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 3k2s_1_A DATA FIRST_RESID 1 DATA SEQUENCE DEPPQSPWDR VKDLATVYVD VLKDSGRDYV SQFEGSALGK QLNLKLLDNW DATA SEQUENCE DSVTSTFSKL REQLGPVTQE FWDNLEKETE GLRQEMSKDL EEVKAKVQPY DATA SEQUENCE LDDFQKKWQE EMELYRQKVE PLRAELQEGA RQKLHELQEK LSPLGEEMRD DATA SEQUENCE RARAHVDALR THLAPYSDEL RQRLAARLEA LKENGGARLA EYHAKATEHL DATA SEQUENCE STLSEKAKPA LEDLRQGLLP VLESFKVSFL SALEEYTKKL NTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.312 176.300 0.020 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.805 40.800 0.009 0.000 0.688 2 E N 1.360 121.576 120.200 0.026 0.000 2.134 2 E HA 0.506 4.856 4.350 -0.000 0.000 0.278 2 E C -2.175 174.452 176.600 0.046 0.000 0.959 2 E CA -1.522 54.899 56.400 0.036 0.000 0.783 2 E CB 0.624 30.349 29.700 0.040 0.000 1.095 2 E HN 0.089 nan 8.360 nan 0.000 0.399 3 P HA -0.036 nan 4.420 nan 0.000 0.272 3 P C -1.667 175.668 177.300 0.058 0.000 1.225 3 P CA -0.716 62.410 63.100 0.044 0.000 0.800 3 P CB -0.200 31.522 31.700 0.037 0.000 0.894 4 P HA -0.213 nan 4.420 nan 0.000 0.218 4 P C 1.094 178.433 177.300 0.066 0.000 1.150 4 P CA 1.618 64.749 63.100 0.052 0.000 0.841 4 P CB 0.286 32.006 31.700 0.033 0.000 0.784 5 Q N -3.567 116.273 119.800 0.068 0.000 2.170 5 Q HA 0.085 4.425 4.340 -0.000 0.000 0.165 5 Q C 2.064 178.122 176.000 0.097 0.000 0.599 5 Q CA 0.173 56.013 55.803 0.061 0.000 0.844 5 Q CB -0.517 28.226 28.738 0.009 0.000 1.139 5 Q HN -0.216 nan 8.270 nan 0.000 0.388 6 S N 2.007 117.751 115.700 0.073 0.000 2.378 6 S HA -0.099 4.371 4.470 -0.000 0.000 0.229 6 S C -1.562 173.123 174.600 0.142 0.000 1.052 6 S CA 1.793 60.045 58.200 0.087 0.000 1.084 6 S CB -0.855 62.379 63.200 0.056 0.000 0.950 6 S HN 0.539 nan 8.310 nan 0.000 0.440 7 P HA 0.117 nan 4.420 nan 0.000 0.220 7 P C -0.089 177.312 177.300 0.169 0.000 1.778 7 P CA -0.247 62.927 63.100 0.122 0.000 0.912 7 P CB -0.683 31.061 31.700 0.073 0.000 1.861 8 W N 1.813 123.120 121.300 0.011 0.000 2.825 8 W HA -0.066 4.594 4.660 -0.000 0.000 0.243 8 W C 1.378 177.903 176.519 0.009 0.000 1.293 8 W CA 0.514 57.867 57.345 0.013 0.000 1.403 8 W CB -0.256 29.212 29.460 0.014 0.000 1.134 8 W HN 0.091 nan 8.180 nan 0.000 0.666 9 D N 1.628 121.947 120.400 -0.135 0.000 2.549 9 D HA -0.331 4.309 4.640 -0.000 0.000 0.199 9 D C 1.543 177.601 176.300 -0.402 0.000 1.034 9 D CA 3.100 56.934 54.000 -0.276 0.000 0.880 9 D CB -0.174 40.567 40.800 -0.099 0.000 1.044 9 D HN 0.458 nan 8.370 nan 0.000 0.469 10 R N -0.579 119.768 120.500 -0.254 0.000 2.629 10 R HA 0.332 4.672 4.340 -0.000 0.000 0.408 10 R C -0.675 175.529 176.300 -0.160 0.000 1.057 10 R CA -0.245 55.720 56.100 -0.225 0.000 1.119 10 R CB 0.409 30.616 30.300 -0.156 0.000 1.403 10 R HN -0.094 nan 8.270 nan 0.000 0.576 11 V N 2.054 121.880 119.914 -0.147 0.000 2.204 11 V HA 0.417 4.537 4.120 -0.000 0.000 0.264 11 V C -0.559 175.497 176.094 -0.064 0.000 1.106 11 V CA -0.356 61.908 62.300 -0.060 0.000 0.947 11 V CB 0.452 32.279 31.823 0.006 0.000 1.164 11 V HN 0.212 nan 8.190 nan 0.000 0.461 12 K N 1.997 122.325 120.400 -0.119 0.000 2.550 12 K HA 0.320 4.640 4.320 -0.000 0.000 0.252 12 K C -0.182 176.320 176.600 -0.164 0.000 0.943 12 K CA -0.361 55.860 56.287 -0.109 0.000 0.806 12 K CB 2.720 35.203 32.500 -0.028 0.000 1.289 12 K HN 0.462 nan 8.250 nan 0.000 0.435 13 D N 1.709 122.010 120.400 -0.166 0.000 2.269 13 D HA -0.086 4.554 4.640 -0.000 0.000 0.220 13 D C 1.462 177.674 176.300 -0.147 0.000 0.962 13 D CA 0.340 54.250 54.000 -0.150 0.000 0.884 13 D CB -0.139 40.580 40.800 -0.135 0.000 1.023 13 D HN 0.389 nan 8.370 nan 0.000 0.484 14 L N -0.744 120.400 121.223 -0.132 0.000 2.949 14 L HA 0.488 4.828 4.340 -0.000 0.000 0.263 14 L C 1.242 177.974 176.870 -0.231 0.000 1.190 14 L CA 0.238 54.993 54.840 -0.141 0.000 1.022 14 L CB -1.821 40.188 42.059 -0.083 0.000 1.313 14 L HN 0.035 nan 8.230 nan 0.000 0.413 15 A N 1.467 124.074 122.820 -0.355 0.000 1.850 15 A HA -0.094 4.226 4.320 -0.000 0.000 0.212 15 A C 2.226 179.106 177.584 -1.174 0.000 1.208 15 A CA 1.539 53.064 52.037 -0.854 0.000 0.609 15 A CB -0.960 17.733 19.000 -0.512 0.000 0.860 15 A HN 0.594 nan 8.150 nan 0.000 0.448 16 T N -1.293 112.928 114.554 -0.554 0.000 3.052 16 T HA -0.054 4.296 4.350 -0.000 0.000 0.270 16 T C 1.296 175.879 174.700 -0.197 0.000 1.147 16 T CA 1.400 63.313 62.100 -0.311 0.000 1.089 16 T CB -0.659 68.125 68.868 -0.140 0.000 0.875 16 T HN 0.168 nan 8.240 nan 0.000 0.541 17 V N 0.563 120.350 119.914 -0.212 0.000 3.235 17 V HA 0.046 4.166 4.120 -0.000 0.000 0.259 17 V C 2.181 178.283 176.094 0.013 0.000 1.133 17 V CA 0.497 62.751 62.300 -0.078 0.000 1.128 17 V CB -1.544 30.241 31.823 -0.063 0.000 0.757 17 V HN 0.804 nan 8.190 nan 0.000 0.469 18 Y N 0.793 121.104 120.300 0.019 0.000 2.571 18 Y HA 0.059 4.609 4.550 -0.000 0.000 0.294 18 Y C 2.268 178.183 175.900 0.025 0.000 1.141 18 Y CA 0.802 58.915 58.100 0.021 0.000 1.308 18 Y CB -0.551 37.922 38.460 0.022 0.000 1.002 18 Y HN 0.191 nan 8.280 nan 0.000 0.551 19 V N -1.274 118.838 119.914 0.330 0.000 2.725 19 V HA -0.088 4.032 4.120 -0.000 0.000 0.247 19 V C 1.595 177.758 176.094 0.116 0.000 1.058 19 V CA 1.799 64.223 62.300 0.206 0.000 1.080 19 V CB -0.376 31.554 31.823 0.177 0.000 0.713 19 V HN 0.241 nan 8.190 nan 0.000 0.465 20 D N 0.549 120.998 120.400 0.083 0.000 2.221 20 D HA -0.133 4.507 4.640 -0.000 0.000 0.204 20 D C 2.048 178.386 176.300 0.062 0.000 0.982 20 D CA 1.558 55.591 54.000 0.055 0.000 0.857 20 D CB -0.211 40.606 40.800 0.029 0.000 0.934 20 D HN 0.385 nan 8.370 nan 0.000 0.475 21 V N 0.535 120.497 119.914 0.080 0.000 2.218 21 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 21 V C 2.570 178.710 176.094 0.075 0.000 1.057 21 V CA 1.877 64.224 62.300 0.078 0.000 1.022 21 V CB -0.719 31.159 31.823 0.092 0.000 0.645 21 V HN 0.327 nan 8.190 nan 0.000 0.451 22 L N -0.333 120.939 121.223 0.081 0.000 2.027 22 L HA -0.202 4.138 4.340 -0.000 0.000 0.206 22 L C 2.704 179.625 176.870 0.085 0.000 1.074 22 L CA 2.300 57.188 54.840 0.079 0.000 0.745 22 L CB -0.444 41.659 42.059 0.073 0.000 0.898 22 L HN 0.425 nan 8.230 nan 0.000 0.433 23 K N -0.133 120.311 120.400 0.074 0.000 2.001 23 K HA -0.282 4.038 4.320 -0.000 0.000 0.214 23 K C 1.263 177.894 176.600 0.052 0.000 1.050 23 K CA 2.448 58.770 56.287 0.060 0.000 0.934 23 K CB -0.223 32.308 32.500 0.050 0.000 0.718 23 K HN 0.234 nan 8.250 nan 0.000 0.443 24 D N 0.009 120.439 120.400 0.049 0.000 2.349 24 D HA 0.001 4.641 4.640 -0.000 0.000 0.224 24 D C 1.472 177.807 176.300 0.059 0.000 1.029 24 D CA 0.213 54.236 54.000 0.039 0.000 0.879 24 D CB 0.267 41.086 40.800 0.030 0.000 0.906 24 D HN 0.207 nan 8.370 nan 0.000 0.528 25 S N -0.870 114.887 115.700 0.095 0.000 2.383 25 S HA -0.075 4.395 4.470 -0.000 0.000 0.227 25 S C 1.973 176.699 174.600 0.211 0.000 1.026 25 S CA 1.493 59.791 58.200 0.163 0.000 0.981 25 S CB -0.094 63.216 63.200 0.184 0.000 0.818 25 S HN 0.351 nan 8.310 nan 0.000 0.472 26 G N 0.573 109.431 108.800 0.096 0.000 2.880 26 G HA2 0.012 3.972 3.960 -0.000 0.000 0.209 26 G HA3 0.012 3.972 3.960 -0.000 0.000 0.209 26 G C 1.403 176.175 174.900 -0.213 0.000 1.157 26 G CA -0.174 44.820 45.100 -0.177 0.000 0.779 26 G HN 0.372 nan 8.290 nan 0.000 0.539 27 R N 0.592 121.044 120.500 -0.080 0.000 2.236 27 R HA 0.008 4.348 4.340 -0.000 0.000 0.208 27 R C 1.046 177.309 176.300 -0.061 0.000 1.036 27 R CA 1.482 57.544 56.100 -0.064 0.000 1.001 27 R CB 0.058 30.345 30.300 -0.022 0.000 0.896 27 R HN 0.341 nan 8.270 nan 0.000 0.464 28 D N -1.493 118.884 120.400 -0.040 0.000 2.403 28 D HA -0.061 4.579 4.640 -0.000 0.000 0.280 28 D C 1.593 177.929 176.300 0.060 0.000 1.091 28 D CA -0.004 54.000 54.000 0.007 0.000 0.884 28 D CB -0.084 40.737 40.800 0.035 0.000 1.427 28 D HN 0.238 nan 8.370 nan 0.000 0.504 29 Y N -0.045 120.294 120.300 0.065 0.000 2.403 29 Y HA -0.054 4.496 4.550 0.000 0.000 0.291 29 Y C 1.911 177.920 175.900 0.180 0.000 1.143 29 Y CA 0.796 58.963 58.100 0.112 0.000 1.257 29 Y CB -0.606 37.927 38.460 0.122 0.000 0.984 29 Y HN -0.065 nan 8.280 nan 0.000 0.550 30 V N 0.547 120.424 119.914 -0.061 0.000 2.380 30 V HA -0.302 3.818 4.120 -0.000 0.000 0.251 30 V C 2.064 177.989 176.094 -0.282 0.000 1.063 30 V CA 2.657 64.917 62.300 -0.067 0.000 1.055 30 V CB -0.706 31.044 31.823 -0.122 0.000 0.657 30 V HN 0.618 nan 8.190 nan 0.000 0.455 31 S N -0.818 114.784 115.700 -0.162 0.000 2.562 31 S HA 0.098 4.568 4.470 -0.000 0.000 0.221 31 S C 1.248 175.757 174.600 -0.153 0.000 0.975 31 S CA 0.374 58.470 58.200 -0.173 0.000 0.918 31 S CB 0.012 63.162 63.200 -0.084 