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 3hvq_1_B 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 0.000 176.818 176.870 -0.087 0.000 1.165 7 L CA 0.000 54.788 54.840 -0.086 0.000 0.813 7 L CB 0.000 41.998 42.059 -0.102 0.000 0.961 8 N N 4.993 123.645 118.700 -0.082 0.000 2.868 8 N HA 0.255 5.000 4.740 0.009 0.000 0.252 8 N C 1.027 176.479 175.510 -0.096 0.000 1.130 8 N CA -0.029 52.973 53.050 -0.080 0.000 1.026 8 N CB 0.418 38.866 38.487 -0.064 0.000 1.335 8 N HN 0.801 nan 8.380 nan 0.000 0.516 9 L N 1.069 122.224 121.223 -0.114 0.000 2.012 9 L HA -0.188 4.157 4.340 0.009 0.000 0.210 9 L C 1.237 178.025 176.870 -0.136 0.000 1.073 9 L CA 1.229 55.983 54.840 -0.143 0.000 0.748 9 L CB -0.027 41.929 42.059 -0.171 0.000 0.891 9 L HN 0.389 nan 8.230 nan 0.000 0.431 10 D N -1.110 119.223 120.400 -0.112 0.000 2.144 10 D HA -0.190 4.455 4.640 0.009 0.000 0.199 10 D C 2.282 178.533 176.300 -0.083 0.000 0.984 10 D CA 1.518 55.463 54.000 -0.093 0.000 0.834 10 D CB -0.097 40.660 40.800 -0.072 0.000 0.955 10 D HN 0.176 nan 8.370 nan 0.000 0.465 11 S N -0.042 115.613 115.700 -0.075 0.000 2.368 11 S HA -0.083 4.392 4.470 0.009 0.000 0.224 11 S C 2.155 176.713 174.600 -0.070 0.000 1.029 11 S CA 0.438 58.600 58.200 -0.063 0.000 0.988 11 S CB -0.224 62.944 63.200 -0.053 0.000 0.838 11 S HN 0.148 nan 8.310 nan 0.000 0.462 12 I N 1.133 121.651 120.570 -0.087 0.000 2.163 12 I HA -0.199 3.976 4.170 0.009 0.000 0.243 12 I C 2.172 178.218 176.117 -0.118 0.000 1.085 12 I CA 1.437 62.678 61.300 -0.098 0.000 1.347 12 I CB -0.366 37.563 38.000 -0.117 0.000 1.044 12 I HN 0.328 nan 8.210 nan 0.000 0.408 13 I N 0.492 120.971 120.570 -0.152 0.000 2.226 13 I HA -0.207 3.968 4.170 0.009 0.000 0.245 13 I C 2.663 178.710 176.117 -0.118 0.000 1.100 13 I CA 1.544 62.730 61.300 -0.190 0.000 1.374 13 I CB -0.853 37.008 38.000 -0.231 0.000 1.057 13 I HN 0.271 nan 8.210 nan 0.000 0.413 14 G N 0.652 109.400 108.800 -0.087 0.000 2.459 14 G HA2 -0.255 3.711 3.960 0.009 0.000 0.217 14 G HA3 -0.255 3.711 3.960 0.009 0.000 0.217 14 G C 1.820 176.696 174.900 -0.041 0.000 1.183 14 G CA 0.631 45.693 45.100 -0.063 0.000 0.776 14 G HN 0.283 nan 8.290 nan 0.000 0.552 15 R N -0.341 120.137 120.500 -0.036 0.000 2.092 15 R HA 0.120 4.465 4.340 0.009 0.000 0.231 15 R C 2.671 178.974 176.300 0.004 0.000 1.119 15 R CA 0.736 56.828 56.100 -0.014 0.000 0.970 15 R CB -0.392 29.899 30.300 -0.016 0.000 0.864 15 R HN 0.331 nan 8.270 nan 0.000 0.440 16 L N 0.442 121.659 121.223 -0.010 0.000 2.083 16 L HA -0.162 4.183 4.340 0.009 0.000 0.209 16 L C 2.079 179.021 176.870 0.120 0.000 1.083 16 L CA 1.101 55.967 54.840 0.044 0.000 0.752 16 L CB -0.222 41.839 42.059 0.004 0.000 0.899 16 L HN 0.213 nan 8.230 nan 0.000 0.433 17 L N -0.984 120.262 121.223 0.038 0.000 2.418 17 L HA -0.083 4.262 4.340 0.009 0.000 0.218 17 L C 2.608 179.488 176.870 0.016 0.000 1.125 17 L CA 0.338 55.190 54.840 0.019 0.000 0.835 17 L CB -0.319 41.700 42.059 -0.067 0.000 0.953 17 L HN 0.169 nan 8.230 nan 0.000 0.454 18 E N 0.598 120.813 120.200 0.025 0.000 2.265 18 E HA -0.126 4.229 4.350 0.009 0.000 0.196 18 E C 1.884 178.525 176.600 0.069 0.000 0.996 18 E CA 1.172 57.590 56.400 0.031 0.000 0.832 18 E CB -0.241 29.475 29.700 0.027 0.000 0.756 18 E HN 0.525 nan 8.360 nan 0.000 0.491 19 V N -1.069 118.908 119.914 0.104 0.000 3.573 19 V HA 0.239 4.364 4.120 0.009 0.000 0.270 19 V C 0.970 177.181 176.094 0.196 0.000 1.221 19 V CA 0.144 62.549 62.300 0.176 0.000 1.163 19 V CB -0.971 31.012 31.823 0.268 0.000 0.847 19 V HN 0.301 nan 8.190 nan 0.000 0.468 20 Q N 1.567 121.431 119.800 0.107 0.000 2.263 20 Q HA 0.382 4.728 4.340 0.009 0.000 0.289 20 Q C 1.406 177.481 176.000 0.125 0.000 1.061 20 Q CA 1.000 56.869 55.803 0.110 0.000 0.927 20 Q CB 0.456 29.233 28.738 0.066 0.000 1.154 20 Q HN 0.810 nan 8.270 nan 0.000 0.378 21 G N 2.177 111.066 108.800 0.149 0.000 2.176 21 G HA2 -0.277 3.688 3.960 0.009 0.000 0.253 21 G HA3 -0.277 3.688 3.960 0.009 0.000 0.253 21 G C 0.282 175.250 174.900 0.114 0.000 0.979 21 G CA 0.152 45.321 45.100 0.114 0.000 0.641 21 G HN 0.541 nan 8.290 nan 0.000 0.530 22 S N -0.346 115.453 115.700 0.164 0.000 2.614 22 S HA 0.529 5.004 4.470 0.009 0.000 0.265 22 S C 0.774 175.409 174.600 0.059 0.000 1.303 22 S CA -0.014 58.265 58.200 0.132 0.000 1.000 22 S CB 1.296 64.613 63.200 0.195 0.000 0.935 22 S HN 0.805 nan 8.310 nan 0.000 0.551 23 R N 2.226 122.722 120.500 -0.007 0.000 2.458 23 R HA 0.139 4.484 4.340 0.009 0.000 0.303 23 R C -2.724 173.394 176.300 -0.304 0.000 1.013 23 R CA -1.348 54.694 56.100 -0.096 0.000 1.026 23 R CB -0.959 29.308 30.300 -0.056 0.000 0.948 23 R HN 0.460 nan 8.270 nan 0.000 0.417 24 P HA 0.087 nan 4.420 nan 0.000 0.263 24 P C 0.798 177.710 177.300 -0.647 0.000 1.175 24 P CA 1.607 64.025 63.100 -1.137 0.000 0.761 24 P CB 0.619 31.967 31.700 -0.587 0.000 0.794 25 G N 1.559 109.992 108.800 -0.612 0.000 2.231 25 G HA2 -0.203 3.762 3.960 0.009 0.000 0.206 25 G HA3 -0.203 3.762 3.960 0.009 0.000 0.206 25 G C 0.215 175.162 174.900 0.079 0.000 0.996 25 G CA -0.310 44.752 45.100 -0.063 0.000 0.645 25 G HN 0.657 nan 8.290 nan 0.000 0.498 26 K N 1.333 121.788 120.400 0.092 0.000 2.368 26 K HA 0.273 4.598 4.320 0.009 0.000 0.282 26 K C -0.035 176.734 176.600 0.281 0.000 1.035 26 K CA -0.482 55.914 56.287 0.182 0.000 0.973 26 K CB 0.114 32.718 32.500 0.173 0.000 0.957 26 K HN 0.204 nan 8.250 nan 0.000 0.474 27 N N 1.937 120.734 118.700 0.162 0.000 2.503 27 N HA 0.141 4.886 4.740 0.009 0.000 0.267 27 N C -0.967 174.594 175.510 0.085 0.000 1.214 27 N CA -0.290 52.828 53.050 0.114 0.000 0.959 27 N CB 1.442 39.967 38.487 0.064 0.000 1.142 27 N HN 0.195 nan 8.380 nan 0.000 0.455 28 V N 1.860 121.791 119.914 0.029 0.000 2.378 28 V HA 0.178 4.303 4.120 0.009 0.000 0.288 28 V C -0.102 176.009 176.094 0.027 0.000 1.016 28 V CA -0.662 61.647 62.300 0.015 0.000 0.840 28 V CB 1.278 33.086 31.823 -0.026 0.000 0.994 28 V HN 0.525 nan 8.190 nan 0.000 0.431 29 Q N 4.823 124.651 119.800 0.047 0.000 2.465 29 Q HA 0.531 4.877 4.340 0.009 0.000 0.237 29 Q C -0.809 175.256 176.000 0.109 0.000 1.051 29 Q CA 0.015 55.869 55.803 0.086 0.000 0.874 29 Q CB 0.832 29.577 28.738 0.013 0.000 1.207 29 Q HN 0.726 nan 8.270 nan 0.000 0.508 30 L N 1.482 122.802 121.223 0.162 0.000 2.475 30 L HA 0.430 4.775 4.340 0.009 0.000 0.253 30 L C 0.874 177.855 176.870 0.186 0.000 1.198 30 L CA -0.642 54.263 54.840 0.108 0.000 0.814 30 L CB 0.647 42.727 42.059 0.035 0.000 1.134 30 L HN 0.633 nan 8.230 nan 0.000 0.478 31 T N -3.075 111.538 114.554 0.098 0.000 2.898 31 T HA 0.019 4.375 4.350 0.009 0.000 0.301 31 T C 0.922 175.675 174.700 0.087 0.000 1.049 31 T CA -0.418 61.752 62.100 0.117 0.000 1.095 31 T CB 1.151 70.044 68.868 0.041 0.000 0.976 31 T HN 0.787 nan 8.240 nan 0.000 0.539 32 E N 1.963 122.250 120.200 0.144 0.000 2.097 32 E HA -0.295 4.060 4.350 0.009 0.000 0.196 32 E C 1.785 178.335 176.600 -0.084 0.000 1.000 32 E CA 1.898 58.304 56.400 0.009 0.000 0.804 32 E CB -0.237 29.530 29.700 0.112 0.000 0.740 32 E HN 0.834 nan 8.360 nan 0.000 0.454 33 N N -0.069 118.603 118.700 -0.046 0.000 2.188 33 N HA -0.131 4.614 4.740 0.009 0.000 0.184 33 N C 1.609 177.061 175.510 -0.098 0.000 1.018 33 N CA 1.326 54.332 53.050 -0.072 0.000 0.858 33 N CB 0.084 38.542 38.487 -0.048 0.000 0.989 33 N HN 0.242 nan 8.380 nan 0.000 0.426 34 E N 0.191 120.340 120.200 -0.085 0.000 2.077 34 E HA -0.131 4.224 4.350 0.009 0.000 0.193 34 E C 1.743 178.258 176.600 -0.142 0.000 0.989 34 E CA 0.811 57.151 56.400 -0.099 0.000 0.800 34 E CB 0.027 29.683 29.700 -0.072 0.000 0.746 34 E HN 0.414 nan 8.360 nan 0.000 0.452 35 I N 0.577 121.039 120.570 -0.179 0.000 2.202 35 I HA -0.252 3.923 4.170 0.009 0.000 0.242 35 I C 2.715 178.630 176.117 -0.336 0.000 1.091 35 I CA 0.967 62.116 61.300 -0.252 0.000 1.368 35 I CB -0.263 37.539 38.000 -0.330 0.000 1.058 35 I HN 0.028 nan 8.210 nan 0.000 0.410 36 R N 1.388 121.705 120.500 -0.305 0.000 2.096 36 R HA -0.178 4.167 4.340 0.009 0.000 0.240 36 R C 2.310 178.470 176.300 -0.233 0.000 1.139 36 R CA 1.995 57.921 56.100 -0.289 0.000 0.952 36 R CB -0.719 29.459 30.300 -0.203 0.000 0.854 36 R HN 0.403 nan 8.270 nan 0.000 0.436 37 G N 1.006 109.696 108.800 -0.182 0.000 2.440 37 G HA2 -0.244 3.721 3.960 0.009 0.000 0.218 37 G HA3 -0.244 3.721 3.960 0.009 0.000 0.218 37 G C 1.484 176.280 174.900 -0.173 0.000 1.154 37 G CA 0.947 45.953 45.100 -0.156 0.000 0.767 37 G HN 0.276 nan 8.290 nan 0.000 0.552 38 L N 0.014 121.124 121.223 -0.188 0.000 2.042 38 L HA -0.145 4.200 4.340 0.009 0.000 0.210 38 L C 3.062 179.815 176.870 -0.195 0.000 1.076 38 L CA 0.992 55.724 54.840 -0.181 0.000 0.749 38 L CB -0.590 41.376 42.059 -0.154 0.000 0.893 38 L HN 0.262 nan 8.230 nan 0.000 0.432 39 C N -0.343 118.799 119.300 -0.263 0.000 2.446 39 C HA -0.107 4.358 4.460 0.009 0.000 0.277 39 C C 2.736 177.617 174.990 -0.182 0.000 1.275 39 C CA 0.373 59.233 59.018 -0.262 0.000 1.727 39 C CB -0.762 26.704 27.740 -0.456 0.000 2.010 39 C HN 0.424 nan 8.230 nan 0.000 0.486 40 L N 0.682 121.797 121.223 -0.180 0.000 2.044 40 L HA -0.101 4.244 4.340 0.009 0.000 0.205 40 L C 2.640 179.429 176.870 -0.135 0.000 1.075 40 L CA 1.256 56.015 54.840 -0.136 0.000 0.747 40 L CB -0.650 41.335 42.059 -0.123 0.000 0.903 40 L HN 0.163 nan 8.230 nan 0.000 0.435 41 K N 0.708 121.014 120.400 -0.156 0.000 2.026 41 K HA -0.145 4.180 4.320 0.009 0.000 0.208 41 K C 2.328 178.787 176.600 -0.236 0.000 1.048 41 K CA 1.991 58.177 56.287 -0.169 0.000 0.929 41 K CB -0.440 31.960 32.500 -0.166 0.000 0.713 41 K HN 0.352 nan 8.250 nan 0.000 0.439 42 S N 0.093 115.613 115.700 -0.298 0.000 2.383 42 S HA -0.156 4.319 4.470 0.009 0.000 0.227 42 S C 2.169 176.360 174.600 -0.682 0.000 1.026 42 S CA 1.019 58.873 58.200 -0.578 0.000 0.981 42 S CB -0.404 62.477 63.200 -0.532 0.000 0.818 42 S HN 0.420 nan 8.310 nan 0.000 0.472 43 R N 1.538 121.909 120.500 -0.215 0.000 2.091 43 R HA -0.133 4.212 4.340 0.009 0.000 0.238 43 R C 2.191 178.485 176.300 -0.010 0.000 1.136 43 R CA 1.834 57.957 56.100 0.039 0.000 0.959 43 R CB -0.371 29.964 30.300 0.060 0.000 0.856 43 R HN 0.615 nan 8.270 nan 0.000 0.437 44 E N 0.323 120.473 120.200 -0.084 0.000 