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 1tgv_1_A DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.566 174.600 -0.056 0.000 1.055 4 S CA 0.000 58.156 58.200 -0.073 0.000 1.107 4 S CB 0.000 63.118 63.200 -0.136 0.000 0.593 5 D N 1.975 122.354 120.400 -0.034 0.000 2.340 5 D HA 0.140 4.780 4.640 0.000 0.000 0.220 5 D C 0.966 177.264 176.300 -0.003 0.000 1.039 5 D CA 0.955 54.946 54.000 -0.014 0.000 0.866 5 D CB 0.592 41.390 40.800 -0.003 0.000 0.913 5 D HN 0.539 nan 8.370 nan 0.000 0.523 6 V N -2.706 117.197 119.914 -0.018 0.000 3.001 6 V HA 0.378 4.498 4.120 0.000 0.000 0.314 6 V C 0.831 176.912 176.094 -0.021 0.000 1.099 6 V CA -1.026 61.281 62.300 0.012 0.000 0.989 6 V CB 1.745 33.577 31.823 0.015 0.000 1.040 6 V HN -0.157 nan 8.190 nan 0.000 0.434 7 F N 0.904 120.788 119.950 -0.111 0.000 2.206 7 F HA 0.057 4.584 4.527 0.000 0.000 0.298 7 F C 1.880 177.441 175.800 -0.399 0.000 1.090 7 F CA 2.418 60.262 58.000 -0.260 0.000 1.323 7 F CB 0.080 38.878 39.000 -0.336 0.000 1.028 7 F HN 0.837 nan 8.300 nan 0.000 0.492 8 H N -1.302 117.723 119.070 -0.075 0.000 2.481 8 H HA 0.226 4.782 4.556 0.000 0.000 0.291 8 H C 2.031 177.216 175.328 -0.239 0.000 1.009 8 H CA 0.864 56.803 56.048 -0.183 0.000 1.282 8 H CB -0.345 29.300 29.762 -0.195 0.000 1.457 8 H HN 0.083 nan 8.280 nan 0.000 0.525 9 L N 0.307 121.458 121.223 -0.119 0.000 2.362 9 L HA 0.045 4.385 4.340 0.000 0.000 0.219 9 L C 1.027 177.906 176.870 0.014 0.000 1.134 9 L CA 0.784 55.594 54.840 -0.049 0.000 0.807 9 L CB -0.653 41.373 42.059 -0.056 0.000 0.927 9 L HN 0.558 nan 8.230 nan 0.000 0.447 10 G N 1.390 110.103 108.800 -0.145 0.000 2.338 10 G HA2 -0.273 3.687 3.960 0.000 0.000 0.296 10 G HA3 -0.273 3.687 3.960 0.000 0.000 0.296 10 G C -0.241 174.653 174.900 -0.010 0.000 1.040 10 G CA 0.153 45.148 45.100 -0.176 0.000 1.004 10 G HN 0.281 nan 8.290 nan 0.000 0.509 11 L N -0.304 120.907 121.223 -0.019 0.000 2.371 11 L HA 0.834 5.174 4.340 0.000 0.000 0.262 11 L C 0.583 177.447 176.870 -0.010 0.000 1.006 11 L CA -0.655 54.186 54.840 0.002 0.000 0.818 11 L CB 2.562 44.633 42.059 0.019 0.000 1.354 11 L HN 0.365 nan 8.230 nan 0.000 0.415 12 T N -2.894 111.656 114.554 -0.007 0.000 2.912 12 T HA 0.312 4.662 4.350 0.000 0.000 0.288 12 T C 0.576 175.274 174.700 -0.003 0.000 1.030 12 T CA -0.799 61.296 62.100 -0.008 0.000 1.020 12 T CB 2.285 71.146 68.868 -0.012 0.000 1.056 12 T HN 0.532 nan 8.240 nan 0.000 0.480 13 K N 2.200 122.600 120.400 -0.001 0.000 2.089 13 K HA -0.209 4.111 4.320 0.000 0.000 0.210 13 K C 2.531 179.130 176.600 -0.002 0.000 1.048 13 K CA 2.705 58.993 56.287 0.002 0.000 0.926 13 K CB -1.307 31.195 32.500 0.003 0.000 0.714 13 K HN 0.816 nan 8.250 nan 0.000 0.448 14 N N 0.918 119.615 118.700 -0.004 0.000 2.223 14 N HA -0.172 4.568 4.740 0.000 0.000 0.185 14 N C 1.573 177.078 175.510 -0.009 0.000 1.016 14 N CA 1.681 54.727 53.050 -0.007 0.000 0.863 14 N CB -0.795 nan 38.487 nan 0.000 0.983 14 N HN 0.372 nan 8.380 nan 0.000 0.429 15 D N 0.030 120.425 120.400 -0.009 0.000 2.158 15 D HA -0.087 4.554 4.640 0.000 0.000 0.197 15 D C 1.600 177.895 176.300 -0.008 0.000 0.995 15 D CA 0.934 54.927 54.000 -0.012 0.000 0.846 15 D CB -0.104 40.689 40.800 -0.010 0.000 0.941 15 D HN 0.412 nan 8.370 nan 0.000 0.456 16 L N 0.566 121.787 121.223 -0.004 0.000 2.376 16 L HA -0.029 4.311 4.340 0.000 0.000 0.219 16 L C 0.732 177.599 176.870 -0.006 0.000 1.133 16 L CA 0.640 55.478 54.840 -0.004 0.000 0.816 16 L CB -0.561 41.495 42.059 -0.005 0.000 0.933 16 L HN 0.046 nan 8.230 nan 0.000 0.449 17 Q N -0.221 119.576 119.800 -0.006 0.000 2.435 17 Q HA -0.292 4.048 4.340 0.000 0.000 0.312 17 Q C 1.163 177.158 176.000 -0.007 0.000 1.333 17 Q CA 0.400 56.200 55.803 -0.006 0.000 0.883 17 Q CB -2.270 26.465 28.738 -0.005 0.000 1.170 17 Q HN 0.624 nan 8.270 nan 0.000 0.443 18 G N -1.805 106.990 108.800 -0.008 0.000 2.159 18 G HA2 -0.271 3.689 3.960 0.000 0.000 0.256 18 G HA3 -0.271 3.689 3.960 0.000 0.000 0.256 18 G C 0.313 175.203 174.900 -0.017 0.000 0.977 18 G CA 0.248 45.342 45.100 -0.010 0.000 0.652 18 G HN 1.177 nan 8.290 nan 0.000 0.531 19 A N 0.127 122.935 122.820 -0.020 0.000 2.498 19 A HA 0.631 4.951 4.320 0.000 0.000 0.239 19 A C 1.462 179.014 177.584 -0.052 0.000 1.068 19 A CA 1.718 53.735 52.037 -0.033 0.000 0.766 19 A CB 0.293 19.274 19.000 -0.031 0.000 1.003 19 A HN 1.627 nan 8.150 nan 0.000 0.497 20 T N -0.008 114.504 114.554 -0.070 0.000 3.058 20 T HA 0.392 4.742 4.350 0.000 0.000 0.278 20 T C 0.093 174.693 174.700 -0.166 0.000 0.974 20 T CA 0.062 62.106 62.100 -0.094 0.000 0.893 20 T CB -0.433 68.400 68.868 -0.057 0.000 1.138 20 T HN 0.548 nan 8.240 nan 0.000 0.529 21 L N 1.493 122.617 121.223 -0.164 0.000 2.381 21 L HA 0.880 5.220 4.340 0.000 0.000 0.268 21 L C -1.529 175.209 176.870 -0.220 0.000 0.997 21 L CA -0.999 53.712 54.840 -0.215 0.000 0.818 21 L CB 1.935 43.920 42.059 -0.123 0.000 1.310 21 L HN 0.230 nan 8.230 nan 0.000 0.416 22 A N 5.451 128.086 122.820 -0.308 0.000 2.422 22 A HA 0.702 5.022 4.320 0.000 0.000 0.302 22 A C -1.163 176.375 177.584 -0.076 0.000 1.041 22 A CA -0.535 51.392 52.037 -0.184 0.000 0.708 22 A CB 1.282 20.150 19.000 -0.219 0.000 1.257 22 A HN 0.653 nan 8.150 nan 0.000 0.414 23 I N 2.503 123.070 120.570 -0.005 0.000 2.331 23 I HA 0.398 4.568 4.170 0.000 0.000 0.292 23 I C -0.265 175.893 176.117 0.068 0.000 0.998 23 I CA -0.759 60.558 61.300 0.030 0.000 1.267 23 I CB 1.795 39.804 38.000 0.015 0.000 1.386 23 I HN 0.471 nan 8.210 nan 0.000 0.476 24 V N 5.718 125.691 119.914 0.098 0.000 2.289 24 V HA 0.513 4.633 4.120 0.000 0.000 0.272 24 V C -2.517 173.625 176.094 0.080 0.000 1.026 24 V CA -1.853 60.517 62.300 0.117 0.000 0.807 24 V CB 0.510 32.442 31.823 0.182 0.000 1.044 24 V HN 0.480 nan 8.190 nan 0.000 0.443 25 P HA 0.326 nan 4.420 nan 0.000 0.278 25 P C 0.884 178.203 177.300 0.031 0.000 1.258 25 P CA 0.164 63.283 63.100 0.032 0.000 0.811 25 P CB 2.062 33.769 31.700 0.011 0.000 1.063 26 G N 0.089 108.896 108.800 0.012 0.000 2.426 26 G HA2 -0.069 3.891 3.960 0.000 0.000 0.214 26 G HA3 -0.069 3.891 3.960 0.000 0.000 0.214 26 G C 0.240 175.127 174.900 -0.022 0.000 1.156 26 G CA 0.398 45.497 45.100 -0.001 0.000 0.802 26 G HN 0.559 nan 8.290 nan 0.000 0.534 27 D N 0.015 120.402 120.400 -0.023 0.000 2.280 27 D HA 0.345 4.985 4.640 0.000 0.000 0.243 27 D C -1.412 174.873 176.300 -0.026 0.000 1.129 27 D CA -2.392 51.587 54.000 -0.035 0.000 0.848 27 D CB 1.945 42.722 40.800 -0.038 0.000 1.107 27 D HN -0.093 nan 8.370 nan 0.000 0.471 28 P HA -0.132 nan 4.420 nan 0.000 0.216 28 P C 0.492 177.786 177.300 -0.009 0.000 1.150 28 P CA 0.980 64.079 63.100 -0.002 0.000 0.843 28 P CB 0.230 31.925 31.700 -0.009 0.000 0.787 29 D N -1.381 119.003 120.400 -0.027 0.000 2.310 29 D HA -0.134 4.507 4.640 0.000 0.000 0.212 29 D C 1.884 178.139 176.300 -0.075 0.000 0.965 29 D CA 0.721 54.695 54.000 -0.042 0.000 0.879 29 D CB -0.198 40.579 40.800 -0.039 0.000 0.921 29 D HN 0.249 nan 8.370 nan 0.000 0.510 30 R N 0.688 121.146 120.500 -0.070 0.000 2.280 30 R HA 0.014 4.355 4.340 0.000 0.000 0.195 30 R C 1.940 178.162 176.300 -0.129 0.000 0.935 30 R CA 0.090 56.138 56.100 -0.087 0.000 1.033 30 R CB 0.259 30.527 30.300 -0.054 0.000 0.964 30 R HN -0.075 nan 8.270 nan 0.000 0.489 31 V N 1.294 121.130 119.914 -0.129 0.000 2.287 31 V HA -0.287 3.833 4.120 0.000 0.000 0.248 31 V C 2.242 178.064 176.094 -0.452 0.000 1.053 31 V CA 2.350 64.546 62.300 -0.174 0.000 1.027 31 V CB -0.516 31.282 31.823 -0.042 0.000 0.646 31 V HN 0.467 nan 8.190 nan 0.000 0.447 32 E N 0.117 119.903 120.200 -0.691 0.000 2.110 32 E HA -0.241 4.109 4.350 0.000 0.000 0.193 32 E C 2.252 178.495 176.600 -0.595 0.000 0.988 32 E CA 1.240 56.977 56.400 -1.104 0.000 0.804 32 E CB -0.044 29.087 29.700 -0.948 0.000 0.745 32 E HN 0.598 nan 8.360 nan 0.000 0.458 33 K N 0.235 120.427 120.400 -0.346 0.000 2.032 33 K HA -0.150 4.171 4.320 0.000 0.000 0.209 33 K C 2.209 178.704 176.600 -0.175 0.000 1.048 33 K CA 1.644 57.804 56.287 -0.211 0.000 0.927 33 K CB -0.174 32.243 32.500 -0.137 0.000 0.712 33 K HN 0.250 nan 8.250 nan 0.000 0.441 34 I N 0.935 121.404 120.570 -0.168 0.000 2.252 34 I HA -0.239 3.931 4.170 0.000 0.000 0.245 34 I C 2.521 178.575 176.117 -0.106 0.000 1.102 34 I CA 1.030 62.265 61.300 -0.107 0.000 1.385 34 I CB -0.390 37.564 38.000 -0.076 0.000 1.064 34 I HN 0.134 nan 8.210 nan 0.000 0.414 35 A N 0.815 123.535 122.820 -0.168 0.000 1.972 35 A HA -0.095 4.225 4.320 0.000 0.000 0.219 35 A C 2.511 180.048 177.584 -0.077 0.000 1.169 35 A CA 1.592 53.573 52.037 -0.093 0.000 0.635 35 A CB -0.724 18.218 19.000 -0.096 0.000 0.810 35 A HN 0.423 nan 8.150 nan 0.000 