0.000 0.772 31 S HN 0.691 nan 8.310 nan 0.000 0.531 32 Q N -0.244 119.513 119.800 -0.072 0.000 2.084 32 Q HA 0.247 4.587 4.340 -0.000 0.000 0.230 32 Q C 0.327 176.417 176.000 0.151 0.000 0.806 32 Q CA -0.095 55.727 55.803 0.033 0.000 1.083 32 Q CB 0.086 28.867 28.738 0.071 0.000 1.208 32 Q HN 0.764 nan 8.270 nan 0.000 0.462 33 F N -1.919 118.095 119.950 0.106 0.000 2.695 33 F HA 0.417 4.944 4.527 -0.000 0.000 0.303 33 F C 1.325 177.157 175.800 0.053 0.000 1.091 33 F CA -0.233 57.818 58.000 0.085 0.000 1.300 33 F CB 0.310 39.382 39.000 0.120 0.000 1.071 33 F HN -0.101 nan 8.300 nan 0.000 0.578 34 E N 1.313 121.440 120.200 -0.122 0.000 2.106 34 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 34 E C 2.202 178.805 176.600 0.004 0.000 0.984 34 E CA 1.139 57.478 56.400 -0.101 0.000 0.806 34 E CB -0.236 29.351 29.700 -0.188 0.000 0.750 34 E HN 0.610 nan 8.360 nan 0.000 0.458 35 G N -0.179 108.630 108.800 0.016 0.000 3.044 35 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.223 35 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.223 35 G C 1.332 176.254 174.900 0.037 0.000 1.123 35 G CA 0.180 45.291 45.100 0.019 0.000 0.765 35 G HN 0.135 nan 8.290 nan 0.000 0.546 36 S N 0.856 116.591 115.700 0.059 0.000 2.362 36 S HA 0.149 4.619 4.470 -0.000 0.000 0.221 36 S C 2.753 177.387 174.600 0.056 0.000 1.032 36 S CA 1.462 59.696 58.200 0.057 0.000 0.973 36 S CB -0.326 62.915 63.200 0.069 0.000 0.849 36 S HN 0.423 nan 8.310 nan 0.000 0.465 37 A N 1.541 124.408 122.820 0.078 0.000 1.986 37 A HA -0.025 4.295 4.320 -0.000 0.000 0.220 37 A C 2.176 179.789 177.584 0.049 0.000 1.171 37 A CA 1.407 53.487 52.037 0.072 0.000 0.640 37 A CB -0.889 18.177 19.000 0.110 0.000 0.811 37 A HN 0.596 nan 8.150 nan 0.000 0.451 38 L N -1.210 120.038 121.223 0.042 0.000 2.191 38 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 38 L C 2.146 179.029 176.870 0.022 0.000 1.103 38 L CA 1.148 56.004 54.840 0.028 0.000 0.769 38 L CB -0.147 41.924 42.059 0.021 0.000 0.908 38 L HN 0.502 nan 8.230 nan 0.000 0.438 39 G N -1.720 107.094 108.800 0.023 0.000 3.324 39 G HA2 0.005 3.965 3.960 -0.000 0.000 0.251 39 G HA3 0.005 3.965 3.960 -0.000 0.000 0.251 39 G C 0.195 175.105 174.900 0.017 0.000 1.072 39 G CA -0.335 44.775 45.100 0.018 0.000 0.787 39 G HN -0.076 nan 8.290 nan 0.000 0.537 40 K N 1.882 122.294 120.400 0.019 0.000 2.294 40 K HA 0.322 4.642 4.320 -0.000 0.000 0.288 40 K C 0.150 176.757 176.600 0.012 0.000 1.072 40 K CA 0.468 56.765 56.287 0.017 0.000 0.960 40 K CB 0.303 32.815 32.500 0.021 0.000 1.043 40 K HN 0.424 nan 8.250 nan 0.000 0.455 41 Q N 1.429 121.234 119.800 0.009 0.000 2.707 41 Q HA 0.598 4.938 4.340 -0.000 0.000 0.307 41 Q C -0.941 175.061 176.000 0.003 0.000 0.934 41 Q CA -0.924 54.882 55.803 0.005 0.000 0.753 41 Q CB 2.162 30.902 28.738 0.004 0.000 1.478 41 Q HN 0.332 nan 8.270 nan 0.000 0.458 42 L N -0.456 120.767 121.223 -0.000 0.000 2.933 42 L HA 0.352 4.691 4.340 -0.000 0.000 0.271 42 L C -1.103 175.764 176.870 -0.005 0.000 1.071 42 L CA -0.314 54.526 54.840 -0.001 0.000 0.938 42 L CB 2.306 44.364 42.059 -0.001 0.000 1.534 42 L HN 0.727 nan 8.230 nan 0.000 0.396 43 N N -0.297 118.400 118.700 -0.005 0.000 2.200 43 N HA 0.144 4.883 4.740 -0.000 0.000 0.224 43 N C 0.970 176.474 175.510 -0.011 0.000 1.179 43 N CA -0.102 52.943 53.050 -0.008 0.000 0.877 43 N CB 0.423 38.907 38.487 -0.005 0.000 1.072 43 N HN 0.387 nan 8.380 nan 0.000 0.519 44 L N -0.537 120.679 121.223 -0.012 0.000 2.091 44 L HA -0.163 4.177 4.340 -0.000 0.000 0.246 44 L C 0.027 176.884 176.870 -0.023 0.000 1.105 44 L CA 1.386 56.217 54.840 -0.014 0.000 0.840 44 L CB -1.481 40.570 42.059 -0.013 0.000 0.938 44 L HN -0.007 nan 8.230 nan 0.000 0.443 45 K N -2.905 117.472 120.400 -0.038 0.000 10.345 45 K HA 0.096 4.416 4.320 -0.000 0.000 1.118 45 K C -0.457 176.090 176.600 -0.089 0.000 2.553 45 K CA 0.733 56.985 56.287 -0.058 0.000 0.997 45 K CB -1.197 31.273 32.500 -0.050 0.000 1.478 45 K HN 0.299 nan 8.250 nan 0.000 0.425 46 L N 1.955 123.095 121.223 -0.138 0.000 2.910 46 L HA 0.269 4.608 4.340 -0.000 0.000 0.252 46 L C 0.805 177.484 176.870 -0.318 0.000 1.195 46 L CA 0.602 55.293 54.840 -0.248 0.000 1.003 46 L CB -0.642 41.257 42.059 -0.267 0.000 1.328 46 L HN 0.563 nan 8.230 nan 0.000 0.540 47 L N -1.570 119.550 121.223 -0.172 0.000 2.515 47 L HA 0.105 4.445 4.340 -0.000 0.000 0.202 47 L C 1.567 178.439 176.870 0.004 0.000 1.056 47 L CA 0.325 55.098 54.840 -0.112 0.000 0.847 47 L CB 0.108 42.128 42.059 -0.065 0.000 1.131 47 L HN 0.077 nan 8.230 nan 0.000 0.484 48 D N 0.961 121.370 120.400 0.015 0.000 2.178 48 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 48 D C 1.765 178.132 176.300 0.111 0.000 0.980 48 D CA 1.257 55.291 54.000 0.056 0.000 0.842 48 D CB -0.084 40.735 40.800 0.032 0.000 0.948 48 D HN 0.375 nan 8.370 nan 0.000 0.472 49 N N 0.249 119.030 118.700 0.136 0.000 2.149 49 N HA -0.229 4.511 4.740 -0.000 0.000 0.188 49 N C 1.314 177.078 175.510 0.423 0.000 1.019 49 N CA 1.048 54.245 53.050 0.245 0.000 0.857 49 N CB -1.097 37.536 38.487 0.245 0.000 0.997 49 N HN 0.496 nan 8.380 nan 0.000 0.426 50 W N 0.865 122.165 121.300 0.000 0.000 2.937 50 W HA -0.038 4.622 4.660 -0.000 0.000 0.245 50 W C 1.186 177.712 176.519 0.012 0.000 1.306 50 W CA 0.349 57.695 57.345 0.001 0.000 1.470 50 W CB 0.114 29.570 29.460 -0.006 0.000 1.132 50 W HN 0.260 nan 8.180 nan 0.000 0.675 51 D N 0.016 120.539 120.400 0.204 0.000 2.106 51 D HA -0.206 4.434 4.640 -0.000 0.000 0.203 51 D C 2.387 178.731 176.300 0.072 0.000 0.977 51 D CA 2.404 56.469 54.000 0.108 0.000 0.844 51 D CB -0.290 40.565 40.800 0.091 0.000 1.002 51 D HN -0.105 nan 8.370 nan 0.000 0.461 52 S N -0.149 115.600 115.700 0.082 0.000 2.369 52 S HA -0.219 4.250 4.470 -0.000 0.000 0.225 52 S C 2.235 176.855 174.600 0.033 0.000 1.043 52 S CA 1.937 60.172 58.200 0.059 0.000 1.074 52 S CB -1.141 62.101 63.200 0.070 0.000 0.962 52 S HN 0.176 nan 8.310 nan 0.000 0.433 53 V N 2.078 122.002 119.914 0.015 0.000 2.392 53 V HA -0.160 3.959 4.120 -0.000 0.000 0.249 53 V C 2.925 178.958 176.094 -0.101 0.000 1.059 53 V CA 2.304 64.550 62.300 -0.090 0.000 1.051 53 V CB -1.562 30.109 31.823 -0.254 0.000 0.658 53 V HN 0.665 nan 8.190 nan 0.000 0.455 54 T N 0.047 114.543 114.554 -0.096 0.000 2.737 54 T HA -0.183 4.167 4.350 -0.000 0.000 0.265 54 T C 2.164 176.892 174.700 0.046 0.000 1.038 54 T CA 1.927 64.014 62.100 -0.021 0.000 1.144 54 T CB -0.335 68.519 68.868 -0.023 0.000 0.866 54 T HN 0.719 nan 8.240 nan 0.000 0.434 55 S N 1.134 116.848 115.700 0.023 0.000 2.368 55 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 55 S C 2.133 176.739 174.600 0.010 0.000 1.030 55 S CA 1.823 60.031 58.200 0.012 0.000 0.999 55 S CB -1.024 62.183 63.200 0.012 0.000 0.844 55 S HN 0.450 nan 8.310 nan 0.000 0.459 56 T N 1.151 115.721 114.554 0.026 0.000 2.951 56 T HA 0.090 4.440 4.350 -0.000 0.000 0.268 56 T C 1.239 175.976 174.700 0.063 0.000 1.073 56 T CA 1.137 63.254 62.100 0.029 0.000 1.134 56 T CB -0.459 68.424 68.868 0.026 0.000 0.884 56 T HN 0.498 nan 8.240 nan 0.000 0.479 57 F N 2.151 122.048 119.950 -0.089 0.000 2.234 57 F HA 0.029 4.556 4.527 -0.000 0.000 0.296 57 F C 2.571 178.328 175.800 -0.072 0.000 1.089 57 F CA 0.998 58.942 58.000 -0.093 0.000 1.343 57 F CB -0.752 38.168 39.000 -0.134 0.000 1.040 57 F HN 0.140 nan 8.300 nan 0.000 0.498 58 S N 0.580 116.158 115.700 -0.204 0.000 2.374 58 S HA -0.269 4.201 4.470 -0.000 0.000 0.227 58 S C 1.745 176.236 174.600 -0.181 0.000 1.037 58 S CA 1.478 59.539 58.200 -0.232 0.000 1.024 58 S CB -0.711 62.423 63.200 -0.111 0.000 0.861 58 S HN 0.491 nan 8.310 nan 0.000 0.456 59 K N 0.708 121.046 120.400 -0.105 0.000 2.743 59 K HA 0.267 4.587 4.320 -0.000 0.000 0.219 59 K C 0.934 177.489 176.600 -0.076 0.000 1.003 59 K CA 0.080 56.324 56.287 -0.073 0.000 1.156 59 K CB -0.156 32.323 32.500 -0.034 0.000 0.932 59 K HN 0.439 nan 8.250 nan 0.000 0.490 60 L N -0.461 120.683 121.223 -0.132 0.000 2.435 60 L HA 0.066 4.405 4.340 -0.000 0.000 0.195 60 L C 2.422 179.207 176.870 -0.142 0.000 1.072 60 L CA 0.110 54.878 54.840 -0.119 0.000 0.833 60 L CB -0.248 41.737 42.059 -0.123 0.000 1.081 60 L HN 0.161 nan 8.230 nan 0.000 0.485 61 R N 1.399 121.771 120.500 -0.213 0.000 2.103 61 R HA -0.244 4.096 4.340 -0.000 0.000 0.242 61 R C 1.821 178.047 176.300 -0.124 0.000 1.142 61 R CA 2.255 58.245 56.100 -0.184 0.000 0.960 61 R CB -0.516 29.640 30.300 -0.241 0.000 0.858 61 R HN 0.445 nan 8.270 nan 0.000 0.439 62 E N 0.924 121.059 120.200 -0.109 0.000 2.031 62 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 