2.051 44 E HA -0.204 4.151 4.350 0.009 0.000 0.192 44 E C 2.091 178.660 176.600 -0.053 0.000 0.991 44 E CA 1.762 58.130 56.400 -0.053 0.000 0.799 44 E CB -0.170 29.487 29.700 -0.071 0.000 0.748 44 E HN 0.438 nan 8.360 nan 0.000 0.449 45 I N 0.510 120.991 120.570 -0.148 0.000 2.179 45 I HA -0.266 3.910 4.170 0.009 0.000 0.242 45 I C 2.088 178.207 176.117 0.005 0.000 1.088 45 I CA 0.980 62.204 61.300 -0.126 0.000 1.357 45 I CB -0.360 37.502 38.000 -0.232 0.000 1.051 45 I HN 0.025 nan 8.210 nan 0.000 0.409 46 F N 0.984 120.970 119.950 0.059 0.000 2.120 46 F HA -0.221 4.308 4.527 0.003 0.000 0.300 46 F C 2.326 178.170 175.800 0.074 0.000 1.095 46 F CA 1.392 59.442 58.000 0.084 0.000 1.249 46 F CB -1.147 37.906 39.000 0.087 0.000 0.995 46 F HN -0.007 nan 8.300 nan 0.000 0.480 47 L N -0.424 120.940 121.223 0.235 0.000 2.291 47 L HA -0.115 4.230 4.340 0.009 0.000 0.214 47 L C 2.391 179.326 176.870 0.108 0.000 1.120 47 L CA 1.228 56.157 54.840 0.148 0.000 0.799 47 L CB -0.684 41.439 42.059 0.107 0.000 0.925 47 L HN 0.230 nan 8.230 nan 0.000 0.446 48 S N -1.769 113.989 115.700 0.096 0.000 2.527 48 S HA -0.001 4.474 4.470 0.009 0.000 0.222 48 S C 0.855 175.515 174.600 0.100 0.000 0.985 48 S CA -0.051 58.194 58.200 0.076 0.000 0.921 48 S CB -0.011 63.219 63.200 0.049 0.000 0.772 48 S HN 0.407 nan 8.310 nan 0.000 0.529 49 Q N 1.575 121.461 119.800 0.142 0.000 2.215 49 Q HA 0.516 4.862 4.340 0.009 0.000 0.256 49 Q C -2.742 173.342 176.000 0.140 0.000 0.972 49 Q CA -2.698 53.203 55.803 0.163 0.000 0.889 49 Q CB 0.837 29.723 28.738 0.246 0.000 1.281 49 Q HN 0.188 nan 8.270 nan 0.000 0.456 50 P HA 0.001 nan 4.420 nan 0.000 0.270 50 P C 0.098 177.448 177.300 0.085 0.000 1.223 50 P CA 0.165 63.315 63.100 0.083 0.000 0.785 50 P CB 0.648 32.382 31.700 0.057 0.000 0.923 51 I N 0.602 121.212 120.570 0.066 0.000 2.617 51 I HA -0.063 4.112 4.170 0.009 0.000 0.256 51 I C 0.454 176.592 176.117 0.034 0.000 1.167 51 I CA 0.738 62.070 61.300 0.053 0.000 1.469 51 I CB 0.161 38.191 38.000 0.049 0.000 1.098 51 I HN 0.112 nan 8.210 nan 0.000 0.436 52 L N 2.455 123.698 121.223 0.033 0.000 2.283 52 L HA 0.425 4.770 4.340 0.009 0.000 0.281 52 L C -0.570 176.296 176.870 -0.007 0.000 1.033 52 L CA -0.429 54.420 54.840 0.015 0.000 0.848 52 L CB 0.669 42.757 42.059 0.047 0.000 1.226 52 L HN -0.058 nan 8.230 nan 0.000 0.429 53 L N 4.202 125.397 121.223 -0.046 0.000 2.439 53 L HA 0.292 4.638 4.340 0.009 0.000 0.269 53 L C 0.325 177.121 176.870 -0.124 0.000 1.179 53 L CA -0.006 54.777 54.840 -0.095 0.000 0.828 53 L CB 0.440 42.389 42.059 -0.183 0.000 1.106 53 L HN 0.544 nan 8.230 nan 0.000 0.467 54 E N 4.831 124.954 120.200 -0.128 0.000 2.186 54 E HA 0.480 4.836 4.350 0.009 0.000 0.255 54 E C -1.133 175.369 176.600 -0.164 0.000 0.881 54 E CA -0.347 55.988 56.400 -0.108 0.000 0.752 54 E CB 1.704 31.376 29.700 -0.046 0.000 1.176 54 E HN 0.417 nan 8.360 nan 0.000 0.421 55 L N 1.527 122.630 121.223 -0.199 0.000 2.322 55 L HA 0.524 4.869 4.340 0.009 0.000 0.269 55 L C 0.088 176.881 176.870 -0.128 0.000 1.012 55 L CA -0.952 53.742 54.840 -0.243 0.000 0.815 55 L CB 1.683 43.520 42.059 -0.370 0.000 1.295 55 L HN 0.373 nan 8.230 nan 0.000 0.438 56 E N 0.678 120.823 120.200 -0.091 0.000 2.234 56 E HA 0.564 4.919 4.350 0.009 0.000 0.266 56 E C -0.871 175.702 176.600 -0.046 0.000 0.877 56 E CA -0.808 55.562 56.400 -0.051 0.000 0.758 56 E CB 2.333 32.019 29.700 -0.024 0.000 1.170 56 E HN 0.667 nan 8.360 nan 0.000 0.415 57 A N 3.976 126.765 122.820 -0.051 0.000 2.425 57 A HA 0.322 4.647 4.320 0.009 0.000 0.242 57 A C -2.032 175.526 177.584 -0.043 0.000 1.077 57 A CA -0.894 51.108 52.037 -0.058 0.000 0.781 57 A CB -0.340 18.622 19.000 -0.064 0.000 1.020 57 A HN 0.375 nan 8.150 nan 0.000 0.494 58 P HA 0.525 nan 4.420 nan 0.000 0.278 58 P C -1.138 176.105 177.300 -0.095 0.000 1.238 58 P CA -0.122 62.931 63.100 -0.078 0.000 0.794 58 P CB 1.187 32.841 31.700 -0.078 0.000 0.955 59 L N 1.711 122.850 121.223 -0.139 0.000 2.545 59 L HA 0.452 4.797 4.340 0.009 0.000 0.258 59 L C -1.287 175.433 176.870 -0.249 0.000 0.942 59 L CA -0.441 54.296 54.840 -0.172 0.000 0.855 59 L CB 2.209 44.193 42.059 -0.125 0.000 1.374 59 L HN 0.248 nan 8.230 nan 0.000 0.411 60 K N 5.298 125.478 120.400 -0.367 0.000 2.323 60 K HA 0.662 4.987 4.320 0.009 0.000 0.259 60 K C -1.296 175.106 176.600 -0.330 0.000 0.947 60 K CA -0.563 55.488 56.287 -0.393 0.000 0.819 60 K CB 2.117 34.263 32.500 -0.591 0.000 1.109 60 K HN 0.487 nan 8.250 nan 0.000 0.429 61 I N 2.768 123.181 120.570 -0.262 0.000 2.378 61 I HA 0.326 4.501 4.170 0.009 0.000 0.291 61 I C -0.428 175.534 176.117 -0.257 0.000 0.992 61 I CA -0.879 60.277 61.300 -0.239 0.000 1.154 61 I CB 1.454 39.356 38.000 -0.163 0.000 1.315 61 I HN 0.545 nan 8.210 nan 0.000 0.448 62 C N 4.162 123.233 119.300 -0.382 0.000 2.561 62 C HA 0.778 5.243 4.460 0.009 0.000 0.319 62 C C 0.999 175.870 174.990 -0.199 0.000 1.198 62 C CA -0.522 58.282 59.018 -0.357 0.000 1.665 62 C CB 1.080 28.422 27.740 -0.664 0.000 2.258 62 C HN 0.968 nan 8.230 nan 0.000 0.493 63 G N 0.801 109.514 108.800 -0.146 0.000 2.630 63 G HA2 0.447 4.412 3.960 0.009 0.000 0.223 63 G HA3 0.447 4.412 3.960 0.009 0.000 0.223 63 G C -0.767 173.970 174.900 -0.272 0.000 1.434 63 G CA -0.223 44.777 45.100 -0.166 0.000 1.057 63 G HN 0.743 nan 8.290 nan 0.000 0.570 64 D N -0.454 119.613 120.400 -0.556 0.000 2.449 64 D HA 0.154 4.799 4.640 0.009 0.000 0.236 64 D C 1.041 176.993 176.300 -0.580 0.000 1.149 64 D CA -0.032 53.551 54.000 -0.693 0.000 0.878 64 D CB 1.262 41.458 40.800 -1.007 0.000 1.198 64 D HN 0.030 nan 8.370 nan 0.000 0.446 65 I N 0.310 120.645 120.570 -0.391 0.000 4.033 65 I HA -0.034 4.141 4.170 0.009 0.000 0.296 65 I C 0.387 176.490 176.117 -0.023 0.000 1.210 65 I CA 0.222 61.433 61.300 -0.148 0.000 1.341 65 I CB -0.642 37.350 38.000 -0.012 0.000 1.369 65 I HN 0.458 nan 8.210 nan 0.000 0.453 66 H N 2.046 121.058 119.070 -0.097 0.000 2.604 66 H HA -0.164 4.397 4.556 0.009 0.000 0.321 66 H C 1.525 176.890 175.328 0.062 0.000 1.132 66 H CA 0.884 56.914 56.048 -0.030 0.000 1.129 66 H CB -1.567 28.243 29.762 0.079 0.000 1.526 66 H HN 0.646 nan 8.280 nan 0.000 0.415 67 G N 0.885 109.773 108.800 0.146 0.000 2.187 67 G HA2 -0.364 3.601 3.960 0.009 0.000 0.261 67 G HA3 -0.364 3.601 3.960 0.009 0.000 0.261 67 G C 0.444 175.474 174.900 0.218 0.000 1.000 67 G CA 0.655 45.860 45.100 0.176 0.000 0.718 67 G HN 0.624 nan 8.290 nan 0.000 0.519 68 Q N -0.460 119.467 119.800 0.212 0.000 2.844 68 Q HA 0.350 4.695 4.340 0.009 0.000 0.235 68 Q C 1.096 177.236 176.000 0.234 0.000 1.336 68 Q CA -0.756 55.182 55.803 0.226 0.000 1.026 68 Q CB 0.104 28.963 28.738 0.201 0.000 1.513 68 Q HN 0.543 nan 8.270 nan 0.000 0.577 69 Y N 1.018 121.403 120.300 0.142 0.000 2.128 69 Y HA -0.315 4.240 4.550 0.008 0.000 0.284 69 Y C 0.941 176.826 175.900 -0.024 0.000 1.154 69 Y CA 1.778 59.907 58.100 0.048 0.000 1.149 69 Y CB 0.058 38.528 38.460 0.016 0.000 0.976 69 Y HN 0.487 nan 8.280 nan 0.000 0.505 70 Y N 0.125 120.403 120.300 -0.037 0.000 2.421 70 Y HA -0.170 4.386 4.550 0.009 0.000 0.292 70 Y C 2.212 178.053 175.900 -0.099 0.000 1.136 70 Y CA 1.397 59.427 58.100 -0.117 0.000 1.255 70 Y CB -0.336 38.129 38.460 0.009 0.000 0.991 70 Y HN 0.172 nan 8.280 nan 0.000 0.552 71 D N -0.462 119.986 120.400 0.080 0.000 2.162 71 D HA -0.113 4.532 4.640 0.009 0.000 0.203 71 D C 2.162 178.414 176.300 -0.080 0.000 0.967 71 D CA 0.633 54.653 54.000 0.032 0.000 0.840 71 D CB -0.284 40.565 40.800 0.083 0.000 0.972 71 D HN 0.270 nan 8.370 nan 0.000 0.482 72 L N 0.880 122.022 121.223 -0.136 0.000 2.046 72 L HA -0.109 4.236 4.340 0.009 0.000 0.208 72 L C 2.140 178.793 176.870 -0.361 0.000 1.077 72 L CA 1.391 56.078 54.840 -0.254 0.000 0.747 72 L CB -0.596 41.356 42.059 -0.178 0.000 0.896 72 L HN -0.021 nan 8.230 nan 0.000 0.432 73 L N -0.896 120.125 121.223 -0.337 0.000 2.042 73 L HA -0.198 4.147 4.340 0.009 0.000 0.210 73 L C 2.841 179.585 176.870 -0.209 0.000 1.076 73 L CA 1.033 55.746 54.840 -0.211 0.000 0.749 73 L CB -0.696 41.184 42.059 -0.298 0.000 0.893 73 L HN 0.250 nan 8.230 nan 0.000 0.432 74 R N 0.201 120.564 120.500 -0.228 0.000 2.091 74 R HA -0.129 4.216 4.340 0.009 0.000 0.238 74 R C 2.269 178.355 176.300 -0.356 0.000 1.136 74 R CA 1.276 57.167 56.100 -0.349 0.000 0.959 74 R CB -0.835 29.366 30.300 -0.166 0.000 0.856 74 R HN 0.390 nan 8.270 nan 0.000 0.437 75 L N -0.257 120.818 121.223 -0.247 0.000 2.013 75 L HA -0.233 4.112 4.340 0.009 0.000 0.212 75 L C 2.376 179.102 176.870 -0.240 0.000 1.073 75 L CA 1.539 56.247 54.840 -0.220 0.000 0.753 75 L CB -0.474 41.385 42.059 -0.334 0.000 0.890 75 L HN 0.065 nan 8.230 nan 0.000 0.432 76 F N 0.175 119.897 119.950 -0.381 0.000 2.206 76 F HA -0.143 4.388 4.527 0.008 0.000 0.298 76 F C 2.518 177.848 175.800 -0.784 0.000 1.090 76 F CA 0.973 58.526 58.000 -0.746 0.000 1.323 76 F CB -0.620 37.562 39.000 -1.364 0.000 1.028 76 F HN 0.115 nan 8.300 nan 0.000 0.492 77 E N -1.262 118.695 120.200 -0.405 0.000 2.106 77 E HA -0.203 4.152 4.350 0.009 0.000 0.192 77 E C 1.750 178.339 176.600 -0.018 0.000 0.984 77 E CA 1.340 57.659 56.400 -0.135 0.000 0.806 77 E CB -0.251 29.325 29.700 -0.206 0.000 0.750 77 E HN 0.396 nan 8.360 nan 0.000 0.458 78 Y N -0.700 119.624 120.300 0.040 0.000 2.476 78 Y HA 0.198 4.753 4.550 0.009 0.000 0.283 78 Y C 2.369 178.299 175.900 0.051 0.000 1.109 78 Y CA 0.642 58.771 58.100 0.048 0.000 1.246 78 Y CB -0.497 37.984 38.460 0.034 0.000 1.068 78 Y HN 0.031 nan 8.280 nan 0.000 0.552 79 G N -0.789 108.131 108.800 0.200 0.000 2.683 79 G HA2 0.376 4.341 3.960 0.009 0.000 0.213 79 G HA3 0.376 4.341 3.960 0.009 0.000 0.213 79 G C 0.437 175.448 174.900 0.186 0.000 1.142 79 G CA 0.457 45.669 45.100 0.185 0.000 0.793 79 G HN 0.563 nan 8.290 nan 0.000 0.534 80 G N -0.805 108.110 108.800 0.191 0.000 3.233 80 G HA2 -0.034 3.931 3.960 0.009 0.000 0.686 80 G HA3 -0.034 3.931 3.960 0.009 0.000 0.686 80 G C -0.474 174.549 174.900 0.204 0.000 1.153 80 G CA -1.002 44.210 45.100 0.187 0.000 0.853 80 G HN 0.214 nan 8.290 nan 0.000 0.582 81 F N 2.886 122.894 119.950 0.097 0.000 2.518 81 F HA 0.377 4.909 4.527 0.008 0.000 0.359 81 F C -1.039 174.622 175.800 -0.232 0.000 1.118 81 F CA -0.905 57.016 58.000 -0.133 0.000 1.287 81 F CB 0.747 39.660 39.000 -0.147 0.000 1.132 81 F HN 0.281 nan 8.300 nan 0.000 0.587 82 P HA -0.027 nan 4.420 nan 0.000 0.266 82 P C -2.085 174.838 177.300 -0.628 0.000 1.193 82 P CA -0.704 62.091 63.100 -0.509 0.000 0.770 82 P CB 0.148 31.312 31.700 -0.893 0.000 0.836 83 P HA 0.058 nan 4.420 nan 0.000 0.261 83 P C 0.983 178.146 177.300 -0.228 0.000 1.352 83 P CA 0.268 63.002 63.100 -0.610 0.000 0.891 83 P CB 0.125 31.415 31.700 -0.683 0.000 1.383 84 E N 0.690 120.809 120.200 -0.134 0.000 2.118 84 E HA -0.067 4.288 4.350 0.009 0.000 0.195 84 E C -0.035 176.543 176.600 -0.036 0.000 0.992 84 E CA 0.870 57.243 56.400 -0.045 0.000 0.804 84 E CB 0.071 29.780 29.700 0.016 0.000 0.741 84 E HN 0.093 nan 8.360 nan 0.000 0.458 85 S N 0.402 116.094 115.700 -0.014 0.000 2.566 85 S HA 0.372 4.848 4.470 0.009 0.000 0.298 85 S C -0.848 173.693 174.600 -0.098 0.000 1.083 85 S CA -1.030 57.103 58.200 -0.110 0.000 0.978 85 S CB 1.495 64.554 63.200 -0.236 0.000 1.073 85 S HN 0.178 nan 8.310 nan 0.000 0.491 86 N N 1.258 119.853 118.700 -0.175 0.000 2.479 86 N HA 0.395 5.140 4.740 0.009 0.000 0.285 86 N C -1.470 173.886 175.510 -0.258 0.000 1.075 86 N CA 0.002 53.018 53.050 -0.058 0.000 0.967 86 N CB 0.661 39.156 38.487 0.013 0.000 1.137 86 N HN 0.514 nan 8.380 nan 0.000 0.472 87 Y N 0.521 120.838 120.300 0.028 0.000 2.446 87 Y HA 0.480 5.035 4.550 0.008 0.000 0.345 87 Y C -0.267 175.549 175.900 -0.140 0.000 0.984 87 Y CA -1.064 56.954 58.100 -0.137 0.000 1.058 87 Y CB 1.901 40.274 38.460 -0.145 0.000 1.220 87 Y HN 0.321 nan 8.280 nan 0.000 0.455 88 L N 4.032 125.222 121.223 -0.055 0.000 2.372 88 L HA 0.642 4.988 4.340 0.009 0.000 0.274 88 L C -1.982 174.806 176.870 -0.136 0.000 0.988 88 L CA -0.542 54.298 54.840 -0.001 0.000 0.833 88 L CB 0.354 42.401 42.059 -0.019 0.000 1.236 88 L HN 0.386 nan 8.230 nan 0.000 0.410 89 F N 4.848 124.802 119.950 0.006 0.000 2.422 89 F HA 0.441 4.973 4.527 0.008 0.000 0.333 89 F C 0.827 176.673 175.800 0.076 0.000 1.095 89 F CA -0.495 57.549 58.000 0.074 0.000 1.038 89 F CB 1.528 40.654 39.000 0.210 0.000 1.156 89 F HN 0.360 nan 8.300 nan 0.000 0.483 90 L N 2.541 123.854 121.223 0.150 0.000 2.700 90 L HA 0.448 4.793 4.340 0.009 0.000 0.234 90 L C 0.736 177.572 176.870 -0.057 0.000 1.156 90 L CA 0.026 54.889 54.840 0.038 0.000 0.946 90 L CB -0.758 41.303 42.059 0.003 0.000 1.216 90 L HN 0.910 nan 8.230 nan 0.000 0.493 91 G N -0.508 108.084 108.800 -0.348 0.000 2.498 91 G HA2 -0.105 3.861 3.960 0.009 0.000 0.651 91 G HA3 -0.105 3.861 3.960 0.009 0.000 0.651 91 G C -0.809 173.294 174.900 -1.329 0.000 1.284 91 G CA -0.721 43.749 45.100 -1.049 0.000 0.950 91 G HN 0.137 nan 8.290 nan 0.000 0.511 92 D N -1.497 118.076 120.400 -1.379 0.000 2.828 92 D HA -0.146 4.500 4.640 0.009 0.000 0.241 92 D C 0.732 176.369 176.300 -1.106 0.000 1.142 92 D CA 1.637 54.940 54.000 -1.162 0.000 0.755 92 D CB -1.193 38.986 40.800 -1.035 0.000 1.014 92 D HN 0.660 nan 8.370 nan 0.000 0.420 93 Y N -1.322 118.659 120.300 -0.530 0.000 2.397 93 Y HA 0.122 4.677 4.550 0.008 0.000 0.292 93 Y C 1.764 177.471 175.900 -0.322 0.000 1.115 93 Y CA 0.510 58.379 58.100 -0.385 0.000 1.208 93 Y CB 0.042 38.306 38.460 -0.327 0.000 1.046 93 Y HN 0.249 nan 8.280 nan 0.000 0.552 94 V N -3.029 116.722 119.914 -0.272 0.000 3.177 94 V HA 0.650 4.775 4.120 0.009 0.000 0.319 94 V C -0.740 175.384 176.094 0.049 0.000 1.125 94 V CA -1.321 60.855 62.300 -0.205 0.000 1.029 94 V CB 1.772 33.175 31.823 -0.700 0.000 1.119 94 V HN 0.182 nan 8.190 nan 0.000 0.452 95 D N 0.047 120.567 120.400 0.199 0.000 10.694 95 D HA -0.093 4.552 4.640 0.009 0.000 0.343 95 D C 0.833 177.260 176.300 0.211 0.000 3.140 95 D CA 0.694 54.871 54.000 0.296 0.000 2.670 95 D CB -0.208 40.816 40.800 0.373 0.000 1.232 95 D HN 1.033 nan 8.370 nan 0.000 0.946 96 R N -1.583 119.018 120.500 0.168 0.000 1.706 96 R HA -0.228 4.117 4.340 0.009 0.000 0.091 96 R C 1.136 177.493 176.300 0.095 0.000 0.932 96 R CA 2.247 58.388 56.100 0.068 0.000 1.944 96 R CB -1.833 28.390 30.300 -0.128 0.000 0.506 96 R HN 0.625 nan 8.270 nan 0.000 0.707 97 G N 0.329 109.219 108.800 0.149 0.000 2.616 97 G HA2 0.324 4.289 3.960 0.009 0.000 0.268 97 G HA3 0.324 4.289 3.960 0.009 0.000 0.268 97 G C 0.469 175.462 174.900 0.156 0.000 1.213 97 G CA -0.116 45.078 45.100 0.157 0.000 0.926 97 G HN 0.191 nan 8.290 nan 0.000 0.523 98 K N -0.996 119.493 120.400 0.149 0.000 2.379 98 K HA 0.072 4.398 4.320 0.009 0.000 0.194 98 K C 1.014 177.704 176.600 0.150 0.000 1.031 98 K CA 0.556 56.924 56.287 0.135 0.000 1.037 98 K CB 0.398 32.966 32.500 0.113 0.000 0.824 98 K HN 0.412 nan 8.250 nan 0.000 0.516 99 Q N -0.240 119.666 119.800 0.176 0.000 2.470 99 Q HA 0.213 4.558 4.340 0.009 0.000 0.389 99 Q C 0.109 176.193 176.000 0.140 0.000 0.888 99 Q CA -0.218 55.677 55.803 0.153 0.000 1.106 99 Q CB 1.398 30.246 28.738 0.184 0.000 1.368 99 Q HN 0.042 nan 8.270 nan 0.000 0.403 100 S N 0.248 116.058 115.700 0.183 0.000 2.382 100 S HA -0.134 4.341 4.470 0.009 0.000 0.228 100 S C 1.699 176.394 174.600 0.159 0.000 1.027 100 S CA 1.054 59.360 58.200 0.176 0.000 0.991 100 S CB 0.074 63.443 63.200 0.282 0.000 0.823 100 S HN 0.470 nan 8.310 nan 0.000 0.469 101 L N 0.946 122.290 121.223 0.200 0.000 1.994 101 L HA -0.158 4.187 4.340 0.009 0.000 0.208 101 L C 2.564 179.447 176.870 0.022 0.000 1.071 101 L CA 1.353 56.290 54.840 0.162 0.000 0.745 101 L CB -0.508 41.661 42.059 0.183 0.000 0.892 101 L HN 0.201 nan 8.230 nan 0.000 0.431 102 E N -0.593 119.517 120.200 -0.150 0.000 2.077 102 E HA -0.175 4.180 4.350 0.009 0.000 0.193 102 E C 2.114 178.486 176.600 -0.380 0.000 0.989 102 E CA 1.772 57.867 56.400 -0.509 0.000 0.800 102 E CB -0.306 28.676 29.700 -1.196 0.000 0.746 102 E HN 0.361 nan 8.360 nan 0.000 0.452 103 T N 0.755 115.246 114.554 -0.105 0.000 2.643 103 T HA -0.163 4.192 4.350 0.009 0.000 0.264 103 T C 1.853 176.582 174.700 0.049 0.000 1.045 103 T CA 1.236 63.428 62.100 0.153 0.000 1.155 103 T CB -0.331 68.634 68.868 0.161 0.000 0.863 103 T HN 0.062 nan 8.240 nan 0.000 0.420 104 I N 0.789 121.376 120.570 0.028 0.000 2.315 104 I HA -0.101 4.074 4.170 0.009 0.000 0.248 104 I C 2.409 178.579 176.117 0.088 0.000 1.117 104 I CA 0.733 62.059 61.300 0.043 0.000 1.404 104 I CB -0.601 37.468 38.000 0.114 0.000 1.071 104 I HN 0.316 nan 8.210 nan 0.000 0.419 105 C N -0.185 119.170 119.300 0.091 0.000 2.413 105 C HA -0.144 4.321 4.460 0.009 0.000 0.276 105 C C 2.677 177.625 174.990 -0.069 0.000 1.236 105 C CA 0.915 59.952 59.018 0.032 0.000 1.735 105 C CB -1.368 26.375 27.740 0.006 0.000 2.031 105 C HN 0.607 nan 8.230 nan 0.000 0.474 106 L N 0.609 121.793 121.223 -0.065 0.000 2.017 106 L HA -0.101 4.244 4.340 0.009 0.000 0.208 106 L C 2.322 179.069 176.870 -0.206 0.000 1.073 106 L CA 1.810 56.561 54.840 -0.149 0.000 0.745 106 L CB -0.720 41.391 42.059 0.087 0.000 0.894 106 L HN 0.313 nan 8.230 nan 0.000 0.432 107 L N -1.450 119.737 121.223 -0.059 0.000 2.046 107 L HA -0.239 4.106 4.340 0.009 0.000 0.208 107 L C 2.490 179.352 176.870 -0.013 0.000 1.077 107 L CA 1.216 56.047 54.840 -0.015 0.000 0.747 107 L CB -0.557 41.370 42.059 -0.220 0.000 0.896 107 L HN 0.295 nan 8.230 nan 0.000 0.432 108 L N -0.579 120.628 121.223 -0.027 0.000 2.093 108 L HA -0.171 4.175 4.340 0.009 0.000 0.208 108 L C 2.900 179.690 176.870 -0.135 0.000 1.085 108 L CA 1.012 55.844 54.840 -0.013 0.000 0.755 108 L CB -0.744 41.334 42.059 0.032 0.000 0.904 108 L HN 0.241 nan 8.230 nan 0.000 0.435 109 A N -0.452 122.241 122.820 -0.210 0.000 1.883 109 A HA -0.253 4.072 4.320 0.009 0.000 0.217 109 A C 2.062 179.455 177.584 -0.318 0.000 1.186 109 A CA 1.599 53.461 52.037 -0.291 0.000 0.624 109 A CB -0.875 17.904 19.000 -0.368 0.000 0.822 109 A HN 0.341 nan 8.150 nan 0.000 0.444 110 Y N -0.004 120.036 120.300 -0.434 0.000 2.274 110 Y HA -0.130 4.425 4.550 0.008 0.000 0.290 110 Y C 2.349 177.890 175.900 -0.599 0.000 1.145 110 Y CA 1.523 59.216 58.100 -0.678 0.000 1.203 110 Y CB -0.461 37.185 38.460 -1.356 0.000 0.984 110 Y HN 0.380 nan 8.280 nan 0.000 0.533 111 K N 0.728 120.997 120.400 -0.219 0.000 2.057 111 K HA -0.086 4.240 4.320 0.009 0.000 0.206 111 K C 1.770 178.298 176.600 -0.120 0.000 1.050 111 K CA 1.433 57.732 56.287 0.020 0.000 0.935 111 K CB -0.624 31.956 32.500 0.133 0.000 0.715 111 K HN 0.307 nan 8.250 nan 0.000 0.439 112 I N 0.263 120.716 120.570 -0.195 0.000 2.286 112 I HA -0.192 3.983 4.170 0.009 0.000 0.245 112 I C 2.215 178.182 176.117 -0.250 0.000 1.104 112 I CA 1.081 62.249 61.300 -0.220 0.000 1.397 112 I CB -0.206 37.661 38.000 -0.222 0.000 1.072 112 I HN 0.129 nan 8.210 nan 0.000 0.417 113 K N 1.044 121.239 120.400 -0.341 0.000 2.057 113 K HA -0.126 4.199 4.320 0.009 0.000 0.206 113 K C 0.024 176.182 176.600 -0.737 0.000 1.050 113 K CA 1.557 57.483 56.287 -0.601 0.000 0.935 113 K CB -0.044 31.981 32.500 -0.792 0.000 0.715 113 K HN 0.276 nan 8.250 nan 0.000 0.439 114 Y N 0.077 120.330 120.300 -0.079 0.000 2.562 114 Y HA 0.308 4.864 4.550 0.009 0.000 0.363 114 Y C -2.077 173.783 175.900 -0.067 0.000 0.991 114 Y CA -2.561 55.508 58.100 -0.053 0.000 1.121 114 Y CB 1.163 39.600 38.460 -0.038 0.000 1.159 114 Y HN 0.115 nan 8.280 nan 0.000 0.651 115 P HA -0.142 nan 4.420 nan 0.000 0.222 115 P C 0.678 177.889 177.300 -0.150 0.000 1.147 115 P CA 1.500 64.551 63.100 -0.082 0.000 0.790 115 P CB 0.639 32.305 31.700 -0.058 0.000 0.780 116 E N -0.806 119.383 120.200 -0.019 0.000 2.481 116 E HA 0.080 4.435 4.350 0.009 0.000 0.198 116 E C 0.432 177.130 176.600 0.163 0.000 1.027 116 E CA 0.230 56.698 56.400 0.114 0.000 0.900 116 E CB -0.154 29.641 29.700 0.158 0.000 0.993 116 E HN 0.393 nan 8.360 nan 0.000 0.482 117 N N -0.529 118.187 118.700 0.026 0.000 2.160 117 N HA 0.141 4.887 4.740 0.009 0.000 0.226 117 N C -1.037 174.574 175.510 0.169 0.000 1.256 117 N CA -0.076 53.068 53.050 0.158 0.000 0.890 117 N CB 0.948 39.513 38.487 0.131 0.000 1.116 117 N HN -0.086 nan 8.380 nan 0.000 0.517 118 F N 0.699 120.421 119.950 -0.379 0.000 2.607 118 F HA 0.494 5.025 4.527 0.007 0.000 0.322 118 F C -1.846 173.670 175.800 -0.473 0.000 1.176 118 F CA -0.901 57.019 58.000 -0.134 0.000 0.977 118 F