 218 L CA 0.068 54.934 54.840 0.042 0.000 0.809 218 L CB 0.911 42.882 42.059 -0.146 0.000 1.179 218 L HN 0.646 nan 8.230 nan 0.000 0.429 219 A N 5.081 127.980 122.820 0.132 0.000 2.276 219 A HA 0.378 4.855 4.320 0.261 0.000 0.300 219 A C -1.297 176.392 177.584 0.175 0.000 1.235 219 A CA -0.321 51.804 52.037 0.146 0.000 0.867 219 A CB 0.017 19.188 19.000 0.285 0.000 1.137 219 A HN 0.660 nan 8.150 nan 0.000 0.527 220 Y N 3.400 123.681 120.300 -0.032 0.000 2.402 220 Y HA 0.541 5.245 4.550 0.257 0.000 0.332 220 Y C -1.337 174.542 175.900 -0.036 0.000 0.960 220 Y CA -1.942 56.190 58.100 0.054 0.000 1.228 220 Y CB 0.323 38.830 38.460 0.078 0.000 1.120 220 Y HN 0.555 nan 8.280 nan 0.000 0.491 221 F N 4.286 124.455 119.950 0.366 0.000 2.420 221 F HA 0.208 4.877 4.527 0.236 0.000 0.352 221 F C 0.420 176.332 175.800 0.187 0.000 1.108 221 F CA -0.180 57.917 58.000 0.161 0.000 1.162 221 F CB 0.759 39.757 39.000 -0.003 0.000 1.118 221 F HN 0.388 nan 8.300 nan 0.000 0.510 222 D N 5.388 125.905 120.400 0.196 0.000 2.427 222 D HA 0.183 4.980 4.640 0.261 0.000 0.226 222 D C -0.853 175.507 176.300 0.100 0.000 1.076 222 D CA -0.338 53.711 54.000 0.082 0.000 0.849 222 D CB 0.856 41.602 40.800 -0.090 0.000 1.052 222 D HN 0.513 nan 8.370 nan 0.000 0.515 223 M N 3.953 123.599 119.600 0.076 0.000 2.480 223 M HA 0.465 5.102 4.480 0.261 0.000 0.320 223 M C -0.169 176.056 176.300 -0.124 0.000 1.141 223 M CA -0.491 54.825 55.300 0.026 0.000 1.102 223 M CB 0.895 33.502 32.600 0.011 0.000 1.249 223 M HN 0.370 nan 8.290 nan 0.000 0.446 224 A N 3.141 125.822 122.820 -0.232 0.000 2.308 224 A HA 0.191 4.667 4.320 0.261 0.000 0.217 224 A C -0.140 176.901 177.584 -0.905 0.000 1.216 224 A CA 0.321 51.975 52.037 -0.638 0.000 0.864 224 A CB 0.017 18.477 19.000 -0.899 0.000 0.902 224 A HN 0.830 nan 8.150 nan 0.000 0.499 225 Y N -0.360 119.927 120.300 -0.022 0.000 2.685 225 Y HA 0.288 4.981 4.550 0.238 0.000 0.257 225 Y C 0.416 176.378 175.900 0.103 0.000 1.053 225 Y CA -0.887 57.245 58.100 0.052 0.000 1.106 225 Y CB -0.113 38.449 38.460 0.170 0.000 1.193 225 Y HN 0.353 nan 8.280 nan 0.000 0.602 226 Q N 0.927 120.788 119.800 0.101 0.000 2.262 226 Q HA 0.350 4.846 4.340 0.261 0.000 0.272 226 Q C 1.253 177.328 176.000 0.125 0.000 1.076 226 Q CA 1.451 57.307 55.803 0.089 0.000 0.905 226 Q CB 0.325 29.067 28.738 0.006 0.000 1.182 226 Q HN 0.838 nan 8.270 nan 0.000 0.390 227 G N 3.929 112.786 108.800 0.095 0.000 2.299 227 G HA2 -0.365 3.751 3.960 0.261 0.000 0.237 227 G HA3 -0.365 3.751 3.960 0.261 0.000 0.237 227 G C 0.285 175.217 174.900 0.054 0.000 1.027 227 G CA 0.313 45.420 45.100 0.012 0.000 0.619 227 G HN 0.710 nan 8.290 nan 0.000 0.513 228 F N 2.276 122.235 119.950 0.014 0.000 2.456 228 F HA 0.510 5.181 4.527 0.241 0.000 0.298 228 F C 2.491 178.306 175.800 0.025 0.000 1.104 228 F CA 1.811 59.826 58.000 0.026 0.000 1.435 228 F CB -0.082 38.986 39.000 0.112 0.000 1.078 228 F HN 0.364 nan 8.300 nan 0.000 0.546 229 A N -0.211 122.699 122.820 0.150 0.000 1.832 229 A HA -0.120 4.356 4.320 0.261 0.000 0.214 229 A C 2.208 179.766 177.584 -0.044 0.000 1.204 229 A CA 1.825 53.898 52.037 0.059 0.000 0.606 229 A CB -1.211 17.880 19.000 0.152 0.000 0.849 229 A HN 0.396 nan 8.150 nan 0.000 0.445 230 S N -2.966 112.722 115.700 -0.019 0.000 2.523 230 S HA 0.431 5.057 4.470 0.261 0.000 0.217 230 S C 1.315 175.868 174.600 -0.078 0.000 0.996 230 S CA 1.117 59.291 58.200 -0.044 0.000 0.921 230 S CB 0.426 63.620 63.200 -0.010 0.000 0.829 230 S HN 2.045 nan 8.310 nan 0.000 0.495 231 G N 1.088 109.830 108.800 -0.097 0.000 2.176 231 G HA2 -0.205 3.911 3.960 0.261 0.000 0.253 231 G HA3 -0.205 3.911 3.960 0.261 0.000 0.253 231 G C -0.327 174.499 174.900 -0.123 0.000 0.979 231 G CA 0.220 45.242 45.100 -0.129 0.000 0.641 231 G HN 0.685 nan 8.290 nan 0.000 0.530 232 D N 0.342 120.691 120.400 -0.085 0.000 2.481 232 D HA 0.461 5.258 4.640 0.261 0.000 0.246 232 D C 1.920 178.186 176.300 -0.057 0.000 1.109 232 D CA -0.306 53.647 54.000 -0.078 0.000 0.845 232 D CB 0.770 41.538 40.800 -0.053 0.000 1.160 232 D HN 0.481 nan 8.370 nan 0.000 0.534 233 I N 1.978 122.496 120.570 -0.085 0.000 2.264 233 I HA -0.211 4.116 4.170 0.261 0.000 0.248 233 I C 1.170 177.277 176.117 -0.017 0.000 1.111 233 I CA 0.994 62.263 61.300 -0.051 0.000 1.382 233 I CB -0.179 37.784 38.000 -0.062 0.000 1.060 233 I HN 0.124 nan 8.210 nan 0.000 0.418 234 N N 1.295 119.987 118.700 -0.013 0.000 2.171 234 N HA -0.154 4.743 4.740 0.261 0.000 0.184 234 N C 2.026 177.577 175.510 0.068 0.000 1.021 234 N CA 1.393 54.451 53.050 0.014 0.000 0.854 234 N CB -0.504 37.991 38.487 0.013 0.000 0.994 234 N HN 0.507 nan 8.380 nan 0.000 0.426 235 R N 1.162 121.697 120.500 0.059 0.000 2.092 235 R HA -0.079 4.418 4.340 0.261 0.000 0.231 235 R C 0.747 177.115 176.300 0.113 0.000 1.119 235 R CA 1.266 57.417 56.100 0.085 0.000 0.970 235 R CB 0.031 30.343 30.300 0.020 0.000 0.864 235 R HN 0.028 nan 8.270 nan 0.000 0.440 236 D N 0.330 120.775 120.400 0.075 0.000 2.178 236 D HA -0.110 4.686 4.640 0.261 0.000 0.201 236 D C 1.188 177.527 176.300 0.064 0.000 0.980 236 D CA 1.478 55.532 54.000 0.091 0.000 0.842 236 D CB 0.019 40.870 40.800 0.085 0.000 0.948 236 D HN 0.374 nan 8.370 nan 0.000 0.472 237 A N -0.844 121.987 122.820 0.018 0.000 2.345 237 A HA 0.091 4.567 4.320 0.261 0.000 0.225 237 A C 1.667 179.181 177.584 -0.116 0.000 1.243 237 A CA -0.358 51.630 52.037 -0.082 0.000 0.875 237 A CB -0.815 18.117 19.000 -0.113 0.000 0.929 237 A HN 0.273 nan 8.150 nan 0.000 0.502 238 W N 0.996 122.198 121.300 -0.163 0.000 2.317 238 W HA -0.325 4.451 4.660 0.193 0.000 0.318 238 W C 2.246 178.627 176.519 -0.230 0.000 1.227 238 W CA 2.990 60.244 57.345 -0.151 0.000 1.269 238 W CB -0.157 29.249 29.460 -0.091 0.000 1.155 238 W HN 0.363 nan 8.180 nan 0.000 0.484 239 A N 0.002 122.673 122.820 -0.248 0.000 1.902 239 A HA -0.209 4.267 4.320 0.261 0.000 0.217 239 A C 1.945 179.047 177.584 -0.802 0.000 1.181 239 A CA 1.873 53.477 52.037 -0.723 0.000 0.623 239 A CB -1.305 16.669 19.000 -1.709 0.000 0.818 239 A HN 0.514 nan 8.150 nan 0.000 0.443 240 L N -0.066 120.578 121.223 -0.965 0.000 2.012 240 L HA -0.164 4.333 4.340 0.261 0.000 0.210 240 L C 2.391 178.865 176.870 -0.659 0.000 1.073 240 L CA 2.215 56.311 54.840 -1.240 0.000 0.748 240 L CB -0.559 40.904 42.059 -0.993 0.000 0.891 240 L HN 0.347 nan 8.230 nan 0.000 0.431 241 R N -1.595 118.598 120.500 -0.511 0.000 2.120 241 R HA -0.202 4.295 4.340 0.261 0.000 0.234 241 R C 2.316 178.389 176.300 -0.379 0.000 1.123 241 R CA 1.392 57.260 56.100 -0.388 0.000 0.975 241 R CB -0.714 29.381 30.300 -0.341 0.000 0.866 241 R HN 0.573 nan 8.270 nan 0.000 0.446 242 H