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 2xrx_1_U DATA FIRST_RESID 18 DATA SEQUENCE NWTPEAIRGL VDQEKGLLDP RIYADQSLYE LELERVFGRS WLLLGHESHV DATA SEQUENCE PETGDFLATY MGEDPVVMVR QKDKSIKVFL NQCRHRGMRI CRSDAGNAKA DATA SEQUENCE FTCSYHGWAY DIAGKLVNVP FEKEAXXXXX XXXXXFDKAE WGPLQARVAT DATA SEQUENCE YKGLVFANWD VQAPDLETYL GDARPYMDVM LDRTPAGTVA IGGMQKWVIP DATA SEQUENCE CNWKFAAEQF CSDMYHAGTT THLSGILAGI PPEMDLSQAQ IPTKGNQFRA DATA SEQUENCE AWGGHGSGWY VDEPGSLLAV MGPKVTQYWT EGPAAELAEQ RLGHTGMPVR DATA SEQUENCE RMVGQHMTIF PTCSFLPTFN NIRIWHPRGP NEIEVWAFTL VDADAPAEIK DATA SEQUENCE EEYRRHNIRN FSAGGVFEQD DGENWVEIQK GLRGYKAKSQ PLNAQMGLGR DATA SEQUENCE SQTGHPDFPG NVGYVYAEEA ARGMYHHWMR MMSEPSWATL KP 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.520 175.510 0.017 0.000 1.280 18 N CA 0.000 53.068 53.050 0.029 0.000 0.885 18 N CB 0.000 38.525 38.487 0.063 0.000 1.341 19 W N 1.888 123.187 121.300 -0.002 0.000 2.257 19 W HA 0.225 4.886 4.660 0.001 0.000 0.337 19 W C 1.101 177.606 176.519 -0.023 0.000 1.321 19 W CA 0.203 57.543 57.345 -0.008 0.000 1.267 19 W CB 0.378 29.833 29.460 -0.008 0.000 1.187 19 W HN 0.443 nan 8.180 nan 0.000 0.565 20 T N 0.731 115.397 114.554 0.185 0.000 2.918 20 T HA 0.334 4.684 4.350 0.001 0.000 0.286 20 T C -1.635 173.124 174.700 0.099 0.000 1.026 20 T CA -2.139 60.020 62.100 0.098 0.000 1.031 20 T CB 2.009 70.901 68.868 0.040 0.000 1.046 20 T HN 0.155 nan 8.240 nan 0.000 0.479 21 P HA -0.168 nan 4.420 nan 0.000 0.217 21 P C 0.973 178.286 177.300 0.022 0.000 1.148 21 P CA 1.288 64.390 63.100 0.003 0.000 0.834 21 P CB 0.208 31.894 31.700 -0.024 0.000 0.783 22 E N -0.041 120.180 120.200 0.035 0.000 2.072 22 E HA -0.062 4.288 4.350 0.001 0.000 0.191 22 E C 2.290 178.933 176.600 0.071 0.000 0.985 22 E CA 1.476 57.898 56.400 0.038 0.000 0.801 22 E CB -1.184 28.531 29.700 0.025 0.000 0.750 22 E HN 0.197 nan 8.360 nan 0.000 0.452 23 A N 0.308 123.195 122.820 0.112 0.000 1.969 23 A HA -0.108 4.212 4.320 0.001 0.000 0.218 23 A C 2.170 179.929 177.584 0.292 0.000 1.169 23 A CA 0.982 53.133 52.037 0.190 0.000 0.635 23 A CB -0.538 18.572 19.000 0.183 0.000 0.810 23 A HN 0.196 nan 8.150 nan 0.000 0.445 24 I N -0.994 119.712 120.570 0.228 0.000 2.286 24 I HA -0.199 3.971 4.170 0.001 0.000 0.245 24 I C 2.664 178.816 176.117 0.057 0.000 1.104 24 I CA 0.973 62.337 61.300 0.108 0.000 1.397 24 I CB -0.275 37.705 38.000 -0.033 0.000 1.072 24 I HN 0.231 nan 8.210 nan 0.000 0.417 25 R N 0.641 121.163 120.500 0.036 0.000 2.120 25 R HA -0.094 4.246 4.340 0.001 0.000 0.234 25 R C 2.243 178.576 176.300 0.053 0.000 1.123 25 R CA 1.377 57.490 56.100 0.023 0.000 0.975 25 R CB -0.624 29.682 30.300 0.010 0.000 0.866 25 R HN 0.436 nan 8.270 nan 0.000 0.446 26 G N 0.455 109.298 108.800 0.072 0.000 2.679 26 G HA2 -0.114 3.847 3.960 0.001 0.000 0.212 26 G HA3 -0.114 3.847 3.960 0.001 0.000 0.212 26 G C 1.301 176.244 174.900 0.071 0.000 1.137 26 G CA 0.023 45.165 45.100 0.069 0.000 0.787 26 G HN 0.148 nan 8.290 nan 0.000 0.534 27 L N -0.161 121.116 121.223 0.089 0.000 2.313 27 L HA 0.146 4.487 4.340 0.001 0.000 0.214 27 L C 0.183 177.051 176.870 -0.003 0.000 1.119 27 L CA 0.272 55.148 54.840 0.060 0.000 0.809 27 L CB 0.207 42.323 42.059 0.095 0.000 0.933 27 L HN -0.050 nan 8.230 nan 0.000 0.449 28 V N -0.238 119.697 119.914 0.036 0.000 2.482 28 V HA 0.270 4.390 4.120 0.001 0.000 0.295 28 V C -1.058 175.066 176.094 0.049 0.000 1.026 28 V CA -0.705 61.608 62.300 0.021 0.000 0.856 28 V CB 1.982 33.858 31.823 0.089 0.000 1.001 28 V HN -0.038 nan 8.190 nan 0.000 0.424 29 D N 3.990 124.400 120.400 0.017 0.000 2.464 29 D HA 0.246 4.887 4.640 0.001 0.000 0.243 29 D C 0.951 177.257 176.300 0.010 0.000 1.104 29 D CA -0.367 53.647 54.000 0.022 0.000 0.883 29 D CB 1.846 42.650 40.800 0.007 0.000 1.050 29 D HN 0.729 nan 8.370 nan 0.000 0.524 30 Q N 1.818 