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 5mdh_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEPIRVLVTG AAGQIAYSLL YSIGNGSVFG KDQPIILVLL DITPMMGVLD DATA SEQUENCE GVLMELQDCA LPLLKDVIAT DKEEIAFKDL DVAILVGSMP RRDGMERKDL DATA SEQUENCE LKANVKIFKC QGAALDKYAK KSVKVIVVGN PANTNcLTAS KSAPSIPKEN DATA SEQUENCE FScLTRLDHN RAKAQIALKL GVTSDDVKNV IIWGNHSSTQ YPDVNHAKVK DATA SEQUENCE LQAKEVGVYE AVKDDSWLKG EFITTVQQRG AAVIKARKLS SAMSAAKAIC DATA SEQUENCE DHVRDIWFGT PEGEFVSMGI ISDGNSYGVP DDLLYSFPVT IKDKTWKIVE DATA SEQUENCE GLPINDFSRE KMDLTAKELA EEKETAFEFL SSA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.613 174.600 0.022 0.000 1.055 1 S CA 0.000 58.220 58.200 0.033 0.000 1.107 1 S CB 0.000 63.232 63.200 0.053 0.000 0.593 2 E N 2.394 122.605 120.200 0.019 0.000 2.390 2 E HA 0.224 4.577 4.350 0.005 0.000 0.261 2 E C -2.247 174.354 176.600 0.001 0.000 1.076 2 E CA -1.483 54.922 56.400 0.008 0.000 0.905 2 E CB 0.333 30.037 29.700 0.006 0.000 0.984 2 E HN 0.233 nan 8.360 nan 0.000 0.427 3 P HA 0.078 nan 4.420 nan 0.000 0.271 3 P C -0.185 177.081 177.300 -0.056 0.000 1.218 3 P CA 0.209 63.285 63.100 -0.041 0.000 0.780 3 P CB 0.290 31.963 31.700 -0.046 0.000 0.901 4 I N -0.762 119.741 120.570 -0.113 0.000 2.498 4 I HA 0.581 4.754 4.170 0.005 0.000 0.301 4 I C 0.077 176.068 176.117 -0.209 0.000 0.984 4 I CA -1.311 59.899 61.300 -0.150 0.000 1.204 4 I CB 2.031 39.897 38.000 -0.223 0.000 1.362 4 I HN 0.173 nan 8.210 nan 0.000 0.471 5 R N 5.072 125.475 120.500 -0.162 0.000 2.215 5 R HA 0.640 4.983 4.340 0.005 0.000 0.336 5 R C -1.728 174.457 176.300 -0.191 0.000 0.996 5 R CA -0.481 55.527 56.100 -0.153 0.000 0.847 5 R CB 1.326 31.575 30.300 -0.086 0.000 1.127 5 R HN 0.712 nan 8.270 nan 0.000 0.465 6 V N 6.612 126.386 119.914 -0.233 0.000 2.378 6 V HA 0.332 4.455 4.120 0.005 0.000 0.288 6 V C -0.592 175.407 176.094 -0.159 0.000 1.016 6 V CA -0.939 61.219 62.300 -0.236 0.000 0.840 6 V CB 1.345 32.955 31.823 -0.354 0.000 0.994 6 V HN 0.623 nan 8.190 nan 0.000 0.431 7 L N 6.516 127.652 121.223 -0.146 0.000 2.325 7 L HA 0.839 5.181 4.340 0.005 0.000 0.278 7 L C -0.650 176.149 176.870 -0.118 0.000 1.023 7 L CA 0.032 54.771 54.840 -0.169 0.000 0.811 7 L CB 1.910 43.797 42.059 -0.287 0.000 1.249 7 L HN 0.418 nan 8.230 nan 0.000 0.431 8 V N 3.683 123.535 119.914 -0.103 0.000 2.443 8 V HA 0.482 4.605 4.120 0.005 0.000 0.293 8 V C 0.166 176.222 176.094 -0.064 0.000 1.021 8 V CA -0.199 62.068 62.300 -0.055 0.000 0.848 8 V CB 1.695 33.504 31.823 -0.023 0.000 0.998 8 V HN 0.969 nan 8.190 nan 0.000 0.424 9 T N 0.755 115.280 114.554 -0.047 0.000 2.902 9 T HA 0.585 4.938 4.350 0.005 0.000 0.280 9 T C 1.043 175.742 174.700 -0.001 0.000 0.992 9 T CA 0.272 62.348 62.100 -0.040 0.000 1.015 9 T CB 1.471 70.322 68.868 -0.029 0.000 1.044 9 T HN 1.973 nan 8.240 nan 0.000 0.520 10 G N 0.203 109.005 108.800 0.003 0.000 2.323 10 G HA2 -0.074 3.889 3.960 0.005 0.000 0.292 10 G HA3 -0.074 3.889 3.960 0.005 0.000 0.292 10 G C 0.917 175.831 174.900 0.024 0.000 1.040 10 G CA 0.183 45.294 45.100 0.018 0.000 0.942 10 G HN 1.514 nan 8.290 nan 0.000 0.506 11 A N -0.838 121.990 122.820 0.013 0.000 2.172 11 A HA 0.422 4.745 4.320 0.005 0.000 0.216 11 A C 2.479 180.090 177.584 0.045 0.000 1.154 11 A CA 1.887 53.938 52.037 0.024 0.000 0.701 11 A CB -0.151 18.852 19.000 0.005 0.000 0.789 11 A HN 1.834 nan 8.150 nan 0.000 0.465 12 A N -0.746 122.094 122.820 0.032 0.000 2.275 12 A HA 0.508 4.831 4.320 0.005 0.000 0.212 12 A C 1.245 178.842 177.584 0.022 0.000 1.201 12 A CA 0.614 52.668 52.037 0.028 0.000 0.843 12 A CB -0.477 18.528 19.000 0.009 0.000 0.873 12 A HN 0.612 nan 8.150 nan 0.000 0.492 13 G N -2.129 106.693 108.800 0.038 0.000 2.531 13 G HA2 0.354 4.317 3.960 0.005 0.000 0.313 13 G HA3 0.354 4.317 3.960 0.005 0.000 0.313 13 G C 0.486 175.426 174.900 0.066 0.000 1.238 13 G CA -0.050 45.071 45.100 0.034 0.000 0.994 13 G HN 0.232 nan 8.290 nan 0.000 0.493 14 Q N -1.036 118.798 119.800 0.056 0.000 2.030 14 Q HA -0.142 4.201 4.340 0.005 0.000 0.204 14 Q C 2.576 178.647 176.000 0.119 0.000 0.986 14 Q CA 1.523 57.378 55.803 0.086 0.000 0.843 14 Q CB -0.208 28.561 28.738 0.052 0.000 0.904 14 Q HN 0.642 nan 8.270 nan 0.000 0.420 15 I N 0.345 120.965 120.570 0.083 0.000 2.127 15 I HA -0.332 3.841 4.170 0.005 0.000 0.241 15 I C 2.479 178.640 176.117 0.074 0.000 1.075 15 I CA 1.162 62.503 61.300 0.068 0.000 1.334 15 I CB -0.559 37.472 38.000 0.051 0.000 1.040 15 I HN 0.260 nan 8.210 nan 0.000 0.405 16 A N 0.086 122.954 122.820 0.079 0.000 1.883 16 A HA -0.311 4.012 4.320 0.005 0.000 0.217 16 A C 2.307 179.955 177.584 0.108 0.000 1.186 16 A CA 1.762 53.844 52.037 0.076 0.000 0.624 16 A CB -1.251 17.792 19.000 0.071 0.000 0.822 16 A HN 0.517 nan 8.150 nan 0.000 0.444 17 Y N 1.159 121.469 120.300 0.017 0.000 2.298 17 Y HA -0.179 4.374 4.550 0.005 0.000 0.287 17 Y C 2.437 178.353 175.900 0.027 0.000 1.164 17 Y CA 1.619 59.730 58.100 0.019 0.000 1.229 17 Y CB -0.156 38.310 38.460 0.010 0.000 0.977 17 Y HN 0.296 nan 8.280 nan 0.000 0.538 18 S N -0.859 114.874 115.700 0.054 0.000 2.593 18 S HA 0.051 4.524 4.470 0.005 0.000 0.217 18 S C 1.416 176.014 174.600 -0.003 0.000 0.966 18 S CA 0.606 58.807 58.200 0.001 0.000 0.914 18 S CB 0.078 63.306 63.200 0.047 0.000 0.776 18 S HN 0.422 nan 8.310 nan 0.000 0.523 19 L N 0.324 121.548 121.223 0.001 0.000 2.653 19 L HA 0.432 4.775 4.340 0.005 0.000 0.230 19 L C 1.412 178.283 176.870 0.003 0.000 1.055 19 L CA 0.960 55.803 54.840 0.005 0.000 0.880 19 L CB -0.325 41.739 42.059 0.009 0.000 1.195 19 L HN 0.151 nan 8.230 nan 0.000 0.492 20 L N -0.977 120.246 121.223 -0.000 0.000 2.079 20 L HA -0.230 4.113 4.340 0.005 0.000 0.210 20 L C 2.507 179.384 176.870 0.013 0.000 1.081 20 L CA 1.830 56.672 54.840 0.003 0.000 0.752 20 L CB -1.126 40.936 42.059 0.004 0.000 0.896 20 L HN 0.336 nan 8.230 nan 0.000 0.433 21 Y N 1.145 121.384 120.300 -0.102 0.000 2.128 21 Y HA -0.293 4.260 4.550 0.005 0.000 0.284 21 Y C 2.814 178.679 175.900 -0.058 0.000 1.154 21 Y CA 1.744 59.791 58.100 -0.089 0.000 1.149 21 Y CB -0.346 38.042 38.460 -0.119 0.000 0.976 21 Y HN 0.052 nan 8.280 nan 0.000 0.505 22 S N 0.220 115.829 115.700 -0.151 0.000 2.419 22 S HA -0.144 4.328 4.470 0.005 0.000 0.233 22 S C 2.039 176.531 174.600 -0.180 0.000 1.016 22 S CA 1.491 59.565 58.200 -0.211 0.000 0.974 22 S CB -0.398 62.753 63.200 -0.081 0.000 0.786 22 S HN 0.486 nan 8.310 nan 0.000 0.492 23 I N 1.003 121.511 120.570 -0.103 0.000 2.233 23 I HA -0.063 4.110 4.170 0.005 0.000 0.243 23 I C 2.717 178.810 176.117 -0.041 0.000 1.093 23 I CA 1.101 62.389 61.300 -0.020 0.000 1.380 23 I CB -0.808 37.227 38.000 0.058 0.000 1.067 23 I HN 0.352 nan 8.210 nan 0.000 0.413 24 G N 1.716 110.460 108.800 -0.093 0.000 2.448 24 G HA2 -0.274 3.688 3.960 0.005 0.000 0.219 24 G HA3 -0.274 3.688 3.960 0.005 0.000 0.219 24 G C 1.252 176.060 174.900 -0.154 0.000 1.127 24 G CA 1.039 46.079 45.100 -0.100 0.000 0.766 24 G HN 0.529 nan 8.290 nan 0.000 0.552 25 N N 0.036 118.559 118.700 -0.294 0.000 2.461 25 N HA 0.198 4.941 4.740 0.005 0.000 0.188 25 N C 1.548 176.961 175.510 -0.162 0.000 1.134 25 N CA 1.005 53.875 53.050 -0.300 0.000 0.878 25 N CB -0.240 37.906 38.487 -0.569 0.000 0.972 25 N HN 0.508 nan 8.380 nan 0.000 0.456 26 G N -0.601 108.137 108.800 -0.104 0.000 2.176 26 G HA2 -0.326 3.636 3.960 0.005 0.000 0.253 26 G HA3 -0.326 3.636 3.960 0.005 0.000 0.253 26 G C 0.825 175.699 174.900 -0.042 0.000 0.979 26 G CA 0.635 45.716 45.100 -0.031 0.000 0.641 26 G HN 0.807 nan 8.290 nan 0.000 0.530 27 S N -1.040 114.599 115.700 -0.101 0.000 2.603 27 S HA 0.420 4.893 4.470 0.005 0.000 0.220 27 S C 1.783 176.314 174.600 -0.115 0.000 0.967 27 S CA 1.327 59.464 58.200 -0.105 0.000 0.920 27 S CB 0.508 63.635 63.200 -0.121 0.000 0.773 27 S HN 0.680 nan 8.310 nan 0.000 0.529 28 V N -0.530 119.297 119.914 -0.145 0.000 2.870 28 V HA 0.328 4.451 4.120 0.005 0.000 0.232 28 V C 1.343 177.223 176.094 -0.357 0.000 1.161 28 V CA 0.568 62.669 62.300 -0.331 0.000 1.204 28 V CB -0.520 30.959 31.823 -0.573 0.000 1.003 28 V HN 0.497 nan 8.190 nan 0.000 0.499 29 F N 1.087 121.003 119.950 -0.056 0.000 2.776 29 F HA 0.608 5.137 4.527 0.003 0.000 0.300 29 F C 1.078 176.982 175.800 0.173 0.000 1.116 29 F CA 0.687 58.591 58.000 -0.160 0.000 1.375 29 F CB 0.342 39.032 39.000 -0.516 0.000 1.109 29 F HN 0.321 nan 8.300 nan 0.000 0.585 30 G N 0.225 109.232 108.800 0.345 0.000 2.521 30 G HA2 -0.086 3.877 3.960 0.005 0.000 0.589 30 G HA3 -0.086 3.877 3.960 0.005 0.000 0.589 30 G C 0.047 175.042 174.900 0.158 0.000 1.501 30 G CA -1.028 44.279 45.100 0.345 0.000 0.887 30 G HN 0.065 nan 8.290 nan 0.000 0.654 31 K N -0.133 120.323 120.400 0.093 0.000 2.281 31 K HA -0.045 4.277 4.320 0.005 0.000 0.203 31 K C 1.172 177.801 176.600 0.048 0.000 1.046 31 K CA 1.708 58.020 56.287 0.042 0.000 0.938 31 K CB 0.135 32.645 32.500 0.015 0.000 0.737 31 K HN 0.530 nan 8.250 nan 0.000 0.458 32 D N -0.301 120.144 120.400 0.075 0.000 2.433 32 D HA -0.041 4.602 4.640 0.005 0.000 0.211 32 D C -0.056 176.285 176.300 0.067 0.000 1.114 32 D CA 0.132 54.169 54.000 0.062 0.000 0.837 32 D CB 0.475 41.315 40.800 0.066 0.000 0.984 32 D HN 0.012 nan 8.370 nan 0.000 0.505 33 Q N 2.507 122.360 119.800 0.087 0.000 2.406 33 Q HA 0.236 4.579 4.340 0.005 0.000 0.242 33 Q C -2.650 173.360 176.000 0.016 0.000 1.036 33 Q CA -1.967 53.879 55.803 0.071 0.000 0.904 33 Q CB 1.137 29.950 28.738 0.125 0.000 1.244 33 Q HN -0.127 nan 8.270 nan 0.000 0.478 34 P HA 0.093 nan 4.420 nan 0.000 0.269 34 P C -0.808 176.445 177.300 -0.080 0.000 1.209 34 P CA -0.045 63.036 63.100 -0.032 0.000 0.776 34 P CB 0.616 32.303 31.700 -0.022 0.000 0.876 35 I N 3.286 123.799 120.570 -0.095 0.000 2.465 35 I HA 0.351 4.523 4.170 0.005 0.000 0.291 35 I C 0.318 176.366 176.117 -0.114 0.000 1.014 35 I CA -0.927 60.284 61.300 -0.150 0.000 1.093 35 I CB 1.340 39.253 38.000 -0.145 0.000 1.267 35 I HN 0.275 nan 8.210 nan 0.000 0.431 36 I N 6.240 126.734 120.570 -0.128 0.000 2.297 36 I HA 0.259 4.432 4.170 0.005 0.000 0.291 36 I C -0.128 175.921 176.117 -0.113 0.000 1.033 36 I CA -0.310 60.932 61.300 -0.097 0.000 1.253 36 I CB 1.065 39.017 38.000 -0.080 0.000 1.396 36 I HN 0.262 nan 8.210 nan 0.000 0.476 37 L N 8.036 129.205 121.223 -0.090 0.000 2.276 37 L HA 0.518 4.860 4.340 0.005 0.000 0.286 37 L C -0.727 176.094 176.870 -0.082 0.000 1.061 37 L CA -0.489 54.297 54.840 -0.089 0.000 0.807 37 L CB 1.434 43.454 42.059 -0.064 0.000 1.177 37 L HN 0.269 nan 8.230 nan 0.000 0.429 38 V N 5.877 125.731 119.914 -0.099 0.000 2.459 38 V HA 0.417 4.540 4.120 0.005 0.000 0.295 38 V C -0.469 175.563 176.094 -0.104 0.000 1.029 38 V CA -0.699 61.538 62.300 -0.106 0.000 0.874 38 V CB 2.035 33.776 31.823 -0.137 0.000 0.985 38 V HN 0.449 nan 8.190 nan 0.000 0.438 39 L N 5.404 126.576 121.223 -0.085 0.000 2.388 39 L HA 0.563 4.905 4.340 0.005 0.000 0.267 39 L C -0.664 176.167 176.870 -0.066 0.000 0.995 39 L CA -0.094 54.707 54.840 -0.064 0.000 0.864 39 L CB 1.316 43.355 42.059 -0.033 0.000 1.216 39 L HN 0.578 nan 8.230 nan 0.000 0.430 40 L N 3.778 124.953 121.223 -0.081 0.000 2.322 40 L HA 0.749 5.092 4.340 0.005 0.000 0.279 40 L C -0.449 176.403 176.870 -0.031 0.000 1.036 40 L CA 0.601 55.401 54.840 -0.066 0.000 0.807 40 L CB 1.239 43.237 42.059 -0.101 0.000 1.226 40 L HN 0.618 nan 8.230 nan 0.000 0.433 41 D N 1.796 122.187 120.400 -0.015 0.000 2.851 41 D HA 0.318 4.960 4.640 0.005 0.000 0.339 41 D C -1.204 175.097 176.300 0.002 0.000 1.347 41 D CA -0.350 53.648 54.000 -0.003 0.000 0.888 41 D CB 1.416 42.216 40.800 0.000 0.000 1.431 41 D HN 0.567 nan 8.370 nan 0.000 0.509 42 I N -0.781 119.792 120.570 0.004 0.000 2.612 42 I HA 0.326 4.499 4.170 0.005 0.000 0.295 42 I C 1.369 177.488 176.117 0.004 0.000 1.011 42 I CA -0.456 60.848 61.300 0.006 0.000 1.326 42 I CB 1.131 39.136 38.000 0.009 0.000 1.427 42 I HN 0.245 nan 8.210 nan 0.000 0.537 43 T N 3.206 117.762 114.554 0.004 0.000 2.624 43 T HA -0.117 4.236 4.350 0.005 0.000 0.266 43 T C -0.593 174.108 174.700 0.001 0.000 1.050 43 T CA 2.505 64.606 62.100 0.002 0.000 1.163 43 T CB -1.454 67.416 68.868 0.003 0.000 0.861 43 T HN 0.725 nan 8.240 nan 0.000 0.443 44 P HA 0.077 nan 4.420 nan 0.000 0.234 44 P C 0.848 178.147 177.300 -0.003 0.000 1.167 44 P CA 0.804 63.904 63.100 -0.001 0.000 0.763 44 P CB -0.037 31.663 31.700 0.000 0.000 0.835 45 M N -1.812 117.787 119.600 -0.002 0.000 2.428 45 M HA 0.170 4.652 4.480 0.005 0.000 0.239 45 M C 1.568 177.866 176.300 -0.003 0.000 1.121 45 M CA 0.064 55.361 55.300 -0.004 0.000 1.019 45 M CB -0.727 31.872 32.600 -0.002 0.000 1.485 45 M HN -0.080 nan 8.290 nan 0.000 0.484 46 M N -0.344 119.255 119.600 -0.003 0.000 2.229 46 M HA 0.003 4.486 4.480 0.005 0.000 0.264 46 M C 2.080 178.379 176.300 -0.002 0.000 1.063 46 M CA 1.213 56.511 55.300 -0.003 0.000 1.114 46 M CB -1.688 30.910 32.600 -0.004 0.000 1.387 46 M HN 0.339 nan 8.290 nan 0.000 0.420 47 G N -0.672 108.127 108.800 -0.003 0.000 2.422 47 G HA2 -0.049 3.913 3.960 0.005 0.000 0.218 47 G HA3 -0.049 3.913 3.960 0.005 0.000 0.218 47 G C 1.656 176.554 174.900 -0.003 0.000 1.140 47 G CA 0.589 45.687 45.100 -0.003 0.000 0.775 47 G HN 0.345 nan 8.290 nan 0.000 0.545 48 V N 0.571 120.481 119.914 -0.006 0.000 2.358 48 V HA -0.108 4.015 4.120 0.005 0.000 0.246 48 V C 2.764 178.863 176.094 0.009 0.000 1.047 48 V CA 1.165 63.460 62.300 -0.008 0.000 1.035 48 V CB -0.434 31.378 31.823 -0.018 0.000 0.658 48 V HN 0.253 nan 8.190 nan 0.000 0.452 49 L N 0.470 121.700 121.223 0.011 0.000 1.990 49 L HA -0.240 4.102 4.340 0.005 0.000 0.213 49 L C 2.271 179.154 176.870 0.021 0.000 1.072 49 L CA 2.126 56.978 54.840 0.019 0.000 0.755 49 L CB -1.169 40.895 42.059 0.008 0.000 0.889 49 L HN 0.372 nan 8.230 nan 0.000 0.432 50 D N -0.899 119.509 120.400 0.013 0.000 2.158 50 D HA -0.176 4.467 4.640 0.005 0.000 0.197 50 D C 2.070 178.382 176.300 0.020 0.000 0.995 50 D CA 1.442 55.449 54.000 0.013 0.000 0.846 50 D CB -0.400 40.404 40.800 0.006 0.000 0.941 50 D HN 0.499 nan 8.370 nan 0.000 0.456 51 G N 0.642 109.455 108.800 0.023 0.000 2.402 51 G HA2 -0.174 3.789 3.960 0.005 0.000 0.216 51 G HA3 -0.174 3.789 3.960 0.005 0.000 0.216 51 G C 1.896 176.833 174.900 0.062 0.000 1.162 51 G CA 0.598 45.718 45.100 0.032 0.000 0.777 51 G HN 0.245 nan 8.290 nan 0.000 0.539 52 V N 1.315 121.277 119.914 0.081 0.000 2.407 52 V HA -0.141 3.982 4.120 0.005 0.000 0.248 52 V C 2.904 179.039 176.094 0.069 0.000 1.055 52 V CA 1.349 63.720 62.300 0.117 0.000 1.049 52 V CB -0.431 31.468 31.823 0.127 0.000 0.662 52 V HN 0.340 nan 8.190 nan 0.000 0.455 53 L N -1.188 120.061 121.223 0.044 0.000 2.046 53 L HA -0.216 4.126 4.340 0.005 0.000 0.208 53 L C 2.545 179.431 176.870 0.028 0.000 1.077 53 L CA 1.837 56.694 54.840 0.028 0.000 0.747 53 L CB -0.645 41.423 42.059 0.015 0.000 0.896 53 L HN 0.322 nan 8.230 nan 0.000 0.432 54 M N -0.473 119.144 119.600 0.029 0.000 2.159 54 M HA -0.187 4.296 4.480 0.005 0.000 0.263 54 M C 2.132 178.450 176.300 0.030 0.000 1.063 54 M CA 1.656 56.972 55.300 0.025 0.000 1.110 54 M CB -0.362 32.252 32.600 0.023 0.000 1.374 54 M HN 0.218 nan 8.290 nan 0.000 0.411 55 E N 0.453 120.679 120.200 0.044 0.000 2.106 55 E HA -0.147 4.206 4.350 0.005 0.000 0.192 55 E C 2.065 178.684 176.600 0.033 0.000 0.984 55 E CA 1.075 57.500 56.400 0.042 0.000 0.806 55 E CB -0.235 29.506 29.700 0.068 0.000 0.750 55 E HN 0.531 nan 8.360 nan 0.000 0.458 56 L N 0.890 122.135 121.223 0.037 0.000 2.046 56 L HA -0.232 4.111 4.340 0.005 0.000 0.208 56 L C 2.505 179.397 176.870 0.037 0.000 1.077 56 L CA 1.301 56.165 54.840 0.041 0.000 0.747 56 L CB -0.410 41.668 42.059 0.032 0.000 0.896 56 L HN 0.098 nan 8.230 nan 0.000 0.432 57 Q N -0.282 119.534 119.800 0.026 0.000 2.170 57 Q HA -0.185 4.158 4.340 0.005 0.000 0.203 57 Q C 1.260 177.274 176.000 0.023 0.000 0.976 57 Q CA 1.272 57.087 55.803 0.021 0.000 0.858 57 Q CB -0.069 28.678 28.738 0.015 0.000 0.907 57 Q HN 0.450 nan 8.270 nan 0.000 0.433 58 D N -0.786 119.627 120.400 0.023 0.000 2.349 58 D HA -0.003 4.640 4.640 0.005 0.000 0.224 58 D C 0.706 177.018 176.300 0.020 0.000 1.029 58 D CA 0.353 54.364 54.000 0.017 0.000 0.879 58 D CB 0.100 40.907 40.800 0.012 0.000 0.906 58 D HN 0.242 nan 8.370 nan 0.000 0.528 59 C N 0.361 119.685 119.300 0.040 0.000 2.697 59 C HA 0.539 5.002 4.460 0.005 0.000 0.267 59 C C 1.112 176.161 174.990 0.098 0.000 1.278 59 C CA -0.090 58.973 59.018 0.076 0.000 1.708 59 C CB -1.309 26.520 27.740 0.148 0.000 1.860 59 C HN 0.430 nan 8.230 nan 0.000 0.589 60 A N 0.628 123.483 122.820 0.059 0.000 2.546 60 A HA -0.177 4.146 4.320 0.005 0.000 0.295 60 A C -0.228 177.382 177.584 0.043 0.000 1.455 60 A CA 0.541 52.606 52.037 0.045 0.000 0.730 60 A CB -2.026 17.000 19.000 0.044 0.000 1.111 60 A HN 0.651 nan 8.150 nan 0.000 0.411 61 L N 1.086 122.327 121.223 0.030 0.000 2.387 61 L HA 0.356 4.698 4.340 0.005 0.000 0.259 61 L C -0.959 175.908 176.870 -0.005 0.000 1.050 61 L CA -1.561 53.282 54.840 0.005 0.000 0.922 61 L CB 1.282 43.340 42.059 -0.001 0.000 1.280 61 L HN 0.326 nan 8.230 nan 0.000 0.449 62 P HA -0.100 nan 4.420 nan 0.000 0.221 62 P C 1.486 178.779 177.300 -0.011 0.000 1.150 62 P CA 0.899 63.995 63.100 -0.005 0.000 0.800 62 P CB 0.471 32.170 31.700 -0.002 0.000 0.787 63 L N -1.081 120.132 121.223 -0.017 0.000 2.353 63 L HA -0.044 4.299 4.340 0.005 0.000 0.220 63 L C 1.356 178.208 176.870 -0.029 0.000 1.133 63 L CA 0.342 55.171 54.840 -0.020 0.000 0.798 63 L CB -0.665 41.382 42.059 -0.020 0.000 0.922 63 L HN -0.053 nan 8.230 nan 0.000 0.445 64 L N 0.987 122.194 121.223 -0.028 0.000 2.462 64 L HA 0.002 4.344 4.340 0.005 0.000 0.283 64 L C 1.541 178.394 176.870 -0.028 0.000 1.166 64 L CA 0.112 54.933 54.840 -0.032 0.000 0.964 64 L CB 0.415 42.459 42.059 -0.025 0.000 1.294 64 L HN 0.126 nan 8.230 nan 0.000 0.449 65 K N 1.039 121.419 120.400 -0.035 0.000 2.057 65 K HA -0.116 4.207 4.320 0.005 0.000 0.207 65 K C 0.289 176.873 176.600 -0.027 0.000 1.049 65 K CA 1.256 57.526 56.287 -0.029 0.000 0.931 65 K CB 0.321 32.800 32.500 -0.034 0.000 0.714 65 K HN 0.516 nan 8.250 nan 0.000 0.440 66 D N -1.702 118.678 120.400 -0.034 0.000 2.654 66 D HA 0.235 4.877 4.640 0.005 0.000 0.231 66 D C -1.949 174.330 176.300 -0.036 0.000 1.239 66 D CA -0.526 53.455 54.000 -0.031 0.000 0.790 66 D CB 2.343 43.124 40.800 -0.032 0.000 1.480 66 D HN -0.203 nan 8.370 nan 0.000 0.442 67 V N 2.963 122.860 119.914 -0.029 0.000 2.419 67 V HA 0.460 4.583 4.120 0.005 0.000 0.287 67 V C -0.080 175.996 176.094 -0.030 0.000 1.017 67 V CA -0.609 61.673 62.300 -0.030 0.000 0.844 67 V CB 1.231 33.043 31.823 -0.019 0.000 1.011 67 V HN 0.442 nan 8.190 nan 0.000 0.429 68 I N 4.277 124.823 120.570 -0.040 0.000 2.307 68 I HA 0.657 4.830 4.170 0.005 0.000 0.289 68 I C 0.635 176.727 176.117 -0.042 0.000 1.021 68 I CA -0.209 61.067 61.300 -0.041 0.000 1.224 68 I CB 1.514 39.483 38.000 -0.051 0.000 1.376 68 I HN 0.667 nan 8.210 nan 0.000 0.470 69 A N 4.867 127.669 122.820 -0.031 0.000 2.260 69 A HA 0.758 5.080 4.320 0.005 0.000 0.314 69 A C -0.134 177.432 177.584 -0.029 0.000 1.257 69 A CA -0.288 51.733 52.037 -0.027 0.000 0.871 69 A CB 1.056 20.048 19.000 -0.014 0.000 1.166 69 A HN 0.620 nan 8.150 nan 0.000 0.522 70 T N 0.293 114.827 114.554 -0.034 0.000 2.843 70 T HA 0.494 4.847 4.350 0.005 0.000 0.302 70 T C -1.046 173.639 174.700 -0.025 0.000 1.232 70 T CA -0.023 62.058 62.100 -0.032 0.000 1.009 70 T CB 1.450 70.291 68.868 -0.044 0.000 1.254 70 T HN 0.668 nan 8.240 nan 0.000 0.504 71 D N 1.201 121.592 120.400 -0.015 0.000 2.501 71 D HA 0.244 4.887 4.640 0.005 0.000 0.224 71 D C -0.191 176.110 176.300 0.003 0.000 1.202 71 D CA -0.289 53.709 54.000 -0.004 0.000 0.829 71 D CB 0.161 40.960 40.800 -0.001 0.000 1.023 71 D HN 0.322 nan 8.370 nan 0.000 0.499 72 K N 0.551 120.947 120.400 -0.007 0.000 2.323 72 K HA 0.289 4.612 4.320 0.005 0.000 0.259 72 K C 0.601 177.206 176.600 0.008 0.000 0.947 72 K CA -0.561 55.723 56.287 -0.005 0.000 0.819 72 K CB 2.502 34.986 32.500 -0.027 0.000 1.109 72 K HN -0.188 nan 8.250 nan 0.000 0.429 73 E N 1.641 121.871 120.200 0.051 0.000 2.118 73 E HA -0.238 4.115 4.350 0.005 0.000 0.195 73 E C 0.756 177.330 176.600 -0.043 0.000 0.992 73 E CA 1.540 58.027 56.400 0.144 0.000 0.804 73 E CB 0.272 30.045 29.700 0.121 0.000 0.741 73 E HN 0.473 nan 8.360 nan 0.000 0.458 74 E N 0.501 120.535 120.200 -0.277 0.000 2.070 74 E HA -0.206 4.147 4.350 0.005 0.000 0.197 74 E C 1.957 178.282 176.600 -0.457 0.000 1.004 74 E CA 1.064 57.055 56.400 -0.682 0.000 0.805 74 E CB -0.107 29.375 29.700 -0.363 0.000 0.744 74 E HN 0.246 nan 8.360 nan 0.000 0.451 75 I N 0.541 120.987 120.570 -0.207 0.000 2.235 75 I HA -0.076 4.097 4.170 0.005 0.000 0.241 75 I C 2.301 178.352 176.117 -0.108 0.000 1.085 75 I CA 1.170 62.393 61.300 -0.129 0.000 1.378 75 I CB -1.598 36.351 38.000 -0.086 0.000 1.076 75 I HN 0.068 nan 8.210 nan 0.000 0.415 76 A N 0.801 123.561 122.820 -0.100 0.000 1.892 76 A HA -0.225 4.098 4.320 0.005 0.000 0.218 76 A C 2.054 179.454 177.584 -0.307 0.000 1.188 76 A CA 1.887 53.803 52.037 -0.202 0.000 0.631 76 A CB -1.103 17.758 19.000 -0.232 0.000 0.822 76 A HN 0.381 nan 8.150 nan 0.000 0.447 77 F N -0.523 119.394 119.950 -0.055 0.000 2.765 77 F HA 0.218 4.747 4.527 0.004 0.000 0.302 77 F C 0.994 176.833 175.800 0.065 0.000 1.111 77 F CA 0.171 58.190 58.000 0.032 0.000 1.359 77 F CB 0.132 39.210 39.000 0.131 0.000 1.097 77 F HN 0.007 nan 8.300 nan 0.000 0.577 78 K N 1.505 121.976 120.400 0.119 0.000 2.447 78 K HA -0.077 4.246 4.320 0.005 0.000 0.281 78 K C 0.121 176.775 176.600 0.089 0.000 1.031 78 K CA 0.367 56.726 56.287 0.121 0.000 1.019 78 K CB 0.096 32.611 32.500 0.026 0.000 0.918 78 K HN 0.128 nan 8.250 nan 0.000 0.476 79 D N 1.960 122.428 120.400 0.114 0.000 2.882 79 D HA -0.230 4.413 4.640 0.005 0.000 0.229 79 D C -0.143 176.185 176.300 0.047 0.000 1.167 79 D CA 0.906 54.949 54.000 0.072 0.000 0.759 79 D CB -1.138 39.687 40.800 0.042 0.000 1.088 79 D HN 0.450 nan 8.370 nan 0.000 0.425 80 L N 0.264 121.521 121.223 0.057 0.000 2.473 80 L HA 0.080 4.422 4.340 0.005 0.000 0.268 80 L C 1.765 178.653 176.870 0.030 0.000 1.215 80 L CA 0.168 55.019 54.840 0.018 0.000 0.823 80 L CB 0.414 42.482 42.059 0.015 0.000 1.099 80 L HN -0.173 nan 8.230 nan 0.000 0.483 81 D N 0.037 120.442 120.400 0.008 0.000 2.431 81 D HA 0.147 4.790 4.640 0.005 0.000 0.227 81 D C -0.231 176.124 176.300 0.092 0.000 1.030 81 D CA 0.806 54.844 54.000 0.063 0.000 0.897 81 D CB 1.236 42.079 40.800 0.071 0.000 1.058 81 D HN 0.165 nan 8.370 nan 0.000 0.500 82 V N 0.793 120.709 119.914 0.004 0.000 2.760 82 V HA 0.669 4.792 4.120 0.005 0.000 0.309 82 V C -0.883 175.206 176.094 -0.008 0.000 1.077 82 V CA -1.008 61.304 62.300 0.019 0.000 0.910 82 V CB 2.053 33.838 31.823 -0.063 0.000 1.008 82 V HN 0.079 nan 8.190 nan 0.000 0.424 83 A N 5.551 128.388 122.820 0.028 0.000 2.332 83 A HA 0.850 5.173 4.320 0.005 0.000 0.300 83 A C -0.823 176.791 177.584 0.050 0.000 1.153 83 A CA -0.384 51.665 52.037 0.020 0.000 0.764 83 A CB 0.675 19.723 19.000 0.079 0.000 1.174 83 A HN 0.777 nan 8.150 nan 0.000 0.467 84 I N 3.954 124.538 120.570 0.024 0.000 2.307 84 I HA 0.204 4.376 4.170 0.005 0.000 0.287 84 I C -0.667 175.487 176.117 0.063 0.000 1.054 84 I CA -0.135 61.189 61.300 