N 0.018 118.716 119.070 -0.620 0.000 2.357 242 H HA -0.089 4.624 4.556 0.262 0.000 0.301 242 H C 1.519 176.742 175.328 -0.175 0.000 1.082 242 H CA 1.588 57.301 56.048 -0.558 0.000 1.342 242 H CB -0.066 29.107 29.762 -0.981 0.000 1.389 242 H HN 0.022 nan 8.280 nan 0.000 0.511 243 F N 0.301 120.041 119.950 -0.350 0.000 2.095 243 F HA -0.131 4.559 4.527 0.272 0.000 0.298 243 F C 2.474 178.146 175.800 -0.213 0.000 1.104 243 F CA 1.303 59.189 58.000 -0.191 0.000 1.232 243 F CB -0.744 38.274 39.000 0.029 0.000 0.987 243 F HN 0.191 nan 8.300 nan 0.000 0.475 244 I N -0.206 120.340 120.570 -0.039 0.000 2.286 244 I HA -0.287 4.040 4.170 0.261 0.000 0.248 244 I C 2.480 178.524 176.117 -0.121 0.000 1.115 244 I CA 1.647 62.901 61.300 -0.077 0.000 1.392 244 I CB -0.504 37.433 38.000 -0.105 0.000 1.065 244 I HN 0.194 nan 8.210 nan 0.000 0.418 245 E N 0.640 120.725 120.200 -0.191 0.000 2.106 245 E HA -0.242 4.264 4.350 0.261 0.000 0.192 245 E C 1.876 178.353 176.600 -0.205 0.000 0.984 245 E CA 0.944 57.229 56.400 -0.193 0.000 0.806 245 E CB 0.113 29.677 29.700 -0.227 0.000 0.750 245 E HN 0.419 nan 8.360 nan 0.000 0.458 246 Q N -0.603 119.018 119.800 -0.299 0.000 2.482 246 Q HA 0.024 4.521 4.340 0.261 0.000 0.209 246 Q C 1.031 176.935 176.000 -0.159 0.000 0.961 246 Q CA 0.952 56.594 55.803 -0.269 0.000 0.945 246 Q CB 0.835 29.332 28.738 -0.401 0.000 1.012 246 Q HN 0.518 nan 8.270 nan 0.000 0.515 247 G N 1.015 109.745 108.800 -0.116 0.000 2.131 247 G HA2 -0.240 3.876 3.960 0.261 0.000 0.223 247 G HA3 -0.240 3.876 3.960 0.261 0.000 0.223 247 G C 0.055 174.932 174.900 -0.038 0.000 0.990 247 G CA -0.180 44.880 45.100 -0.066 0.000 0.671 247 G HN 0.328 nan 8.290 nan 0.000 0.521 248 I N 1.539 122.095 120.570 -0.023 0.000 2.304 248 I HA 0.270 4.597 4.170 0.261 0.000 0.291 248 I C -0.627 175.535 176.117 0.076 0.000 1.018 248 I CA -0.707 60.621 61.300 0.048 0.000 1.260 248 I CB 1.064 39.129 38.000 0.108 0.000 1.390 248 I HN -0.108 nan 8.210 nan 0.000 0.475 249 D N 7.097 127.536 120.400 0.066 0.000 2.393 249 D HA 0.200 4.997 4.640 0.261 0.000 0.232 249 D C 0.220 176.573 176.300 0.088 0.000 1.192 249 D CA -0.003 54.032 54.000 0.059 0.000 0.882 249 D CB 1.130 41.959 40.800 0.048 0.000 1.038 249 D HN 0.288 nan 8.370 nan 0.000 0.499 250 V N 0.657 120.628 119.914 0.096 0.000 3.403 250 V HA 0.658 4.935 4.120 0.261 0.000 0.305 250 V C 0.332 176.439 176.094 0.022 0.000 1.060 250 V CA -0.702 61.674 62.300 0.128 0.000 1.053 250 V CB 1.540 33.491 31.823 0.214 0.000 1.198 250 V HN 0.221 nan 8.190 nan 0.000 0.447 251 V N 0.508 120.415 119.914 -0.012 0.000 2.769 251 V HA 0.919 5.196 4.120 0.261 0.000 0.312 251 V C -0.752 175.289 176.094 -0.088 0.000 1.061 251 V CA -0.668 61.508 62.300 -0.207 0.000 0.931 251 V CB 1.303 32.969 31.823 -0.262 0.000 1.010 251 V HN 1.411 nan 8.190 nan 0.000 0.433 252 L N 2.787 123.914 121.223 -0.160 0.000 2.506 252 L HA 0.857 5.354 4.340 0.261 0.000 0.257 252 L C -0.643 176.361 176.870 0.224 0.000 0.964 252 L CA 0.028 54.949 54.840 0.135 0.000 0.836 252 L CB 2.217 44.265 42.059 -0.019 0.000 1.384 252 L HN 1.054 nan 8.230 nan 0.000 0.410 253 S N 2.732 118.666 115.700 0.390 0.000 2.473 253 S HA 0.705 5.332 4.470 0.261 0.000 0.307 253 S C -1.097 173.584 174.600 0.135 0.000 1.094 253 S CA -0.420 57.989 58.200 0.349 0.000 1.070 253 S CB 1.123 64.567 63.200 0.407 0.000 1.019 253 S HN 0.754 nan 8.310 nan 0.000 0.480 254 Q N 1.947 121.788 119.800 0.068 0.000 2.365 254 Q HA 0.587 5.083 4.340 0.261 0.000 0.269 254 Q C -1.209 174.729 176.000 -0.104 0.000 1.061 254 Q CA -0.630 55.124 55.803 -0.081 0.000 0.816 254 Q CB 2.215 30.877 28.738 -0.127 0.000 1.325 254 Q HN 0.618 nan 8.270 nan 0.000 0.446 255 S N 1.166 116.708 115.700 -0.264 0.000 2.536 255 S HA 0.488 5.114 4.470 0.261 0.000 0.298 255 S C -1.075 173.282 174.600 -0.406 0.000 1.083 255 S CA -0.305 57.754 58.200 -0.234 0.000 0.995 255 S CB 0.625 63.651 63.200 -0.289 0.000 1.058 255 S HN 0.651 nan 8.310 nan 0.000 0.488 256 Y N 2.381 122.604 120.300 -0.128 0.000 2.584 256 Y HA 0.382 5.097 4.550 0.275 0.000 0.254 256 Y C 1.886 177.628 175.900 -0.265 0.000 1.177 256 Y CA 0.161 58.175 58.100 -0.143 0.000 1.216 256 Y CB -0.025 38.383 38.460 -0.086 0.000 1.172 256 Y HN 0.804 nan 8.280 nan 0.000 0.529 257 A N 0.538 123.205 122.820 -0.254 0.000 1.865 257 A HA -0.226 4.251 4.320 0.261 0.000 0.217 257 A C 2.011 179.017 177.584 -0.963 0.000 1.191 257 A CA 2.110 53.832 52.037 -0.524 0.000 0.623 257 A CB -0.168 18.608 19.000 -0.373 0.000 0.826 257 A HN 0.288 nan 8.150 nan 0.000 0.444 258 K N 0.047 120.036 120.400 -0.684 0.000 2.078 258 K HA -0.056 4.421 4.320 0.261 0.000 0.203 258 K C 1.848 178.226 176.600 -0.370 0.000 1.043 258 K CA 1.182 57.058 56.287 -0.685 0.000 0.960 258 K CB -0.282 31.709 32.500 -0.850 0.000 0.761 258 K HN 0.665 nan 8.250 nan 0.000 0.448 259 N N 0.419 119.034 118.700 -0.142 0.000 2.289 259 N HA -0.172 4.724 4.740 0.261 0.000 0.184 259 N C 1.173 176.924 175.510 0.402 0.000 1.016 259 N CA 1.594 54.785 53.050 0.235 0.000 0.872 259 N CB -0.090 38.583 38.487 0.309 0.000 0.973 259 N HN 0.221 nan 8.380 nan 0.000 0.433 260 M N -1.844 117.853 119.600 0.162 0.000 2.300 260 M HA 0.299 4.936 4.480 0.261 0.000 0.313 260 M C 0.650 176.939 176.300 -0.019 0.000 0.988 260 M CA 0.276 55.641 55.300 0.108 0.000 1.012 260 M CB 0.970 33.539 32.600 -0.052 0.000 1.586 260 M HN 0.236 nan 8.290 nan 0.000 0.562 261 G N 1.812 110.537 108.800 -0.126 0.000 2.249 261 G HA2 -0.255 3.862 3.960 0.261 0.000 0.273 261 G HA3 -0.255 3.862 3.960 0.261 0.000 0.273 261 G C 0.475 175.298 174.900 -0.129 0.000 1.036 261 G CA 0.084 45.097 45.100 -0.146 0.000 0.824 261 G HN 0.499 nan 8.290 nan 0.000 0.504 262 L N -1.022 120.059 121.223 -0.237 0.000 2.599 262 L HA 0.095 4.592 4.340 0.261 0.000 0.230 262 L C 2.461 179.290 176.870 -0.068 0.000 1.141 262 L CA 0.030 54.799 54.840 -0.119 0.000 0.877 262 L CB -0.495 41.495 42.059 -0.115 0.000 1.009 262 L HN 0.427 nan 8.230 nan 0.000 0.447 263 Y N 0.643 120.940 120.300 -0.005 0.000 2.031 263 Y HA -0.451 4.255 4.550 0.261 0.000 0.169 263 Y C 2.417 178.310 175.900 -0.011 0.000 1.168 263 Y CA 1.901 59.999 58.100 -0.004 0.000 0.813 263 Y CB -1.676 36.792 38.460 0.013 0.000 0.648 263 Y HN 0.250 nan 8.280 nan 0.000 0.607 264 G N -1.147 107.752 108.800 0.166 0.000 2.650 264 G HA2 -0.089 4.028 3.960 0.261 0.000 0.214 264 G HA3 -0.089 4.028 3.960 0.261 0.000 0.214 264 G C 1.285 176.194 174.900 0.016 0.000 1.136 264 G CA 0.733 45.878 45.100 0.075 0.000 0.789 264 G HN 0.414 nan 8.290 nan 0.000 0.536 265 E N 0.554 120.751 120.200 -0.005 0.000 2.358 265 E HA -0.021 4.486 4.350 0.261 0.000 0.195 265 E C 0.472 177.025 176.600 -0.080 