0.446 36 A N -0.836 121.892 122.820 -0.152 0.000 2.070 36 A HA 0.045 4.365 4.320 0.000 0.000 0.220 36 A C 1.761 179.318 177.584 -0.045 0.000 1.159 36 A CA 1.391 53.371 52.037 -0.094 0.000 0.656 36 A CB -0.399 18.524 19.000 -0.127 0.000 0.800 36 A HN 0.395 nan 8.150 nan 0.000 0.453 37 L N -1.078 120.118 121.223 -0.045 0.000 2.554 37 L HA 0.167 4.507 4.340 0.000 0.000 0.226 37 L C 1.207 178.070 176.870 -0.012 0.000 1.137 37 L CA 0.761 55.585 54.840 -0.026 0.000 0.863 37 L CB -0.423 41.620 42.059 -0.028 0.000 0.985 37 L HN 0.396 nan 8.230 nan 0.000 0.451 38 M N -1.902 117.696 119.600 -0.004 0.000 2.823 38 M HA 0.301 4.781 4.480 0.000 0.000 0.282 38 M C -0.532 175.782 176.300 0.022 0.000 1.177 38 M CA -0.859 54.446 55.300 0.009 0.000 0.871 38 M CB 0.879 33.488 32.600 0.016 0.000 1.595 38 M HN -0.208 nan 8.290 nan 0.000 0.524 39 D N 0.861 121.276 120.400 0.026 0.000 2.253 39 D HA 0.212 4.852 4.640 0.000 0.000 0.249 39 D C -0.501 175.827 176.300 0.047 0.000 1.049 39 D CA -0.166 53.852 54.000 0.031 0.000 0.929 39 D CB 0.931 41.743 40.800 0.020 0.000 1.176 39 D HN 0.452 nan 8.370 nan 0.000 0.437 40 K N -0.308 120.121 120.400 0.049 0.000 3.278 40 K HA -0.137 4.183 4.320 0.000 0.000 0.270 40 K C -2.289 174.366 176.600 0.091 0.000 0.955 40 K CA 0.118 56.439 56.287 0.057 0.000 0.723 40 K CB -1.385 31.137 32.500 0.036 0.000 1.382 40 K HN 0.379 nan 8.250 nan 0.000 0.461 41 P HA 0.130 nan 4.420 nan 0.000 0.271 41 P C -0.442 177.033 177.300 0.292 0.000 1.220 41 P CA -0.091 63.172 63.100 0.271 0.000 0.768 41 P CB 1.612 33.490 31.700 0.297 0.000 0.848 42 V N 3.464 123.489 119.914 0.186 0.000 2.808 42 V HA 0.345 4.465 4.120 0.000 0.000 0.308 42 V C -0.427 175.261 176.094 -0.676 0.000 1.099 42 V CA -1.131 61.046 62.300 -0.204 0.000 0.920 42 V CB 2.202 33.947 31.823 -0.131 0.000 1.014 42 V HN 0.512 nan 8.190 nan 0.000 0.425 43 K N 4.830 124.388 120.400 -1.404 0.000 2.322 43 K HA 0.427 4.747 4.320 0.000 0.000 0.283 43 K C 0.221 176.420 176.600 -0.668 0.000 1.042 43 K CA -0.274 55.021 56.287 -1.654 0.000 0.958 43 K CB 1.136 32.719 32.500 -1.527 0.000 0.984 43 K HN 0.800 nan 8.250 nan 0.000 0.473 44 L N 2.539 123.504 121.223 -0.430 0.000 2.362 44 L HA 0.339 4.679 4.340 0.000 0.000 0.204 44 L C 0.450 177.251 176.870 -0.116 0.000 1.060 44 L CA 0.085 54.809 54.840 -0.193 0.000 0.827 44 L CB 0.468 42.475 42.059 -0.087 0.000 1.027 44 L HN 0.757 nan 8.230 nan 0.000 0.474 45 A N -1.159 121.609 122.820 -0.087 0.000 2.586 45 A HA 0.624 4.944 4.320 0.000 0.000 0.291 45 A C -1.213 176.345 177.584 -0.043 0.000 1.062 45 A CA -0.291 51.727 52.037 -0.031 0.000 0.666 45 A CB 1.648 20.730 19.000 0.136 0.000 1.281 45 A HN -0.168 nan 8.150 nan 0.000 0.421 46 S N 0.058 115.620 115.700 -0.230 0.000 2.680 46 S HA 0.656 5.126 4.470 0.000 0.000 0.262 46 S C -1.788 172.531 174.600 -0.469 0.000 1.138 46 S CA -0.280 57.810 58.200 -0.184 0.000 1.072 46 S CB 0.165 63.293 63.200 -0.120 0.000 1.097 46 S HN 0.852 nan 8.310 nan 0.000 0.468 47 H N 2.491 121.645 119.070 0.140 0.000 2.877 47 H HA 0.647 5.203 4.556 0.000 0.000 0.347 47 H C 0.323 175.776 175.328 0.209 0.000 1.042 47 H CA -0.658 55.478 56.048 0.147 0.000 1.276 47 H CB 1.291 31.136 29.762 0.138 0.000 1.681 47 H HN 0.727 nan 8.280 nan 0.000 0.521 48 R N 0.631 121.266 120.500 0.225 0.000 3.815 48 R HA -0.211 4.129 4.340 0.000 0.000 0.470 48 R C 0.884 177.165 176.300 -0.032 0.000 0.241 48 R CA 1.613 57.783 56.100 0.118 0.000 1.481 48 R CB -0.623 29.811 30.300 0.223 0.000 0.988 48 R HN 0.871 nan 8.270 nan 0.000 0.570 49 E N 1.910 121.934 120.200 -0.294 0.000 2.476 49 E HA 0.000 4.351 4.350 0.000 0.000 0.191 49 E C -0.139 176.210 176.600 -0.419 0.000 1.064 49 E CA 0.712 56.883 56.400 -0.381 0.000 0.866 49 E CB 0.029 29.449 29.700 -0.466 0.000 0.952 49 E HN 0.334 nan 8.360 nan 0.000 0.492 50 F N 1.693 121.698 119.950 0.091 0.000 2.335 50 F HA 0.299 4.826 4.527 0.000 0.000 0.365 50 F C 0.238 176.104 175.800 0.111 0.000 1.122 50 F CA -0.561 57.503 58.000 0.106 0.000 1.151 50 F CB 1.381 40.461 39.000 0.133 0.000 1.282 50 F HN -0.323 nan 8.300 nan 0.000 0.513 51 T N 2.011 116.708 114.554 0.238 0.000 2.779 51 T HA 0.475 4.825 4.350 0.000 0.000 0.280 51 T C -0.059 174.801 174.700 0.267 0.000 0.987 51 T CA -0.556 61.675 62.100 0.219 0.000 0.966 51 T CB 1.289 70.273 68.868 0.193 0.000 0.933 51 T HN 0.393 nan 8.240 nan 0.000 0.442 52 T N 3.063 117.767 114.554 0.250 0.000 2.863 52 T HA 0.599 4.949 4.350 0.000 0.000 0.285 52 T C -1.213 173.635 174.700 0.247 0.000 1.009 52 T CA -0.625 61.620 62.100 0.242 0.000 0.989 52 T CB 1.010 69.969 68.868 0.153 0.000 1.004 52 T HN 0.491 nan 8.240 nan 0.000 0.455 53 W N 1.230 122.549 121.300 0.032 0.000 3.031 53 W HA 0.688 5.348 4.660 0.000 0.000 0.337 53 W C -0.120 176.406 176.519 0.012 0.000 1.187 53 W CA -0.983 56.373 57.345 0.019 0.000 1.166 53 W CB 1.600 31.068 29.460 0.014 0.000 1.437 53 W HN 0.432 nan 8.180 nan 0.000 0.551 54 R N 1.525 122.147 120.500 0.203 0.000 2.740 54 R HA 0.920 5.260 4.340 0.000 0.000 0.282 54 R C -1.007 175.381 176.300 0.146 0.000 0.969 54 R CA -0.539 55.634 56.100 0.122 0.000 0.918 54 R CB 1.814 32.139 30.300 0.042 0.000 1.175 54 R HN 0.622 nan 8.270 nan 0.000 0.464 55 A N 2.326 125.206 122.820 0.100 0.000 2.581 55 A HA 0.440 4.761 4.320 0.000 0.000 0.290 55 A C -1.669 175.943 177.584 0.047 0.000 1.119 55 A CA -0.789 51.301 52.037 0.088 0.000 0.670 55 A CB 1.721 20.781 19.000 0.100 0.000 1.280 55 A HN 0.720 nan 8.150 nan 0.000 0.425 56 E N -0.415 119.808 120.200 0.037 0.000 2.183 56 E HA 0.553 4.903 4.350 0.000 0.000 0.271 56 E C -1.825 174.783 176.600 0.014 0.000 0.919 56 E CA -0.708 55.705 56.400 0.020 0.000 0.781 56 E CB 2.296 32.006 29.700 0.017 0.000 1.140 56 E HN 0.396 nan 8.360 nan 0.000 0.402 57 L N 3.633 124.859 121.223 0.005 0.000 2.406 57 L HA 0.288 4.628 4.340 0.000 0.000 0.270 57 L C -1.191 175.677 176.870 -0.004 0.000 0.982 57 L CA -0.121 54.718 54.840 -0.000 0.000 0.843 57 L CB 0.987 43.043 42.059 -0.005 0.000 1.225 57 L HN 0.469 nan 8.230 nan 0.000 0.412 58 D N 4.221 124.619 120.400 -0.003 0.000 2.772 58 D HA -0.175 4.465 4.640 0.000 0.000 0.233 58 D C 1.125 177.423 176.300 -0.003 0.000 1.143 58 D CA 1.743 55.740 54.000 -0.004 0.000 0.700 58 D CB -1.169 39.627 40.800 -0.007 0.000 1.076 58 D HN 1.225 nan 8.370 nan 0.000 0.430 59 G N -1.281 107.518 108.800 -0.001 0.000 2.162 59 G HA2 -0.340 3.621 3.960 0.000 0.000 0.260 59 G HA3 -0.340 3.621 3.960 0.000 0.000 0.260 59 G C 0.142 175.041 174.900 -0.001 0.000 0.976 59 G CA 0.551 45.651 45.100 -0.000 0.000 0.655 59 G HN 0.325 nan 8.290 nan 0.000 0.533 60 K N 1.002 121.400 120.400 -0.003 0.000 2.292 60 K HA 0.463 4.783 4.320 0.000 0.000 0.257 60 K C -2.538 174.060 176.600 -0.004 0.000 0.940 60 K CA -2.134 54.149 56.287 -0.005 0.000 0.811 60 K CB 2.683 35.177 32.500 -0.010 0.000 1.120 60 K HN 0.117 nan 8.250 nan 0.000 0.428 61 P HA 0.123 nan 4.420 nan 0.000 0.271 61 P C -0.454 176.843 177.300 -0.006 0.000 1.216 61 P CA -0.277 62.823 63.100 -0.000 0.000 0.771 61 P CB 0.855 32.553 31.700 -0.002 0.000 0.864 62 V N 4.802 124.718 119.914 0.003 0.000 2.789 62 V HA 0.379 4.499 4.120 0.000 0.000 0.311 62 V C 0.319 176.422 176.094 0.015 0.000 1.073 62 V CA -0.845 61.452 62.300 -0.005 0.000 0.921 62 V CB 2.405 34.225 31.823 -0.004 0.000 1.009 62 V HN 0.415 nan 8.190 nan 0.000 0.426 63 I N 3.460 124.029 120.570 -0.001 0.000 2.498 63 I HA 0.587 4.757 4.170 0.000 0.000 0.301 63 I C -0.371 175.773 176.117 0.045 0.000 0.984 63 I CA -0.576 60.742 61.300 0.030 0.000 1.204 63 I CB 1.979 39.983 38.000 0.006 0.000 1.362 63 I HN 0.269 nan 8.210 nan 0.000 0.471 64 V N 4.493 124.467 119.914 0.100 0.000 2.525 64 V HA 0.401 4.521 4.120 0.000 0.000 0.299 64 V C -0.708 175.474 176.094 0.147 0.000 1.034 64 V CA -0.503 61.858 62.300 0.102 0.000 0.863 64 V CB 2.177 34.054 31.823 0.090 0.000 0.999 64 V HN 0.908 nan 8.190 nan 0.000 0.423 65 C N 4.993 124.376 119.300 0.139 0.000 2.551 65 C HA 0.713 5.173 4.460 0.000 0.000 0.332 65 C C 0.448 175.543 174.990 0.175 0.000 1.139 65 C CA -0.367 58.760 59.018 0.180 0.000 1.328 65 C CB 1.141 28.994 27.740 0.190 0.000 1.903 65 C HN 1.047 nan 8.230 nan 0.000 0.459 66 S N 3.390 119.194 115.700 0.173 0.000 2.565 66 S HA 0.352 4.822 4.470 0.000 0.000 0.276 66 S C 0.952 175.650 174.600 0.163 0.000 1.326 66 S CA 0.408 58.679 58.200 0.119 0.000 1.045 66 S CB 1.334 64.570 63.200 0.061 0.000 0.918 66 S HN 1.068 nan 8.310 nan 0.000 0.505 67 T N -0.674 113.940 114.554 0.100 0.000 3.037 67 T HA 0.512 4.862 4.350 0.000 0.000 0.252 67 T C 1.181 175.849 174.700 -0.053 0.000 1.073 67 T CA 0.294 62.464 62.100 0.117 0.000 1.091 67 T CB -0.915 68.010 68.868 0.095 0.000 0.935 67 