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 3egh_1_A DATA FIRST_RESID 7 DATA SEQUENCE LNLDSIIGRL LEVQGSRPGK NVQLTENEIR GLCLKSREIF LSQPILLELE DATA SEQUENCE APLKICGDIH GQYYDLLRLF EYGGFPPESN YLFLGDYVDR GKQSLETICL DATA SEQUENCE LLAYKIKYPE NFFLLRGNHE CASINRIYGF YDECKRRYNI KLWKTFTDCF DATA SEQUENCE NCLPIAAIVD EKIFCCHGGL SPDLQSMEQI RRIMRPTDVP DQGLLCDLLW DATA SEQUENCE SDPDKDVQGW GENDRGVSFT FGAEVVAKFL HKHDLDLICR AHQVVEDGYE DATA SEQUENCE FFAKRQLVTL FSAPNYCGEF DNAGAMMSVD ETLMCSFQIL KPAD 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.817 176.870 -0.089 0.000 1.165 7 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 7 L CB 0.000 42.002 42.059 -0.096 0.000 0.961 8 N N 0.059 118.711 118.700 -0.080 0.000 2.754 8 N HA -0.224 4.521 4.740 0.008 0.000 0.248 8 N C 0.744 176.198 175.510 -0.093 0.000 1.093 8 N CA 1.047 54.051 53.050 -0.077 0.000 0.699 8 N CB -1.145 37.302 38.487 -0.066 0.000 1.016 8 N HN 0.471 nan 8.380 nan 0.000 0.552 9 L N 0.305 121.462 121.223 -0.110 0.000 2.027 9 L HA -0.016 4.329 4.340 0.008 0.000 0.206 9 L C 1.699 178.484 176.870 -0.142 0.000 1.074 9 L CA 1.946 56.702 54.840 -0.140 0.000 0.745 9 L CB -0.284 41.676 42.059 -0.165 0.000 0.898 9 L HN 0.178 nan 8.230 nan 0.000 0.433 10 D N -1.360 118.968 120.400 -0.121 0.000 2.178 10 D HA -0.165 4.480 4.640 0.008 0.000 0.202 10 D C 2.334 178.579 176.300 -0.091 0.000 0.974 10 D CA 1.308 55.244 54.000 -0.107 0.000 0.841 10 D CB 0.005 40.755 40.800 -0.084 0.000 0.953 10 D HN 0.400 nan 8.370 nan 0.000 0.478 11 S N -0.021 115.631 115.700 -0.080 0.000 2.368 11 S HA -0.090 4.385 4.470 0.008 0.000 0.224 11 S C 2.119 176.676 174.600 -0.071 0.000 1.029 11 S CA 0.494 58.655 58.200 -0.065 0.000 0.988 11 S CB -0.172 62.994 63.200 -0.056 0.000 0.838 11 S HN 0.149 nan 8.310 nan 0.000 0.462 12 I N 1.217 121.734 120.570 -0.088 0.000 2.142 12 I HA -0.175 4.000 4.170 0.008 0.000 0.240 12 I C 2.236 178.286 176.117 -0.112 0.000 1.078 12 I CA 1.421 62.664 61.300 -0.095 0.000 1.343 12 I CB -0.368 37.563 38.000 -0.115 0.000 1.046 12 I HN 0.332 nan 8.210 nan 0.000 0.405 13 I N 0.565 121.043 120.570 -0.154 0.000 2.163 13 I HA -0.266 3.909 4.170 0.008 0.000 0.243 13 I C 2.675 178.725 176.117 -0.111 0.000 1.085 13 I CA 1.725 62.913 61.300 -0.187 0.000 1.347 13 I CB -1.035 36.818 38.000 -0.244 0.000 1.044 13 I HN 0.312 nan 8.210 nan 0.000 0.408 14 G N 0.541 109.289 108.800 -0.087 0.000 2.446 14 G HA2 -0.258 3.706 3.960 0.008 0.000 0.217 14 G HA3 -0.258 3.706 3.960 0.008 0.000 0.217 14 G C 1.835 176.712 174.900 -0.037 0.000 1.168 14 G CA 0.621 45.684 45.100 -0.061 0.000 0.771 14 G HN 0.303 nan 8.290 nan 0.000 0.551 15 R N -0.511 119.969 120.500 -0.032 0.000 2.115 15 R HA 0.166 4.510 4.340 0.008 0.000 0.230 15 R C 2.615 178.923 176.300 0.014 0.000 1.111 15 R CA 0.503 56.598 56.100 -0.008 0.000 0.976 15 R CB -0.288 30.005 30.300 -0.012 0.000 0.870 15 R HN 0.338 nan 8.270 nan 0.000 0.445 16 L N 0.327 121.552 121.223 0.003 0.000 2.156 16 L HA -0.120 4.225 4.340 0.008 0.000 0.208 16 L C 1.909 178.866 176.870 0.145 0.000 1.095 16 L CA 0.986 55.862 54.840 0.060 0.000 0.770 16 L CB -0.096 41.978 42.059 0.024 0.000 0.914 16 L HN 0.198 nan 8.230 nan 0.000 0.439 17 L N -0.907 120.352 121.223 0.061 0.000 2.554 17 L HA -0.054 4.291 4.340 0.008 0.000 0.226 17 L C 2.127 179.010 176.870 0.021 0.000 1.137 17 L CA 0.249 55.110 54.840 0.035 0.000 0.863 17 L CB -0.251 41.772 42.059 -0.060 0.000 0.985 17 L HN 0.270 nan 8.230 nan 0.000 0.451 18 E N 0.548 120.770 120.200 0.037 0.000 2.268 18 E HA -0.156 4.199 4.350 0.008 0.000 0.195 18 E C 1.829 178.471 176.600 0.070 0.000 0.995 18 E CA 1.061 57.483 56.400 0.036 0.000 0.836 18 E CB 0.283 30.006 29.700 0.037 0.000 0.763 18 E HN 0.445 nan 8.360 nan 0.000 0.491 19 V N -1.976 118.003 119.914 0.108 0.000 3.633 19 V HA 0.056 4.181 4.120 0.008 0.000 0.283 19 V C 1.635 177.836 176.094 0.179 0.000 1.305 19 V CA 0.281 62.686 62.300 0.175 0.000 1.153 19 V CB 0.069 32.058 31.823 0.276 0.000 0.950 19 V HN 0.129 nan 8.190 nan 0.000 0.432 20 Q N 1.843 121.696 119.800 0.089 0.000 2.112 20 Q HA -0.131 4.214 4.340 0.008 0.000 0.206 20 Q C 2.025 178.102 176.000 0.128 0.000 0.987 20 Q CA 2.034 57.885 55.803 0.081 0.000 0.858 20 Q CB -0.327 28.435 28.738 0.040 0.000 0.905 20 Q HN 0.798 nan 8.270 nan 0.000 0.420 21 G N -0.554 108.310 108.800 0.108 0.000 3.141 21 G HA2 0.083 4.048 3.960 0.008 0.000 0.218 21 G HA3 0.083 4.048 3.960 0.008 0.000 0.218 21 G C -0.021 174.947 174.900 0.112 0.000 1.170 21 G CA -0.176 44.983 45.100 0.098 0.000 0.769 21 G HN 0.048 nan 8.290 nan 0.000 0.546 22 S N -0.286 115.514 115.700 0.166 0.000 2.672 22 S HA 0.638 5.113 4.470 0.008 0.000 0.276 22 S C 0.759 175.407 174.600 0.080 0.000 1.207 22 S CA -0.581 57.700 58.200 0.135 0.000 1.002 22 S CB 0.958 64.266 63.200 0.180 0.000 0.998 22 S HN 0.682 nan 8.310 nan 0.000 0.542 23 R N 1.692 122.197 120.500 0.008 0.000 2.502 23 R HA 0.275 4.620 4.340 0.008 0.000 0.292 23 R C -2.784 173.357 176.300 -0.265 0.000 0.998 23 R CA -0.893 55.162 56.100 -0.074 0.000 1.056 23 R CB -1.894 28.377 30.300 -0.048 0.000 0.939 23 R HN 0.484 nan 8.270 nan 0.000 0.411 24 P HA 0.238 nan 4.420 nan 0.000 0.267 24 P C 1.079 177.997 177.300 -0.636 0.000 1.200 24 P CA 1.368 63.824 63.100 -1.073 0.000 0.772 24 P CB 1.127 32.466 31.700 -0.601 0.000 0.855 25 G N 1.162 109.565 108.800 -0.661 0.000 2.259 25 G HA2 -0.221 3.744 3.960 0.008 0.000 0.217 25 G HA3 -0.221 3.744 3.960 0.008 0.000 0.217 25 G C 0.252 175.180 174.900 0.045 0.000 1.001 25 G CA -0.052 44.977 45.100 -0.118 0.000 0.627 25 G HN 0.710 nan 8.290 nan 0.000 0.501 26 K N 1.664 122.090 120.400 0.044 0.000 2.447 26 K HA 0.240 4.564 4.320 0.008 0.000 0.281 26 K C 0.129 176.889 176.600 0.268 0.000 1.031 26 K CA -0.204 56.179 56.287 0.161 0.000 1.019 26 K CB 0.093 32.694 32.500 0.168 0.000 0.918 26 K HN 0.257 nan 8.250 nan 0.000 0.476 27 N N 2.165 120.964 118.700 0.166 0.000 2.503 27 N HA 0.132 4.877 4.740 0.008 0.000 0.267 27 N C -1.057 174.520 175.510 0.112 0.000 1.214 27 N CA -0.362 52.769 53.050 0.135 0.000 0.959 27 N CB 1.351 39.886 38.487 0.080 0.000 1.142 27 N HN 0.218 nan 8.380 nan 0.000 0.455 28 V N 1.712 121.665 119.914 0.064 0.000 2.357 28 V HA 0.202 4.327 4.120 0.008 0.000 0.284 28 V C -0.075 176.050 176.094 0.050 0.000 1.018 28 V CA -0.651 61.674 62.300 0.042 0.000 0.841 28 V CB 1.187 33.010 31.823 -0.001 0.000 0.991 28 V HN 0.529 nan 8.190 nan 0.000 0.437 29 Q N 4.945 124.783 119.800 0.062 0.000 2.509 29 Q HA 0.527 4.872 4.340 0.008 0.000 0.236 29 Q C -0.785 175.288 176.000 0.122 0.000 1.073 29 Q CA -0.057 55.806 55.803 0.100 0.000 0.867 29 Q CB 0.768 29.518 28.738 0.020 0.000 1.181 29 Q HN 0.731 nan 8.270 nan 0.000 0.526 30 L N 1.428 122.750 121.223 0.165 0.000 2.472 30 L HA 0.398 4.743 4.340 0.008 0.000 0.260 30 L C 0.954 177.937 176.870 0.189 0.000 1.209 30 L CA -0.550 54.355 54.840 0.109 0.000 0.817 30 L CB 0.450 42.530 42.059 0.035 0.000 1.106 30 L HN 0.616 nan 8.230 nan 0.000 0.479 31 T N -3.239 111.377 114.554 0.103 0.000 2.828 31 T HA 0.055 4.410 4.350 0.008 0.000 0.290 31 T C 0.863 175.619 174.700 0.094 0.000 1.019 31 T CA -0.503 61.673 62.100 0.127 0.000 1.031 31 T CB 1.309 70.206 68.868 0.048 0.000 1.001 31 T HN 0.777 nan 8.240 nan 0.000 0.531 32 E N 1.038 121.320 120.200 0.137 0.000 2.058 32 E HA -0.247 4.107 4.350 0.008 0.000 0.194 32 E C 1.658 178.212 176.600 -0.076 0.000 0.997 32 E CA 1.410 57.819 56.400 0.014 0.000 0.801 32 E CB -0.157 29.606 29.700 0.105 0.000 0.746 32 E HN 0.655 nan 8.360 nan 0.000 0.450 33 N N 0.842 119.517 118.700 -0.041 0.000 2.166 33 N HA -0.162 4.583 4.740 0.008 0.000 0.186 33 N C 1.580 177.034 175.510 -0.093 0.000 1.019 33 N CA 1.215 54.225 53.050 -0.066 0.000 0.856 33 N CB -0.227 38.233 38.487 -0.044 0.000 0.993 33 N HN 0.350 nan 8.380 nan 0.000 0.426 34 E N 0.436 120.586 120.200 -0.082 0.000 2.051 34 E HA -0.078 4.277 4.350 0.008 0.000 0.192 34 E C 1.982 178.497 176.600 -0.141 0.000 0.991 34 E CA 0.784 57.125 56.400 -0.097 0.000 0.799 34 E CB -0.065 29.593 29.700 -0.069 0.000 0.748 34 E HN 0.351 nan 8.360 nan 0.000 0.449 35 I N 0.453 120.913 120.570 -0.183 0.000 2.252 35 I HA -0.223 3.952 4.170 0.008 0.000 0.245 35 I C 2.686 178.608 176.117 -0.324 0.000 1.102 35 I CA 0.777 61.926 61.300 -0.252 0.000 1.385 35 I CB -0.241 37.553 38.000 -0.344 0.000 1.064 35 I HN 0.029 nan 8.210 nan 0.000 0.414 36 R N 1.089 121.416 120.500 -0.288 0.000 2.096 36 R HA -0.147 4.197 4.340 0.008 0.000 0.235 36 R C 2.323 178.489 176.300 -0.223 0.000 1.127 36 R CA 1.628 57.562 56.100 -0.276 0.000 0.968 36 R CB -0.497 29.683 30.300 -0.199 0.000 0.861 36 R HN 0.450 nan 8.270 nan 0.000 0.440 37 G N 0.921 109.615 108.800 -0.177 0.000 2.418 37 G HA2 -0.226 3.738 3.960 0.008 0.000 0.217 37 G HA3 -0.226 3.738 3.960 0.008 0.000 0.217 37 G C 1.499 176.300 174.900 -0.165 0.000 1.158 37 G CA 0.466 45.475 45.100 -0.151 0.000 0.771 37 G HN 0.208 nan 8.290 nan 0.000 0.545 38 L N 0.046 121.163 121.223 -0.177 0.000 2.017 38 L HA -0.135 4.210 4.340 0.008 0.000 0.208 38 L C 3.062 179.823 176.870 -0.181 0.000 1.073 38 L CA 0.928 55.666 54.840 -0.169 0.000 0.745 38 L CB -0.715 41.258 42.059 -0.143 0.000 0.894 38 L HN 0.241 nan 8.230 nan 0.000 0.432 39 C N -0.116 119.034 119.300 -0.250 0.000 2.429 39 C HA -0.135 4.330 4.460 0.008 0.000 0.277 39 C C 2.761 177.643 174.990 -0.180 0.000 1.262 39 C CA 0.602 59.463 59.018 -0.262 0.000 1.733 39 C CB -0.782 26.677 27.740 -0.469 0.000 2.010 39 C HN 0.428 nan 8.230 nan 0.000 0.483 40 L N 0.334 121.451 121.223 -0.176 0.000 2.131 40 L HA -0.054 4.291 4.340 0.008 0.000 0.206 40 L C 2.559 179.352 176.870 -0.128 0.000 1.087 40 L CA 1.108 55.868 54.840 -0.133 0.000 0.767 40 L CB -0.578 41.408 42.059 -0.122 0.000 0.917 40 L HN 0.168 nan 8.230 nan 0.000 0.441 41 K N 0.678 120.989 120.400 -0.149 0.000 2.057 41 K HA -0.129 4.195 4.320 0.008 0.000 0.206 41 K C 2.347 178.812 176.600 -0.225 0.000 1.050 41 K CA 1.796 57.987 56.287 -0.161 0.000 0.935 41 K CB -0.297 32.109 32.500 -0.157 0.000 0.715 41 K HN 0.298 nan 8.250 nan 0.000 0.439 42 S N 0.158 115.688 115.700 -0.283 0.000 2.383 42 S HA -0.155 4.320 4.470 0.008 0.000 0.227 42 S C 2.171 176.383 174.600 -0.647 0.000 1.026 42 S CA 0.908 58.782 58.200 -0.543 0.000 0.981 42 S CB -0.410 62.502 63.200 -0.481 0.000 0.818 42 S HN 0.371 nan 8.310 nan 0.000 0.472 43 R N 1.345 121.723 120.500 -0.204 0.000 2.091 43 R HA -0.141 4.203 4.340 0.008 0.000 0.238 43 R C 2.221 178.520 176.300 -0.002 0.000 1.136 43 R CA 1.908 58.034 56.100 0.043 0.000 0.959 43 R CB -0.340 29.987 30.300 0.045 0.000 0.856 43 R HN 0.643 nan 8.270 nan 0.000 0.437 44 E N 0.091 120.244 120.200 -0.078 0.000 2.072 44 E HA -0.177 4.177 4.350 0.008 0.000 0.191 44 E C 2.076 178.644 176.600 -0.053 0.000 0.985 44 E CA 1.482 57.853 56.400 -0.048 0.000 0.801 44 E CB -0.088 29.573 29.700 -0.066 0.000 0.750 44 E HN 0.414 nan 8.360 nan 0.000 0.452 45 I N 0.438 120.913 120.570 -0.158 0.000 2.142 45 I HA -0.254 3.921 4.170 0.008 0.000 0.240 45 I C 1.980 178.092 176.117 -0.008 0.000 1.078 45 I CA 0.934 62.148 61.300 -0.144 0.000 1.343 45 I CB -0.291 37.547 38.000 -0.272 0.000 1.046 45 I HN 0.039 nan 8.210 nan 0.000 0.405 46 F N 0.982 120.973 119.950 0.067 0.000 2.120 46 F HA -0.228 4.303 4.527 0.007 0.000 0.300 46 F C 2.343 178.190 175.800 0.080 0.000 1.095 46 F CA 1.357 59.411 58.000 0.091 0.000 1.249 46 F CB -1.202 37.856 39.000 0.096 0.000 0.995 46 F HN -0.002 nan 8.300 nan 0.000 0.480 47 L N -0.395 120.969 121.223 0.235 0.000 2.217 47 L HA -0.150 4.195 4.340 0.008 0.000 0.211 47 L C 2.425 179.363 176.870 0.113 0.000 1.107 47 L CA 1.417 56.347 54.840 0.150 0.000 0.783 47 L CB -0.736 41.385 42.059 0.104 0.000 0.919 47 L HN 0.250 nan 8.230 nan 0.000 0.442 48 S N -1.801 113.959 115.700 0.099 0.000 2.527 48 S HA 0.013 4.488 4.470 0.008 0.000 0.222 48 S C 0.833 175.493 174.600 0.101 0.000 0.985 48 S CA -0.117 58.130 58.200 0.078 0.000 0.921 48 S CB 0.014 63.245 63.200 0.051 0.000 0.772 48 S HN 0.403 nan 8.310 nan 0.000 0.529 49 Q N 1.541 121.426 119.800 0.143 0.000 2.248 49 Q HA 0.521 4.866 4.340 0.008 0.000 0.263 49 Q C -2.812 173.275 176.000 0.144 0.000 1.007 49 Q CA -2.687 53.215 55.803 0.165 0.000 0.877 49 Q CB 0.904 29.793 28.738 0.252 0.000 1.315 49 Q HN 0.195 nan 8.270 nan 0.000 0.454 50 P HA 0.044 nan 4.420 nan 0.000 0.272 50 P C 0.127 177.479 177.300 0.086 0.000 1.223 50 P CA 0.072 63.222 63.100 0.085 0.000 0.784 50 P CB 0.701 32.437 31.700 0.059 0.000 0.923 51 I N 1.044 121.656 120.570 0.070 0.000 2.546 51 I HA -0.087 4.088 4.170 0.008 0.000 0.255 51 I C 0.487 176.626 176.117 0.037 0.000 1.163 51 I CA 0.794 62.129 61.300 0.058 0.000 1.457 51 I CB 0.147 38.179 38.000 0.053 0.000 1.092 51 I HN 0.134 nan 8.210 nan 0.000 0.434 52 L N 2.692 123.937 121.223 0.035 0.000 2.287 52 L HA 0.393 4.738 4.340 0.008 0.000 0.280 52 L C -0.527 176.339 176.870 -0.005 0.000 1.055 52 L CA -0.326 54.526 54.840 0.019 0.000 0.863 52 L CB 0.461 42.550 42.059 0.050 0.000 1.245 52 L HN -0.040 nan 8.230 nan 0.000 0.432 53 L N 4.298 125.494 121.223 -0.046 0.000 2.426 53 L HA 0.262 4.606 4.340 0.008 0.000 0.271 53 L C 0.383 177.178 176.870 -0.124 0.000 1.169 53 L CA 0.107 54.886 54.840 -0.102 0.000 0.836 53 L CB 0.444 42.385 42.059 -0.195 0.000 1.112 53 L HN 0.552 nan 8.230 nan 0.000 0.465 54 E N 4.607 124.732 120.200 -0.124 0.000 2.141 54 E HA 0.481 4.836 4.350 0.008 0.000 0.259 54 E C -1.097 175.410 176.600 -0.155 0.000 0.883 54 E CA -0.320 56.019 56.400 -0.101 0.000 0.744 54 E CB 1.466 31.140 29.700 -0.043 0.000 1.150 54 E HN 0.414 nan 8.360 nan 0.000 0.420 55 L N 1.963 123.079 121.223 -0.178 0.000 2.319 55 L HA 0.530 4.874 4.340 0.008 0.000 0.267 55 L C -0.008 176.797 176.870 -0.109 0.000 1.011 55 L CA -0.905 53.810 54.840 -0.208 0.000 0.818 55 L CB 1.821 43.692 42.059 -0.314 0.000 1.316 55 L HN 0.381 nan 8.230 nan 0.000 0.432 56 E N 0.561 120.715 120.200 -0.076 0.000 2.238 56 E HA 0.599 4.953 4.350 0.008 0.000 0.267 56 E C -0.797 175.779 176.600 -0.040 0.000 0.887 56 E CA -0.857 55.516 56.400 -0.044 0.000 0.769 56 E CB 2.287 31.974 29.700 -0.021 0.000 1.187 56 E HN 0.663 nan 8.360 nan 0.000 0.416 57 A N 3.449 126.243 122.820 -0.043 0.000 2.448 57 A HA 0.304 4.629 4.320 0.008 0.000 0.239 57 A C -1.999 175.561 177.584 -0.039 0.000 1.080 57 A CA -0.830 51.176 52.037 -0.050 0.000 0.779 57 A CB -0.386 18.583 19.000 -0.052 0.000 1.026 57 A HN 0.393 nan 8.150 nan 0.000 0.499 58 P HA 0.555 nan 4.420 nan 0.000 0.277 58 P C -1.157 176.089 177.300 -0.090 0.000 1.240 58 P CA -0.193 62.862 63.100 -0.074 0.000 0.798 58 P CB 1.277 32.932 31.700 -0.075 0.000 0.979 59 L N 0.570 121.716 121.223 -0.129 0.000 2.556 59 L HA 0.539 4.884 4.340 0.008 0.000 0.257 59 L C -1.171 175.560 176.870 -0.231 0.000 0.955 59 L CA -0.668 54.078 54.840 -0.158 0.000 0.850 59 L CB 2.256 44.248 42.059 -0.111 0.000 1.398 59 L HN 0.300 nan 8.230 nan 0.000 0.412 60 K N 3.984 124.179 120.400 -0.342 0.000 2.244 60 K HA 0.760 5.085 4.320 0.008 0.000 0.260 60 K C -1.485 174.941 176.600 -0.290 0.000 0.951 60 K CA -0.463 55.603 56.287 -0.369 0.000 0.826 60 K CB 1.127 33.251 32.500 -0.627 0.000 1.108 60 K HN 0.638 nan 8.250 nan 0.000 0.433 61 I N 4.448 124.877 120.570 -0.234 0.000 2.389 61 I HA 0.345 4.520 4.170 0.008 0.000 0.288 61 I C -0.711 175.257 176.117 -0.248 0.000 0.999 61 I CA -1.013 60.154 61.300 -0.221 0.000 1.129 61 I CB 1.594 39.504 38.000 -0.150 0.000 1.288 61 I HN 0.595 nan 8.210 nan 0.000 0.444 62 C N 4.171 123.230 119.300 -0.402 0.000 2.493 62 C HA 0.794 5.259 4.460 0.008 0.000 0.326 62 C C 1.113 175.969 174.990 -0.222 0.000 1.200 62 C CA -0.424 58.366 59.018 -0.381 0.000 1.739 62 C CB 1.129 28.435 27.740 -0.723 0.000 2.300 62 C HN 0.976 nan 8.230 nan 0.000 0.500 63 G N 0.692 109.393 108.800 -0.164 0.000 2.630 63 G HA2 0.425 4.390 3.960 0.008 0.000 0.223 63 G HA3 0.425 4.390 3.960 0.008 0.000 0.223 63 G C -0.819 173.920 174.900 -0.267 0.000 1.434 63 G CA -0.237 44.761 45.100 -0.171 0.000 1.057 63 G HN 0.741 nan 8.290 nan 0.000 0.570 64 D N -0.074 120.020 120.400 -0.511 0.000 2.472 64 D HA 0.124 4.769 4.640 0.008 0.000 0.237 64 D C 1.148 177.065 176.300 -0.640 0.000 1.141 64 D CA -0.066 53.520 54.000 -0.691 0.000 0.875 64 D CB 1.271 41.489 40.800 -0.970 0.000 1.192 64 D HN 0.035 nan 8.370 nan 0.000 0.450 65 I N 0.818 121.108 120.570 -0.468 0.000 3.565 65 I HA -0.042 4.133 4.170 0.008 0.000 0.287 65 I C 0.498 176.550 176.117 -0.109 0.000 1.193 65 I CA 0.300 61.468 61.300 -0.219 0.000 1.402 65 I CB -0.705 37.272 38.000 -0.038 0.000 1.284 65 I HN 0.466 nan 8.210 nan 0.000 0.454 66 H N 1.748 120.748 119.070 -0.116 0.000 2.677 66 H HA -0.156 4.405 4.556 0.008 0.000 0.321 66 H C 1.522 176.889 175.328 0.064 0.000 1.171 66 H CA 0.824 56.850 56.048 -0.036 0.000 1.139 66 H CB -1.711 28.100 29.762 0.081 0.000 1.515 66 H HN 0.632 nan 8.280 nan 0.000 0.423 67 G N 0.696 109.575 108.800 0.133 0.000 2.187 67 G HA2 -0.365 3.600 3.960 0.008 0.000 0.261 67 G HA3 -0.365 3.600 3.960 0.008 0.000 0.261 67 G C 0.436 175.468 174.900 0.221 0.000 1.000 67 G CA 0.634 45.839 45.100 0.174 0.000 0.718 67 G HN 0.622 nan 8.290 nan 0.000 0.519 68 Q N -0.375 119.549 119.800 0.207 0.000 2.844 68 Q HA 0.334 4.679 4.340 0.008 0.000 0.235 68 Q C 1.097 177.238 176.000 0.235 0.000 1.336 68 Q CA -0.771 55.167 55.803 0.225 0.000 1.026 68 Q CB 0.122 28.977 28.738 0.195 0.000 1.513 68 Q HN 0.521 nan 8.270 nan 0.000 0.577 69 Y N 1.084 121.475 120.300 0.152 0.000 2.114 69 Y HA -0.332 4.223 4.550 0.009 0.000 0.282 69 Y C 0.948 176.852 175.900 0.007 0.000 1.165 69 Y CA 1.799 59.938 58.100 0.066 0.000 1.148 69 Y CB 0.045 38.533 38.460 0.048 0.000 0.972 69 Y HN 0.485 nan 8.280 nan 0.000 0.504 70 Y N 0.068 120.373 120.300 0.008 0.000 2.373 70 Y HA -0.149 4.406 4.550 0.008 0.000 0.293 70 Y C 2.287 178.154 175.900 -0.056 0.000 1.129 70 Y CA 1.361 59.415 58.100 -0.077 0.000 1.226 70 Y CB -0.337 38.140 38.460 0.029 0.000 1.000 70 Y HN 0.162 nan 8.280 nan 0.000 0.549 71 D N -0.294 120.176 120.400 0.115 0.000 2.144 71 D HA -0.139 4.506 4.640 0.008 0.000 0.200 71 D C 2.170 178.448 176.300 -0.037 0.000 0.978 71 D CA 0.793 54.834 54.000 0.067 0.000 0.833 71 D CB -0.306 40.550 40.800 0.092 0.000 0.961 71 D HN 0.266 nan 8.370 nan 0.000 0.470 72 L N 1.018 122.176 121.223 -0.108 0.000 2.046 72 L HA -0.116 4.228 4.340 0.008 0.000 0.208 72 L C 2.211 178.891 176.870 -0.317 0.000 1.077 72 L CA 1.333 56.031 54.840 -0.237 0.000 0.747 72 L CB -0.594 41.357 42.059 -0.179 0.000 0.896 72 L HN -0.014 nan 8.230 nan 0.000 0.432 73 L N -0.995 120.057 121.223 -0.286 0.000 2.083 73 L HA -0.195 4.150 4.340 0.008 0.000 0.209 73 L C 2.753 179.580 176.870 -0.070 0.000 1.083 73 L CA 0.817 55.570 54.840 -0.144 0.000 0.752 73 L CB -0.649 41.250 42.059 -0.266 0.000 0.899 73 L HN 0.250 nan 8.230 nan 0.000 0.433 74 R N 0.196 120.664 120.500 -0.054 0.000 2.075 74 R HA -0.055 4.290 4.340 0.008 0.000 0.232 74 R C 2.224 178.542 176.300 0.029 0.000 1.126 74 R CA 1.096 57.197 56.100 0.000 0.000 0.963 74 R CB -1.008 29.385 30.300 0.156 0.000 0.858 74 R HN 0.345 nan 8.270 nan 0.000 0.435 75 L N -0.265 120.934 121.223 -0.040 0.000 2.012 75 L HA -0.193 4.152 4.340 0.008 0.000 0.210 75 L C 2.257 179.057 176.870 -0.116 0.000 1.073 75 L CA 1.345 56.140 54.840 -0.074 0.000 0.748 75 L CB -0.460 41.463 42.059 -0.227 0.000 0.891 75 L HN 0.023 nan 8.230 nan 0.000 0.431 76 F N 0.065 119.833 119.950 -0.305 0.000 2.146 76 F HA -0.195 4.337 4.527 0.009 0.000 0.298 76 F C 2.628 178.023 175.800 -0.675 0.000 1.096 76 F CA 1.366 58.936 58.000 -0.717 0.000 1.275 76 F CB -0.802 37.309 39.000 -1.483 0.000 1.008 76 F HN 0.197 nan 8.300 nan 0.000 0.480 77 E N -0.537 119.505 120.200 -0.263 0.000 2.070 77 E HA -0.274 4.081 4.350 0.008 0.000 0.197 77 E C 2.049 178.592 176.600 -0.094 0.000 1.004 77 E CA 1.880 58.246 56.400 -0.057 0.000 0.805 77 E CB -0.326 29.243 29.700 -0.218 0.000 0.744 77 E HN 0.434 nan 8.360 nan 0.000 0.451 78 Y N -0.694 119.646 120.300 0.066 0.000 2.365 78 Y HA 0.175 4.730 4.550 0.008 0.000 0.293 78 Y C 2.382 178.322 175.900 0.066 0.000 1.119 78 Y CA 1.006 59.145 58.100 0.064 0.000 1.203 78 Y CB -0.307 38.180 38.460 0.045 0.000 1.026 78 Y HN 0.156 nan 8.280 nan 0.000 0.549 79 G N -0.888 108.052 108.800 0.234 0.000 2.683 79 G HA2 0.359 4.323 3.960 0.008 0.000 0.213 79 G HA3 0.359 4.323 3.960 0.008 0.000 0.213 79 G C 0.411 175.434 174.900 0.206 0.000 1.142 79 G CA 0.445 45.672 45.100 0.211 0.000 0.793 79 G HN 0.560 nan 8.290 nan 0.000 0.534 80 G N -0.744 108.177 108.800 0.201 0.000 3.355 80 G HA2 -0.059 3.905 3.960 0.008 