0.000 1.010 265 E CA 0.041 56.409 56.400 -0.053 0.000 0.856 265 E CB 0.054 29.707 29.700 -0.079 0.000 0.795 265 E HN 0.160 nan 8.360 nan 0.000 0.504 266 R N -0.416 120.049 120.500 -0.058 0.000 3.079 266 R HA -0.158 4.338 4.340 0.261 0.000 0.254 266 R C -0.468 175.778 176.300 -0.091 0.000 0.900 266 R CA 0.793 56.856 56.100 -0.062 0.000 0.641 266 R CB -3.014 27.242 30.300 -0.073 0.000 1.307 266 R HN 0.149 nan 8.270 nan 0.000 0.477 267 A N 0.442 123.218 122.820 -0.073 0.000 2.271 267 A HA 0.825 5.302 4.320 0.261 0.000 0.317 267 A C 0.726 178.434 177.584 0.207 0.000 1.245 267 A CA 0.394 52.379 52.037 -0.087 0.000 0.857 267 A CB 1.674 20.531 19.000 -0.239 0.000 1.175 267 A HN 0.761 nan 8.150 nan 0.000 0.512 268 G N -0.234 108.741 108.800 0.293 0.000 2.600 268 G HA2 0.850 4.966 3.960 0.261 0.000 0.293 268 G HA3 0.850 4.966 3.960 0.261 0.000 0.293 268 G C -1.067 174.107 174.900 0.457 0.000 1.408 268 G CA 0.116 45.454 45.100 0.398 0.000 0.782 268 G HN 1.887 nan 8.290 nan 0.000 0.482 269 A N -0.971 122.055 122.820 0.342 0.000 2.604 269 A HA 0.752 5.228 4.320 0.261 0.000 0.295 269 A C -2.090 175.655 177.584 0.269 0.000 1.067 269 A CA -0.566 51.649 52.037 0.296 0.000 0.683 269 A CB 1.712 20.829 19.000 0.196 0.000 1.281 269 A HN 1.785 nan 8.150 nan 0.000 0.407 270 F N 1.283 121.297 119.950 0.107 0.000 2.482 270 F HA 0.779 5.462 4.527 0.259 0.000 0.331 270 F C -0.235 175.582 175.800 0.029 0.000 1.115 270 F CA -0.059 57.985 58.000 0.074 0.000 0.955 270 F CB 2.176 41.217 39.000 0.069 0.000 1.136 270 F HN 0.505 nan 8.300 nan 0.000 0.452 271 T N 5.341 119.357 114.554 -0.897 0.000 2.876 271 T HA 0.634 5.141 4.350 0.261 0.000 0.289 271 T C -1.328 172.859 174.700 -0.854 0.000 1.014 271 T CA -0.604 61.109 62.100 -0.644 0.000 0.986 271 T CB 1.865 70.571 68.868 -0.269 0.000 1.021 271 T HN 0.380 nan 8.240 nan 0.000 0.458 272 V N 4.018 123.623 119.914 -0.515 0.000 2.487 272 V HA 0.468 4.744 4.120 0.261 0.000 0.298 272 V C -0.417 175.603 176.094 -0.123 0.000 1.028 272 V CA -0.975 61.127 62.300 -0.330 0.000 0.860 272 V CB 1.626 33.290 31.823 -0.266 0.000 0.991 272 V HN 0.732 nan 8.190 nan 0.000 0.427 273 I N 3.734 124.266 120.570 -0.063 0.000 2.342 273 I HA 0.370 4.697 4.170 0.261 0.000 0.291 273 I C 0.262 176.387 176.117 0.014 0.000 1.010 273 I CA 0.230 61.531 61.300 0.001 0.000 1.308 273 I CB 1.051 39.053 38.000 0.004 0.000 1.400 273 I HN 0.621 nan 8.210 nan 0.000 0.488 274 C N 5.568 124.875 119.300 0.012 0.000 2.531 274 C HA 0.408 5.024 4.460 0.261 0.000 0.369 274 C C 2.172 177.167 174.990 0.009 0.000 1.258 274 C CA -0.691 58.333 59.018 0.011 0.000 1.876 274 C CB 2.157 29.887 27.740 -0.017 0.000 2.256 274 C HN 0.837 nan 8.230 nan 0.000 0.510 275 R N 0.504 121.010 120.500 0.011 0.000 2.081 275 R HA -0.062 4.435 4.340 0.261 0.000 0.235 275 R C -0.138 176.158 176.300 -0.008 0.000 1.131 275 R CA 2.189 58.293 56.100 0.005 0.000 0.960 275 R CB -0.008 30.299 30.300 0.010 0.000 0.856 275 R HN 0.987 nan 8.270 nan 0.000 0.436 276 D N -4.457 115.932 120.400 -0.019 0.000 2.692 276 D HA 0.234 5.030 4.640 0.261 0.000 0.303 276 D C -0.087 176.177 176.300 -0.060 0.000 1.278 276 D CA -0.144 53.835 54.000 -0.034 0.000 0.852 276 D CB 0.531 41.313 40.800 -0.030 0.000 1.375 276 D HN -0.099 nan 8.370 nan 0.000 0.453 277 A N -0.440 122.334 122.820 -0.077 0.000 2.019 277 A HA -0.191 4.286 4.320 0.261 0.000 0.219 277 A C 1.807 179.333 177.584 -0.097 0.000 1.164 277 A CA 1.810 53.780 52.037 -0.113 0.000 0.644 277 A CB -0.863 18.069 19.000 -0.112 0.000 0.805 277 A HN 0.630 nan 8.150 nan 0.000 0.449 278 E N 0.391 120.551 120.200 -0.068 0.000 2.017 278 E HA -0.251 4.256 4.350 0.261 0.000 0.193 278 E C 1.964 178.533 176.600 -0.052 0.000 0.997 278 E CA 1.677 58.044 56.400 -0.054 0.000 0.804 278 E CB -0.390 29.288 29.700 -0.037 0.000 0.757 278 E HN 0.746 nan 8.360 nan 0.000 0.448 279 E N -0.056 120.118 120.200 -0.042 0.000 2.118 279 E HA -0.188 4.319 4.350 0.261 0.000 0.195 279 E C 1.938 178.508 176.600 -0.049 0.000 0.992 279 E CA 1.159 57.541 56.400 -0.031 0.000 0.804 279 E CB -0.162 29.531 29.700 -0.011 0.000 0.741 279 E HN 0.319 nan 8.360 nan 0.000 0.458 280 A N 1.320 124.093 122.820 -0.079 0.000 1.933 280 A HA -0.188 4.288 4.320 0.261 0.000 0.218 280 A C 2.028 179.541 177.584 -0.120 0.000 1.175 280 A CA 1.420 53.386 52.037 -0.118 0.000 0.628 280 A CB -0.308 18.581 19.000 -0.184 0.000 0.814 280 A HN 0.092 nan 8.150 nan 0.000 0.444 281 K N -0.286 120.051 120.400 -0.104 0.000 2.097 281 K HA -0.078 4.399 4.320 0.261 0.000 0.205 281 K C 2.155 178.714 176.600 -0.069 0.000 1.050 281 K CA 1.126 57.360 56.287 -0.089 0.000 0.938 281 K CB -0.260 32.196 32.500 -0.075 0.000 0.718 281 K HN 0.495 nan 8.250 nan 0.000 0.442 282 R N 0.490 120.953 120.500 -0.061 0.000 2.057 282 R HA -0.036 4.460 4.340 0.261 0.000 0.229 282 R C 2.443 178.700 176.300 -0.071 0.000 1.136 282 R CA 0.929 56.997 56.100 -0.054 0.000 0.952 282 R CB -0.580 29.694 30.300 -0.044 0.000 0.848 282 R HN -0.072 nan 8.270 nan 0.000 0.430 283 V N 1.631 121.503 119.914 -0.070 0.000 2.332 283 V HA -0.273 4.003 4.120 0.261 0.000 0.248 283 V C 2.391 178.418 176.094 -0.112 0.000 1.055 283 V CA 2.019 64.274 62.300 -0.075 0.000 1.038 283 V CB -0.516 31.272 31.823 -0.059 0.000 0.651 283 V HN 0.427 nan 8.190 nan 0.000 0.450 284 E N 0.476 120.612 120.200 -0.106 0.000 2.118 284 E HA -0.250 4.256 4.350 0.261 0.000 0.195 284 E C 2.347 178.917 176.600 -0.050 0.000 0.992 284 E CA 1.659 58.006 56.400 -0.089 0.000 0.804 284 E CB -0.144 29.503 29.700 -0.088 0.000 0.741 284 E HN 0.738 nan 8.360 nan 0.000 0.458 285 S N -0.018 115.657 115.700 -0.042 0.000 2.383 285 S HA -0.166 4.460 4.470 0.261 0.000 0.227 285 S C 1.950 176.558 174.600 0.013 0.000 1.026 285 S CA 0.825 59.015 58.200 -0.017 0.000 0.981 285 S CB -0.133 63.056 63.200 -0.018 0.000 0.818 285 S HN 0.228 nan 8.310 nan 0.000 0.472 286 Q N 1.062 120.869 119.800 0.011 0.000 2.123 286 Q HA 0.178 4.674 4.340 0.261 0.000 0.199 286 Q C 2.351 178.464 176.000 0.188 0.000 0.966 286 Q CA 0.944 56.803 55.803 0.094 0.000 0.845 286 Q CB -0.601 28.070 28.738 -0.113 0.000 0.907 286 Q HN 0.575 nan 8.270 nan 0.000 0.439 287 L N 0.606 121.883 121.223 0.089 0.000 2.056 287 L HA -0.183 4.314 4.340 0.261 0.000 0.207 287 L C 2.381 179.283 176.870 0.054 0.000 1.078 287 L CA 1.183 56.064 54.840 0.068 0.000 0.749 287 L CB -0.289 41.743 42.059 -0.045 0.000 0.901 287 L HN 0.167 nan 8.230 nan 0.000 0.433 288 K N 0.178 120.593 120.400 0.026 0.000 2.057 288 K HA -0.156 4.320 4.320 0.261 0.000 0.207 288 K C 2.025 178.625 176.600 -0.000 0.000 1.049 288 K CA 1.319 57.606 56.287 0.001 0.000 0.931 288 K CB -0.234 32.262 32.500 -0.006 0.000 0.714 288 K HN 0.298 