121.629 119.800 0.020 0.000 2.432 30 Q HA 0.009 4.349 4.340 0.001 0.000 0.205 30 Q C 0.712 176.688 176.000 -0.039 0.000 0.945 30 Q CA 0.527 56.320 55.803 -0.017 0.000 0.924 30 Q CB 0.412 29.116 28.738 -0.057 0.000 1.016 30 Q HN 0.244 nan 8.270 nan 0.000 0.503 31 E N 2.635 122.817 120.200 -0.030 0.000 2.028 31 E HA -0.129 4.221 4.350 0.001 0.000 0.190 31 E C 1.309 177.897 176.600 -0.021 0.000 0.984 31 E CA 1.411 57.794 56.400 -0.029 0.000 0.800 31 E CB 0.018 29.707 29.700 -0.019 0.000 0.758 31 E HN 0.633 nan 8.360 nan 0.000 0.448 32 K N -0.419 119.972 120.400 -0.015 0.000 2.455 32 K HA 0.289 4.610 4.320 0.001 0.000 0.206 32 K C 0.571 177.161 176.600 -0.017 0.000 1.027 32 K CA 0.390 56.669 56.287 -0.014 0.000 1.113 32 K CB 0.623 33.117 32.500 -0.010 0.000 0.850 32 K HN 0.079 nan 8.250 nan 0.000 0.503 33 G N 2.194 110.982 108.800 -0.020 0.000 2.359 33 G HA2 -0.237 3.724 3.960 0.001 0.000 0.298 33 G HA3 -0.237 3.724 3.960 0.001 0.000 0.298 33 G C -0.411 174.469 174.900 -0.033 0.000 1.030 33 G CA 0.114 45.200 45.100 -0.024 0.000 1.149 33 G HN 0.343 nan 8.290 nan 0.000 0.512 34 L N -0.316 120.884 121.223 -0.039 0.000 2.385 34 L HA 0.747 5.088 4.340 0.001 0.000 0.273 34 L C 0.254 177.073 176.870 -0.086 0.000 0.990 34 L CA -1.036 53.773 54.840 -0.051 0.000 0.821 34 L CB 1.996 44.035 42.059 -0.032 0.000 1.279 34 L HN 0.095 nan 8.230 nan 0.000 0.412 35 L N 2.029 123.177 121.223 -0.124 0.000 2.381 35 L HA 0.430 4.771 4.340 0.001 0.000 0.274 35 L C -0.673 176.106 176.870 -0.151 0.000 0.988 35 L CA -0.664 54.051 54.840 -0.208 0.000 0.824 35 L CB 2.321 44.149 42.059 -0.386 0.000 1.263 35 L HN 0.478 nan 8.230 nan 0.000 0.410 36 D N 5.313 125.624 120.400 -0.147 0.000 2.339 36 D HA 0.120 4.760 4.640 0.001 0.000 0.256 36 D C -1.479 174.751 176.300 -0.116 0.000 1.214 36 D CA -1.786 52.161 54.000 -0.088 0.000 0.877 36 D CB 1.497 42.276 40.800 -0.035 0.000 1.111 36 D HN 0.249 nan 8.370 nan 0.000 0.478 37 P HA -0.107 nan 4.420 nan 0.000 0.231 37 P C 1.153 178.513 177.300 0.099 0.000 1.158 37 P CA 0.388 63.563 63.100 0.125 0.000 0.763 37 P CB 0.249 32.015 31.700 0.109 0.000 0.805 38 R N 0.762 121.269 120.500 0.012 0.000 2.280 38 R HA -0.010 4.331 4.340 0.001 0.000 0.207 38 R C 2.292 178.549 176.300 -0.073 0.000 1.043 38 R CA 0.435 56.559 56.100 0.040 0.000 1.006 38 R CB -0.616 29.758 30.300 0.124 0.000 0.885 38 R HN 0.275 nan 8.270 nan 0.000 0.467 39 I N -2.748 117.636 120.570 -0.310 0.000 2.830 39 I HA -0.169 4.002 4.170 0.001 0.000 0.263 39 I C 0.767 176.509 176.117 -0.625 0.000 1.230 39 I CA 1.217 62.172 61.300 -0.575 0.000 1.480 39 I CB -0.228 37.138 38.000 -1.055 0.000 1.095 39 I HN 0.022 nan 8.210 nan 0.000 0.455 40 Y N 1.097 121.218 120.300 -0.298 0.000 2.509 40 Y HA 0.432 4.983 4.550 0.001 0.000 0.270 40 Y C 2.488 178.339 175.900 -0.082 0.000 1.103 40 Y CA 0.451 58.378 58.100 -0.288 0.000 1.278 40 Y CB 0.128 38.379 38.460 -0.348 0.000 1.087 40 Y HN 0.203 nan 8.280 nan 0.000 0.542 41 A N -0.986 121.901 122.820 0.111 0.000 2.211 41 A HA 0.104 4.425 4.320 0.001 0.000 0.208 41 A C -0.115 177.537 177.584 0.113 0.000 1.250 41 A CA -0.128 51.979 52.037 0.117 0.000 0.935 41 A CB -0.053 19.023 19.000 0.127 0.000 0.982 41 A HN 0.176 nan 8.150 nan 0.000 0.490 42 D N -0.189 120.280 120.400 0.114 0.000 2.417 42 D HA 0.256 4.897 4.640 0.001 0.000 0.250 42 D C 1.105 177.508 176.300 0.172 0.000 1.166 42 D CA 0.152 54.249 54.000 0.162 0.000 0.881 42 D CB 1.059 41.967 40.800 0.180 0.000 1.164 42 D HN 0.216 nan 8.370 nan 0.000 0.467 43 Q N 1.904 121.815 119.800 0.186 0.000 2.083 43 Q HA -0.102 4.238 4.340 0.001 0.000 0.198 43 Q C 1.608 177.745 176.000 0.228 0.000 0.969 43 Q CA 1.491 57.412 55.803 0.197 0.000 0.838 43 Q CB -0.100 28.730 28.738 0.154 0.000 0.900 43 Q HN 0.486 nan 8.270 nan 0.000 0.436 44 S N 0.124 115.964 115.700 0.233 0.000 2.382 44 S HA -0.087 4.384 4.470 0.001 0.000 0.228 44 S C 1.758 176.405 174.600 0.077 0.000 1.027 44 S CA 1.151 59.489 58.200 0.230 0.000 0.991 44 S CB -0.288 63.180 63.200 0.447 0.000 0.823 44 S HN 0.382 nan 8.310 nan 0.000 0.469 45 L N -0.383 120.819 121.223 -0.035 0.000 2.141 45 L HA -0.092 4.248 4.340 0.001 0.000 0.209 45 L C 2.310 179.232 176.870 0.087 0.000 1.094 45 L CA 1.257 56.006 54.840 -0.152 0.000 0.763 45 L CB -0.446 41.484 42.059 -0.215 0.000 0.908 45 L HN 0.346 nan 8.230 nan 0.000 0.437 46 Y N 1.119 121.473 120.300 0.090 0.000 2.200 46 Y HA -0.220 4.331 4.550 0.001 0.000 0.290 46 Y C 2.403 178.382 175.900 0.132 0.000 1.137 46 Y CA 1.564 59.766 58.100 0.169 0.000 1.163 46 Y CB -0.027 38.529 38.460 0.159 0.000 0.988 46 Y HN 0.171 nan 8.280 nan 0.000 0.518 47 E N -0.491 119.756 120.200 0.078 0.000 2.204 47 E HA -0.162 4.188 4.350 0.001 0.000 0.194 47 E C 1.900 178.458 176.600 -0.070 0.000 0.989 47 E CA 0.741 57.136 56.400 -0.008 0.000 0.824 47 E CB -0.049 29.702 29.700 0.085 0.000 0.756 47 E HN 0.356 nan 8.360 nan 0.000 0.477 48 L N 0.895 122.081 121.223 -0.062 0.000 2.209 48 L HA -0.058 4.282 4.340 0.001 0.000 0.207 48 L C 2.029 178.825 176.870 -0.125 0.000 1.094 48 L CA 1.386 56.166 54.840 -0.100 0.000 0.790 48 L CB -0.700 41.278 42.059 -0.136 0.000 0.932 48 L HN 0.155 nan 8.230 nan 0.000 0.447 49 E N -0.056 120.092 120.200 -0.087 0.000 2.085 49 E HA -0.231 4.119 4.350 0.001 0.000 0.194 49 E C 2.317 178.937 176.600 0.033 0.000 0.994 49 E CA 0.992 57.396 56.400 0.007 0.000 0.801 49 E CB -0.051 29.812 29.700 0.272 0.000 0.743 49 E HN 0.405 nan 8.360 nan 0.000 0.453 50 L N 0.638 121.809 121.223 -0.087 0.000 2.079 50 L HA -0.221 4.119 4.340 0.001 0.000 0.210 50 L C 2.606 179.473 176.870 -0.005 0.000 1.081 50 L CA 1.292 56.106 54.840 -0.043 0.000 0.752 50 L CB -0.297 41.642 42.059 -0.199 0.000 0.896 50 L HN 0.185 nan 8.230 nan 0.000 0.433 51 E N -0.216 119.951 120.200 -0.055 0.000 2.033 51 E HA -0.148 4.203 4.350 0.001 0.000 0.189 51 E C 2.364 178.930 176.600 -0.058 0.000 0.979 51 E CA 0.627 56.995 56.400 -0.055 0.000 0.802 51 E CB 0.219 29.877 29.700 -0.070 0.000 0.763 51 E HN 0.239 nan 8.360 nan 0.000 0.449 52 R N 0.065 120.499 120.500 -0.110 0.000 2.127 52 R HA 0.046 4.386 4.340 0.001 0.000 0.217 52 R C 2.107 178.306 176.300 -0.167 0.000 1.074 52 R CA 0.548 56.545 56.100 -0.171 0.000 0.991 52 R CB -0.026 30.118 30.300 -0.261 0.000 0.895 52 R HN 0.187 nan 8.270 nan 0.000 0.450 53 V N -0.343 119.473 119.914 -0.164 0.000 2.607 53 V HA 0.003 4.123 4.120 0.001 0.000 0.228 53 V C 1.917 177.877 176.094 -0.223 0.000 1.106 53 V CA 0.837 62.994 62.300 -0.238 0.000 1.141 53 V CB -0.753 30.819 31.823 -0.418 0.000 0.808 53 V HN -0.033 nan 8.190 nan 0.000 0.501 54 F N 1.960 121.844 119.950 -0.109 0.000 2.269 54 F HA -0.021 4.507 4.527 0.001 0.000 0.301 54 F C 2.344 178.165 175.800 0.034 0.000 1.082 54 F CA 1.439 59.383 58.000 -0.095 0.000 1.360 54 F CB -0.921 37.979 39.000 -0.167 0.000 1.041 54 F HN 0.295 nan 8.300 nan 0.000 0.512 55 G N 0.193 109.111 108.800 0.197 0.000 2.679 55 G HA2 -0.107 3.853 3.960 0.001 0.000 0.212 55 G HA3 -0.107 3.853 3.960 0.001 0.000 0.212 55 G C 1.201 176.238 174.900 0.228 0.000 1.137 55 G CA 0.424 45.650 45.100 0.210 0.000 0.787 55 G HN 0.500 nan 8.290 nan 0.000 0.534 56 R N -1.254 119.347 120.500 0.169 0.000 2.508 56 R HA 0.336 4.676 4.340 0.001 0.000 0.420 56 R C -0.468 175.954 176.300 0.202 0.000 0.866 56 R CA -0.313 55.911 56.100 0.207 0.000 1.103 56 R CB -0.077 30.439 30.300 0.361 0.000 1.657 56 R HN 0.042 nan 8.270 nan 0.000 0.562 57 S N 0.579 116.322 115.700 0.071 0.000 2.651 57 S HA 0.389 4.860 4.470 0.001 0.000 0.291 57 S C -1.071 173.402 174.600 -0.210 0.000 1.141 57 S CA -0.604 57.625 58.200 0.049 0.000 1.027 57 S CB 0.798 64.047 63.200 0.081 0.000 1.043 57 S HN 0.259 nan 8.310 nan 0.000 0.530 58 W