T HN 1.966 nan 8.240 nan 0.000 0.488 68 G N 1.325 110.061 108.800 -0.107 0.000 2.795 68 G HA2 -0.094 3.867 3.960 0.000 0.000 0.664 68 G HA3 -0.094 3.867 3.960 0.000 0.000 0.664 68 G C -0.644 174.206 174.900 -0.082 0.000 1.381 68 G CA -0.570 44.435 45.100 -0.159 0.000 0.853 68 G HN 0.621 nan 8.290 nan 0.000 0.545 69 I N 1.983 122.507 120.570 -0.078 0.000 2.441 69 I HA 0.519 4.689 4.170 0.000 0.000 0.287 69 I C 1.125 177.223 176.117 -0.031 0.000 1.049 69 I CA 1.129 62.401 61.300 -0.046 0.000 1.381 69 I CB 0.754 38.724 38.000 -0.050 0.000 1.409 69 I HN 2.018 nan 8.210 nan 0.000 0.523 70 G N 3.835 112.626 108.800 -0.014 0.000 2.650 70 G HA2 -0.079 3.881 3.960 0.000 0.000 0.686 70 G HA3 -0.079 3.881 3.960 0.000 0.000 0.686 70 G C 0.522 175.418 174.900 -0.006 0.000 1.205 70 G CA -0.478 44.616 45.100 -0.009 0.000 0.781 70 G HN 0.944 nan 8.290 nan 0.000 0.648 71 G N 0.636 109.432 108.800 -0.008 0.000 2.442 71 G HA2 0.072 4.032 3.960 0.000 0.000 0.219 71 G HA3 0.072 4.032 3.960 0.000 0.000 0.219 71 G C 0.112 175.011 174.900 -0.002 0.000 1.141 71 G CA 2.061 47.155 45.100 -0.011 0.000 0.763 71 G HN 0.676 nan 8.290 nan 0.000 0.554 72 P HA -0.134 nan 4.420 nan 0.000 0.213 72 P C 2.493 179.819 177.300 0.044 0.000 1.170 72 P CA 2.460 65.562 63.100 0.003 0.000 0.898 72 P CB -0.261 31.436 31.700 -0.005 0.000 0.787 73 S N -1.894 113.838 115.700 0.053 0.000 2.399 73 S HA -0.135 4.335 4.470 0.000 0.000 0.231 73 S C 1.936 176.659 174.600 0.205 0.000 1.022 73 S CA 1.880 60.163 58.200 0.138 0.000 0.983 73 S CB -1.999 61.191 63.200 -0.017 0.000 0.803 73 S HN 0.103 nan 8.310 nan 0.000 0.480 74 T N 3.001 117.611 114.554 0.094 0.000 2.746 74 T HA -0.102 4.248 4.350 0.000 0.000 0.267 74 T C 2.340 177.055 174.700 0.025 0.000 1.039 74 T CA 1.797 63.937 62.100 0.067 0.000 1.142 74 T CB -0.702 68.168 68.868 0.004 0.000 0.866 74 T HN 0.800 nan 8.240 nan 0.000 0.444 75 S N 1.147 116.855 115.700 0.015 0.000 2.402 75 S HA 0.005 4.475 4.470 0.000 0.000 0.229 75 S C 2.062 176.677 174.600 0.024 0.000 1.021 75 S CA 0.633 58.836 58.200 0.005 0.000 0.974 75 S CB -0.691 62.595 63.200 0.144 0.000 0.800 75 S HN 0.476 nan 8.310 nan 0.000 0.484 76 I N 2.106 122.689 120.570 0.023 0.000 2.163 76 I HA -0.104 4.066 4.170 0.000 0.000 0.240 76 I C 3.118 179.164 176.117 -0.117 0.000 1.081 76 I CA 1.105 62.359 61.300 -0.076 0.000 1.353 76 I CB -0.722 37.149 38.000 -0.214 0.000 1.054 76 I HN 0.416 nan 8.210 nan 0.000 0.407 77 A N 0.477 123.262 122.820 -0.058 0.000 1.883 77 A HA -0.177 4.143 4.320 0.000 0.000 0.217 77 A C 2.404 180.010 177.584 0.036 0.000 1.186 77 A CA 1.984 54.002 52.037 -0.031 0.000 0.624 77 A CB -1.052 18.089 19.000 0.235 0.000 0.822 77 A HN 0.253 nan 8.150 nan 0.000 0.444 78 V N 0.182 120.086 119.914 -0.015 0.000 2.295 78 V HA -0.244 3.876 4.120 0.000 0.000 0.246 78 V C 2.642 178.686 176.094 -0.083 0.000 1.049 78 V CA 2.456 64.662 62.300 -0.157 0.000 1.024 78 V CB -0.784 30.761 31.823 -0.464 0.000 0.648 78 V HN 0.754 nan 8.190 nan 0.000 0.447 79 E N 0.961 121.129 120.200 -0.054 0.000 2.051 79 E HA -0.246 4.104 4.350 0.000 0.000 0.192 79 E C 2.090 178.722 176.600 0.053 0.000 0.991 79 E CA 1.958 58.366 56.400 0.014 0.000 0.799 79 E CB -0.335 29.400 29.700 0.059 0.000 0.748 79 E HN 0.663 nan 8.360 nan 0.000 0.449 80 E N -0.317 119.906 120.200 0.038 0.000 2.150 80 E HA -0.084 4.267 4.350 0.000 0.000 0.193 80 E C 2.182 178.825 176.600 0.073 0.000 0.985 80 E CA 0.802 57.230 56.400 0.046 0.000 0.814 80 E CB -0.070 29.634 29.700 0.006 0.000 0.752 80 E HN 0.304 nan 8.360 nan 0.000 0.466 81 L N 0.287 121.584 121.223 0.123 0.000 2.109 81 L HA -0.120 4.220 4.340 0.000 0.000 0.207 81 L C 2.518 179.504 176.870 0.192 0.000 1.086 81 L CA 0.806 55.748 54.840 0.171 0.000 0.760 81 L CB -0.337 41.902 42.059 0.301 0.000 0.910 81 L HN 0.146 nan 8.230 nan 0.000 0.437 82 A N -0.507 122.469 122.820 0.260 0.000 1.902 82 A HA -0.251 4.069 4.320 0.000 0.000 0.217 82 A C 2.178 179.834 177.584 0.120 0.000 1.181 82 A CA 1.417 53.591 52.037 0.230 0.000 0.623 82 A CB -0.463 18.651 19.000 0.190 0.000 0.818 82 A HN 0.439 nan 8.150 nan 0.000 0.443 83 Q N -1.203 118.653 119.800 0.093 0.000 2.234 83 Q HA -0.114 4.226 4.340 0.000 0.000 0.206 83 Q C 0.944 176.975 176.000 0.052 0.000 0.980 83 Q CA 0.942 56.783 55.803 0.064 0.000 0.869 83 Q CB -0.150 28.622 28.738 0.056 0.000 0.912 83 Q HN 0.479 nan 8.270 nan 0.000 0.436 84 L N -1.515 119.741 121.223 0.055 0.000 2.611 84 L HA 0.185 4.525 4.340 0.000 0.000 0.229 84 L C 1.275 178.160 176.870 0.026 0.000 1.137 84 L CA 1.218 56.079 54.840 0.035 0.000 0.901 84 L CB 0.308 42.386 42.059 0.032 0.000 1.098 84 L HN 0.308 nan 8.230 nan 0.000 0.456 85 G N -1.353 107.469 108.800 0.035 0.000 2.253 85 G HA2 -0.197 3.763 3.960 0.000 0.000 0.209 85 G HA3 -0.197 3.763 3.960 0.000 0.000 0.209 85 G C 0.427 175.326 174.900 -0.003 0.000 0.997 85 G CA -0.375 44.736 45.100 0.018 0.000 0.640 85 G HN 0.073 nan 8.290 nan 0.000 0.496 86 I N 1.473 122.029 120.570 -0.023 0.000 2.683 86 I HA 0.236 4.407 4.170 0.000 0.000 0.286 86 I C 1.396 177.467 176.117 -0.076 0.000 1.175 86 I CA 0.519 61.720 61.300 -0.166 0.000 1.429 86 I CB 0.865 38.632 38.000 -0.389 0.000 1.371 86 I HN 0.151 nan 8.210 nan 0.000 0.569 87 R N 3.032 123.459 120.500 -0.123 0.000 2.469 87 R HA 0.191 4.531 4.340 0.000 0.000 0.250 87 R C -0.171 176.162 176.300 0.055 0.000 0.909 87 R CA 0.231 56.359 56.100 0.046 0.000 1.050 87 R CB 0.567 30.886 30.300 0.032 0.000 1.256 87 R HN 0.544 nan 8.270 nan 0.000 0.550 88 T N 1.283 115.724 114.554 -0.187 0.000 2.848 88 T HA 0.607 4.957 4.350 0.000 0.000 0.285 88 T C -1.036 173.464 174.700 -0.333 0.000 0.995 88 T CA -0.284 61.762 62.100 -0.089 0.000 0.970 88 T CB 1.318 70.144 68.868 -0.070 0.000 0.976 88 T HN -0.182 nan 8.240 nan 0.000 0.441 89 F N 2.324 122.274 119.950 0.001 0.000 2.529 89 F HA 0.604 5.131 4.527 0.000 0.000 0.320 89 F C -0.393 175.407 175.800 -0.000 0.000 1.118 89 F CA -1.196 56.805 58.000 0.001 0.000 0.915 89 F CB 1.448 40.445 39.000 -0.004 0.000 1.161 89 F HN 0.224 nan 8.300 nan 0.000 0.445 90 L N 3.965 125.271 121.223 0.138 0.000 2.342 90 L HA 0.539 4.879 4.340 0.000 0.000 0.276 90 L C -0.210 176.710 176.870 0.083 0.000 0.997 90 L CA -0.679 54.211 54.840 0.083 0.000 0.838 90 L CB 1.911 43.990 42.059 0.033 0.000 1.224 90 L HN 0.608 nan 8.230 nan 0.000 0.416 91 R N 4.446 124.990 120.500 0.074 0.000 2.297 91 R HA 0.587 4.927 4.340 0.000 0.000 0.308 91 R C -1.066 175.256 176.300 0.038 0.000 1.029 91 R CA -0.404 55.731 56.100 0.059 0.000 0.929 91 R CB 1.444 31.773 30.300 0.049 0.000 1.046 91 R HN 0.673 nan 8.270 nan 0.000 0.461 92 I N 4.568 125.157 120.570 0.032 0.000 2.410 92 I HA 0.557 4.727 4.170 0.000 0.000 0.286 92 I C -0.752 175.376 176.117 0.019 0.000 1.009 92 I CA -0.294 61.019 61.300 0.022 0.000 1.111 92 I CB 1.474 39.483 38.000 0.015 0.000 1.262 92 I HN 0.858 nan 8.210 nan 0.000 0.443 93 G N 4.243 113.055 108.800 0.019 0.000 3.176 93 G HA2 0.680 4.640 3.960 0.000 0.000 0.272 93 G HA3 0.680 4.640 3.960 0.000 0.000 0.272 93 G C -0.975 173.936 174.900 0.019 0.000 1.349 93 G CA -0.414 44.696 45.100 0.018 0.000 0.953 93 G HN 0.538 nan 8.290 nan 0.000 0.559 94 T N -2.898 111.670 114.554 0.023 0.000 2.912 94 T HA 0.727 5.077 4.350 0.000 0.000 0.288 94 T C -0.461 174.263 174.700 0.042 0.000 1.030 94 T CA -0.602 61.514 62.100 0.028 0.000 1.020 94 T CB 2.029 70.913 68.868 0.026 0.000 1.056 94 T HN 0.854 nan 8.240 nan 0.000 0.480 95 T N -0.213 114.366 114.554 0.042 0.000 2.821 95 T HA 0.683 5.033 4.350 0.000 0.000 0.306 95 T C -0.732 173.993 174.700 0.042 0.000 1.313 95 T CA -0.427 61.701 62.100 0.046 0.000 1.012 95 T CB 1.426 70.313 68.868 0.032 0.000 1.298 95 T HN 1.173 nan 8.240 nan 0.000 0.502 96 G N 1.347 110.175 108.800 0.047 0.000 2.422 96 G HA2 0.660 4.620 3.960 0.000 0.000 0.317 96 G HA3 0.660 4.620 3.960 0.000 0.000 0.317 96 G C -0.102 174.809 174.900 0.018 0.000 1.210 96 G CA -0.200 44.923 45.100 0.038 0.000 0.930 96 G HN 0.958 nan 8.290 nan 0.000 0.468 97 A N 2.206 125.015 122.820 -0.018 0.000 2.371 97 A HA 0.591 4.911 4.320 0.000 0.000 0.257 97 A C 1.003 178.545 177.584 -0.070 0.000 1.089 97 A CA -0.478 51.516 52.037 -0.072 0.000 0.794 97 A CB 0.280 19.218 19.000 -0.105 0.000 1.029 97 A HN 1.297 nan 8.150 nan 0.000 0.488 98 I N -2.295 118.206 120.570 -0.116 0.000 4.050 98 I HA 0.280 4.450 4.170 0.000 0.000 0.327 98 I C -0.317 175.742 176.117 -0.096 0.000 1.473 98 I CA -0.320 60.927 61.300 -0.088 0.000 1.124 98 I CB 0.197 38.120 38.000 -0.128 0.000 1.129 98 I HN 0.328 nan 8.210 nan 0.000 0.428 99 Q N 1.628 121.327 119.800 -0.167 0.000 2.342 99 Q HA 0.429 4.769 4.340 0.000 0.000 0.267 99 Q C -2.085 173.775 