CB 0.965 39.989 39.000 0.041 0.000 1.242 118 F HN -0.252 nan 8.300 nan 0.000 0.465 119 F N 5.932 125.855 119.950 -0.044 0.000 2.578 119 F HA 0.688 5.218 4.527 0.006 0.000 0.311 119 F C -1.207 174.643 175.800 0.082 0.000 1.094 119 F CA -0.894 57.167 58.000 0.101 0.000 0.923 119 F CB 2.159 41.205 39.000 0.077 0.000 1.230 119 F HN 0.150 nan 8.300 nan 0.000 0.450 120 L N 4.264 125.694 121.223 0.344 0.000 2.381 120 L HA 0.582 4.927 4.340 0.009 0.000 0.274 120 L C -0.858 176.124 176.870 0.187 0.000 0.988 120 L CA -0.621 54.379 54.840 0.267 0.000 0.824 120 L CB 1.850 44.001 42.059 0.153 0.000 1.263 120 L HN 0.498 nan 8.230 nan 0.000 0.410 121 L N 2.283 123.623 121.223 0.194 0.000 2.387 121 L HA 0.540 4.885 4.340 0.009 0.000 0.266 121 L C 0.368 177.225 176.870 -0.021 0.000 1.059 121 L CA -0.745 54.119 54.840 0.040 0.000 0.801 121 L CB 1.235 43.289 42.059 -0.009 0.000 1.223 121 L HN 0.560 nan 8.230 nan 0.000 0.456 122 R N 0.204 120.632 120.500 -0.120 0.000 2.298 122 R HA 0.368 4.713 4.340 0.009 0.000 0.310 122 R C -0.048 176.043 176.300 -0.347 0.000 1.068 122 R CA -0.123 55.848 56.100 -0.215 0.000 0.957 122 R CB 0.913 31.117 30.300 -0.159 0.000 1.003 122 R HN 0.827 nan 8.270 nan 0.000 0.454 123 G N 1.711 110.142 108.800 -0.616 0.000 2.522 123 G HA2 -0.017 3.948 3.960 0.009 0.000 0.304 123 G HA3 -0.017 3.948 3.960 0.009 0.000 0.304 123 G C 0.661 175.140 174.900 -0.702 0.000 1.210 123 G CA -0.702 43.790 45.100 -1.013 0.000 0.960 123 G HN 0.846 nan 8.290 nan 0.000 0.497 124 N N -0.834 117.405 118.700 -0.768 0.000 2.443 124 N HA -0.153 4.592 4.740 0.009 0.000 0.184 124 N C 1.037 176.272 175.510 -0.458 0.000 1.037 124 N CA 1.122 53.772 53.050 -0.667 0.000 0.896 124 N CB -0.288 37.325 38.487 -1.457 0.000 0.959 124 N HN 0.663 nan 8.380 nan 0.000 0.442 125 H N -0.111 118.703 119.070 -0.426 0.000 2.551 125 H HA 0.146 4.707 4.556 0.008 0.000 0.266 125 H C 0.079 175.241 175.328 -0.276 0.000 0.964 125 H CA 0.178 56.090 56.048 -0.228 0.000 1.180 125 H CB 0.485 30.154 29.762 -0.155 0.000 1.408 125 H HN 0.273 nan 8.280 nan 0.000 0.563 126 E N 0.934 120.912 120.200 -0.370 0.000 2.515 126 E HA 0.126 4.481 4.350 0.009 0.000 0.315 126 E C -0.857 175.692 176.600 -0.085 0.000 1.523 126 E CA -0.023 56.059 56.400 -0.531 0.000 1.704 126 E CB -0.387 28.880 29.700 -0.722 0.000 1.395 126 E HN 0.215 nan 8.360 nan 0.000 0.490 127 C N -0.227 119.125 119.300 0.086 0.000 2.752 127 C HA 0.498 4.963 4.460 0.009 0.000 0.360 127 C C 1.616 176.764 174.990 0.263 0.000 1.081 127 C CA -0.887 58.229 59.018 0.163 0.000 1.272 127 C CB 1.225 29.038 27.740 0.123 0.000 1.754 127 C HN 0.548 nan 8.230 nan 0.000 0.483 128 A N 2.051 125.019 122.820 0.247 0.000 1.908 128 A HA -0.107 4.218 4.320 0.009 0.000 0.218 128 A C 2.133 179.982 177.584 0.443 0.000 1.181 128 A CA 2.472 54.705 52.037 0.327 0.000 0.627 128 A CB -0.448 18.598 19.000 0.077 0.000 0.818 128 A HN 0.834 nan 8.150 nan 0.000 0.445 129 S N -0.489 115.386 115.700 0.291 0.000 2.447 129 S HA -0.049 4.426 4.470 0.009 0.000 0.233 129 S C 1.626 176.381 174.600 0.258 0.000 1.006 129 S CA 1.122 59.469 58.200 0.245 0.000 0.957 129 S CB -0.219 63.086 63.200 0.174 0.000 0.773 129 S HN 0.480 nan 8.310 nan 0.000 0.507 130 I N 2.375 123.120 120.570 0.291 0.000 2.512 130 I HA 0.013 4.188 4.170 0.009 0.000 0.247 130 I C 1.901 178.266 176.117 0.413 0.000 1.094 130 I CA 1.010 62.494 61.300 0.307 0.000 1.427 130 I CB -1.586 36.481 38.000 0.111 0.000 1.149 130 I HN 0.352 nan 8.210 nan 0.000 0.438 131 N N 1.363 120.338 118.700 0.459 0.000 2.515 131 N HA -0.191 4.554 4.740 0.009 0.000 0.185 131 N C 1.668 177.544 175.510 0.610 0.000 1.109 131 N CA 0.598 54.011 53.050 0.606 0.000 0.903 131 N CB -0.463 38.421 38.487 0.662 0.000 0.969 131 N HN 0.047 nan 8.380 nan 0.000 0.450 132 R N 1.290 122.093 120.500 0.505 0.000 2.103 132 R HA -0.033 4.312 4.340 0.009 0.000 0.242 132 R C 1.793 178.082 176.300 -0.017 0.000 1.142 132 R CA 1.881 58.038 56.100 0.095 0.000 0.960 132 R CB -0.495 29.822 30.300 0.027 0.000 0.858 132 R HN 0.679 nan 8.270 nan 0.000 0.439 133 I N -4.363 116.231 120.570 0.040 0.000 4.035 133 I HA 0.184 4.359 4.170 0.009 0.000 0.321 133 I C 0.390 176.368 176.117 -0.233 0.000 1.289 133 I CA 0.103 61.312 61.300 -0.151 0.000 1.236 133 I CB 0.148 37.993 38.000 -0.259 0.000 1.076 133 I HN -0.085 nan 8.210 nan 0.000 0.418 134 Y N 2.250 122.672 120.300 0.204 0.000 2.524 134 Y HA 0.520 5.074 4.550 0.008 0.000 0.266 134 Y C 1.705 177.735 175.900 0.218 0.000 1.180 134 Y CA 0.387 58.621 58.100 0.224 0.000 1.244 134 Y CB 0.897 39.554 38.460 0.330 0.000 1.125 134 Y HN 0.423 nan 8.280 nan 0.000 0.524 135 G N -1.154 107.826 108.800 0.299 0.000 2.617 135 G HA2 -0.306 3.660 3.960 0.009 0.000 0.197 135 G HA3 -0.306 3.660 3.960 0.009 0.000 0.197 135 G C 0.965 176.045 174.900 0.300 0.000 1.017 135 G CA 0.121 45.374 45.100 0.255 0.000 0.713 135 G HN 0.229 nan 8.290 nan 0.000 0.481 136 F N 1.281 121.364 119.950 0.222 0.000 2.113 136 F HA 0.126 4.657 4.527 0.007 0.000 0.297 136 F C 2.248 178.141 175.800 0.156 0.000 1.103 136 F CA 1.862 59.990 58.000 0.214 0.000 1.248 136 F CB -0.605 38.588 39.000 0.321 0.000 0.999 136 F HN 0.293 nan 8.300 nan 0.000 0.475 137 Y N 1.398 121.624 120.300 -0.123 0.000 2.081 137 Y HA -0.324 4.231 4.550 0.008 0.000 0.280 137 Y C 2.319 177.994 175.900 -0.375 0.000 1.163 137 Y CA 2.323 60.033 58.100 -0.651 0.000 1.135 137 Y CB -0.768 37.142 38.460 -0.916 0.000 0.970 137 Y HN 0.082 nan 8.280 nan 0.000 0.498 138 D N 0.247 120.601 120.400 -0.078 0.000 2.104 138 D HA -0.201 4.444 4.640 0.009 0.000 0.194 138 D C 2.017 178.227 176.300 -0.149 0.000 0.994 138 D CA 1.842 55.783 54.000 -0.098 0.000 0.830 138 D CB -0.371 40.447 40.800 0.031 0.000 0.959 138 D HN 0.607 nan 8.370 nan 0.000 0.452 139 E N 0.032 120.179 120.200 -0.088 0.000 2.058 139 E HA -0.168 4.187 4.350 0.009 0.000 0.194 139 E C 2.412 178.943 176.600 -0.115 0.000 0.997 139 E CA 1.005 57.370 56.400 -0.059 0.000 0.801 139 E CB -0.129 29.590 29.700 0.032 0.000 0.746 139 E HN 0.277 nan 8.360 nan 0.000 0.450 140 C N 0.986 120.126 119.300 -0.267 0.000 2.413 140 C HA -0.134 4.331 4.460 0.009 0.000 0.277 140 C C 2.667 177.563 174.990 -0.156 0.000 1.228 140 C CA 0.776 59.686 59.018 -0.180 0.000 1.731 140 C CB -0.727 26.846 27.740 -0.278 0.000 2.042 140 C HN 0.435 nan 8.230 nan 0.000 0.468 141 K N 0.697 120.868 120.400 -0.383 0.000 2.063 141 K HA -0.206 4.119 4.320 0.009 0.000 0.208 141 K C 2.402 178.887 176.600 -0.191 0.000 1.048 141 K CA 1.457 57.534 56.287 -0.350 0.000 0.928 141 K CB -0.306 31.851 32.500 -0.573 0.000 0.713 141 K HN 0.428 nan 8.250 nan 0.000 0.442 142 R N 0.306 120.706 120.500 -0.166 0.000 2.066 142 R HA -0.072 4.273 4.340 0.009 0.000 0.232 142 R C 2.127 178.343 176.300 -0.140 0.000 1.131 142 R CA 1.530 57.558 56.100 -0.120 0.000 0.955 142 R CB 0.059 30.307 30.300 -0.087 0.000 0.851 142 R HN 0.149 nan 8.270 nan 0.000 0.432 143 R N -2.068 118.340 120.500 -0.152 0.000 2.223 143 R HA 0.095 4.440 4.340 0.009 0.000 0.198 143 R C 0.404 176.278 176.300 -0.711 0.000 0.984 143 R CA 0.604 56.503 56.100 -0.335 0.000 1.018 143 R CB 0.424 30.597 30.300 -0.212 0.000 0.945 143 R HN 0.203 nan 8.270 nan 0.000 0.479 144 Y N -0.579 119.683 120.300 -0.064 0.000 2.380 144 Y HA 0.242 4.798 4.550 0.011 0.000 0.135 144 Y C -0.261 175.602 175.900 -0.061 0.000 1.656 144 Y CA -0.855 57.218 58.100 -0.045 0.000 1.574 144 Y CB 0.241 38.691 38.460 -0.015 0.000 1.137 144 Y HN -0.054 nan 8.280 nan 0.000 0.310 145 N N -1.359 117.424 118.700 0.137 0.000 2.825 145 N HA 0.279 5.024 4.740 0.009 0.000 0.253 145 N C -0.629 174.895 175.510 0.023 0.000 1.426 145 N CA -0.609 52.460 53.050 0.031 0.000 0.851 145 N CB 0.534 39.046 38.487 0.042 0.000 1.470 145 N HN 0.305 nan 8.380 nan 0.000 0.517 146 I N -0.028 120.541 120.570 -0.002 0.000 2.394 146 I HA -0.121 4.055 4.170 0.009 0.000 0.251 146 I C 1.977 178.220 176.117 0.210 0.000 1.136 146 I CA 0.985 62.325 61.300 0.067 0.000 1.425 146 I CB -0.188 37.872 38.000 0.099 0.000 1.079 146 I HN 0.561 nan 8.210 nan 0.000 0.425 147 K N 0.288 120.767 120.400 0.132 0.000 2.147 147 K HA -0.191 4.134 4.320 0.009 0.000 0.205 147 K C 2.067 178.717 176.600 0.083 0.000 1.049 147 K CA 1.142 57.493 56.287 0.107 0.000 0.936 147 K CB -0.130 32.404 32.500 0.057 0.000 0.722 147 K HN 0.144 nan 8.250 nan 0.000 0.446 148 L N 0.059 121.333 121.223 0.085 0.000 2.056 148 L HA -0.148 4.197 4.340 0.009 0.000 0.207 148 L C 1.924 178.892 176.870 0.163 0.000 1.078 148 L CA 1.561 56.427 54.840 0.043 0.000 0.749 148 L CB -0.553 41.523 42.059 0.028 0.000 0.901 148 L HN 0.301 nan 8.230 nan 0.000 0.433 149 W N 0.789 122.120 121.300 0.051 0.000 2.342 149 W HA -0.252 4.417 4.660 0.015 0.000 0.297 149 W C 2.340 178.954 176.519 0.159 0.000 1.213 149 W CA 2.126 59.532 57.345 0.101 0.000 1.251 149 W CB -0.084 29.384 29.460 0.013 0.000 1.136 149 W HN 0.036 nan 8.180 nan 0.000 0.526 150 K N -0.832 119.594 120.400 0.043 0.000 2.155 150 K HA -0.091 4.235 4.320 0.009 0.000 0.203 150 K C 1.991 178.481 176.600 -0.184 0.000 1.052 150 K CA 1.720 57.903 56.287 -0.174 0.000 0.948 150 K CB -0.438 32.063 32.500 0.001 0.000 0.728 150 K HN 0.048 nan 8.250 nan 0.000 0.448 151 T N 0.907 115.375 114.554 -0.143 0.000 2.708 151 T HA -0.111 4.244 4.350 0.009 0.000 0.266 151 T C 1.445 175.944 174.700 -0.335 0.000 1.037 151 T CA 1.227 63.188 62.100 -0.231 0.000 1.146 151 T CB -0.284 68.423 68.868 -0.268 0.000 0.865 151 T HN 0.066 nan 8.240 nan 0.000 0.435 152 F N 1.871 121.627 119.950 -0.322 0.000 2.126 152 F HA -0.161 4.372 4.527 0.011 0.000 0.299 152 F C 2.825 178.148 175.800 -0.795 0.000 1.096 152 F CA 1.233 58.878 58.000 -0.591 0.000 1.255 152 F CB -1.297 37.462 39.000 -0.401 0.000 0.997 152 F HN 0.117 nan 8.300 nan 0.000 0.479 153 T N -0.496 113.834 114.554 -0.375 0.000 2.684 153 T HA -0.218 4.137 4.350 0.009 0.000 0.267 153 T C 1.510 176.130 174.700 -0.133 0.000 1.036 153 T CA 1.705 63.651 62.100 -0.258 0.000 1.148 153 T CB -0.476 68.164 68.868 -0.380 0.000 0.863 153 T HN 0.169 nan 8.240 nan 0.000 0.436 154 D N 0.423 120.735 120.400 -0.147 0.000 2.133 154 D HA -0.131 4.514 4.640 0.009 0.000 0.192 154 D C 2.356 178.644 176.300 -0.021 0.000 1.001 154 D CA 1.050 55.005 54.000 -0.074 0.000 0.844 154 D CB -0.859 39.886 40.800 -0.091 0.000 0.944 154 D HN 0.395 nan 8.370 nan 0.000 0.447 155 C N 0.227 119.488 119.300 -0.065 0.000 2.436 155 C HA -0.168 4.297 4.460 0.009 0.000 0.277 155 C C 2.657 177.785 174.990 0.230 0.000 1.241 155 C CA 0.310 59.370 59.018 0.069 0.000 1.721 155 C CB -1.466 26.260 27.740 -0.023 0.000 2.043 155 C HN 0.163 nan 8.230 nan 0.000 0.472 156 F N 1.768 121.783 119.950 0.109 0.000 2.216 156 F HA -0.023 4.509 4.527 0.008 0.000 0.300 156 F C 2.168 177.964 175.800 -0.006 0.000 1.085 156 F CA 1.309 59.337 58.000 0.045 0.000 1.326 156 F CB -1.403 37.630 39.000 0.056 0.000 1.027 156 F HN 0.316 nan 8.300 nan 0.000 0.497 157 N N -0.993 117.825 118.700 0.198 0.000 2.520 157 N HA -0.106 4.639 4.740 0.009 0.000 0.185 157 N C 1.272 176.831 175.510 0.082 0.000 1.068 157 N CA 0.762 53.878 53.050 0.110 0.000 0.911 157 N CB -0.420 38.111 38.487 0.073 0.000 0.961 157 N HN 0.195 nan 8.380 nan 0.000 0.446 158 C N -0.012 119.347 119.300 0.098 0.000 2.974 158 C HA 0.370 4.835 4.460 0.009 0.000 0.282 158 C C 0.855 175.832 174.990 -0.022 0.000 1.292 158 C CA -1.013 58.062 59.018 0.096 0.000 1.710 158 C CB -1.041 26.815 27.740 0.193 0.000 2.036 158 C HN 0.241 nan 8.230 nan 0.000 0.629 159 L N 3.763 124.876 121.223 -0.182 0.000 2.456 159 L HA 0.202 4.547 4.340 0.009 0.000 0.272 159 L C -1.629 175.123 176.870 -0.198 0.000 1.189 159 L CA -0.893 53.676 54.840 -0.451 0.000 0.846 159 L CB 0.399 42.244 42.059 -0.356 0.000 1.111 159 L HN 0.026 nan 8.230 nan 0.000 0.475 160 P HA 0.009 nan 4.420 nan 0.000 0.272 160 P C 0.167 177.436 177.300 -0.052 0.000 1.240 160 P CA -0.179 62.898 63.100 -0.038 0.000 0.791 160 P CB 1.207 32.923 31.700 0.028 0.000 0.978 161 I N -0.955 119.597 120.570 -0.030 0.000 3.790 161 I HA 0.288 4.463 4.170 0.009 0.000 0.305 161 I C 1.144 177.221 176.117 -0.067 0.000 1.253 161 I CA 0.217 61.497 61.300 -0.034 0.000 1.355 161 I CB -0.586 37.418 38.000 0.006 0.000 1.137 161 I HN 0.378 nan 8.210 nan 0.000 0.435 162 A N 0.405 123.169 122.820 -0.094 0.000 2.610 162 A HA 0.880 5.205 4.320 0.009 0.000 0.291 162 A C -1.476 175.975 177.584 -0.223 0.000 1.086 162 A CA -0.059 51.839 52.037 -0.233 0.000 0.677 162 A CB 1.513 20.356 19.000 -0.261 0.000 1.278 162 A HN 0.100 nan 8.150 nan 0.000 0.414 163 A N 0.127 122.739 122.820 -0.345 0.000 2.498 163 A HA 0.818 5.144 4.320 0.009 0.000 0.298 163 A C -1.270 176.165 177.584 -0.249 0.000 1.075 163 A CA -0.367 51.523 52.037 -0.245 0.000 0.714 163 A CB 0.977 19.845 19.000 -0.220 0.000 1.299 163 A HN 0.881 nan 8.150 nan 0.000 0.407 164 I N 1.693 122.189 120.570 -0.124 0.000 2.418 164 I HA 0.375 4.550 4.170 0.009 0.000 0.287 164 I C -0.802 175.276 176.117 -0.064 0.000 1.008 164 I CA -0.894 60.384 61.300 -0.035 0.000 1.104 164 I CB 2.048 40.084 38.000 0.060 0.000 1.264 164 I HN 0.327 nan 8.210 nan 0.000 0.438 165 V N 5.354 125.237 119.914 -0.052 0.000 2.383 165 V HA 0.163 4.289 4.120 0.009 0.000 0.275 165 V C 0.377 176.451 176.094 -0.033 0.000 1.036 165 V CA -0.475 61.787 62.300 -0.065 0.000 0.889 165 V CB 0.940 32.719 31.823 -0.072 0.000 0.985 165 V HN 0.841 nan 8.190 nan 0.000 0.459 166 D N 3.828 124.204 120.400 -0.039 0.000 2.733 166 D HA -0.230 4.416 4.640 0.009 0.000 0.232 166 D C 0.916 177.211 176.300 -0.009 0.000 1.161 166 D CA 1.239 55.225 54.000 -0.024 0.000 0.653 166 D CB -0.481 40.304 40.800 -0.024 0.000 1.052 166 D HN 1.019 nan 8.370 nan 0.000 0.424 167 E N -2.256 117.943 120.200 -0.002 0.000 3.370 167 E HA -0.308 4.048 4.350 0.009 0.000 0.291 167 E C 1.088 177.703 176.600 0.024 0.000 0.916 167 E CA 1.138 57.544 56.400 0.011 0.000 0.981 167 E CB -0.322 29.379 29.700 0.002 0.000 1.498 167 E HN 0.349 nan 8.360 nan 0.000 0.452 168 K N -0.746 119.673 120.400 0.033 0.000 2.511 168 K HA 0.299 4.625 4.320 0.009 0.000 0.209 168 K C 0.544 177.196 176.600 0.086 0.000 1.301 168 K CA 0.309 56.625 56.287 0.048 0.000 0.967 168 K CB 1.101 33.619 32.500 0.030 0.000 1.109 168 K HN 0.118 nan 8.250 nan 0.000 0.561 169 I N 1.696 122.314 120.570 0.080 0.000 2.355 169 I HA 0.262 4.437 4.170 0.009 0.000 0.288 169 I C -0.759 175.442 176.117 0.141 0.000 0.999 169 I CA -1.008 60.357 61.300 0.108 0.000 1.163 169 I CB 0.989 39.017 38.000 0.046 0.000 1.316 169 I HN -0.174 nan 8.210 nan 0.000 0.454 170 F N 7.128 127.128 119.950 0.084 0.000 2.411 170 F HA 0.459 4.991 4.527 0.008 0.000 0.355 170 F C -0.154 175.687 175.800 0.068 0.000 1.117 170 F CA -0.424 57.633 58.000 0.095 0.000 1.139 170 F CB 0.494 39.623 39.000 0.215 0.000 1.120 170 F HN 0.411 nan 8.300 nan 0.000 0.493 171 C N 5.504 124.456 119.300 -0.580 0.000 2.417 171 C HA 0.804 5.269 4.460 0.009 0.000 0.324 171 C C -0.374 174.280 174.990 -0.560 0.000 1.240 171 C CA -1.041 57.740 59.018 -0.395 0.000 1.632 171 C CB -0.277 27.323 27.740 -0.233 0.000 2.241 171 C HN 1.093 nan 8.230 nan 0.000 0.499 172 C N 1.046 120.168 119.300 -0.298 0.000 3.306 172 C HA 0.554 5.019 4.460 0.009 0.000 0.335 172 C C 1.048 175.992 174.990 -0.076 0.000 1.382 172 C CA -0.507 58.396 59.018 -0.191 0.000 1.254 172 C CB 0.517 28.171 27.740 -0.143 0.000 1.555 172 C HN 1.008 nan 8.230 nan 0.000 0.463 173 H N 0.763 119.742 119.070 -0.153 0.000 2.299 173 H HA 0.191 4.753 4.556 0.009 0.000 0.302 173 H C 1.722 176.957 175.328 -0.155 0.000 1.078 173 H CA 3.216 59.154 56.048 -0.183 0.000 1.323 173 H CB -0.250 29.341 29.762 -0.285 0.000 1.381 173 H HN 0.912 nan 8.280 nan 0.000 0.498 174 G N -1.694 106.947 108.800 -0.266 0.000 2.695 174 G HA2 0.442 4.407 3.960 0.009 0.000 0.219 174 G HA3 0.442 4.407 3.960 0.009 0.000 0.219 174 G C 0.525 175.464 174.900 0.065 0.000 1.295 174 G CA 0.448 45.395 45.100 -0.255 0.000 0.882 174 G HN 0.807 nan 8.290 nan 0.000 0.570 175 G N -1.302 107.580 108.800 0.137 0.000 2.435 175 G HA2 0.370 4.336 3.960 0.009 0.000 0.228 175 G HA3 0.370 4.336 3.960 0.009 0.000 0.228 175 G C -1.122 173.749 174.900 -0.048 0.000 1.198 175 G CA -0.683 44.511 45.100 0.156 0.000 0.948 175 G HN 0.370 nan 8.290 nan 0.000 0.487 176 L N 0.450 121.378 121.223 -0.490 0.000 2.468 176 L HA 0.681 5.026 4.340 0.009 0.000 0.254 176 L C 0.563 177.461 176.870 0.047 0.000 1.171 176 L CA -0.522 54.035 54.840 -0.472 0.000 0.809 176 L CB 1.502 42.992 42.059 -0.950 0.000 1.155 176 L HN 0.530 nan 8.230 nan 0.000 0.473 177 S N -0.098 115.614 115.700 0.021 0.000 2.538 177 S HA 0.465 4.940 4.470 0.009 0.000 0.288 177 S C -2.029 172.341 174.600 -0.384 0.000 1.108 177 S CA -1.399 56.733 58.200 -0.114 0.000 0.971 177 S CB 1.839 65.008 63.200 -0.051 0.000 1.041 177 S HN 0.378 nan 8.310 nan 0.000 0.483 178 P HA 0.042 nan 4.420 nan 0.000 0.230 178 P C 0.055 177.117 177.300 -0.398 0.000 1.158 178 P CA 0.802 63.293 63.100 -1.015 0.000 0.769 178 P CB 0.089 30.838 31.700 -1.586 0.000 0.807 179 D N -0.701 119.537 120.400 -0.270 0.000 2.350 179 D HA 0.049 4.694 4.640 0.009 0.000 0.213 179 D C 0.610 176.887 176.300 -0.038 0.000 1.031 179 D CA 0.078 54.004 54.000 -0.123 0.000 0.861 179 D CB -0.090 40.659 40.800 -0.085 0.000 0.926 179 D HN 0.161 nan 8.370 nan 0.000 0.520 180 L N 1.565 122.781 121.223 -0.012 0.000 2.283 180 L HA 0.185 4.530 4.340 0.009 0.000 0.287 180 L C 0.813 177.773 176.870 0.150 0.000 1.073 180 L CA 0.345 55.223 54.840 0.063 0.000 0.822 180 L CB 1.341 43.431 42.059 0.053 0.000 1.186 180 L HN -0.279 nan 8.230 nan 0.000 0.436 181 Q N 2.661 122.540 119.800 0.132 0.000 2.471 181 Q HA 0.293 4.638 4.340 0.009 0.000 0.259 181 Q C -0.067 176.056 176.000 0.205 0.000 0.850 181 Q CA 0.531 56.424 55.803 0.151 0.000 0.981 181 Q CB 0.612 29.394 28.738 0.072 0.000 1.180 181 Q HN 0.626 nan 8.270 nan 0.000 0.571 182 S N -0.379 115.406 115.700 0.142 0.000 2.526 182 S HA 0.385 4.860 4.470 0.009 0.000 0.293 182 S C 0.680 175.313 174.600 0.054 0.000 1.092 182 S CA -0.624 57.653 58.200 0.128 0.000 0.980 182 S CB 0.799 64.043 63.200 0.074 0.000 1.048 182 S HN 0.266 nan 8.310 nan 0.000 0.483 183 M N 2.409 122.011 119.600 0.003 0.000 2.346 183 M HA -0.011 4.475 4.480 0.009 0.000 0.263 183 M C 1.630 177.954 176.300 0.039 0.000 1.064 183 M CA 1.103 56.399 55.300 -0.006 0.000 1.083 183 M CB -1.307 31.283 32.600 -0.016 0.000 1.399 183 M HN 0.683 nan 8.290 nan 0.000 0.435 184 E N 0.706 120.930 120.200 0.039 0.000 2.160 184 E HA -0.186 4.169 4.350 0.009 0.000 0.195 184 E C 1.934 178.559 176.600 0.042 0.000 0.991 184 E CA 1.090 57.513 56.400 0.039 0.000 0.810 184 E CB -0.232 29.489 29.700 0.034 0.000 0.742 184 E HN 0.614 nan 8.360 nan 0.000 0.466 185 Q N -0.389 119.438 119.800 0.044 0.000 2.170 185 Q HA -0.095 4.250 4.340 0.009 0.000 0.203 185 Q C 2.254 178.285 176.000 0.052 0.000 0.976 185 Q CA 1.030 56.860 55.803 0.044 0.000 0.858 185 Q CB -0.040 28.724 28.738 0.044 0.000 0.907 185 Q HN 0.350 nan 8.270 nan 0.000 0.433 186 I N 0.049 120.658 120.570 0.064 0.000 2.277 186 I HA -0.197 3.979 4.170 0.009 0.000 0.243 186 I C 2.185 178.339 176.117 0.061 0.000 1.094 186 I CA 0.790 62.135 61.300 0.076 0.000 1.393 186 I CB -0.246 37.823 38.000 0.116 0.000 1.078 186 I HN 0.080 nan 8.210 nan 0.000 0.417 187 R N 1.271 121.805 120.500 0.057 0.000 2.159 187 R HA -0.186 4.159 4.340 0.009 0.000 0.237 187 R C 2.211 178.537 176.300 0.043 0.000 1.131 187 R CA 1.467 57.596 56.100 0.048 0.000 0.982 187 R CB -0.475 29.851 30.300 0.043 0.000 0.868 187 R HN 0.527 nan 8.270 nan 0.000 0.453 188 R N 0.703 121.228 120.500 0.041 0.000 2.300 188 R HA 0.128 4.473 4.340 0.009 0.000 0.199 188 R C 0.499 176.821 176.300 0.037 0.000 0.920 188 R CA 0.114 56.236 56.100 0.036 0.000 1.046 188 R CB -0.136 30.183 30.300 0.033 0.000 0.984 188 R HN 0.036 nan 8.270 nan 0.000 0.493 189 I N 2.992 123.587 120.570 0.041 0.000 2.668 189 I HA -0.037 4.138 4.170 0.009 0.000 0.285 189 I C 0.443 176.585 176.117 0.040 0.000 1.168 189 I CA 0.303 61.628 61.300 0.040 0.000 1.424 189 I CB 0.600 38.626 38.000 0.044 0.000 1.377 189 I HN 0.120 nan 8.210 nan 0.000 0.560 190 M N 7.051 126.674 119.600 0.038 0.000 2.249 190 M HA 0.406 4.891 4.480 0.009 0.000 0.351 190 M C -0.046 176.279 176.300 0.041 0.000 1.180 190 M CA -0.022 55.301 55.300 0.039 0.000 1.127 190 M CB 1.083 33.704 32.600 0.034 0.000 1.546 190 M HN 0.490 nan 8.290 nan 0.000 0.461 191 R N 2.139 122.667 120.500 0.046 0.000 2.732 191 R HA 0.645 4.990 