0.040 0.000 1.218 84 I CB 0.869 38.883 38.000 0.023 0.000 1.398 84 I HN 0.494 nan 8.210 nan 0.000 0.475 85 L N 7.024 128.330 121.223 0.139 0.000 2.328 85 L HA 0.268 4.610 4.340 0.005 0.000 0.280 85 L C 0.824 177.846 176.870 0.254 0.000 1.111 85 L CA -0.194 54.779 54.840 0.222 0.000 0.909 85 L CB 0.802 43.117 42.059 0.426 0.000 1.277 85 L HN 0.484 nan 8.230 nan 0.000 0.433 86 V N 1.322 121.330 119.914 0.157 0.000 2.788 86 V HA 0.095 4.218 4.120 0.005 0.000 0.241 86 V C 1.620 177.803 176.094 0.148 0.000 1.083 86 V CA 0.513 62.896 62.300 0.140 0.000 1.103 86 V CB -0.021 31.847 31.823 0.075 0.000 0.800 86 V HN 0.857 nan 8.190 nan 0.000 0.476 87 G N 1.028 109.879 108.800 0.085 0.000 2.113 87 G HA2 0.229 4.191 3.960 0.005 0.000 0.263 87 G HA3 0.229 4.191 3.960 0.005 0.000 0.263 87 G C -0.048 174.901 174.900 0.081 0.000 0.954 87 G CA 1.391 46.518 45.100 0.045 0.000 0.996 87 G HN 0.407 nan 8.290 nan 0.000 0.381 88 S N 1.343 117.103 115.700 0.100 0.000 2.622 88 S HA 0.369 4.842 4.470 0.005 0.000 0.275 88 S C -0.499 174.157 174.600 0.094 0.000 1.112 88 S CA -0.788 57.498 58.200 0.143 0.000 0.837 88 S CB 0.921 64.263 63.200 0.237 0.000 1.082 88 S HN 0.913 nan 8.310 nan 0.000 0.456 89 M N 4.856 124.508 119.600 0.087 0.000 2.146 89 M HA 0.435 4.918 4.480 0.005 0.000 0.352 89 M C -2.326 174.005 176.300 0.051 0.000 1.343 89 M CA -1.400 53.934 55.300 0.056 0.000 1.115 89 M CB 0.908 33.533 32.600 0.043 0.000 1.657 89 M HN 0.305 nan 8.290 nan 0.000 0.471 90 P HA 0.232 nan 4.420 nan 0.000 0.277 90 P C -1.488 175.823 177.300 0.018 0.000 1.240 90 P CA -0.310 62.810 63.100 0.033 0.000 0.798 90 P CB 0.590 32.308 31.700 0.030 0.000 0.979 91 R N 1.918 122.424 120.500 0.010 0.000 2.541 91 R HA 0.610 4.953 4.340 0.005 0.000 0.263 91 R C 0.376 176.675 176.300 -0.003 0.000 1.112 91 R CA -0.808 55.290 56.100 -0.003 0.000 1.170 91 R CB 0.653 30.944 30.300 -0.015 0.000 1.167 91 R HN 0.436 nan 8.270 nan 0.000 0.582 92 R N -0.363 120.132 120.500 -0.008 0.000 2.930 92 R HA 0.269 4.611 4.340 0.005 0.000 0.257 92 R C -1.126 175.167 176.300 -0.012 0.000 1.107 92 R CA -1.177 54.918 56.100 -0.007 0.000 0.999 92 R CB 0.414 30.710 30.300 -0.006 0.000 1.209 92 R HN 0.611 nan 8.270 nan 0.000 0.486 93 D N -0.132 120.261 120.400 -0.011 0.000 2.570 93 D HA 0.135 4.778 4.640 0.005 0.000 0.243 93 D C 0.994 177.285 176.300 -0.016 0.000 1.171 93 D CA 2.444 56.436 54.000 -0.013 0.000 0.879 93 D CB 0.121 40.915 40.800 -0.010 0.000 1.143 93 D HN 0.734 nan 8.370 nan 0.000 0.511 94 G N 3.027 111.815 108.800 -0.020 0.000 2.253 94 G HA2 -0.221 3.742 3.960 0.005 0.000 0.209 94 G HA3 -0.221 3.742 3.960 0.005 0.000 0.209 94 G C 0.407 175.292 174.900 -0.026 0.000 0.997 94 G CA 0.033 45.120 45.100 -0.021 0.000 0.640 94 G HN 0.511 nan 8.290 nan 0.000 0.496 95 M N 1.223 120.807 119.600 -0.027 0.000 2.314 95 M HA 0.499 4.982 4.480 0.005 0.000 0.342 95 M C 0.407 176.682 176.300 -0.042 0.000 1.171 95 M CA -0.309 54.972 55.300 -0.032 0.000 1.098 95 M CB 1.361 33.944 32.600 -0.029 0.000 1.559 95 M HN 0.160 nan 8.290 nan 0.000 0.459 96 E N 0.937 121.108 120.200 -0.049 0.000 2.314 96 E HA 0.210 4.563 4.350 0.005 0.000 0.262 96 E C 0.556 177.116 176.600 -0.067 0.000 1.093 96 E CA -0.348 56.014 56.400 -0.063 0.000 0.908 96 E CB 1.108 30.769 29.700 -0.066 0.000 1.091 96 E HN 0.571 nan 8.360 nan 0.000 0.425 97 R N 0.994 121.443 120.500 -0.085 0.000 2.120 97 R HA -0.140 4.203 4.340 0.005 0.000 0.234 97 R C 1.857 178.113 176.300 -0.074 0.000 1.123 97 R CA 1.090 57.142 56.100 -0.081 0.000 0.975 97 R CB -0.093 30.140 30.300 -0.112 0.000 0.866 97 R HN 0.376 nan 8.270 nan 0.000 0.446 98 K N 0.792 121.144 120.400 -0.079 0.000 2.113 98 K HA -0.145 4.177 4.320 0.005 0.000 0.208 98 K C 0.754 177.308 176.600 -0.077 0.000 1.047 98 K CA 0.869 57.109 56.287 -0.080 0.000 0.928 98 K CB -0.449 32.005 32.500 -0.076 0.000 0.716 98 K HN 0.152 nan 8.250 nan 0.000 0.446 99 D N 0.005 120.365 120.400 -0.066 0.000 2.302 99 D HA 0.199 4.842 4.640 0.005 0.000 0.248 99 D C 0.995 177.260 176.300 -0.059 0.000 1.094 99 D CA 0.032 53.992 54.000 -0.066 0.000 0.897 99 D CB 0.858 41.626 40.800 -0.054 0.000 1.200 99 D HN 0.177 nan 8.370 nan 0.000 0.429 100 L N 1.548 122.733 121.223 -0.063 0.000 1.647 100 L HA -0.231 4.112 4.340 0.005 0.000 0.499 100 L C 1.453 178.290 176.870 -0.054 0.000 0.750 100 L CA 0.076 54.893 54.840 -0.039 0.000 2.743 100 L CB -1.207 40.843 42.059 -0.016 0.000 0.990 100 L HN 0.350 nan 8.230 nan 0.000 0.638 101 L N 1.754 122.924 121.223 -0.088 0.000 1.951 101 L HA -0.214 4.129 4.340 0.005 0.000 0.222 101 L C 2.313 179.080 176.870 -0.170 0.000 1.078 101 L CA 2.704 57.476 54.840 -0.114 0.000 0.778 101 L CB -0.966 41.016 42.059 -0.129 0.000 0.893 101 L HN 0.314 nan 8.230 nan 0.000 0.436 102 K N -0.420 119.792 120.400 -0.312 0.000 2.074 102 K HA -0.176 4.146 4.320 0.005 0.000 0.209 102 K C 2.001 178.390 176.600 -0.352 0.000 1.048 102 K CA 1.623 57.528 56.287 -0.636 0.000 0.926 102 K CB -0.351 31.616 32.500 -0.889 0.000 0.713 102 K HN 0.542 nan 8.250 nan 0.000 0.444 103 A N 1.859 124.583 122.820 -0.160 0.000 1.902 103 A HA -0.174 4.148 4.320 0.005 0.000 0.217 103 A C 1.817 179.431 177.584 0.050 0.000 1.181 103 A CA 1.714 53.734 52.037 -0.028 0.000 0.623 103 A CB -0.269 18.723 19.000 -0.015 0.000 0.818 103 A HN 0.234 nan 8.150 nan 0.000 0.443 104 N N -0.973 117.766 118.700 0.066 0.000 2.432 104 N HA -0.002 4.740 4.740 0.005 0.000 0.174 104 N C 1.577 177.266 175.510 0.299 0.000 1.037 104 N CA 0.961 54.126 53.050 0.192 0.000 0.892 104 N CB -0.170 38.430 38.487 0.188 0.000 1.049 104 N HN 0.181 nan 8.380 nan 0.000 0.442 105 V N 1.698 121.720 119.914 0.181 0.000 2.392 105 V HA -0.195 3.927 4.120 0.005 0.000 0.249 105 V C 2.408 178.673 176.094 0.286 0.000 1.059 105 V CA 1.624 64.056 62.300 0.221 0.000 1.051 105 V CB -0.243 31.654 31.823 0.123 0.000 0.658 105 V HN 0.181 nan 8.190 nan 0.000 0.455 106 K N -0.114 120.447 120.400 0.268 0.000 2.057 106 K HA -0.131 4.192 4.320 0.005 0.000 0.207 106 K C 2.036 178.734 176.600 0.162 0.000 1.049 106 K CA 1.684 58.115 56.287 0.241 0.000 0.931 106 K CB -0.416 32.242 32.500 0.264 0.000 0.714 106 K HN 0.418 nan 8.250 nan 0.000 0.440 107 I N 0.508 121.157 120.570 0.131 0.000 2.208 107 I HA -0.258 3.914 4.170 0.005 0.000 0.245 107 I C 2.209 178.260 176.117 -0.110 0.000 1.097 107 I CA 1.375 62.664 61.300 -0.018 0.000 1.363 107 I CB -1.340 36.578 38.000 -0.135 0.000 1.051 107 I HN -0.000 nan 8.210 nan 0.000 0.413 108 F N 1.165 121.176 119.950 0.100 0.000 2.407 108 F HA -0.103 4.426 4.527 0.004 0.000 0.299 108 F C 2.486 178.342 175.800 0.093 0.000 1.097 108 F CA 1.052 59.117 58.000 0.110 0.000 1.422 108 F CB -0.432 38.635 39.000 0.113 0.000 1.067 108 F HN 0.082 nan 8.300 nan 0.000 0.539 109 K N 0.154 120.684 120.400 0.216 0.000 2.007 109 K HA -0.148 4.175 4.320 0.005 0.000 0.206 109 K C 2.108 178.744 176.600 0.060 0.000 1.047 109 K CA 1.863 58.235 56.287 0.141 0.000 0.937 109 K CB -0.563 32.020 32.500 0.138 0.000 0.718 109 K HN 0.266 nan 8.250 nan 0.000 0.438 110 C N 1.493 120.810 119.300 0.028 0.000 2.413 110 C HA -0.082 4.381 4.460 0.005 0.000 0.277 110 C C 2.723 177.645 174.990 -0.112 0.000 1.265 110 C CA 0.754 59.755 59.018 -0.029 0.000 1.752 110 C CB -1.004 26.721 27.740 -0.025 0.000 1.998 110 C HN 0.586 nan 8.230 nan 0.000 0.489 111 Q N 0.527 120.252 119.800 -0.125 0.000 2.123 111 Q HA -0.032 4.311 4.340 0.005 0.000 0.199 111 Q C 2.571 178.451 176.000 -0.199 0.000 0.966 111 Q CA 1.573 57.214 55.803 -0.269 0.000 0.845 111 Q CB -0.423 28.267 28.738 -0.079 0.000 0.907 111 Q HN 0.798 nan 8.270 nan 0.000 0.439 112 G N 0.767 109.586 108.800 0.031 0.000 2.418 112 G HA2 -0.263 3.700 3.960 0.005 0.000 0.217 112 G HA3 -0.263 3.700 3.960 0.005 0.000 0.217 112 G C 1.472 176.383 174.900 0.017 0.000 1.158 112 G CA 0.871 46.043 45.100 0.120 0.000 0.771 112 G HN 0.418 nan 8.290 nan 0.000 0.545 113 A N 0.990 123.784 122.820 -0.044 0.000 1.933 113 A HA 0.308 4.631 4.320 0.005 0.000 0.218 113 A C 2.766 180.273 177.584 -0.127 0.000 1.175 113 A CA 2.149 54.145 52.037 -0.068 0.000 0.628 113 A CB -0.606 18.359 19.000 -0.060 0.000 0.814 113 A HN 0.728 nan 8.150 nan 0.000 0.444 114 A N -0.354 122.326 122.820 -0.232 0.000 1.897 114 A HA 0.083 4.406 4.320 0.005 0.000 0.215 114 A C 2.145 179.621 177.584 -0.181 0.000 1.181 114 A CA 1.253 53.125 52.037 -0.274 0.000 0.620 114 A CB -0.524 18.010 19.000 -0.776 0.000 0.821 114 A HN 0.443 nan 8.150 nan 0.000 0.443 115 L N -0.567 120.532 121.223 -0.208 0.000 1.970 115 L HA -0.241 4.102 4.340 0.005 0.000 0.212 115 L C 2.421 179.348 176.870 0.095 0.000 1.071 115 L CA 1.978 56.887 54.840 0.115 0.000 0.751 115 L CB -0.704 41.487 42.059 0.220 0.000 0.889 115 L HN 0.419 nan 8.230 nan 0.000 0.432 116 D N -0.285 120.151 120.400 0.060 0.000 2.170 116 D HA -0.242 4.401 4.640 0.005 0.000 0.193 116 D C 2.217 178.479 176.300 -0.063 0.000 1.004 116 D CA 1.528 55.543 54.000 0.026 0.000 0.860 116 D CB 0.141 40.943 40.800 0.003 0.000 0.931 116 D HN 0.111 nan 8.370 nan 0.000 0.448 117 K N -1.464 118.826 120.400 -0.183 0.000 2.044 117 K HA -0.071 4.251 4.320 0.005 0.000 0.204 117 K C 1.652 177.996 176.600 -0.427 0.000 1.045 117 K CA 0.924 56.962 56.287 -0.414 0.000 0.951 117 K CB 0.020 32.019 32.500 -0.835 0.000 0.738 117 K HN 0.305 nan 8.250 nan 0.000 0.443 118 Y N -0.303 120.028 120.300 0.051 0.000 2.524 118 Y HA 0.307 4.860 4.550 0.004 0.000 0.270 118 Y C 0.839 176.800 175.900 0.100 0.000 1.094 118 Y CA -0.347 57.803 58.100 0.082 0.000 1.276 118 Y CB 0.113 38.646 38.460 0.121 0.000 1.130 118 Y HN -0.071 nan 8.280 nan 0.000 0.536 119 A N 1.104 124.077 122.820 0.255 0.000 2.287 119 A HA 0.323 4.645 4.320 0.005 0.000 0.273 119 A C 0.280 177.937 177.584 0.121 0.000 1.091 119 A CA -0.678 51.477 52.037 0.196 0.000 0.817 119 A CB 0.342 19.470 19.000 0.213 0.000 1.069 119 A HN 0.215 nan 8.150 nan 0.000 0.492 120 K N 0.177 120.634 120.400 0.094 0.000 2.286 120 K HA 0.066 4.388 4.320 0.005 0.000 0.256 120 K C 0.541 177.178 176.600 0.063 0.000 0.999 120 K CA -0.338 55.989 56.287 0.066 0.000 0.908 120 K CB 0.370 32.901 32.500 0.051 0.000 0.981 120 K HN 0.507 nan 8.250 nan 0.000 0.500 121 K N 0.483 120.913 120.400 0.049 0.000 2.288 121 K HA -0.061 4.262 4.320 0.005 0.000 0.201 121 K C 1.609 178.233 176.600 0.041 0.000 1.048 121 K CA 1.052 57.370 56.287 0.050 0.000 0.956 121 K CB -0.034 32.490 32.500 0.039 0.000 0.746 121 K HN 0.557 nan 8.250 nan 0.000 0.461 122 S N 0.998 116.716 115.700 0.030 0.000 2.603 122 S HA 0.023 4.496 4.470 0.005 0.000 0.220 122 S C 1.063 175.680 174.600 0.028 0.000 0.967 122 S CA -0.410 57.801 58.200 0.017 0.000 0.920 122 S CB -0.976 62.225 63.200 0.002 0.000 0.773 122 S HN 0.059 nan 8.310 nan 0.000 0.529 123 V N 0.680 120.615 119.914 0.036 0.000 2.843 123 V HA 0.121 4.244 4.120 0.005 0.000 0.305 123 V C 0.283 176.385 176.094 0.013 0.000 1.120 123 V CA -0.252 62.070 62.300 0.037 0.000 1.254 123 V CB -0.056 31.775 31.823 0.013 0.000 0.901 123 V HN 0.181 nan 8.190 nan 0.000 0.503 124 K N 3.303 123.751 120.400 0.080 0.000 2.213 124 K HA 0.619 4.941 4.320 0.005 0.000 0.270 124 K C -0.884 175.729 176.600 0.023 0.000 1.002 124 K CA -0.571 55.769 56.287 0.088 0.000 0.868 124 K CB 1.955 34.603 32.500 0.248 0.000 1.093 124 K HN 0.637 nan 8.250 nan 0.000 0.454 125 V N 5.064 124.919 119.914 -0.098 0.000 2.384 125 V HA 0.376 4.499 4.120 0.005 0.000 0.287 125 V C -0.121 175.997 176.094 0.040 0.000 1.020 125 V CA -0.901 61.337 62.300 -0.102 0.000 0.850 125 V CB 1.418 32.996 31.823 -0.409 0.000 0.987 125 V HN 0.501 nan 8.190 nan 0.000 0.436 126 I N 5.701 126.315 120.570 0.073 0.000 2.355 126 I HA 0.401 4.573 4.170 0.005 0.000 