0.000 0.686 80 G HA3 -0.059 3.905 3.960 0.008 0.000 0.686 80 G C -0.421 174.597 174.900 0.197 0.000 1.097 80 G CA -0.957 44.254 45.100 0.185 0.000 0.881 80 G HN 0.217 nan 8.290 nan 0.000 0.550 81 F N 3.116 123.101 119.950 0.057 0.000 2.563 81 F HA 0.378 4.908 4.527 0.003 0.000 0.363 81 F C -1.033 174.580 175.800 -0.312 0.000 1.123 81 F CA -0.954 56.917 58.000 -0.216 0.000 1.307 81 F CB 0.695 39.578 39.000 -0.195 0.000 1.115 81 F HN 0.292 nan 8.300 nan 0.000 0.592 82 P HA -0.007 nan 4.420 nan 0.000 0.266 82 P C -2.186 174.807 177.300 -0.512 0.000 1.195 82 P CA -0.759 62.021 63.100 -0.533 0.000 0.768 82 P CB 0.129 31.266 31.700 -0.938 0.000 0.838 83 P HA 0.159 nan 4.420 nan 0.000 0.266 83 P C 0.600 177.755 177.300 -0.241 0.000 1.561 83 P CA 0.164 62.894 63.100 -0.617 0.000 1.089 83 P CB 0.336 31.502 31.700 -0.889 0.000 1.534 84 E N 0.124 120.250 120.200 -0.124 0.000 2.085 84 E HA -0.038 4.317 4.350 0.008 0.000 0.194 84 E C 0.237 176.808 176.600 -0.049 0.000 0.994 84 E CA 0.943 57.314 56.400 -0.047 0.000 0.801 84 E CB 0.054 29.765 29.700 0.018 0.000 0.743 84 E HN 0.268 nan 8.360 nan 0.000 0.453 85 S N 0.578 116.257 115.700 -0.036 0.000 2.566 85 S HA 0.320 4.795 4.470 0.008 0.000 0.298 85 S C -0.411 174.105 174.600 -0.139 0.000 1.083 85 S CA -0.996 57.112 58.200 -0.154 0.000 0.978 85 S CB 1.458 64.455 63.200 -0.338 0.000 1.073 85 S HN 0.078 nan 8.310 nan 0.000 0.491 86 N N 1.108 119.705 118.700 -0.172 0.000 2.518 86 N HA 0.405 5.150 4.740 0.008 0.000 0.283 86 N C -1.400 173.987 175.510 -0.204 0.000 1.119 86 N CA 0.117 53.146 53.050 -0.035 0.000 0.983 86 N CB 0.408 38.905 38.487 0.016 0.000 1.139 86 N HN 0.527 nan 8.380 nan 0.000 0.465 87 Y N 0.334 120.666 120.300 0.054 0.000 2.462 87 Y HA 0.479 5.031 4.550 0.004 0.000 0.346 87 Y C -0.345 175.500 175.900 -0.091 0.000 0.976 87 Y CA -1.093 56.955 58.100 -0.086 0.000 1.044 87 Y CB 1.878 40.301 38.460 -0.061 0.000 1.230 87 Y HN 0.292 nan 8.280 nan 0.000 0.455 88 L N 3.705 124.931 121.223 0.004 0.000 2.349 88 L HA 0.647 4.992 4.340 0.008 0.000 0.278 88 L C -1.948 174.876 176.870 -0.077 0.000 0.996 88 L CA -0.634 54.236 54.840 0.050 0.000 0.825 88 L CB 0.363 42.423 42.059 0.001 0.000 1.243 88 L HN 0.385 nan 8.230 nan 0.000 0.412 89 F N 4.814 124.770 119.950 0.010 0.000 2.422 89 F HA 0.437 4.967 4.527 0.006 0.000 0.333 89 F C 0.859 176.699 175.800 0.067 0.000 1.095 89 F CA -0.502 57.539 58.000 0.067 0.000 1.038 89 F CB 1.517 40.636 39.000 0.200 0.000 1.156 89 F HN 0.362 nan 8.300 nan 0.000 0.483 90 L N 2.457 123.770 121.223 0.151 0.000 2.653 90 L HA 0.425 4.769 4.340 0.008 0.000 0.231 90 L C 0.797 177.651 176.870 -0.026 0.000 1.153 90 L CA 0.120 54.991 54.840 0.051 0.000 0.933 90 L CB -0.810 41.252 42.059 0.005 0.000 1.175 90 L HN 0.914 nan 8.230 nan 0.000 0.473 91 G N -0.573 108.046 108.800 -0.302 0.000 2.422 91 G HA2 -0.123 3.842 3.960 0.008 0.000 0.607 91 G HA3 -0.123 3.842 3.960 0.008 0.000 0.607 91 G C -0.818 173.322 174.900 -1.267 0.000 1.270 91 G CA -0.698 43.803 45.100 -0.998 0.000 0.992 91 G HN 0.120 nan 8.290 nan 0.000 0.499 92 D N -1.460 118.169 120.400 -1.285 0.000 2.746 92 D HA -0.150 4.495 4.640 0.008 0.000 0.241 92 D C 0.736 176.406 176.300 -1.049 0.000 1.140 92 D CA 1.625 54.985 54.000 -1.066 0.000 0.707 92 D CB -1.157 39.098 40.800 -0.907 0.000 1.034 92 D HN 0.643 nan 8.370 nan 0.000 0.423 93 Y N -1.341 118.652 120.300 -0.512 0.000 2.448 93 Y HA 0.126 4.681 4.550 0.008 0.000 0.289 93 Y C 1.750 177.447 175.900 -0.338 0.000 1.114 93 Y CA 0.519 58.385 58.100 -0.389 0.000 1.235 93 Y CB 0.109 38.365 38.460 -0.341 0.000 1.045 93 Y HN 0.254 nan 8.280 nan 0.000 0.554 94 V N -3.334 116.414 119.914 -0.278 0.000 3.166 94 V HA 0.642 4.767 4.120 0.008 0.000 0.317 94 V C -0.782 175.348 176.094 0.060 0.000 1.136 94 V CA -1.283 60.889 62.300 -0.213 0.000 1.035 94 V CB 1.834 33.237 31.823 -0.701 0.000 1.110 94 V HN 0.164 nan 8.190 nan 0.000 0.450 95 D N 0.229 120.758 120.400 0.215 0.000 10.746 95 D HA -0.092 4.553 4.640 0.008 0.000 0.347 95 D C 0.829 177.278 176.300 0.248 0.000 3.135 95 D CA 0.733 54.931 54.000 0.330 0.000 2.657 95 D CB -0.168 40.901 40.800 0.450 0.000 1.219 95 D HN 1.025 nan 8.370 nan 0.000 0.943 96 R N -1.879 118.740 120.500 0.197 0.000 2.299 96 R HA -0.205 4.140 4.340 0.008 0.000 0.153 96 R C 1.113 177.485 176.300 0.121 0.000 0.885 96 R CA 2.280 58.438 56.100 0.097 0.000 1.883 96 R CB -2.042 28.220 30.300 -0.063 0.000 0.864 96 R HN 0.700 nan 8.270 nan 0.000 0.666 97 G N 0.748 109.655 108.800 0.178 0.000 2.634 97 G HA2 0.301 4.266 3.960 0.008 0.000 0.255 97 G HA3 0.301 4.266 3.960 0.008 0.000 0.255 97 G C 0.719 175.724 174.900 0.174 0.000 1.205 97 G CA -0.101 45.107 45.100 0.179 0.000 0.884 97 G HN 0.199 nan 8.290 nan 0.000 0.549 98 K N -0.706 119.792 120.400 0.164 0.000 2.379 98 K HA 0.043 4.367 4.320 0.008 0.000 0.194 98 K C 0.800 177.502 176.600 0.170 0.000 1.031 98 K CA 0.536 56.913 56.287 0.151 0.000 1.037 98 K CB 0.437 33.011 32.500 0.123 0.000 0.824 98 K HN 0.457 nan 8.250 nan 0.000 0.516 99 Q N -0.042 119.877 119.800 0.198 0.000 2.470 99 Q HA 0.208 4.553 4.340 0.008 0.000 0.389 99 Q C 0.199 176.297 176.000 0.164 0.000 0.888 99 Q CA -0.217 55.695 55.803 0.183 0.000 1.106 99 Q CB 1.346 30.226 28.738 0.236 0.000 1.368 99 Q HN 0.013 nan 8.270 nan 0.000 0.403 100 S N 0.298 116.117 115.700 0.198 0.000 2.383 100 S HA -0.131 4.344 4.470 0.008 0.000 0.229 100 S C 1.694 176.384 174.600 0.150 0.000 1.030 100 S CA 1.127 59.431 58.200 0.175 0.000 1.002 100 S CB 0.080 63.451 63.200 0.285 0.000 0.829 100 S HN 0.471 nan 8.310 nan 0.000 0.467 101 L N 0.903 122.251 121.223 0.209 0.000 2.005 101 L HA -0.140 4.205 4.340 0.008 0.000 0.207 101 L C 2.535 179.414 176.870 0.016 0.000 1.072 101 L CA 1.295 56.238 54.840 0.172 0.000 0.744 101 L CB -0.581 41.609 42.059 0.218 0.000 0.895 101 L HN 0.204 nan 8.230 nan 0.000 0.433 102 E N -0.338 119.771 120.200 -0.152 0.000 2.058 102 E HA -0.195 4.160 4.350 0.008 0.000 0.194 102 E C 2.090 178.462 176.600 -0.381 0.000 0.997 102 E CA 1.976 58.057 56.400 -0.531 0.000 0.801 102 E CB -0.435 28.491 29.700 -1.290 0.000 0.746 102 E HN 0.375 nan 8.360 nan 0.000 0.450 103 T N 0.848 115.340 114.554 -0.103 0.000 2.622 103 T HA -0.184 4.171 4.350 0.008 0.000 0.266 103 T C 1.895 176.616 174.700 0.035 0.000 1.047 103 T CA 1.343 63.525 62.100 0.137 0.000 1.159 103 T CB -0.391 68.565 68.868 0.147 0.000 0.863 103 T HN 0.067 nan 8.240 nan 0.000 0.422 104 I N 0.647 121.218 120.570 0.002 0.000 2.286 104 I HA -0.105 4.070 4.170 0.008 0.000 0.248 104 I C 2.384 178.544 176.117 0.072 0.000 1.115 104 I CA 0.749 62.054 61.300 0.009 0.000 1.392 104 I CB -0.497 37.526 38.000 0.038 0.000 1.065 104 I HN 0.318 nan 8.210 nan 0.000 0.418 105 C N -0.379 118.964 119.300 0.073 0.000 2.446 105 C HA -0.099 4.366 4.460 0.008 0.000 0.277 105 C C 2.656 177.610 174.990 -0.060 0.000 1.275 105 C CA 0.769 59.807 59.018 0.033 0.000 1.727 105 C CB -1.225 26.516 27.740 0.002 0.000 2.010 105 C HN 0.604 nan 8.230 nan 0.000 0.486 106 L N 0.691 121.885 121.223 -0.049 0.000 2.046 106 L HA -0.102 4.243 4.340 0.008 0.000 0.208 106 L C 2.267 179.047 176.870 -0.151 0.000 1.077 106 L CA 1.862 56.641 54.840 -0.101 0.000 0.747 106 L CB -0.704 41.450 42.059 0.159 0.000 0.896 106 L HN 0.311 nan 8.230 nan 0.000 0.432 107 L N -1.493 119.716 121.223 -0.023 0.000 2.056 107 L HA -0.219 4.126 4.340 0.008 0.000 0.207 107 L C 2.494 179.371 176.870 0.013 0.000 1.078 107 L CA 1.150 56.002 54.840 0.019 0.000 0.749 107 L CB -0.606 41.341 42.059 -0.187 0.000 0.901 107 L HN 0.278 nan 8.230 nan 0.000 0.433 108 L N -0.266 120.953 121.223 -0.006 0.000 2.046 108 L HA -0.206 4.139 4.340 0.008 0.000 0.208 108 L C 2.942 179.737 176.870 -0.124 0.000 1.077 108 L CA 1.163 56.004 54.840 0.003 0.000 0.747 108 L CB -0.888 41.196 42.059 0.042 0.000 0.896 108 L HN 0.255 nan 8.230 nan 0.000 0.432 109 A N -0.506 122.191 122.820 -0.205 0.000 1.908 109 A HA -0.254 4.071 4.320 0.008 0.000 0.218 109 A C 2.058 179.430 177.584 -0.354 0.000 1.181 109 A CA 1.720 53.574 52.037 -0.305 0.000 0.627 109 A CB -0.817 17.951 19.000 -0.388 0.000 0.818 109 A HN 0.365 nan 8.150 nan 0.000 0.445 110 Y N -0.332 119.717 120.300 -0.418 0.000 2.314 110 Y HA -0.055 4.500 4.550 0.009 0.000 0.293 110 Y C 2.330 177.907 175.900 -0.539 0.000 1.129 110 Y CA 1.401 59.101 58.100 -0.667 0.000 1.201 110 Y CB -0.347 37.298 38.460 -1.359 0.000 0.999 110 Y HN 0.350 nan 8.280 nan 0.000 0.541 111 K N 0.879 121.191 120.400 -0.146 0.000 2.057 111 K HA -0.113 4.212 4.320 0.008 0.000 0.207 111 K C 1.748 178.291 176.600 -0.095 0.000 1.049 111 K CA 1.555 57.885 56.287 0.072 0.000 0.931 111 K CB -0.688 31.895 32.500 0.139 0.000 0.714 111 K HN 0.305 nan 8.250 nan 0.000 0.440 112 I N 0.413 120.878 120.570 -0.175 0.000 2.252 112 I HA -0.241 3.934 4.170 0.008 0.000 0.245 112 I C 2.482 178.462 176.117 -0.227 0.000 1.102 112 I CA 1.366 62.542 61.300 -0.206 0.000 1.385 112 I CB -0.229 37.643 38.000 -0.213 0.000 1.064 112 I HN 0.199 nan 8.210 nan 0.000 0.414 113 K N 0.383 120.591 120.400 -0.321 0.000 2.103 113 K HA -0.112 4.213 4.320 0.008 0.000 0.204 113 K C -0.037 176.209 176.600 -0.591 0.000 1.052 113 K CA 1.194 57.160 56.287 -0.536 0.000 0.945 113 K CB 0.231 32.259 32.500 -0.787 0.000 0.722 113 K HN 0.224 nan 8.250 nan 0.000 0.443 114 Y N -0.001 120.265 120.300 -0.058 0.000 2.470 114 Y HA 0.281 4.837 4.550 0.010 0.000 0.352 114 Y C -2.171 173.699 175.900 -0.050 0.000 0.967 114 Y CA -2.564 55.516 58.100 -0.033 0.000 1.121 114 Y CB 1.210 39.661 38.460 -0.016 0.000 1.149 114 Y HN 0.113 nan 8.280 nan 0.000 0.641 115 P HA -0.110 nan 4.420 nan 0.000 0.222 115 P C 0.710 177.936 177.300 -0.124 0.000 1.147 115 P CA 1.421 64.483 63.100 -0.063 0.000 0.790 115 P CB 0.629 32.301 31.700 -0.045 0.000 0.780 116 E N -0.746 119.461 120.200 0.012 0.000 2.474 116 E HA 0.081 4.436 4.350 0.008 0.000 0.195 116 E C 0.392 177.112 176.600 0.200 0.000 1.039 116 E CA 0.254 56.742 56.400 0.147 0.000 0.881 116 E CB -0.210 29.589 29.700 0.165 0.000 0.970 116 E HN 0.390 nan 8.360 nan 0.000 0.486 117 N N -0.537 118.193 118.700 0.050 0.000 2.143 117 N HA 0.147 4.892 4.740 0.008 0.000 0.229 117 N C -1.108 174.503 175.510 0.168 0.000 1.294 117 N CA -0.100 53.048 53.050 0.163 0.000 0.883 117 N CB 1.009 39.565 38.487 