62 E C 1.816 178.381 176.600 -0.059 0.000 0.994 62 E CA 1.193 57.547 56.400 -0.077 0.000 0.800 62 E CB -0.476 29.184 29.700 -0.066 0.000 0.752 62 E HN 0.361 nan 8.360 nan 0.000 0.447 63 Q N -0.167 119.601 119.800 -0.053 0.000 2.392 63 Q HA 0.245 4.585 4.340 -0.000 0.000 0.203 63 Q C 2.156 178.134 176.000 -0.037 0.000 0.917 63 Q CA 0.152 55.933 55.803 -0.037 0.000 0.939 63 Q CB 0.242 28.963 28.738 -0.027 0.000 1.063 63 Q HN 0.355 nan 8.270 nan 0.000 0.516 64 L N -0.335 120.857 121.223 -0.053 0.000 1.994 64 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 64 L C 2.218 179.054 176.870 -0.058 0.000 1.071 64 L CA 1.297 56.104 54.840 -0.056 0.000 0.745 64 L CB -1.091 40.923 42.059 -0.075 0.000 0.892 64 L HN 0.286 nan 8.230 nan 0.000 0.431 65 G N 1.119 109.880 108.800 -0.065 0.000 2.863 65 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.248 65 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.248 65 G C -0.599 174.274 174.900 -0.046 0.000 1.155 65 G CA 1.634 46.698 45.100 -0.060 0.000 0.752 65 G HN 0.348 nan 8.290 nan 0.000 0.666 66 P HA 0.079 nan 4.420 nan 0.000 0.221 66 P C 2.063 179.362 177.300 -0.001 0.000 1.155 66 P CA 0.995 64.087 63.100 -0.015 0.000 0.812 66 P CB -0.120 31.574 31.700 -0.010 0.000 0.801 67 V N 0.531 120.446 119.914 0.001 0.000 2.427 67 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 67 V C 2.587 178.701 176.094 0.034 0.000 1.051 67 V CA 2.415 64.732 62.300 0.029 0.000 1.048 67 V CB -1.883 29.955 31.823 0.025 0.000 0.666 67 V HN 0.172 nan 8.190 nan 0.000 0.456 68 T N -0.348 114.192 114.554 -0.024 0.000 2.720 68 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 68 T C 1.627 176.272 174.700 -0.091 0.000 1.037 68 T CA 1.450 63.496 62.100 -0.089 0.000 1.144 68 T CB -0.263 68.528 68.868 -0.127 0.000 0.864 68 T HN 0.556 nan 8.240 nan 0.000 0.444 69 Q N -0.028 119.748 119.800 -0.040 0.000 2.373 69 Q HA 0.142 4.482 4.340 -0.000 0.000 0.206 69 Q C 1.742 177.788 176.000 0.077 0.000 0.942 69 Q CA 0.283 56.088 55.803 0.002 0.000 0.953 69 Q CB 0.280 29.016 28.738 -0.004 0.000 1.022 69 Q HN 0.575 nan 8.270 nan 0.000 0.502 70 E N -0.444 119.823 120.200 0.111 0.000 2.476 70 E HA 0.034 4.384 4.350 -0.000 0.000 0.193 70 E C -0.031 176.707 176.600 0.230 0.000 0.966 70 E CA -0.171 56.308 56.400 0.132 0.000 1.114 70 E CB 0.417 30.169 29.700 0.087 0.000 1.151 70 E HN 0.132 nan 8.360 nan 0.000 0.487 71 F N 1.363 121.379 119.950 0.109 0.000 2.798 71 F HA 0.087 4.614 4.527 -0.000 0.000 0.324 71 F C 0.317 176.305 175.800 0.314 0.000 1.210 71 F CA 0.246 58.336 58.000 0.149 0.000 1.379 71 F CB -0.589 38.473 39.000 0.104 0.000 1.368 71 F HN 0.240 nan 8.300 nan 0.000 0.565 72 W N -0.354 121.079 121.300 0.222 0.000 4.386 72 W HA -0.066 4.594 4.660 -0.000 0.000 0.195 72 W C 1.911 178.490 176.519 0.101 0.000 1.368 72 W CA 0.554 57.977 57.345 0.130 0.000 2.422 72 W CB -0.278 29.223 29.460 0.069 0.000 1.149 72 W HN 0.115 nan 8.180 nan 0.000 0.805 73 D N 1.292 121.858 120.400 0.276 0.000 2.200 73 D HA -0.365 4.275 4.640 -0.000 0.000 0.192 73 D C 1.438 177.776 176.300 0.064 0.000 1.008 73 D CA 2.488 56.563 54.000 0.125 0.000 0.872 73 D CB -0.583 40.291 40.800 0.123 0.000 0.923 73 D HN 0.033 nan 8.370 nan 0.000 0.447 74 N N -0.876 117.870 118.700 0.076 0.000 2.223 74 N HA -0.107 4.633 4.740 -0.000 0.000 0.185 74 N C 1.451 176.961 175.510 0.001 0.000 1.016 74 N CA 0.768 53.815 53.050 -0.005 0.000 0.863 74 N CB -0.172 38.252 38.487 -0.106 0.000 0.983 74 N HN 0.280 nan 8.380 nan 0.000 0.429 75 L N -0.003 121.261 121.223 0.069 0.000 2.616 75 L HA 0.204 4.544 4.340 -0.000 0.000 0.229 75 L C 1.668 178.526 176.870 -0.020 0.000 1.110 75 L CA 0.598 55.476 54.840 0.064 0.000 0.884 75 L CB -0.475 41.698 42.059 0.189 0.000 1.115 75 L HN 0.255 nan 8.230 nan 0.000 0.481 76 E N 1.401 121.569 120.200 -0.053 0.000 2.106 76 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 76 E C 1.686 178.260 176.600 -0.044 0.000 0.984 76 E CA 1.039 57.396 56.400 -0.072 0.000 0.806 76 E CB 0.282 29.933 29.700 -0.082 0.000 0.750 76 E HN 0.599 nan 8.360 nan 0.000 0.458 77 K N 0.439 120.820 120.400 -0.030 0.000 2.504 77 K HA -0.042 4.278 4.320 -0.000 0.000 0.195 77 K C 1.861 178.446 176.600 -0.024 0.000 1.036 77 K CA 0.869 57.141 56.287 -0.026 0.000 0.984 77 K CB 0.149 32.634 32.500 -0.025 0.000 0.788 77 K HN 0.001 nan 8.250 nan 0.000 0.488 78 E N 1.191 121.379 120.200 -0.021 0.000 2.030 78 E HA -0.117 4.233 4.350 -0.000 0.000 0.189 78 E C 1.734 178.322 176.600 -0.020 0.000 0.974 78 E CA 1.122 57.513 56.400 -0.015 0.000 0.807 78 E CB -0.039 29.662 29.700 0.002 0.000 0.771 78 E HN 0.260 nan 8.360 nan 0.000 0.451 79 T N 0.757 115.293 114.554 -0.030 0.000 2.833 79 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 79 T C 1.702 176.380 174.700 -0.036 0.000 1.054 79 T CA 1.468 63.545 62.100 -0.038 0.000 1.135 79 T CB -0.170 68.663 68.868 -0.058 0.000 0.869 79 T HN 0.232 nan 8.240 nan 0.000 0.466 80 E N -0.298 119.880 120.200 -0.036 0.000 2.150 80 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 80 E C 2.193 178.778 176.600 -0.025 0.000 0.985 80 E CA 1.051 57.432 56.400 -0.031 0.000 0.814 80 E CB -0.440 29.242 29.700 -0.030 0.000 0.752 80 E HN 0.589 nan 8.360 nan 0.000 0.466 81 G N 2.074 110.860 108.800 -0.023 0.000 2.464 81 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.214 81 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.214 81 G C 1.545 176.433 174.900 -0.019 0.000 1.218 81 G CA 0.954 46.042 45.100 -0.020 0.000 0.794 81 G HN 0.348 nan 8.290 nan 0.000 0.542 82 L N 1.833 123.044 121.223 -0.019 0.000 2.011 82 L HA -0.255 4.085 4.340 -0.000 0.000 0.225 82 L C 2.789 179.647 176.870 -0.021 0.000 1.084 82 L CA 3.190 58.019 54.840 -0.019 0.000 0.791 82 L CB -0.747 41.301 42.059 -0.019 0.000 0.898 82 L HN 0.470 nan 8.230 nan 0.000 0.440 83 R N -1.077 119.409 120.500 -0.023 0.000 2.280 83 R HA -0.101 4.239 4.340 -0.000 0.000 0.207 83 R C 1.871 178.159 176.300 -0.021 0.000 1.043 83 R CA 1.435 57.521 56.100 -0.023 0.000 1.006 83 R CB -0.424 29.861 30.300 -0.026 0.000 0.885 83 R HN 0.640 nan 8.270 nan 0.000 0.467 84 Q N 0.066 119.854 119.800 -0.020 0.000 2.324 84 Q HA 0.055 4.395 4.340 -0.000 0.000 0.207 84 Q C 1.411 177.401 176.000 -0.018 0.000 0.928 84 Q CA 0.351 56.144 55.803 -0.018 0.000 0.890 84 Q CB 0.503 29.231 28.738 -0.017 0.000 1.001 84 Q HN 0.311 nan 8.270 nan 0.000 0.517 85 E N 0.685 120.875 120.200 -0.018 0.000 2.418 85 E HA -0.099 4.251 4.350 -0.000 0.000 0.197 85 E C 1.728 178.317 176.600 -0.019 0.000 1.026 85 E CA 0.550 56.940 56.400 -0.017 0.000 0.862 85 E CB 0.004 29.694 29.700 -0.017 0.000 0.799 85 E HN 0.431 nan 8.360 nan 0.000 0.518 86 M N 0.326 119.914 119.600 -0.019 0.000 2.089 86 M HA -0.225 4.255 4.480 -0.000 0.000 0.257 86 M C 2.256 178.543 176.300 -0.021 0.000 1.071 86 M CA 1.572 56.860 55.300 -0.020 0.000 1.096 86 M CB -0.174 32.414 32.600 -0.020 0.000 1.330 86 M HN -0.048 nan 8.290 nan 0.000 0.403 87 S N -0.441 115.247 115.700 -0.020 0.000 2.428 87 S HA -0.060 4.410 4.470 -0.000 0.000 0.230 87 S C 1.792 176.380 174.600 -0.021 0.000 1.014 87 S CA 0.772 58.960 58.200 -0.020 0.000 0.957 87 S CB -0.047 63.142 63.200 -0.018 0.000 0.784 87 S HN 0.295 nan 8.310 nan 0.000 0.499 88 K N 1.412 121.800 120.400 -0.020 0.000 2.044 88 K HA 0.046 4.366 4.320 -0.000 0.000 0.204 88 K C 1.599 178.185 176.600 -0.023 0.000 1.049 88 K CA 1.014 57.289 56.287 -0.020 0.000 0.945 88 K CB -0.695 31.794 32.500 -0.018 0.000 0.724 88 K HN 0.187 nan 8.250 nan 0.000 0.440 89 D N 1.014 121.400 120.400 -0.024 0.000 2.178 89 D HA -0.059 4.581 4.640 -0.000 0.000 0.201 89 D C 1.881 178.162 176.300 -0.033 0.000 0.980 89 D CA 0.551 54.535 54.000 -0.027 0.000 0.842 89 D CB -0.018 40.767 40.800 -0.026 0.000 0.948 89 D HN 0.038 nan 8.370 nan 0.000 0.472 90 L N 0.469 121.673 121.223 -0.032 0.000 2.191 90 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 90 L C 2.189 179.036 176.870 -0.038 0.000 1.103 90 L CA 1.189 56.008 54.840 -0.036 0.000 0.769 90 L CB -0.374 41.666 42.059 -0.031 0.000 0.908 90 L HN 0.214 nan 8.230 nan 0.000 0.438 91 E N -0.753 119.427 120.200 -0.033 0.000 2.276 91 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 91 E C 1.868 178.447 176.600 -0.035 0.000 0.983 91 E CA 0.135 56.515 56.400 -0.033 0.000 0.861 91 E CB -0.181 29.503 29.700 -0.026 0.000 0.817 91 E HN 0.388 nan 8.360 nan 0.000 0.485 92 E N 1.493 121.672 120.200 -0.034 0.000 2.077 92 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 92 E C 2.345 178.919 176.600 -0.044 0.000 0.989 92 E CA 2.039 58.419 56.400 -0.034 0.000 0.800 92 E CB 