0.288 126 I C -0.146 176.002 176.117 0.051 0.000 0.999 126 I CA -0.667 60.648 61.300 0.024 0.000 1.163 126 I CB 1.546 39.494 38.000 -0.087 0.000 1.316 126 I HN 0.235 nan 8.210 nan 0.000 0.454 127 V N 7.416 127.367 119.914 0.061 0.000 2.364 127 V HA 0.256 4.379 4.120 0.005 0.000 0.272 127 V C 0.933 177.010 176.094 -0.027 0.000 1.036 127 V CA -0.201 62.148 62.300 0.082 0.000 0.880 127 V CB 1.810 33.673 31.823 0.068 0.000 0.991 127 V HN 0.624 nan 8.190 nan 0.000 0.460 128 V N 3.686 123.608 119.914 0.013 0.000 2.806 128 V HA 0.255 4.378 4.120 0.005 0.000 0.239 128 V C 1.639 177.739 176.094 0.011 0.000 1.113 128 V CA 0.847 63.131 62.300 -0.027 0.000 1.137 128 V CB -0.480 31.335 31.823 -0.012 0.000 0.865 128 V HN 0.890 nan 8.190 nan 0.000 0.482 129 G N 1.132 110.000 108.800 0.112 0.000 2.368 129 G HA2 -0.004 3.959 3.960 0.005 0.000 0.233 129 G HA3 -0.004 3.959 3.960 0.005 0.000 0.233 129 G C -0.154 174.733 174.900 -0.021 0.000 1.267 129 G CA 0.069 45.252 45.100 0.137 0.000 0.873 129 G HN 0.555 nan 8.290 nan 0.000 0.539 130 N N 1.824 120.540 118.700 0.027 0.000 2.399 130 N HA 0.271 5.014 4.740 0.005 0.000 0.250 130 N C -2.174 173.301 175.510 -0.059 0.000 1.272 130 N CA -0.913 52.131 53.050 -0.010 0.000 0.928 130 N CB 0.686 39.184 38.487 0.017 0.000 1.158 130 N HN 0.345 nan 8.380 nan 0.000 0.463 131 P HA -0.159 nan 4.420 nan 0.000 0.251 131 P C -0.215 177.008 177.300 -0.129 0.000 1.154 131 P CA 0.288 63.337 63.100 -0.085 0.000 0.805 131 P CB 0.254 31.898 31.700 -0.093 0.000 0.759 132 A N 5.389 128.169 122.820 -0.066 0.000 1.873 132 A HA -0.285 4.038 4.320 0.005 0.000 0.218 132 A C 1.976 179.495 177.584 -0.110 0.000 1.193 132 A CA 2.304 54.273 52.037 -0.113 0.000 0.629 132 A CB -1.328 17.640 19.000 -0.054 0.000 0.826 132 A HN 0.466 nan 8.150 nan 0.000 0.447 133 N N -0.278 118.392 118.700 -0.050 0.000 2.025 133 N HA -0.106 4.637 4.740 0.005 0.000 0.194 133 N C 1.705 177.181 175.510 -0.056 0.000 1.044 133 N CA 2.165 55.195 53.050 -0.034 0.000 0.851 133 N CB -0.977 37.496 38.487 -0.023 0.000 1.036 133 N HN 0.474 nan 8.380 nan 0.000 0.422 134 T N 0.587 115.086 114.554 -0.092 0.000 2.788 134 T HA -0.088 4.265 4.350 0.005 0.000 0.268 134 T C 1.533 176.159 174.700 -0.122 0.000 1.044 134 T CA 1.145 63.172 62.100 -0.121 0.000 1.139 134 T CB -0.498 68.279 68.868 -0.152 0.000 0.867 134 T HN 0.348 nan 8.240 nan 0.000 0.454 135 N N -0.012 118.565 118.700 -0.206 0.000 2.069 135 N HA -0.126 4.617 4.740 0.005 0.000 0.191 135 N C 2.182 177.573 175.510 -0.198 0.000 1.031 135 N CA 1.135 53.970 53.050 -0.358 0.000 0.852 135 N CB -0.300 37.595 38.487 -0.986 0.000 1.018 135 N HN 0.305 nan 8.380 nan 0.000 0.423 136 c N 0.840 119.356 118.600 -0.140 0.000 2.359 136 c HA -0.163 4.410 4.570 0.005 0.000 0.277 136 c C 2.689 176.813 174.090 0.058 0.000 1.192 136 c CA 0.780 57.131 56.329 0.037 0.000 1.759 136 c CB -1.196 41.340 42.510 0.044 0.000 2.038 136 c HN 0.460 nan 8.230 nan 0.000 0.448 137 L N 0.631 121.879 121.223 0.042 0.000 2.013 137 L HA -0.146 4.197 4.340 0.005 0.000 0.212 137 L C 2.595 179.531 176.870 0.111 0.000 1.073 137 L CA 2.740 57.624 54.840 0.074 0.000 0.753 137 L CB -1.199 40.919 42.059 0.097 0.000 0.890 137 L HN 0.414 nan 8.230 nan 0.000 0.432 138 T N -0.334 114.306 114.554 0.144 0.000 2.746 138 T HA -0.154 4.198 4.350 0.005 0.000 0.267 138 T C 1.865 176.642 174.700 0.128 0.000 1.039 138 T CA 1.354 63.590 62.100 0.227 0.000 1.142 138 T CB -0.509 68.495 68.868 0.226 0.000 0.866 138 T HN 0.534 nan 8.240 nan 0.000 0.444 139 A N 1.803 124.697 122.820 0.123 0.000 1.930 139 A HA -0.072 4.251 4.320 0.005 0.000 0.217 139 A C 2.594 180.062 177.584 -0.193 0.000 1.175 139 A CA 1.995 54.112 52.037 0.134 0.000 0.627 139 A CB -0.886 18.346 19.000 0.387 0.000 0.815 139 A HN 0.597 nan 8.150 nan 0.000 0.443 140 S N 0.163 115.535 115.700 -0.547 0.000 2.359 140 S HA -0.196 4.276 4.470 0.005 0.000 0.224 140 S C 1.767 176.067 174.600 -0.500 0.000 1.035 140 S CA 1.656 59.139 58.200 -1.196 0.000 1.018 140 S CB -0.433 62.274 63.200 -0.822 0.000 0.876 140 S HN 0.561 nan 8.310 nan 0.000 0.448 141 K N 0.899 121.171 120.400 -0.213 0.000 2.504 141 K HA 0.218 4.541 4.320 0.005 0.000 0.195 141 K C 1.072 177.620 176.600 -0.087 0.000 1.036 141 K CA 0.672 56.889 56.287 -0.117 0.000 0.984 141 K CB -0.049 32.404 32.500 -0.078 0.000 0.788 141 K HN 0.325 nan 8.250 nan 0.000 0.488 142 S N 0.102 115.761 115.700 -0.068 0.000 2.572 142 S HA 0.191 4.664 4.470 0.005 0.000 0.228 142 S C 0.112 174.702 174.600 -0.017 0.000 0.963 142 S CA -0.241 57.942 58.200 -0.029 0.000 0.939 142 S CB 0.997 64.200 63.200 0.005 0.000 0.804 142 S HN 0.248 nan 8.310 nan 0.000 0.480 143 A N 2.399 125.199 122.820 -0.033 0.000 3.317 143 A HA 0.470 4.792 4.320 0.005 0.000 0.307 143 A C -1.812 175.798 177.584 0.042 0.000 1.003 143 A CA -0.989 51.078 52.037 0.051 0.000 0.882 143 A CB 0.525 19.664 19.000 0.231 0.000 1.136 143 A HN 0.122 nan 8.150 nan 0.000 0.488 144 P HA -0.148 nan 4.420 nan 0.000 0.220 144 P C 1.223 178.546 177.300 0.038 0.000 1.148 144 P CA 1.761 64.868 63.100 0.012 0.000 0.803 144 P CB 0.111 31.805 31.700 -0.009 0.000 0.782 145 S N -1.374 114.354 115.700 0.047 0.000 2.603 145 S HA 0.126 4.598 4.470 0.005 0.000 0.220 145 S C 0.804 175.455 174.600 0.085 0.000 0.967 145 S CA -0.284 57.946 58.200 0.050 0.000 0.920 145 S CB -0.886 62.331 63.200 0.029 0.000 0.773 145 S HN 0.053 nan 8.310 nan 0.000 0.529 146 I N 2.492 123.149 120.570 0.145 0.000 2.406 146 I HA 0.403 4.576 4.170 0.005 0.000 0.290 146 I C -2.662 173.599 176.117 0.240 0.000 0.999 146 I CA -2.897 58.527 61.300 0.206 0.000 1.124 146 I CB 1.888 40.083 38.000 0.325 0.000 1.289 146 I HN -0.085 nan 8.210 nan 0.000 0.441 147 P HA 0.018 nan 4.420 nan 0.000 0.264 147 P C 0.307 177.771 177.300 0.272 0.000 1.183 147 P CA 0.044 63.238 63.100 0.157 0.000 0.763 147 P CB 0.578 32.328 31.700 0.084 0.000 0.807 148 K N 2.074 122.614 120.400 0.233 0.000 2.113 148 K HA -0.241 4.082 4.320 0.005 0.000 0.208 148 K C 1.530 178.381 176.600 0.419 0.000 1.047 148 K CA 1.801 58.262 56.287 0.289 0.000 0.928 148 K CB -0.133 32.480 32.500 0.188 0.000 0.716 148 K HN 0.476 nan 8.250 nan 0.000 0.446 149 E N 0.519 120.908 120.200 0.316 0.000 2.209 149 E HA -0.150 4.203 4.350 0.005 0.000 0.196 149 E C 1.075 177.924 176.600 0.414 0.000 0.993 149 E CA 1.129 57.735 56.400 0.344 0.000 0.819 149 E CB -0.169 29.484 29.700 -0.078 0.000 0.745 149 E HN 0.385 nan 8.360 nan 0.000 0.477 150 N N -0.618 118.257 118.700 0.292 0.000 2.521 150 N HA -0.006 4.737 4.740 0.005 0.000 0.188 150 N C -0.606 174.936 175.510 0.054 0.000 1.146 150 N CA -0.187 52.954 53.050 0.151 0.000 0.893 150 N CB 0.120 38.603 38.487 -0.006 0.000 0.975 150 N HN 0.035 nan 8.380 nan 0.000 0.451 151 F N 1.046 121.152 119.950 0.260 0.000 2.405 151 F HA 0.274 4.804 4.527 0.004 0.000 0.355 151 F C 0.574 176.507 175.800 0.222 0.000 1.121 151 F CA -0.796 57.340 58.000 0.226 0.000 1.112 151 F CB 1.149 40.265 39.000 0.193 0.000 1.126 151 F HN -0.173 nan 8.300 nan 0.000 0.481 152 S N 2.505 118.392 115.700 0.312 0.000 2.569 152 S HA 0.880 5.353 4.470 0.005 0.000 0.280 152 S C -0.864 173.845 174.600 0.182 0.000 1.111 152 S CA -0.898 57.449 58.200 0.245 0.000 0.887 152 S CB 1.285 64.665 63.200 0.301 0.000 1.095 152 S HN 0.737 nan 8.310 nan 0.000 0.476 153 c N 1.145 119.823 118.600 0.128 0.000 2.779 153 c HA 0.809 5.382 4.570 0.005 0.000 0.314 153 c C -0.304 173.793 174.090 0.012 0.000 1.231 153 c CA -1.117 55.228 56.329 0.028 0.000 1.652 153 c CB 0.132 42.637 42.510 -0.009 0.000 2.198 153 c HN 0.964 nan 8.230 nan 0.000 0.483 154 L N 2.832 123.975 121.223 -0.134 0.000 2.325 154 L HA 0.389 4.732 4.340 0.005 0.000 0.284 154 L C 1.315 178.034 176.870 -0.251 0.000 1.089 154 L CA 0.865 55.600 54.840 -0.176 0.000 0.836 154 L CB 0.682 42.579 42.059 -0.270 0.000 1.184 154 L HN 1.059 nan 8.230 nan 0.000 0.444 155 T N -0.122 114.373 114.554 -0.098 0.000 3.040 155 T HA 0.138 4.490 4.350 0.005 0.000 0.266 155 T C 1.599 176.296 174.700 -0.005 0.000 1.005 155 T CA -0.305 61.746 62.100 -0.082 0.000 0.906 155 T CB -0.049 68.811 68.868 -0.014 0.000 1.082 155 T HN 0.457 nan 8.240 nan 0.000 0.531 156 R N 1.023 121.530 120.500 0.012 0.000 2.120 156 R HA 0.141 4.484 4.340 0.005 0.000 0.234 156 R C 1.964 178.297 176.300 0.054 0.000 1.123 156 R CA 0.900 57.018 56.100 0.029 0.000 0.975 156 R CB -1.170 29.154 30.300 0.040 0.000 0.866 156 R HN 0.413 nan 8.270 nan 0.000 0.446 157 L N 0.623 121.848 121.223 0.004 0.000 2.056 157 L HA -0.106 4.236 4.340 0.005 0.000 0.207 157 L C 1.073 177.981 176.870 0.063 0.000 1.078 157 L CA 1.999 56.854 54.840 0.025 0.000 0.749 157 L CB -0.666 41.392 42.059 -0.002 0.000 0.901 157 L HN 0.197 nan 8.230 nan 0.000 0.433 158 D N -1.723 118.723 120.400 0.076 0.000 2.144 158 D HA -0.239 4.403 4.640 0.005 0.000 0.200 158 D C 1.952 178.289 176.300 0.062 0.000 0.978 158 D CA 1.569 55.611 54.000 0.071 0.000 0.833 158 D CB -0.206 40.648 40.800 0.089 0.000 0.961 158 D HN 0.580 nan 8.370 nan 0.000 0.470 159 H N 1.339 120.403 119.070 -0.011 0.000 2.290 159 H HA -0.103 4.455 4.556 0.004 0.000 0.298 159 H C 1.778 177.110 175.328 0.007 0.000 1.087 159 H CA 2.007 58.050 56.048 -0.010 0.000 1.291 159 H CB 0.163 29.915 29.762 -0.016 0.000 1.369 159 H HN -0.063 nan 8.280 nan 0.000 0.492 160 N N 0.306 119.135 118.700 0.214 0.000 2.120 160 N HA -0.117 4.626 4.740 0.005 0.000 0.188 160 N C 1.983 177.533 175.510 0.067 0.000 1.024 160 N CA 1.219 54.351 53.050 0.138 0.000 0.852 160 N CB -0.268 38.281 38.487 0.103 0.000 1.003 160 N HN 0.406 nan 8.380 nan 0.000 0.424 161 R N 0.560 121.088 120.500 0.047 0.000 2.096 161 R HA 0.015 4.358 4.340 0.005 0.000 0.235 161 R C 2.179 178.490 176.300 0.019 0.000 1.127 161 R CA 1.353 57.466 56.100 0.021 0.000 0.968 161 R CB -0.310 29.986 30.300 -0.007 0.000 0.861 161 R HN 0.202 nan 8.270 nan 0.000 0.440 162 A N 1.403 124.222 122.820 -0.002 0.000 1.898 162 A HA -0.186 4.137 4.320 0.005 0.000 0.216 162 A C 1.878 179.568 177.584 0.176 0.000 1.181 162 A CA 1.389 53.475 52.037 0.082 0.000 0.620 162 A CB -0.239 18.788 19.000 0.045 0.000 0.819 162 A HN 0.196 nan 8.150 nan 0.000 0.442 163 K N -0.154 120.268 120.400 0.037 0.000 2.009 163 K HA -0.083 4.240 4.320 0.005 0.000 0.210 163 K C 2.290 178.935 176.600 0.076 0.000 1.049 163 K CA 1.279 57.582 56.287 0.028 0.000 0.929 163 K CB -0.391 32.110 32.500 0.003 0.000 0.714 163 K HN 0.419 nan 8.250 nan 0.000 0.440 164 A N 1.389 124.257 122.820 0.079 0.000 1.978 164 A HA -0.216 4.107 4.320 0.005 0.000 0.220 164 A C 2.065 179.728 177.584 0.133 0.000 1.170 164 A CA 1.406 53.493 52.037 0.083 0.000 0.636 164 A CB -0.342 18.698 19.000 0.066 0.000 0.810 164 A HN 0.235 nan 8.150 nan 0.000 0.448 165 Q N -0.511 119.418 119.800 0.216 0.000 2.123 165 Q HA -0.081 4.261 4.340 0.005 0.000 0.199 165 Q C 2.129 178.343 176.000 0.356 0.000 0.966 165 Q CA 0.934 56.948 55.803 0.352 0.000 0.845 165 Q CB -0.406 28.630 28.738 0.497 0.000 0.907 165 Q HN 0.652 nan 8.270 nan 0.000 0.439 166 I N 0.881 121.594 120.570 0.237 0.000 2.163 166 I HA -0.186 3.986 4.170 0.005 0.000 0.240 166 I C 2.383 178.514 176.117 0.022 0.000 1.081 166 I CA 1.254 62.594 61.300 0.066 0.000 1.353 166 I CB -1.740 36.228 38.000 -0.053 0.000 1.054 166 I HN 0.018 nan 8.210 nan 0.000 0.407 167 A N 1.047 123.883 122.820 0.027 0.000 1.927 167 A HA -0.221 4.102 4.320 0.005 0.000 0.220 167 A C 2.443 180.028 177.584 0.001 0.000 1.185 167 A CA 1.788 53.829 52.037 0.006 0.000 0.639 167 A CB -1.065 17.945 19.000 0.017 0.000 0.820 167 A HN 0.422 nan 8.150 nan 0.000 0.451 168 L N -1.212 120.030 121.223 0.031 0.000 2.141 168 L HA -0.159 4.183 4.340 0.005 0.000 0.209 168 L C 2.546 