N 2.326 123.405 121.300 -0.368 0.000 2.388 58 W HA 0.486 5.146 4.660 0.001 0.000 0.308 58 W C -0.646 175.933 176.519 0.101 0.000 1.263 58 W CA -0.285 56.914 57.345 -0.242 0.000 1.286 58 W CB 0.149 29.289 29.460 -0.534 0.000 1.294 58 W HN 0.277 nan 8.180 nan 0.000 0.493 59 L N 5.093 126.509 121.223 0.322 0.000 2.346 59 L HA 0.429 4.769 4.340 0.001 0.000 0.276 59 L C -0.312 176.552 176.870 -0.011 0.000 1.006 59 L CA -1.378 53.565 54.840 0.171 0.000 0.817 59 L CB 1.260 43.355 42.059 0.059 0.000 1.272 59 L HN 0.202 nan 8.230 nan 0.000 0.421 60 L N 3.425 124.497 121.223 -0.253 0.000 2.367 60 L HA 0.225 4.566 4.340 0.001 0.000 0.275 60 L C 0.276 176.984 176.870 -0.269 0.000 1.129 60 L CA 0.610 55.087 54.840 -0.604 0.000 0.839 60 L CB 0.623 42.322 42.059 -0.600 0.000 1.133 60 L HN 0.606 nan 8.230 nan 0.000 0.453 61 L N 4.547 125.628 121.223 -0.235 0.000 2.672 61 L HA 0.542 4.882 4.340 0.001 0.000 0.236 61 L C 1.019 177.819 176.870 -0.117 0.000 1.092 61 L CA 0.383 55.145 54.840 -0.130 0.000 0.887 61 L CB -0.021 41.962 42.059 -0.126 0.000 1.168 61 L HN 0.909 nan 8.230 nan 0.000 0.502 62 G N -1.310 107.437 108.800 -0.089 0.000 2.384 62 G HA2 0.004 3.964 3.960 0.001 0.000 0.150 62 G HA3 0.004 3.964 3.960 0.001 0.000 0.150 62 G C -1.630 173.368 174.900 0.164 0.000 1.269 62 G CA -0.614 44.448 45.100 -0.062 0.000 1.094 62 G HN 0.025 nan 8.290 nan 0.000 0.467 63 H N 0.527 119.721 119.070 0.207 0.000 2.865 63 H HA 0.482 5.039 4.556 0.001 0.000 0.372 63 H C 0.862 176.201 175.328 0.019 0.000 1.173 63 H CA -0.149 55.939 56.048 0.067 0.000 1.147 63 H CB 2.348 32.051 29.762 -0.098 0.000 1.805 63 H HN 0.602 nan 8.280 nan 0.000 0.553 64 E N 0.791 120.849 120.200 -0.236 0.000 2.160 64 E HA -0.138 4.213 4.350 0.001 0.000 0.195 64 E C 1.519 178.153 176.600 0.057 0.000 0.991 64 E CA 1.546 57.900 56.400 -0.077 0.000 0.810 64 E CB 0.260 29.869 29.700 -0.152 0.000 0.742 64 E HN 0.542 nan 8.360 nan 0.000 0.466 65 S N -0.775 115.052 115.700 0.211 0.000 2.607 65 S HA -0.052 4.418 4.470 0.001 0.000 0.224 65 S C 1.305 175.859 174.600 -0.077 0.000 0.969 65 S CA 0.368 58.599 58.200 0.052 0.000 0.927 65 S CB -0.269 62.933 63.200 0.003 0.000 0.772 65 S HN 0.348 nan 8.310 nan 0.000 0.533 66 H N 1.073 120.150 119.070 0.013 0.000 2.470 66 H HA 0.177 4.733 4.556 0.001 0.000 0.289 66 H C 0.717 176.013 175.328 -0.055 0.000 1.033 66 H CA 1.114 57.123 56.048 -0.065 0.000 1.331 66 H CB 0.383 30.071 29.762 -0.125 0.000 1.414 66 H HN 0.469 nan 8.280 nan 0.000 0.545 67 V N -1.295 118.670 119.914 0.084 0.000 2.405 67 V HA 0.234 4.354 4.120 0.001 0.000 0.253 67 V C -2.298 173.815 176.094 0.032 0.000 0.963 67 V CA -1.403 60.925 62.300 0.046 0.000 1.003 67 V CB 1.310 33.169 31.823 0.059 0.000 1.251 67 V HN 0.052 nan 8.190 nan 0.000 0.520 68 P HA 0.042 nan 4.420 nan 0.000 0.215 68 P C 0.393 177.701 177.300 0.015 0.000 1.157 68 P CA 1.300 64.407 63.100 0.011 0.000 0.856 68 P CB 0.595 32.295 31.700 -0.001 0.000 0.786 69 E N -0.265 119.943 120.200 0.014 0.000 2.302 69 E HA 0.236 4.587 4.350 0.001 0.000 0.255 69 E C -0.024 176.599 176.600 0.037 0.000 1.099 69 E CA -0.468 55.943 56.400 0.019 0.000 0.929 69 E CB -0.244 29.463 29.700 0.010 0.000 1.203 69 E HN -0.110 nan 8.360 nan 0.000 0.459 70 T N 0.707 115.285 114.554 0.041 0.000 2.817 70 T HA 0.343 4.694 4.350 0.001 0.000 0.295 70 T C 1.056 175.803 174.700 0.078 0.000 0.958 70 T CA 0.868 63.005 62.100 0.061 0.000 1.157 70 T CB 0.130 69.028 68.868 0.051 0.000 0.898 70 T HN 0.708 nan 8.240 nan 0.000 0.536 71 G N 3.614 112.487 108.800 0.123 0.000 2.234 71 G HA2 -0.208 3.752 3.960 0.001 0.000 0.235 71 G HA3 -0.208 3.752 3.960 0.001 0.000 0.235 71 G C -0.104 174.932 174.900 0.226 0.000 0.997 71 G CA -0.441 44.761 45.100 0.171 0.000 0.623 71 G HN 0.673 nan 8.290 nan 0.000 0.514 72 D N 1.275 121.747 120.400 0.120 0.000 2.493 72 D HA 0.491 