nan 8.250 nan 0.000 0.440 289 I N 1.166 121.761 120.570 0.041 0.000 2.361 289 I HA -0.249 4.077 4.170 0.261 0.000 0.251 289 I C 2.320 178.461 176.117 0.041 0.000 1.133 289 I CA 0.848 62.176 61.300 0.047 0.000 1.413 289 I CB -0.109 37.946 38.000 0.090 0.000 1.073 289 I HN 0.183 nan 8.210 nan 0.000 0.424 290 L N 0.346 121.613 121.223 0.073 0.000 2.095 290 L HA -0.133 4.363 4.340 0.261 0.000 0.204 290 L C 2.458 179.300 176.870 -0.046 0.000 1.080 290 L CA 1.612 56.488 54.840 0.060 0.000 0.759 290 L CB -0.085 42.069 42.059 0.158 0.000 0.914 290 L HN 0.201 nan 8.230 nan 0.000 0.439 291 I N -0.855 119.655 120.570 -0.100 0.000 2.286 291 I HA -0.279 4.048 4.170 0.261 0.000 0.245 291 I C 2.701 178.580 176.117 -0.397 0.000 1.104 291 I CA 0.672 61.792 61.300 -0.300 0.000 1.397 291 I CB -0.350 37.502 38.000 -0.248 0.000 1.072 291 I HN 0.256 nan 8.210 nan 0.000 0.417 292 R N 1.276 121.638 120.500 -0.230 0.000 2.112 292 R HA -0.195 4.302 4.340 0.261 0.000 0.242 292 R C -0.762 175.428 176.300 -0.183 0.000 1.137 292 R CA 2.193 58.176 56.100 -0.195 0.000 0.944 292 R CB -1.289 28.940 30.300 -0.118 0.000 0.857 292 R HN 0.264 nan 8.270 nan 0.000 0.435 293 P HA 0.008 nan 4.420 nan 0.000 0.245 293 P C 0.625 177.866 177.300 -0.098 0.000 1.212 293 P CA 0.984 64.028 63.100 -0.093 0.000 0.774 293 P CB 0.103 31.768 31.700 -0.058 0.000 0.999 294 M N -1.576 117.916 119.600 -0.180 0.000 2.553 294 M HA 0.073 4.710 4.480 0.261 0.000 0.255 294 M C 0.887 177.165 176.300 -0.036 0.000 1.181 294 M CA 1.428 56.650 55.300 -0.130 0.000 1.210 294 M CB 0.240 32.723 32.600 -0.196 0.000 1.280 294 M HN -0.004 nan 8.290 nan 0.000 0.495 295 Y N -4.186 116.104 120.300 -0.017 0.000 2.926 295 Y HA 0.504 5.211 4.550 0.261 0.000 0.279 295 Y C 0.926 176.802 175.900 -0.040 0.000 1.035 295 Y CA 0.068 58.155 58.100 -0.021 0.000 1.268 295 Y CB -0.199 38.254 38.460 -0.012 0.000 1.392 295 Y HN 0.230 nan 8.280 nan 0.000 0.585 296 S N 1.307 116.870 115.700 -0.228 0.000 1.577 296 S HA -0.330 4.297 4.470 0.261 0.000 0.240 296 S C -0.030 174.496 174.600 -0.124 0.000 0.755 296 S CA 2.217 60.316 58.200 -0.168 0.000 1.398 296 S CB -1.823 61.295 63.200 -0.137 0.000 1.552 296 S HN 1.134 nan 8.310 nan 0.000 0.510 297 N N 1.090 119.831 118.700 0.067 0.000 2.598 297 N HA 0.694 5.590 4.740 0.261 0.000 0.263 297 N C -3.316 172.372 175.510 0.296 0.000 1.254 297 N CA -1.162 51.968 53.050 0.132 0.000 0.863 297 N CB 1.545 40.031 38.487 -0.002 0.000 1.586 297 N HN 0.302 nan 8.380 nan 0.000 0.491 298 P HA 0.367 nan 4.420 nan 0.000 0.279 298 P C -2.635 174.664 177.300 -0.002 0.000 1.252 298 P CA -1.221 61.929 63.100 0.082 0.000 0.811 298 P CB 0.134 31.885 31.700 0.084 0.000 1.035 299 P HA 0.055 nan 4.420 nan 0.000 0.267 299 P C 1.073 178.306 177.300 -0.111 0.000 1.209 299 P CA 0.105 63.156 63.100 -0.082 0.000 0.763 299 P CB 0.465 32.099 31.700 -0.110 0.000 0.816 300 M N 2.379 121.929 119.600 -0.084 0.000 2.334 300 M HA -0.112 4.524 4.480 0.261 0.000 0.266 300 M C 1.401 177.614 176.300 -0.144 0.000 1.082 300 M CA 1.443 56.678 55.300 -0.108 0.000 1.141 300 M CB -0.806 31.760 32.600 -0.057 0.000 1.380 300 M HN 0.059 nan 8.290 nan 0.000 0.440 301 N N 1.282 119.908 118.700 -0.124 0.000 2.018 301 N HA -0.102 4.794 4.740 0.261 0.000 0.196 301 N C 1.942 177.348 175.510 -0.174 0.000 1.043 301 N CA 2.633 55.608 53.050 -0.125 0.000 0.856 301 N CB -0.728 37.704 38.487 -0.091 0.000 1.042 301 N HN 0.526 nan 8.380 nan 0.000 0.423 302 G N -0.379 108.298 108.800 -0.205 0.000 2.440 302 G HA2 -0.202 3.914 3.960 0.261 0.000 0.218 302 G HA3 -0.202 3.914 3.960 0.261 0.000 0.218 302 G C 1.568 176.219 174.900 -0.416 0.000 1.154 302 G CA 1.214 46.157 45.100 -0.261 0.000 0.767 302 G HN 0.520 nan 8.290 nan 0.000 0.552 303 A N 0.720 123.206 122.820 -0.556 0.000 1.902 303 A HA -0.005 4.471 4.320 0.261 0.000 0.217 303 A C 2.446 179.766 177.584 -0.440 0.000 1.181 303 A CA 1.671 53.174 52.037 -0.891 0.000 0.623 303 A CB -0.394 18.087 19.000 -0.866 0.000 0.818 303 A HN 0.365 nan 8.150 nan 0.000 0.443 304 R N -0.619 119.720 120.500 -0.269 0.000 2.073 304 R HA -0.074 4.422 4.340 0.261 0.000 0.234 304 R C 2.025 178.240 176.300 -0.142 0.000 1.134 304 R CA 1.715 57.723 56.100 -0.153 0.000 0.952 304 R CB -0.509 29.723 30.300 -0.113 0.000 0.850 304 R HN 0.576 nan 8.270 nan 0.000 0.433 305 I N 0.448 120.916 120.570 -0.171 0.000 2.179 305 I HA -0.268 4.059 4.170 0.261 0.000 0.242 305 I C 2.631 178.633 176.117 -0.193 0.000 1.088 305 I CA 1.315 62.520 61.300 -0.159 0.000 1.357 305 I CB -0.403 37.504 38.000 -0.156 0.000 1.051 305 I HN 0.208 nan 8.210 nan 0.000 0.409 306 A N -0.260 122.408 122.820 -0.252 0.000 1.877 306 A HA -0.261 4.215 4.320 0.261 0.000 0.216 306 A C 2.495 179.976 177.584 -0.172 0.000 1.186 306 A CA 2.301 54.158 52.037 -0.300 0.000 0.620 306 A CB -0.958 17.779 19.000 -0.438 0.000 0.822 306 A HN 0.405 nan 8.150 nan 0.000 0.443 307 S N -0.965 114.719 115.700 -0.027 0.000 2.370 307 S HA -0.148 4.479 4.470 0.261 0.000 0.226 307 S C 1.912 176.483 174.600 -0.048 0.000 1.033 307 S CA 1.598 59.807 58.200 0.015 0.000 1.011 307 S CB -0.427 62.817 63.200 0.073 0.000 0.852 307 S HN 0.348 nan 8.310 nan 0.000 0.457 308 L N 1.514 122.697 121.223 -0.067 0.000 2.046 308 L HA 0.091 4.588 4.340 0.261 0.000 0.208 308 L C 2.153 178.983 176.870 -0.066 0.000 1.077 308 L CA 1.584 56.390 54.840 -0.058 0.000 0.747 308 L CB -0.738 41.285 42.059 -0.060 0.000 0.896 308 L HN 0.410 nan 8.230 nan 0.000 0.432 309 I N -1.678 118.823 120.570 -0.115 0.000 2.142 309 I HA -0.312 4.015 4.170 0.261 0.000 0.240 309 I C 2.164 178.225 176.117 -0.094 0.000 1.078 309 I CA 0.838 62.062 61.300 -0.126 0.000 1.343 309 I CB -0.312 37.532 38.000 -0.259 0.000 1.046 309 I HN 0.201 nan 8.210 nan 0.000 0.405 310 L N 0.561 121.694 121.223 -0.150 0.000 2.093 310 L HA -0.161 4.336 4.340 0.261 0.000 0.208 310 L C 1.946 178.799 176.870 -0.028 0.000 1.085 310 L CA 1.758 56.542 54.840 -0.093 0.000 0.755 310 L CB -1.196 40.773 42.059 -0.150 0.000 0.904 310 L HN 0.298 nan 8.230 nan 0.000 0.435 311 N N -1.509 117.172 118.700 -0.032 0.000 2.353 311 N HA 0.021 4.917 4.740 0.261 0.000 0.185 311 N C -0.038 175.473 175.510 0.002 0.000 1.098 311 N CA 0.271 53.315 53.050 -0.009 0.000 0.872 311 N CB 0.322 38.805 38.487 -0.008 0.000 0.970 311 N HN 0.223 nan 8.380 nan 0.000 0.467 312 T N 2.080 116.636 114.554 0.004 0.000 2.821 312 T HA 0.239 4.746 4.350 0.261 0.000 0.307 312 T C -1.823 172.895 174.700 0.029 0.000 1.034 312 T CA -1.478 60.629 62.100 0.013 0.000 0.953 312 T CB 2.560 71.432 68.868 0.006 0.000 0.968 312 T HN -0.074 nan 8.240 nan 0.000 0.462 313 P HA -0.167 nan 4.420 nan 0.000 0.216 313 P C 1.454 178.782 177.300 0.047 0.000 