176.000 -0.233 0.000 1.038 99 Q CA -1.805 53.877 55.803 -0.201 0.000 0.832 99 Q CB 2.323 30.850 28.738 -0.351 0.000 1.323 99 Q HN -0.064 nan 8.270 nan 0.000 0.448 100 P HA -0.168 nan 4.420 nan 0.000 0.216 100 P C 0.798 178.056 177.300 -0.071 0.000 1.153 100 P CA 1.577 64.642 63.100 -0.058 0.000 0.848 100 P CB 0.078 31.787 31.700 0.015 0.000 0.787 101 H N -2.200 116.836 119.070 -0.056 0.000 2.559 101 H HA 0.134 4.690 4.556 0.000 0.000 0.273 101 H C 0.506 175.783 175.328 -0.086 0.000 1.000 101 H CA 0.044 56.063 56.048 -0.050 0.000 1.195 101 H CB -1.091 28.646 29.762 -0.042 0.000 1.368 101 H HN 0.091 nan 8.280 nan 0.000 0.592 102 I N 1.798 122.036 120.570 -0.553 0.000 2.353 102 I HA 0.184 4.354 4.170 0.000 0.000 0.293 102 I C -0.402 175.635 176.117 -0.133 0.000 0.992 102 I CA -0.418 60.634 61.300 -0.413 0.000 1.268 102 I CB 1.328 38.985 38.000 -0.572 0.000 1.387 102 I HN 0.330 nan 8.210 nan 0.000 0.478 103 N N 3.929 122.628 118.700 -0.001 0.000 2.404 103 N HA 0.425 5.165 4.740 0.000 0.000 0.297 103 N C -0.879 174.642 175.510 0.018 0.000 1.163 103 N CA -0.834 52.224 53.050 0.012 0.000 0.864 103 N CB 2.064 40.575 38.487 0.040 0.000 1.247 103 N HN 0.190 nan 8.380 nan 0.000 0.510 104 V N 1.156 121.075 119.914 0.008 0.000 2.694 104 V HA 0.195 4.315 4.120 0.000 0.000 0.306 104 V C 1.421 177.523 176.094 0.012 0.000 1.054 104 V CA 1.596 63.900 62.300 0.008 0.000 1.161 104 V CB 0.247 32.072 31.823 0.003 0.000 0.916 104 V HN 1.092 nan 8.190 nan 0.000 0.490 105 G N 3.678 112.484 108.800 0.010 0.000 2.254 105 G HA2 -0.188 3.772 3.960 0.000 0.000 0.225 105 G HA3 -0.188 3.772 3.960 0.000 0.000 0.225 105 G C -0.026 174.893 174.900 0.033 0.000 1.003 105 G CA 0.053 45.154 45.100 0.002 0.000 0.622 105 G HN 0.682 nan 8.290 nan 0.000 0.507 106 D N -0.006 120.428 120.400 0.057 0.000 2.368 106 D HA 0.455 5.095 4.640 0.000 0.000 0.240 106 D C 0.411 176.760 176.300 0.082 0.000 1.169 106 D CA 0.356 54.410 54.000 0.090 0.000 0.906 106 D CB 1.909 42.816 40.800 0.178 0.000 1.187 106 D HN 0.566 nan 8.370 nan 0.000 0.435 107 V N 2.278 122.237 119.914 0.074 0.000 2.459 107 V HA 0.469 4.589 4.120 0.000 0.000 0.295 107 V C -1.011 175.126 176.094 0.072 0.000 1.029 107 V CA -0.580 61.756 62.300 0.060 0.000 0.874 107 V CB 0.894 32.741 31.823 0.041 0.000 0.985 107 V HN 0.341 nan 8.190 nan 0.000 0.438 108 L N 6.812 128.075 121.223 0.067 0.000 2.341 108 L HA 0.649 4.989 4.340 0.000 0.000 0.278 108 L C -0.761 176.136 176.870 0.045 0.000 1.005 108 L CA -0.901 53.983 54.840 0.074 0.000 0.818 108 L CB 1.996 44.091 42.059 0.061 0.000 1.259 108 L HN 0.363 nan 8.230 nan 0.000 0.418 109 V N 1.599 121.539 119.914 0.044 0.000 2.384 109 V HA 0.305 4.425 4.120 0.000 0.000 0.287 109 V C 0.176 176.287 176.094 0.027 0.000 1.020 109 V CA -0.416 61.900 62.300 0.026 0.000 0.850 109 V CB 1.818 33.650 31.823 0.014 0.000 0.987 109 V HN 0.752 nan 8.190 nan 0.000 0.436 110 T N 3.388 117.953 114.554 0.019 0.000 2.749 110 T HA 0.204 4.554 4.350 0.000 0.000 0.295 110 T C 1.309 176.021 174.700 0.020 0.000 0.936 110 T CA 0.167 62.275 62.100 0.014 0.000 1.060 110 T CB 1.188 70.059 68.868 0.005 0.000 0.904 110 T HN 0.950 nan 8.240 nan 0.000 0.500 111 T N 0.580 115.148 114.554 0.023 0.000 2.976 111 T HA 0.496 4.846 4.350 0.000 0.000 0.257 111 T C 0.728 175.445 174.700 0.029 0.000 1.051 111 T CA 0.253 62.375 62.100 0.036 0.000 1.141 111 T CB 0.184 69.078 68.868 0.043 0.000 0.881 111 T HN 0.764 nan 8.240 nan 0.000 0.461 112 A N -0.022 122.804 122.820 0.011 0.000 2.601 112 A HA 0.694 5.014 4.320 0.000 0.000 0.291 112 A C -1.090 176.483 177.584 -0.019 0.000 1.075 112 A CA -0.847 51.191 52.037 0.003 0.000 0.671 112 A CB 1.276 20.275 19.000 -0.001 0.000 1.277 112 A HN 0.219 nan 8.150 nan 0.000 0.417 113 S N -0.548 115.139 115.700 -0.022 0.000 2.568 113 S HA 0.622 5.092 4.470 0.000 0.000 0.293 113 S C -0.567 173.987 174.600 -0.076 0.000 1.089 113 S CA -0.565 57.603 58.200 -0.054 0.000 0.945 113 S CB 1.765 64.942 63.200 -0.038 0.000 1.077 113 S HN 0.906 nan 8.310 nan 0.000 0.485 114 V N 2.875 122.694 119.914 -0.159 0.000 2.470 114 V HA 0.225 4.346 4.120 0.000 0.000 0.276 114 V C 0.467 176.488 176.094 -0.122 0.000 1.040 114 V CA -0.162 62.007 62.300 -0.219 0.000 1.008 114 V CB 0.136 31.627 31.823 -0.553 0.000 0.990 114 V HN 0.687 nan 8.190 nan 0.000 0.477 115 R N 5.502 125.983 120.500 -0.031 0.000 2.612 115 R HA 0.316 4.656 4.340 0.000 0.000 0.273 115 R C 0.029 176.380 176.300 0.085 0.000 1.376 115 R CA -0.092 56.028 56.100 0.034 0.000 1.171 115 R CB 0.067 30.408 30.300 0.070 0.000 1.151 115 R HN 0.664 nan 8.270 nan 0.000 0.560 116 L N 2.452 123.732 121.223 0.094 0.000 2.928 116 L HA 0.154 4.494 4.340 0.000 0.000 0.246 116 L C 0.182 177.147 176.870 0.159 0.000 1.239 116 L CA -0.274 54.691 54.840 0.210 0.000 1.035 116 L CB -0.562 41.661 42.059 0.273 0.000 1.360 116 L HN 0.550 nan 8.230 nan 0.000 0.529 117 D N -1.319 119.144 120.400 0.106 0.000 2.525 117 D HA 0.321 4.961 4.640 0.000 0.000 0.249 117 D C 0.717 177.061 176.300 0.074 0.000 1.072 117 D CA -0.374 53.669 54.000 0.070 0.000 1.067 117 D CB 2.002 42.825 40.800 0.038 0.000 1.282 117 D HN -0.071 nan 8.370 nan 0.000 0.587 118 G N -1.194 107.628 108.800 0.036 0.000 2.748 118 G HA2 0.240 4.200 3.960 0.000 0.000 0.204 118 G HA3 0.240 4.200 3.960 0.000 0.000 0.204 118 G C 1.278 176.145 174.900 -0.054 0.000 1.095 118 G CA 0.596 45.716 45.100 0.032 0.000 0.775 118 G HN 0.610 nan 8.290 nan 0.000 0.531 119 A N 1.836 124.582 122.820 -0.122 0.000 1.933 119 A HA -0.024 4.296 4.320 0.000 0.000 0.218 119 A C 2.689 180.344 177.584 0.119 0.000 1.175 119 A CA 2.465 54.395 52.037 -0.177 0.000 0.628 119 A CB -0.738 18.227 19.000 -0.058 0.000 0.814 119 A HN 0.744 nan 8.150 nan 0.000 0.444 120 S N 0.262 116.043 115.700 0.136 0.000 2.400 120 S HA -0.128 4.342 4.470 0.000 0.000 0.232 120 S C 1.721 176.468 174.600 0.245 0.000 1.025 120 S CA 1.523 59.843 58.200 0.199 0.000 0.993 120 S CB -0.780 62.484 63.200 0.107 0.000 0.808 120 S HN 0.455 nan 8.310 nan 0.000 0.478 121 L N 0.710 122.058 121.223 0.209 0.000 2.362 121 L HA 0.004 4.344 4.340 0.000 0.000 0.219 121 L C 2.188 179.184 176.870 0.211 0.000 1.134 121 L CA 1.058 56.019 54.840 0.201 0.000 0.807 121 L CB -0.685 41.493 42.059 0.197 0.000 0.927 121 L HN 0.511 nan 8.230 nan 0.000 0.447 122 H N -1.901 117.148 119.070 -0.034 0.000 2.539 122 H HA 0.046 4.602 4.556 0.000 0.000 0.267 122 H C 1.134 176.118 175.328 -0.574 0.000 0.982 122 H CA 0.305 56.183 56.048 -0.283 0.000 1.146 122 H CB 0.445 29.990 29.762 -0.362 0.000 1.382 122 H HN 0.334 nan 8.280 nan 0.000 0.577 123 F N -0.268 119.701 119.950 0.030 0.000 2.699 123 F HA 0.431 4.958 4.527 0.000 0.000 0.295 123 F C 0.791 176.502 175.800 -0.148 0.000 1.052 123 F CA -0.035 57.923 58.000 -0.069 0.000 1.239 123 F CB 1.059 39.997 39.000 -0.103 0.000 1.018 123 F HN -0.040 nan 8.300 nan 0.000 0.627 124 A N 0.589 123.428 122.820 0.033 0.000 2.566 124 A HA 0.606 4.926 4.320 0.000 0.000 0.297 124 A C -2.775 174.834 177.584 0.041 0.000 1.059 124 A CA -1.409 50.584 52.037 -0.073 0.000 0.691 124 A CB 0.631 19.395 19.000 -0.394 0.000 1.282 124 A HN -0.162 nan 8.150 nan 0.000 0.401 125 P HA 0.043 nan 4.420 nan 0.000 0.270 125 P C 0.872 178.253 177.300 0.135 0.000 1.227 125 P CA -0.240 62.913 63.100 0.089 0.000 0.788 125 P CB 0.636 32.385 31.700 0.081 0.000 0.926 126 L N 1.649 122.940 121.223 0.114 0.000 2.129 126 L HA -0.205 4.135 4.340 0.000 0.000 0.212 126 L C 2.291 179.241 176.870 0.133 0.000 1.087 126 L CA 1.931 56.843 54.840 0.122 0.000 0.757 126 L CB -1.340 40.778 42.059 0.097 0.000 0.896 126 L HN 0.474 nan 8.230 nan 0.000 0.434 127 E N -1.104 119.171 120.200 0.125 0.000 2.338 127 E HA -0.241 4.109 4.350 0.000 0.000 0.197 127 E C 0.750 177.424 176.600 0.124 0.000 1.007 127 E CA 0.089 56.552 56.400 0.104 0.000 0.849 127 E CB -0.774 28.975 29.700 0.081 0.000 0.774 127 E HN 0.408 nan 8.360 nan 0.000 0.506 128 F N 4.281 124.253 119.950 0.037 0.000 2.443 128 F HA 0.242 4.769 4.527 0.000 0.000 0.353 128 F C -2.037 173.781 175.800 0.031 0.000 1.101 128 F CA -2.751 55.270 58.000 0.035 0.000 1.226 128 F CB 0.716 39.742 39.000 0.044 0.000 1.140 128 F HN -0.172 nan 8.300 nan 0.000 0.557 129 P HA 0.169 nan 4.420 nan 0.000 0.280 129 P C -1.291 176.077 177.300 0.114 0.000 1.244 129 P CA -0.418 62.632 63.100 -0.085 0.000 0.784 129 P CB 1.306 32.880 31.700 -0.210 0.000 0.913 130 A N 3.968 126.859 122.820 0.118 0.000 3.091 130 A HA 0.264 4.584 4.320 0.000 0.000 0.264 130 A C 0.306 177.931 177.584 0.068 0.000 1.673 130 A CA -0.403 51.708 52.037 0.123 0.000 1.362 130 A CB -0.897 18.145 19.000 0.071 0.000 1.137 130 A HN 0.468 nan 8.150 nan 0.000 0.617 131 V N 1.451 