4.340 0.009 0.000 0.278 191 R C -2.104 174.225 176.300 0.049 0.000 0.976 191 R CA -1.530 54.601 56.100 0.051 0.000 0.963 191 R CB 0.886 31.224 30.300 0.063 0.000 1.150 191 R HN 0.465 nan 8.270 nan 0.000 0.478 192 P HA 0.070 nan 4.420 nan 0.000 0.271 192 P C -0.739 176.587 177.300 0.044 0.000 1.218 192 P CA -0.130 62.999 63.100 0.050 0.000 0.780 192 P CB 1.243 32.969 31.700 0.043 0.000 0.901 193 T N 0.037 114.619 114.554 0.047 0.000 2.916 193 T HA 0.289 4.644 4.350 0.009 0.000 0.305 193 T C -1.077 173.655 174.700 0.053 0.000 1.119 193 T CA -0.549 61.579 62.100 0.046 0.000 1.008 193 T CB 1.609 70.504 68.868 0.044 0.000 1.129 193 T HN 0.356 nan 8.240 nan 0.000 0.480 194 D N 1.169 121.601 120.400 0.053 0.000 2.354 194 D HA 0.414 5.059 4.640 0.009 0.000 0.247 194 D C -0.349 175.993 176.300 0.070 0.000 1.138 194 D CA -0.283 53.755 54.000 0.064 0.000 0.958 194 D CB 1.233 42.069 40.800 0.061 0.000 1.144 194 D HN 0.302 nan 8.370 nan 0.000 0.458 195 V N 4.139 124.107 119.914 0.089 0.000 2.385 195 V HA 0.300 4.425 4.120 0.009 0.000 0.269 195 V C -1.665 174.484 176.094 0.092 0.000 1.043 195 V CA -1.172 61.192 62.300 0.106 0.000 0.906 195 V CB 0.869 32.787 31.823 0.159 0.000 0.995 195 V HN 0.562 nan 8.190 nan 0.000 0.467 196 P HA 0.229 nan 4.420 nan 0.000 0.274 196 P C -0.035 177.254 177.300 -0.018 0.000 1.246 196 P CA -0.354 62.761 63.100 0.025 0.000 0.795 196 P CB 1.102 32.814 31.700 0.019 0.000 1.006 197 D N -1.145 119.220 120.400 -0.058 0.000 2.350 197 D HA -0.066 4.580 4.640 0.009 0.000 0.216 197 D C 0.967 177.161 176.300 -0.176 0.000 0.968 197 D CA 1.333 55.248 54.000 -0.142 0.000 0.894 197 D CB 0.272 41.005 40.800 -0.111 0.000 0.909 197 D HN 0.508 nan 8.370 nan 0.000 0.520 198 Q N -1.127 118.612 119.800 -0.101 0.000 2.633 198 Q HA 0.449 4.794 4.340 0.009 0.000 0.289 198 Q C -0.346 175.644 176.000 -0.017 0.000 0.940 198 Q CA -0.575 55.177 55.803 -0.086 0.000 0.785 198 Q CB 1.832 30.524 28.738 -0.076 0.000 1.467 198 Q HN 0.076 nan 8.270 nan 0.000 0.401 199 G N 0.453 109.265 108.800 0.019 0.000 2.498 199 G HA2 -0.097 3.868 3.960 0.009 0.000 0.651 199 G HA3 -0.097 3.868 3.960 0.009 0.000 0.651 199 G C 0.050 174.980 174.900 0.051 0.000 1.284 199 G CA -0.194 44.928 45.100 0.037 0.000 0.950 199 G HN 1.029 nan 8.290 nan 0.000 0.511 200 L N -0.102 121.144 121.223 0.038 0.000 1.997 200 L HA -0.053 4.293 4.340 0.009 0.000 0.216 200 L C 2.675 179.588 176.870 0.072 0.000 1.074 200 L CA 3.470 58.337 54.840 0.044 0.000 0.763 200 L CB -0.736 41.344 42.059 0.035 0.000 0.890 200 L HN 1.149 nan 8.230 nan 0.000 0.434 201 L N -0.689 120.575 121.223 0.070 0.000 2.083 201 L HA -0.203 4.142 4.340 0.009 0.000 0.209 201 L C 2.680 179.624 176.870 0.123 0.000 1.083 201 L CA 2.025 56.915 54.840 0.084 0.000 0.752 201 L CB -1.202 40.898 42.059 0.069 0.000 0.899 201 L HN 0.650 nan 8.230 nan 0.000 0.433 202 C N 0.083 119.456 119.300 0.122 0.000 2.413 202 C HA -0.199 4.266 4.460 0.009 0.000 0.277 202 C C 2.517 177.659 174.990 0.255 0.000 1.228 202 C CA 1.384 60.510 59.018 0.181 0.000 1.731 202 C CB -1.071 26.679 27.740 0.017 0.000 2.042 202 C HN 0.651 nan 8.230 nan 0.000 0.468 203 D N 0.516 121.021 120.400 0.176 0.000 2.123 203 D HA -0.112 4.533 4.640 0.009 0.000 0.196 203 D C 2.077 178.502 176.300 0.209 0.000 0.992 203 D CA 1.283 55.416 54.000 0.221 0.000 0.833 203 D CB -0.595 40.321 40.800 0.193 0.000 0.954 203 D HN 0.539 nan 8.370 nan 0.000 0.455 204 L N -0.254 121.060 121.223 0.150 0.000 2.191 204 L HA -0.163 4.183 4.340 0.009 0.000 0.212 204 L C 1.796 178.708 176.870 0.069 0.000 1.103 204 L CA 0.518 55.428 54.840 0.116 0.000 0.769 204 L CB -0.029 42.096 42.059 0.109 0.000 0.908 204 L HN 0.034 nan 8.230 nan 0.000 0.438 205 L N -3.248 118.023 121.223 0.079 0.000 2.664 205 L HA 0.062 4.408 4.340 0.009 0.000 0.233 205 L C 1.110 177.801 176.870 -0.299 0.000 1.113 205 L CA 0.948 55.747 54.840 -0.068 0.000 0.896 205 L CB 0.171 42.188 42.059 -0.069 0.000 1.163 205 L HN 0.187 nan 8.230 nan 0.000 0.497 206 W N -1.953 119.269 121.300 -0.131 0.000 2.977 206 W HA 0.237 4.901 4.660 0.007 0.000 0.236 206 W C 1.367 177.980 176.519 0.157 0.000 1.053 206 W CA 0.145 57.455 57.345 -0.058 0.000 1.375 206 W CB 0.281 29.759 29.460 0.031 0.000 0.814 206 W HN -0.093 nan 8.180 nan 0.000 0.713 207 S N 1.110 117.053 115.700 0.404 0.000 2.600 207 S HA 0.331 4.806 4.470 0.009 0.000 0.265 207 S C -0.331 174.523 174.600 0.424 0.000 1.325 207 S CA -0.118 58.369 58.200 0.478 0.000 1.002 207 S CB 1.232 64.816 63.200 0.639 0.000 0.921 207 S HN -0.011 nan 8.310 nan 0.000 0.554 208 D N 1.393 121.922 120.400 0.214 0.000 2.671 208 D HA 0.486 5.131 4.640 0.009 0.000 0.232 208 D C -2.838 172.939 176.300 -0.872 0.000 1.114 208 D CA -1.358 52.546 54.000 -0.159 0.000 0.858 208 D CB 2.098 42.812 40.800 -0.142 0.000 1.544 208 D HN 0.363 nan 8.370 nan 0.000 0.471 209 P HA 0.164 nan 4.420 nan 0.000 0.275 209 P C -0.741 175.940 177.300 -1.032 0.000 1.228 209 P CA -0.099 61.903 63.100 -1.830 0.000 0.786 209 P CB 1.432 31.862 31.700 -2.116 0.000 0.927 210 D N 1.591 121.572 120.400 -0.698 0.000 2.788 210 D HA 0.113 4.758 4.640 0.009 0.000 0.247 210 D C 0.770 177.143 176.300 0.122 0.000 1.236 210 D CA -0.502 53.364 54.000 -0.224 0.000 0.898 210 D CB 1.632 42.341 40.800 -0.151 0.000 1.401 210 D HN 0.131 nan 8.370 nan 0.000 0.549 211 K N 1.517 122.066 120.400 0.249 0.000 2.152 211 K HA -0.112 4.213 4.320 0.009 0.000 0.206 211 K C 0.604 177.249 176.600 0.076 0.000 1.048 211 K CA 1.025 57.438 56.287 0.210 0.000 0.933 211 K CB 0.355 32.929 32.500 0.124 0.000 0.721 211 K HN 0.400 nan 8.250 nan 0.000 0.447 212 D N 0.259 120.687 120.400 0.046 0.000 2.348 212 D HA -0.014 4.631 4.640 0.009 0.000 0.211 212 D C 0.299 176.611 176.300 0.019 0.000 0.998 212 D CA 0.274 54.287 54.000 0.021 0.000 0.873 212 D CB 0.332 41.140 40.800 0.013 0.000 0.925 212 D HN -0.087 nan 8.370 nan 0.000 0.524 213 V N 1.024 120.950 119.914 0.021 0.000 2.644 213 V HA 0.044 4.170 4.120 0.009 0.000 0.295 213 V C 1.019 177.117 176.094 0.007 0.000 1.053 213 V CA -0.133 62.176 62.300 0.015 0.000 0.987 213 V CB 2.243 34.073 31.823 0.012 0.000 1.006 213 V HN -0.187 nan 8.190 nan 0.000 0.472 214 Q N 3.726 123.529 119.800 0.006 0.000 1.967 214 Q HA 0.212 4.557 4.340 0.009 0.000 0.196 214 Q C 1.411 177.389 176.000 -0.037 0.000 0.978 214 Q CA 2.145 57.945 55.803 -0.005 0.000 0.833 214 Q CB -0.606 28.137 28.738 0.008 0.000 0.898 214 Q HN 0.955 nan 8.270 nan 0.000 0.446 215 G N -1.738 107.040 108.800 -0.036 0.000 2.593 215 G HA2 0.156 4.122 3.960 0.009 0.000 0.212 215 G HA3 0.156 4.122 3.960 0.009 0.000 0.212 215 G C -0.865 173.850 174.900 -0.308 0.000 1.934 215 G CA -0.347 44.675 45.100 -0.130 0.000 0.861 215 G HN 0.293 nan 8.290 nan 0.000 0.629 216 W N 0.421 121.748 121.300 0.045 0.000 2.587 216 W HA 0.663 5.329 4.660 0.009 0.000 0.324 216 W C 0.305 176.861 176.519 0.061 0.000 1.040 216 W CA -0.442 56.923 57.345 0.033 0.000 1.222 216 W CB 2.026 31.405 29.460 -0.134 0.000 1.381 216 W HN 0.526 nan 8.180 nan 0.000 0.483 217 G N 0.953 109.966 108.800 0.355 0.000 2.788 217 G HA2 0.424 4.390 3.960 0.009 0.000 0.293 217 G HA3 0.424 4.390 3.960 0.009 0.000 0.293 217 G C -1.375 173.745 174.900 0.366 0.000 1.305 217 G CA -0.846 44.415 45.100 0.270 0.000 1.005 217 G HN 0.413 nan 8.290 nan 0.000 0.496 218 E N 0.039 120.387 120.200 0.247 0.000 2.373 218 E HA 0.041 4.396 4.350 0.009 0.000 0.267 218 E C -0.523 176.164 176.600 0.144 0.000 1.032 218 E CA -0.399 56.121 56.400 0.199 0.000 0.889 218 E CB 0.513 30.286 29.700 0.121 0.000 0.984 218 E HN 0.340 nan 8.360 nan 0.000 0.425 219 N N 3.491 122.247 118.700 0.093 0.000 2.419 219 N HA 0.037 4.782 4.740 0.009 0.000 0.277 219 N C -0.376 175.153 175.510 0.032 0.000 1.006 219 N CA -0.387 52.702 53.050 0.064 0.000 0.923 219 N CB 1.339 39.867 38.487 0.067 0.000 1.140 219 N HN 0.470 nan 8.380 nan 0.000 0.488 220 D N 2.636 123.057 120.400 0.035 0.000 2.311 220 D HA -0.114 4.532 4.640 0.009 0.000 0.212 220 D C 1.262 177.584 176.300 0.038 0.000 0.972 220 D CA 0.942 54.960 54.000 0.030 0.000 0.887 220 D CB 0.295 41.109 40.800 0.024 0.000 0.915 220 D HN 0.564 nan 8.370 nan 0.000 0.497 221 R N -0.409 120.125 120.500 0.057 0.000 2.189 221 R HA 0.057 4.402 4.340 0.009 0.000 0.218 221 R C 1.607 177.916 176.300 0.015 0.000 1.074 221 R CA 0.792 56.948 56.100 0.092 0.000 0.991 221 R CB 0.013 30.441 30.300 0.213 0.000 0.883 221 R HN 0.169 nan 8.270 nan 0.000 0.457 222 G N 0.247 109.025 108.800 -0.037 0.000 2.143 222 G HA2 -0.241 3.725 3.960 0.009 0.000 0.249 222 G HA3 -0.241 3.725 3.960 0.009 0.000 0.249 222 G C -0.092 174.684 174.900 -0.206 0.000 0.981 222 G CA 0.122 45.166 45.100 -0.094 0.000 0.665 222 G HN 0.171 nan 8.290 nan 0.000 0.528 223 V N -0.393 119.362 119.914 -0.266 0.000 2.841 223 V HA 0.842 4.967 4.120 0.009 0.000 0.310 223 V C 0.912 176.782 176.094 -0.373 0.000 1.090 223 V CA 0.548 62.567 62.300 -0.468 0.000 0.930 223 V CB 1.397 32.628 31.823 -0.988 0.000 1.014 223 V HN 1.719 nan 8.190 nan 0.000 0.425 224 S N 2.971 118.356 115.700 -0.525 0.000 3.426 224 S HA -0.173 4.302 4.470 0.009 0.000 0.630 224 S C -0.721 173.377 174.600 -0.836 0.000 2.670 224 S CA 1.478 59.325 58.200 -0.590 0.000 3.374 224 S CB -0.808 62.360 63.200 -0.054 0.000 0.296 224 S HN 0.872 nan 8.310 nan 0.000 1.445 225 F N 0.292 120.373 119.950 0.218 0.000 2.675 225 F HA 0.630 5.162 4.527 0.008 0.000 0.324 225 F C 0.623 176.617 175.800 0.323 0.000 1.106 225 F CA 0.019 58.194 58.000 0.293 0.000 0.970 225 F CB 1.324 40.586 39.000 0.436 0.000 1.385 225 F HN 0.738 nan 8.300 nan 0.000 0.489 226 T N -0.737 114.099 114.554 0.470 0.000 2.929 226 T HA 0.789 5.145 4.350 0.009 0.000 0.284 226 T C -0.957 173.854 174.700 0.185 0.000 1.014 226 T CA -0.556 61.657 62.100 0.188 0.000 1.051 226 T CB 1.247 70.118 68.868 0.006 0.000 1.028 226 T HN 0.486 nan 8.240 nan 0.000 0.485 227 F N -0.854 118.984 119.950 -0.186 0.000 2.563 227 F HA 0.879 5.411 4.527 0.009 0.000 0.316 227 F C 0.175 175.803 175.800 -0.287 0.000 1.076 227 F CA -1.335 56.307 58.000 -0.595 0.000 0.921 227 F CB 1.061 39.434 39.000 -1.046 0.000 1.209 227 F HN 0.908 nan 8.300 nan 0.000 0.462 228 G N 0.121 108.866 108.800 -0.092 0.000 2.557 228 G HA2 0.502 4.467 3.960 0.009 