1.153 313 P CA 0.981 64.105 63.100 0.039 0.000 0.858 313 P CB 0.433 32.150 31.700 0.029 0.000 0.789 314 E N -0.165 120.058 120.200 0.038 0.000 2.051 314 E HA -0.155 4.351 4.350 0.261 0.000 0.192 314 E C 1.975 178.609 176.600 0.056 0.000 0.991 314 E CA 1.188 57.612 56.400 0.040 0.000 0.799 314 E CB -0.978 28.739 29.700 0.030 0.000 0.748 314 E HN 0.132 nan 8.360 nan 0.000 0.449 315 L N -0.107 121.150 121.223 0.058 0.000 2.131 315 L HA -0.000 4.496 4.340 0.261 0.000 0.206 315 L C 2.871 179.826 176.870 0.142 0.000 1.087 315 L CA 1.046 55.932 54.840 0.077 0.000 0.767 315 L CB -0.391 41.692 42.059 0.039 0.000 0.917 315 L HN 0.134 nan 8.230 nan 0.000 0.441 316 R N 0.762 121.346 120.500 0.140 0.000 2.096 316 R HA -0.223 4.274 4.340 0.261 0.000 0.235 316 R C 2.278 178.724 176.300 0.245 0.000 1.127 316 R CA 1.623 57.871 56.100 0.246 0.000 0.968 316 R CB 0.022 30.430 30.300 0.179 0.000 0.861 316 R HN 0.145 nan 8.270 nan 0.000 0.440 317 K N 0.645 121.127 120.400 0.136 0.000 2.026 317 K HA -0.209 4.267 4.320 0.261 0.000 0.208 317 K C 1.949 178.596 176.600 0.078 0.000 1.048 317 K CA 1.966 58.300 56.287 0.080 0.000 0.929 317 K CB -0.063 32.469 32.500 0.053 0.000 0.713 317 K HN 0.210 nan 8.250 nan 0.000 0.439 318 E N -0.801 119.463 120.200 0.106 0.000 2.150 318 E HA -0.215 4.291 4.350 0.261 0.000 0.193 318 E C 1.732 178.422 176.600 0.150 0.000 0.985 318 E CA 1.158 57.621 56.400 0.105 0.000 0.814 318 E CB -0.233 29.528 29.700 0.101 0.000 0.752 318 E HN 0.492 nan 8.360 nan 0.000 0.466 319 W N 1.323 122.636 121.300 0.021 0.000 2.355 319 W HA -0.167 4.649 4.660 0.260 0.000 0.309 319 W C 1.606 178.144 176.519 0.031 0.000 1.206 319 W CA 1.611 58.972 57.345 0.026 0.000 1.284 319 W CB -0.557 28.918 29.460 0.024 0.000 1.145 319 W HN 0.076 nan 8.180 nan 0.000 0.502 320 L N 0.085 121.127 121.223 -0.303 0.000 2.079 320 L HA -0.271 4.226 4.340 0.261 0.000 0.210 320 L C 2.304 179.008 176.870 -0.277 0.000 1.081 320 L CA 1.447 56.013 54.840 -0.456 0.000 0.752 320 L CB -1.333 40.554 42.059 -0.288 0.000 0.896 320 L HN -0.106 nan 8.230 nan 0.000 0.433 321 V N -0.448 119.387 119.914 -0.133 0.000 2.358 321 V HA -0.239 4.038 4.120 0.261 0.000 0.246 321 V C 2.384 178.437 176.094 -0.069 0.000 1.047 321 V CA 1.690 63.943 62.300 -0.078 0.000 1.035 321 V CB -0.427 31.384 31.823 -0.021 0.000 0.658 321 V HN 0.431 nan 8.190 nan 0.000 0.452 322 E N -0.309 119.872 120.200 -0.030 0.000 2.077 322 E HA -0.196 4.310 4.350 0.261 0.000 0.193 322 E C 2.295 178.887 176.600 -0.014 0.000 0.989 322 E CA 1.468 57.899 56.400 0.051 0.000 0.800 322 E CB -0.259 29.543 29.700 0.171 0.000 0.746 322 E HN 0.412 nan 8.360 nan 0.000 0.452 323 V N 1.392 121.203 119.914 -0.172 0.000 2.427 323 V HA -0.263 4.014 4.120 0.261 0.000 0.248 323 V C 2.288 178.268 176.094 -0.190 0.000 1.051 323 V CA 2.038 64.227 62.300 -0.186 0.000 1.048 323 V CB -0.190 31.413 31.823 -0.367 0.000 0.666 323 V HN 0.132 nan 8.190 nan 0.000 0.456 324 K N -0.120 120.159 120.400 -0.202 0.000 2.097 324 K HA -0.081 4.396 4.320 0.261 0.000 0.206 324 K C 2.046 178.562 176.600 -0.140 0.000 1.049 324 K CA 1.703 57.890 56.287 -0.165 0.000 0.933 324 K CB -0.754 31.661 32.500 -0.141 0.000 0.717 324 K HN 0.544 nan 8.250 nan 0.000 0.442 325 G N 0.906 109.640 108.800 -0.110 0.000 2.418 325 G HA2 -0.247 3.870 3.960 0.261 0.000 0.217 325 G HA3 -0.247 3.870 3.960 0.261 0.000 0.217 325 G C 1.444 176.266 174.900 -0.130 0.000 1.158 325 G CA 0.987 46.032 45.100 -0.091 0.000 0.771 325 G HN 0.213 nan 8.290 nan 0.000 0.545 326 M N 0.818 120.292 119.600 -0.211 0.000 2.059 326 M HA -0.047 4.589 4.480 0.261 0.000 0.259 326 M C 3.138 179.206 176.300 -0.387 0.000 1.072 326 M CA 1.586 56.628 55.300 -0.430 0.000 1.117 326 M CB -0.515 31.714 32.600 -0.618 0.000 1.320 326 M HN 0.308 nan 8.290 nan 0.000 0.408 327 A N 0.613 123.188 122.820 -0.408 0.000 1.892 327 A HA -0.224 4.252 4.320 0.261 0.000 0.218 327 A C 1.734 179.185 177.584 -0.221 0.000 1.188 327 A CA 2.304 54.113 52.037 -0.380 0.000 0.631 327 A CB -0.942 17.882 19.000 -0.294 0.000 0.822 327 A HN 0.438 nan 8.150 nan 0.000 0.447 328 D N -1.017 119.289 120.400 -0.157 0.000 2.149 328 D HA -0.147 4.650 4.640 0.261 0.000 0.198 328 D C 2.066 178.321 176.300 -0.075 0.000 0.990 328 D CA 1.209 55.149 54.000 -0.101 0.000 0.839 328 D CB -0.345 40.406 40.800 -0.082 0.000 0.948 328 D HN 0.499 nan 8.370 nan 0.000 0.460 329 R N 0.252 120.718 120.500 -0.057 0.000 2.081 329 R HA -0.102 4.394 4.340 0.261 0.000 0.235 329 R C 2.087 178.374 176.300 -0.021 0.000 1.131 329 R CA 0.785 56.879 56.100 -0.011 0.000 0.960 329 R CB -0.043 30.296 30.300 0.065 0.000 0.856 329 R HN 0.112 nan 8.270 nan 0.000 0.436 330 I N 0.836 121.381 120.570 -0.041 0.000 2.252 330 I HA -0.250 4.077 4.170 0.261 0.000 0.245 330 I C 2.371 178.446 176.117 -0.070 0.000 1.102 330 I CA 1.263 62.526 61.300 -0.062 0.000 1.385 330 I CB -0.870 37.055 38.000 -0.125 0.000 1.064 330 I HN 0.236 nan 8.210 nan 0.000 0.414 331 I N 0.271 120.792 120.570 -0.082 0.000 2.179 331 I HA -0.331 3.996 4.170 0.261 0.000 0.242 331 I C 2.842 178.929 176.117 -0.050 0.000 1.088 331 I CA 1.481 62.742 61.300 -0.064 0.000 1.357 331 I CB -0.330 37.628 38.000 -0.070 0.000 1.051 331 I HN 0.197 nan 8.210 nan 0.000 0.409 332 S N 0.678 116.349 115.700 -0.050 0.000 2.372 332 S HA -0.243 4.384 4.470 0.261 0.000 0.227 332 S C 2.131 176.706 174.600 -0.041 0.000 1.044 332 S CA 1.603 59.778 58.200 -0.042 0.000 1.050 332 S CB -0.090 63.087 63.200 -0.039 0.000 0.901 332 S HN 0.252 nan 8.310 nan 0.000 0.447 333 M N 0.605 120.179 119.600 -0.043 0.000 2.229 333 M HA -0.001 4.636 4.480 0.261 0.000 0.264 333 M C 2.213 178.483 176.300 -0.051 0.000 1.063 333 M CA 1.287 56.560 55.300 -0.045 0.000 1.114 333 M CB -1.216 31.356 32.600 -0.046 0.000 1.387 333 M HN 0.349 nan 8.290 nan 0.000 0.420 334 R N -0.517 119.954 120.500 -0.048 0.000 2.073 334 R HA -0.057 4.439 4.340 0.261 0.000 0.229 334 R C 2.312 178.584 176.300 -0.047 0.000 1.120 334 R CA 1.688 57.760 56.100 -0.046 0.000 0.967 334 R CB -0.481 29.798 30.300 -0.035 0.000 0.862 334 R HN 0.342 nan 8.270 nan 0.000 0.436 335 T N 1.141 115.671 114.554 -0.040 0.000 2.643 335 T HA -0.177 4.329 4.350 0.261 0.000 0.264 335 T C 1.798 176.475 174.700 -0.040 0.000 1.045 335 T CA 1.293 63.373 62.100 -0.034 0.000 1.155 335 T CB -0.193 68.657 68.868 -0.030 0.000 0.863 335 T HN 0.315 nan 8.240 nan 0.000 0.420 336 Q N 0.246 120.021 119.800 -0.043 0.000 2.181 336 Q HA -0.079 4.417 4.340 0.261 0.000 0.205 336 Q C 2.307 178.268 176.000 -0.064 0.000 0.980 336 Q CA 1.003 56.779 55.803 -0.046 0.000 0.862 336 Q CB -0.335 28.380 28.738 -0.039 0.000 0.905 336 Q HN 0.300 nan 8.270 nan 0.000 0.429 337 L N -0.134 