5.131 4.640 0.001 0.000 0.240 72 D C 0.616 176.997 176.300 0.134 0.000 1.142 72 D CA 0.855 54.871 54.000 0.026 0.000 0.872 72 D CB 0.243 41.032 40.800 -0.020 0.000 1.173 72 D HN 0.522 nan 8.370 nan 0.000 0.467 73 F N 0.292 120.303 119.950 0.102 0.000 2.664 73 F HA 0.755 5.283 4.527 0.001 0.000 0.329 73 F C -1.391 174.438 175.800 0.049 0.000 1.090 73 F CA -1.545 56.519 58.000 0.108 0.000 0.978 73 F CB 1.156 40.302 39.000 0.244 0.000 1.378 73 F HN 0.101 nan 8.300 nan 0.000 0.495 74 L N 1.948 123.350 121.223 0.299 0.000 2.580 74 L HA 0.756 5.096 4.340 0.001 0.000 0.266 74 L C -1.062 175.891 176.870 0.139 0.000 0.955 74 L CA -0.536 54.400 54.840 0.162 0.000 0.886 74 L CB 1.558 43.620 42.059 0.005 0.000 1.263 74 L HN 1.069 nan 8.230 nan 0.000 0.406 75 A N 3.279 126.211 122.820 0.187 0.000 2.354 75 A HA 0.665 4.986 4.320 0.001 0.000 0.281 75 A C 0.139 177.791 177.584 0.114 0.000 1.174 75 A CA 0.555 52.627 52.037 0.059 0.000 0.828 75 A CB 0.535 19.581 19.000 0.077 0.000 1.099 75 A HN 0.767 nan 8.150 nan 0.000 0.516 76 T N 1.236 115.739 114.554 -0.084 0.000 2.564 76 T HA 0.702 5.053 4.350 0.001 0.000 0.265 76 T C -1.567 172.775 174.700 -0.597 0.000 0.908 76 T CA -0.315 61.695 62.100 -0.149 0.000 1.166 76 T CB 0.506 69.347 68.868 -0.045 0.000 1.497 76 T HN 0.490 nan 8.240 nan 0.000 0.484 77 Y N 0.055 119.976 120.300 -0.631 0.000 2.534 77 Y HA 0.645 5.196 4.550 0.001 0.000 0.345 77 Y C -0.266 175.451 175.900 -0.304 0.000 1.031 77 Y CA -0.847 56.891 58.100 -0.604 0.000 1.022 77 Y CB 2.289 40.070 38.460 -1.131 0.000 1.292 77 Y HN 0.423 nan 8.280 nan 0.000 0.459 78 M N 3.333 122.935 119.600 0.002 0.000 2.065 78 M HA 0.442 4.923 4.480 0.001 0.000 0.308 78 M C 0.515 176.877 176.300 0.103 0.000 0.939 78 M CA -0.020 55.325 55.300 0.076 0.000 0.890 78 M CB 0.872 33.531 32.600 0.098 0.000 1.383 78 M HN 1.004 nan 8.290 nan 0.000 0.381 79 G N 1.832 110.593 108.800 -0.064 0.000 2.588 79 G HA2 -0.226 3.734 3.960 0.001 0.000 0.273 79 G HA3 -0.226 3.734 3.960 0.001 0.000 0.273 79 G C 0.311 175.071 174.900 -0.234 0.000 1.211 79 G CA 0.022 44.899 45.100 -0.372 0.000 0.958 79 G HN 0.649 nan 8.290 nan 0.000 0.543 80 E N 1.508 121.634 120.200 -0.122 0.000 2.501 80 E HA 0.149 4.499 4.350 0.001 0.000 0.201 80 E C -0.569 176.127 176.600 0.160 0.000 1.016 80 E CA -0.156 56.232 56.400 -0.019 0.000 0.920 80 E CB 0.437 30.125 29.700 -0.019 0.000 1.023 80 E HN 0.448 nan 8.360 nan 0.000 0.474 81 D N 3.578 124.062 120.400 0.140 0.000 2.316 81 D HA 0.123 4.763 4.640 0.001 0.000 0.245 81 D C -2.269 174.025 176.300 -0.011 0.000 1.171 81 D CA -1.566 52.491 54.000 0.095 0.000 0.856 81 D CB 1.327 42.189 40.800 0.103 0.000 1.090 81 D HN -0.011 nan 8.370 nan 0.000 0.476 82 P HA 0.015 nan 4.420 nan 0.000 0.271 82 P C -0.291 176.795 177.300 -0.357 0.000 1.220 82 P CA -0.273 62.423 63.100 -0.673 0.000 0.768 82 P CB 1.032 32.462 31.700 -0.450 0.000 0.848 83 V N 1.379 121.039 119.914 -0.423 0.000 3.040 83 V HA 0.657 4.778 4.120 0.001 0.000 0.312 83 V C -0.646 175.210 176.094 -0.396 0.000 1.115 83 V CA -1.126 60.994 62.300 -0.299 0.000 0.998 83 V CB 2.231 33.924 31.823 -0.218 0.000 1.042 83 V HN 0.200 nan 8.190 nan 0.000 0.433 84 V N 3.659 123.221 119.914 -0.587 0.000 2.409 84 V HA 0.507 4.628 4.120 0.001 0.000 0.291 84 V C -0.066 175.654 176.094 -0.623 0.000 1.020 84 V CA -0.326 61.563 62.300 -0.685 0.000 0.848 84 V CB 1.468 32.611 31.823 -1.133 0.000 0.990 84 V HN 1.022 nan 8.190 nan 0.000 0.430 85 M N 6.319 125.740 119.600 -0.298 0.000 2.088 85 M HA 0.714 5.194 4.480 0.001 0.000 0.346 85 M C -1.401 174.879 176.300 -0.034 0.000 1.111 85 M CA -0.317 54.879 55.300 -0.173 0.000 1.017 85 M CB 1.247 33.786 32.600 -0.102 0.000 1.568 85 M HN 0.574 nan 8.290 nan 0.000 0.445 86 V N 5.713 125.626 119.914 -0.002 0.000 2.733 86 V HA 0.582 4.703 4.120 0.001 0.000 0.306 86 V C -1.140 