0.114 0.000 1.148 117 N HN -0.084 nan 8.380 nan 0.000 0.511 118 F N 0.724 120.452 119.950 -0.370 0.000 2.605 118 F HA 0.524 5.054 4.527 0.006 0.000 0.320 118 F C -1.894 173.594 175.800 -0.521 0.000 1.159 118 F CA -0.902 57.014 58.000 -0.140 0.000 0.999 118 F CB 0.965 39.995 39.000 0.051 0.000 1.258 118 F HN -0.251 nan 8.300 nan 0.000 0.464 119 F N 5.831 125.732 119.950 -0.082 0.000 2.588 119 F HA 0.722 5.254 4.527 0.008 0.000 0.310 119 F C -1.268 174.567 175.800 0.058 0.000 1.082 119 F CA -0.915 57.134 58.000 0.082 0.000 0.929 119 F CB 2.249 41.296 39.000 0.078 0.000 1.254 119 F HN 0.191 nan 8.300 nan 0.000 0.455 120 L N 3.969 125.389 121.223 0.329 0.000 2.406 120 L HA 0.552 4.897 4.340 0.008 0.000 0.272 120 L C -0.943 176.027 176.870 0.168 0.000 0.980 120 L CA -0.533 54.455 54.840 0.247 0.000 0.831 120 L CB 1.953 44.089 42.059 0.128 0.000 1.253 120 L HN 0.495 nan 8.230 nan 0.000 0.406 121 L N 2.138 123.471 121.223 0.182 0.000 2.400 121 L HA 0.555 4.900 4.340 0.008 0.000 0.264 121 L C 0.281 177.131 176.870 -0.033 0.000 1.061 121 L CA -0.782 54.078 54.840 0.032 0.000 0.799 121 L CB 1.447 43.503 42.059 -0.005 0.000 1.240 121 L HN 0.569 nan 8.230 nan 0.000 0.461 122 R N -0.165 120.259 120.500 -0.127 0.000 2.308 122 R HA 0.446 4.790 4.340 0.008 0.000 0.305 122 R C -0.167 175.922 176.300 -0.352 0.000 1.053 122 R CA -0.168 55.801 56.100 -0.219 0.000 0.957 122 R CB 1.218 31.425 30.300 -0.154 0.000 1.022 122 R HN 0.808 nan 8.270 nan 0.000 0.461 123 G N 1.417 109.849 108.800 -0.613 0.000 2.521 123 G HA2 0.020 3.985 3.960 0.008 0.000 0.323 123 G HA3 0.020 3.985 3.960 0.008 0.000 0.323 123 G C 0.550 175.050 174.900 -0.667 0.000 1.211 123 G CA -0.714 43.763 45.100 -1.038 0.000 0.979 123 G HN 0.832 nan 8.290 nan 0.000 0.490 124 N N -0.813 117.472 118.700 -0.692 0.000 2.364 124 N HA -0.158 4.587 4.740 0.008 0.000 0.183 124 N C 1.021 176.324 175.510 -0.345 0.000 1.022 124 N CA 1.156 53.868 53.050 -0.563 0.000 0.883 124 N CB -0.329 37.378 38.487 -1.300 0.000 0.965 124 N HN 0.674 nan 8.380 nan 0.000 0.438 125 H N -0.252 118.613 119.070 -0.341 0.000 2.539 125 H HA 0.148 4.709 4.556 0.008 0.000 0.267 125 H C 0.037 175.231 175.328 -0.224 0.000 0.982 125 H CA 0.186 56.141 56.048 -0.156 0.000 1.146 125 H CB 0.459 30.168 29.762 -0.089 0.000 1.382 125 H HN 0.285 nan 8.280 nan 0.000 0.577 126 E N 1.174 121.193 120.200 -0.302 0.000 2.392 126 E HA 0.118 4.472 4.350 0.008 0.000 0.307 126 E C -0.912 175.650 176.600 -0.064 0.000 1.505 126 E CA -0.141 55.977 56.400 -0.470 0.000 1.716 126 E CB -0.064 29.215 29.700 -0.703 0.000 1.450 126 E HN 0.222 nan 8.360 nan 0.000 0.484 127 C N -0.308 119.056 119.300 0.108 0.000 2.752 127 C HA 0.646 5.111 4.460 0.008 0.000 0.360 127 C C 1.556 176.712 174.990 0.276 0.000 1.081 127 C CA -0.234 58.891 59.018 0.178 0.000 1.272 127 C CB 0.528 28.358 27.740 0.149 0.000 1.754 127 C HN 0.534 nan 8.230 nan 0.000 0.483 128 A N 3.469 126.442 122.820 0.255 0.000 1.940 128 A HA -0.088 4.237 4.320 0.008 0.000 0.219 128 A C 2.243 180.088 177.584 0.436 0.000 1.176 128 A CA 2.466 54.709 52.037 0.343 0.000 0.631 128 A CB -0.642 18.422 19.000 0.106 0.000 0.814 128 A HN 1.882 nan 8.150 nan 0.000 0.446 129 S N -1.186 114.687 115.700 0.289 0.000 2.515 129 S HA 0.033 4.508 4.470 0.008 0.000 0.231 129 S C 1.557 176.305 174.600 0.247 0.000 0.987 129 S CA 0.998 59.342 58.200 0.240 0.000 0.936 129 S CB -0.252 63.047 63.200 0.165 0.000 0.766 129 S HN 0.335 nan 8.310 nan 0.000 0.528 130 I N 2.965 123.713 120.570 0.297 0.000 2.947 130 I HA 0.083 4.258 4.170 0.008 0.000 0.263 130 I C 2.065 178.419 176.117 0.396 0.000 1.130 130 I CA 1.097 62.589 61.300 0.319 0.000 1.448 130 I CB -1.465 36.649 38.000 0.190 0.000 1.222 130 I HN 0.490 nan 8.210 nan 0.000 0.453 131 N N 1.464 120.437 118.700 0.454 0.000 2.459 131 N HA -0.207 4.538 4.740 0.008 0.000 0.181 131 N C 1.702 177.559 175.510 0.580 0.000 1.046 131 N CA 0.729 54.137 53.050 0.597 0.000 0.904 131 N CB -0.494 38.400 38.487 0.678 0.000 0.964 131 N HN 0.032 nan 8.380 nan 0.000 0.444 132 R N 0.450 121.244 120.500 0.490 0.000 2.105 132 R HA 0.029 4.374 4.340 0.008 0.000 0.239 132 R C 1.211 177.462 176.300 -0.081 0.000 1.135 132 R CA 1.289 57.416 56.100 0.044 0.000 0.967 132 R CB -0.428 29.880 30.300 0.013 0.000 0.861 132 R HN 0.326 nan 8.270 nan 0.000 0.442 133 I N -1.422 119.142 120.570 -0.010 0.000 3.172 133 I HA 0.004 4.179 4.170 0.008 0.000 0.278 133 I C 0.771 176.729 176.117 -0.264 0.000 1.174 133 I CA 0.662 61.824 61.300 -0.229 0.000 1.445 133 I CB -0.516 37.262 38.000 -0.371 0.000 1.175 133 I HN 0.049 nan 8.210 nan 0.000 0.447 134 Y N 0.671 121.086 120.300 0.192 0.000 2.524 134 Y HA 0.477 5.032 4.550 0.008 0.000 0.266 134 Y C 1.676 177.711 175.900 0.225 0.000 1.180 134 Y CA 0.386 58.615 58.100 0.216 0.000 1.244 134 Y CB 0.272 38.914 38.460 0.304 0.000 1.125 134 Y HN 0.265 nan 8.280 nan 0.000 0.524 135 G N -1.331 107.655 108.800 0.311 0.000 2.545 135 G HA2 -0.298 3.667 3.960 0.008 0.000 0.195 135 G HA3 -0.298 3.667 3.960 0.008 0.000 0.195 135 G C 0.937 176.024 174.900 0.312 0.000 1.009 135 G CA 0.083 45.341 45.100 0.263 0.000 0.703 135 G HN 0.234 nan 8.290 nan 0.000 0.479 136 F N 1.270 121.360 119.950 0.234 0.000 2.146 136 F HA 0.118 4.650 4.527 0.008 0.000 0.298 136 F C 2.228 178.135 175.800 0.179 0.000 1.096 136 F CA 1.753 59.898 58.000 0.240 0.000 1.275 136 F CB -0.544 38.669 39.000 0.354 0.000 1.008 136 F HN 0.308 nan 8.300 nan 0.000 0.480 137 Y N 1.074 121.276 120.300 -0.164 0.000 2.128 137 Y HA -0.253 4.301 4.550 0.008 0.000 0.284 137 Y C 2.268 177.928 175.900 -0.400 0.000 1.154 137 Y CA 2.154 59.809 58.100 -0.742 0.000 1.149 137 Y CB -0.690 37.077 38.460 -1.156 0.000 0.976 137 Y HN 0.037 nan 8.280 nan 0.000 0.505 138 D N 0.344 120.717 120.400 -0.045 0.000 2.123 138 D HA -0.230 4.415 4.640 0.008 0.000 0.196 138 D C 1.983 178.204 176.300 -0.131 0.000 0.992 138 D CA 1.768 55.729 54.000 -0.065 0.000 0.833 138 D CB -0.306 40.525 40.800 0.051 0.000 0.954 138 D HN 0.647 nan 8.370 nan 0.000 0.455 139 E N 0.050 120.202 120.200 -0.080 0.000 2.047 139 E HA -0.142 4.212 4.350 0.008 0.000 0.191 139 E C 2.207 178.746 176.600 -0.101 0.000 0.987 139 E CA 0.908 57.284 56.400 -0.040 0.000 0.799 139 E CB 0.057 29.803 29.700 0.077 0.000 0.752 139 E HN 0.173 nan 8.360 nan 0.000 0.449 140 C N 1.171 120.320 119.300 -0.252 0.000 2.413 140 C HA -0.126 4.338 4.460 0.008 0.000 0.276 140 C C 2.673 177.567 174.990 -0.160 0.000 1.236 140 C CA 1.126 60.043 59.018 -0.168 0.000 1.735 140 C CB -0.811 26.771 27.740 -0.262 0.000 2.031 140 C HN 0.483 nan 8.230 nan 0.000 0.474 141 K N 0.700 120.876 120.400 -0.373 0.000 2.057 141 K HA -0.184 4.141 4.320 0.008 0.000 0.207 141 K C 2.394 178.884 176.600 -0.183 0.000 1.049 141 K CA 1.367 57.442 56.287 -0.353 0.000 0.931 141 K CB -0.292 31.873 32.500 -0.559 0.000 0.714 141 K HN 0.452 nan 8.250 nan 0.000 0.440 142 R N 0.350 120.759 120.500 -0.151 0.000 2.062 142 R HA -0.054 4.291 4.340 0.008 0.000 0.229 142 R C 2.123 178.346 176.300 -0.128 0.000 1.128 142 R CA 1.384 57.420 56.100 -0.107 0.000 0.960 142 R CB 0.068 30.324 30.300 -0.073 0.000 0.855 142 R HN 0.133 nan 8.270 nan 0.000 0.432 143 R N -1.991 118.429 120.500 -0.134 0.000 2.223 143 R HA 0.087 4.431 4.340 0.008 0.000 0.198 143 R C 0.415 176.328 176.300 -0.644 0.000 0.984 143 R CA 0.693 56.609 56.100 -0.306 0.000 1.018 143 R CB 0.389 30.582 30.300 -0.179 0.000 0.945 143 R HN 0.213 nan 8.270 nan 0.000 0.479 144 Y N -0.628 119.639 120.300 -0.054 0.000 2.264 144 Y HA 0.224 4.779 4.550 0.008 0.000 0.090 144 Y C -0.372 175.494 175.900 -0.057 0.000 1.174 144 Y CA -0.843 57.234 58.100 -0.038 0.000 1.723 144 Y CB 0.265 38.719 38.460 -0.010 0.000 1.091 144 Y HN -0.048 nan 8.280 nan 0.000 0.216 145 N N -0.570 118.212 118.700 0.135 0.000 2.825 145 N HA 0.221 4.966 4.740 0.008 0.000 0.253 145 N C -0.178 175.337 175.510 0.008 0.000 1.426 145 N CA -0.355 52.711 53.050 0.026 0.000 0.851 145 N CB 0.560 39.070 38.487 0.039 0.000 1.470 145 N HN 0.483 nan 8.380 nan 0.000 0.517 146 I N -3.388 117.168 120.570 -0.024 0.000 2.546 146 I HA -0.098 4.077 4.170 0.008 0.000 0.255 146 I C 1.964 178.200 176.117 0.199 0.000 1.163 146 I CA 1.034 62.355 61.300 0.035 0.000 1.457 146 I CB -0.292 37.727 38.000 0.033 0.000 1.092 146 I HN 0.458 nan 8.210 nan 0.000 0.434 147 K N 1.691 122.166 120.400 0.125 0.000 2.113 147 K HA -0.199 4.126 4.320 0.008 0.000 0.208 147 K C 2.107 178.752 176.600 0.075 0.000 1.047 147 K CA 1.954 58.300 56.287 0.098 0.000 0.928 147 K CB -1.159 31.372 32.500 0.052 0.000 0.716 147 K HN 0.620 nan 8.250 nan 0.000 0.446 148 L N -0.526 120.743 121.223 0.078 0.000 2.093 148 L HA 0.132 4.477 4.340 0.008 0.000 0.208 148 L C 2.163 179.126 176.870 0.156 0.000 1.085 148 L CA 2.236 57.095 54.840 0.032 0.000 0.755 148 L CB -0.721 41.345 42.059 0.012 0.000 0.904 148 L HN 0.640 nan 8.230 nan 0.000 0.435 149 W N 0.772 122.093 121.300 0.036 0.000 2.338 149 W HA -0.263 4.402 4.660 0.008 0.000 0.304 149 W C 2.360 178.975 176.519 0.160 0.000 1.212 149 W CA 1.994 59.393 57.345 0.090 0.000 1.264 149 W CB -0.094 29.364 29.460 -0.004 0.000 1.142 149 W HN -0.009 nan 8.180 nan 0.000 0.512 150 K N -0.471 119.949 120.400 0.034 0.000 2.097 150 K HA -0.130 4.195 4.320 0.008 0.000 0.206 150 K C 2.081 178.576 176.600 -0.174 0.000 1.049 150 K CA 2.235 58.427 56.287 -0.158 0.000 0.933 150 K CB -0.777 31.724 32.500 0.001 0.000 0.717 150 K HN 0.068 nan 8.250 nan 0.000 0.442 151 T N 0.224 114.690 114.554 -0.146 0.000 2.746 151 T HA -0.089 4.265 4.350 0.008 0.000 0.267 151 T C 1.405 175.912 174.700 -0.322 0.000 1.039 151 T CA 1.206 63.166 62.100 -0.233 0.000 1.142 151 T CB -0.324 68.372 68.868 -0.287 0.000 0.866 151 T HN 0.044 nan 8.240 nan 0.000 0.444 152 F N 1.854 121.621 119.950 -0.305 0.000 2.126 152 F HA -0.130 4.401 4.527 0.007 0.000 0.299 152 F C 2.813 178.145 175.800 -0.781 0.000 1.096 152 F CA 1.059 58.719 58.000 -0.566 0.000 1.255 152 F CB -1.299 37.490 39.000 -0.351 0.000 0.997 152 F HN 0.108 nan 8.300 nan 0.000 0.479 153 T N -0.526 113.828 114.554 -0.333 0.000 2.684 153 T HA -0.213 4.142 4.350 0.008 0.000 0.267 153 T C 1.508 176.139 174.700 -0.115 0.000 1.036 153 T CA 1.765 63.727 62.100 -0.231 0.000 1.148 153 T CB -0.426 68.217 68.868 -0.375 0.000 0.863 153 T HN 