179.394 176.870 -0.036 0.000 1.094 168 L CA 1.792 56.643 54.840 0.018 0.000 0.763 168 L CB -0.230 41.868 42.059 0.064 0.000 0.908 168 L HN 0.390 nan 8.230 nan 0.000 0.437 169 K N 0.542 120.902 120.400 -0.066 0.000 2.025 169 K HA -0.096 4.226 4.320 0.005 0.000 0.207 169 K C 1.740 178.214 176.600 -0.210 0.000 1.049 169 K CA 1.556 57.694 56.287 -0.247 0.000 0.933 169 K CB -0.197 32.019 32.500 -0.473 0.000 0.714 169 K HN 0.188 nan 8.250 nan 0.000 0.438 170 L N -0.361 120.776 121.223 -0.144 0.000 2.591 170 L HA 0.236 4.578 4.340 0.005 0.000 0.228 170 L C 0.832 177.654 176.870 -0.080 0.000 1.133 170 L CA 0.269 55.040 54.840 -0.115 0.000 0.880 170 L CB -0.257 41.744 42.059 -0.096 0.000 1.033 170 L HN 0.524 nan 8.230 nan 0.000 0.450 171 G N 0.956 109.716 108.800 -0.066 0.000 2.295 171 G HA2 -0.235 3.727 3.960 0.005 0.000 0.287 171 G HA3 -0.235 3.727 3.960 0.005 0.000 0.287 171 G C -0.111 174.768 174.900 -0.035 0.000 1.055 171 G CA 0.471 45.544 45.100 -0.046 0.000 0.922 171 G HN 0.173 nan 8.290 nan 0.000 0.503 172 V N -0.970 118.926 119.914 -0.031 0.000 3.284 172 V HA 0.837 4.960 4.120 0.005 0.000 0.309 172 V C 1.120 177.205 176.094 -0.015 0.000 1.190 172 V CA 0.069 62.354 62.300 -0.025 0.000 1.038 172 V CB 2.024 33.829 31.823 -0.031 0.000 1.198 172 V HN 0.339 nan 8.190 nan 0.000 0.465 173 T N 0.899 115.445 114.554 -0.012 0.000 2.899 173 T HA 0.207 4.560 4.350 0.005 0.000 0.284 173 T C 1.276 175.974 174.700 -0.003 0.000 1.004 173 T CA 0.396 62.492 62.100 -0.006 0.000 1.043 173 T CB 1.374 70.237 68.868 -0.008 0.000 1.013 173 T HN 0.988 nan 8.240 nan 0.000 0.518 174 S N 1.442 117.144 115.700 0.004 0.000 2.368 174 S HA -0.136 4.337 4.470 0.005 0.000 0.225 174 S C 1.333 175.936 174.600 0.005 0.000 1.030 174 S CA 1.215 59.421 58.200 0.011 0.000 0.999 174 S CB -0.350 62.862 63.200 0.020 0.000 0.844 174 S HN 0.661 nan 8.310 nan 0.000 0.459 175 D N 1.935 122.335 120.400 0.001 0.000 2.350 175 D HA 0.004 4.646 4.640 0.005 0.000 0.216 175 D C 0.992 177.285 176.300 -0.012 0.000 0.968 175 D CA 0.733 54.730 54.000 -0.004 0.000 0.894 175 D CB -0.374 40.421 40.800 -0.007 0.000 0.909 175 D HN 0.488 nan 8.370 nan 0.000 0.520 176 D N -0.158 120.234 120.400 -0.014 0.000 2.347 176 D HA -0.016 4.626 4.640 0.005 0.000 0.213 176 D C 0.527 176.812 176.300 -0.025 0.000 0.985 176 D CA 0.222 54.211 54.000 -0.019 0.000 0.879 176 D CB 0.748 41.536 40.800 -0.019 0.000 0.919 176 D HN 0.060 nan 8.370 nan 0.000 0.526 177 V N 1.147 121.046 119.914 -0.026 0.000 2.539 177 V HA 0.382 4.505 4.120 0.005 0.000 0.292 177 V C 0.132 176.198 176.094 -0.045 0.000 1.045 177 V CA -0.525 61.752 62.300 -0.038 0.000 0.945 177 V CB 1.594 33.396 31.823 -0.035 0.000 0.993 177 V HN 0.133 nan 8.190 nan 0.000 0.464 178 K N 1.863 122.222 120.400 -0.069 0.000 2.587 178 K HA 0.498 4.821 4.320 0.005 0.000 0.276 178 K C -0.332 176.167 176.600 -0.168 0.000 0.956 178 K CA -0.710 55.517 56.287 -0.100 0.000 0.857 178 K CB 0.936 33.375 32.500 -0.103 0.000 1.431 178 K HN 0.474 nan 8.250 nan 0.000 0.420 179 N N -0.295 118.233 118.700 -0.286 0.000 2.780 179 N HA -0.176 4.567 4.740 0.005 0.000 0.248 179 N C -0.320 175.116 175.510 -0.123 0.000 1.102 179 N CA 0.602 53.352 53.050 -0.500 0.000 0.697 179 N CB -1.154 36.949 38.487 -0.641 0.000 1.028 179 N HN 0.532 nan 8.380 nan 0.000 0.554 180 V N -1.405 118.422 119.914 -0.145 0.000 2.834 180 V HA 0.669 4.792 4.120 0.005 0.000 0.301 180 V C 0.663 176.706 176.094 -0.085 0.000 1.066 180 V CA -0.390 61.836 62.300 -0.123 0.000 1.052 180 V CB 1.547 33.237 31.823 -0.222 0.000 1.021 180 V HN 0.130 nan 8.190 nan 0.000 0.480 181 I N 3.400 123.935 120.570 -0.058 0.000 2.608 181 I HA 0.510 4.683 4.170 0.005 0.000 0.295 181 I C -0.903 175.076 176.117 -0.230 0.000 1.049 181 I CA -0.629 60.582 61.300 -0.148 0.000 1.063 181 I CB 2.233 40.014 38.000 -0.366 0.000 1.248 181 I HN 0.435 nan 8.210 nan 0.000 0.424 182 I N 4.168 124.612 120.570 -0.210 0.000 2.382 182 I HA 0.256 4.428 4.170 0.005 0.000 0.285 182 I C -0.954 175.055 176.117 -0.180 0.000 1.007 182 I CA -0.737 60.482 61.300 -0.135 0.000 1.142 182 I CB 0.651 38.629 38.000 -0.036 0.000 1.289 182 I HN 0.518 nan 8.210 nan 0.000 0.453 183 W N 4.718 125.955 121.300 -0.106 0.000 2.449 183 W HA 0.611 5.273 4.660 0.004 0.000 0.331 183 W C 1.180 177.465 176.519 -0.391 0.000 1.119 183 W CA 0.800 58.047 57.345 -0.164 0.000 1.240 183 W CB 1.415 30.898 29.460 0.039 0.000 1.251 183 W HN 0.858 nan 8.180 nan 0.000 0.576 184 G N 1.856 110.226 108.800 -0.716 0.000 2.523 184 G HA2 -0.337 3.626 3.960 0.005 0.000 0.271 184 G HA3 -0.337 3.626 3.960 0.005 0.000 0.271 184 G C -0.213 174.316 174.900 -0.618 0.000 1.146 184 G CA -0.062 44.251 45.100 -1.310 0.000 0.961 184 G HN 0.596 nan 8.290 nan 0.000 0.549 185 N N 0.766 119.247 118.700 -0.365 0.000 2.529 185 N HA 0.404 5.147 4.740 0.005 0.000 0.278 185 N C 0.109 175.566 175.510 -0.088 0.000 1.146 185 N CA -0.125 52.814 53.050 -0.185 0.000 0.980 185 N CB 0.773 39.174 38.487 -0.143 0.000 1.124 185 N HN 0.725 nan 8.380 nan 0.000 0.458 186 H N 1.302 120.299 119.070 -0.122 0.000 3.195 186 H HA 0.306 4.865 4.556 0.005 0.000 0.241 186 H C -0.559 174.719 175.328 -0.084 0.000 1.823 186 H CA 0.077 56.070 56.048 -0.091 0.000 1.466 186 H CB -0.725 28.992 29.762 -0.075 0.000 1.819 186 H HN 0.495 nan 8.280 nan 0.000 0.575 187 S N 0.251 115.759 115.700 -0.319 0.000 2.727 187 S HA 0.166 4.638 4.470 0.005 0.000 0.278 187 S C 0.854 175.329 174.600 -0.207 0.000 1.186 187 S CA -0.326 57.704 58.200 -0.284 0.000 0.836 187 S CB 0.437 63.530 63.200 -0.178 0.000 1.186 187 S HN 0.352 nan 8.310 nan 0.000 0.499 188 S N -0.189 115.414 115.700 -0.161 0.000 2.653 188 S HA 0.033 4.506 4.470 0.005 0.000 0.233 188 S C 1.194 175.736 174.600 -0.097 0.000 0.970 188 S CA 0.943 59.070 58.200 -0.122 0.000 0.947 188 S CB -1.323 61.816 63.200 -0.102 0.000 0.771 188 S HN 1.195 nan 8.310 nan 0.000 0.538 189 T N -0.884 113.613 114.554 -0.095 0.000 3.054 189 T HA 0.173 4.526 4.350 0.005 0.000 0.255 189 T C 0.597 175.266 174.700 -0.052 0.000 1.035 189 T CA -0.619 61.436 62.100 -0.075 0.000 0.941 189 T CB -0.414 68.406 68.868 -0.079 0.000 1.026 189 T HN 0.697 nan 8.240 nan 0.000 0.533 190 Q N 1.155 120.919 119.800 -0.059 0.000 2.333 190 Q HA -0.037 4.306 4.340 0.005 0.000 0.299 190 Q C -0.973 175.081 176.000 0.091 0.000 1.067 190 Q CA -0.247 55.544 55.803 -0.020 0.000 0.943 190 Q CB 0.130 28.843 28.738 -0.042 0.000 1.233 190 Q HN 0.455 nan 8.270 nan 0.000 0.401 191 Y N 4.899 125.204 120.300 0.008 0.000 2.491 191 Y HA 0.383 4.936 4.550 0.005 0.000 0.334 191 Y C -2.550 173.449 175.900 0.165 0.000 0.969 191 Y CA -3.419 54.736 58.100 0.093 0.000 1.241 191 Y CB 1.360 39.896 38.460 0.127 0.000 1.105 191 Y HN 0.560 nan 8.280 nan 0.000 0.503 192 P HA 0.115 nan 4.420 nan 0.000 0.266 192 P C -0.935 176.219 177.300 -0.243 0.000 1.586 192 P CA -0.030 62.978 63.100 -0.153 0.000 1.088 192 P CB 0.355 31.952 31.700 -0.172 0.000 1.584 193 D N 3.091 123.229 120.400 -0.436 0.000 2.347 193 D HA 0.086 4.729 4.640 0.005 0.000 0.235 193 D C 0.739 177.050 176.300 0.019 0.000 1.149 193 D CA -0.536 53.248 54.000 -0.360 0.000 0.850 193 D CB 0.836 41.519 40.800 -0.195 0.000 1.061 193 D HN 0.081 nan 8.370 nan 0.000 0.487 194 V N 1.515 121.483 119.914 0.090 0.000 3.110 194 V HA 0.305 4.427 4.120 0.005 0.000 0.368 194 V C 0.959 177.165 176.094 0.186 0.000 1.332 194 V CA -0.317 62.020 62.300 0.062 0.000 1.287 194 V CB -0.760 30.971 31.823 -0.154 0.000 1.277 194 V HN 0.297 nan 8.190 nan 0.000 0.502 195 N N 1.132 119.920 118.700 0.146 0.000 2.300 195 N HA -0.005 4.738 4.740 0.005 0.000 0.179 195 N C 0.896 176.196 175.510 -0.350 0.000 1.016 195 N CA 1.251 54.239 53.050 -0.103 0.000 0.876 195 N CB -0.139 38.108 38.487 -0.400 0.000 0.979 195 N HN 0.796 nan 8.380 nan 0.000 0.432 196 H N -1.000 118.224 119.070 0.257 0.000 2.486 196 H HA 0.516 5.076 4.556 0.006 0.000 0.284 196 H C -0.419 175.031 175.328 0.203 0.000 1.103 196 H CA -0.471 55.731 56.048 0.257 0.000 1.089 196 H CB 0.443 30.417 29.762 0.353 0.000 1.603 196 H HN 0.080 nan 8.280 nan 0.000 0.557 197 A N 1.230 124.144 122.820 0.158 0.000 2.304 197 A HA 0.553 4.876 4.320 0.005 0.000 0.301 197 A C -0.132 177.473 177.584 0.035 0.000 1.132 197 A CA -0.763 51.310 52.037 0.060 0.000 0.819 197 A CB 0.808 19.808 19.000 -0.001 0.000 1.094 197 A HN 0.119 nan 8.150 nan 0.000 0.492 198 K N 0.923 121.318 120.400 -0.008 0.000 2.324 198 K HA 0.596 4.919 4.320 0.005 0.000 0.253 198 K C -1.023 175.561 176.600 -0.026 0.000 0.932 198 K CA -0.509 55.774 56.287 -0.007 0.000 0.799 198 K CB 1.874 34.369 32.500 -0.007 0.000 1.154 198 K HN 0.674 nan 8.250 nan 0.000 0.425 199 V N -0.594 119.307 119.914 -0.021 0.000 2.656 199 V HA 0.485 4.607 4.120 0.005 0.000 0.307 199 V C -0.276 175.805 176.094 -0.021 0.000 1.051 199 V CA -1.171 61.112 62.300 -0.029 0.000 0.893 199 V CB 1.979 33.778 31.823 -0.040 0.000 0.999 199 V HN 0.466 nan 8.190 nan 0.000 0.426 200 K N 5.081 125.468 120.400 -0.021 0.000 2.250 200 K HA 0.530 4.852 4.320 0.005 0.000 0.285 200 K C -0.624 175.965 176.600 -0.019 0.000 1.097 200 K CA -0.044 56.233 56.287 -0.017 0.000 0.913 200 K CB 1.111 33.602 32.500 -0.016 0.000 1.179 200 K HN 0.656 nan 8.250 nan 0.000 0.462 201 L N 1.659 122.872 121.223 -0.017 0.000 2.431 201 L HA 0.168 4.511 4.340 0.005 0.000 0.260 201 L C 1.824 178.685 176.870 -0.015 0.000 1.098 201 L CA -0.811 54.017 54.840 -0.019 0.000 0.800 201 L CB 0.560 42.606 42.059 -0.021 0.000 1.210 201 L HN 0.379 nan 8.230 nan 0.000 0.465 202 Q N 0.770 120.560 119.800 -0.016 0.000 2.170 202 Q HA -0.127 4.216 4.340 0.005 0.000 0.203 202 Q C 1.771 177.765 176.000 -0.010 0.000 0.976 202 Q CA 1.724 57.520 55.803 -0.013 0.000 0.858 202 Q CB -0.165 28.565 28.738 -0.014 0.000 0.907 202 Q HN 0.804 nan 8.270 nan 0.000 0.433 203 A N -0.027 122.788 122.820 -0.009 0.000 2.081 203 A HA 0.078 4.401 4.320 0.005 0.000 0.214 203 A C 0.875 178.457 177.584 -0.004 0.000 1.158 203 A CA 0.566 52.599 52.037 -0.007 0.000 0.724 203 A CB 0.374 19.370 19.000 -0.007 0.000 0.826 203 A HN 0.149 nan 8.150 nan 0.000 0.463 204 K N -0.582 119.815 120.400 -0.004 0.000 2.818 204 K HA 0.094 4.416 4.320 0.005 0.000 0.287 204 K C -1.849 174.750 176.600 -0.002 0.000 1.061 204 K CA -0.513 55.773 56.287 -0.001 0.000 0.858 204 K CB 0.552 33.053 32.500 0.002 0.000 1.456 204 K HN 0.161 nan 8.250 nan 0.000 0.364 205 E N 2.729 122.930 120.200 0.001 0.000 2.152 205 E HA 0.324 4.676 4.350 0.005 0.000 0.285 205 E C -0.500 176.104 176.600 0.008 0.000 1.043 205 E CA -0.638 55.763 56.400 0.002 0.000 0.839 205 E CB 0.806 30.508 29.700 0.004 0.000 1.069 205 E HN 0.415 nan 8.360 nan 0.000 0.399 206 V N 1.300 121.217 119.914 0.005 0.000 3.113 206 V HA 0.767 4.889 4.120 0.005 0.000 0.316 206 V C 0.673 176.779 176.094 0.019 0.000 1.125 206 V CA -0.709 61.600 62.300 0.014 0.000 1.026 206 V CB 1.296 33.125 31.823 0.009 0.000 1.080 206 V HN 0.663 nan 8.190 nan 0.000 0.444 207 G N -0.240 108.582 108.800 0.037 0.000 2.544 207 G HA2 0.374 4.336 3.960 0.005 0.000 0.242 207 G HA3 0.374 4.336 3.960 0.005 0.000 0.242 207 G C 0.745 175.671 174.900 0.043 0.000 1.247 207 G CA 0.172 45.307 45.100 0.058 0.000 0.840 207 G HN 0.895 nan 8.290 nan 0.000 0.578 208 V N 1.571 121.504 119.914 0.032 0.000 2.295 208 V HA -0.207 3.916 4.120 0.005 0.000 0.246 208 V C 2.320 178.383 176.094 -0.052 0.000 1.049 208 V CA 1.663 63.932 62.300 -0.051 0.000 1.024 208 V CB -0.931 30.813 31.823 -0.132 0.000 0.648 208 V HN 0.720 nan 8.190 nan 0.000 0.447 209 Y N 0.506 120.774 120.300 -0.052 0.000 2.128 209 Y HA -0.269 4.284 4.550 0.004 0.000 0.284 209 Y C 2.649 178.528 175.900 -0.035 0.000 1.154 209 Y CA 2.070 60.145 