175.043 176.094 0.149 0.000 1.084 86 V CA -0.785 61.612 62.300 0.162 0.000 0.905 86 V CB 2.126 34.131 31.823 0.304 0.000 1.010 86 V HN 0.982 nan 8.190 nan 0.000 0.424 87 R N 5.103 125.691 120.500 0.146 0.000 2.438 87 R HA 0.460 4.800 4.340 0.001 0.000 0.287 87 R C 0.071 176.447 176.300 0.127 0.000 1.077 87 R CA 0.125 56.291 56.100 0.110 0.000 1.034 87 R CB 0.737 31.085 30.300 0.081 0.000 0.993 87 R HN 0.798 nan 8.270 nan 0.000 0.459 88 Q N 2.701 122.562 119.800 0.102 0.000 2.166 88 Q HA 0.202 4.542 4.340 0.001 0.000 0.226 88 Q C 0.467 176.511 176.000 0.073 0.000 0.989 88 Q CA -0.667 55.196 55.803 0.100 0.000 0.966 88 Q CB 0.527 29.319 28.738 0.090 0.000 1.173 88 Q HN 0.501 nan 8.270 nan 0.000 0.509 89 K N 1.042 121.482 120.400 0.066 0.000 2.025 89 K HA -0.131 4.190 4.320 0.001 0.000 0.207 89 K C 1.144 177.766 176.600 0.037 0.000 1.049 89 K CA 1.623 57.939 56.287 0.047 0.000 0.933 89 K CB -0.337 32.188 32.500 0.043 0.000 0.714 89 K HN 0.667 nan 8.250 nan 0.000 0.438 90 D N 0.589 121.010 120.400 0.036 0.000 2.390 90 D HA -0.110 4.530 4.640 0.001 0.000 0.235 90 D C 0.005 176.320 176.300 0.025 0.000 1.040 90 D CA 0.381 54.397 54.000 0.027 0.000 0.923 90 D CB -0.175 40.641 40.800 0.026 0.000 0.886 90 D HN 0.166 nan 8.370 nan 0.000 0.532 91 K N -1.308 119.110 120.400 0.030 0.000 3.500 91 K HA -0.173 4.148 4.320 0.001 0.000 0.313 91 K C -0.091 176.524 176.600 0.025 0.000 1.338 91 K CA 0.909 57.211 56.287 0.026 0.000 0.963 91 K CB -2.156 30.353 32.500 0.014 0.000 1.267 91 K HN 0.486 nan 8.250 nan 0.000 0.448 92 S N 0.542 116.261 115.700 0.032 0.000 2.601 92 S HA 0.579 5.049 4.470 0.001 0.000 0.271 92 S C 0.333 174.960 174.600 0.045 0.000 1.305 92 S CA -0.887 57.333 58.200 0.033 0.000 1.022 92 S CB 1.291 64.512 63.200 0.035 0.000 0.940 92 S HN 0.244 nan 8.310 nan 0.000 0.525 93 I N 1.744 122.337 120.570 0.039 0.000 2.321 93 I HA 0.362 4.532 4.170 0.001 0.000 0.291 93 I C 0.364 176.508 176.117 0.045 0.000 0.998 93 I CA -0.424 60.901 61.300 0.041 0.000 1.227 93 I CB 1.209 39.223 38.000 0.024 0.000 1.368 93 I HN 0.581 nan 8.210 nan 0.000 0.466 94 K N 5.051 125.488 120.400 0.063 0.000 2.164 94 K HA 0.730 5.050 4.320 0.001 0.000 0.258 94 K C -1.253 175.347 176.600 -0.000 0.000 0.951 94 K CA -0.708 55.625 56.287 0.077 0.000 0.844 94 K CB 2.533 35.131 32.500 0.164 0.000 1.099 94 K HN 0.279 nan 8.250 nan 0.000 0.435 95 V N 4.806 124.700 119.914 -0.033 0.000 2.525 95 V HA 0.484 4.605 4.120 0.001 0.000 0.299 95 V C -1.046 174.984 176.094 -0.107 0.000 1.034 95 V CA -0.849 61.328 62.300 -0.204 0.000 0.863 95 V CB 0.810 32.489 31.823 -0.239 0.000 0.999 95 V HN 0.693 nan 8.190 nan 0.000 0.423 96 F N 3.249 123.134 119.950 -0.108 0.000 2.629 96 F HA 0.838 5.366 4.527 0.001 0.000 0.316 96 F C -0.921 174.896 175.800 0.028 0.000 1.081 96 F CA -1.762 56.226 58.000 -0.020 0.000 0.954 96 F CB 1.320 40.282 39.000 -0.063 0.000 1.337 96 F HN 0.339 nan 8.300 nan 0.000 0.474 97 L N 2.781 124.261 121.223 0.428 0.000 2.462 97 L HA 0.229 4.569 4.340 0.001 0.000 0.272 97 L C 0.504 177.459 176.870 0.141 0.000 1.166 97 L CA 0.338 55.334 54.840 0.260 0.000 0.880 97 L CB -0.107 42.039 42.059 0.146 0.000 1.142 97 L HN 0.753 nan 8.230 nan 0.000 0.473 98 N N 5.149 123.839 118.700 -0.017 0.000 3.193 98 N HA 0.058 4.798 4.740 0.001 0.000 0.312 98 N C -1.012 174.476 175.510 -0.036 0.000 1.261 98 N CA 0.277 53.286 53.050 -0.067 0.000 1.208 98 N CB -0.313 38.070 38.487 -0.174 0.000 1.471 98 N HN 0.707 nan 8.380 nan 0.000 0.548 99 Q N 1.009 120.805 119.800 -0.006 0.000 2.280 99 Q HA 0.176 4.517 4.340 0.001 0.000 0.259 99 Q C -1.329 174.686 176.000 0.026 0.000 0.964 99 Q CA -0.650 55.159 55.803 0.009 0.000 0.844 99 Q CB 1.373 30.116 28.738 0.008 0.000 1.334 99 Q HN 0.372 nan 8.270 nan 0.000 0.423 100 C N 3.986 123.328 119.300 0.071 0.000 2.637 100 C HA 0.286 4.747 4.460 0.001 