0.177 29.859 29.700 -0.029 0.000 0.746 92 E HN 0.331 nan 8.360 nan 0.000 0.452 93 V N -0.536 119.346 119.914 -0.054 0.000 2.548 93 V HA -0.075 4.045 4.120 -0.000 0.000 0.249 93 V C 2.391 178.429 176.094 -0.093 0.000 1.055 93 V CA 1.336 63.592 62.300 -0.074 0.000 1.065 93 V CB -0.430 31.347 31.823 -0.076 0.000 0.681 93 V HN 0.005 nan 8.190 nan 0.000 0.462 94 K N 1.849 122.202 120.400 -0.079 0.000 2.057 94 K HA -0.009 4.311 4.320 -0.000 0.000 0.207 94 K C 2.106 178.662 176.600 -0.073 0.000 1.049 94 K CA 1.956 58.195 56.287 -0.080 0.000 0.931 94 K CB -0.885 31.579 32.500 -0.060 0.000 0.714 94 K HN 0.611 nan 8.250 nan 0.000 0.440 95 A N 0.357 123.144 122.820 -0.055 0.000 2.259 95 A HA -0.102 4.218 4.320 -0.000 0.000 0.212 95 A C 1.753 179.311 177.584 -0.043 0.000 1.178 95 A CA 1.400 53.413 52.037 -0.041 0.000 0.734 95 A CB -0.115 18.867 19.000 -0.031 0.000 0.774 95 A HN 0.182 nan 8.150 nan 0.000 0.481 96 K N -1.804 118.555 120.400 -0.068 0.000 2.344 96 K HA 0.245 4.565 4.320 -0.000 0.000 0.200 96 K C 1.669 178.182 176.600 -0.146 0.000 1.132 96 K CA 0.632 56.873 56.287 -0.077 0.000 0.935 96 K CB -0.352 32.101 32.500 -0.078 0.000 1.089 96 K HN 0.098 nan 8.250 nan 0.000 0.496 97 V N 1.368 121.148 119.914 -0.224 0.000 2.222 97 V HA -0.366 3.754 4.120 -0.000 0.000 0.252 97 V C 2.376 178.300 176.094 -0.284 0.000 1.060 97 V CA 2.434 64.508 62.300 -0.377 0.000 1.027 97 V CB -0.375 31.276 31.823 -0.286 0.000 0.644 97 V HN 0.400 nan 8.190 nan 0.000 0.448 98 Q N -0.573 119.168 119.800 -0.099 0.000 2.096 98 Q HA -0.086 4.254 4.340 -0.000 0.000 0.197 98 Q C -0.005 176.050 176.000 0.091 0.000 0.964 98 Q CA 1.507 57.316 55.803 0.010 0.000 0.838 98 Q CB -0.903 27.831 28.738 -0.007 0.000 0.906 98 Q HN 0.536 nan 8.270 nan 0.000 0.444 99 P HA -0.194 nan 4.420 nan 0.000 0.218 99 P C 0.551 177.950 177.300 0.165 0.000 1.146 99 P CA 1.058 64.210 63.100 0.086 0.000 0.813 99 P CB -0.319 31.411 31.700 0.051 0.000 0.778 100 Y N -0.268 120.026 120.300 -0.009 0.000 2.639 100 Y HA -0.021 4.529 4.550 -0.000 0.000 0.297 100 Y C 1.735 177.662 175.900 0.044 0.000 1.151 100 Y CA -0.321 57.789 58.100 0.017 0.000 1.335 100 Y CB -1.593 36.869 38.460 0.003 0.000 0.994 100 Y HN -0.171 nan 8.280 nan 0.000 0.548 101 L N 1.862 123.133 121.223 0.079 0.000 2.034 101 L HA -0.301 4.039 4.340 -0.000 0.000 0.217 101 L C 1.556 178.333 176.870 -0.154 0.000 1.077 101 L CA 2.518 57.300 54.840 -0.098 0.000 0.769 101 L CB -1.040 41.020 42.059 0.003 0.000 0.890 101 L HN 0.271 nan 8.230 nan 0.000 0.435 102 D N -0.750 119.604 120.400 -0.076 0.000 2.133 102 D HA -0.244 4.396 4.640 -0.000 0.000 0.195 102 D C 1.804 178.055 176.300 -0.082 0.000 0.997 102 D CA 1.500 55.463 54.000 -0.062 0.000 0.840 102 D CB -0.376 40.411 40.800 -0.022 0.000 0.947 102 D HN 0.718 nan 8.370 nan 0.000 0.452 103 D N -0.433 119.911 120.400 -0.093 0.000 2.084 103 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 103 D C 1.619 177.818 176.300 -0.168 0.000 0.985 103 D CA 0.837 54.788 54.000 -0.082 0.000 0.826 103 D CB -0.583 40.223 40.800 0.009 0.000 0.978 103 D HN 0.182 nan 8.370 nan 0.000 0.456 104 F N 0.477 120.132 119.950 -0.492 0.000 2.558 104 F HA 0.077 4.604 4.527 -0.000 0.000 0.298 104 F C 2.440 178.078 175.800 -0.270 0.000 1.119 104 F CA 0.588 58.320 58.000 -0.446 0.000 1.451 104 F CB 0.018 38.519 39.000 -0.832 0.000 1.091 104 F HN -0.008 nan 8.300 nan 0.000 0.563 105 Q N 0.395 120.072 119.800 -0.204 0.000 2.083 105 Q HA -0.193 4.147 4.340 -0.000 0.000 0.198 105 Q C 2.240 178.232 176.000 -0.013 0.000 0.969 105 Q CA 1.574 57.283 55.803 -0.157 0.000 0.838 105 Q CB -0.394 28.256 28.738 -0.146 0.000 0.900 105 Q HN 0.430 nan 8.270 nan 0.000 0.436 106 K N 1.151 121.517 120.400 -0.057 0.000 2.097 106 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 106 K C 1.889 178.454 176.600 -0.058 0.000 1.049 106 K CA 1.630 57.897 56.287 -0.034 0.000 0.933 106 K CB -0.206 32.269 32.500 -0.042 0.000 0.717 106 K HN -0.033 nan 8.250 nan 0.000 0.442 107 K N -0.038 120.264 120.400 -0.164 0.000 2.057 107 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 107 K C 1.959 178.503 176.600 -0.092 0.000 1.050 107 K CA 1.320 57.467 56.287 -0.233 0.000 0.935 107 K CB -0.386 31.773 32.500 -0.569 0.000 0.715 107 K HN 0.498 nan 8.250 nan 0.000 0.439 108 W N 2.089 123.238 121.300 -0.253 0.000 2.335 108 W HA -0.272 4.388 4.660 -0.000 0.000 0.311 108 W C 1.501 177.978 176.519 -0.070 0.000 1.213 108 W CA 1.721 58.992 57.345 -0.123 0.000 1.274 108 W CB -0.347 29.067 29.460 -0.078 0.000 1.148 108 W HN 0.248 nan 8.180 nan 0.000 0.498 109 Q N 0.108 120.039 119.800 0.220 0.000 2.124 109 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 109 Q C 2.000 178.000 176.000 -0.001 0.000 0.977 109 Q CA 1.777 57.627 55.803 0.079 0.000 0.850 109 Q CB -0.458 28.342 28.738 0.103 0.000 0.901 109 Q HN 0.394 nan 8.270 nan 0.000 0.429 110 E N -0.187 120.005 120.200 -0.013 0.000 2.516 110 E HA -0.120 4.230 4.350 -0.000 0.000 0.199 110 E C 1.181 177.743 176.600 -0.062 0.000 1.069 110 E CA 0.349 56.723 56.400 -0.043 0.000 0.876 110 E CB 0.320 29.987 29.700 -0.054 0.000 0.843 110 E HN 0.282 nan 8.360 nan 0.000 0.530 111 E N -0.808 119.359 120.200 -0.054 0.000 2.406 111 E HA 0.043 4.393 4.350 -0.000 0.000 0.204 111 E C 1.610 178.204 176.600 -0.010 0.000 0.820 111 E CA 0.192 56.560 56.400 -0.054 0.000 1.136 111 E CB 0.076 29.765 29.700 -0.017 0.000 1.129 111 E HN 0.129 nan 8.360 nan 0.000 0.530 112 M N 1.202 120.750 119.600 -0.086 0.000 2.299 112 M HA -0.008 4.472 4.480 -0.000 0.000 0.264 112 M C 1.672 177.926 176.300 -0.077 0.000 1.095 112 M CA 1.323 56.540 55.300 -0.140 0.000 1.165 112 M CB 0.308 32.602 32.600 -0.510 0.000 1.349 112 M HN -0.158 nan 8.290 nan 0.000 0.446 113 E N 0.242 120.391 120.200 -0.085 0.000 2.208 113 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 113 E C 1.723 178.309 176.600 -0.023 0.000 0.988 113 E CA 1.031 57.403 56.400 -0.045 0.000 0.828 113 E CB -0.237 29.444 29.700 -0.032 0.000 0.763 113 E HN 0.529 nan 8.360 nan 0.000 0.478 114 L N -0.282 120.922 121.223 -0.032 0.000 2.611 114 L HA 0.090 4.430 4.340 -0.000 0.000 0.229 114 L C 1.701 178.532 176.870 -0.064 0.000 1.137 114 L CA -0.021 54.790 54.840 -0.049 0.000 0.901 114 L CB -0.154 41.861 42.059 -0.073 0.000 1.098 114 L HN -0.009 nan 8.230 nan 0.000 0.456 115 Y N 1.560 121.812 120.300 -0.080 0.000 2.230 115 Y HA -0.101 4.449 4.550 -0.000 0.000 0.294 115 Y C 2.816 178.677 175.900 -0.064 0.000 1.120 115 Y CA 1.312 59.367 58.100 -0.075 0.000 1.129 115 Y CB 0.006 38.408 38.460 -0.097 0.000 1.040 115 Y HN 0.128 nan 8.280 nan 0.000 0.519 116 R N 0.895 121.477 120.500 0.137 0.000 2.152 116 R HA -0.211 4.129 4.340 -0.000 0.000 0.232 116 R C 1.952 178.271 176.300 0.033 0.000 1.117 116 R CA 1.672 57.805 56.100 0.055 0.000 0.981 116 R CB -0.978 29.323 30.300 0.003 0.000 0.870 116 R HN 0.526 nan 8.270 nan 0.000 0.451 117 Q N 1.629 121.440 119.800 0.019 0.000 2.181 117 Q HA -0.182 4.158 4.340 -0.000 0.000 0.205 117 Q C 1.226 177.227 176.000 0.002 0.000 0.980 117 Q CA 1.780 57.584 55.803 0.001 0.000 0.862 117 Q CB -0.066 28.664 28.738 -0.013 0.000 0.905 117 Q HN 0.511 nan 8.270 nan 0.000 0.429 118 K N 0.151 120.557 120.400 0.010 0.000 2.099 118 K HA 0.052 4.372 4.320 -0.000 0.000 0.203 118 K C 2.125 178.739 176.600 0.024 0.000 1.047 118 K CA 0.990 57.282 56.287 0.008 0.000 0.963 118 K CB 0.208 32.707 32.500 -0.002 0.000 0.759 118 K HN 0.015 nan 8.250 nan 0.000 0.451 119 V N 2.341 122.283 119.914 0.047 0.000 2.453 119 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 119 V C 2.098 178.202 176.094 0.017 0.000 1.048 119 V CA 1.581 63.905 62.300 0.039 0.000 1.049 119 V CB -0.413 31.442 31.823 0.053 0.000 0.672 119 V HN 0.291 nan 8.190 nan 0.000 0.457 120 E N 0.248 120.455 120.200 0.012 0.000 2.085 120 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 120 E C -0.115 176.485 176.600 0.001 0.000 0.994 120 E CA 1.896 58.297 56.400 0.003 0.000 0.801 120 E CB -0.944 28.756 29.700 -0.000 0.000 0.743 120 E HN 0.583 nan 8.360 nan 0.000 0.453 121 P HA -0.089 nan 4.420 nan 0.000 0.216 121 P C 1.709 179.010 177.300 0.003 0.000 1.156 121 P CA 0.903 64.003 63.100 0.001 0.000 0.855 121 P CB -0.075 31.624 31.700 -0.001 0.000 0.786 122 L N 0.300 121.526 121.223 0.005 0.000 2.079 122 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 122 L C 3.110 179.984 176.870 0.006 0.000 1.081 122 L CA 1.693 56.537 54.840 0.007 0.000 0.752 122 L CB -0.822 41.244 42.059 0.012 0.000 0.896 122 L HN -0.010 nan 8.230 nan 0.000 0.433 123 R N 0.611 121.114 120.500 0.005 0.000 2.103 123 R HA -0.194 