0.151 nan 8.240 nan 0.000 0.436 154 D N 0.269 120.588 120.400 -0.135 0.000 2.149 154 D HA -0.093 4.551 4.640 0.008 0.000 0.198 154 D C 2.301 178.593 176.300 -0.013 0.000 0.990 154 D CA 0.693 54.654 54.000 -0.064 0.000 0.839 154 D CB -0.711 40.042 40.800 -0.079 0.000 0.948 154 D HN 0.382 nan 8.370 nan 0.000 0.460 155 C N 0.126 119.390 119.300 -0.061 0.000 2.462 155 C HA -0.158 4.306 4.460 0.008 0.000 0.278 155 C C 2.573 177.699 174.990 0.227 0.000 1.253 155 C CA 0.274 59.329 59.018 0.061 0.000 1.713 155 C CB -1.425 26.297 27.740 -0.030 0.000 2.049 155 C HN 0.163 nan 8.230 nan 0.000 0.477 156 F N 1.924 121.947 119.950 0.122 0.000 2.269 156 F HA -0.039 4.492 4.527 0.007 0.000 0.301 156 F C 2.142 177.947 175.800 0.008 0.000 1.082 156 F CA 1.313 59.344 58.000 0.053 0.000 1.360 156 F CB -1.416 37.621 39.000 0.063 0.000 1.041 156 F HN 0.333 nan 8.300 nan 0.000 0.512 157 N N -1.035 117.792 118.700 0.212 0.000 2.520 157 N HA -0.118 4.627 4.740 0.008 0.000 0.185 157 N C 1.444 177.012 175.510 0.096 0.000 1.068 157 N CA 0.824 53.946 53.050 0.121 0.000 0.911 157 N CB -0.462 38.074 38.487 0.082 0.000 0.961 157 N HN 0.216 nan 8.380 nan 0.000 0.446 158 C N -0.159 119.212 119.300 0.119 0.000 3.038 158 C HA 0.349 4.814 4.460 0.008 0.000 0.279 158 C C 0.926 175.936 174.990 0.033 0.000 1.276 158 C CA -0.963 58.130 59.018 0.125 0.000 1.697 158 C CB -0.807 27.065 27.740 0.220 0.000 2.032 158 C HN 0.262 nan 8.230 nan 0.000 0.636 159 L N 3.676 124.823 121.223 -0.128 0.000 2.514 159 L HA 0.142 4.487 4.340 0.008 0.000 0.280 159 L C -1.629 175.141 176.870 -0.165 0.000 1.223 159 L CA -0.643 53.960 54.840 -0.396 0.000 0.864 159 L CB 0.228 42.089 42.059 -0.330 0.000 1.118 159 L HN 0.049 nan 8.230 nan 0.000 0.494 160 P HA 0.039 nan 4.420 nan 0.000 0.273 160 P C 0.200 177.474 177.300 -0.043 0.000 1.250 160 P CA -0.249 62.838 63.100 -0.022 0.000 0.793 160 P CB 1.210 32.930 31.700 0.034 0.000 1.011 161 I N -1.141 119.414 120.570 -0.024 0.000 4.032 161 I HA 0.300 4.475 4.170 0.008 0.000 0.313 161 I C 1.089 177.167 176.117 -0.064 0.000 1.272 161 I CA 0.122 61.403 61.300 -0.031 0.000 1.307 161 I CB -0.546 37.458 38.000 0.006 0.000 1.155 161 I HN 0.374 nan 8.210 nan 0.000 0.431 162 A N 0.407 123.174 122.820 -0.088 0.000 2.610 162 A HA 0.880 5.205 4.320 0.008 0.000 0.291 162 A C -1.475 175.985 177.584 -0.207 0.000 1.086 162 A CA -0.083 51.825 52.037 -0.215 0.000 0.677 162 A CB 1.483 20.333 19.000 -0.250 0.000 1.278 162 A HN 0.085 nan 8.150 nan 0.000 0.414 163 A N 0.311 122.940 122.820 -0.319 0.000 2.475 163 A HA 0.788 5.113 4.320 0.008 0.000 0.301 163 A C -1.214 176.232 177.584 -0.230 0.000 1.059 163 A CA -0.350 51.551 52.037 -0.228 0.000 0.710 163 A CB 0.925 19.802 19.000 -0.204 0.000 1.288 163 A HN 0.848 nan 8.150 nan 0.000 0.408 164 I N 2.072 122.576 120.570 -0.109 0.000 2.362 164 I HA 0.356 4.531 4.170 0.008 0.000 0.289 164 I C -0.736 175.350 176.117 -0.051 0.000 0.994 164 I CA -0.856 60.431 61.300 -0.021 0.000 1.158 164 I CB 1.897 39.940 38.000 0.072 0.000 1.315 164 I HN 0.315 nan 8.210 nan 0.000 0.451 165 V N 5.624 125.515 119.914 -0.040 0.000 2.364 165 V HA 0.152 4.276 4.120 0.008 0.000 0.272 165 V C 0.408 176.488 176.094 -0.024 0.000 1.036 165 V CA -0.438 61.830 62.300 -0.053 0.000 0.880 165 V CB 0.866 32.652 31.823 -0.062 0.000 0.991 165 V HN 0.839 nan 8.190 nan 0.000 0.460 166 D N 3.899 124.281 120.400 -0.030 0.000 2.737 166 D HA -0.225 4.420 4.640 0.008 0.000 0.233 166 D C 0.907 177.206 176.300 -0.001 0.000 1.155 166 D CA 1.203 55.193 54.000 -0.017 0.000 0.667 166 D CB -0.452 40.337 40.800 -0.018 0.000 1.060 166 D HN 1.016 nan 8.370 nan 0.000 0.427 167 E N -2.254 117.950 120.200 0.007 0.000 3.370 167 E HA -0.309 4.046 4.350 0.008 0.000 0.291 167 E C 1.096 177.716 176.600 0.033 0.000 0.916 167 E CA 1.124 57.536 56.400 0.020 0.000 0.981 167 E CB -0.328 29.376 29.700 0.008 0.000 1.498 167 E HN 0.334 nan 8.360 nan 0.000 0.452 168 K N -0.755 119.670 120.400 0.041 0.000 2.511 168 K HA 0.316 4.641 4.320 0.008 0.000 0.206 168 K C 0.549 177.205 176.600 0.094 0.000 1.333 168 K CA 0.338 56.659 56.287 0.056 0.000 0.957 168 K CB 1.084 33.604 32.500 0.035 0.000 1.172 168 K HN 0.109 nan 8.250 nan 0.000 0.547 169 I N 1.656 122.280 120.570 0.090 0.000 2.382 169 I HA 0.255 4.430 4.170 0.008 0.000 0.286 169 I C -0.837 175.372 176.117 0.154 0.000 1.002 169 I CA -1.033 60.339 61.300 0.118 0.000 1.135 169 I CB 1.187 39.221 38.000 0.057 0.000 1.288 169 I HN -0.169 nan 8.210 nan 0.000 0.448 170 F N 7.132 127.132 119.950 0.084 0.000 2.411 170 F HA 0.456 4.988 4.527 0.009 0.000 0.355 170 F C -0.187 175.648 175.800 0.057 0.000 1.117 170 F CA -0.435 57.618 58.000 0.088 0.000 1.139 170 F CB 0.480 39.597 39.000 0.195 0.000 1.120 170 F HN 0.394 nan 8.300 nan 0.000 0.493 171 C N 5.653 124.613 119.300 -0.567 0.000 2.379 171 C HA 0.791 5.256 4.460 0.008 0.000 0.323 171 C C -0.338 174.313 174.990 -0.566 0.000 1.262 171 C CA -1.003 57.780 59.018 -0.391 0.000 1.581 171 C CB -0.346 27.257 27.740 -0.227 0.000 2.221 171 C HN 1.087 nan 8.230 nan 0.000 0.497 172 C N 1.272 120.381 119.300 -0.318 0.000 3.306 172 C HA 0.554 5.019 4.460 0.008 0.000 0.335 172 C C 1.091 176.024 174.990 -0.095 0.000 1.382 172 C CA -0.504 58.385 59.018 -0.215 0.000 1.254 172 C CB 0.512 28.134 27.740 -0.196 0.000 1.555 172 C HN 1.003 nan 8.230 nan 0.000 0.463 173 H N 0.756 119.730 119.070 -0.160 0.000 2.299 173 H HA 0.178 4.739 4.556 0.008 0.000 0.302 173 H C 1.725 176.949 175.328 -0.174 0.000 1.078 173 H CA 3.208 59.145 56.048 -0.185 0.000 1.323 173 H CB -0.212 29.392 29.762 -0.264 0.000 1.381 173 H HN 0.911 nan 8.280 nan 0.000 0.498 174 G N -1.684 106.948 108.800 -0.280 0.000 2.695 174 G HA2 0.443 4.408 3.960 0.008 0.000 0.219 174 G HA3 0.443 4.408 3.960 0.008 0.000 0.219 174 G C 0.509 175.417 174.900 0.012 0.000 1.295 174 G CA 0.438 45.354 45.100 -0.307 0.000 0.882 174 G HN 0.804 nan 8.290 nan 0.000 0.570 175 G N -1.320 107.538 108.800 0.097 0.000 2.393 175 G HA2 0.379 4.344 3.960 0.008 0.000 0.264 175 G HA3 0.379 4.344 3.960 0.008 0.000 0.264 175 G C -1.141 173.741 174.900 -0.030 0.000 1.221 175 G CA -0.722 44.465 45.100 0.145 0.000 0.912 175 G HN 0.364 nan 8.290 nan 0.000 0.483 176 L N 0.406 121.370 121.223 -0.431 0.000 2.468 176 L HA 0.669 5.014 4.340 0.008 0.000 0.254 176 L C 0.636 177.519 176.870 0.023 0.000 1.171 176 L CA -0.524 54.064 54.840 -0.421 0.000 0.809 176 L CB 1.459 43.009 42.059 -0.848 0.000 1.155 176 L HN 0.515 nan 8.230 nan 0.000 0.473 177 S N -0.226 115.460 115.700 -0.023 0.000 2.526 177 S HA 0.460 4.935 4.470 0.008 0.000 0.293 177 S C -1.909 172.368 174.600 -0.539 0.000 1.092 177 S CA -1.569 56.519 58.200 -0.187 0.000 0.980 177 S CB 1.733 64.877 63.200 -0.093 0.000 1.048 177 S HN 0.352 nan 8.310 nan 0.000 0.483 178 P HA -0.041 nan 4.420 nan 0.000 0.221 178 P C 0.193 177.190 177.300 -0.506 0.000 1.145 178 P CA 1.099 63.417 63.100 -1.303 0.000 0.795 178 P CB 0.083 30.723 31.700 -1.766 0.000 0.775 179 D N -0.881 119.308 120.400 -0.353 0.000 2.348 179 D HA 0.021 4.665 4.640 0.008 0.000 0.211 179 D C 0.750 177.011 176.300 -0.064 0.000 0.998 179 D CA 0.119 54.021 54.000 -0.164 0.000 0.873 179 D CB -0.373 40.359 40.800 -0.113 0.000 0.925 179 D HN 0.132 nan 8.370 nan 0.000 0.524 180 L N 1.882 123.079 121.223 -0.043 0.000 2.485 180 L HA 0.054 4.399 4.340 0.008 0.000 0.279 180 L C 0.826 177.776 176.870 0.134 0.000 1.124 180 L CA 0.514 55.380 54.840 0.042 0.000 0.888 180 L CB 0.528 42.606 42.059 0.033 0.000 1.217 180 L HN -0.205 nan 8.230 nan 0.000 0.464 181 Q N 1.938 121.807 119.800 0.114 0.000 2.322 181 Q HA 0.292 4.636 4.340 0.008 0.000 0.250 181 Q C 0.005 176.118 176.000 0.189 0.000 0.853 181 Q CA 0.229 56.122 55.803 0.150 0.000 0.951 181 Q CB 0.910 29.691 28.738 0.072 0.000 1.114 181 Q HN 0.637 nan 8.270 nan 0.000 0.523 182 S N -0.067 115.707 115.700 0.124 0.000 2.548 182 S HA 0.355 4.830 4.470 0.008 0.000 0.276 182 S C 0.685 175.309 174.600 0.039 0.000 1.129 182 S CA -0.422 57.842 58.200 0.108 0.000 0.931 182 S CB 0.761 64.000 63.200 0.066 0.000 1.068 182 S HN -0.080 nan 8.310 nan 0.000 0.480 183 M N 2.425 122.024 119.600 -0.000 0.000 2.267 183 M HA -0.039 4.446 4.480 0.008 0.000 0.263 183 M C 1.771 178.097 176.300 0.043 0.000 1.063 183 M CA 1.306 56.613 55.300 0.012 0.000 1.090 183 M CB -1.502 31.106 32.600 0.012 0.000 1.392 183 M HN 0.832 nan 8.290 nan 0.000 0.422 184 E N 0.756 120.979 120.200 0.039 0.000 2.204 184 E HA -0.180 4.175 4.350 0.008 0.000 0.195 184 E C 1.837 178.461 176.600 0.040 0.000 0.990 184 E CA 1.370 57.793 56.400 0.038 0.000 0.821 184 E CB -0.148 29.571 29.700 0.032 0.000 0.750 184 E HN 0.593 nan 8.360 nan 0.000 0.477 185 Q N -0.433 119.393 119.800 0.042 0.000 2.170 185 Q HA -0.097 4.247 4.340 0.008 0.000 0.203 185 Q C 2.176 178.206 176.000 0.050 0.000 0.976 185 Q CA 1.472 57.300 55.803 0.042 0.000 0.858 185 Q CB -0.075 28.686 28.738 0.039 0.000 0.907 185 Q HN 0.428 nan 8.270 nan 0.000 0.433 186 I N 0.083 120.691 120.570 0.064 0.000 2.277 186 I HA -0.207 3.968 4.170 0.008 0.000 0.243 186 I C 2.209 178.363 176.117 0.060 0.000 1.094 186 I CA 0.893 62.237 61.300 0.074 0.000 1.393 186 I CB -0.253 37.812 38.000 0.109 0.000 1.078 186 I HN 0.095 nan 8.210 nan 0.000 0.417 187 R N 1.153 121.687 120.500 0.056 0.000 2.159 187 R HA -0.161 4.184 4.340 0.008 0.000 0.237 187 R C 2.211 178.537 176.300 0.044 0.000 1.131 187 R CA 1.273 57.402 56.100 0.049 0.000 0.982 187 R CB -0.350 29.977 30.300 0.044 0.000 0.868 187 R HN 0.504 nan 8.270 nan 0.000 0.453 188 R N 0.643 121.168 120.500 0.041 0.000 2.310 188 R HA 0.114 4.459 4.340 0.008 0.000 0.202 188 R C 0.319 176.642 176.300 0.037 0.000 0.933 188 R CA 0.158 56.280 56.100 0.036 0.000 1.054 188 R CB -0.113 30.206 30.300 0.032 0.000 0.985 188 R HN 0.061 nan 8.270 nan 0.000 0.489 189 I N 2.863 123.458 120.570 0.042 0.000 2.587 189 I HA 0.010 4.185 4.170 0.008 0.000 0.284 189 I C 0.389 176.532 176.117 0.043 0.000 1.134 189 I CA 0.110 61.435 61.300 0.042 0.000 1.410 189 I CB 0.699 38.727 38.000 0.045 0.000 1.392 189 I HN 0.080 nan 8.210 nan 0.000 0.545 190 M N 7.004 126.628 119.600 0.040 0.000 2.216 190 M HA 0.403 4.888 4.480 0.008 0.000 0.356 190 M C -0.055 176.272 176.300 0.045 0.000 1.205 190 M CA -0.006 55.319 55.300 0.041 0.000 1.122 190 M CB 