0.000 0.302 228 G HA3 0.502 4.467 3.960 0.009 0.000 0.302 228 G C 0.528 175.590 174.900 0.271 0.000 1.311 228 G CA -0.677 44.498 45.100 0.124 0.000 1.030 228 G HN 1.083 nan 8.290 nan 0.000 0.509 229 A N -1.203 121.713 122.820 0.160 0.000 1.940 229 A HA -0.038 4.287 4.320 0.009 0.000 0.219 229 A C 2.239 179.845 177.584 0.036 0.000 1.176 229 A CA 2.328 54.355 52.037 -0.017 0.000 0.631 229 A CB -0.626 18.211 19.000 -0.271 0.000 0.814 229 A HN 0.666 nan 8.150 nan 0.000 0.446 230 E N -0.568 119.641 120.200 0.015 0.000 2.072 230 E HA -0.116 4.239 4.350 0.009 0.000 0.191 230 E C 2.072 178.693 176.600 0.035 0.000 0.985 230 E CA 1.296 57.702 56.400 0.011 0.000 0.801 230 E CB -0.722 28.974 29.700 -0.007 0.000 0.750 230 E HN 0.465 nan 8.360 nan 0.000 0.452 231 V N 0.645 120.561 119.914 0.004 0.000 2.282 231 V HA -0.269 3.856 4.120 0.009 0.000 0.249 231 V C 2.606 178.751 176.094 0.085 0.000 1.057 231 V CA 2.044 64.333 62.300 -0.018 0.000 1.032 231 V CB -0.739 30.906 31.823 -0.297 0.000 0.645 231 V HN 0.386 nan 8.190 nan 0.000 0.447 232 V N 0.248 120.258 119.914 0.159 0.000 2.261 232 V HA -0.276 3.850 4.120 0.009 0.000 0.246 232 V C 2.750 178.974 176.094 0.216 0.000 1.047 232 V CA 2.165 64.598 62.300 0.221 0.000 1.015 232 V CB -1.223 30.808 31.823 0.346 0.000 0.642 232 V HN 0.566 nan 8.190 nan 0.000 0.446 233 A N -0.391 122.517 122.820 0.146 0.000 1.883 233 A HA -0.292 4.033 4.320 0.009 0.000 0.217 233 A C 2.223 179.888 177.584 0.134 0.000 1.186 233 A CA 2.386 54.492 52.037 0.115 0.000 0.624 233 A CB -0.549 18.481 19.000 0.050 0.000 0.822 233 A HN 0.468 nan 8.150 nan 0.000 0.444 234 K N -1.172 119.304 120.400 0.127 0.000 2.063 234 K HA -0.097 4.228 4.320 0.009 0.000 0.208 234 K C 1.601 178.308 176.600 0.177 0.000 1.048 234 K CA 1.622 57.989 56.287 0.133 0.000 0.928 234 K CB -0.538 32.031 32.500 0.114 0.000 0.713 234 K HN 0.517 nan 8.250 nan 0.000 0.442 235 F N 0.749 120.737 119.950 0.063 0.000 2.134 235 F HA -0.120 4.411 4.527 0.007 0.000 0.299 235 F C 1.491 177.355 175.800 0.108 0.000 1.097 235 F CA 1.325 59.376 58.000 0.085 0.000 1.264 235 F CB -0.101 38.919 39.000 0.032 0.000 1.001 235 F HN -0.079 nan 8.300 nan 0.000 0.479 236 L N -0.469 120.860 121.223 0.177 0.000 2.046 236 L HA -0.262 4.084 4.340 0.009 0.000 0.208 236 L C 2.737 179.596 176.870 -0.019 0.000 1.077 236 L CA 1.759 56.636 54.840 0.062 0.000 0.747 236 L CB -1.194 40.961 42.059 0.161 0.000 0.896 236 L HN 0.331 nan 8.230 nan 0.000 0.432 237 H N 1.099 120.139 119.070 -0.051 0.000 2.357 237 H HA -0.210 4.352 4.556 0.009 0.000 0.301 237 H C 2.271 177.507 175.328 -0.153 0.000 1.082 237 H CA 1.985 57.988 56.048 -0.075 0.000 1.342 237 H CB 0.281 30.015 29.762 -0.047 0.000 1.389 237 H HN 0.214 nan 8.280 nan 0.000 0.511 238 K N -0.211 120.041 120.400 -0.247 0.000 2.063 238 K HA -0.163 4.163 4.320 0.009 0.000 0.208 238 K C 1.346 177.552 176.600 -0.658 0.000 1.048 238 K CA 1.711 57.712 56.287 -0.477 0.000 0.928 238 K CB -0.081 32.088 32.500 -0.551 0.000 0.713 238 K HN 0.441 nan 8.250 nan 0.000 0.442 239 H N -0.253 118.584 119.070 -0.389 0.000 2.549 239 H HA 0.079 4.640 4.556 0.009 0.000 0.279 239 H C -0.265 174.904 175.328 -0.265 0.000 1.018 239 H CA 0.336 56.160 56.048 -0.373 0.000 1.175 239 H CB 0.491 29.904 29.762 -0.583 0.000 1.485 239 H HN 0.363 nan 8.280 nan 0.000 0.543 240 D N 0.993 121.282 120.400 -0.184 0.000 2.746 240 D HA -0.165 4.480 4.640 0.009 0.000 0.236 240 D C -0.396 175.870 176.300 -0.058 0.000 1.129 240 D CA 0.337 54.260 54.000 -0.129 0.000 0.691 240 D CB -1.052 39.683 40.800 -0.109 0.000 1.077 240 D HN 0.336 nan 8.370 nan 0.000 0.432 241 L N -0.162 121.035 121.223 -0.043 0.000 2.332 241 L HA 0.378 4.723 4.340 0.009 0.000 0.269 241 L C 1.378 178.283 176.870 0.058 0.000 1.016 241 L CA -0.883 53.969 54.840 0.020 0.000 0.809 241 L CB 1.233 43.313 42.059 0.035 0.000 1.280 241 L HN -0.262 nan 8.230 nan 0.000 0.447 242 D N 0.378 120.830 120.400 0.087 0.000 2.422 242 D HA 0.263 4.908 4.640 0.009 0.000 0.218 242 D C -0.456 175.928 176.300 0.139 0.000 1.047 242 D CA 0.545 54.602 54.000 0.094 0.000 0.885 242 D CB 1.127 41.970 40.800 0.071 0.000 1.035 242 D HN 0.088 nan 8.370 nan 0.000 0.502 243 L N 0.297 121.628 121.223 0.180 0.000 2.545 243 L HA 0.418 4.763 4.340 0.009 0.000 0.258 243 L C -1.919 175.118 176.870 0.279 0.000 0.942 243 L CA -0.607 54.367 54.840 0.224 0.000 0.855 243 L CB 2.105 44.286 42.059 0.204 0.000 1.374 243 L HN -0.240 nan 8.230 nan 0.000 0.411 244 I N 3.523 124.277 120.570 0.307 0.000 2.336 244 I HA 0.411 4.586 4.170 0.009 0.000 0.292 244 I C -0.702 175.559 176.117 0.240 0.000 0.991 244 I CA -0.297 61.197 61.300 0.323 0.000 1.227 244 I CB 1.440 39.633 38.000 0.321 0.000 1.366 244 I HN 0.513 nan 8.210 nan 0.000 0.466 245 C N 6.293 125.693 119.300 0.166 0.000 2.264 245 C HA 0.703 5.168 4.460 0.009 0.000 0.324 245 C C 0.322 175.341 174.990 0.047 0.000 1.267 245 C CA -0.522 58.555 59.018 0.098 0.000 1.618 245 C CB -0.121 27.645 27.740 0.042 0.000 2.278 245 C HN 0.860 nan 8.230 nan 0.000 0.499 246 R N 3.098 123.627 120.500 0.047 0.000 2.947 246 R HA 1.008 5.353 4.340 0.009 0.000 0.253 246 R C -0.442 175.835 176.300 -0.037 0.000 1.208 246 R CA -0.445 55.652 56.100 -0.005 0.000 1.012 246 R CB 0.564 30.882 30.300 0.030 0.000 1.267 246 R HN 0.549 nan 8.270 nan 0.000 0.473 247 A N -1.564 121.186 122.820 -0.116 0.000 3.689 247 A HA 0.562 4.887 4.320 0.009 0.000 0.174 247 A C -0.053 177.460 177.584 -0.118 0.000 0.741 247 A CA 0.565 52.542 52.037 -0.099 0.000 0.952 247 A CB -0.508 18.428 19.000 -0.106 0.000 1.740 247 A HN 1.113 nan 8.150 nan 0.000 0.770 248 H N -1.454 117.425 119.070 -0.318 0.000 4.515 248 H HA -0.152 4.410 4.556 0.010 0.000 0.114 248 H C 0.066 175.337 175.328 -0.095 0.000 0.658 248 H CA 2.171 58.012 56.048 -0.345 0.000 1.231 248 H CB -1.048 28.297 29.762 -0.695 0.000 0.647 248 H HN 0.583 nan 8.280 nan 0.000 0.590 249 Q N 0.609 120.323 119.800 -0.143 0.000 2.340 249 Q HA 0.540 4.885 4.340 0.009 0.000 0.268 249 Q C -0.604 175.002 176.000 -0.657 0.000 1.031 249 Q CA -0.349 55.233 55.803 -0.368 0.000 0.804 249 Q CB 3.250 31.792 28.738 -0.327 0.000 1.286 249 Q HN 0.202 nan 8.270 nan 0.000 0.448 250 V N 4.049 123.248 119.914 -1.191 0.000 2.540 250 V HA 0.215 4.340 4.120 0.009 0.000 0.297 250 V C -0.431 175.160 176.094 -0.839 0.000 1.024 250 V CA 0.155 61.410 62.300 -1.743 0.000 1.105 250 V CB 0.475 31.257 31.823 -1.736 0.000 0.938 250 V HN 0.553 nan 8.190 nan 0.000 0.482 251 V N 3.562 123.110 119.914 -0.611 0.000 2.735 251 V HA 0.568 4.693 4.120 0.009 0.000 0.310 251 V C 0.928 176.873 176.094 -0.249 0.000 1.061 251 V CA -0.414 61.681 62.300 -0.342 0.000 0.913 251 V CB 1.553 33.218 31.823 -0.264 0.000 1.005 251 V HN 0.899 nan 8.190 nan 0.000 0.428 252 E N 1.418 121.503 120.200 -0.192 0.000 2.097 252 E HA -0.252 4.104 4.350 0.009 0.000 0.196 252 E C 0.827 177.372 176.600 -0.091 0.000 1.000 252 E CA 2.297 58.628 56.400 -0.115 0.000 0.804 252 E CB 0.252 29.896 29.700 -0.093 0.000 0.740 252 E HN 0.950 nan 8.360 nan 0.000 0.454 253 D N -1.948 118.361 120.400 -0.152 0.000 2.340 253 D HA 0.137 4.783 4.640 0.009 0.000 0.217 253 D C 0.990 177.276 176.300 -0.024 0.000 1.081 253 D CA 0.789 54.717 54.000 -0.121 0.000 0.842 253 D CB 0.792 41.429 40.800 -0.273 0.000 0.934 253 D HN 0.396 nan 8.370 nan 0.000 0.511 254 G N 0.497 109.286 108.800 -0.019 0.000 2.304 254 G HA2 -0.302 3.663 3.960 0.009 0.000 0.252 254 G HA3 -0.302 3.663 3.960 0.009 0.000 0.252 254 G C 0.157 175.122 174.900 0.108 0.000 1.014 254 G CA 0.720 45.876 45.100 0.092 0.000 0.619 254 G HN 0.456 nan 8.290 nan 0.000 0.525 255 Y N -0.510 119.685 120.300 -0.175 0.000 2.562 255 Y HA 0.852 5.407 4.550 0.008 0.000 0.345 255 Y C -0.761 174.914 175.900 -0.376 0.000 1.045 255 Y CA -1.523 56.386 58.100 -0.318 0.000 1.028 255 Y CB 1.411 39.522 38.460 -0.583 0.000 1.297 255 Y HN 0.271 nan 8.280 nan 0.000 0.463 256 E N 2.821 122.722 120.200 -0.498 0.000 2.343 256 E HA 0.394 4.749 4.350 0.009 0.000 0.286 256 E C -1.979 174.467 176.600 -0.256 0.000 0.915 256 E CA -0.632 55.490 56.400 -0.463 0.000 0.784 256 E CB 1.439 30.968 29.700 -0.284 0.000 1.251 256 E HN 0.570 nan 8.360 nan 0.000 0.407 257 F N 2.939 122.858 119.950 -0.052 0.000 2.406 257 F HA 0.480 5.012 4.527 0.009 0.000 0.327 257 F C 0.053 175.936 175.800 0.139 0.000 1.153 257 F CA 0.057 58.100 58.000 0.071 0.000 1.218 257 F CB 0.645 39.680 39.000 0.059 0.000 1.215 257 F HN 0.377 nan 8.300 nan 0.000 0.570 258 F N 0.627 120.723 119.950 0.243 0.000 2.613 258 F HA 0.581 5.113 4.527 0.009 0.000 0.310 258 F C -0.269 175.602 175.800 0.117 0.000 1.085 258 F CA -1.002 57.066 58.000 0.112 0.000 0.945 258 F CB 1.611 40.644 39.000 0.054 0.000 1.298 258 F HN 0.669 nan 8.300 nan 0.000 0.455 259 A N 4.527 126.866 122.820 -0.802 0.000 2.416 259 A HA -0.144 4.181 4.320 0.009 0.000 0.293 259 A C 0.830 178.307 177.584 -0.179 0.000 1.452 259 A CA 1.433 53.162 52.037 -0.514 0.000 0.738 259 A CB -2.108 16.704 19.000 -0.312 0.000 1.123 259 A HN 1.074 nan 8.150 nan 0.000 0.389 260 K N -1.688 118.609 120.400 -0.171 0.000 2.844 260 K HA -0.307 4.018 4.320 0.009 0.000 0.177 260 K C 0.764 177.290 176.600 -0.124 0.000 0.804 260 K CA 2.025 58.236 56.287 -0.127 0.000 0.458 260 K CB -0.812 31.619 32.500 -0.116 0.000 0.759 260 K HN 0.799 nan 8.250 nan 0.000 0.761 261 R N 1.297 121.708 120.500 -0.149 0.000 2.629 261 R HA 0.169 4.515 4.340 0.009 0.000 0.408 261 R C 1.484 177.855 176.300 0.117 0.000 1.057 261 R CA -0.073 55.897 56.100 -0.218 0.000 1.119 261 R CB 0.535 30.456 30.300 -0.632 0.000 1.403 261 R HN 0.374 nan 8.270 nan 0.000 0.576 262 Q N 0.293 120.179 119.800 0.143 0.000 2.311 262 Q HA 0.084 4.429 4.340 0.009 0.000 0.203 262 Q C 0.312 176.493 176.000 0.302 0.000 0.954 262 Q CA 0.834 56.754 55.803 0.195 0.000 0.885 262 Q CB 0.557 29.384 28.738 0.148 0.000 0.963 262 Q HN 0.209 nan 8.270 nan 0.000 0.471 263 L N -0.173 121.282 121.223 0.387 0.000 2.401 263 L HA 0.616 4.962 4.340 0.009 0.000 0.266 263 L C -1.625 175.501 176.870 0.428 0.000 0.991 263 L CA -0.863 54.224 54.840 0.411 0.000 0.818 263 L CB 2.277 44.622 42.059 0.476 0.000 1.321 263 L HN -0.258 nan 8.230 nan 0.000 0.413 264 V N 3.285 123.374 119.914 0.291 0.000 2.656 264 V HA 