58.100 -0.042 0.000 1.149 209 Y CB -0.427 38.010 38.460 -0.038 0.000 0.976 209 Y HN 0.293 nan 8.280 nan 0.000 0.505 210 E N -0.207 120.075 120.200 0.136 0.000 2.085 210 E HA -0.239 4.113 4.350 0.005 0.000 0.194 210 E C 2.261 178.872 176.600 0.018 0.000 0.994 210 E CA 1.069 57.507 56.400 0.063 0.000 0.801 210 E CB -0.181 29.546 29.700 0.046 0.000 0.743 210 E HN 0.453 nan 8.360 nan 0.000 0.453 211 A N 0.078 122.895 122.820 -0.005 0.000 1.970 211 A HA -0.042 4.280 4.320 0.005 0.000 0.216 211 A C 2.261 179.805 177.584 -0.066 0.000 1.170 211 A CA 0.833 52.848 52.037 -0.036 0.000 0.645 211 A CB -0.099 18.875 19.000 -0.043 0.000 0.816 211 A HN 0.189 nan 8.150 nan 0.000 0.447 212 V N -0.084 119.778 119.914 -0.085 0.000 2.407 212 V HA -0.105 4.017 4.120 0.005 0.000 0.245 212 V C 0.523 176.561 176.094 -0.093 0.000 1.041 212 V CA 1.129 63.352 62.300 -0.128 0.000 1.040 212 V CB -0.814 30.914 31.823 -0.159 0.000 0.671 212 V HN 0.616 nan 8.190 nan 0.000 0.455 213 K N 1.371 121.749 120.400 -0.037 0.000 3.419 213 K HA -0.214 4.109 4.320 0.005 0.000 0.272 213 K C -0.406 176.185 176.600 -0.014 0.000 0.973 213 K CA 1.039 57.321 56.287 -0.009 0.000 0.749 213 K CB -1.380 31.108 32.500 -0.020 0.000 1.403 213 K HN 0.634 nan 8.250 nan 0.000 0.456 214 D N 0.287 120.693 120.400 0.010 0.000 2.491 214 D HA 0.156 4.799 4.640 0.005 0.000 0.232 214 D C 0.016 176.373 176.300 0.095 0.000 1.334 214 D CA -0.357 53.671 54.000 0.047 0.000 0.909 214 D CB 0.515 41.328 40.800 0.020 0.000 1.513 214 D HN 0.009 nan 8.370 nan 0.000 0.514 215 D N -0.245 120.218 120.400 0.104 0.000 2.117 215 D HA -0.099 4.544 4.640 0.005 0.000 0.198 215 D C 1.856 178.202 176.300 0.076 0.000 0.982 215 D CA 1.108 55.186 54.000 0.129 0.000 0.828 215 D CB 0.441 41.319 40.800 0.129 0.000 0.967 215 D HN 0.200 nan 8.370 nan 0.000 0.464 216 S N -0.151 115.599 115.700 0.083 0.000 2.359 216 S HA -0.211 4.262 4.470 0.005 0.000 0.222 216 S C 1.594 176.270 174.600 0.127 0.000 1.038 216 S CA 1.126 59.375 58.200 0.082 0.000 1.051 216 S CB -0.638 62.618 63.200 0.094 0.000 0.944 216 S HN 0.447 nan 8.310 nan 0.000 0.433 217 W N 2.455 123.752 121.300 -0.004 0.000 2.315 217 W HA -0.176 4.486 4.660 0.004 0.000 0.323 217 W C 1.853 178.396 176.519 0.040 0.000 1.233 217 W CA 1.510 58.865 57.345 0.016 0.000 1.267 217 W CB -0.657 28.796 29.460 -0.012 0.000 1.160 217 W HN 0.195 nan 8.180 nan 0.000 0.474 218 L N 0.224 121.515 121.223 0.113 0.000 2.127 218 L HA -0.234 4.108 4.340 0.005 0.000 0.211 218 L C 2.019 178.893 176.870 0.007 0.000 1.089 218 L CA 1.713 56.482 54.840 -0.119 0.000 0.757 218 L CB -0.838 40.974 42.059 -0.413 0.000 0.899 218 L HN 0.027 nan 8.230 nan 0.000 0.434 219 K N -0.872 119.525 120.400 -0.006 0.000 2.374 219 K HA 0.134 4.457 4.320 0.005 0.000 0.196 219 K C 1.334 178.007 176.600 0.122 0.000 1.023 219 K CA 0.271 56.583 56.287 0.041 0.000 1.103 219 K CB 0.715 33.017 32.500 -0.329 0.000 0.848 219 K HN 0.310 nan 8.250 nan 0.000 0.528 220 G N 0.574 109.384 108.800 0.016 0.000 2.474 220 G HA2 -0.070 3.893 3.960 0.005 0.000 0.205 220 G HA3 -0.070 3.893 3.960 0.005 0.000 0.205 220 G C 0.793 175.621 174.900 -0.120 0.000 1.934 220 G CA -0.171 44.925 45.100 -0.008 0.000 0.713 220 G HN 0.067 nan 8.290 nan 0.000 0.773 221 E N -0.296 119.778 120.200 -0.210 0.000 2.085 221 E HA -0.155 4.198 4.350 0.005 0.000 0.194 221 E C 2.152 178.449 176.600 -0.505 0.000 0.994 221 E CA 1.134 57.362 56.400 -0.287 0.000 0.801 221 E CB -0.226 29.380 29.700 -0.158 0.000 0.743 221 E HN 0.243 nan 8.360 nan 0.000 0.453 222 F N 1.672 120.967 119.950 -1.091 0.000 2.126 222 F HA -0.232 4.298 4.527 0.004 0.000 0.299 222 F C 2.104 177.640 175.800 -0.440 0.000 1.096 222 F CA 1.383 58.771 58.000 -1.021 0.000 1.255 222 F CB -0.207 38.013 39.000 -1.300 0.000 0.997 222 F HN -0.002 nan 8.300 nan 0.000 0.479 223 I N -0.307 120.046 120.570 -0.363 0.000 2.163 223 I HA -0.278 3.895 4.170 0.005 0.000 0.240 223 I C 2.205 178.164 176.117 -0.263 0.000 1.081 223 I CA 1.910 63.053 61.300 -0.262 0.000 1.353 223 I CB -1.619 36.397 38.000 0.027 0.000 1.054 223 I HN 0.159 nan 8.210 nan 0.000 0.407 224 T N 0.434 114.870 114.554 -0.196 0.000 2.746 224 T HA -0.153 4.199 4.350 0.005 0.000 0.267 224 T C 1.917 176.509 174.700 -0.180 0.000 1.039 224 T CA 1.976 63.986 62.100 -0.150 0.000 1.142 224 T CB -0.524 68.283 68.868 -0.102 0.000 0.866 224 T HN 0.342 nan 8.240 nan 0.000 0.444 225 T N 2.109 116.523 114.554 -0.233 0.000 2.622 225 T HA -0.119 4.234 4.350 0.005 0.000 0.266 225 T C 2.223 176.792 174.700 -0.219 0.000 1.047 225 T CA 1.402 63.384 62.100 -0.196 0.000 1.159 225 T CB -0.673 68.085 68.868 -0.184 0.000 0.863 225 T HN 0.180 nan 8.240 nan 0.000 0.422 226 V N 1.445 121.145 119.914 -0.356 0.000 2.295 226 V HA -0.224 3.899 4.120 0.005 0.000 0.246 226 V C 2.626 178.603 176.094 -0.194 0.000 1.049 226 V CA 1.714 63.833 62.300 -0.302 0.000 1.024 226 V CB -0.776 30.770 31.823 -0.461 0.000 0.648 226 V HN 0.498 nan 8.190 nan 0.000 0.447 227 Q N -0.598 119.089 119.800 -0.189 0.000 2.084 227 Q HA -0.217 4.125 4.340 0.005 0.000 0.202 227 Q C 2.266 178.194 176.000 -0.121 0.000 0.978 227 Q CA 1.394 57.114 55.803 -0.138 0.000 0.844 227 Q CB -0.138 28.529 28.738 -0.119 0.000 0.898 227 Q HN 0.554 nan 8.270 nan 0.000 0.426 228 Q N -0.191 119.543 119.800 -0.110 0.000 2.425 228 Q HA 0.004 4.347 4.340 0.005 0.000 0.204 228 Q C 1.608 177.565 176.000 -0.071 0.000 0.933 228 Q CA 0.279 56.031 55.803 -0.085 0.000 0.939 228 Q CB 0.167 28.862 28.738 -0.071 0.000 1.044 228 Q HN 0.128 nan 8.270 nan 0.000 0.513 229 R N 0.984 121.438 120.500 -0.076 0.000 2.112 229 R HA -0.148 4.195 4.340 0.005 0.000 0.242 229 R C 2.086 178.366 176.300 -0.033 0.000 1.137 229 R CA 2.131 58.201 56.100 -0.051 0.000 0.944 229 R CB -1.121 29.148 30.300 -0.052 0.000 0.857 229 R HN 0.343 nan 8.270 nan 0.000 0.435 230 G N -0.779 107.998 108.800 -0.038 0.000 2.418 230 G HA2 -0.234 3.728 3.960 0.005 0.000 0.217 230 G HA3 -0.234 3.728 3.960 0.005 0.000 0.217 230 G C 1.553 176.437 174.900 -0.026 0.000 1.158 230 G CA 0.962 46.049 45.100 -0.022 0.000 0.771 230 G HN 0.521 nan 8.290 nan 0.000 0.545 231 A N 1.019 123.814 122.820 -0.042 0.000 1.933 231 A HA 0.307 4.630 4.320 0.005 0.000 0.218 231 A C 2.768 180.337 177.584 -0.025 0.000 1.175 231 A CA 2.132 54.148 52.037 -0.036 0.000 0.628 231 A CB -0.626 18.346 19.000 -0.046 0.000 0.814 231 A HN 0.754 nan 8.150 nan 0.000 0.444 232 A N -0.666 122.139 122.820 -0.025 0.000 1.930 232 A HA 0.077 4.400 4.320 0.005 0.000 0.217 232 A C 2.182 179.761 177.584 -0.008 0.000 1.175 232 A CA 1.568 53.595 52.037 -0.016 0.000 0.627 232 A CB -0.713 18.276 19.000 -0.017 0.000 0.815 232 A HN 0.340 nan 8.150 nan 0.000 0.443 233 V N 0.067 119.977 119.914 -0.006 0.000 2.358 233 V HA -0.239 3.884 4.120 0.005 0.000 0.246 233 V C 2.382 178.477 176.094 0.002 0.000 1.047 233 V CA 1.979 64.280 62.300 0.002 0.000 1.035 233 V CB -0.615 31.212 31.823 0.007 0.000 0.658 233 V HN 0.569 nan 8.190 nan 0.000 0.452 234 I N -0.416 120.153 120.570 -0.001 0.000 2.315 234 I HA -0.193 3.979 4.170 0.005 0.000 0.248 234 I C 2.629 178.744 176.117 -0.003 0.000 1.117 234 I CA 1.348 62.647 61.300 -0.001 0.000 1.404 234 I CB -0.392 37.605 38.000 -0.005 0.000 1.071 234 I HN 0.190 nan 8.210 nan 0.000 0.419 235 K N 1.302 121.698 120.400 -0.006 0.000 2.097 235 K HA -0.148 4.174 4.320 0.005 0.000 0.206 235 K C 2.054 178.652 176.600 -0.003 0.000 1.049 235 K CA 1.699 57.982 56.287 -0.006 0.000 0.933 235 K CB -0.045 32.450 32.500 -0.009 0.000 0.717 235 K HN 0.318 nan 8.250 nan 0.000 0.442 236 A N 1.420 124.240 122.820 -0.001 0.000 1.843 236 A HA -0.051 4.272 4.320 0.005 0.000 0.213 236 A C 2.175 179.760 177.584 0.002 0.000 1.202 236 A CA 0.808 52.846 52.037 0.001 0.000 0.607 236 A CB -0.341 18.661 19.000 0.003 0.000 0.847 236 A HN 0.240 nan 8.150 nan 0.000 0.445 237 R N -1.645 118.857 120.500 0.004 0.000 2.092 237 R HA -0.040 4.303 4.340 0.005 0.000 0.231 237 R C 0.239 176.541 176.300 0.003 0.000 1.119 237 R CA 1.228 57.331 56.100 0.005 0.000 0.970 237 R CB -0.148 30.157 30.300 0.008 0.000 0.864 237 R HN 0.350 nan 8.270 nan 0.000 0.440 238 K N -1.137 119.263 120.400 0.002 0.000 3.470 238 K HA -0.048 4.275 4.320 0.005 0.000 0.305 238 K C -1.034 175.567 176.600 0.001 0.000 1.363 238 K CA 0.699 56.986 56.287 -0.000 0.000 0.927 238 K CB -1.405 31.095 32.500 -0.001 0.000 1.355 238 K HN 0.128 nan 8.250 nan 0.000 0.466 239 L N -0.126 121.100 121.223 0.004 0.000 2.466 239 L HA 0.455 4.798 4.340 0.005 0.000 0.258 239 L C 0.463 177.340 176.870 0.012 0.000 0.973 239 L CA -0.909 53.936 54.840 0.008 0.000 0.826 239 L CB 2.066 44.131 42.059 0.009 0.000 1.372 239 L HN 0.126 nan 8.230 nan 0.000 0.409 240 S N 1.064 116.773 115.700 0.016 0.000 2.589 240 S HA 0.218 4.691 4.470 0.005 0.000 0.265 240 S C 0.319 174.935 174.600 0.026 0.000 1.342 240 S CA -0.110 58.102 58.200 0.021 0.000 1.005 240 S CB 1.223 64.439 63.200 0.027 0.000 0.909 240 S HN 0.698 nan 8.310 nan 0.000 0.555 241 S N 1.392 117.109 115.700 0.029 0.000 2.579 241 S HA 0.619 5.091 4.470 0.005 0.000 0.275 241 S C 0.591 175.212 174.600 0.035 0.000 1.345 241 S CA -0.216 58.002 58.200 0.031 0.000 1.031 241 S CB 0.934 64.153 63.200 0.033 0.000 0.892 241 S HN 1.580 nan 8.310 nan 0.000 0.529 242 A N 2.764 125.605 122.820 0.037 0.000 1.633 242 A HA 0.232 4.555 4.320 0.005 0.000 0.212 242 A C 1.656 179.264 177.584 0.040 0.000 1.823 242 A CA 0.458 52.521 52.037 0.043 0.000 1.343 242 A CB -0.776 18.257 19.000 0.056 0.000 1.309 242 A HN 0.819 nan 8.150 nan 0.000 0.404 243 M N 1.368 120.991 119.600 0.039 0.000 2.086 243 M HA -0.159 4.324 4.480 0.005 0.000 0.261 243 M C 2.168 178.483 176.300 0.025 0.000 1.067 243 M CA 2.652 57.971 55.300 0.032 0.000 1.116 243 M CB -0.110 32.508 32.600 0.030 0.000 1.348 243 M HN 0.566 nan 8.290 nan 0.000 0.407 244 S N 0.081 115.796 115.700 0.024 0.000 2.436 244 S HA 0.090 4.563 4.470 0.005 0.000 0.228 244 S C 1.941 176.552 174.600 0.018 0.000 1.014 244 S CA 0.612 58.825 58.200 0.022 0.000 0.950 244 S CB -0.552 62.663 63.200 0.025 0.000 0.784 244 S HN 0.570 nan 8.310 nan 0.000 0.504 245 A N 2.265 125.096 122.820 0.018 0.000 1.872 245 A HA 0.447 4.769 4.320 0.005 0.000 0.214 245 A C 2.556 180.138 177.584 -0.004 0.000 1.187 245 A CA 1.400 53.441 52.037 0.006 0.000 0.614 245 A CB -1.531 17.478 19.000 0.015 0.000 0.826 245 A HN 0.799 nan 8.150 nan 0.000 0.442 246 A N -0.221 122.603 122.820 0.007 0.000 1.917 246 A HA -0.214 4.108 4.320 0.005 0.000 0.219 246 A C 2.184 179.764 177.584 -0.008 0.000 1.182 246 A CA 2.139 54.176 52.037 0.001 0.000 0.633 246 A CB -0.442 18.566 19.000 0.013 0.000 0.819 246 A HN 0.362 nan 8.150 nan 0.000 0.448 247 K N -0.023 120.377 120.400 -0.001 0.000 2.057 247 K HA -0.039 4.283 4.320 0.005 0.000 0.206 247 K C 2.124 178.720 176.600 -0.006 0.000 1.050 247 K CA 1.463 57.748 56.287 -0.003 0.000 0.935 247 K CB -0.524 31.980 32.500 0.007 0.000 0.715 247 K HN 0.377 nan 8.250 nan 0.000 0.439 248 A N 1.001 123.820 122.820 -0.002 0.000 2.015 248 A HA -0.057 4.266 4.320 0.005 0.000 0.219 248 A C 2.241 179.826 177.584 0.001 0.000 1.163 248 A CA 0.954 52.992 52.037 0.003 0.000 0.646 248 A CB -0.369 18.632 19.000 0.002 0.000 0.806 248 A HN 0.303 nan 8.150 nan 0.000 0.448 249 I N -0.916 119.638 120.570 -0.027 0.000 2.252 249 I HA -0.285 3.888 4.170 0.005 0.000 0.245 249 I C 2.436 178.534 176.117 -0.031 0.000 1.102 249 I CA 0.873 62.142 61.300 -0.052 0.000 1.385 249 I CB -0.428 37.536 38.000 -0.061 0.000 1.064 249 I HN 0.363 nan 8.210 nan 0.000 0.414 250 C N 0.837 120.110 119.300 -0.045 0.000 2.413 250 C HA -0.184 4.279 4.460 0.005 0.000 0.276 250 C C 2.456 177.415 174.990 -0.051 0.000 1.236 