1.053 33.675 32.600 0.036 0.000 1.571 190 M HN 0.497 nan 8.290 nan 0.000 0.464 191 R N 2.317 122.847 120.500 0.051 0.000 2.778 191 R HA 0.639 4.984 4.340 0.008 0.000 0.277 191 R C -2.130 174.203 176.300 0.054 0.000 0.977 191 R CA -1.575 54.559 56.100 0.056 0.000 0.950 191 R CB 0.847 31.189 30.300 0.070 0.000 1.165 191 R HN 0.461 nan 8.270 nan 0.000 0.474 192 P HA 0.031 nan 4.420 nan 0.000 0.268 192 P C -0.730 176.599 177.300 0.049 0.000 1.205 192 P CA -0.001 63.132 63.100 0.055 0.000 0.771 192 P CB 1.151 32.879 31.700 0.047 0.000 0.858 193 T N 0.442 115.028 114.554 0.054 0.000 2.916 193 T HA 0.266 4.621 4.350 0.008 0.000 0.305 193 T C -1.002 173.733 174.700 0.058 0.000 1.119 193 T CA -0.554 61.577 62.100 0.051 0.000 1.008 193 T CB 1.599 70.497 68.868 0.049 0.000 1.129 193 T HN 0.356 nan 8.240 nan 0.000 0.480 194 D N 1.363 121.798 120.400 0.057 0.000 2.383 194 D HA 0.386 5.031 4.640 0.008 0.000 0.248 194 D C -0.243 176.101 176.300 0.074 0.000 1.170 194 D CA -0.250 53.791 54.000 0.069 0.000 0.977 194 D CB 1.095 41.934 40.800 0.064 0.000 1.120 194 D HN 0.304 nan 8.370 nan 0.000 0.481 195 V N 3.701 123.671 119.914 0.094 0.000 2.432 195 V HA 0.312 4.437 4.120 0.008 0.000 0.271 195 V C -1.676 174.472 176.094 0.090 0.000 1.046 195 V CA -1.121 61.245 62.300 0.110 0.000 0.945 195 V CB 0.866 32.790 31.823 0.167 0.000 0.992 195 V HN 0.575 nan 8.190 nan 0.000 0.471 196 P HA 0.280 nan 4.420 nan 0.000 0.276 196 P C -0.235 177.060 177.300 -0.008 0.000 1.252 196 P CA -0.480 62.638 63.100 0.029 0.000 0.802 196 P CB 0.831 32.545 31.700 0.024 0.000 1.035 197 D N -1.507 118.862 120.400 -0.051 0.000 2.349 197 D HA -0.031 4.614 4.640 0.008 0.000 0.224 197 D C 0.461 176.670 176.300 -0.152 0.000 1.029 197 D CA 0.452 54.370 54.000 -0.137 0.000 0.879 197 D CB -0.014 40.706 40.800 -0.134 0.000 0.906 197 D HN 0.553 nan 8.370 nan 0.000 0.528 198 Q N -1.481 118.272 119.800 -0.079 0.000 2.522 198 Q HA 0.511 4.856 4.340 0.008 0.000 0.285 198 Q C -0.176 175.826 176.000 0.004 0.000 0.982 198 Q CA -0.989 54.780 55.803 -0.058 0.000 0.805 198 Q CB 1.861 30.563 28.738 -0.060 0.000 1.457 198 Q HN 0.146 nan 8.270 nan 0.000 0.394 199 G N 0.331 109.158 108.800 0.045 0.000 2.498 199 G HA2 -0.101 3.864 3.960 0.008 0.000 0.651 199 G HA3 -0.101 3.864 3.960 0.008 0.000 0.651 199 G C -0.067 174.874 174.900 0.068 0.000 1.284 199 G CA -0.273 44.861 45.100 0.055 0.000 0.950 199 G HN 0.931 nan 8.290 nan 0.000 0.511 200 L N -0.086 121.165 121.223 0.047 0.000 1.997 200 L HA -0.034 4.311 4.340 0.008 0.000 0.216 200 L C 2.704 179.620 176.870 0.077 0.000 1.074 200 L CA 3.435 58.304 54.840 0.048 0.000 0.763 200 L CB -0.829 41.252 42.059 0.036 0.000 0.890 200 L HN 1.093 nan 8.230 nan 0.000 0.434 201 L N -0.672 120.597 121.223 0.076 0.000 2.046 201 L HA -0.223 4.122 4.340 0.008 0.000 0.208 201 L C 2.736 179.684 176.870 0.131 0.000 1.077 201 L CA 2.089 56.982 54.840 0.089 0.000 0.747 201 L CB -1.188 40.916 42.059 0.075 0.000 0.896 201 L HN 0.652 nan 8.230 nan 0.000 0.432 202 C N 0.183 119.565 119.300 0.137 0.000 2.388 202 C HA -0.228 4.237 4.460 0.008 0.000 0.277 202 C C 2.538 177.694 174.990 0.277 0.000 1.210 202 C CA 1.539 60.678 59.018 0.201 0.000 1.743 202 C CB -1.141 26.635 27.740 0.059 0.000 2.047 202 C HN 0.675 nan 8.230 nan 0.000 0.458 203 D N 0.501 121.025 120.400 0.206 0.000 2.123 203 D HA -0.119 4.526 4.640 0.008 0.000 0.196 203 D C 2.096 178.521 176.300 0.209 0.000 0.992 203 D CA 1.354 55.503 54.000 0.249 0.000 0.833 203 D CB -0.642 40.293 40.800 0.225 0.000 0.954 203 D HN 0.549 nan 8.370 nan 0.000 0.455 204 L N -0.167 121.144 121.223 0.147 0.000 2.127 204 L HA -0.177 4.167 4.340 0.008 0.000 0.211 204 L C 1.932 178.837 176.870 0.058 0.000 1.089 204 L CA 0.545 55.449 54.840 0.106 0.000 0.757 204 L CB -0.092 42.027 42.059 0.100 0.000 0.899 204 L HN 0.045 nan 8.230 nan 0.000 0.434 205 L N -3.057 118.209 121.223 0.071 0.000 2.513 205 L HA 0.011 4.356 4.340 0.008 0.000 0.222 205 L C 1.301 177.972 176.870 -0.331 0.000 1.096 205 L CA 1.202 56.000 54.840 -0.069 0.000 0.857 205 L CB -0.165 41.864 42.059 -0.051 0.000 1.026 205 L HN 0.223 nan 8.230 nan 0.000 0.469 206 W N -1.681 119.542 121.300 -0.128 0.000 2.773 206 W HA 0.245 4.911 4.660 0.009 0.000 0.297 206 W C 1.374 177.975 176.519 0.136 0.000 1.050 206 W CA 0.101 57.412 57.345 -0.057 0.000 1.467 206 W CB 0.307 29.801 29.460 0.057 0.000 0.977 206 W HN -0.079 nan 8.180 nan 0.000 0.573 207 S N 0.793 116.705 115.700 0.354 0.000 2.614 207 S HA 0.382 4.857 4.470 0.008 0.000 0.265 207 S C -0.364 174.484 174.600 0.412 0.000 1.303 207 S CA -0.228 58.247 58.200 0.459 0.000 1.000 207 S CB 1.409 64.965 63.200 0.594 0.000 0.935 207 S HN -0.021 nan 8.310 nan 0.000 0.551 208 D N 1.521 122.083 120.400 0.271 0.000 2.819 208 D HA 0.447 5.092 4.640 0.008 0.000 0.232 208 D C -2.868 173.047 176.300 -0.642 0.000 1.160 208 D CA -1.318 52.649 54.000 -0.055 0.000 0.858 208 D CB 2.161 42.922 40.800 -0.065 0.000 1.610 208 D HN 0.367 nan 8.370 nan 0.000 0.481 209 P HA 0.158 nan 4.420 nan 0.000 0.271 209 P C -0.868 175.849 177.300 -0.972 0.000 1.216 209 P CA -0.034 62.095 63.100 -1.619 0.000 0.776 209 P CB 1.036 31.600 31.700 -1.893 0.000 0.881 210 D N 1.055 121.028 120.400 -0.711 0.000 2.686 210 D HA 0.118 4.763 4.640 0.008 0.000 0.249 210 D C 1.120 177.439 176.300 0.031 0.000 1.260 210 D CA -0.623 53.220 54.000 -0.262 0.000 0.910 210 D CB 1.352 42.055 40.800 -0.162 0.000 1.323 210 D HN -0.004 nan 8.370 nan 0.000 0.561 211 K N 1.839 122.345 120.400 0.175 0.000 2.439 211 K HA -0.022 4.303 4.320 0.008 0.000 0.197 211 K C 0.418 177.069 176.600 0.084 0.000 1.041 211 K CA 1.022 57.453 56.287 0.241 0.000 0.970 211 K CB -0.190 32.425 32.500 0.191 0.000 0.773 211 K HN 0.522 nan 8.250 nan 0.000 0.479 212 D N -0.066 120.361 120.400 0.045 0.000 2.367 212 D HA 0.159 4.804 4.640 0.008 0.000 0.207 212 D C 0.112 176.424 176.300 0.020 0.000 1.034 212 D CA 0.174 54.188 54.000 0.022 0.000 0.861 212 D CB 0.853 41.660 40.800 0.012 0.000 0.943 212 D HN 0.249 nan 8.370 nan 0.000 0.515 213 V N 0.980 120.906 119.914 0.020 0.000 2.539 213 V HA 0.525 4.650 4.120 0.008 0.000 0.292 213 V C -0.325 175.777 176.094 0.013 0.000 1.045 213 V CA -0.319 61.992 62.300 0.018 0.000 0.945 213 V CB 1.291 33.125 31.823 0.018 0.000 0.993 213 V HN 0.178 nan 8.190 nan 0.000 0.464 214 Q N 4.106 123.914 119.800 0.013 0.000 2.325 214 Q HA 0.661 5.006 4.340 0.008 0.000 0.262 214 Q C 0.658 176.657 176.000 -0.002 0.000 0.968 214 Q CA 0.337 56.142 55.803 0.003 0.000 0.877 214 Q CB 0.936 29.680 28.738 0.010 0.000 1.253 214 Q HN 2.427 nan 8.270 nan 0.000 0.448 215 G N 0.616 109.382 108.800 -0.056 0.000 2.514 215 G HA2 -0.215 3.750 3.960 0.008 0.000 0.265 215 G HA3 -0.215 3.750 3.960 0.008 0.000 0.265 215 G C -0.361 174.401 174.900 -0.230 0.000 1.150 215 G CA 0.058 45.089 45.100 -0.115 0.000 0.959 215 G HN 1.166 nan 8.290 nan 0.000 0.556 216 W N 1.209 122.551 121.300 0.070 0.000 2.478 216 W HA 0.633 5.297 4.660 0.008 0.000 0.318 216 W C 0.601 177.189 176.519 0.115 0.000 1.062 216 W CA 0.216 57.606 57.345 0.076 0.000 1.210 216 W CB 1.989 31.408 29.460 -0.068 0.000 1.325 216 W HN 0.928 nan 8.180 nan 0.000 0.496 217 G N 0.304 109.350 108.800 0.410 0.000 2.714 217 G HA2 0.601 4.566 3.960 0.008 0.000 0.292 217 G HA3 0.601 4.566 3.960 0.008 0.000 0.292 217 G C -1.060 174.059 174.900 0.365 0.000 1.308 217 G CA -0.778 44.501 45.100 0.300 0.000 0.964 217 G HN 0.520 nan 8.290 nan 0.000 0.484 218 E N -0.065 120.272 120.200 0.230 0.000 2.383 218 E HA 0.392 4.747 4.350 0.008 0.000 0.264 218 E C -0.113 176.554 176.600 0.113 0.000 1.050 218 E CA -0.712 55.779 56.400 0.153 0.000 0.896 218 E CB 0.700 30.451 29.700 0.086 0.000 0.982 218 E HN 0.534 nan 8.360 nan 0.000 0.424 219 N N 1.171 119.904 118.700 0.056 0.000 2.421 219 N HA 0.115 4.860 4.740 0.008 0.000 0.285 219 N C -0.387 175.141 175.510 0.032 0.000 1.027 219 N CA -0.536 52.551 53.050 0.061 0.000 0.918 219 N CB 1.600 40.139 38.487 0.087 0.000 1.152 219 N HN 0.480 nan 8.380 nan 0.000 0.485 220 D N 2.608 123.031 120.400 0.038 0.000 2.221 220 D HA -0.118 4.527 4.640 0.008 0.000 0.204 220 D C 1.377 177.701 176.300 0.040 0.000 0.982 220 D CA 1.140 55.158 54.000 0.030 0.000 0.857 220 D CB 0.233 41.047 40.800 0.023 0.000 0.934 220 D HN 0.571 nan 8.370 nan 0.000 0.475 221 R N -0.579 119.963 120.500 0.069 0.000 2.193 221 R HA 0.005 4.350 4.340 0.008 0.000 0.229 221 R C 1.610 177.927 176.300 0.028 0.000 1.110 221 R CA 0.985 57.149 56.100 0.107 0.000 0.988 221 R CB -0.047 30.405 30.300 0.253 0.000 0.871 221 R HN 0.242 nan 8.270 nan 0.000 0.458 222 G N -0.352 108.430 108.800 -0.030 0.000 2.176 222 G HA2 -0.235 3.730 3.960 0.008 0.000 0.232 222 G HA3 -0.235 3.730 3.960 0.008 0.000 0.232 222 G C -0.016 174.770 174.900 -0.190 0.000 0.986 222 G CA 0.017 45.064 45.100 -0.088 0.000 0.643 222 G HN 0.200 nan 8.290 nan 0.000 0.522 223 V N -2.250 117.515 119.914 -0.249 0.000 3.114 223 V HA 0.899 5.023 4.120 0.008 0.000 0.308 223 V C 0.908 176.814 176.094 -0.313 0.000 1.168 223 V CA 0.223 62.288 62.300 -0.392 0.000 1.015 223 V CB 0.933 32.302 31.823 -0.757 0.000 1.050 223 V HN 2.025 nan 8.190 nan 0.000 0.433 224 S N 0.923 116.367 115.700 -0.427 0.000 3.245 224 S HA -0.164 4.311 4.470 0.008 0.000 0.631 224 S C -0.742 173.499 174.600 -0.597 0.000 2.821 224 S CA 1.551 59.491 58.200 -0.434 0.000 3.266 224 S CB -0.956 62.274 63.200 0.050 0.000 0.314 224 S HN 1.352 nan 8.310 nan 0.000 1.621 225 F N 0.246 120.329 119.950 0.223 0.000 2.650 225 F HA 0.627 5.158 4.527 0.008 0.000 0.320 225 F C 0.558 176.569 175.800 0.353 0.000 1.091 225 F CA 0.005 58.186 58.000 0.303 0.000 0.962 225 F CB 1.763 41.018 39.000 0.425 0.000 1.363 225 F HN 0.747 nan 8.300 nan 0.000 0.482 226 T N -0.661 114.195 114.554 0.503 0.000 2.925 226 T HA 0.811 5.165 4.350 0.008 0.000 0.285 226 T C -0.992 173.844 174.700 0.227 0.000 1.021 226 T CA -0.620 61.614 62.100 0.224 0.000 1.042 226 T CB 1.444 70.334 68.868 0.036 0.000 1.037 226 T HN 0.471 nan 8.240 nan 0.000 0.481 227 F N -0.982 118.877 119.950 -0.152 0.000 2.576 227 F HA 0.878 5.409 4.527 0.008 0.000 0.313 227 F C 0.187 175.815 175.800 -0.285 0.000 1.078 227 F CA -1.406 56.255 58.000 -0.565 0.000 0.921 227 F CB 0.992 39.307 39.000 -1.143 0.000 1.232 227 F HN 0.908 nan 8.300 