0.000 0.418 100 C C 1.486 176.576 174.990 0.167 0.000 1.319 100 C CA -0.046 59.078 59.018 0.177 0.000 1.949 100 C CB -0.084 27.804 27.740 0.247 0.000 2.639 100 C HN 0.981 nan 8.230 nan 0.000 0.594 101 R N 1.793 122.468 120.500 0.293 0.000 2.323 101 R HA -0.033 4.308 4.340 0.001 0.000 0.198 101 R C 1.916 178.324 176.300 0.180 0.000 0.988 101 R CA 0.462 56.755 56.100 0.322 0.000 1.041 101 R CB -0.328 30.321 30.300 0.582 0.000 0.926 101 R HN 0.868 nan 8.270 nan 0.000 0.476 102 H N -0.082 118.819 119.070 -0.283 0.000 2.276 102 H HA 0.009 4.566 4.556 0.001 0.000 0.307 102 H C 1.146 176.248 175.328 -0.378 0.000 1.061 102 H CA 1.218 56.847 56.048 -0.698 0.000 1.336 102 H CB 0.552 29.315 29.762 -1.665 0.000 1.396 102 H HN -0.082 nan 8.280 nan 0.000 0.503 103 R N -1.073 119.160 120.500 -0.444 0.000 2.539 103 R HA 0.177 4.517 4.340 0.001 0.000 0.342 103 R C 0.349 176.626 176.300 -0.040 0.000 0.941 103 R CA 0.625 56.539 56.100 -0.310 0.000 1.146 103 R CB 0.979 31.048 30.300 -0.385 0.000 1.541 103 R HN 0.614 nan 8.270 nan 0.000 0.525 104 G N 0.825 109.628 108.800 0.004 0.000 2.138 104 G HA2 -0.252 3.708 3.960 0.001 0.000 0.193 104 G HA3 -0.252 3.708 3.960 0.001 0.000 0.193 104 G C -0.146 174.790 174.900 0.060 0.000 0.998 104 G CA 0.160 45.282 45.100 0.037 0.000 0.668 104 G HN 0.173 nan 8.290 nan 0.000 0.516 105 M N 1.453 121.117 119.600 0.106 0.000 2.217 105 M HA 0.530 5.011 4.480 0.001 0.000 0.354 105 M C 0.861 177.207 176.300 0.077 0.000 1.225 105 M CA -0.972 54.389 55.300 0.101 0.000 1.137 105 M CB 0.464 33.172 32.600 0.180 0.000 1.576 105 M HN 0.265 nan 8.290 nan 0.000 0.461 106 R N 4.359 124.886 120.500 0.045 0.000 2.480 106 R HA 0.041 4.382 4.340 0.001 0.000 0.303 106 R C 0.463 176.795 176.300 0.054 0.000 0.985 106 R CA 0.224 56.341 56.100 0.028 0.000 1.051 106 R CB -0.040 30.269 30.300 0.016 0.000 0.935 106 R HN 0.953 nan 8.270 nan 0.000 0.410 107 I N 2.932 123.522 120.570 0.033 0.000 2.235 107 I HA -0.158 4.012 4.170 0.001 0.000 0.241 107 I C 1.066 177.250 176.117 0.111 0.000 1.085 107 I CA 0.629 61.971 61.300 0.070 0.000 1.378 107 I CB 0.041 38.000 38.000 -0.068 0.000 1.076 107 I HN 0.539 nan 8.210 nan 0.000 0.415 108 C N 2.102 121.414 119.300 0.021 0.000 2.265 108 C HA 0.324 4.785 4.460 0.001 0.000 0.332 108 C C 1.580 176.578 174.990 0.014 0.000 1.248 108 C CA -0.471 58.560 59.018 0.022 0.000 1.727 108 C CB -0.287 27.360 27.740 -0.155 0.000 2.348 108 C HN 0.370 nan 8.230 nan 0.000 0.519 109 R N 2.620 123.151 120.500 0.052 0.000 2.365 109 R HA 0.140 4.480 4.340 0.001 0.000 0.223 109 R C 0.909 177.267 176.300 0.097 0.000 0.899 109 R CA 0.071 56.211 56.100 0.067 0.000 1.059 109 R CB 0.387 30.727 30.300 0.066 0.000 1.086 109 R HN 0.805 nan 8.270 nan 0.000 0.522 110 S N -0.551 115.235 115.700 0.144 0.000 2.730 110 S HA 0.249 4.719 4.470 0.001 0.000 0.284 110 S C 0.209 174.959 174.600 0.250 0.000 1.153 110 S CA -0.900 57.423 58.200 0.205 0.000 0.995 110 S CB 1.591 64.960 63.200 0.281 0.000 1.058 110 S HN -0.158 nan 8.310 nan 0.000 0.552 111 D N 0.952 121.472 120.400 0.201 0.000 2.110 111 D HA 0.363 5.004 4.640 0.001 0.000 0.202 111 D C 0.700 177.125 176.300 0.209 0.000 0.975 111 D CA 1.592 55.688 54.000 0.159 0.000 0.839 111 D CB -0.252 40.578 40.800 0.049 0.000 0.996 111 D HN 0.785 nan 8.370 nan 0.000 0.464 112 A N -1.441 121.447 122.820 0.113 0.000 2.609 112 A HA 0.723 5.044 4.320 0.001 0.000 0.291 112 A C -0.033 177.247 177.584 -0.506 0.000 1.096 112 A CA 0.063 51.983 52.037 -0.195 0.000 0.684 112 A CB 1.717 20.625 19.000 -0.154 0.000 1.282 112 A HN 0.371 nan 8.150 nan 0.000 0.412 113 G N -0.030 108.146 108.800 -1.040 0.000 2.332 113 G HA2 0.279 4.240 3.960 0.001 0.000 0.265 113 G HA3 0.279 4.240 3.960 0.001 0.000 0.265 113 G C -1.566 172.804 174.900 -0.884 0.000 1.329 113 G CA -0.177 44.468 45.100 -0.758 0.000 0.949 113 G HN 1.052 