4.146 4.340 -0.000 0.000 0.242 123 R C 2.149 178.450 176.300 0.001 0.000 1.142 123 R CA 1.680 57.781 56.100 0.002 0.000 0.960 123 R CB -0.771 29.528 30.300 -0.002 0.000 0.858 123 R HN 0.266 nan 8.270 nan 0.000 0.439 124 A N 1.167 123.988 122.820 0.001 0.000 1.935 124 A HA -0.014 4.306 4.320 -0.000 0.000 0.214 124 A C 1.883 179.469 177.584 0.003 0.000 1.178 124 A CA 0.830 52.867 52.037 0.001 0.000 0.640 124 A CB -0.112 18.888 19.000 0.001 0.000 0.825 124 A HN 0.457 nan 8.150 nan 0.000 0.447 125 E N -0.158 120.044 120.200 0.003 0.000 2.338 125 E HA -0.057 4.293 4.350 -0.000 0.000 0.197 125 E C 1.692 178.295 176.600 0.004 0.000 1.007 125 E CA 0.544 56.946 56.400 0.003 0.000 0.849 125 E CB -0.146 29.555 29.700 0.002 0.000 0.774 125 E HN 0.606 nan 8.360 nan 0.000 0.506 126 L N 0.803 122.029 121.223 0.005 0.000 2.084 126 L HA -0.165 4.175 4.340 -0.000 0.000 0.202 126 L C 2.907 179.781 176.870 0.006 0.000 1.074 126 L CA 1.060 55.903 54.840 0.006 0.000 0.757 126 L CB -0.533 41.529 42.059 0.005 0.000 0.918 126 L HN 0.127 nan 8.230 nan 0.000 0.444 127 Q N 0.201 120.004 119.800 0.005 0.000 2.061 127 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 127 Q C 1.646 177.652 176.000 0.010 0.000 0.984 127 Q CA 1.724 57.530 55.803 0.006 0.000 0.846 127 Q CB -0.267 28.473 28.738 0.003 0.000 0.902 127 Q HN 0.413 nan 8.270 nan 0.000 0.421 128 E N 0.108 120.314 120.200 0.009 0.000 2.285 128 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 128 E C 1.894 178.502 176.600 0.014 0.000 0.997 128 E CA 1.013 57.420 56.400 0.011 0.000 0.845 128 E CB 0.131 29.835 29.700 0.007 0.000 0.782 128 E HN 0.624 nan 8.360 nan 0.000 0.491 129 G N 0.770 109.578 108.800 0.012 0.000 2.510 129 G HA2 0.017 3.977 3.960 -0.000 0.000 0.212 129 G HA3 0.017 3.977 3.960 -0.000 0.000 0.212 129 G C 1.630 176.542 174.900 0.019 0.000 1.151 129 G CA 0.481 45.589 45.100 0.013 0.000 0.817 129 G HN 0.309 nan 8.290 nan 0.000 0.534 130 A N 0.951 123.783 122.820 0.019 0.000 2.178 130 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 130 A C 2.293 179.898 177.584 0.036 0.000 1.157 130 A CA 1.000 53.050 52.037 0.022 0.000 0.689 130 A CB -0.340 18.668 19.000 0.014 0.000 0.787 130 A HN 0.353 nan 8.150 nan 0.000 0.465 131 R N -0.677 119.852 120.500 0.048 0.000 2.120 131 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 131 R C 2.304 178.698 176.300 0.157 0.000 1.123 131 R CA 1.355 57.509 56.100 0.090 0.000 0.975 131 R CB -0.298 30.055 30.300 0.089 0.000 0.866 131 R HN 0.717 nan 8.270 nan 0.000 0.446 132 Q N 1.015 120.872 119.800 0.096 0.000 2.224 132 Q HA -0.131 4.209 4.340 -0.000 0.000 0.203 132 Q C 1.212 177.265 176.000 0.089 0.000 0.970 132 Q CA 1.271 57.122 55.803 0.080 0.000 0.865 132 Q CB 0.296 29.049 28.738 0.027 0.000 0.922 132 Q HN 0.164 nan 8.270 nan 0.000 0.445 133 K N 0.079 120.518 120.400 0.065 0.000 2.323 133 K HA 0.100 4.420 4.320 -0.000 0.000 0.197 133 K C 2.184 178.806 176.600 0.036 0.000 1.043 133 K CA 0.052 56.366 56.287 0.045 0.000 0.997 133 K CB 0.117 32.633 32.500 0.026 0.000 0.807 133 K HN 0.235 nan 8.250 nan 0.000 0.497 134 L N 0.647 121.888 121.223 0.031 0.000 2.046 134 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 134 L C 2.458 179.283 176.870 -0.076 0.000 1.077 134 L CA 1.264 56.090 54.840 -0.024 0.000 0.747 134 L CB -0.502 41.532 42.059 -0.041 0.000 0.896 134 L HN 0.305 nan 8.230 nan 0.000 0.432 135 H N -0.133 118.935 119.070 -0.002 0.000 2.421 135 H HA -0.194 4.362 4.556 -0.000 0.000 0.298 135 H C 2.157 177.484 175.328 -0.002 0.000 1.087 135 H CA 1.775 57.822 56.048 -0.002 0.000 1.330 135 H CB 0.081 29.841 29.762 -0.002 0.000 1.388 135 H HN 0.534 nan 8.280 nan 0.000 0.526 136 E N 0.970 121.226 120.200 0.093 0.000 2.265 136 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 136 E C 1.881 178.493 176.600 0.020 0.000 0.996 136 E CA 0.803 57.232 56.400 0.048 0.000 0.832 136 E CB -0.193 29.530 29.700 0.037 0.000 0.756 136 E HN 0.387 nan 8.360 nan 0.000 0.491 137 L N -0.099 121.125 121.223 0.002 0.000 2.189 137 L HA 0.038 4.378 4.340 -0.000 0.000 0.199 137 L C 2.939 179.793 176.870 -0.026 0.000 1.074 137 L CA 0.910 55.742 54.840 -0.013 0.000 0.783 137 L CB -0.553 41.494 42.059 -0.021 0.000 0.955 137 L HN 0.190 nan 8.230 nan 0.000 0.460 138 Q N 0.853 120.619 119.800 -0.057 0.000 2.181 138 Q HA -0.216 4.124 4.340 -0.000 0.000 0.205 138 Q C 0.760 176.733 176.000 -0.045 0.000 0.980 138 Q CA 1.584 57.339 55.803 -0.081 0.000 0.862 138 Q CB 0.276 28.906 28.738 -0.180 0.000 0.905 138 Q HN 0.426 nan 8.270 nan 0.000 0.429 139 E N -1.087 119.106 120.200 -0.011 0.000 2.585 139 E HA 0.066 4.416 4.350 -0.000 0.000 0.206 139 E C 0.258 176.868 176.600 0.017 0.000 1.007 139 E CA -0.154 56.258 56.400 0.020 0.000 1.028 139 E CB 0.745 30.485 29.700 0.068 0.000 1.087 139 E HN 0.043 nan 8.360 nan 0.000 0.455 140 K N -0.033 120.371 120.400 0.006 0.000 2.353 140 K HA 0.145 4.465 4.320 -0.000 0.000 0.206 140 K C 1.695 178.293 176.600 -0.002 0.000 1.191 140 K CA 0.093 56.383 56.287 0.004 0.000 0.897 140 K CB -0.126 32.377 32.500 0.005 0.000 1.283 140 K HN 0.064 nan 8.250 nan 0.000 0.477 141 L N 1.061 122.279 121.223 -0.007 0.000 1.990 141 L HA -0.141 4.199 4.340 -0.000 0.000 0.213 141 L C 1.879 178.743 176.870 -0.010 0.000 1.072 141 L CA 2.892 57.726 54.840 -0.010 0.000 0.755 141 L CB -2.132 39.920 42.059 -0.013 0.000 0.889 141 L HN 0.264 nan 8.230 nan 0.000 0.432 142 S N 1.510 117.204 115.700 -0.010 0.000 2.368 142 S HA 0.012 4.482 4.470 -0.000 0.000 0.224 142 S C 0.085 174.680 174.600 -0.007 0.000 1.029 142 S CA 0.835 59.029 58.200 -0.009 0.000 0.988 142 S CB -1.948 61.246 63.200 -0.010 0.000 0.838 142 S HN 0.502 nan 8.310 nan 0.000 0.462 143 P HA 0.078 nan 4.420 nan 0.000 0.229 143 P C 1.521 178.818 177.300 -0.005 0.000 1.160 143 P CA 0.553 63.651 63.100 -0.003 0.000 0.777 143 P CB -0.200 31.500 31.700 0.001 0.000 0.814 144 L N -0.374 120.845 121.223 -0.006 0.000 1.988 144 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 144 L C 2.839 179.700 176.870 -0.014 0.000 1.071 144 L CA 1.750 56.584 54.840 -0.009 0.000 0.744 144 L CB -2.149 39.905 42.059 -0.008 0.000 0.893 144 L HN 0.037 nan 8.230 nan 0.000 0.433 145 G N 0.392 109.183 108.800 -0.014 0.000 2.869 145 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.236 145 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.236 145 G C 1.380 176.268 174.900 -0.020 0.000 1.134 145 G CA 1.340 46.430 45.100 -0.017 0.000 0.748 145 G HN 0.382 nan 8.290 nan 0.000 0.644 146 E N 0.150 120.340 120.200 -0.017 0.000 2.333 146 E HA -0.074 4.276 4.350 -0.000 0.000 0.198 146 E C 2.343 178.930 176.600 -0.022 0.000 1.007 146 E CA 1.216 57.606 56.400 -0.017 0.000 0.845 146 E CB 0.037 29.729 29.700 -0.012 0.000 0.766 146 E HN 0.569 nan 8.360 nan 0.000 0.507 147 E N -0.766 119.418 120.200 -0.026 0.000 2.290 147 E HA 0.180 4.530 4.350 -0.000 0.000 0.199 147 E C 1.875 178.444 176.600 -0.051 0.000 0.912 147 E CA 0.089 56.468 56.400 -0.034 0.000 0.924 147 E CB 0.059 29.744 29.700 -0.026 0.000 0.901 147 E HN 0.078 nan 8.360 nan 0.000 0.487 148 M N 0.754 120.326 119.600 -0.046 0.000 2.202 148 M HA -0.199 4.281 4.480 -0.000 0.000 0.262 148 M C 2.108 178.366 176.300 -0.071 0.000 1.063 148 M CA 1.666 56.932 55.300 -0.056 0.000 1.097 148 M CB -0.300 32.280 32.600 -0.035 0.000 1.382 148 M HN 0.073 nan 8.290 nan 0.000 0.413 149 R N -0.565 119.902 120.500 -0.055 0.000 2.115 149 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 149 R C 1.582 177.840 176.300 -0.070 0.000 1.111 149 R CA 1.574 57.643 56.100 -0.052 0.000 0.976 149 R CB -0.542 29.738 30.300 -0.033 0.000 0.870 149 R HN 0.249 nan 8.270 nan 0.000 0.445 150 D N 0.919 121.272 120.400 -0.078 0.000 2.213 150 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 150 D C 1.575 177.772 176.300 -0.173 0.000 0.961 150 D CA 0.454 54.402 54.000 -0.087 0.000 0.853 150 D CB -0.045 40.720 40.800 -0.059 0.000 0.967 150 D HN 0.113 nan 8.370 nan 0.000 0.496 151 R N 0.411 120.777 120.500 -0.224 0.000 2.369 151 R HA 0.033 4.373 4.340 -0.000 0.000 0.200 151 R C 1.165 177.062 176.300 -0.672 0.000 1.046 151 R CA 0.411 56.252 56.100 -0.433 0.000 1.057 151 R CB 0.017 30.178 30.300 -0.230 0.000 0.888 151 R HN 0.056 nan 8.270 nan 0.000 0.474 152 A N -0.226 122.380 122.820 -0.357 0.000 2.115 152 A HA 0.062 4.382 4.320 -0.000 0.000 0.211 152 A C 2.008 179.569 177.584 -0.037 0.000 1.169 152 A CA 0.208 52.139 52.037 -0.176 0.000 0.787 152 A CB 0.131 19.095 19.000 -0.060 0.000 0.858 152 A HN 0.075 nan 8.150 nan 0.000 0.474 153 R N -0.961 119.498 120.500 -0.069 0.000 2.215 153 R HA 0.349 4.689 