121.041 121.223 -0.080 0.000 2.056 337 L HA -0.116 4.380 4.340 0.261 0.000 0.207 337 L C 2.041 178.820 176.870 -0.152 0.000 1.078 337 L CA 1.409 56.174 54.840 -0.125 0.000 0.749 337 L CB -0.462 41.515 42.059 -0.137 0.000 0.901 337 L HN -0.025 nan 8.230 nan 0.000 0.433 338 V N -0.648 119.203 119.914 -0.104 0.000 2.295 338 V HA -0.266 4.011 4.120 0.261 0.000 0.246 338 V C 2.837 178.903 176.094 -0.047 0.000 1.049 338 V CA 1.789 64.050 62.300 -0.065 0.000 1.024 338 V CB -0.832 30.988 31.823 -0.005 0.000 0.648 338 V HN 0.720 nan 8.190 nan 0.000 0.447 339 S N 0.596 116.271 115.700 -0.042 0.000 2.359 339 S HA -0.273 4.353 4.470 0.261 0.000 0.224 339 S C 1.843 176.415 174.600 -0.046 0.000 1.035 339 S CA 2.111 60.292 58.200 -0.032 0.000 1.018 339 S CB -0.657 62.526 63.200 -0.028 0.000 0.876 339 S HN 0.691 nan 8.310 nan 0.000 0.448 340 N N 0.876 119.536 118.700 -0.066 0.000 2.309 340 N HA 0.032 4.928 4.740 0.261 0.000 0.182 340 N C 1.749 177.198 175.510 -0.101 0.000 1.018 340 N CA 1.088 54.096 53.050 -0.071 0.000 0.876 340 N CB -0.257 38.191 38.487 -0.064 0.000 0.972 340 N HN 0.435 nan 8.380 nan 0.000 0.434 341 L N 0.956 122.090 121.223 -0.149 0.000 2.217 341 L HA -0.083 4.413 4.340 0.261 0.000 0.211 341 L C 2.196 179.002 176.870 -0.107 0.000 1.107 341 L CA 0.937 55.655 54.840 -0.204 0.000 0.783 341 L CB -0.006 41.801 42.059 -0.421 0.000 0.919 341 L HN 0.050 nan 8.230 nan 0.000 0.442 342 K N -0.004 120.366 120.400 -0.050 0.000 2.044 342 K HA -0.157 4.319 4.320 0.261 0.000 0.204 342 K C 2.068 178.635 176.600 -0.054 0.000 1.049 342 K CA 0.859 57.135 56.287 -0.019 0.000 0.945 342 K CB 0.030 32.534 32.500 0.006 0.000 0.724 342 K HN -0.027 nan 8.250 nan 0.000 0.440 343 K N 1.092 121.462 120.400 -0.051 0.000 2.281 343 K HA -0.154 4.323 4.320 0.261 0.000 0.203 343 K C 1.433 178.000 176.600 -0.054 0.000 1.046 343 K CA 1.261 57.523 56.287 -0.042 0.000 0.938 343 K CB 0.236 32.716 32.500 -0.032 0.000 0.737 343 K HN 0.056 nan 8.250 nan 0.000 0.458 344 E N -1.078 119.060 120.200 -0.102 0.000 2.442 344 E HA 0.031 4.537 4.350 0.261 0.000 0.195 344 E C 0.700 177.121 176.600 -0.299 0.000 1.030 344 E CA 0.815 57.131 56.400 -0.139 0.000 0.869 344 E CB 0.783 30.394 29.700 -0.149 0.000 0.857 344 E HN 0.495 nan 8.360 nan 0.000 0.505 345 G N 2.073 110.720 108.800 -0.255 0.000 2.164 345 G HA2 -0.238 3.878 3.960 0.261 0.000 0.212 345 G HA3 -0.238 3.878 3.960 0.261 0.000 0.212 345 G C 0.200 174.924 174.900 -0.294 0.000 1.031 345 G CA 0.482 45.458 45.100 -0.207 0.000 0.730 345 G HN 0.193 nan 8.290 nan 0.000 0.501 346 S N 0.132 115.659 115.700 -0.288 0.000 2.510 346 S HA 0.518 5.144 4.470 0.261 0.000 0.279 346 S C 1.736 176.374 174.600 0.064 0.000 1.284 346 S CA 0.640 58.830 58.200 -0.017 0.000 1.059 346 S CB 0.643 64.009 63.200 0.278 0.000 0.901 346 S HN 1.215 nan 8.310 nan 0.000 0.491 347 S N 3.699 119.384 115.700 -0.024 0.000 2.528 347 S HA 0.089 4.716 4.470 0.261 0.000 0.219 347 S C 0.336 174.797 174.600 -0.232 0.000 0.985 347 S CA 0.026 58.134 58.200 -0.155 0.000 0.914 347 S CB -0.390 62.680 63.200 -0.217 0.000 0.776 347 S HN 0.852 nan 8.310 nan 0.000 0.526 348 H N 2.174 121.257 119.070 0.021 0.000 2.603 348 H HA 0.348 5.060 4.556 0.261 0.000 0.370 348 H C 0.242 175.362 175.328 -0.347 0.000 1.225 348 H CA -0.367 55.526 56.048 -0.259 0.000 1.410 348 H CB 0.221 29.626 29.762 -0.595 0.000 1.495 348 H HN 0.271 nan 8.280 nan 0.000 0.602 349 N N 1.398 119.928 118.700 -0.283 0.000 2.420 349 N HA 0.022 4.918 4.740 0.261 0.000 0.249 349 N C -0.749 174.640 175.510 -0.202 0.000 1.033 349 N CA -0.478 52.480 53.050 -0.153 0.000 0.944 349 N CB 0.417 38.851 38.487 -0.089 0.000 1.113 349 N HN 0.570 nan 8.380 nan 0.000 0.502 350 W N 2.858 124.233 121.300 0.126 0.000 2.926 350 W HA 0.147 4.961 4.660 0.257 0.000 0.419 350 W C 1.932 178.373 176.519 -0.130 0.000 0.993 350 W CA -0.531 56.815 57.345 0.002 0.000 2.025 350 W CB 0.316 29.750 29.460 -0.043 0.000 1.152 350 W HN 0.646 nan 8.180 nan 0.000 0.659 351 Q N 0.799 120.706 119.800 0.178 0.000 2.061 351 Q HA -0.316 4.181 4.340 0.261 0.000 0.204 351 Q C 1.970 178.026 176.000 0.092 0.000 0.984 351 Q CA 2.242 58.117 55.803 0.120 0.000 0.846 351 Q CB -1.103 27.704 28.738 0.114 0.000 0.902 351 Q HN 0.472 nan 8.270 nan 0.000 0.421 352 H N 1.203 120.336 119.070 0.104 0.000 2.431 352 H HA -0.138 4.573 4.556 0.258 0.000 0.297 352 H C 2.042 177.454 175.328 0.141 0.000 1.115 352 H CA 1.555 57.673 56.048 0.116 0.000 1.277 352 H CB -0.847 28.994 29.762 0.132 0.000 1.372 352 H HN 0.396 nan 8.280 nan 0.000 0.516 353 I N 1.775 122.176 120.570 -0.281 0.000 2.264 353 I HA -0.213 4.113 4.170 0.261 0.000 0.248 353 I C 2.304 178.406 176.117 -0.024 0.000 1.111 353 I CA 2.062 63.288 61.300 -0.125 0.000 1.382 353 I CB -0.537 37.378 38.000 -0.140 0.000 1.060 353 I HN 0.438 nan 8.210 nan 0.000 0.418 354 T N -3.718 110.830 114.554 -0.011 0.000 3.057 354 T HA 0.047 4.554 4.350 0.261 0.000 0.254 354 T C 1.343 176.055 174.700 0.021 0.000 1.094 354 T CA 0.181 62.283 62.100 0.004 0.000 1.088 354 T CB -0.012 68.856 68.868 0.001 0.000 0.934 354 T HN 0.130 nan 8.240 nan 0.000 0.497 355 D N 1.595 122.021 120.400 0.044 0.000 2.162 355 D HA 0.066 4.863 4.640 0.261 0.000 0.203 355 D C 1.065 177.404 176.300 0.065 0.000 0.967 355 D CA 0.609 54.640 54.000 0.052 0.000 0.840 355 D CB -0.157 40.686 40.800 0.071 0.000 0.972 355 D HN 0.537 nan 8.370 nan 0.000 0.482 356 Q N 0.082 119.937 119.800 0.092 0.000 2.474 356 Q HA 0.328 4.825 4.340 0.261 0.000 0.256 356 Q C -0.065 175.980 176.000 0.074 0.000 1.048 356 Q CA 0.441 56.310 55.803 0.110 0.000 0.922 356 Q CB 1.360 30.191 28.738 0.154 0.000 1.288 356 Q HN 0.137 nan 8.270 nan 0.000 0.484 357 I N 0.501 121.122 120.570 0.086 0.000 2.582 357 I HA 0.587 4.914 4.170 0.261 0.000 0.292 357 I C 0.387 176.526 176.117 0.038 0.000 1.066 357 I CA -0.430 60.904 61.300 0.057 0.000 1.053 357 I CB 1.906 39.959 38.000 0.090 0.000 1.241 357 I HN 0.864 nan 8.210 nan 0.000 0.421 358 G N 4.455 113.241 108.800 -0.023 0.000 2.587 358 G HA2 -0.229 3.887 3.960 0.261 0.000 0.212 358 G HA3 -0.229 3.887 3.960 0.261 0.000 0.212 358 G C 0.230 175.057 174.900 -0.121 0.000 1.327 358 G CA 0.067 45.118 45.100 -0.081 0.000 0.898 358 G HN 0.571 nan 8.290 nan 0.000 0.551 359 M N -0.613 118.863 119.600 -0.206 0.000 2.229 359 M HA 0.230 4.867 4.480 0.261 0.000 0.264 359 M C 0.350 176.301 176.300 -0.582 0.000 1.063 359 M CA 1.259 56.320 55.300 -0.398 0.000 1.114 359 M CB -0.093 32.156 32.600 -0.585 0.000 1.387 359 M HN 0.301 nan 8.290 nan 0.000 0.420 360 F N -1.300 118.664 119.950 0.024 0.000 2.458 360 F HA 0.375 5.053 4.527 0.252 0.000 0.330 360 F C -0.043 175.820 175.800 0.105 0.000 1.082 360 