0.580 4.705 4.120 0.009 0.000 0.307 264 V C -0.357 175.778 176.094 0.067 0.000 1.051 264 V CA -0.103 62.265 62.300 0.113 0.000 0.893 264 V CB 2.432 34.259 31.823 0.006 0.000 0.999 264 V HN 0.884 nan 8.190 nan 0.000 0.426 265 T N 8.001 122.551 114.554 -0.007 0.000 2.799 265 T HA 0.595 4.950 4.350 0.009 0.000 0.286 265 T C -0.434 174.265 174.700 -0.001 0.000 0.973 265 T CA -0.112 61.977 62.100 -0.018 0.000 1.035 265 T CB 0.694 69.519 68.868 -0.072 0.000 0.932 265 T HN 0.487 nan 8.240 nan 0.000 0.469 266 L N 3.473 124.717 121.223 0.034 0.000 2.346 266 L HA 0.693 5.038 4.340 0.009 0.000 0.276 266 L C -0.987 175.942 176.870 0.097 0.000 1.006 266 L CA -0.932 53.947 54.840 0.066 0.000 0.817 266 L CB 1.603 43.686 42.059 0.039 0.000 1.272 266 L HN 0.587 nan 8.230 nan 0.000 0.421 267 F N 0.782 120.684 119.950 -0.079 0.000 2.573 267 F HA 0.324 4.857 4.527 0.009 0.000 0.316 267 F C 0.276 176.033 175.800 -0.072 0.000 1.148 267 F CA -0.137 57.791 58.000 -0.119 0.000 0.940 267 F CB 2.190 41.075 39.000 -0.191 0.000 1.214 267 F HN 0.313 nan 8.300 nan 0.000 0.448 268 S N 3.604 119.090 115.700 -0.356 0.000 2.749 268 S HA 0.425 4.901 4.470 0.009 0.000 0.246 268 S C -0.076 174.451 174.600 -0.122 0.000 1.023 268 S CA 0.031 58.141 58.200 -0.151 0.000 1.012 268 S CB 0.649 63.771 63.200 -0.131 0.000 0.942 268 S HN 0.624 nan 8.310 nan 0.000 0.531 269 A N 3.077 125.802 122.820 -0.159 0.000 2.508 269 A HA 0.666 4.991 4.320 0.009 0.000 0.336 269 A C -2.972 174.764 177.584 0.254 0.000 1.360 269 A CA -1.802 50.262 52.037 0.045 0.000 0.841 269 A CB 0.296 19.310 19.000 0.023 0.000 1.136 269 A HN 0.069 nan 8.150 nan 0.000 0.489 270 P HA 0.027 nan 4.420 nan 0.000 0.268 270 P C -0.071 177.376 177.300 0.246 0.000 1.208 270 P CA 0.250 63.475 63.100 0.207 0.000 0.777 270 P CB 0.287 32.081 31.700 0.156 0.000 0.875 271 N N -0.339 118.499 118.700 0.230 0.000 2.689 271 N HA -0.258 4.487 4.740 0.009 0.000 0.263 271 N C -0.508 175.190 175.510 0.313 0.000 0.987 271 N CA 0.583 53.774 53.050 0.236 0.000 0.782 271 N CB -1.787 36.794 38.487 0.157 0.000 0.903 271 N HN 0.445 nan 8.380 nan 0.000 0.547 272 Y N 1.235 121.691 120.300 0.260 0.000 2.852 272 Y HA -0.086 4.469 4.550 0.009 0.000 0.343 272 Y C 1.527 177.604 175.900 0.296 0.000 1.280 272 Y CA -0.102 58.176 58.100 0.296 0.000 1.604 272 Y CB -0.290 38.325 38.460 0.259 0.000 1.216 272 Y HN 0.614 nan 8.280 nan 0.000 0.541 273 C N 3.394 122.705 119.300 0.017 0.000 3.860 273 C HA -0.170 4.295 4.460 0.009 0.000 0.292 273 C C 1.509 176.474 174.990 -0.041 0.000 1.445 273 C CA 0.280 59.243 59.018 -0.092 0.000 2.040 273 C CB -2.634 24.927 27.740 -0.297 0.000 1.314 273 C HN 2.336 nan 8.230 nan 0.000 0.678 274 G N -0.342 108.481 108.800 0.039 0.000 2.200 274 G HA2 -0.315 3.650 3.960 0.009 0.000 0.267 274 G HA3 -0.315 3.650 3.960 0.009 0.000 0.267 274 G C 0.484 175.363 174.900 -0.036 0.000 0.993 274 G CA 1.004 46.116 45.100 0.020 0.000 0.701 274 G HN 0.900 nan 8.290 nan 0.000 0.524 275 E N -1.658 118.499 120.200 -0.071 0.000 2.490 275 E HA 0.346 4.701 4.350 0.009 0.000 0.209 275 E C -0.033 176.256 176.600 -0.518 0.000 0.971 275 E CA -0.110 56.113 56.400 -0.295 0.000 0.988 275 E CB 0.507 29.953 29.700 -0.423 0.000 1.029 275 E HN 0.472 nan 8.360 nan 0.000 0.496 276 F N 1.406 121.357 119.950 0.001 0.000 2.577 276 F HA 0.221 4.754 4.527 0.009 0.000 0.318 276 F C -0.484 175.337 175.800 0.035 0.000 1.065 276 F CA -1.487 56.526 58.000 0.021 0.000 0.929 276 F CB 1.357 40.388 39.000 0.052 0.000 1.237 276 F HN -0.196 nan 8.300 nan 0.000 0.468 277 D N 1.895 122.416 120.400 0.201 0.000 2.467 277 D HA 0.193 4.838 4.640 0.009 0.000 0.220 277 D C -1.119 175.257 176.300 0.128 0.000 1.103 277 D CA -0.480 53.603 54.000 0.138 0.000 0.886 277 D CB 0.320 41.166 40.800 0.076 0.000 1.025 277 D HN 0.612 nan 8.370 nan 0.000 0.514 278 N N 0.107 118.888 118.700 0.135 0.000 2.262 278 N HA 0.517 5.262 4.740 0.009 0.000 0.295 278 N C -0.910 174.661 175.510 0.100 0.000 1.161 278 N CA -0.865 52.232 53.050 0.079 0.000 0.767 278 N CB 1.978 40.476 38.487 0.020 0.000 1.499 278 N HN 0.282 nan 8.380 nan 0.000 0.476 279 A N 0.463 123.328 122.820 0.075 0.000 2.313 279 A HA 0.699 5.024 4.320 0.009 0.000 0.261 279 A C 0.609 178.269 177.584 0.126 0.000 1.090 279 A CA -0.036 52.059 52.037 0.096 0.000 0.807 279 A CB -0.038 19.009 19.000 0.079 0.000 1.055 279 A HN 0.801 nan 8.150 nan 0.000 0.492 280 G N -1.523 107.355 108.800 0.131 0.000 2.434 280 G HA2 0.726 4.691 3.960 0.009 0.000 0.330 280 G HA3 0.726 4.691 3.960 0.009 0.000 0.330 280 G C -0.437 174.534 174.900 0.117 0.000 1.155 280 G CA 0.104 45.281 45.100 0.128 0.000 0.917 280 G HN 1.649 nan 8.290 nan 0.000 0.493 281 A N 0.463 123.349 122.820 0.109 0.000 2.594 281 A HA 0.840 5.165 4.320 0.009 0.000 0.291 281 A C -0.436 177.188 177.584 0.067 0.000 1.105 281 A CA -0.690 51.419 52.037 0.119 0.000 0.694 281 A CB 1.686 20.814 19.000 0.213 0.000 1.291 281 A HN 1.355 nan 8.150 nan 0.000 0.410 282 M N 0.012 119.642 119.600 0.049 0.000 2.619 282 M HA 0.808 5.293 4.480 0.009 0.000 0.297 282 M C -0.875 175.397 176.300 -0.046 0.000 1.229 282 M CA -0.525 54.761 55.300 -0.023 0.000 0.860 282 M CB 2.166 34.722 32.600 -0.073 0.000 1.741 282 M HN 0.680 nan 8.290 nan 0.000 0.462 283 M N 2.389 121.899 119.600 -0.150 0.000 2.167 283 M HA 0.483 4.968 4.480 0.009 0.000 0.333 283 M C -1.411 174.684 176.300 -0.340 0.000 1.030 283 M CA -0.184 54.880 55.300 -0.395 0.000 0.963 283 M CB 1.772 34.126 32.600 -0.410 0.000 1.589 283 M HN 0.918 nan 8.290 nan 0.000 0.431 284 S N 3.543 119.027 115.700 -0.360 0.000 2.508 284 S HA 0.578 5.053 4.470 0.009 0.000 0.284 284 S C -0.674 173.768 174.600 -0.264 0.000 1.192 284 S CA -0.810 57.226 58.200 -0.275 0.000 1.070 284 S CB 1.370 64.438 63.200 -0.220 0.000 1.004 284 S HN 0.572 nan 8.310 nan 0.000 0.493 285 V N 3.895 123.686 119.914 -0.206 0.000 2.384 285 V HA 0.342 4.467 4.120 0.009 0.000 0.287 285 V C -0.064 175.954 176.094 -0.126 0.000 1.020 285 V CA -0.989 61.216 62.300 -0.158 0.000 0.850 285 V CB 1.355 33.100 31.823 -0.130 0.000 0.987 285 V HN 0.950 nan 8.190 nan 0.000 0.436 286 D N 3.658 123.995 120.400 -0.104 0.000 2.466 286 D HA 0.175 4.820 4.640 0.009 0.000 0.262 286 D C 1.129 177.391 176.300 -0.062 0.000 1.177 286 D CA -0.639 53.313 54.000 -0.081 0.000 1.035 286 D CB 0.721 41.479 40.800 -0.071 0.000 1.105 286 D HN 0.487 nan 8.370 nan 0.000 0.551 287 E N -0.651 119.519 120.200 -0.049 0.000 2.265 287 E HA -0.184 4.171 4.350 0.009 0.000 0.196 287 E C 1.443 178.023 176.600 -0.032 0.000 0.996 287 E CA 1.510 57.887 56.400 -0.037 0.000 0.832 287 E CB -1.091 28.591 29.700 -0.029 0.000 0.756 287 E HN 0.655 nan 8.360 nan 0.000 0.491 288 T N -0.764 113.770 114.554 -0.033 0.000 3.129 288 T HA 0.195 4.550 4.350 0.009 0.000 0.251 288 T C 1.196 175.879 174.700 -0.028 0.000 1.117 288 T CA 0.102 62.186 62.100 -0.027 0.000 1.034 288 T CB -0.574 68.280 68.868 -0.024 0.000 0.968 288 T HN 0.290 nan 8.240 nan 0.000 0.526 289 L N -1.212 119.989 121.223 -0.037 0.000 4.140 289 L HA -0.129 4.217 4.340 0.009 0.000 0.406 289 L C 0.251 177.097 176.870 -0.040 0.000 1.175 289 L CA 0.080 54.897 54.840 -0.037 0.000 0.939 289 L CB -2.314 39.731 42.059 -0.023 0.000 2.105 289 L HN 0.470 nan 8.230 nan 0.000 0.803 290 M N 1.079 120.648 119.600 -0.050 0.000 2.146 290 M HA 0.390 4.875 4.480 0.009 0.000 0.352 290 M C 0.193 176.435 176.300 -0.096 0.000 1.343 290 M CA 0.413 55.679 55.300 -0.056 0.000 1.115 290 M CB 0.749 33.319 32.600 -0.050 0.000 1.657 290 M HN 0.257 nan 8.290 nan 0.000 0.471 291 C N 4.012 123.247 119.300 -0.109 0.000 2.330 291 C HA 0.855 5.320 4.460 0.009 0.000 0.344 291 C C 0.017 174.831 174.990 -0.293 0.000 1.273 291 C CA -0.640 58.247 59.018 -0.220 0.000 1.879 291 C CB -0.165 27.459 27.740 -0.194 0.000 2.376 291 C HN 0.948 nan 8.230 nan 0.000 0.534 292 S N 1.546 116.977 115.700 -0.449 0.000 2.632 292 S HA 0.864 5.339 4.470 0.009 0.000 0.289 292 S C -1.230 172.917 174.600 -0.756 0.000 1.115 292 S CA -0.620 57.322 58.200 -0.431 0.000 0.889 292 S CB 1.054 64.135 63.200 -0.199 0.000 1.116 292 S HN 0.458 nan 8.310 nan 0.000 0.486 293 F N 0.486 120.297 119.950 -0.232 0.000 2.495 293 F HA 0.644 5.176 4.527 0.009 0.000 0.327 293 F C 0.035 175.716 175.800 -0.197 0.000 1.103 293 F CA -0.548 57.256 58.000 -0.327 0.000 0.949 293 F CB 2.118 40.666 39.000 -0.754 0.000 1.142 293 F HN 0.445 nan 8.300 nan 0.000 0.457 294 Q N 3.012 122.821 119.800 0.015 0.000 2.333 294 Q HA 0.642 4.987 4.340 0.009 0.000 0.267 294 Q C -0.966 175.071 176.000 0.061 0.000 1.012 294 Q CA -0.296 55.520 55.803 0.022 0.000 0.824 294 Q CB 2.616 31.355 28.738 0.002 0.000 1.290 294 Q HN 0.515 nan 8.270 nan 0.000 0.449 295 I N 2.514 123.121 120.570 0.063 0.000 2.441 295 I HA 0.362 4.537 4.170 0.009 0.000 0.295 295 I C -0.887 175.271 176.117 0.069 0.000 0.994 295 I CA -1.053 60.300 61.300 0.089 0.000 1.144 295 I CB 1.269 39.332 38.000 0.106 0.000 1.314 295 I HN 0.332 nan 8.210 nan 0.000 0.445 296 L N 6.777 128.059 121.223 0.097 0.000 2.295 296 L HA 0.376 4.721 4.340 0.009 0.000 0.281 296 L C -0.122 176.812 176.870 0.106 0.000 1.018 296 L CA -0.040 54.870 54.840 0.116 0.000 0.841 296 L CB 0.907 43.063 42.059 0.161 0.000 1.218 296 L HN 0.441 nan 8.230 nan 0.000 0.424 297 K N 4.720 125.171 120.400 0.084 0.000 2.307 297 K HA 0.594 4.919 4.320 0.009 0.000 0.263 297 K C -2.387 174.262 176.600 0.082 0.000 0.973 297 K CA -1.599 54.734 56.287 0.077 0.000 0.846 297 K CB 1.301 33.833 32.500 0.054 0.000 1.100 297 K HN 0.213 nan 8.250 nan 0.000 0.438 298 P HA 0.028 nan 4.420 nan 0.000 0.264 298 P C -0.901 176.439 177.300 0.066 0.000 1.193 298 P CA -0.190 62.961 63.100 0.085 0.000 0.763 298 P CB 0.993 32.746 31.700 0.088 0.000 0.810 299 A N 2.985 125.844 122.820 0.064 0.000 2.386 299 A HA 0.150 4.475 4.320 0.009 0.000 0.246 299 A C 0.536 178.146 177.584 0.043 0.000 1.089 299 A CA -0.111 51.956 52.037 0.050 0.000 0.790 299 A CB 0.027 19.058 19.000 0.052 0.000 1.042 299 A HN 0.502 nan 8.150 nan 0.000 0.497 300 D N 0.000 120.421 120.400 0.034 0.000 6.856 300 D HA 0.000 4.645 4.640 0.009 0.000 0.175 300 D CA 0.000 54.017 54.000 0.029 0.000 0.868 300 D CB 0.000 40.814 40.800 0.023 0.000 0.688 300 D HN 0.000 nan 8.370 nan 0.000 0.683