nan 0.000 0.459 228 G N 0.017 108.740 108.800 -0.129 0.000 2.537 228 G HA2 0.498 4.463 3.960 0.008 0.000 0.297 228 G HA3 0.498 4.463 3.960 0.008 0.000 0.297 228 G C 0.440 175.469 174.900 0.215 0.000 1.310 228 G CA -0.641 44.497 45.100 0.064 0.000 1.027 228 G HN 1.093 nan 8.290 nan 0.000 0.505 229 A N -1.057 121.843 122.820 0.134 0.000 2.014 229 A HA 0.063 4.388 4.320 0.008 0.000 0.218 229 A C 2.045 179.636 177.584 0.011 0.000 1.163 229 A CA 1.523 53.535 52.037 -0.041 0.000 0.652 229 A CB -0.212 18.573 19.000 -0.359 0.000 0.808 229 A HN 0.471 nan 8.150 nan 0.000 0.449 230 E N -0.173 120.029 120.200 0.003 0.000 2.216 230 E HA -0.037 4.318 4.350 0.008 0.000 0.192 230 E C 2.131 178.749 176.600 0.030 0.000 0.988 230 E CA 0.835 57.239 56.400 0.006 0.000 0.834 230 E CB -0.454 29.240 29.700 -0.010 0.000 0.772 230 E HN 0.366 nan 8.360 nan 0.000 0.479 231 V N 0.846 120.760 119.914 -0.000 0.000 2.332 231 V HA -0.232 3.893 4.120 0.008 0.000 0.248 231 V C 2.473 178.614 176.094 0.078 0.000 1.055 231 V CA 1.332 63.614 62.300 -0.030 0.000 1.038 231 V CB -0.562 31.068 31.823 -0.322 0.000 0.651 231 V HN 0.071 nan 8.190 nan 0.000 0.450 232 V N 0.191 120.197 119.914 0.154 0.000 2.270 232 V HA -0.248 3.877 4.120 0.008 0.000 0.245 232 V C 2.737 178.956 176.094 0.208 0.000 1.043 232 V CA 2.047 64.476 62.300 0.215 0.000 1.014 232 V CB -1.184 30.839 31.823 0.333 0.000 0.645 232 V HN 0.555 nan 8.190 nan 0.000 0.447 233 A N -0.431 122.472 122.820 0.137 0.000 1.892 233 A HA -0.300 4.024 4.320 0.008 0.000 0.218 233 A C 2.305 179.970 177.584 0.135 0.000 1.188 233 A CA 2.337 54.438 52.037 0.107 0.000 0.631 233 A CB -0.527 18.496 19.000 0.039 0.000 0.822 233 A HN 0.540 nan 8.150 nan 0.000 0.447 234 K N -1.789 118.689 120.400 0.131 0.000 2.002 234 K HA -0.139 4.186 4.320 0.008 0.000 0.209 234 K C 1.833 178.540 176.600 0.178 0.000 1.048 234 K CA 1.628 58.000 56.287 0.140 0.000 0.930 234 K CB -0.386 32.184 32.500 0.118 0.000 0.714 234 K HN 0.492 nan 8.250 nan 0.000 0.438 235 F N 2.005 121.999 119.950 0.074 0.000 2.091 235 F HA -0.244 4.288 4.527 0.007 0.000 0.299 235 F C 1.823 177.698 175.800 0.126 0.000 1.103 235 F CA 1.497 59.559 58.000 0.103 0.000 1.228 235 F CB -0.212 38.805 39.000 0.028 0.000 0.984 235 F HN -0.067 nan 8.300 nan 0.000 0.477 236 L N -0.756 120.590 121.223 0.205 0.000 2.056 236 L HA -0.262 4.083 4.340 0.008 0.000 0.207 236 L C 2.729 179.607 176.870 0.014 0.000 1.078 236 L CA 1.751 56.655 54.840 0.107 0.000 0.749 236 L CB -1.232 40.936 42.059 0.181 0.000 0.901 236 L HN 0.327 nan 8.230 nan 0.000 0.433 237 H N 1.101 120.154 119.070 -0.029 0.000 2.353 237 H HA -0.221 4.340 4.556 0.008 0.000 0.300 237 H C 2.274 177.518 175.328 -0.139 0.000 1.090 237 H CA 2.019 58.030 56.048 -0.061 0.000 1.327 237 H CB 0.228 29.966 29.762 -0.040 0.000 1.383 237 H HN 0.228 nan 8.280 nan 0.000 0.508 238 K N -0.298 119.931 120.400 -0.285 0.000 2.097 238 K HA -0.149 4.176 4.320 0.008 0.000 0.206 238 K C 1.101 177.295 176.600 -0.678 0.000 1.049 238 K CA 1.406 57.388 56.287 -0.508 0.000 0.933 238 K CB -0.035 32.143 32.500 -0.537 0.000 0.717 238 K HN 0.482 nan 8.250 nan 0.000 0.442 239 H N -0.139 118.692 119.070 -0.398 0.000 2.520 239 H HA 0.025 4.586 4.556 0.008 0.000 0.284 239 H C -0.299 174.880 175.328 -0.248 0.000 1.037 239 H CA 0.257 56.080 56.048 -0.375 0.000 1.168 239 H CB 0.311 29.709 29.762 -0.607 0.000 1.497 239 H HN 0.316 nan 8.280 nan 0.000 0.547 240 D N 1.119 121.418 120.400 -0.169 0.000 2.686 240 D HA -0.185 4.459 4.640 0.008 0.000 0.235 240 D C -0.558 175.721 176.300 -0.035 0.000 1.160 240 D CA 0.371 54.306 54.000 -0.109 0.000 0.645 240 D CB -1.343 39.396 40.800 -0.102 0.000 1.039 240 D HN 0.378 nan 8.370 nan 0.000 0.423 241 L N -0.214 121.002 121.223 -0.012 0.000 2.322 241 L HA 0.457 4.802 4.340 0.008 0.000 0.269 241 L C 1.328 178.243 176.870 0.075 0.000 1.012 241 L CA -0.994 53.876 54.840 0.049 0.000 0.815 241 L CB 1.396 43.504 42.059 0.082 0.000 1.295 241 L HN -0.226 nan 8.230 nan 0.000 0.438 242 D N 0.376 120.834 120.400 0.097 0.000 2.422 242 D HA 0.259 4.903 4.640 0.008 0.000 0.218 242 D C -0.520 175.859 176.300 0.132 0.000 1.047 242 D CA 0.572 54.629 54.000 0.094 0.000 0.885 242 D CB 1.106 41.947 40.800 0.068 0.000 1.035 242 D HN 0.092 nan 8.370 nan 0.000 0.502 243 L N 0.452 121.778 121.223 0.171 0.000 2.513 243 L HA 0.428 4.772 4.340 0.008 0.000 0.261 243 L C -1.849 175.178 176.870 0.262 0.000 0.945 243 L CA -0.553 54.413 54.840 0.210 0.000 0.848 243 L CB 2.134 44.306 42.059 0.189 0.000 1.334 243 L HN -0.229 nan 8.230 nan 0.000 0.407 244 I N 4.082 124.824 120.570 0.287 0.000 2.321 244 I HA 0.371 4.545 4.170 0.008 0.000 0.291 244 I C -0.587 175.669 176.117 0.231 0.000 0.998 244 I CA -0.428 61.054 61.300 0.304 0.000 1.227 244 I CB 1.462 39.638 38.000 0.294 0.000 1.368 244 I HN 0.641 nan 8.210 nan 0.000 0.466 245 C N 8.093 127.489 119.300 0.160 0.000 2.271 245 C HA 0.765 5.230 4.460 0.008 0.000 0.323 245 C C 0.117 175.128 174.990 0.034 0.000 1.245 245 C CA -0.437 58.638 59.018 0.094 0.000 1.548 245 C CB -0.472 27.299 27.740 0.052 0.000 2.214 245 C HN 0.951 nan 8.230 nan 0.000 0.477 246 R N 5.121 125.640 120.500 0.032 0.000 2.922 246 R HA 0.994 5.338 4.340 0.008 0.000 0.256 246 R C -0.397 175.863 176.300 -0.067 0.000 1.138 246 R CA -0.165 55.918 56.100 -0.029 0.000 0.995 246 R CB 0.780 31.084 30.300 0.007 0.000 1.226 246 R HN 0.624 nan 8.270 nan 0.000 0.481 247 A N -1.372 121.347 122.820 -0.167 0.000 3.395 247 A HA 0.557 4.882 4.320 0.008 0.000 0.182 247 A C 0.015 177.503 177.584 -0.161 0.000 0.937 247 A CA 0.636 52.580 52.037 -0.154 0.000 1.147 247 A CB -0.558 18.346 19.000 -0.161 0.000 1.734 247 A HN 1.067 nan 8.150 nan 0.000 0.684 248 H N -1.574 117.275 119.070 -0.368 0.000 4.580 248 H HA -0.148 4.413 4.556 0.008 0.000 0.103 248 H C 0.081 175.337 175.328 -0.119 0.000 0.617 248 H CA 2.115 57.963 56.048 -0.334 0.000 1.189 248 H CB -1.024 28.412 29.762 -0.544 0.000 0.548 248 H HN 0.584 nan 8.280 nan 0.000 0.662 249 Q N 0.489 120.194 119.800 -0.159 0.000 2.340 249 Q HA 0.576 4.920 4.340 0.008 0.000 0.268 249 Q C -0.498 175.152 176.000 -0.583 0.000 1.031 249 Q CA -0.546 55.043 55.803 -0.357 0.000 0.804 249 Q CB 3.131 31.687 28.738 -0.304 0.000 1.286 249 Q HN 0.124 nan 8.270 nan 0.000 0.448 250 V N 3.168 122.437 119.914 -1.076 0.000 2.540 250 V HA 0.103 4.228 4.120 0.008 0.000 0.297 250 V C 0.130 175.752 176.094 -0.786 0.000 1.024 250 V CA -0.094 61.234 62.300 -1.621 0.000 1.105 250 V CB 0.247 31.161 31.823 -1.515 0.000 0.938 250 V HN 0.545 nan 8.190 nan 0.000 0.482 251 V N 1.459 121.026 119.914 -0.578 0.000 2.656 251 V HA 0.462 4.586 4.120 0.008 0.000 0.307 251 V C 0.700 176.638 176.094 -0.260 0.000 1.051 251 V CA -0.359 61.739 62.300 -0.336 0.000 0.893 251 V CB 1.548 33.212 31.823 -0.266 0.000 0.999 251 V HN 0.677 nan 8.190 nan 0.000 0.426 252 E N 1.884 121.959 120.200 -0.208 0.000 2.130 252 E HA -0.235 4.119 4.350 0.008 0.000 0.196 252 E C 1.263 177.785 176.600 -0.130 0.000 0.998 252 E CA 2.410 58.728 56.400 -0.136 0.000 0.806 252 E CB -0.156 29.479 29.700 -0.108 0.000 0.738 252 E HN 0.984 nan 8.360 nan 0.000 0.459 253 D N -2.150 118.120 120.400 -0.217 0.000 2.339 253 D HA 0.221 4.865 4.640 0.008 0.000 0.217 253 D C 1.416 177.626 176.300 -0.149 0.000 1.050 253 D CA 0.905 54.768 54.000 -0.229 0.000 0.856 253 D CB 0.592 41.133 40.800 -0.433 0.000 0.922 253 D HN 0.490 nan 8.370 nan 0.000 0.518 254 G N 0.490 109.223 108.800 -0.111 0.000 2.317 254 G HA2 -0.281 3.684 3.960 0.008 0.000 0.227 254 G HA3 -0.281 3.684 3.960 0.008 0.000 0.227 254 G C 0.187 175.105 174.900 0.030 0.000 1.042 254 G CA 0.420 45.536 45.100 0.025 0.000 0.623 254 G HN 0.425 nan 8.290 nan 0.000 0.509 255 Y N 0.197 120.366 120.300 -0.218 0.000 2.570 255 Y HA 0.878 5.433 4.550 0.009 0.000 0.345 255 Y C -0.503 175.158 175.900 -0.397 0.000 1.014 255 Y CA -1.480 56.395 58.100 -0.375 0.000 1.063 255 Y CB 1.611 39.618 38.460 -0.756 0.000 1.272 255 Y HN 0.304 nan 8.280 nan 0.000 0.477 256 E N 2.133 122.054 120.200 -0.465 0.000 2.343 256 E HA 0.387 4.742 4.350 0.008 0.000 0.286 256 E C -2.113 174.367 176.600 -0.200 0.000 0.915 256 E CA -0.600 55.560 56.400 -0.400 0.000 0.784 256 E CB 1.365 30.907 29.700 -0.262 0.000 1.251 256 E HN 0.562 nan 8.360 nan 0.000 0.407 257 F N 3.071 123.033 119.950 0.020 0.000 2.380 257 F HA 0.529 5.061 4.527 0.008 0.000 0.325 257 F C -0.038 175.855 175.800 0.156 0.000 1.136 257 F CA -0.166 57.898 58.000 0.107 0.000 1.171 257 F CB 0.790 39.848 39.000 0.096 0.000 1.230 257 F HN 0.390 nan 8.300 nan 0.000 0.554 258 F N 0.845 120.946 119.950 0.251 0.000 2.599 258 F HA 0.598 5.129 4.527 0.008 0.000 0.311 258 F C -0.156 175.709 175.800 0.107 0.000 1.076 258 F CA -1.002 57.064 58.000 0.111 0.000 0.937 258 F CB 1.669 40.698 39.000 0.048 0.000 1.282 258 F HN 0.667 nan 8.300 nan 0.000 0.460 259 A N 2.413 124.730 122.820 -0.839 0.000 2.578 259 A HA 0.001 4.325 4.320 0.008 0.000 0.298 259 A C 0.738 178.189 177.584 -0.221 0.000 1.472 259 A CA 1.379 53.069 52.037 -0.580 0.000 0.734 259 A CB -2.213 16.511 19.000 -0.461 0.000 1.091 259 A HN 1.723 nan 8.150 nan 0.000 0.426 260 K N -1.618 118.670 120.400 -0.188 0.000 4.777 260 K HA -0.298 4.027 4.320 0.008 0.000 0.247 260 K C 0.981 177.483 176.600 -0.163 0.000 0.718 260 K CA 2.006 58.207 56.287 -0.143 0.000 0.778 260 K CB -1.027 31.395 32.500 -0.129 0.000 0.780 260 K HN 1.369 nan 8.250 nan 0.000 0.811 261 R N 0.703 121.084 120.500 -0.199 0.000 2.642 261 R HA 0.292 4.637 4.340 0.008 0.000 0.435 261 R C 1.680 177.989 176.300 0.015 0.000 1.046 261 R CA -0.018 55.882 56.100 -0.334 0.000 1.103 261 R CB 0.573 30.431 30.300 -0.736 0.000 1.425 261 R HN 0.506 nan 8.270 nan 0.000 0.586 262 Q N 0.355 120.206 119.800 0.085 0.000 2.389 262 Q HA 0.123 4.468 4.340 0.008 0.000 0.204 262 Q C 0.314 176.478 176.000 0.274 0.000 0.944 262 Q CA 0.774 56.671 55.803 0.156 0.000 0.908 262 Q CB 0.608 29.416 28.738 0.117 0.000 1.002 262 Q HN 0.207 nan 8.270 nan 0.000 0.493 263 L N -0.084 121.357 121.223 0.364 0.000 2.401 263 L HA 0.629 4.974 4.340 0.008 0.000 0.266 263 L C -1.579 175.560 176.870 0.448 0.000 0.991 263 L CA -0.874 54.212 54.840 0.409 0.000 0.818 263 L CB 2.273 44.627 42.059 0.492 0.000 1.321 263 L HN -0.252 nan 8.230 nan 0.000 0.413 264 V N 3.030 