F CA -1.318 56.725 58.000 0.071 0.000 0.995 360 F CB 1.107 40.150 39.000 0.073 0.000 1.170 360 F HN -0.120 nan 8.300 nan 0.000 0.478 361 C N 4.010 123.518 119.300 0.346 0.000 2.481 361 C HA 0.631 5.248 4.460 0.261 0.000 0.324 361 C C -1.214 174.027 174.990 0.418 0.000 1.170 361 C CA -0.961 58.236 59.018 0.300 0.000 1.361 361 C CB -0.381 27.464 27.740 0.175 0.000 1.977 361 C HN 0.661 nan 8.230 nan 0.000 0.459 362 F N 5.370 125.414 119.950 0.156 0.000 2.375 362 F HA 0.309 4.997 4.527 0.268 0.000 0.362 362 F C 1.899 177.857 175.800 0.264 0.000 1.129 362 F CA 0.068 58.140 58.000 0.121 0.000 1.154 362 F CB 1.576 40.544 39.000 -0.053 0.000 1.205 362 F HN 0.836 nan 8.300 nan 0.000 0.513 363 T N -0.142 114.553 114.554 0.234 0.000 2.904 363 T HA 0.142 4.649 4.350 0.261 0.000 0.267 363 T C 1.779 176.720 174.700 0.401 0.000 1.059 363 T CA 0.971 63.267 62.100 0.328 0.000 1.137 363 T CB -0.328 68.647 68.868 0.178 0.000 0.879 363 T HN 0.970 nan 8.240 nan 0.000 0.467 364 G N 0.619 109.526 108.800 0.179 0.000 2.194 364 G HA2 -0.168 3.949 3.960 0.261 0.000 0.236 364 G HA3 -0.168 3.949 3.960 0.261 0.000 0.236 364 G C -0.124 174.804 174.900 0.046 0.000 0.987 364 G CA -0.059 45.101 45.100 0.099 0.000 0.635 364 G HN 0.586 nan 8.290 nan 0.000 0.520 365 L N 1.493 122.758 121.223 0.070 0.000 2.525 365 L HA 0.352 4.849 4.340 0.261 0.000 0.278 365 L C 0.947 177.805 176.870 -0.021 0.000 1.218 365 L CA 0.240 55.101 54.840 0.035 0.000 0.878 365 L CB 0.426 42.498 42.059 0.022 0.000 1.127 365 L HN 0.118 nan 8.230 nan 0.000 0.492 366 K N 5.392 125.781 120.400 -0.018 0.000 2.098 366 K HA 0.282 4.759 4.320 0.261 0.000 0.257 366 K C -1.545 175.041 176.600 -0.023 0.000 0.999 366 K CA -1.805 54.468 56.287 -0.023 0.000 0.924 366 K CB 0.225 32.716 32.500 -0.016 0.000 1.028 366 K HN 0.251 nan 8.250 nan 0.000 0.466 367 P HA -0.190 nan 4.420 nan 0.000 0.217 367 P C 0.405 177.700 177.300 -0.009 0.000 1.148 367 P CA 1.544 64.635 63.100 -0.016 0.000 0.834 367 P CB 0.373 32.068 31.700 -0.008 0.000 0.783 368 E N -0.949 119.248 120.200 -0.006 0.000 2.158 368 E HA -0.109 4.397 4.350 0.261 0.000 0.191 368 E C 2.123 178.722 176.600 -0.002 0.000 0.982 368 E CA 0.885 57.284 56.400 -0.002 0.000 0.823 368 E CB -0.674 29.026 29.700 -0.000 0.000 0.766 368 E HN 0.406 nan 8.360 nan 0.000 0.468 369 Q N 0.017 119.812 119.800 -0.007 0.000 2.083 369 Q HA -0.056 4.440 4.340 0.261 0.000 0.198 369 Q C 2.194 178.184 176.000 -0.017 0.000 0.969 369 Q CA 1.119 56.916 55.803 -0.010 0.000 0.838 369 Q CB -0.013 28.717 28.738 -0.013 0.000 0.900 369 Q HN 0.142 nan 8.270 nan 0.000 0.436 370 V N 1.430 121.331 119.914 -0.022 0.000 2.295 370 V HA -0.277 3.999 4.120 0.261 0.000 0.246 370 V C 1.987 178.068 176.094 -0.022 0.000 1.049 370 V CA 1.936 64.219 62.300 -0.028 0.000 1.024 370 V CB -0.457 31.349 31.823 -0.028 0.000 0.648 370 V HN 0.357 nan 8.190 nan 0.000 0.447 371 E N -0.508 119.686 120.200 -0.010 0.000 2.070 371 E HA -0.248 4.259 4.350 0.261 0.000 0.197 371 E C 2.573 179.171 176.600 -0.004 0.000 1.004 371 E CA 1.278 57.675 56.400 -0.005 0.000 0.805 371 E CB -0.171 29.530 29.700 0.002 0.000 0.744 371 E HN 0.365 nan 8.360 nan 0.000 0.451 372 R N 0.351 120.859 120.500 0.014 0.000 2.081 372 R HA -0.117 4.380 4.340 0.261 0.000 0.235 372 R C 2.490 178.859 176.300 0.115 0.000 1.131 372 R CA 0.840 56.970 56.100 0.050 0.000 0.960 372 R CB -0.464 29.877 30.300 0.069 0.000 0.856 372 R HN 0.275 nan 8.270 nan 0.000 0.436 373 L N -0.090 121.182 121.223 0.082 0.000 2.079 373 L HA -0.201 4.296 4.340 0.261 0.000 0.210 373 L C 2.270 179.152 176.870 0.019 0.000 1.081 373 L CA 1.560 56.453 54.840 0.089 0.000 0.752 373 L CB -0.489 41.534 42.059 -0.059 0.000 0.896 373 L HN 0.266 nan 8.230 nan 0.000 0.433 374 T N -1.084 113.415 114.554 -0.091 0.000 2.698 374 T HA -0.126 4.381 4.350 0.261 0.000 0.260 374 T C 1.904 176.487 174.700 -0.196 0.000 1.044 374 T CA 0.908 62.840 62.100 -0.279 0.000 1.149 374 T CB 0.022 68.748 68.868 -0.237 0.000 0.864 374 T HN 0.047 nan 8.240 nan 0.000 0.419 375 K N 1.469 121.821 120.400 -0.081 0.000 2.026 375 K HA -0.026 4.451 4.320 0.261 0.000 0.208 375 K C 2.282 178.836 176.600 -0.076 0.000 1.048 375 K CA 1.471 57.728 56.287 -0.051 0.000 0.929 375 K CB -0.229 32.255 32.500 -0.027 0.000 0.713 375 K HN 0.489 nan 8.250 nan 0.000 0.439 376 E N -1.654 118.484 120.200 -0.104 0.000 2.216 376 E HA 0.066 4.572 4.350 0.261 0.000 0.192 376 E C 1.096 177.433 176.600 -0.438 0.000 0.973 376 E CA 0.447 56.667 56.400 -0.301 0.000 0.851 376 E CB 0.125 29.540 29.700 -0.476 0.000 0.804 376 E HN 0.212 nan 8.360 nan 0.000 0.477 377 F N 0.188 120.122 119.950 -0.026 0.000 2.678 377 F HA 0.236 4.920 4.527 0.262 0.000 0.305 377 F C 0.548 176.409 175.800 0.101 0.000 1.090 377 F CA -0.177 57.851 58.000 0.047 0.000 1.272 377 F CB 0.708 39.656 39.000 -0.086 0.000 1.060 377 F HN -0.296 nan 8.300 nan 0.000 0.576 378 S N 1.238 116.993 115.700 0.093 0.000 3.682 378 S HA -0.202 4.425 4.470 0.261 0.000 0.354 378 S C -0.065 174.570 174.600 0.058 0.000 1.034 378 S CA 0.204 58.422 58.200 0.030 0.000 1.084 378 S CB -2.020 61.310 63.200 0.217 0.000 0.903 378 S HN 0.317 nan 8.310 nan 0.000 0.470 379 I N 1.705 122.213 120.570 -0.103 0.000 2.354 379 I HA 0.357 4.684 4.170 0.261 0.000 0.286 379 I C -0.376 175.634 176.117 -0.178 0.000 1.007 379 I CA -0.537 60.759 61.300 -0.008 0.000 1.167 379 I CB 0.871 38.865 38.000 -0.009 0.000 1.320 379 I HN 0.150 nan 8.210 nan 0.000 0.458 380 Y N 7.692 128.078 120.300 0.143 0.000 2.341 380 Y HA 0.611 5.317 4.550 0.260 0.000 0.340 380 Y C 0.399 176.326 175.900 0.045 0.000 0.997 380 Y CA -0.577 57.589 58.100 0.110 0.000 1.149 380 Y CB 1.136 39.703 38.460 0.180 0.000 1.171 380 Y HN 0.511 nan 8.280 nan 0.000 0.494 381 M N -0.082 119.604 119.600 0.145 0.000 2.813 381 M HA 0.689 5.325 4.480 0.261 0.000 0.270 381 M C -0.958 175.387 176.300 0.075 0.000 1.267 381 M CA -1.082 54.270 55.300 0.087 0.000 0.822 381 M CB 1.940 34.564 32.600 0.040 0.000 1.671 381 M HN 0.361 nan 8.290 nan 0.000 0.468 382 T N -1.532 113.052 114.554 0.051 0.000 2.899 382 T HA 0.427 4.933 4.350 0.261 0.000 0.284 382 T C 0.656 175.353 174.700 -0.006 0.000 1.004 382 T CA -0.974 61.146 62.100 0.033 0.000 1.043 382 T CB 1.078 69.966 68.868 0.033 0.000 1.013 382 T HN 0.689 nan 8.240 nan 0.000 0.518 383 K N 0.941 121.337 120.400 -0.006 0.000 2.519 383 K HA -0.094 4.383 4.320 0.261 0.000 0.196 383 K C 1.194 177.756 176.600 -0.063 0.000 1.041 383 K CA 1.021 57.293 56.287 -0.024 0.000 0.954 383 K CB -0.295 32.202 32.500 -0.005 0.000 0.774 383 K HN 0.799 nan 8.250 nan 0.000 0.480 384 D N -0.525 119.816 120.400 -0.099 0.000 2.349 384 D HA -0.001 4.795 4.640 0.261 0.000 0.224 384 