250 C CA 0.980 59.950 59.018 -0.080 0.000 1.735 250 C CB -0.987 26.709 27.740 -0.075 0.000 2.031 250 C HN 0.529 nan 8.230 nan 0.000 0.474 251 D N -0.975 119.418 120.400 -0.013 0.000 2.117 251 D HA -0.125 4.518 4.640 0.005 0.000 0.198 251 D C 1.725 178.047 176.300 0.036 0.000 0.982 251 D CA 1.472 55.471 54.000 -0.002 0.000 0.828 251 D CB -0.719 40.074 40.800 -0.012 0.000 0.967 251 D HN 0.718 nan 8.370 nan 0.000 0.464 252 H N 0.285 119.323 119.070 -0.054 0.000 2.321 252 H HA -0.072 4.488 4.556 0.007 0.000 0.300 252 H C 1.904 177.234 175.328 0.004 0.000 1.087 252 H CA 1.547 57.575 56.048 -0.035 0.000 1.319 252 H CB 0.130 29.869 29.762 -0.038 0.000 1.379 252 H HN -0.097 nan 8.280 nan 0.000 0.501 253 V N 0.781 120.824 119.914 0.214 0.000 2.453 253 V HA -0.167 3.956 4.120 0.005 0.000 0.247 253 V C 2.548 178.686 176.094 0.072 0.000 1.048 253 V CA 1.890 64.278 62.300 0.147 0.000 1.049 253 V CB -0.572 31.234 31.823 -0.028 0.000 0.672 253 V HN 0.405 nan 8.190 nan 0.000 0.457 254 R N 0.341 120.847 120.500 0.010 0.000 2.081 254 R HA -0.181 4.162 4.340 0.005 0.000 0.235 254 R C 1.937 178.388 176.300 0.252 0.000 1.131 254 R CA 1.978 58.163 56.100 0.141 0.000 0.960 254 R CB -0.268 30.080 30.300 0.080 0.000 0.856 254 R HN 0.461 nan 8.270 nan 0.000 0.436 255 D N 0.339 120.817 120.400 0.129 0.000 2.178 255 D HA -0.102 4.541 4.640 0.005 0.000 0.202 255 D C 1.876 178.244 176.300 0.114 0.000 0.974 255 D CA 0.983 55.043 54.000 0.101 0.000 0.841 255 D CB -0.018 40.784 40.800 0.002 0.000 0.953 255 D HN 0.342 nan 8.370 nan 0.000 0.478 256 I N -0.350 120.299 120.570 0.131 0.000 2.163 256 I HA -0.209 3.964 4.170 0.005 0.000 0.240 256 I C 2.471 178.676 176.117 0.148 0.000 1.081 256 I CA 0.808 62.200 61.300 0.154 0.000 1.353 256 I CB -0.107 38.039 38.000 0.243 0.000 1.054 256 I HN 0.156 nan 8.210 nan 0.000 0.407 257 W N 0.639 121.927 121.300 -0.020 0.000 2.388 257 W HA -0.173 4.493 4.660 0.010 0.000 0.294 257 W C 1.826 178.125 176.519 -0.368 0.000 1.212 257 W CA 1.362 58.599 57.345 -0.180 0.000 1.271 257 W CB 0.044 29.376 29.460 -0.214 0.000 1.126 257 W HN 0.102 nan 8.180 nan 0.000 0.535 258 F N -0.295 119.758 119.950 0.171 0.000 2.706 258 F HA 0.352 4.880 4.527 0.002 0.000 0.308 258 F C 1.144 176.966 175.800 0.036 0.000 1.095 258 F CA 1.055 59.106 58.000 0.086 0.000 1.244 258 F CB -0.132 38.924 39.000 0.093 0.000 1.063 258 F HN -0.134 nan 8.300 nan 0.000 0.582 259 G N 0.815 109.717 108.800 0.170 0.000 2.699 259 G HA2 -0.028 3.935 3.960 0.005 0.000 0.686 259 G HA3 -0.028 3.935 3.960 0.005 0.000 0.686 259 G C -0.211 174.749 174.900 0.100 0.000 1.301 259 G CA -0.661 44.502 45.100 0.106 0.000 0.816 259 G HN 0.348 nan 8.290 nan 0.000 0.595 260 T N -0.081 114.516 114.554 0.071 0.000 2.922 260 T HA 0.750 5.102 4.350 0.005 0.000 0.285 260 T C -1.917 172.811 174.700 0.048 0.000 1.005 260 T CA -0.939 61.193 62.100 0.052 0.000 1.061 260 T CB 1.728 70.627 68.868 0.052 0.000 1.007 260 T HN 0.609 nan 8.240 nan 0.000 0.502 261 P HA 0.207 nan 4.420 nan 0.000 0.274 261 P C -0.010 177.304 177.300 0.024 0.000 1.231 261 P CA -0.659 62.453 63.100 0.021 0.000 0.790 261 P CB 0.284 31.985 31.700 0.003 0.000 0.951 262 E N 0.863 121.078 120.200 0.025 0.000 2.652 262 E HA 0.056 4.409 4.350 0.005 0.000 0.255 262 E C 0.549 177.165 176.600 0.026 0.000 0.952 262 E CA 0.363 56.782 56.400 0.030 0.000 0.947 262 E CB -0.858 28.857 29.700 0.025 0.000 0.912 262 E HN 0.793 nan 8.360 nan 0.000 0.489 263 G N 2.801 111.628 108.800 0.045 0.000 2.221 263 G HA2 -0.333 3.629 3.960 0.005 0.000 0.265 263 G HA3 -0.333 3.629 3.960 0.005 0.000 0.265 263 G C -0.142 174.760 174.900 0.003 0.000 1.041 263 G CA 0.645 45.773 45.100 0.046 0.000 0.807 263 G HN 0.711 nan 8.290 nan 0.000 0.502 264 E N -0.897 119.308 120.200 0.008 0.000 2.321 264 E HA 0.643 4.996 4.350 0.005 0.000 0.278 264 E C -0.432 176.168 176.600 -0.001 0.000 0.902 264 E CA -1.165 55.168 56.400 -0.112 0.000 0.758 264 E CB 1.484 31.129 29.700 -0.092 0.000 1.213 264 E HN 0.376 nan 8.360 nan 0.000 0.426 265 F N 1.398 121.369 119.950 0.036 0.000 2.579 265 F HA 0.790 5.317 4.527 0.000 0.000 0.324 265 F C -0.548 175.255 175.800 0.004 0.000 1.058 265 F CA -1.104 56.904 58.000 0.014 0.000 0.944 265 F CB 0.780 39.784 39.000 0.007 0.000 1.245 265 F HN 0.123 nan 8.300 nan 0.000 0.477 266 V N -1.739 118.266 119.914 0.153 0.000 3.001 266 V HA 0.731 4.854 4.120 0.005 0.000 0.314 266 V C -0.464 175.603 176.094 -0.046 0.000 1.099 266 V CA -1.021 61.229 62.300 -0.084 0.000 0.989 266 V CB 1.302 32.965 31.823 -0.266 0.000 1.040 266 V HN 0.880 nan 8.190 nan 0.000 0.434 267 S N 3.266 118.900 115.700 -0.111 0.000 2.523 267 S HA 0.725 5.198 4.470 0.005 0.000 0.275 267 S C -0.384 174.154 174.600 -0.103 0.000 1.281 267 S CA -0.341 57.840 58.200 -0.032 0.000 1.050 267 S CB 0.411 63.675 63.200 0.107 0.000 0.937 267 S HN 0.813 nan 8.310 nan 0.000 0.492 268 M N 2.398 121.936 119.600 -0.103 0.000 2.322 268 M HA 0.391 4.874 4.480 0.005 0.000 0.285 268 M C -0.274 175.978 176.300 -0.081 0.000 1.119 268 M CA -0.412 54.817 55.300 -0.118 0.000 0.953 268 M CB 1.848 34.303 32.600 -0.241 0.000 1.701 268 M HN 0.793 nan 8.290 nan 0.000 0.479 269 G N 5.236 114.026 108.800 -0.017 0.000 2.349 269 G HA2 0.603 4.566 3.960 0.005 0.000 0.281 269 G HA3 0.603 4.566 3.960 0.005 0.000 0.281 269 G C -0.670 174.219 174.900 -0.017 0.000 1.182 269 G CA -0.370 44.733 45.100 0.003 0.000 0.899 269 G HN 0.786 nan 8.290 nan 0.000 0.455 270 I N 0.047 120.602 120.570 -0.024 0.000 3.279 270 I HA 0.619 4.792 4.170 0.005 0.000 0.315 270 I C -0.629 175.544 176.117 0.093 0.000 1.187 270 I CA -1.664 59.562 61.300 -0.125 0.000 0.953 270 I CB 1.822 39.309 38.000 -0.855 0.000 1.279 270 I HN 0.351 nan 8.210 nan 0.000 0.465 271 I N 2.114 122.793 120.570 0.181 0.000 2.692 271 I HA 0.087 4.260 4.170 0.005 0.000 0.284 271 I C 1.372 177.639 176.117 0.249 0.000 1.159 271 I CA 0.765 62.213 61.300 0.246 0.000 1.423 271 I CB 1.546 39.711 38.000 0.275 0.000 1.380 271 I HN 0.746 nan 8.210 nan 0.000 0.580 272 S N 3.152 119.014 115.700 0.271 0.000 2.605 272 S HA 0.170 4.643 4.470 0.005 0.000 0.217 272 S C 0.186 174.869 174.600 0.139 0.000 0.958 272 S CA -0.487 57.873 58.200 0.266 0.000 0.919 272 S CB -0.686 62.724 63.200 0.350 0.000 0.780 272 S HN 0.678 nan 8.310 nan 0.000 0.507 273 D N 2.626 123.109 120.400 0.138 0.000 2.479 273 D HA 0.382 5.025 4.640 0.005 0.000 0.257 273 D C 1.374 177.714 176.300 0.066 0.000 1.230 273 D CA 1.637 55.697 54.000 0.098 0.000 0.912 273 D CB 0.052 40.916 40.800 0.106 0.000 1.130 273 D HN 0.467 nan 8.370 nan 0.000 0.515 274 G N 2.860 111.683 108.800 0.038 0.000 2.195 274 G HA2 -0.324 3.639 3.960 0.005 0.000 0.246 274 G HA3 -0.324 3.639 3.960 0.005 0.000 0.246 274 G C 0.424 175.318 174.900 -0.010 0.000 0.984 274 G CA 0.120 45.228 45.100 0.013 0.000 0.633 274 G HN 0.755 nan 8.290 nan 0.000 0.525 275 N N -0.402 118.284 118.700 -0.024 0.000 2.265 275 N HA 0.357 5.099 4.740 0.005 0.000 0.231 275 N C 0.738 176.245 175.510 -0.005 0.000 1.266 275 N CA 0.949 53.974 53.050 -0.041 0.000 0.862 275 N CB 0.687 39.167 38.487 -0.012 0.000 1.100 275 N HN 0.016 nan 8.380 nan 0.000 0.439 276 S N -0.285 115.383 115.700 -0.052 0.000 2.575 276 S HA 0.190 4.662 4.470 0.005 0.000 0.237 276 S C -0.499 173.910 174.600 -0.319 0.000 0.975 276 S CA -0.508 57.574 58.200 -0.197 0.000 0.960 276 S CB -0.372 62.640 63.200 -0.313 0.000 0.822 276 S HN 0.571 nan 8.310 nan 0.000 0.472 277 Y N 0.722 121.062 120.300 0.067 0.000 2.571 277 Y HA 0.332 4.884 4.550 0.003 0.000 0.275 277 Y C 1.535 177.406 175.900 -0.048 0.000 1.179 277 Y CA -0.206 57.912 58.100 0.030 0.000 1.242 277 Y CB 0.338 38.861 38.460 0.106 0.000 1.126 277 Y HN 0.292 nan 8.280 nan 0.000 0.524 278 G N 0.611 109.437 108.800 0.044 0.000 2.182 278 G HA2 -0.228 3.735 3.960 0.005 0.000 0.248 278 G HA3 -0.228 3.735 3.960 0.005 0.000 0.248 278 G C -0.536 174.344 174.900 -0.032 0.000 1.042 278 G CA 0.209 45.306 45.100 -0.005 0.000 0.775 278 G HN 0.133 nan 8.290 nan 0.000 0.501 279 V N 0.773 120.672 119.914 -0.026 0.000 2.417 279 V HA 0.491 4.614 4.120 0.005 0.000 0.291 279 V C -1.488 174.582 176.094 -0.041 0.000 1.024 279 V CA -1.851 60.372 62.300 -0.128 0.000 0.861 279 V CB 1.899 33.501 31.823 -0.369 0.000 0.985 279 V HN 0.128 nan 8.190 nan 0.000 0.436 280 P HA 0.010 nan 4.420 nan 0.000 0.267 280 P C -0.382 176.946 177.300 0.047 0.000 1.195 280 P CA 0.240 63.349 63.100 0.015 0.000 0.773 280 P CB 0.454 32.170 31.700 0.026 0.000 0.837 281 D N 0.938 121.373 120.400 0.058 0.000 2.433 281 D HA 0.038 4.681 4.640 0.005 0.000 0.255 281 D C 0.584 176.943 176.300 0.098 0.000 1.226 281 D CA 0.190 54.239 54.000 0.081 0.000 1.015 281 D CB 0.027 40.865 40.800 0.063 0.000 1.091 281 D HN 0.442 nan 8.370 nan 0.000 0.527 282 D N -1.042 119.426 120.400 0.113 0.000 2.945 282 D HA -0.175 4.467 4.640 0.005 0.000 0.225 282 D C -1.052 175.338 176.300 0.149 0.000 1.158 282 D CA 0.638 54.712 54.000 0.124 0.000 0.805 282 D CB -1.139 39.724 40.800 0.105 0.000 1.098 282 D HN 0.218 nan 8.370 nan 0.000 0.426 283 L N -0.292 121.031 121.223 0.167 0.000 2.323 283 L HA 0.590 4.933 4.340 0.005 0.000 0.265 283 L C 0.207 177.208 176.870 0.218 0.000 1.012 283 L CA -1.169 53.781 54.840 0.184 0.000 0.820 283 L CB 1.749 43.932 42.059 0.207 0.000 1.334 283 L HN -0.033 nan 8.230 nan 0.000 0.427 284 L N 2.037 123.371 121.223 0.185 0.000 2.321 284 L HA 0.397 4.740 4.340 0.005 0.000 0.272 284 L C -1.368 175.607 176.870 0.176 0.000 1.050 284 L CA -0.236 54.710 54.840 0.177 0.000 0.893 284 L CB 0.328 42.461 42.059 0.123 0.000 1.272 284 L HN 0.419 nan 8.230 nan 0.000 0.435 285 Y N 2.452 122.803 120.300 0.086 0.000 2.409 285 Y HA 0.397 4.949 4.550 0.004 0.000 0.339 285 Y C 0.250 176.103 175.900 -0.078 0.000 1.033 285 Y CA -0.313 57.771 58.100 -0.027 0.000 1.094 285 Y CB 1.960 40.375 38.460 -0.075 0.000 1.210 285 Y HN 0.426 nan 8.280 nan 0.000 0.456 286 S N 5.458 121.014 115.700 -0.239 0.000 2.499 286 S HA 0.531 5.004 4.470 0.005 0.000 0.275 286 S C -1.182 173.305 174.600 -0.188 0.000 1.257 286 S CA -0.163 57.952 58.200 -0.142 0.000 1.050 286 S CB -0.456 62.649 63.200 -0.158 0.000 0.937 286 S HN 0.483 nan 8.310 nan 0.000 0.490 287 F N 4.639 124.555 119.950 -0.057 0.000 2.593 287 F HA 0.559 5.090 4.527 0.007 0.000 0.320 287 F C -2.128 173.456 175.800 -0.361 0.000 1.060 287 F CA -2.310 55.571 58.000 -0.199 0.000 0.940 287 F CB 1.984 40.944 39.000 -0.067 0.000 1.268 287 F HN 0.382 nan 8.300 nan 0.000 0.475 288 P HA 0.265 nan 4.420 nan 0.000 0.281 288 P C -1.141 176.069 177.300 -0.149 0.000 1.286 288 P CA -0.110 62.817 63.100 -0.287 0.000 0.772 288 P CB 1.082 32.383 31.700 -0.666 0.000 0.862 289 V N 0.902 120.811 119.914 -0.008 0.000 3.102 289 V HA 0.901 5.024 4.120 0.005 0.000 0.312 289 V C -0.241 175.935 176.094 0.136 0.000 1.135 289 V CA -0.955 61.378 62.300 0.055 0.000 1.022 289 V CB 1.818 33.671 31.823 0.050 0.000 1.056 289 V HN 0.592 nan 8.190 nan 0.000 0.436 290 T N 0.103 114.748 114.554 0.151 0.000 2.856 290 T HA 0.843 5.196 4.350 0.005 0.000 0.283 290 T C -0.668 174.117 174.700 0.142 0.000 1.008 290 T CA -0.501 61.688 62.100 0.148 0.000 0.997 290 T CB 1.430 70.380 68.868 0.138 0.000 0.992 290 T HN 0.731 nan 8.240 nan 0.000 0.454 291 I N 1.590 122.227 120.570 0.112 0.000 2.603 291 I HA 0.702 4.875 4.170 0.005 0.000 0.300 291 I C -0.319 175.833 176.117 0.058 0.000 1.017 291 I CA -0.912 60.449 61.300 0.101 0.000 1.098 291 I CB 2.303 40.362 38.000 0.098 0.000 1.279 291 I HN 0.729 nan 8.210 nan 0.000 0.437 292 K N 4.178 124.593 120.400 0.024 0.000 2.575 292 K HA 0.240 4.563 4.320 0.005 0.000 0.255 292 K C -1.304 175.268 176.600 -0.046 0.000 0.953 292 K CA -0.421 