121.408 119.914 0.072 0.000 2.644 131 V HA 0.685 4.805 4.120 0.000 0.000 0.295 131 V C 0.663 176.796 176.094 0.064 0.000 1.053 131 V CA -0.131 62.196 62.300 0.044 0.000 0.987 131 V CB 1.370 33.199 31.823 0.009 0.000 1.006 131 V HN 0.859 nan 8.190 nan 0.000 0.472 132 A N 4.154 127.009 122.820 0.058 0.000 2.304 132 A HA 0.434 4.754 4.320 0.000 0.000 0.271 132 A C -0.029 177.607 177.584 0.087 0.000 1.091 132 A CA -0.328 51.746 52.037 0.062 0.000 0.812 132 A CB 0.293 19.321 19.000 0.047 0.000 1.056 132 A HN 1.022 nan 8.150 nan 0.000 0.489 133 D N 0.135 120.586 120.400 0.085 0.000 2.424 133 D HA 0.080 4.720 4.640 0.000 0.000 0.244 133 D C 0.690 177.065 176.300 0.124 0.000 1.134 133 D CA 0.065 54.130 54.000 0.109 0.000 0.881 133 D CB 0.125 40.978 40.800 0.089 0.000 1.191 133 D HN 0.407 nan 8.370 nan 0.000 0.445 134 F N 2.817 122.780 119.950 0.021 0.000 2.126 134 F HA -0.150 4.378 4.527 0.000 0.000 0.299 134 F C 1.834 177.643 175.800 0.015 0.000 1.096 134 F CA 1.403 59.411 58.000 0.014 0.000 1.255 134 F CB 0.196 39.202 39.000 0.011 0.000 0.997 134 F HN 0.535 nan 8.300 nan 0.000 0.479 135 E N -0.546 119.609 120.200 -0.075 0.000 2.072 135 E HA -0.221 4.129 4.350 0.000 0.000 0.191 135 E C 2.310 178.816 176.600 -0.157 0.000 0.985 135 E CA 1.472 57.775 56.400 -0.162 0.000 0.801 135 E CB -0.454 29.235 29.700 -0.018 0.000 0.750 135 E HN 0.459 nan 8.360 nan 0.000 0.452 136 C N 0.556 119.811 119.300 -0.075 0.000 2.446 136 C HA -0.084 4.377 4.460 0.000 0.000 0.277 136 C C 2.884 177.825 174.990 -0.082 0.000 1.275 136 C CA 0.987 59.974 59.018 -0.052 0.000 1.727 136 C CB -0.937 26.804 27.740 0.001 0.000 2.010 136 C HN 0.494 nan 8.230 nan 0.000 0.486 137 T N 0.793 115.287 114.554 -0.100 0.000 2.684 137 T HA -0.173 4.177 4.350 0.000 0.000 0.267 137 T C 1.823 176.422 174.700 -0.169 0.000 1.036 137 T CA 2.232 64.271 62.100 -0.101 0.000 1.148 137 T CB -0.571 68.257 68.868 -0.067 0.000 0.863 137 T HN 0.587 nan 8.240 nan 0.000 0.436 138 T N 2.028 116.389 114.554 -0.322 0.000 2.684 138 T HA -0.077 4.273 4.350 0.000 0.000 0.267 138 T C 2.399 176.991 174.700 -0.180 0.000 1.036 138 T CA 1.283 63.187 62.100 -0.326 0.000 1.148 138 T CB -0.636 67.920 68.868 -0.520 0.000 0.863 138 T HN 0.444 nan 8.240 nan 0.000 0.436 139 A N 1.118 123.847 122.820 -0.152 0.000 1.908 139 A HA -0.038 4.282 4.320 0.000 0.000 0.218 139 A C 2.330 179.871 177.584 -0.072 0.000 1.181 139 A CA 1.349 53.329 52.037 -0.094 0.000 0.627 139 A CB -0.913 18.043 19.000 -0.074 0.000 0.818 139 A HN 0.481 nan 8.150 nan 0.000 0.445 140 L N -0.661 120.522 121.223 -0.067 0.000 2.046 140 L HA -0.170 4.170 4.340 0.000 0.000 0.208 140 L C 2.568 179.410 176.870 -0.047 0.000 1.077 140 L CA 1.161 55.973 54.840 -0.046 0.000 0.747 140 L CB -0.554 41.485 42.059 -0.033 0.000 0.896 140 L HN 0.262 nan 8.230 nan 0.000 0.432 141 V N -0.056 119.823 119.914 -0.059 0.000 2.295 141 V HA -0.284 3.836 4.120 0.000 0.000 0.246 141 V C 2.383 178.447 176.094 -0.051 0.000 1.049 141 V CA 1.958 64.228 62.300 -0.051 0.000 1.024 141 V CB -0.553 31.237 31.823 -0.056 0.000 0.648 141 V HN 0.485 nan 8.190 nan 0.000 0.447 142 E N 0.529 120.694 120.200 -0.059 0.000 2.051 142 E HA -0.202 4.148 4.350 0.000 0.000 0.192 142 E C 2.347 178.919 176.600 -0.047 0.000 0.991 142 E CA 1.320 57.690 56.400 -0.051 0.000 0.799 142 E CB -0.402 29.266 29.700 -0.054 0.000 0.748 142 E HN 0.592 nan 8.360 nan 0.000 0.449 143 A N 1.816 124.607 122.820 -0.048 0.000 1.883 143 A HA -0.167 4.153 4.320 0.000 0.000 0.217 143 A C 2.459 180.013 177.584 -0.049 0.000 1.186 143 A CA 1.888 53.897 52.037 -0.046 0.000 0.624 143 A CB -0.754 18.222 19.000 -0.042 0.000 0.822 143 A HN 0.299 nan 8.150 nan 0.000 0.444 144 A N -0.556 122.237 122.820 -0.045 0.000 1.902 144 A HA 0.004 4.325 4.320 0.000 0.000 0.217 144 A C 2.395 179.947 177.584 -0.053 0.000 1.181 144 A CA 2.972 54.981 52.037 -0.046 0.000 0.623 144 A CB -0.945 18.033 19.000 -0.037 0.000 0.818 144 A HN 0.739 nan 8.150 nan 0.000 0.443 145 K N 0.147 120.518 120.400 -0.049 0.000 2.057 145 K HA -0.125 4.195 4.320 0.000 0.000 0.207 145 K C 2.325 178.896 176.600 -0.048 0.000 1.049 145 K CA 2.182 58.441 56.287 -0.046 0.000 0.931 145 K CB -1.571 30.905 32.500 -0.040 0.000 0.714 145 K HN 1.032 nan 8.250 nan 0.000 0.440 146 S N 0.935 116.605 115.700 -0.049 0.000 2.420 146 S HA -0.139 4.331 4.470 0.000 0.000 0.237 146 S C 1.890 176.453 174.600 -0.061 0.000 1.023 146 S CA 1.535 59.706 58.200 -0.049 0.000 0.991 146 S CB -0.786 62.386 63.200 -0.047 0.000 0.792 146 S HN 0.860 nan 8.310 nan 0.000 0.488 147 I N -3.234 117.288 120.570 -0.081 0.000 4.018 147 I HA 0.573 4.743 4.170 0.000 0.000 0.337 147 I C 1.151 177.203 176.117 -0.108 0.000 1.327 147 I CA -0.001 61.231 61.300 -0.113 0.000 1.100 147 I CB -0.313 37.581 38.000 -0.178 0.000 1.025 147 I HN 0.307 nan 8.210 nan 0.000 0.396 148 G N 2.119 110.875 108.800 -0.074 0.000 2.246 148 G HA2 -0.172 3.789 3.960 0.000 0.000 0.273 148 G HA3 -0.172 3.789 3.960 0.000 0.000 0.273 148 G C 0.245 175.119 174.900 -0.043 0.000 1.055 148 G CA 0.123 45.191 45.100 -0.053 0.000 0.851 148 G HN 0.939 nan 8.290 nan 0.000 0.500 149 A N -0.055 122.736 122.820 -0.048 0.000 2.327 149 A HA 0.769 5.089 4.320 0.000 0.000 0.283 149 A C 0.830 178.399 177.584 -0.025 0.000 1.127 149 A CA 0.474 52.507 52.037 -0.008 0.000 0.810 149 A CB 0.594 19.596 19.000 0.004 0.000 1.066 149 A HN 0.838 nan 8.150 nan 0.000 0.492 150 T N 3.122 117.668 114.554 -0.014 0.000 2.751 150 T HA 0.367 4.717 4.350 0.000 0.000 0.290 150 T C 0.235 174.852 174.700 -0.139 0.000 0.919 150 T CA 0.623 62.678 62.100 -0.074 0.000 1.136 150 T CB -0.265 68.586 68.868 -0.029 0.000 0.875 150 T HN 0.646 nan 8.240 nan 0.000 0.532 151 T N 4.254 118.670 114.554 -0.229 0.000 2.885 151 T HA 0.440 4.790 4.350 0.000 0.000 0.285 151 T C -0.577 173.869 174.700 -0.424 0.000 1.019 151 T CA -0.807 61.158 62.100 -0.224 0.000 1.010 151 T CB 1.058 69.866 68.868 -0.100 0.000 1.022 151 T HN 0.528 nan 8.240 nan 0.000 0.466 152 H N 0.622 119.713 119.070 0.036 0.000 2.667 152 H HA 0.537 5.093 4.556 0.000 0.000 0.353 152 H C -1.098 174.250 175.328 0.034 0.000 1.072 152 H CA -0.453 55.626 56.048 0.051 0.000 1.214 152 H CB 1.832 31.636 29.762 0.070 0.000 1.600 152 H HN 0.273 nan 8.280 nan 0.000 0.527 153 V N 2.245 122.244 119.914 0.141 0.000 2.495 153 V HA 0.771 4.891 4.120 0.000 0.000 0.298 153 V C 0.566 176.710 176.094 0.082 0.000 1.031 153 V CA -0.203 62.148 62.300 0.084 0.000 0.871 153 V CB 1.502 33.357 31.823 0.053 0.000 0.988 153 V HN 1.069 nan 8.190 nan 0.000 0.432 154 G N 2.882 111.716 108.800 0.057 0.000 2.336 154 G HA2 0.391 4.351 3.960 0.000 0.000 0.286 154 G HA3 0.391 4.351 3.960 0.000 0.000 0.286 154 G C -1.366 173.542 174.900 0.014 0.000 1.269 154 G CA -0.464 44.660 45.100 0.040 0.000 0.873 154 G HN 0.521 nan 8.290 nan 0.000 0.494 155 V N 0.748 120.660 119.914 -0.004 0.000 2.649 155 V HA 0.602 4.722 4.120 0.000 0.000 0.292 155 V C 0.370 176.421 176.094 -0.071 0.000 1.055 155 V CA 0.104 62.382 62.300 -0.036 0.000 1.023 155 V CB 1.233 33.029 31.823 -0.043 0.000 0.992 155 V HN 0.788 nan 8.190 nan 0.000 0.480 156 T N 3.301 117.800 114.554 -0.091 0.000 2.863 156 T HA 0.654 5.004 4.350 0.000 0.000 0.285 156 T C -0.163 174.428 174.700 -0.181 0.000 1.009 156 T CA -0.319 61.709 62.100 -0.120 0.000 0.989 156 T CB 1.702 70.531 68.868 -0.064 0.000 1.004 156 T HN 0.913 nan 8.240 nan 0.000 0.455 157 A N 2.139 124.808 122.820 -0.252 0.000 2.260 157 A HA 0.622 4.942 4.320 0.000 0.000 0.312 157 A C 0.361 177.917 177.584 -0.047 0.000 1.321 157 A CA -0.471 51.388 52.037 -0.298 0.000 0.928 157 A CB 0.325 18.994 19.000 -0.553 0.000 1.158 157 A HN 0.628 nan 8.150 nan 0.000 0.542 158 S N 2.289 117.962 115.700 -0.045 0.000 2.423 158 S HA 0.485 4.955 4.470 0.000 0.000 0.317 158 S C 0.063 174.679 174.600 0.026 0.000 1.065 158 S CA -0.305 57.900 58.200 0.008 0.000 1.111 158 S CB 0.271 63.467 63.200 -0.007 0.000 0.968 158 S HN 0.893 nan 8.310 nan 0.000 0.474 159 S N 3.308 119.021 115.700 0.022 0.000 2.525 159 S HA 0.334 4.804 4.470 0.000 0.000 0.290 159 S C 0.527 175.106 174.600 -0.035 0.000 1.152 159 S CA -0.631 57.557 58.200 -0.019 0.000 1.072 159 S CB 1.114 64.234 63.200 -0.133 0.000 1.027 159 S HN 0.729 nan 8.310 nan 0.000 0.500 160 D N 1.848 122.233 120.400 -0.026 0.000 2.348 160 D HA 0.088 4.728 4.640 0.000 0.000 0.216 160 D C 0.725 177.004 176.300 -0.035 0.000 0.970 160 D CA 0.924 54.913 54.000 -0.017 0.000 0.889 160 D CB 0.175 40.980 40.800 0.007 0.000 0.912 160 D HN 0.705 nan 8.370 nan 0.000 0.524 161 T N -3.875 110.624 114.554 -0.091 0.000 2.906 161 T HA 0.284 4.634 4.350 0.000 0.000 0.295 161 T C 0.436 175.065 174.700 -0.118 0.000 1.061 