123.130 119.914 0.310 0.000 2.735 264 V HA 0.613 4.738 4.120 0.008 0.000 0.310 264 V C -0.496 175.643 176.094 0.075 0.000 1.061 264 V CA -0.106 62.283 62.300 0.148 0.000 0.913 264 V CB 2.538 34.396 31.823 0.058 0.000 1.005 264 V HN 0.874 nan 8.190 nan 0.000 0.428 265 T N 7.727 122.277 114.554 -0.006 0.000 2.794 265 T HA 0.609 4.964 4.350 0.008 0.000 0.280 265 T C -0.537 174.153 174.700 -0.017 0.000 0.987 265 T CA -0.189 61.896 62.100 -0.026 0.000 0.993 265 T CB 0.796 69.621 68.868 -0.073 0.000 0.939 265 T HN 0.489 nan 8.240 nan 0.000 0.449 266 L N 3.569 124.800 121.223 0.014 0.000 2.341 266 L HA 0.671 5.016 4.340 0.008 0.000 0.278 266 L C -1.006 175.903 176.870 0.064 0.000 1.005 266 L CA -0.947 53.918 54.840 0.042 0.000 0.818 266 L CB 1.541 43.614 42.059 0.023 0.000 1.259 266 L HN 0.588 nan 8.230 nan 0.000 0.418 267 F N 1.139 121.024 119.950 -0.107 0.000 2.539 267 F HA 0.339 4.871 4.527 0.009 0.000 0.318 267 F C 0.316 176.057 175.800 -0.099 0.000 1.135 267 F CA -0.141 57.772 58.000 -0.145 0.000 0.915 267 F CB 2.093 40.965 39.000 -0.212 0.000 1.176 267 F HN 0.327 nan 8.300 nan 0.000 0.440 268 S N 4.045 119.474 115.700 -0.452 0.000 2.664 268 S HA 0.438 4.913 4.470 0.008 0.000 0.245 268 S C -0.018 174.456 174.600 -0.210 0.000 1.019 268 S CA -0.019 58.046 58.200 -0.225 0.000 0.996 268 S CB 0.494 63.590 63.200 -0.174 0.000 0.878 268 S HN 0.638 nan 8.310 nan 0.000 0.493 269 A N 3.129 125.772 122.820 -0.295 0.000 2.399 269 A HA 0.678 5.003 4.320 0.008 0.000 0.327 269 A C -2.986 174.739 177.584 0.235 0.000 1.367 269 A CA -1.836 50.191 52.037 -0.016 0.000 0.842 269 A CB 0.420 19.404 19.000 -0.027 0.000 1.142 269 A HN 0.077 nan 8.150 nan 0.000 0.495 270 P HA 0.105 nan 4.420 nan 0.000 0.272 270 P C -0.210 177.230 177.300 0.234 0.000 1.230 270 P CA -0.006 63.211 63.100 0.196 0.000 0.788 270 P CB 0.297 32.078 31.700 0.135 0.000 0.949 271 N N -0.568 118.262 118.700 0.216 0.000 2.700 271 N HA -0.261 4.484 4.740 0.008 0.000 0.265 271 N C -0.553 175.141 175.510 0.306 0.000 0.975 271 N CA 0.601 53.786 53.050 0.225 0.000 0.800 271 N CB -1.846 36.730 38.487 0.148 0.000 0.908 271 N HN 0.458 nan 8.380 nan 0.000 0.551 272 Y N 1.123 121.572 120.300 0.249 0.000 2.805 272 Y HA 0.010 4.564 4.550 0.008 0.000 0.331 272 Y C 1.552 177.616 175.900 0.274 0.000 1.241 272 Y CA -0.311 57.952 58.100 0.271 0.000 1.546 272 Y CB -0.052 38.546 38.460 0.231 0.000 1.248 272 Y HN 0.630 nan 8.280 nan 0.000 0.559 273 C N 3.245 122.541 119.300 -0.006 0.000 3.943 273 C HA -0.172 4.293 4.460 0.008 0.000 0.295 273 C C 1.440 176.405 174.990 -0.040 0.000 1.465 273 C CA 0.269 59.222 59.018 -0.109 0.000 2.038 273 C CB -2.678 24.869 27.740 -0.323 0.000 1.299 273 C HN 2.390 nan 8.230 nan 0.000 0.709 274 G N -0.372 108.452 108.800 0.041 0.000 2.203 274 G HA2 -0.286 3.678 3.960 0.008 0.000 0.263 274 G HA3 -0.286 3.678 3.960 0.008 0.000 0.263 274 G C 0.306 175.193 174.900 -0.021 0.000 1.012 274 G CA 1.006 46.122 45.100 0.027 0.000 0.749 274 G HN 0.910 nan 8.290 nan 0.000 0.512 275 E N -1.774 118.402 120.200 -0.039 0.000 2.572 275 E HA 0.374 4.729 4.350 0.008 0.000 0.220 275 E C 0.190 176.545 176.600 -0.409 0.000 0.945 275 E CA -0.285 55.984 56.400 -0.218 0.000 1.070 275 E CB 0.544 30.057 29.700 -0.311 0.000 1.090 275 E HN 0.444 nan 8.360 nan 0.000 0.506 276 F N 0.886 120.829 119.950 -0.012 0.000 2.575 276 F HA 0.255 4.787 4.527 0.008 0.000 0.330 276 F C 0.438 176.252 175.800 0.023 0.000 1.056 276 F CA -1.188 56.818 58.000 0.009 0.000 0.964 276 F CB 1.155 40.179 39.000 0.041 0.000 1.258 276 F HN -0.158 nan 8.300 nan 0.000 0.484 277 D N -0.296 120.217 120.400 0.188 0.000 2.755 277 D HA 0.045 4.690 4.640 0.008 0.000 0.257 277 D C -0.534 175.828 176.300 0.103 0.000 1.291 277 D CA -0.418 53.652 54.000 0.116 0.000 0.836 277 D CB -0.782 40.052 40.800 0.058 0.000 1.059 277 D HN 0.486 nan 8.370 nan 0.000 0.486 278 N N 0.291 119.068 118.700 0.129 0.000 2.467 278 N HA 0.267 5.012 4.740 0.008 0.000 0.262 278 N C -0.062 175.496 175.510 0.081 0.000 1.234 278 N CA -0.506 52.583 53.050 0.066 0.000 0.952 278 N CB 1.263 39.754 38.487 0.008 0.000 1.158 278 N HN 0.090 nan 8.380 nan 0.000 0.463 279 A N 0.066 122.915 122.820 0.048 0.000 2.287 279 A HA 0.641 4.966 4.320 0.008 0.000 0.273 279 A C 0.597 178.240 177.584 0.098 0.000 1.091 279 A CA -0.179 51.896 52.037 0.063 0.000 0.817 279 A CB -0.018 19.003 19.000 0.036 0.000 1.069 279 A HN 0.813 nan 8.150 nan 0.000 0.492 280 G N -1.418 107.440 108.800 0.096 0.000 2.434 280 G HA2 0.713 4.678 3.960 0.008 0.000 0.330 280 G HA3 0.713 4.678 3.960 0.008 0.000 0.330 280 G C -0.422 174.523 174.900 0.076 0.000 1.155 280 G CA 0.126 45.280 45.100 0.090 0.000 0.917 280 G HN 1.640 nan 8.290 nan 0.000 0.493 281 A N 0.816 123.681 122.820 0.075 0.000 2.587 281 A HA 0.814 5.139 4.320 0.008 0.000 0.293 281 A C -0.377 177.244 177.584 0.061 0.000 1.087 281 A CA -0.737 51.363 52.037 0.104 0.000 0.692 281 A CB 1.661 20.787 19.000 0.210 0.000 1.291 281 A HN 1.171 nan 8.150 nan 0.000 0.407 282 M N 0.430 120.061 119.600 0.053 0.000 2.591 282 M HA 0.739 5.224 4.480 0.008 0.000 0.306 282 M C -0.828 175.459 176.300 -0.022 0.000 1.190 282 M CA -0.517 54.776 55.300 -0.012 0.000 0.889 282 M CB 2.061 34.619 32.600 -0.069 0.000 1.728 282 M HN 0.700 nan 8.290 nan 0.000 0.458 283 M N 2.454 121.991 119.600 -0.105 0.000 2.129 283 M HA 0.421 4.906 4.480 0.008 0.000 0.348 283 M C -1.180 174.936 176.300 -0.305 0.000 1.116 283 M CA -0.087 55.019 55.300 -0.324 0.000 1.022 283 M CB 1.547 33.960 32.600 -0.312 0.000 1.599 283 M HN 0.911 nan 8.290 nan 0.000 0.449 284 S N 3.404 118.900 115.700 -0.339 0.000 2.525 284 S HA 0.579 5.054 4.470 0.008 0.000 0.278 284 S C -0.744 173.707 174.600 -0.249 0.000 1.234 284 S CA -0.782 57.263 58.200 -0.258 0.000 1.058 284 S CB 1.372 64.445 63.200 -0.212 0.000 0.983 284 S HN 0.577 nan 8.310 nan 0.000 0.495 285 V N 3.947 123.746 119.914 -0.191 0.000 2.409 285 V HA 0.349 4.474 4.120 0.008 0.000 0.291 285 V C -0.173 175.850 176.094 -0.118 0.000 1.020 285 V CA -1.001 61.210 62.300 -0.148 0.000 0.848 285 V CB 1.516 33.267 31.823 -0.120 0.000 0.990 285 V HN 0.946 nan 8.190 nan 0.000 0.430 286 D N 2.740 123.080 120.400 -0.100 0.000 2.466 286 D HA 0.240 4.885 4.640 0.008 0.000 0.262 286 D C 0.846 177.110 176.300 -0.059 0.000 1.177 286 D CA -0.667 53.285 54.000 -0.079 0.000 1.035 286 D CB 1.053 41.810 40.800 -0.072 0.000 1.105 286 D HN 0.342 nan 8.370 nan 0.000 0.551 287 E N -1.168 119.003 120.200 -0.048 0.000 2.160 287 E HA -0.133 4.222 4.350 0.008 0.000 0.195 287 E C 1.658 178.240 176.600 -0.031 0.000 0.991 287 E CA 2.118 58.497 56.400 -0.036 0.000 0.810 287 E CB -0.403 29.280 29.700 -0.029 0.000 0.742 287 E HN 0.715 nan 8.360 nan 0.000 0.466 288 T N -1.892 112.643 114.554 -0.032 0.000 3.129 288 T HA 0.118 4.473 4.350 0.008 0.000 0.251 288 T C 0.873 175.556 174.700 -0.028 0.000 1.117 288 T CA -0.027 62.057 62.100 -0.026 0.000 1.034 288 T CB -0.323 68.530 68.868 -0.025 0.000 0.968 288 T HN 0.223 nan 8.240 nan 0.000 0.526 289 L N -1.054 120.147 121.223 -0.036 0.000 4.089 289 L HA -0.140 4.205 4.340 0.008 0.000 0.408 289 L C 0.418 177.262 176.870 -0.042 0.000 1.184 289 L CA 0.175 54.993 54.840 -0.037 0.000 0.947 289 L CB -2.274 39.772 42.059 -0.023 0.000 2.066 289 L HN 0.507 nan 8.230 nan 0.000 0.851 290 M N 0.866 120.436 119.600 -0.051 0.000 2.217 290 M HA 0.347 4.831 4.480 0.008 0.000 0.352 290 M C 0.196 176.436 176.300 -0.099 0.000 1.376 290 M CA 0.534 55.798 55.300 -0.060 0.000 1.107 290 M CB 0.784 33.350 32.600 -0.055 0.000 1.723 290 M HN 0.273 nan 8.290 nan 0.000 0.461 291 C N 4.116 123.348 119.300 -0.113 0.000 2.319 291 C HA 0.858 5.323 4.460 0.008 0.000 0.335 291 C C -0.087 174.719 174.990 -0.308 0.000 1.274 291 C CA -0.577 58.310 59.018 -0.219 0.000 1.806 291 C CB 0.368 28.003 27.740 -0.176 0.000 2.329 291 C HN 0.958 nan 8.230 nan 0.000 0.524 292 S N 1.555 116.967 115.700 -0.480 0.000 2.627 292 S HA 0.860 5.335 4.470 0.008 0.000 0.283 292 S C -1.281 172.841 174.600 -0.796 0.000 1.127 292 S CA -0.601 57.318 58.200 -0.469 0.000 0.863 292 S CB 1.043 64.113 63.200 -0.217 0.000 1.121 292 S HN 0.442 nan 8.310 nan 0.000 0.479 293 F N 0.667 120.486 119.950 -0.217 0.000 2.495 293 F HA 0.556 5.088 4.527 0.009 0.000 0.327 293 F C 0.445 176.146 175.800 -0.165 0.000 1.103 293 F CA -0.483 57.347 58.000 -0.283 0.000 0.949 293 F CB 2.118 40.737 39.000 -0.633 0.000 1.142 293 F HN 0.548 nan 8.300 nan 0.000 0.457 294 Q N 3.557 123.378 119.800 0.035 0.000 2.337 294 Q HA 0.596 4.941 4.340 0.008 0.000 0.266 294 Q C -1.136 174.892 176.000 0.048 0.000 1.023 294 Q CA -0.871 54.942 55.803 0.017 0.000 0.829 294 Q CB 2.855 31.586 28.738 -0.012 0.000 1.306 294 Q HN 0.387 nan 8.270 nan 0.000 0.449 295 I N 2.712 123.298 120.570 0.026 0.000 2.441 295 I HA 0.338 4.513 4.170 0.008 0.000 0.295 295 I C -0.638 175.465 176.117 -0.023 0.000 0.994 295 I CA -0.828 60.496 61.300 0.040 0.000 1.144 295 I CB 1.435 39.473 38.000 0.063 0.000 1.314 295 I HN 0.501 nan 8.210 nan 0.000 0.445 296 L N 6.527 127.752 121.223 0.004 0.000 2.295 296 L HA 0.414 4.758 4.340 0.008 0.000 0.281 296 L C -0.207 176.678 176.870 0.024 0.000 1.018 296 L CA -0.097 54.740 54.840 -0.006 0.000 0.841 296 L CB 0.531 42.614 42.059 0.041 0.000 1.218 296 L HN 0.544 nan 8.230 nan 0.000 0.424 297 K N 5.538 125.943 120.400 0.007 0.000 2.323 297 K HA 0.630 4.955 4.320 0.008 0.000 0.259 297 K C -2.416 174.209 176.600 0.042 0.000 0.947 297 K CA -1.699 54.605 56.287 0.028 0.000 0.819 297 K CB 1.389 33.897 32.500 0.013 0.000 1.109 297 K HN 0.315 nan 8.250 nan 0.000 0.429 298 P HA 0.028 nan 4.420 nan 0.000 0.265 298 P C -1.135 176.196 177.300 0.050 0.000 1.193 298 P CA -0.233 62.906 63.100 0.064 0.000 0.765 298 P CB 0.952 32.694 31.700 0.071 0.000 0.823 299 A N 2.097 124.948 122.820 0.053 0.000 2.407 299 A HA 0.505 4.830 4.320 0.008 0.000 0.248 299 A C 0.581 178.188 177.584 0.037 0.000 1.082 299 A CA 0.311 52.374 52.037 0.044 0.000 0.785 299 A CB -0.497 18.534 19.000 0.050 0.000 1.020 299 A HN 0.659 nan 8.150 nan 0.000 0.489 300 D N 0.000 120.418 120.400 0.030 0.000 6.856 300 D HA 0.000 4.645 4.640 0.008 0.000 0.175 300 D CA 0.000 54.015 54.000 0.025 0.000 0.868 300 D CB 0.000 40.812 40.800 0.020 0.000 0.688 300 D HN 0.000 nan 8.370 nan 0.000 0.683