4.340 -0.000 0.000 0.190 153 R C 2.099 178.464 176.300 0.109 0.000 0.968 153 R CA 1.226 57.358 56.100 0.052 0.000 1.122 153 R CB -1.160 29.144 30.300 0.006 0.000 1.151 153 R HN 0.269 nan 8.270 nan 0.000 0.582 154 A N 0.165 123.008 122.820 0.038 0.000 1.969 154 A HA -0.297 4.023 4.320 -0.000 0.000 0.223 154 A C 1.160 178.819 177.584 0.124 0.000 1.218 154 A CA 2.906 54.986 52.037 0.071 0.000 0.667 154 A CB -0.546 18.463 19.000 0.014 0.000 0.826 154 A HN 0.852 nan 8.150 nan 0.000 0.472 155 H N -5.627 113.445 119.070 0.003 0.000 4.051 155 H HA -0.115 4.440 4.556 -0.000 0.000 0.134 155 H C -0.839 174.491 175.328 0.004 0.000 0.663 155 H CA 0.352 56.402 56.048 0.003 0.000 1.188 155 H CB -1.047 28.717 29.762 0.003 0.000 0.624 155 H HN 0.488 nan 8.280 nan 0.000 0.639 156 V N 2.799 122.768 119.914 0.091 0.000 2.501 156 V HA 0.357 4.477 4.120 -0.000 0.000 0.277 156 V C 0.129 176.237 176.094 0.023 0.000 1.004 156 V CA -0.034 62.283 62.300 0.030 0.000 0.862 156 V CB 1.157 33.017 31.823 0.062 0.000 1.035 156 V HN 0.604 nan 8.190 nan 0.000 0.448 157 D N 2.984 123.387 120.400 0.005 0.000 9.143 157 D HA -0.191 4.449 4.640 -0.000 0.000 0.348 157 D C 0.900 177.210 176.300 0.018 0.000 2.867 157 D CA 0.931 54.937 54.000 0.010 0.000 2.085 157 D CB 0.280 41.087 40.800 0.012 0.000 1.165 157 D HN 0.753 nan 8.370 nan 0.000 1.153 158 A N 0.233 123.064 122.820 0.020 0.000 2.308 158 A HA 0.386 4.706 4.320 -0.000 0.000 0.217 158 A C 1.368 178.967 177.584 0.026 0.000 1.216 158 A CA 0.895 52.946 52.037 0.023 0.000 0.864 158 A CB 0.092 19.106 19.000 0.024 0.000 0.902 158 A HN 0.729 nan 8.150 nan 0.000 0.499 159 L N -1.439 119.799 121.223 0.026 0.000 3.981 159 L HA -0.232 4.108 4.340 -0.000 0.000 0.403 159 L C 0.913 177.808 176.870 0.041 0.000 1.192 159 L CA 0.914 55.768 54.840 0.024 0.000 0.910 159 L CB -2.325 39.741 42.059 0.012 0.000 2.088 159 L HN 0.865 nan 8.230 nan 0.000 0.769 160 R N -2.495 118.042 120.500 0.061 0.000 3.387 160 R HA -0.233 4.107 4.340 -0.000 0.000 0.254 160 R C -0.032 176.391 176.300 0.206 0.000 1.006 160 R CA 1.002 57.168 56.100 0.110 0.000 0.677 160 R CB -2.912 27.464 30.300 0.127 0.000 1.063 160 R HN 0.403 nan 8.270 nan 0.000 0.453 161 T N 2.360 116.992 114.554 0.130 0.000 2.666 161 T HA -0.060 4.290 4.350 -0.000 0.000 0.265 161 T C -0.048 174.766 174.700 0.190 0.000 1.009 161 T CA 0.436 62.612 62.100 0.127 0.000 1.238 161 T CB -0.115 68.790 68.868 0.062 0.000 0.969 161 T HN 0.291 nan 8.240 nan 0.000 0.515 162 H N 3.064 122.130 119.070 -0.008 0.000 2.620 162 H HA 0.278 4.834 4.556 -0.000 0.000 0.313 162 H C 0.646 175.970 175.328 -0.007 0.000 1.075 162 H CA -1.153 54.890 56.048 -0.009 0.000 1.397 162 H CB 0.972 30.721 29.762 -0.021 0.000 1.446 162 H HN 0.343 nan 8.280 nan 0.000 0.493 163 L N 2.039 123.316 121.223 0.090 0.000 2.529 163 L HA 0.331 4.671 4.340 -0.000 0.000 0.223 163 L C 0.743 177.647 176.870 0.057 0.000 1.113 163 L CA 0.553 55.428 54.840 0.057 0.000 0.861 163 L CB 0.033 42.112 42.059 0.033 0.000 1.012 163 L HN 0.654 nan 8.230 nan 0.000 0.461 164 A N -1.932 120.928 122.820 0.068 0.000 2.549 164 A HA 0.666 4.986 4.320 -0.000 0.000 0.297 164 A C -2.057 175.552 177.584 0.042 0.000 1.061 164 A CA -0.890 51.186 52.037 0.065 0.000 0.690 164 A CB 0.800 19.855 19.000 0.092 0.000 1.287 164 A HN -0.126 nan 8.150 nan 0.000 0.402 165 P HA -0.146 nan 4.420 nan 0.000 0.217 165 P C 0.172 177.268 177.300 -0.341 0.000 1.148 165 P CA 1.610 64.562 63.100 -0.247 0.000 0.828 165 P CB -0.055 31.352 31.700 -0.488 0.000 0.783 166 Y N -0.554 119.776 120.300 0.049 0.000 2.676 166 Y HA 0.142 4.692 4.550 -0.000 0.000 0.331 166 Y C 1.548 177.446 175.900 -0.003 0.000 1.128 166 Y CA 0.074 58.189 58.100 0.025 0.000 1.360 166 Y CB -0.896 37.571 38.460 0.013 0.000 1.176 166 Y HN 0.057 nan 8.280 nan 0.000 0.518 167 S N -2.984 112.730 115.700 0.023 0.000 2.559 167 S HA 0.194 4.664 4.470 -0.000 0.000 0.226 167 S C -0.000 174.465 174.600 -0.225 0.000 1.000 167 S CA -0.487 57.641 58.200 -0.120 0.000 0.948 167 S CB 0.368 63.440 63.200 -0.213 0.000 0.870 167 S HN 0.094 nan 8.310 nan 0.000 0.497 168 D N 1.749 122.119 120.400 -0.050 0.000 2.272 168 D HA 0.348 4.988 4.640 -0.000 0.000 0.247 168 D C -0.766 175.563 176.300 0.047 0.000 0.990 168 D CA -0.219 53.792 54.000 0.020 0.000 0.931 168 D CB 1.345 42.212 40.800 0.111 0.000 1.195 168 D HN 0.193 nan 8.370 nan 0.000 0.477 169 E N 1.890 122.116 120.200 0.044 0.000 2.155 169 E HA 0.350 4.700 4.350 -0.000 0.000 0.264 169 E C -1.433 175.193 176.600 0.042 0.000 0.886 169 E CA -0.541 55.893 56.400 0.056 0.000 0.752 169 E CB 0.981 30.712 29.700 0.051 0.000 1.133 169 E HN 0.213 nan 8.360 nan 0.000 0.414 170 L N 3.751 125.000 121.223 0.043 0.000 2.409 170 L HA 0.592 4.932 4.340 -0.000 0.000 0.255 170 L C -0.917 175.971 176.870 0.029 0.000 1.027 170 L CA -0.643 54.217 54.840 0.033 0.000 0.834 170 L CB 1.976 44.055 42.059 0.033 0.000 1.426 170 L HN 0.680 nan 8.230 nan 0.000 0.411 171 R N 1.789 122.302 120.500 0.021 0.000 2.680 171 R HA 0.596 4.936 4.340 -0.000 0.000 0.269 171 R C -1.646 174.662 176.300 0.013 0.000 1.026 171 R CA -0.818 55.292 56.100 0.018 0.000 0.889 171 R CB 2.078 32.390 30.300 0.019 0.000 1.241 171 R HN 0.505 nan 8.270 nan 0.000 0.463 172 Q N 1.337 121.143 119.800 0.010 0.000 2.353 172 Q HA 0.568 4.908 4.340 -0.000 0.000 0.268 172 Q C -0.632 175.371 176.000 0.006 0.000 1.045 172 Q CA -0.469 55.338 55.803 0.007 0.000 0.811 172 Q CB 1.923 30.664 28.738 0.005 0.000 1.305 172 Q HN 0.887 nan 8.270 nan 0.000 0.447 173 R N 2.116 122.619 120.500 0.005 0.000 2.867 173 R HA 0.644 4.984 4.340 -0.000 0.000 0.094 173 R C -0.334 175.967 176.300 0.003 0.000 0.651 173 R CA -0.156 55.947 56.100 0.004 0.000 0.468 173 R CB 0.038 30.341 30.300 0.005 0.000 0.402 173 R HN 0.488 nan 8.270 nan 0.000 0.328 174 L N -0.166 121.059 121.223 0.003 0.000 4.447 174 L HA -0.217 4.123 4.340 -0.000 0.000 0.400 174 L C 1.425 178.295 176.870 0.001 0.000 1.110 174 L CA 0.269 55.110 54.840 0.002 0.000 1.010 174 L CB -1.778 40.282 42.059 0.002 0.000 2.154 174 L HN 0.834 nan 8.230 nan 0.000 0.685 175 A N 0.381 123.202 122.820 0.001 0.000 2.009 175 A HA -0.136 4.184 4.320 -0.000 0.000 0.222 175 A C 2.445 180.029 177.584 -0.000 0.000 1.175 175 A CA 2.911 54.948 52.037 0.000 0.000 0.651 175 A CB -0.325 18.675 19.000 0.001 0.000 0.815 175 A HN 0.905 nan 8.150 nan 0.000 0.459 176 A N -0.794 122.026 122.820 0.000 0.000 1.954 176 A HA -0.281 4.039 4.320 -0.000 0.000 0.222 176 A C 2.306 179.890 177.584 -0.000 0.000 1.199 176 A CA 2.111 54.149 52.037 0.000 0.000 0.657 176 A CB -0.377 18.624 19.000 0.001 0.000 0.823 176 A HN 0.642 nan 8.150 nan 0.000 0.463 177 R N -2.401 118.099 120.500 -0.000 0.000 2.225 177 R HA 0.336 4.676 4.340 -0.000 0.000 0.194 177 R C 2.087 178.386 176.300 -0.002 0.000 0.949 177 R CA 0.340 56.439 56.100 -0.001 0.000 1.088 177 R CB -0.384 29.916 30.300 -0.000 0.000 1.106 177 R HN 0.464 nan 8.270 nan 0.000 0.566 178 L N 1.782 123.004 121.223 -0.002 0.000 2.089 178 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 178 L C 2.073 178.940 176.870 -0.005 0.000 1.079 178 L CA 1.566 56.404 54.840 -0.003 0.000 0.758 178 L CB -0.038 42.020 42.059 -0.002 0.000 0.891 178 L HN 0.192 nan 8.230 nan 0.000 0.433 179 E N -0.391 119.806 120.200 -0.004 0.000 2.046 179 E HA -0.168 4.181 4.350 -0.000 0.000 0.190 179 E C 2.179 178.775 176.600 -0.007 0.000 0.982 179 E CA 1.306 57.703 56.400 -0.005 0.000 0.800 179 E CB -0.267 29.430 29.700 -0.004 0.000 0.756 179 E HN 0.592 nan 8.360 nan 0.000 0.449 180 A N 1.547 124.364 122.820 -0.006 0.000 1.969 180 A HA -0.098 4.221 4.320 -0.000 0.000 0.218 180 A C 2.293 179.871 177.584 -0.010 0.000 1.169 180 A CA 0.989 53.022 52.037 -0.007 0.000 0.635 180 A CB -0.670 18.327 19.000 -0.005 0.000 0.810 180 A HN 0.270 nan 8.150 nan 0.000 0.445 181 L N 0.323 121.541 121.223 -0.009 0.000 2.042 181 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 181 L C 2.558 179.418 176.870 -0.017 0.000 1.076 181 L CA 2.577 57.410 54.840 -0.011 0.000 0.749 181 L CB -0.345 41.710 42.059 -0.007 0.000 0.893 181 L HN 0.565 nan 8.230 nan 0.000 0.432 182 K N -0.755 119.636 120.400 -0.016 0.000 2.097 182 K HA -0.240 4.080 4.320 -0.000 0.000 0.205 182 K C 1.818 178.403 176.600 -0.026 0.000 1.050 182 K CA 1.721 57.996 56.287 -0.020 0.000 0.938 182 K CB -0.208 32.283 32.500 -0.015 0.000 0.718 182 K HN 0.259 nan 8.250 nan 0.000 0.442 183 E N 1.213 121.400 120.200 -0.022 0.000 2.046 183 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 183 E C 1.664 178.244 176.600 -0.032 0.000 0.982 183 E CA 1.052 57.438 56.400 -0.024 0.000 0.800 183 E CB -0.094 29.596 29.700 -0.016 0.000 0.756 183 E HN 0.360 nan 8.360 nan 0.000 0.449 184 N N -0.416 118.265 118.700 -0.031 0.000 2.520 184 N HA -0.066 4.674 4.740 -0.000 0.000 0.185 184 N C 1.302 176.773 175.510 -0.065 0.000 1.068 184 N CA 1.023 54.049 53.050 -0.039 0.000 0.911 184 N CB 0.238 38.711 38.487 -0.023 0.000 0.961 184 N HN 0.185 nan 8.380 nan 0.000 0.446 185 G N -0.728 108.032 108.800 -0.066 0.000 2.921 185 G HA2 0.122 4.082 3.960 -0.000 0.000 0.213 185 G HA3 0.122 4.082 3.960 -0.000 0.000 0.213 185 G C 1.254 176.093 174.900 -0.102 0.000 1.143 185 G CA 0.352 45.399 45.100 -0.088 0.000 0.764 185 G HN 0.309 nan 8.290 nan 0.000 0.542 186 G N 0.376 109.129 108.800 -0.078 0.000 2.743 186 G HA2 0.337 4.297 3.960 -0.000 0.000 0.206 186 G HA3 0.337 4.297 3.960 -0.000 0.000 0.206 186 G C 1.757 176.619 174.900 -0.064 0.000 1.115 186 G CA 1.233 46.295 45.100 -0.063 0.000 0.782 186 G HN 0.398 nan 8.290 nan 0.000 0.524 187 A N 1.320 124.101 122.820 -0.065 0.000 1.873 187 A HA 0.008 4.328 4.320 -0.000 0.000 0.215 187 A C 2.262 179.784 177.584 -0.103 0.000 1.186 187 A CA 1.817 53.819 52.037 -0.058 0.000 0.616 187 A CB -0.490 18.485 19.000 -0.042 0.000 0.823 187 A HN 0.261 nan 8.150 nan 0.000 0.442 188 R N -0.253 120.132 120.500 -0.191 0.000 2.119 188 R HA -0.169 4.171 4.340 -0.000 0.000 0.246 188 R C 2.076 178.051 176.300 -0.541 0.000 1.146 188 R CA 1.950 57.780 56.100 -0.451 0.000 0.962 188 R CB -0.596 29.402 30.300 -0.502 0.000 0.863 188 R HN 0.552 nan 8.270 nan 0.000 0.442 189 L N 0.302 121.367 121.223 -0.263 0.000 2.046 189 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 189 L C 2.500 179.441 176.870 0.118 0.000 1.077 189 L CA 1.621 56.428 54.840 -0.055 0.000 0.747 189 L CB -0.317 41.722 42.059 -0.033 0.000 0.896 189 L HN 0.333 nan 8.230 nan 0.000 0.432 190 A N -1.044 121.798 122.820 0.036 0.000 1.929 190 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 190 A C 2.109 179.754 177.584 0.101 0.000 1.176 190 A CA 1.059 53.140 52.037 0.074 0.000 0.628 190 A CB -0.332 18.683 19.000 0.025 0.000 0.816 190 A HN 0.396 nan 8.150 nan 0.000 0.444 191 E N -0.352 119.883 120.200 0.058 0.000 2.051 191 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 191 E C 1.345 178.075 176.600 0.217 0.000 0.991 191 E CA 1.179 57.646 56.400 0.113 0.000 0.799 191 E CB -0.434 29.323 29.700 0.095 0.000 0.748 191 E HN 0.714 nan 8.360 nan 0.000 0.449 192 Y N -0.107 120.173 120.300 -0.033 0.000 2.619 192 Y HA -0.024 4.526 4.550 -0.000 0.000 0.308 192 Y C 1.324 176.980 175.900 -0.406 0.000 1.192 192 Y CA 0.549 58.536 58.100 -0.189 0.000 1.319 192 Y CB -0.457 37.867 38.460 -0.227 0.000 1.030 192 Y HN 0.248 nan 8.280 nan 0.000 0.517 193 H N -3.111 116.050 119.070 0.151 0.000 3.266 193 H HA 0.361 4.917 4.556 -0.000 0.000 0.246 193 H C 2.097 177.473 175.328 0.079 0.000 0.998 193 H CA 0.583 56.688 56.048 0.094 0.000 1.152 193 H CB 0.149 29.952 29.762 0.068 0.000 1.466 193 H HN 0.097 nan 8.280 nan 0.000 0.481 194 A N 1.523 124.445 122.820 0.170 0.000 1.855 194 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 194 A C 1.401 179.059 177.584 0.123 0.000 1.191 194 A CA 1.305 53.414 52.037 0.121 0.000 0.613 194 A CB -0.260 18.799 19.000 0.098 0.000 0.829 194 A HN 0.215 nan 8.150 nan 0.000 0.442 195 K N -0.212 120.259 120.400 0.119 0.000 3.025 195 K HA 0.385 4.705 4.320 -0.000 0.000 0.260 195 K C 0.592 177.239 176.600 0.078 0.000 1.023 195 K CA 0.289 56.650 56.287 0.124 0.000 1.194 195 K CB -0.094 32.432 32.500 0.044 0.000 1.094 195 K HN 0.467 nan 8.250 nan 0.000 0.460 196 A N -0.999 121.895 122.820 0.123 0.000 1.857 196 A HA 0.032 4.352 4.320 -0.000 0.000 0.198 196 A C 1.820 179.482 177.584 0.130 0.000 1.775 196 A CA -0.058 52.039 52.037 0.099 0.000 1.281 196 A CB 0.113 19.120 19.000 0.011 0.000 1.355 196 A HN 0.180 nan 8.150 nan 0.000 0.417 197 T N 1.716 116.339 114.554 0.116 0.000 2.746 197 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 197 T C 1.741 176.471 174.700 0.049 0.000 1.039 197 T CA 2.101 64.250 62.100 0.081 0.000 1.142 197 T CB -0.235 68.678 68.868 0.076 0.000 0.866 197 T HN 0.718 nan 8.240 nan 0.000 0.444 198 E N 0.495 120.717 120.200 0.036 0.000 2.158 198 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 198 E C 1.733 178.235 176.600 -0.164 0.000 0.982 198 E CA 1.205 57.570 56.400 -0.059 0.000 0.823 198 E CB -0.637 29.014 29.700 -0.082 0.000 0.766 198 E HN 0.588 nan 8.360 nan 0.000 0.468 199 H N 0.270 119.341 119.070 0.002 0.000 2.363 199 H HA 0.141 4.697 4.556 -0.000 0.000 0.301 199 H C 1.868 177.194 175.328 -0.003 0.000 1.074 199 H CA 1.351 57.396 56.048 -0.005 0.000 1.354 199 H CB -0.107 29.646 29.762 -0.015 0.000 1.397 199 H HN 0.027 nan 8.280 nan 0.000 0.516 200 L N 0.221 121.500 121.223 0.093 0.000 2.042 200 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 200 L C 2.518 179.403 176.870 0.024 0.000 1.076 200 L CA 1.569 56.441 54.840 0.054 0.000 0.749 200 L CB -0.433 41.659 42.059 0.054 0.000 0.893 200 L HN 0.403 nan 8.230 nan 0.000 0.432 201 S N -2.021 113.684 115.700 0.008 0.000 2.368 201 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 201 S C 1.920 176.506 174.600 -0.022 0.000 1.029 201 S CA 1.525 59.720 58.200 -0.008 0.000 0.988 201 S CB -0.751 62.441 63.200 -0.013 0.000 0.838 201 S HN 0.330 nan 8.310 nan 0.000 0.462 202 T N 2.705 117.232 114.554 -0.046 0.000 2.867 202 T HA 0.169 4.519 4.350 -0.000 0.000 0.268 202 T C 1.644 176.332 174.700 -0.020 0.000 1.057 202 T CA 1.070 63.138 62.100 -0.055 0.000 1.136 202 T CB -0.465 68.330 68.868 -0.122 0.000 0.874 202 T HN 0.260 nan 8.240 nan 0.000 0.466 203 L N 1.398 122.623 121.223 0.002 0.000 1.937 203 L HA -0.093 4.247 4.340 -0.000 0.000 0.213 203 L C 2.736 179.610 176.870 0.006 0.000 1.077 203 L CA 1.607 56.455 54.840 0.014 0.000 0.758 203 L CB -0.662 41.415 42.059 0.030 0.000 0.888 203 L HN 0.297 nan 8.230 nan 0.000 0.433 204 S N -1.271 114.433 115.700 0.007 0.000 2.595 204 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 204 S C 1.495 176.095 174.600 -0.000 0.000 0.974 204 S CA 0.600 58.803 58.200 0.005 0.000 0.942 204 S CB -0.443 62.762 63.200 0.008 0.000 0.766 204 S HN 0.381 nan 8.310 nan 0.000 0.536 205 E N 1.235 121.433 120.200 -0.004 0.000 2.208 205 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 205 E C 0.916 177.512 176.600 -0.006 0.000 0.988 205 E CA 0.742 57.138 56.400 -0.007 0.000 0.828 205 E CB 0.092 29.784 29.700 -0.013 0.000 0.763 205 E HN 0.597 nan 8.360 nan 0.000 0.478 206 K N -0.649 119.748 120.400 -0.004 0.000 2.676 206 K HA 0.268 4.588 4.320 -0.000 0.000 0.205 206 K C 0.099 176.697 176.600 -0.003 0.000 1.084 206 K CA -0.129 56.155 56.287 -0.005 0.000 1.057 206 K CB 1.507 34.004 32.500 -0.006 0.000 0.791 206 K HN -0.102 nan 8.250 nan 0.000 0.484 207 A N 1.446 124.265 122.820 -0.002 0.000 2.088 207 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 207 A C 1.076 178.658 177.584 -0.002 0.000 1.420 207 A CA 1.149 53.185 52.037 -0.001 0.000 1.371 207 A CB -0.377 18.623 19.000 0.000 0.000 0.788 207 A HN 0.359 nan 8.150 nan 0.000 0.575 208 K N -1.818 118.580 120.400 -0.003 0.000 3.148 208 K HA 0.052 4.372 4.320 -0.000 0.000 0.219 208 K C -1.430 175.166 176.600 -0.006 0.000 2.206 208 K CA 0.353 56.637 56.287 -0.004 0.000 1.506 208 K CB 0.088 32.585 32.500 -0.004 0.000 2.496 208 K HN 0.219 nan 8.250 nan 0.000 0.570 209 P HA -0.006 nan 4.420 nan 0.000 0.223 209 P C 0.941 178.236 177.300 -0.008 0.000 1.151 209 P CA 1.184 64.279 63.100 -0.008 0.000 0.787 209 P CB 0.115 31.810 31.700 -0.008 0.000 0.788 210 A N 0.525 123.341 122.820 -0.007 0.000 2.104 210 A HA -0.174 4.146 4.320 -0.000 0.000 0.223 210 A C 2.163 179.742 177.584 -0.008 0.000 1.164 210 A CA 1.460 53.493 52.037 -0.006 0.000 0.659 210 A CB -1.424 17.574 19.000 -0.004 0.000 0.808 210 A HN 0.255 nan 8.150 nan 0.000 0.465 211 L N -2.561 118.657 121.223 -0.008 0.000 2.529 211 L HA 0.136 4.476 4.340 -0.000 0.000 0.223 211 L C 2.077 178.940 176.870 -0.013 0.000 1.113 211 L CA 1.115 55.950 54.840 -0.009 0.000 0.861 211 L CB 0.077 42.132 42.059 -0.008 0.000 1.012 211 L HN 0.428 nan 8.230 nan 0.000 0.461 212 E N -0.454 119.738 120.200 -0.014 0.000 2.535 212 E HA -0.086 4.264 4.350 -0.000 0.000 0.216 212 E C 1.375 177.964 176.600 -0.018 0.000 0.845 212 E CA 0.475 56.865 56.400 -0.016 0.000 1.306 212 E CB 0.338 30.030 29.700 -0.014 0.000 1.291 212 E HN 0.358 nan 8.360 nan 0.000 0.635 213 D N 1.109 121.499 120.400 -0.016 0.000 2.117 213 D HA -0.213 4.427 4.640 -0.000 0.000 0.197 213 D C 2.010 178.298 176.300 -0.019 0.000 0.987 213 D CA 0.898 54.889 