161 T CA -0.885 61.173 62.100 -0.070 0.000 1.000 161 T CB 1.266 70.075 68.868 -0.098 0.000 1.103 161 T HN -0.133 nan 8.240 nan 0.000 0.486 162 F N 0.478 120.291 119.950 -0.229 0.000 2.335 162 F HA 0.201 4.728 4.527 0.000 0.000 0.296 162 F C 0.927 176.370 175.800 -0.595 0.000 1.091 162 F CA 0.671 58.410 58.000 -0.436 0.000 1.399 162 F CB -0.097 38.572 39.000 -0.552 0.000 1.067 162 F HN 0.701 nan 8.300 nan 0.000 0.520 163 Y N 0.617 120.860 120.300 -0.094 0.000 2.344 163 Y HA 0.156 4.706 4.550 0.000 0.000 0.261 163 Y C -0.383 175.340 175.900 -0.295 0.000 1.080 163 Y CA 0.425 58.419 58.100 -0.176 0.000 1.151 163 Y CB -2.022 36.421 38.460 -0.029 0.000 1.059 163 Y HN -0.229 nan 8.280 nan 0.000 0.490 164 P HA -0.134 nan 4.420 nan 0.000 0.215 164 P C 1.559 178.594 177.300 -0.441 0.000 1.153 164 P CA 2.301 65.258 63.100 -0.239 0.000 0.853 164 P CB -0.262 31.343 31.700 -0.159 0.000 0.788 165 G N -0.139 108.289 108.800 -0.619 0.000 2.470 165 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 165 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 165 G C 1.374 175.909 174.900 -0.609 0.000 1.121 165 G CA 0.377 44.901 45.100 -0.960 0.000 0.766 165 G HN 0.401 nan 8.290 nan 0.000 0.553 166 Q N -0.632 118.773 119.800 -0.658 0.000 2.175 166 Q HA 0.216 4.556 4.340 0.000 0.000 0.225 166 Q C -0.038 175.686 176.000 -0.460 0.000 0.837 166 Q CA -0.299 54.882 55.803 -1.037 0.000 1.032 166 Q CB 0.489 28.466 28.738 -1.268 0.000 1.137 166 Q HN 0.591 nan 8.270 nan 0.000 0.483 167 E N 1.710 121.756 120.200 -0.255 0.000 2.199 167 E HA -0.252 4.098 4.350 0.000 0.000 0.208 167 E C -0.895 175.613 176.600 -0.154 0.000 1.310 167 E CA 0.192 56.501 56.400 -0.152 0.000 0.709 167 E CB -0.272 29.482 29.700 0.089 0.000 1.127 167 E HN 0.308 nan 8.360 nan 0.000 0.354 168 R N 0.183 120.554 120.500 -0.216 0.000 2.368 168 R HA 0.222 4.562 4.340 0.000 0.000 0.302 168 R C 0.142 176.367 176.300 -0.124 0.000 1.002 168 R CA -0.261 55.807 56.100 -0.054 0.000 0.929 168 R CB 0.561 30.867 30.300 0.010 0.000 1.073 168 R HN 0.223 nan 8.270 nan 0.000 0.464 169 Y N -0.023 120.313 120.300 0.060 0.000 2.442 169 Y HA -0.007 4.543 4.550 0.000 0.000 0.250 169 Y C 0.734 176.661 175.900 0.044 0.000 1.113 169 Y CA -0.246 57.880 58.100 0.044 0.000 1.273 169 Y CB 0.504 38.980 38.460 0.026 0.000 1.138 169 Y HN 0.547 nan 8.280 nan 0.000 0.522 170 D N 1.694 122.215 120.400 0.201 0.000 2.848 170 D HA -0.002 4.638 4.640 0.000 0.000 0.232 170 D C 0.318 176.675 176.300 0.096 0.000 1.107 170 D CA 0.385 54.470 54.000 0.143 0.000 1.020 170 D CB -0.480 40.411 40.800 0.153 0.000 1.148 170 D HN 0.271 nan 8.370 nan 0.000 0.453 171 T N -3.854 110.725 114.554 0.041 0.000 2.773 171 T HA 0.217 4.568 4.350 0.000 0.000 0.278 171 T C 0.922 175.615 174.700 -0.011 0.000 1.011 171 T CA -0.985 61.085 62.100 -0.050 0.000 1.014 171 T CB 1.152 69.953 68.868 -0.112 0.000 1.293 171 T HN 0.115 nan 8.240 nan 0.000 0.554 172 Y N 1.266 121.492 120.300 -0.123 0.000 2.128 172 Y HA -0.135 4.415 4.550 0.000 0.000 0.284 172 Y C 2.760 178.635 175.900 -0.042 0.000 1.154 172 Y CA 2.580 60.634 58.100 -0.078 0.000 1.149 172 Y CB -0.317 38.088 38.460 -0.092 0.000 0.976 172 Y HN 0.731 nan 8.280 nan 0.000 0.505 173 S N -0.752 114.808 115.700 -0.234 0.000 2.446 173 S HA 0.123 4.593 4.470 0.000 0.000 0.225 173 S C 1.758 176.274 174.600 -0.139 0.000 1.016 173 S CA 0.539 58.573 58.200 -0.276 0.000 0.943 173 S CB -0.565 62.579 63.200 -0.092 0.000 0.786 173 S HN 0.993 nan 8.310 nan 0.000 0.508 174 G N 1.687 110.453 108.800 -0.058 0.000 2.225 174 G HA2 -0.272 3.688 3.960 0.000 0.000 0.267 174 G HA3 -0.272 3.688 3.960 0.000 0.000 0.267 174 G C -0.019 174.954 174.900 0.120 0.000 1.024 174 G CA 0.521 45.648 45.100 0.044 0.000 0.784 174 G HN 0.742 nan 8.290 nan 0.000 0.507 175 R N -0.705 119.819 120.500 0.040 0.000 2.725 175 R HA 0.679 5.019 4.340 0.000 0.000 0.277 175 R C -1.348 174.915 176.300 -0.062 0.000 0.987 175 R CA -0.567 55.571 56.100 0.062 0.000 0.901 175 R CB 2.188 32.512 30.300 0.040 0.000 1.207 175 R HN 0.263 nan 8.270 nan 0.000 0.463 176 V N 3.452 123.335 119.914 -0.052 0.000 2.531 176 V HA 0.258 4.378 4.120 0.000 0.000 0.301 176 V C 0.379 176.508 176.094 0.059 0.000 1.034 176 V CA -0.940 61.301 62.300 -0.097 0.000 0.865 176 V CB 1.794 33.448 31.823 -0.282 0.000 0.995 176 V HN 0.615 nan 8.190 nan 0.000 0.424 177 V N 6.230 126.205 119.914 0.102 0.000 2.928 177 V HA -0.004 4.117 4.120 0.000 0.000 0.307 177 V C 1.929 178.122 176.094 0.165 0.000 1.105 177 V CA 1.027 63.414 62.300 0.146 0.000 1.223 177 V CB 0.909 32.847 31.823 0.193 0.000 0.930 177 V HN 1.042 nan 8.190 nan 0.000 0.499 178 R N 4.214 124.787 120.500 0.121 0.000 2.133 178 R HA -0.287 4.053 4.340 0.000 0.000 0.245 178 R C 2.030 178.368 176.300 0.064 0.000 1.137 178 R CA 3.087 59.239 56.100 0.087 0.000 0.947 178 R CB -1.081 29.258 30.300 0.065 0.000 0.865 178 R HN 0.991 nan 8.270 nan 0.000 0.437 179 H N -1.051 118.002 119.070 -0.029 0.000 2.394 179 H HA -0.158 4.398 4.556 0.000 0.000 0.297 179 H C 1.000 176.139 175.328 -0.314 0.000 1.113 179 H CA 2.434 58.368 56.048 -0.190 0.000 1.277 179 H CB -0.183 29.422 29.762 -0.262 0.000 1.370 179 H HN 0.395 nan 8.280 nan 0.000 0.506 180 F N -0.090 119.875 119.950 0.026 0.000 2.727 180 F HA 0.206 4.733 4.527 0.000 0.000 0.302 180 F C 0.973 176.753 175.800 -0.035 0.000 1.097 180 F CA -0.215 57.772 58.000 -0.020 0.000 1.330 180 F CB 0.270 39.306 39.000 0.059 0.000 1.084 180 F HN -0.089 nan 8.300 nan 0.000 0.578 181 K N 0.423 120.887 120.400 0.106 0.000 2.412 181 K HA 0.313 4.633 4.320 0.000 0.000 0.281 181 K C 1.221 177.841 176.600 0.033 0.000 1.027 181 K CA 0.855 57.210 56.287 0.114 0.000 0.989 181 K CB 0.363 32.926 32.500 0.105 0.000 0.935 181 K HN 0.315 nan 8.250 nan 0.000 0.475 182 G N 2.435 111.277 108.800 0.070 0.000 2.166 182 G HA2 -0.345 3.615 3.960 0.000 0.000 0.260 182 G HA3 -0.345 3.615 3.960 0.000 0.000 0.260 182 G C 0.754 175.584 174.900 -0.117 0.000 0.986 182 G CA 0.956 46.049 45.100 -0.012 0.000 0.683 182 G HN 0.770 nan 8.290 nan 0.000 0.527 183 S N -0.866 114.766 115.700 -0.115 0.000 2.387 183 S HA 0.046 4.516 4.470 0.000 0.000 0.226 183 S C 2.249 176.589 174.600 -0.433 0.000 1.026 183 S CA 1.549 59.534 58.200 -0.359 0.000 0.972 183 S CB -0.257 62.881 63.200 -0.104 0.000 0.814 183 S HN 0.667 nan 8.310 nan 0.000 0.477 184 M N 1.538 121.146 119.600 0.014 0.000 2.117 184 M HA -0.099 4.381 4.480 0.000 0.000 0.262 184 M C 2.343 178.658 176.300 0.025 0.000 1.065 184 M CA 2.034 57.443 55.300 0.183 0.000 1.114 184 M CB -0.260 32.520 32.600 0.299 0.000 1.361 184 M HN 0.487 nan 8.290 nan 0.000 0.408 185 E N -0.135 120.046 120.200 -0.033 0.000 2.110 185 E HA -0.286 4.064 4.350 0.000 0.000 0.193 185 E C 1.771 178.315 176.600 -0.093 0.000 0.988 185 E CA 1.647 58.022 56.400 -0.042 0.000 0.804 185 E CB 0.025 29.699 29.700 -0.043 0.000 0.745 185 E HN 0.573 nan 8.360 nan 0.000 0.458 186 E N -0.134 119.923 120.200 -0.237 0.000 2.047 186 E HA -0.171 4.179 4.350 0.000 0.000 0.191 186 E C 1.601 178.119 176.600 -0.136 0.000 0.987 186 E CA 1.729 57.950 56.400 -0.299 0.000 0.799 186 E CB -0.342 28.999 29.700 -0.597 0.000 0.752 186 E HN 0.414 nan 8.360 nan 0.000 0.449 187 W N 0.802 122.093 121.300 -0.016 0.000 2.358 187 W HA -0.179 4.481 4.660 0.000 0.000 0.303 187 W C 2.507 178.986 176.519 -0.066 0.000 1.208 187 W CA 0.635 57.949 57.345 -0.051 0.000 1.274 187 W CB -0.176 29.221 29.460 -0.106 0.000 1.138 187 W HN 0.172 nan 8.180 nan 0.000 0.515 188 Q N 0.389 120.276 119.800 0.145 0.000 2.050 188 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 188 Q C 2.477 178.511 176.000 0.056 0.000 0.980 188 Q CA 1.678 57.520 55.803 0.066 0.000 0.840 188 Q CB -0.709 28.049 28.738 0.033 0.000 0.898 188 Q HN 0.317 nan 8.270 nan 0.000 0.424 189 A N 0.617 123.461 122.820 0.041 0.000 2.070 189 A HA -0.105 4.215 4.320 0.000 0.000 0.220 189 A C 1.855 179.468 177.584 0.048 0.000 1.159 189 A CA 1.105 53.159 52.037 0.029 0.000 0.656 189 A CB -0.346 18.655 19.000 0.003 0.000 0.800 189 A HN 0.301 nan 8.150 nan 0.000 0.453 190 M N -1.492 118.160 119.600 0.087 0.000 2.561 190 M HA 0.185 4.665 4.480 0.000 0.000 0.238 190 M C 1.364 177.712 176.300 0.079 0.000 1.131 190 M CA 0.751 56.111 55.300 0.101 0.000 1.046 190 M CB 0.324 33.032 32.600 0.180 0.000 1.532 190 M HN 0.592 nan 8.290 nan 0.000 0.497 191 G N 0.504 109.345 108.800 0.068 0.000 2.176 191 G HA2 -0.212 3.748 3.960 0.000 0.000 0.253 191 G HA3 -0.212 3.748 3.960 0.000 0.000 0.253 191 G C 0.137 175.057 174.900 0.034 0.000 0.979 191 G CA -0.140 44.992 45.100 0.053 0.000 0.641 191 G HN 0.304 nan 8.290 nan 0.000 0.530 192 V N 2.130 122.060 119.914 0.026 0.000 2.617 192 V