55.865 56.287 -0.002 0.000 0.840 292 K CB 1.127 33.629 32.500 0.003 0.000 1.303 292 K HN 0.621 nan 8.250 nan 0.000 0.438 293 D N 3.926 124.283 120.400 -0.072 0.000 2.837 293 D HA -0.183 4.460 4.640 0.005 0.000 0.230 293 D C -0.562 175.639 176.300 -0.166 0.000 1.152 293 D CA 1.733 55.658 54.000 -0.125 0.000 0.736 293 D CB -0.545 40.195 40.800 -0.101 0.000 1.084 293 D HN 0.911 nan 8.370 nan 0.000 0.429 294 K N -3.014 117.292 120.400 -0.157 0.000 3.500 294 K HA -0.180 4.142 4.320 0.005 0.000 0.313 294 K C -0.236 176.318 176.600 -0.077 0.000 1.338 294 K CA 1.489 57.684 56.287 -0.153 0.000 0.963 294 K CB -1.431 30.891 32.500 -0.297 0.000 1.267 294 K HN 0.258 nan 8.250 nan 0.000 0.448 295 T N 1.486 115.989 114.554 -0.085 0.000 2.779 295 T HA 0.400 4.753 4.350 0.005 0.000 0.280 295 T C -0.161 174.505 174.700 -0.057 0.000 0.987 295 T CA -0.831 61.178 62.100 -0.152 0.000 0.966 295 T CB 0.560 69.311 68.868 -0.195 0.000 0.933 295 T HN 0.304 nan 8.240 nan 0.000 0.442 296 W N 2.656 123.949 121.300 -0.011 0.000 2.359 296 W HA 0.738 5.401 4.660 0.005 0.000 0.344 296 W C -0.583 175.930 176.519 -0.009 0.000 1.170 296 W CA -1.053 56.288 57.345 -0.008 0.000 1.296 296 W CB 0.722 30.182 29.460 -0.000 0.000 1.197 296 W HN 0.449 nan 8.180 nan 0.000 0.618 297 K N 2.880 123.530 120.400 0.415 0.000 2.565 297 K HA 0.350 4.673 4.320 0.005 0.000 0.249 297 K C -0.863 175.898 176.600 0.269 0.000 0.958 297 K CA -0.763 55.706 56.287 0.303 0.000 0.806 297 K CB 1.791 34.351 32.500 0.101 0.000 1.194 297 K HN 0.611 nan 8.250 nan 0.000 0.434 298 I N 3.738 124.455 120.570 0.245 0.000 2.710 298 I HA -0.032 4.141 4.170 0.005 0.000 0.286 298 I C 0.359 176.519 176.117 0.072 0.000 1.181 298 I CA -0.449 60.902 61.300 0.086 0.000 1.430 298 I CB 0.837 38.821 38.000 -0.025 0.000 1.367 298 I HN 0.250 nan 8.210 nan 0.000 0.577 299 V N 6.290 126.202 119.914 -0.004 0.000 2.521 299 V HA 0.070 4.193 4.120 0.005 0.000 0.286 299 V C 0.313 176.473 176.094 0.110 0.000 1.034 299 V CA -0.109 62.164 62.300 -0.045 0.000 1.045 299 V CB 0.263 31.869 31.823 -0.362 0.000 0.974 299 V HN 0.694 nan 8.190 nan 0.000 0.480 300 E N 2.310 122.567 120.200 0.095 0.000 2.222 300 E HA 0.643 4.995 4.350 0.005 0.000 0.267 300 E C 0.893 177.536 176.600 0.071 0.000 0.963 300 E CA 0.163 56.625 56.400 0.104 0.000 0.837 300 E CB 1.683 31.386 29.700 0.004 0.000 1.183 300 E HN 0.908 nan 8.360 nan 0.000 0.403 301 G N 1.442 110.265 108.800 0.037 0.000 2.176 301 G HA2 -0.243 3.720 3.960 0.005 0.000 0.232 301 G HA3 -0.243 3.720 3.960 0.005 0.000 0.232 301 G C 0.010 174.966 174.900 0.094 0.000 0.986 301 G CA -0.301 44.823 45.100 0.039 0.000 0.643 301 G HN 0.353 nan 8.290 nan 0.000 0.522 302 L N 2.472 123.798 121.223 0.172 0.000 2.477 302 L HA 0.328 4.670 4.340 0.005 0.000 0.272 302 L C -1.542 175.462 176.870 0.224 0.000 1.157 302 L CA -1.599 53.267 54.840 0.043 0.000 0.889 302 L CB 0.248 42.187 42.059 -0.200 0.000 1.158 302 L HN -0.003 nan 8.230 nan 0.000 0.473 303 P HA 0.161 nan 4.420 nan 0.000 0.276 303 P C -0.689 176.846 177.300 0.392 0.000 1.253 303 P CA -0.195 63.077 63.100 0.287 0.000 0.766 303 P CB 0.753 32.596 31.700 0.238 0.000 0.845 304 I N 4.043 124.776 120.570 0.271 0.000 2.307 304 I HA 0.151 4.324 4.170 0.005 0.000 0.289 304 I C 1.347 177.550 176.117 0.143 0.000 1.021 304 I CA -0.751 60.684 61.300 0.224 0.000 1.224 304 I CB -0.086 38.006 38.000 0.152 0.000 1.376 304 I HN 0.445 nan 8.210 nan 0.000 0.470 305 N N 4.764 123.550 118.700 0.145 0.000 2.285 305 N HA 0.087 4.830 4.740 0.005 0.000 0.262 305 N C 0.057 175.617 175.510 0.083 0.000 1.299 305 N CA -0.666 52.444 53.050 0.101 0.000 0.930 305 N CB 1.180 39.722 38.487 0.091 0.000 1.157 305 N HN 0.327 nan 8.380 nan 0.000 0.532 306 D N -0.151 120.295 120.400 0.077 0.000 2.097 306 D HA -0.119 4.523 4.640 0.005 0.000 0.197 306 D C 1.492 177.814 176.300 0.035 0.000 0.984 306 D CA 0.973 55.000 54.000 0.046 0.000 0.826 306 D CB -0.544 40.283 40.800 0.046 0.000 0.973 306 D HN 0.534 nan 8.370 nan 0.000 0.460 307 F N 1.696 121.620 119.950 -0.043 0.000 2.120 307 F HA -0.247 4.282 4.527 0.004 0.000 0.300 307 F C 2.311 178.014 175.800 -0.161 0.000 1.095 307 F CA 1.466 59.426 58.000 -0.066 0.000 1.249 307 F CB -0.009 38.989 39.000 -0.004 0.000 0.995 307 F HN -0.152 nan 8.300 nan 0.000 0.480 308 S N -0.172 115.541 115.700 0.021 0.000 2.414 308 S HA -0.106 4.366 4.470 0.005 0.000 0.227 308 S C 1.816 176.234 174.600 -0.303 0.000 1.022 308 S CA 0.817 58.914 58.200 -0.171 0.000 0.958 308 S CB -0.274 63.091 63.200 0.274 0.000 0.797 308 S HN 0.313 nan 8.310 nan 0.000 0.493 309 R N 2.514 122.908 120.500 -0.176 0.000 2.103 309 R HA 0.007 4.350 4.340 0.005 0.000 0.234 309 R C 0.865 177.021 176.300 -0.239 0.000 1.132 309 R CA 1.434 57.431 56.100 -0.172 0.000 0.925 309 R CB -0.630 29.613 30.300 -0.095 0.000 0.842 309 R HN 0.302 nan 8.270 nan 0.000 0.430 310 E N 0.347 120.392 120.200 -0.259 0.000 2.398 310 E HA -0.013 4.340 4.350 0.005 0.000 0.263 310 E C -0.074 176.251 176.600 -0.457 0.000 1.046 310 E CA 0.355 56.581 56.400 -0.290 0.000 0.908 310 E CB 0.572 30.117 29.700 -0.259 0.000 0.963 310 E HN 0.250 nan 8.360 nan 0.000 0.431 311 K N 1.268 121.425 120.400 -0.405 0.000 6.979 311 K HA -0.222 4.101 4.320 0.005 0.000 0.476 311 K C 1.736 178.158 176.600 -0.297 0.000 0.373 311 K CA 1.682 57.677 56.287 -0.488 0.000 1.966 311 K CB -1.477 30.423 32.500 -0.999 0.000 0.595 311 K HN 0.558 nan 8.250 nan 0.000 0.788 312 M N 1.517 120.922 119.600 -0.325 0.000 2.108 312 M HA -0.156 4.327 4.480 0.005 0.000 0.261 312 M C 1.330 177.609 176.300 -0.035 0.000 1.066 312 M CA 2.161 57.377 55.300 -0.139 0.000 1.107 312 M CB -0.358 32.060 32.600 -0.303 0.000 1.356 312 M HN 0.185 nan 8.290 nan 0.000 0.406 313 D N 0.401 120.738 120.400 -0.105 0.000 2.183 313 D HA -0.036 4.607 4.640 0.005 0.000 0.203 313 D C 2.095 178.371 176.300 -0.040 0.000 0.969 313 D CA 1.067 55.031 54.000 -0.060 0.000 0.842 313 D CB -0.186 40.564 40.800 -0.084 0.000 0.957 313 D HN 0.358 nan 8.370 nan 0.000 0.484 314 L N 0.634 121.809 121.223 -0.079 0.000 2.109 314 L HA -0.092 4.250 4.340 0.005 0.000 0.207 314 L C 2.342 179.187 176.870 -0.042 0.000 1.086 314 L CA 1.176 55.973 54.840 -0.071 0.000 0.760 314 L CB -0.873 41.120 42.059 -0.109 0.000 0.910 314 L HN 0.036 nan 8.230 nan 0.000 0.437 315 T N -0.225 114.310 114.554 -0.030 0.000 2.777 315 T HA -0.079 4.274 4.350 0.005 0.000 0.266 315 T C 2.127 176.849 174.700 0.037 0.000 1.040 315 T CA 1.036 63.112 62.100 -0.039 0.000 1.141 315 T CB -0.317 68.474 68.868 -0.130 0.000 0.868 315 T HN 0.372 nan 8.240 nan 0.000 0.444 316 A N 2.217 125.151 122.820 0.190 0.000 1.883 316 A HA -0.149 4.174 4.320 0.005 0.000 0.217 316 A C 2.310 179.950 177.584 0.094 0.000 1.186 316 A CA 1.988 54.171 52.037 0.244 0.000 0.624 316 A CB -0.695 18.416 19.000 0.186 0.000 0.822 316 A HN 0.484 nan 8.150 nan 0.000 0.444 317 K N -0.253 120.172 120.400 0.042 0.000 2.032 317 K HA -0.247 4.076 4.320 0.005 0.000 0.209 317 K C 2.105 178.704 176.600 -0.000 0.000 1.048 317 K CA 1.911 58.204 56.287 0.011 0.000 0.927 317 K CB -0.225 32.270 32.500 -0.009 0.000 0.712 317 K HN 0.656 nan 8.250 nan 0.000 0.441 318 E N 0.528 120.721 120.200 -0.012 0.000 2.077 318 E HA -0.186 4.167 4.350 0.005 0.000 0.193 318 E C 2.165 178.747 176.600 -0.030 0.000 0.989 318 E CA 0.917 57.299 56.400 -0.031 0.000 0.800 318 E CB -0.040 29.631 29.700 -0.049 0.000 0.746 318 E HN 0.340 nan 8.360 nan 0.000 0.452 319 L N 0.367 121.584 121.223 -0.011 0.000 2.131 319 L HA -0.146 4.197 4.340 0.005 0.000 0.210 319 L C 2.556 179.421 176.870 -0.008 0.000 1.092 319 L CA 1.048 55.884 54.840 -0.007 0.000 0.759 319 L CB -0.294 41.791 42.059 0.044 0.000 0.903 319 L HN 0.208 nan 8.230 nan 0.000 0.435 320 A N -0.277 122.550 122.820 0.012 0.000 1.898 320 A HA -0.196 4.127 4.320 0.005 0.000 0.216 320 A C 2.147 179.723 177.584 -0.014 0.000 1.181 320 A CA 1.418 53.462 52.037 0.012 0.000 0.620 320 A CB -0.363 18.652 19.000 0.026 0.000 0.819 320 A HN 0.419 nan 8.150 nan 0.000 0.442 321 E N -0.041 120.147 120.200 -0.021 0.000 2.049 321 E HA -0.243 4.110 4.350 0.005 0.000 0.198 321 E C 1.997 178.562 176.600 -0.058 0.000 1.007 321 E CA 1.645 58.026 56.400 -0.032 0.000 0.809 321 E CB -0.268 29.413 29.700 -0.032 0.000 0.749 321 E HN 0.736 nan 8.360 nan 0.000 0.450 322 E N 0.744 120.897 120.200 -0.078 0.000 2.118 322 E HA -0.216 4.137 4.350 0.005 0.000 0.195 322 E C 2.047 178.534 176.600 -0.188 0.000 0.992 322 E CA 0.863 57.193 56.400 -0.116 0.000 0.804 322 E CB -0.056 29.573 29.700 -0.118 0.000 0.741 322 E HN 0.103 nan 8.360 nan 0.000 0.458 323 K N 1.148 121.431 120.400 -0.194 0.000 2.057 323 K HA -0.216 4.106 4.320 0.005 0.000 0.207 323 K C 1.926 178.344 176.600 -0.304 0.000 1.049 323 K CA 1.496 57.567 56.287 -0.359 0.000 0.931 323 K CB 0.093 32.497 32.500 -0.160 0.000 0.714 323 K HN 0.060 nan 8.250 nan 0.000 0.440 324 E N -0.546 119.602 120.200 -0.086 0.000 2.038 324 E HA -0.164 4.188 4.350 0.005 0.000 0.195 324 E C 1.968 178.572 176.600 0.006 0.000 1.000 324 E CA 1.979 58.385 56.400 0.010 0.000 0.803 324 E CB -0.066 29.647 29.700 0.021 0.000 0.750 324 E HN 0.325 nan 8.360 nan 0.000 0.448 325 T N 0.812 115.344 114.554 -0.036 0.000 2.652 325 T HA -0.203 4.150 4.350 0.005 0.000 0.267 325 T C 2.009 176.719 174.700 0.016 0.000 1.039 325 T CA 1.409 63.502 62.100 -0.010 0.000 1.153 325 T CB -0.382 68.456 68.868 -0.051 0.000 0.863 325 T HN 0.273 nan 8.240 nan 0.000 0.428 326 A N 1.080 123.847 122.820 -0.087 0.000 1.902 326 A HA -0.027 4.295 4.320 0.005 0.000 0.217 326 A C 1.981 179.650 177.584 0.141 0.000 1.181 326 A CA 1.427 53.443 52.037 -0.035 0.000 0.623 326 A CB -0.888 17.992 19.000 -0.199 0.000 0.818 326 A HN 0.433 nan 8.150 nan 0.000 0.443 327 F N -0.155 119.854 119.950 0.098 0.000 2.206 327 F HA -0.009 4.521 4.527 0.004 0.000 0.298 327 F C 2.243 178.091 175.800 0.080 0.000 1.090 327 F CA 0.758 58.805 58.000 0.078 0.000 1.323 327 F CB -1.021 38.008 39.000 0.049 0.000 1.028 327 F HN 0.456 nan 8.300 nan 0.000 0.492 328 E N 0.087 120.432 120.200 0.242 0.000 2.038 328 E HA -0.293 4.060 4.350 0.005 0.000 0.195 328 E C 2.295 179.004 176.600 0.181 0.000 1.000 328 E CA 1.612 58.115 56.400 0.171 0.000 0.803 328 E CB -0.520 29.259 29.700 0.132 0.000 0.750 328 E HN 0.280 nan 8.360 nan 0.000 0.448 329 F N 0.760 120.751 119.950 0.069 0.000 2.095 329 F HA -0.210 4.319 4.527 0.004 0.000 0.298 329 F C 1.826 177.670 175.800 0.073 0.000 1.104 329 F CA 1.118 59.152 58.000 0.057 0.000 1.232 329 F CB -0.125 38.900 39.000 0.042 0.000 0.987 329 F HN 0.119 nan 8.300 nan 0.000 0.475 330 L N 0.256 121.565 121.223 0.143 0.000 2.376 330 L HA -0.093 4.250 4.340 0.005 0.000 0.219 330 L C 2.667 179.512 176.870 -0.043 0.000 1.133 330 L CA 1.719 56.569 54.840 0.016 0.000 0.816 330 L CB -1.760 40.417 42.059 0.197 0.000 0.933 330 L HN 0.447 nan 8.230 nan 0.000 0.449 331 S N -2.800 112.896 115.700 -0.006 0.000 2.421 331 S HA -0.051 4.422 4.470 0.005 0.000 0.224 331 S C 2.145 176.709 174.600 -0.060 0.000 1.035 331 S CA 0.724 58.910 58.200 -0.024 0.000 0.953 331 S CB -0.210 62.995 63.200 0.008 0.000 0.810 331 S HN 0.241 nan 8.310 nan 0.000 0.497 332 S N 2.157 117.813 115.700 -0.073 0.000 2.368 332 S HA 0.190 4.662 4.470 0.005 0.000 0.226 332 S C 1.239 175.767 174.600 -0.120 0.000 1.044 332 S CA 1.131 59.281 58.200 -0.084 0.000 1.062 332 S CB -1.268 61.888 63.200 -0.074 0.000 0.931 332 S HN 1.540 nan 8.310 nan 0.000 0.440 333 A N 0.000 122.694 122.820 -0.209 0.000 2.254 333 A HA 0.000 4.323 4.320 0.005 0.000 0.244 333 A CA 0.000 51.929 52.037 -0.181 0.000 0.836 333 A CB 0.000 18.935 19.000 -0.108 0.000 0.831 333 A HN 0.000 nan 8.150 nan 0.000 0.486