54.000 -0.017 0.000 0.829 213 D CB -0.662 40.130 40.800 -0.013 0.000 0.961 213 D HN 0.345 nan 8.370 nan 0.000 0.460 214 L N -0.285 120.927 121.223 -0.018 0.000 1.990 214 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 214 L C 2.766 179.619 176.870 -0.030 0.000 1.072 214 L CA 1.649 56.476 54.840 -0.021 0.000 0.755 214 L CB -0.151 41.898 42.059 -0.017 0.000 0.889 214 L HN -0.026 nan 8.230 nan 0.000 0.432 215 R N -0.469 120.014 120.500 -0.030 0.000 2.081 215 R HA -0.216 4.124 4.340 -0.000 0.000 0.235 215 R C 2.388 178.661 176.300 -0.045 0.000 1.131 215 R CA 1.560 57.637 56.100 -0.038 0.000 0.960 215 R CB -0.505 29.777 30.300 -0.031 0.000 0.856 215 R HN 0.441 nan 8.270 nan 0.000 0.436 216 Q N -0.389 119.388 119.800 -0.037 0.000 2.297 216 Q HA -0.098 4.242 4.340 -0.000 0.000 0.208 216 Q C 1.224 177.199 176.000 -0.043 0.000 0.981 216 Q CA 1.751 57.532 55.803 -0.038 0.000 0.876 216 Q CB -0.098 28.624 28.738 -0.028 0.000 0.921 216 Q HN 0.517 nan 8.270 nan 0.000 0.446 217 G N -0.467 108.307 108.800 -0.043 0.000 2.986 217 G HA2 0.102 4.062 3.960 -0.000 0.000 0.213 217 G HA3 0.102 4.062 3.960 -0.000 0.000 0.213 217 G C 1.285 176.144 174.900 -0.067 0.000 1.156 217 G CA -0.224 44.848 45.100 -0.046 0.000 0.763 217 G HN 0.245 nan 8.290 nan 0.000 0.547 218 L N -0.179 120.995 121.223 -0.081 0.000 2.145 218 L HA 0.211 4.551 4.340 -0.000 0.000 0.201 218 L C 2.655 179.429 176.870 -0.160 0.000 1.075 218 L CA 0.145 54.912 54.840 -0.123 0.000 0.773 218 L CB -0.445 41.550 42.059 -0.107 0.000 0.936 218 L HN 0.101 nan 8.230 nan 0.000 0.451 219 L N 0.516 121.666 121.223 -0.123 0.000 2.056 219 L HA -0.281 4.059 4.340 -0.000 0.000 0.237 219 L C -0.247 176.533 176.870 -0.149 0.000 1.106 219 L CA 2.215 56.982 54.840 -0.122 0.000 0.829 219 L CB -2.069 39.943 42.059 -0.078 0.000 0.924 219 L HN 0.308 nan 8.230 nan 0.000 0.447 220 P HA -0.011 nan 4.420 nan 0.000 0.230 220 P C 1.786 178.992 177.300 -0.157 0.000 1.168 220 P CA 0.809 63.840 63.100 -0.115 0.000 0.793 220 P CB 0.214 31.876 31.700 -0.064 0.000 0.851 221 V N 0.364 120.167 119.914 -0.184 0.000 2.626 221 V HA -0.192 3.928 4.120 -0.000 0.000 0.252 221 V C 2.647 178.450 176.094 -0.486 0.000 1.067 221 V CA 1.328 63.486 62.300 -0.237 0.000 1.081 221 V CB -1.012 30.711 31.823 -0.167 0.000 0.686 221 V HN 0.004 nan 8.190 nan 0.000 0.468 222 L N -0.553 120.295 121.223 -0.626 0.000 1.938 222 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 222 L C 2.704 178.986 176.870 -0.981 0.000 1.085 222 L CA 1.492 55.593 54.840 -1.233 0.000 0.760 222 L CB -0.945 40.622 42.059 -0.819 0.000 0.888 222 L HN 0.200 nan 8.230 nan 0.000 0.433 223 E N 0.535 120.474 120.200 -0.435 0.000 2.169 223 E HA -0.267 4.083 4.350 -0.000 0.000 0.202 223 E C 2.236 178.812 176.600 -0.040 0.000 1.016 223 E CA 1.902 58.203 56.400 -0.165 0.000 0.817 223 E CB -0.560 29.085 29.700 -0.091 0.000 0.736 223 E HN 0.636 nan 8.360 nan 0.000 0.462 224 S N 1.167 116.831 115.700 -0.060 0.000 2.428 224 S HA -0.104 4.366 4.470 -0.000 0.000 0.230 224 S C 1.893 176.583 174.600 0.151 0.000 1.014 224 S CA 0.727 58.986 58.200 0.097 0.000 0.957 224 S CB -0.617 62.694 63.200 0.186 0.000 0.784 224 S HN 0.342 nan 8.310 nan 0.000 0.499 225 F N 2.487 122.247 119.950 -0.316 0.000 2.408 225 F HA 0.333 4.860 4.527 -0.000 0.000 0.300 225 F C 1.587 177.320 175.800 -0.112 0.000 1.090 225 F CA 0.802 58.528 58.000 -0.458 0.000 1.427 225 F CB -1.000 37.691 39.000 -0.515 0.000 1.070 225 F HN 0.215 nan 8.300 nan 0.000 0.549 226 K N 0.176 120.775 120.400 0.331 0.000 2.358 226 K HA 0.314 4.634 4.320 -0.000 0.000 0.197 226 K C 0.758 177.436 176.600 0.130 0.000 1.025 226 K CA 0.503 56.873 56.287 0.138 0.000 1.104 226 K CB 0.257 32.871 32.500 0.191 0.000 0.855 226 K HN 0.193 nan 8.250 nan 0.000 0.531 227 V N -1.899 118.123 119.914 0.180 0.000 4.213 227 V HA 0.090 4.210 4.120 -0.000 0.000 0.179 227 V C 1.447 177.646 176.094 0.175 0.000 1.148 227 V CA 0.448 62.838 62.300 0.149 0.000 1.346 227 V CB 0.307 32.206 31.823 0.126 0.000 1.703 227 V HN 0.052 nan 8.190 nan 0.000 0.525 228 S N 0.122 115.966 115.700 0.241 0.000 2.423 228 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 228 S C 1.559 176.244 174.600 0.142 0.000 1.014 228 S CA 1.575 59.877 58.200 0.171 0.000 0.965 228 S CB -0.277 63.014 63.200 0.152 0.000 0.785 228 S HN 0.472 nan 8.310 nan 0.000 0.495 229 F N 1.070 121.051 119.950 0.051 0.000 2.743 229 F HA 0.313 4.840 4.527 -0.000 0.000 0.297 229 F C 1.637 177.455 175.800 0.029 0.000 1.131 229 F CA -0.143 57.883 58.000 0.044 0.000 1.426 229 F CB -0.446 38.593 39.000 0.065 0.000 1.116 229 F HN 0.110 nan 8.300 nan 0.000 0.583 230 L N -0.450 120.887 121.223 0.191 0.000 2.046 230 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 230 L C 2.525 179.452 176.870 0.094 0.000 1.077 230 L CA 1.785 56.694 54.840 0.117 0.000 0.747 230 L CB -0.881 41.227 42.059 0.082 0.000 0.896 230 L HN 0.194 nan 8.230 nan 0.000 0.432 231 S N -0.039 115.704 115.700 0.072 0.000 2.371 231 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 231 S C 2.217 176.853 174.600 0.060 0.000 1.029 231 S CA 0.687 58.920 58.200 0.056 0.000 0.978 231 S CB -0.497 62.722 63.200 0.033 0.000 0.833 231 S HN 0.370 nan 8.310 nan 0.000 0.466 232 A N 2.324 125.173 122.820 0.048 0.000 1.873 232 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 232 A C 2.002 179.646 177.584 0.100 0.000 1.193 232 A CA 1.472 53.537 52.037 0.047 0.000 0.629 232 A CB -0.918 18.078 19.000 -0.006 0.000 0.826 232 A HN 0.543 nan 8.150 nan 0.000 0.447 233 L N -0.667 120.631 121.223 0.124 0.000 2.688 233 L HA 0.133 4.473 4.340 -0.000 0.000 0.234 233 L C 1.662 178.673 176.870 0.236 0.000 1.192 233 L CA 0.262 55.175 54.840 0.121 0.000 0.984 233 L CB -0.046 42.047 42.059 0.056 0.000 1.232 233 L HN 0.419 nan 8.230 nan 0.000 0.465 234 E N 0.077 120.421 120.200 0.240 0.000 2.415 234 E HA -0.084 4.266 4.350 -0.000 0.000 0.197 234 E C 1.822 178.522 176.600 0.166 0.000 1.007 234 E CA 0.411 56.954 56.400 0.239 0.000 0.890 234 E CB 0.430 30.195 29.700 0.108 0.000 0.891 234 E HN 0.241 nan 8.360 nan 0.000 0.496 235 E N -0.566 119.750 120.200 0.193 0.000 2.022 235 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 235 E C 0.184 176.877 176.600 0.156 0.000 0.973 235 E CA 1.308 57.766 56.400 0.097 0.000 0.816 235 E CB 0.107 29.859 29.700 0.087 0.000 0.781 235 E HN 0.235 nan 8.360 nan 0.000 0.456 236 Y N -1.879 118.429 120.300 0.013 0.000 3.717 236 Y HA -0.335 4.215 4.550 -0.000 0.000 0.389 236 Y C 1.801 177.709 175.900 0.013 0.000 1.263 236 Y CA 1.787 59.896 58.100 0.015 0.000 2.057 236 Y CB -2.299 36.167 38.460 0.009 0.000 0.874 236 Y HN 0.396 nan 8.280 nan 0.000 0.450 237 T N -3.680 110.957 114.554 0.138 0.000 3.321 237 T HA 0.275 4.625 4.350 -0.000 0.000 0.251 237 T C 0.563 175.291 174.700 0.046 0.000 0.999 237 T CA 0.083 62.230 62.100 0.079 0.000 1.186 237 T CB 0.809 69.697 68.868 0.034 0.000 1.163 237 T HN 0.086 nan 8.240 nan 0.000 0.399 238 K N 1.597 122.015 120.400 0.030 0.000 2.185 238 K HA 0.665 4.985 4.320 -0.000 0.000 0.271 238 K C -0.598 176.011 176.600 0.015 0.000 1.013 238 K CA -0.223 56.073 56.287 0.015 0.000 0.943 238 K CB 1.055 33.559 32.500 0.006 0.000 0.998 238 K HN 0.314 nan 8.250 nan 0.000 0.468 239 K N 1.039 121.446 120.400 0.011 0.000 2.931 239 K HA 0.121 4.441 4.320 -0.000 0.000 0.292 239 K C -1.249 175.355 176.600 0.006 0.000 1.077 239 K CA -0.787 55.505 56.287 0.008 0.000 0.829 239 K CB 0.927 33.429 32.500 0.003 0.000 1.488 239 K HN 0.464 nan 8.250 nan 0.000 0.358 240 L N 2.693 123.919 121.223 0.005 0.000 2.667 240 L HA -0.077 4.263 4.340 -0.000 0.000 0.296 240 L C -0.835 176.035 176.870 0.001 0.000 1.252 240 L CA 1.067 55.908 54.840 0.003 0.000 0.891 240 L CB -0.110 41.950 42.059 0.002 0.000 1.141 240 L HN 0.688 nan 8.230 nan 0.000 0.501 241 N N 2.054 120.754 118.700 0.000 0.000 2.787 241 N HA -0.131 4.609 4.740 -0.000 0.000 0.265 241 N C -0.641 174.869 175.510 0.000 0.000 1.341 241 N CA 0.513 53.563 53.050 -0.000 0.000 1.009 241 N CB -0.716 37.770 38.487 -0.002 0.000 0.945 241 N HN 0.684 nan 8.380 nan 0.000 0.500 242 T N 2.235 116.790 114.554 0.000 0.000 2.849 242 T HA -0.030 4.320 4.350 -0.000 0.000 0.289 242 T C 0.778 175.478 174.700 0.001 0.000 1.010 242 T CA 0.728 62.828 62.100 0.001 0.000 1.161 242 T CB 0.995 69.864 68.868 0.001 0.000 0.989 242 T HN 0.364 nan 8.240 nan 0.000 0.523 243 Q N 0.000 119.801 119.800 0.001 0.000 2.315 243 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 243 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 243 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481