HA 0.131 4.251 4.120 0.000 0.000 0.304 192 V C 1.911 177.958 176.094 -0.078 0.000 1.040 192 V CA 1.359 63.631 62.300 -0.047 0.000 1.149 192 V CB 1.035 32.797 31.823 -0.102 0.000 0.914 192 V HN 0.421 nan 8.190 nan 0.000 0.487 193 M N 3.195 122.741 119.600 -0.091 0.000 2.287 193 M HA 0.107 4.587 4.480 0.000 0.000 0.266 193 M C 0.682 176.889 176.300 -0.155 0.000 1.079 193 M CA 1.004 56.237 55.300 -0.112 0.000 1.146 193 M CB -0.100 32.458 32.600 -0.071 0.000 1.374 193 M HN 0.940 nan 8.290 nan 0.000 0.435 194 N N -1.311 117.283 118.700 -0.176 0.000 3.106 194 N HA 0.225 4.966 4.740 0.000 0.000 0.253 194 N C -1.934 173.445 175.510 -0.219 0.000 1.506 194 N CA -0.698 52.249 53.050 -0.172 0.000 0.876 194 N CB 1.319 39.763 38.487 -0.072 0.000 1.452 194 N HN 0.062 nan 8.380 nan 0.000 0.542 195 Y N -0.619 119.638 120.300 -0.073 0.000 2.393 195 Y HA 0.449 4.999 4.550 0.000 0.000 0.341 195 Y C -0.074 175.779 175.900 -0.078 0.000 0.988 195 Y CA -0.496 57.548 58.100 -0.094 0.000 1.078 195 Y CB 1.866 40.253 38.460 -0.122 0.000 1.203 195 Y HN 0.782 nan 8.280 nan 0.000 0.453 196 E N 0.759 121.032 120.200 0.123 0.000 2.449 196 E HA 0.446 4.796 4.350 0.000 0.000 0.278 196 E C -1.244 175.380 176.600 0.041 0.000 1.059 196 E CA -0.851 55.587 56.400 0.062 0.000 0.854 196 E CB 1.255 30.980 29.700 0.042 0.000 1.465 196 E HN 0.542 nan 8.360 nan 0.000 0.462 197 M N -0.154 119.465 119.600 0.031 0.000 2.504 197 M HA 0.360 4.840 4.480 0.000 0.000 0.370 197 M C -0.357 175.948 176.300 0.009 0.000 1.110 197 M CA 0.162 55.472 55.300 0.017 0.000 0.938 197 M CB 0.628 33.243 32.600 0.024 0.000 1.460 197 M HN 0.555 nan 8.290 nan 0.000 0.535 198 E N -1.049 119.155 120.200 0.007 0.000 2.603 198 E HA 0.057 4.407 4.350 0.000 0.000 0.218 198 E C 1.756 178.348 176.600 -0.012 0.000 0.878 198 E CA 0.522 56.920 56.400 -0.003 0.000 1.348 198 E CB 0.377 30.078 29.700 0.001 0.000 1.318 198 E HN 0.310 nan 8.360 nan 0.000 0.673 199 S N 0.966 116.662 115.700 -0.006 0.000 2.370 199 S HA -0.158 4.312 4.470 0.000 0.000 0.226 199 S C 2.227 176.816 174.600 -0.017 0.000 1.033 199 S CA 1.124 59.317 58.200 -0.011 0.000 1.011 199 S CB -0.352 62.844 63.200 -0.005 0.000 0.852 199 S HN 0.236 nan 8.310 nan 0.000 0.457 200 A N 1.832 124.645 122.820 -0.011 0.000 1.865 200 A HA -0.075 4.245 4.320 0.000 0.000 0.217 200 A C 2.494 180.070 177.584 -0.013 0.000 1.191 200 A CA 2.327 54.363 52.037 -0.001 0.000 0.623 200 A CB -1.797 17.209 19.000 0.010 0.000 0.826 200 A HN 0.588 nan 8.150 nan 0.000 0.444 201 T N -0.053 114.484 114.554 -0.028 0.000 2.708 201 T HA -0.125 4.225 4.350 0.000 0.000 0.266 201 T C 1.866 176.472 174.700 -0.157 0.000 1.037 201 T CA 1.495 63.555 62.100 -0.067 0.000 1.146 201 T CB -0.422 68.415 68.868 -0.052 0.000 0.865 201 T HN 0.336 nan 8.240 nan 0.000 0.435 202 L N 1.185 122.331 121.223 -0.128 0.000 1.970 202 L HA -0.022 4.318 4.340 0.000 0.000 0.212 202 L C 2.202 178.976 176.870 -0.160 0.000 1.071 202 L CA 1.738 56.478 54.840 -0.168 0.000 0.751 202 L CB -0.776 41.225 42.059 -0.095 0.000 0.889 202 L HN 0.247 nan 8.230 nan 0.000 0.432 203 L N -1.315 119.862 121.223 -0.076 0.000 2.046 203 L HA -0.187 4.153 4.340 0.000 0.000 0.208 203 L C 2.343 179.205 176.870 -0.014 0.000 1.077 203 L CA 1.670 56.494 54.840 -0.027 0.000 0.747 203 L CB -1.264 40.804 42.059 0.015 0.000 0.896 203 L HN 0.329 nan 8.230 nan 0.000 0.432 204 T N 0.724 115.262 114.554 -0.027 0.000 2.701 204 T HA -0.209 4.141 4.350 0.000 0.000 0.263 204 T C 1.883 176.471 174.700 -0.187 0.000 1.040 204 T CA 1.890 63.984 62.100 -0.010 0.000 1.147 204 T CB -0.282 68.598 68.868 0.020 0.000 0.865 204 T HN 0.439 nan 8.240 nan 0.000 0.426 205 M N 0.374 119.736 119.600 -0.397 0.000 2.213 205 M HA -0.051 4.430 4.480 0.000 0.000 0.263 205 M C 2.277 178.312 176.300 -0.442 0.000 1.062 205 M CA 1.579 56.424 55.300 -0.758 0.000 1.105 205 M CB -1.152 30.541 32.600 -1.512 0.000 1.385 205 M HN 0.192 nan 8.290 nan 0.000 0.417 206 C N 1.240 120.356 119.300 -0.307 0.000 2.500 206 C HA 0.169 4.629 4.460 0.000 0.000 0.279 206 C C 3.295 178.252 174.990 -0.055 0.000 1.288 206 C CA 0.991 59.899 59.018 -0.184 0.000 1.710 206 C CB -1.113 26.537 27.740 -0.150 0.000 2.052 206 C HN 0.768 nan 8.230 nan 0.000 0.488 207 A N 0.978 123.804 122.820 0.010 0.000 2.024 207 A HA -0.142 4.178 4.320 0.000 0.000 0.220 207 A C 2.117 179.789 177.584 0.148 0.000 1.164 207 A CA 2.190 54.310 52.037 0.139 0.000 0.643 207 A CB -0.579 18.590 19.000 0.283 0.000 0.806 207 A HN 0.728 nan 8.150 nan 0.000 0.451 208 S N -1.848 113.815 115.700 -0.062 0.000 2.556 208 S HA 0.164 4.634 4.470 0.000 0.000 0.216 208 S C 0.890 175.450 174.600 -0.066 0.000 0.970 208 S CA 0.165 58.252 58.200 -0.189 0.000 0.912 208 S CB 0.077 62.933 63.200 -0.573 0.000 0.790 208 S HN 0.645 nan 8.310 nan 0.000 0.504 209 Q N 0.441 120.223 119.800 -0.030 0.000 2.110 209 Q HA 0.361 4.701 4.340 0.000 0.000 0.232 209 Q C 0.664 176.680 176.000 0.027 0.000 0.810 209 Q CA 0.011 55.815 55.803 0.001 0.000 1.083 209 Q CB 0.982 29.713 28.738 -0.012 0.000 1.193 209 Q HN 0.620 nan 8.270 nan 0.000 0.471 210 G N 1.468 110.294 108.800 0.044 0.000 2.160 210 G HA2 -0.275 3.686 3.960 0.000 0.000 0.251 210 G HA3 -0.275 3.686 3.960 0.000 0.000 0.251 210 G C -0.084 174.858 174.900 0.071 0.000 1.008 210 G CA 0.200 45.336 45.100 0.060 0.000 0.724 210 G HN 0.286 nan 8.290 nan 0.000 0.514 211 L N -0.236 121.028 121.223 0.068 0.000 2.317 211 L HA 0.606 4.946 4.340 0.000 0.000 0.281 211 L C 0.915 177.857 176.870 0.120 0.000 1.024 211 L CA -1.104 53.806 54.840 0.116 0.000 0.810 211 L CB 1.432 43.553 42.059 0.102 0.000 1.240 211 L HN 0.057 nan 8.230 nan 0.000 0.427 212 R N 2.058 122.652 120.500 0.156 0.000 2.357 212 R HA 0.752 5.092 4.340 0.000 0.000 0.296 212 R C -0.592 175.811 176.300 0.172 0.000 1.052 212 R CA -0.422 55.757 56.100 0.131 0.000 0.988 212 R CB 1.505 31.864 30.300 0.098 0.000 1.025 212 R HN 0.721 nan 8.270 nan 0.000 0.469 213 A N 1.343 124.235 122.820 0.119 0.000 2.486 213 A HA 0.770 5.090 4.320 0.000 0.000 0.300 213 A C -0.778 176.851 177.584 0.074 0.000 1.048 213 A CA -0.642 51.466 52.037 0.118 0.000 0.696 213 A CB 2.197 21.239 19.000 0.069 0.000 1.278 213 A HN 0.758 nan 8.150 nan 0.000 0.405 214 G N -0.214 108.628 108.800 0.069 0.000 2.574 214 G HA2 0.688 4.648 3.960 0.000 0.000 0.299 214 G HA3 0.688 4.648 3.960 0.000 0.000 0.299 214 G C -1.173 173.750 174.900 0.038 0.000 1.298 214 G CA -0.572 44.551 45.100 0.039 0.000 0.952 214 G HN 1.125 nan 8.290 nan 0.000 0.477 215 M N 1.893 121.507 119.600 0.024 0.000 2.224 215 M HA 0.672 5.153 4.480 0.000 0.000 0.281 215 M C -1.833 174.477 176.300 0.018 0.000 1.025 215 M CA -0.891 54.422 55.300 0.022 0.000 0.954 215 M CB 1.845 34.456 32.600 0.018 0.000 1.639 215 M HN 0.692 nan 8.290 nan 0.000 0.461 216 V N 4.284 124.209 119.914 0.019 0.000 2.841 216 V HA 1.044 5.164 4.120 0.000 0.000 0.310 216 V C -1.639 174.468 176.094 0.022 0.000 1.090 216 V CA 0.129 62.440 62.300 0.018 0.000 0.930 216 V CB 1.878 33.709 31.823 0.014 0.000 1.014 216 V HN 1.203 nan 8.190 nan 0.000 0.425 217 A N 3.913 126.748 122.820 0.025 0.000 2.515 217 A HA 0.917 5.237 4.320 0.000 0.000 0.298 217 A C -0.226 177.376 177.584 0.031 0.000 1.059 217 A CA -0.151 51.902 52.037 0.026 0.000 0.698 217 A CB 1.884 20.898 19.000 0.025 0.000 1.289 217 A HN 1.591 nan 8.150 nan 0.000 0.404 218 G N 0.051 108.868 108.800 0.028 0.000 2.348 218 G HA2 0.522 4.482 3.960 0.000 0.000 0.312 218 G HA3 0.522 4.482 3.960 0.000 0.000 0.312 218 G C -0.514 174.401 174.900 0.025 0.000 1.126 218 G CA -0.373 44.745 45.100 0.029 0.000 0.865 218 G HN 0.909 nan 8.290 nan 0.000 0.474 219 V N 3.830 123.760 119.914 0.027 0.000 2.415 219 V HA 0.078 4.198 4.120 0.000 0.000 0.267 219 V C 1.380 177.483 176.094 0.014 0.000 1.042 219 V CA 0.054 62.366 62.300 0.020 0.000 1.000 219 V CB 0.501 32.334 31.823 0.017 0.000 1.015 219 V HN 0.758 nan 8.190 nan 0.000 0.478 220 I N 3.304 123.885 120.570 0.019 0.000 3.956 220 I HA 0.522 4.692 4.170 0.000 0.000 0.333 220 I C 0.256 176.386 176.117 0.022 0.000 1.302 220 I CA 0.295 61.606 61.300 0.017 0.000 1.122 220 I CB 0.911 38.925 38.000 0.023 0.000 1.013 220 I HN 0.429 nan 8.210 nan 0.000 0.405 221 V N 1.122 121.049 119.914 0.022 0.000 3.177 221 V HA 0.421 4.541 4.120 0.000 0.000 0.287 221 V C -2.006 174.094 176.094 0.009 0.000 1.465 221 V CA -0.626 61.686 62.300 0.021 0.000 1.020 221 V CB 2.323 34.168 31.823 0.036 0.000 1.152 221 V HN 0.376 nan 8.190 nan 0.000 0.448 222 N N 4.533 123.235 118.700 0.004 0.000 2.483 222 N HA 0.408 5.148 4.740 0.000 0.000 0.267 222 N C 0.695 176.208 175.510 0.004 0.000 0.998 222 N CA -0.619 52.425 53.050 -0.010 0.000 0.918 222 N CB 1.850 40.321 