D C 1.113 177.164 176.300 -0.416 0.000 1.029 384 D CA 0.706 54.583 54.000 -0.206 0.000 0.879 384 D CB -0.045 40.669 40.800 -0.143 0.000 0.906 384 D HN 0.186 nan 8.370 nan 0.000 0.528 385 G N 0.551 109.190 108.800 -0.269 0.000 2.148 385 G HA2 -0.351 3.765 3.960 0.261 0.000 0.254 385 G HA3 -0.351 3.765 3.960 0.261 0.000 0.254 385 G C 0.229 174.949 174.900 -0.299 0.000 0.981 385 G CA 0.094 45.039 45.100 -0.257 0.000 0.670 385 G HN 0.614 nan 8.290 nan 0.000 0.528 386 R N 0.534 120.859 120.500 -0.291 0.000 2.340 386 R HA 0.620 5.117 4.340 0.261 0.000 0.300 386 R C 0.540 176.893 176.300 0.090 0.000 1.069 386 R CA -0.281 55.796 56.100 -0.038 0.000 0.984 386 R CB 0.218 30.606 30.300 0.146 0.000 1.003 386 R HN 0.723 nan 8.270 nan 0.000 0.459 387 I N -0.132 120.539 120.570 0.168 0.000 2.689 387 I HA 0.392 4.718 4.170 0.261 0.000 0.299 387 I C -0.690 175.558 176.117 0.220 0.000 1.059 387 I CA -0.739 60.649 61.300 0.147 0.000 1.055 387 I CB 2.366 40.406 38.000 0.067 0.000 1.243 387 I HN 0.414 nan 8.210 nan 0.000 0.425 388 S N 3.750 119.551 115.700 0.169 0.000 2.422 388 S HA 0.341 4.967 4.470 0.261 0.000 0.298 388 S C 0.837 175.429 174.600 -0.013 0.000 1.118 388 S CA -0.673 57.573 58.200 0.078 0.000 1.083 388 S CB 1.173 64.433 63.200 0.099 0.000 0.971 388 S HN 0.562 nan 8.310 nan 0.000 0.478 389 V N 5.547 125.427 119.914 -0.058 0.000 3.026 389 V HA -0.105 4.172 4.120 0.261 0.000 0.265 389 V C 2.529 178.586 176.094 -0.062 0.000 1.121 389 V CA 1.835 64.105 62.300 -0.050 0.000 1.142 389 V CB -1.442 30.351 31.823 -0.050 0.000 0.730 389 V HN 0.929 nan 8.190 nan 0.000 0.503 390 A N 0.895 123.672 122.820 -0.072 0.000 1.969 390 A HA 0.000 4.477 4.320 0.261 0.000 0.218 390 A C 2.325 179.830 177.584 -0.131 0.000 1.169 390 A CA 1.497 53.472 52.037 -0.104 0.000 0.635 390 A CB -0.768 18.196 19.000 -0.059 0.000 0.810 390 A HN 0.534 nan 8.150 nan 0.000 0.445 391 G N -0.886 107.861 108.800 -0.087 0.000 2.679 391 G HA2 0.272 4.389 3.960 0.261 0.000 0.212 391 G HA3 0.272 4.389 3.960 0.261 0.000 0.212 391 G C 0.391 175.261 174.900 -0.051 0.000 1.137 391 G CA 0.636 45.689 45.100 -0.078 0.000 0.787 391 G HN 0.271 nan 8.290 nan 0.000 0.534 392 V N 0.692 120.573 119.914 -0.054 0.000 2.439 392 V HA 0.718 4.995 4.120 0.261 0.000 0.282 392 V C 0.324 176.388 176.094 -0.051 0.000 1.039 392 V CA -0.463 61.815 62.300 -0.037 0.000 0.913 392 V CB 1.043 32.843 31.823 -0.038 0.000 0.983 392 V HN 0.374 nan 8.190 nan 0.000 0.460 393 A N 2.917 125.719 122.820 -0.029 0.000 2.485 393 A HA 0.685 5.161 4.320 0.261 0.000 0.292 393 A C 1.050 178.622 177.584 -0.019 0.000 1.147 393 A CA 0.151 52.168 52.037 -0.034 0.000 0.750 393 A CB 1.532 20.513 19.000 -0.032 0.000 1.331 393 A HN 1.025 nan 8.150 nan 0.000 0.419 394 S N 0.156 115.843 115.700 -0.022 0.000 2.400 394 S HA -0.192 4.435 4.470 0.261 0.000 0.232 394 S C 1.838 176.435 174.600 -0.005 0.000 1.025 394 S CA 2.209 60.399 58.200 -0.016 0.000 0.993 394 S CB -0.799 62.390 63.200 -0.019 0.000 0.808 394 S HN 1.753 nan 8.310 nan 0.000 0.478 395 S N 2.998 118.696 115.700 -0.002 0.000 2.453 395 S HA -0.077 4.550 4.470 0.261 0.000 0.231 395 S C 1.429 176.044 174.600 0.025 0.000 1.005 395 S CA 0.971 59.174 58.200 0.005 0.000 0.949 395 S CB -0.680 62.520 63.200 -0.001 0.000 0.774 395 S HN 0.846 nan 8.310 nan 0.000 0.510 396 N N 0.162 118.887 118.700 0.042 0.000 2.159 396 N HA 0.149 5.046 4.740 0.261 0.000 0.217 396 N C 1.130 176.702 175.510 0.104 0.000 1.223 396 N CA 0.353 53.463 53.050 0.100 0.000 0.896 396 N CB -0.211 38.347 38.487 0.119 0.000 1.064 396 N HN 0.212 nan 8.380 nan 0.000 0.518 397 V N 0.700 120.639 119.914 0.041 0.000 2.469 397 V HA -0.062 4.214 4.120 0.261 0.000 0.251 397 V C 2.004 178.101 176.094 0.005 0.000 1.064 397 V CA 2.408 64.710 62.300 0.004 0.000 1.066 397 V CB -0.991 30.819 31.823 -0.022 0.000 0.667 397 V HN 0.465 nan 8.190 nan 0.000 0.461 398 G N -1.695 107.128 108.800 0.038 0.000 2.402 398 G HA2 -0.331 3.785 3.960 0.261 0.000 0.216 398 G HA3 -0.331 3.785 3.960 0.261 0.000 0.216 398 G C 1.511 176.472 174.900 0.101 0.000 1.162 398 G CA 1.100 46.227 45.100 0.046 0.000 0.777 398 G HN 0.625 nan 8.290 nan 0.000 0.539 399 Y N 0.865 121.171 120.300 0.010 0.000 2.200 399 Y HA -0.018 4.688 4.550 0.261 0.000 0.290 399 Y C 2.426 178.339 175.900 0.022 0.000 1.137 399 Y CA 1.241 59.373 58.100 0.053 0.000 1.163 399 Y CB -0.452 38.042 38.460 0.056 0.000 0.988 399 Y HN 0.126 nan 8.280 nan 0.000 0.518 400 L N 0.803 121.948 121.223 -0.129 0.000 2.046 400 L HA -0.086 4.411 4.340 0.261 0.000 0.208 400 L C 2.448 179.133 176.870 -0.308 0.000 1.077 400 L CA 2.224 56.899 54.840 -0.275 0.000 0.747 400 L CB -1.464 40.513 42.059 -0.138 0.000 0.896 400 L HN 0.254 nan 8.230 nan 0.000 0.432 401 A N -1.241 121.458 122.820 -0.201 0.000 1.883 401 A HA -0.328 4.149 4.320 0.261 0.000 0.217 401 A C 2.298 179.773 177.584 -0.182 0.000 1.186 401 A CA 1.928 53.837 52.037 -0.213 0.000 0.624 401 A CB -1.133 17.788 19.000 -0.132 0.000 0.822 401 A HN 0.743 nan 8.150 nan 0.000 0.444 402 H N 0.184 119.127 119.070 -0.211 0.000 2.267 402 H HA -0.050 4.662 4.556 0.261 0.000 0.297 402 H C 2.202 177.309 175.328 -0.368 0.000 1.080 402 H CA 2.383 58.326 56.048 -0.174 0.000 1.278 402 H CB -0.526 29.181 29.762 -0.092 0.000 1.365 402 H HN 0.369 nan 8.280 nan 0.000 0.489 403 A N 0.556 122.873 122.820 -0.838 0.000 1.908 403 A HA -0.121 4.356 4.320 0.261 0.000 0.218 403 A C 2.707 179.749 177.584 -0.903 0.000 1.181 403 A CA 1.790 52.988 52.037 -1.399 0.000 0.627 403 A CB -0.908 17.207 19.000 -1.475 0.000 0.818 403 A HN 0.539 nan 8.150 nan 0.000 0.445 404 I N -1.443 118.783 120.570 -0.574 0.000 2.252 404 I HA -0.253 4.074 4.170 0.261 0.000 0.245 404 I C 2.528 178.496 176.117 -0.248 0.000 1.102 404 I CA 1.693 62.752 61.300 -0.402 0.000 1.385 404 I CB -0.485 37.234 38.000 -0.469 0.000 1.064 404 I HN 0.548 nan 8.210 nan 0.000 0.414 405 H N 1.374 120.248 119.070 -0.326 0.000 2.290 405 H HA -0.103 4.610 4.556 0.261 0.000 0.298 405 H C 1.309 176.554 175.328 -0.138 0.000 1.087 405 H CA 1.227 57.185 56.048 -0.151 0.000 1.291 405 H CB -0.157 29.539 29.762 -0.110 0.000 1.369 405 H HN 0.163 nan 8.280 nan 0.000 0.492 409 T N -1.287 113.258 114.554 -0.014 0.000 2.975 409 T HA 0.300 4.807 4.350 0.261 0.000 0.261 409 T C 0.923 175.732 174.700 0.181 0.000 0.984 409 T CA 0.535 62.669 62.100 0.057 0.000 0.911 409 T CB 0.243 69.163 68.868 0.088 0.000 1.127 409 T HN 0.945 nan 8.240 nan 0.000 0.514 410 K N 0.000 120.469 120.400 0.114 0.000 2.780 410 K HA 0.000 4.477 4.320 0.261 0.000 0.191 410 K CA 0.000 56.372 56.287 0.142 0.000 0.838 410 K CB 0.000 32.425 32.500 -0.125 0.000 1.064 410 K HN 0.000 nan 8.250 nan 0.000 0.543