38.487 -0.026 0.000 1.215 222 N HN 0.649 nan 8.380 nan 0.000 0.500 223 R N 0.865 121.374 120.500 0.014 0.000 2.200 223 R HA -0.073 4.267 4.340 0.000 0.000 0.234 223 R C 1.446 177.763 176.300 0.027 0.000 1.127 223 R CA 1.477 57.597 56.100 0.033 0.000 0.989 223 R CB -0.854 29.488 30.300 0.071 0.000 0.869 223 R HN 0.695 nan 8.270 nan 0.000 0.459 224 T N -3.379 111.180 114.554 0.008 0.000 3.100 224 T HA 0.081 4.431 4.350 0.000 0.000 0.253 224 T C 0.972 175.675 174.700 0.004 0.000 1.118 224 T CA 0.624 62.727 62.100 0.005 0.000 1.058 224 T CB 0.212 69.075 68.868 -0.009 0.000 0.953 224 T HN 0.240 nan 8.240 nan 0.000 0.515 225 Q N 1.117 120.919 119.800 0.003 0.000 2.674 225 Q HA 0.668 5.008 4.340 0.000 0.000 0.249 225 Q C 0.525 176.532 176.000 0.011 0.000 1.011 225 Q CA -0.698 55.108 55.803 0.005 0.000 0.734 225 Q CB 0.811 29.549 28.738 -0.001 0.000 1.201 225 Q HN 0.359 nan 8.270 nan 0.000 0.498 226 Q N 0.894 120.703 119.800 0.015 0.000 2.697 226 Q HA -0.292 4.048 4.340 0.000 0.000 0.482 226 Q C 0.605 176.618 176.000 0.022 0.000 0.519 226 Q CA 3.287 59.102 55.803 0.019 0.000 0.998 226 Q CB -0.034 28.714 28.738 0.017 0.000 2.072 226 Q HN 1.023 nan 8.270 nan 0.000 1.114 227 E N -1.914 118.299 120.200 0.021 0.000 2.429 227 E HA 0.648 4.998 4.350 0.000 0.000 0.141 227 E C -0.517 176.094 176.600 0.019 0.000 1.003 227 E CA -0.142 56.272 56.400 0.023 0.000 0.817 227 E CB 0.034 29.752 29.700 0.031 0.000 2.152 227 E HN 0.500 nan 8.360 nan 0.000 0.442 228 I N 0.743 121.325 120.570 0.020 0.000 6.018 228 I HA -0.116 4.054 4.170 0.000 0.000 0.126 228 I C -2.265 173.860 176.117 0.013 0.000 1.820 228 I CA -0.388 60.922 61.300 0.015 0.000 2.037 228 I CB -1.389 36.618 38.000 0.012 0.000 3.425 228 I HN 0.454 nan 8.210 nan 0.000 0.169 229 P HA 0.196 nan 4.420 nan 0.000 0.271 229 P C -0.336 176.967 177.300 0.006 0.000 1.233 229 P CA -0.049 63.059 63.100 0.013 0.000 0.789 229 P CB 0.472 32.182 31.700 0.018 0.000 0.951 230 N N -0.165 118.535 118.700 0.000 0.000 2.540 230 N HA 0.361 5.101 4.740 0.000 0.000 0.275 230 N C 0.755 176.259 175.510 -0.010 0.000 1.053 230 N CA -0.353 52.694 53.050 -0.005 0.000 0.876 230 N CB 0.951 39.433 38.487 -0.008 0.000 1.284 230 N HN 0.315 nan 8.380 nan 0.000 0.518 231 A N 2.640 125.454 122.820 -0.010 0.000 1.948 231 A HA -0.254 4.066 4.320 0.000 0.000 0.220 231 A C 1.906 179.477 177.584 -0.020 0.000 1.177 231 A CA 1.890 53.918 52.037 -0.014 0.000 0.636 231 A CB -0.485 18.507 19.000 -0.012 0.000 0.815 231 A HN 0.833 nan 8.150 nan 0.000 0.449 232 E N 0.266 120.454 120.200 -0.020 0.000 2.001 232 E HA -0.168 4.182 4.350 0.000 0.000 0.195 232 E C 2.184 178.761 176.600 -0.038 0.000 1.002 232 E CA 2.862 59.246 56.400 -0.027 0.000 0.819 232 E CB -0.939 28.747 29.700 -0.023 0.000 0.769 232 E HN 0.622 nan 8.360 nan 0.000 0.454 233 T N -0.741 113.791 114.554 -0.036 0.000 2.653 233 T HA -0.332 4.018 4.350 0.000 0.000 0.268 233 T C 2.115 176.783 174.700 -0.053 0.000 1.035 233 T CA 2.122 64.193 62.100 -0.048 0.000 1.154 233 T CB -0.623 68.226 68.868 -0.033 0.000 0.862 233 T HN 0.280 nan 8.240 nan 0.000 0.441 234 M N 1.794 121.373 119.600 -0.035 0.000 2.065 234 M HA -0.102 4.378 4.480 0.000 0.000 0.259 234 M C 2.858 179.135 176.300 -0.038 0.000 1.069 234 M CA 2.857 58.140 55.300 -0.029 0.000 1.110 234 M CB -0.555 32.035 32.600 -0.017 0.000 1.328 234 M HN 0.499 nan 8.290 nan 0.000 0.405 235 K N -0.403 119.974 120.400 -0.039 0.000 2.147 235 K HA -0.214 4.107 4.320 0.000 0.000 0.205 235 K C 1.556 178.121 176.600 -0.058 0.000 1.049 235 K CA 1.909 58.171 56.287 -0.041 0.000 0.936 235 K CB -1.089 31.389 32.500 -0.036 0.000 0.722 235 K HN 0.627 nan 8.250 nan 0.000 0.446 236 Q N 0.159 119.909 119.800 -0.083 0.000 2.172 236 Q HA -0.031 4.309 4.340 0.000 0.000 0.200 236 Q C 2.195 178.073 176.000 -0.204 0.000 0.964 236 Q CA 2.260 57.977 55.803 -0.143 0.000 0.855 236 Q CB -0.491 28.147 28.738 -0.167 0.000 0.918 236 Q HN 0.555 nan 8.270 nan 0.000 0.444 237 T N 0.580 115.051 114.554 -0.139 0.000 2.777 237 T HA -0.157 4.193 4.350 0.000 0.000 0.266 237 T C 1.445 176.122 174.700 -0.039 0.000 1.040 237 T CA 1.377 63.415 62.100 -0.103 0.000 1.141 237 T CB -0.244 68.594 68.868 -0.050 0.000 0.868 237 T HN 0.525 nan 8.240 nan 0.000 0.444 238 E N 0.742 120.924 120.200 -0.031 0.000 2.085 238 E HA -0.181 4.169 4.350 0.000 0.000 0.194 238 E C 2.384 178.989 176.600 0.008 0.000 0.994 238 E CA 1.372 57.767 56.400 -0.010 0.000 0.801 238 E CB -0.217 29.471 29.700 -0.020 0.000 0.743 238 E HN 0.374 nan 8.360 nan 0.000 0.453 239 S N -0.485 115.215 115.700 0.000 0.000 2.359 239 S HA -0.251 4.219 4.470 0.000 0.000 0.223 239 S C 1.839 176.522 174.600 0.137 0.000 1.039 239 S CA 1.732 59.958 58.200 0.043 0.000 1.042 239 S CB -0.498 62.721 63.200 0.032 0.000 0.915 239 S HN 0.513 nan 8.310 nan 0.000 0.439 240 H N 0.095 119.156 119.070 -0.015 0.000 2.353 240 H HA 0.005 4.561 4.556 0.000 0.000 0.300 240 H C 2.505 177.825 175.328 -0.014 0.000 1.090 240 H CA 0.859 56.898 56.048 -0.014 0.000 1.327 240 H CB -0.197 29.558 29.762 -0.011 0.000 1.383 240 H HN 0.568 nan 8.280 nan 0.000 0.508 241 A N 0.688 123.580 122.820 0.120 0.000 1.902 241 A HA -0.127 4.193 4.320 0.000 0.000 0.217 241 A C 2.642 180.245 177.584 0.031 0.000 1.181 241 A CA 1.340 53.412 52.037 0.058 0.000 0.623 241 A CB -0.754 18.271 19.000 0.041 0.000 0.818 241 A HN 0.185 nan 8.150 nan 0.000 0.443 242 V N 0.302 120.232 119.914 0.028 0.000 2.295 242 V HA -0.246 3.874 4.120 0.000 0.000 0.246 242 V C 3.191 179.286 176.094 0.001 0.000 1.049 242 V CA 2.712 65.016 62.300 0.006 0.000 1.024 242 V CB -1.228 30.592 31.823 -0.004 0.000 0.648 242 V HN 0.738 nan 8.190 nan 0.000 0.447 243 K N 0.032 120.436 120.400 0.008 0.000 2.057 243 K HA -0.142 4.178 4.320 0.000 0.000 0.207 243 K C 1.917 178.501 176.600 -0.025 0.000 1.049 243 K CA 2.055 58.333 56.287 -0.015 0.000 0.931 243 K CB -0.880 31.602 32.500 -0.029 0.000 0.714 243 K HN 0.565 nan 8.250 nan 0.000 0.440 244 I N 0.035 120.593 120.570 -0.019 0.000 2.252 244 I HA -0.188 3.982 4.170 0.000 0.000 0.245 244 I C 2.467 178.572 176.117 -0.019 0.000 1.102 244 I CA 1.050 62.335 61.300 -0.025 0.000 1.385 244 I CB -0.105 37.886 38.000 -0.015 0.000 1.064 244 I HN 0.219 nan 8.210 nan 0.000 0.414 245 V N 0.375 120.283 119.914 -0.009 0.000 2.427 245 V HA -0.173 3.947 4.120 0.000 0.000 0.248 245 V C 2.336 178.422 176.094 -0.013 0.000 1.051 245 V CA 1.486 63.782 62.300 -0.008 0.000 1.048 245 V CB 0.235 32.058 31.823 0.001 0.000 0.666 245 V HN 0.200 nan 8.190 nan 0.000 0.456 246 V N -0.264 119.641 119.914 -0.015 0.000 2.427 246 V HA -0.138 3.982 4.120 0.000 0.000 0.248 246 V C 2.655 178.736 176.094 -0.021 0.000 1.051 246 V CA 1.970 64.260 62.300 -0.017 0.000 1.048 246 V CB -0.584 31.228 31.823 -0.018 0.000 0.666 246 V HN 0.529 nan 8.190 nan 0.000 0.456 247 E N 0.242 120.427 120.200 -0.025 0.000 2.106 247 E HA -0.145 4.205 4.350 0.000 0.000 0.192 247 E C 2.313 178.895 176.600 -0.030 0.000 0.984 247 E CA 1.410 57.793 56.400 -0.029 0.000 0.806 247 E CB -0.237 29.442 29.700 -0.036 0.000 0.750 247 E HN 0.552 nan 8.360 nan 0.000 0.458 248 A N 1.089 123.892 122.820 -0.029 0.000 1.898 248 A HA -0.045 4.275 4.320 0.000 0.000 0.216 248 A C 2.416 179.982 177.584 -0.029 0.000 1.181 248 A CA 1.869 53.887 52.037 -0.032 0.000 0.620 248 A CB -0.582 18.401 19.000 -0.029 0.000 0.819 248 A HN 0.272 nan 8.150 nan 0.000 0.442 249 A N 0.132 122.937 122.820 -0.024 0.000 1.908 249 A HA -0.223 4.097 4.320 0.000 0.000 0.218 249 A C 2.242 179.811 177.584 -0.026 0.000 1.181 249 A CA 1.980 54.002 52.037 -0.025 0.000 0.627 249 A CB -0.571 18.415 19.000 -0.024 0.000 0.818 249 A HN 0.604 nan 8.150 nan 0.000 0.445 250 R N -0.128 120.358 120.500 -0.023 0.000 2.105 250 R HA -0.165 4.175 4.340 0.000 0.000 0.239 250 R C 2.052 178.339 176.300 -0.023 0.000 1.135 250 R CA 1.875 57.962 56.100 -0.021 0.000 0.967 250 R CB -0.251 30.037 30.300 -0.021 0.000 0.861 250 R HN 0.546 nan 8.270 nan 0.000 0.442 251 R N -0.086 120.398 120.500 -0.027 0.000 2.276 251 R HA 0.053 4.393 4.340 0.000 0.000 0.203 251 R C 1.793 178.076 176.300 -0.028 0.000 1.017 251 R CA 0.576 56.659 56.100 -0.029 0.000 1.010 251 R CB 0.090 30.368 30.300 -0.036 0.000 0.900 251 R HN 0.292 nan 8.270 nan 0.000 0.469 252 L N 0.301 121.508 121.223 -0.028 0.000 2.554 252 L HA 0.183 4.523 4.340 0.000 0.000 0.225 252 L C 0.746 177.603 176.870 -0.022 0.000 1.104 252 L CA -0.096 54.729 54.840 -0.025 0.000 0.866 252 L CB 0.119 42.162 42.059 -0.027 0.000 1.047 252 L HN 0.067 nan 8.230 nan 0.000 0.468 253 L N 0.000 121.210 121.223 -0.022 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 253 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502