nan 8.290 nan 0.000 0.476 114 N N 0.335 118.857 118.700 -0.297 0.000 2.342 114 N HA 0.649 5.390 4.740 0.001 0.000 0.293 114 N C -0.495 175.147 175.510 0.219 0.000 1.026 114 N CA 0.139 53.174 53.050 -0.026 0.000 0.857 114 N CB 1.928 40.402 38.487 -0.021 0.000 1.256 114 N HN 1.101 nan 8.380 nan 0.000 0.484 115 A N 2.756 125.725 122.820 0.248 0.000 2.365 115 A HA 0.433 4.754 4.320 0.001 0.000 0.318 115 A C 0.172 177.718 177.584 -0.063 0.000 1.091 115 A CA -0.510 51.521 52.037 -0.011 0.000 0.763 115 A CB 1.625 20.317 19.000 -0.513 0.000 1.248 115 A HN 0.736 nan 8.150 nan 0.000 0.442 116 K N 0.307 120.648 120.400 -0.098 0.000 2.308 116 K HA 0.524 4.845 4.320 0.001 0.000 0.197 116 K C 0.448 177.002 176.600 -0.076 0.000 1.049 116 K CA 1.352 57.608 56.287 -0.052 0.000 0.991 116 K CB 0.656 33.141 32.500 -0.026 0.000 0.836 116 K HN 0.959 nan 8.250 nan 0.000 0.500 117 A N -0.586 122.118 122.820 -0.193 0.000 2.599 117 A HA 0.687 5.008 4.320 0.001 0.000 0.290 117 A C -1.705 175.660 177.584 -0.365 0.000 1.101 117 A CA -0.751 51.205 52.037 -0.136 0.000 0.674 117 A CB 0.679 19.672 19.000 -0.011 0.000 1.277 117 A HN 0.019 nan 8.150 nan 0.000 0.419 118 F N 0.883 120.909 119.950 0.127 0.000 2.496 118 F HA 0.531 5.059 4.527 0.001 0.000 0.341 118 F C 0.275 176.223 175.800 0.246 0.000 1.134 118 F CA -0.143 57.941 58.000 0.139 0.000 0.968 118 F CB 2.633 41.710 39.000 0.127 0.000 1.205 118 F HN 0.390 nan 8.300 nan 0.000 0.436 119 T N 2.298 117.038 114.554 0.311 0.000 2.779 119 T HA 0.182 4.532 4.350 0.001 0.000 0.280 119 T C -0.493 174.386 174.700 0.298 0.000 0.987 119 T CA -0.508 61.761 62.100 0.283 0.000 0.966 119 T CB 1.161 70.124 68.868 0.158 0.000 0.933 119 T HN 0.730 nan 8.240 nan 0.000 0.442 120 C N 3.936 123.460 119.300 0.372 0.000 2.653 120 C HA 0.255 4.715 4.460 0.001 0.000 0.421 120 C C 2.119 177.254 174.990 0.242 0.000 1.334 120 C CA 0.172 59.386 59.018 0.327 0.000 1.885 120 C CB -0.704 27.283 27.740 0.412 0.000 2.645 120 C HN 1.056 nan 8.230 nan 0.000 0.601 121 S N 3.990 119.807 115.700 0.194 0.000 2.528 121 S HA -0.059 4.411 4.470 0.001 0.000 0.219 121 S C 1.402 176.101 174.600 0.165 0.000 0.985 121 S CA 0.511 58.798 58.200 0.144 0.000 0.914 121 S CB -0.410 62.844 63.200 0.091 0.000 0.776 121 S HN 0.953 nan 8.310 nan 0.000 0.526 122 Y N 1.316 121.629 120.300 0.022 0.000 2.177 122 Y HA 0.013 4.563 4.550 0.001 0.000 0.291 122 Y C 1.664 177.374 175.900 -0.317 0.000 1.117 122 Y CA 1.123 59.151 58.100 -0.122 0.000 1.114 122 Y CB 0.285 38.738 38.460 -0.012 0.000 1.017 122 Y HN 0.420 nan 8.280 nan 0.000 0.505 123 H N -1.575 117.571 119.070 0.127 0.000 3.078 123 H HA 0.282 4.838 4.556 0.001 0.000 0.263 123 H C 0.944 176.373 175.328 0.168 0.000 1.177 123 H CA 0.408 56.481 56.048 0.041 0.000 1.128 123 H CB 1.084 30.750 29.762 -0.160 0.000 1.623 123 H HN 0.461 nan 8.280 nan 0.000 0.592 124 G N 0.243 109.209 108.800 0.277 0.000 2.148 124 G HA2 -0.287 3.674 3.960 0.001 0.000 0.254 124 G HA3 -0.287 3.674 3.960 0.001 0.000 0.254 124 G C -0.429 174.646 174.900 0.292 0.000 0.981 124 G CA -0.231 45.015 45.100 0.243 0.000 0.670 124 G HN 0.226 nan 8.290 nan 0.000 0.528 125 W N 1.153 122.470 121.300 0.029 0.000 2.591 125 W HA 0.576 5.237 4.660 0.001 0.000 0.330 125 W C 0.715 177.084 176.519 -0.250 0.000 1.435 125 W CA -0.175 57.101 57.345 -0.115 0.000 1.350 125 W CB -0.167 29.255 29.460 -0.064 0.000 1.434 125 W HN 0.636 nan 8.180 nan 0.000 0.553 126 A N 4.984 127.691 122.820 -0.188 0.000 2.303 126 A HA 0.805 5.125 4.320 0.001 0.000 0.317 126 A C -1.542 175.777 177.584 -0.441 0.000 1.149 126 A CA -0.367 51.570 52.037 -0.167 0.000 0.822 126 A CB 0.671 19.634 19.000 -0.061 0.000 1.131 126 A HN 0.510 nan 8.150 nan 0.000 0.493 127 Y N 0.204 120.574 120.300 0.118 0.000 2.545 127 Y HA 0.438 4.989 4.550 0.001 0.000 0.348 127 Y C 0.007 175.980 175.900 0.121 0.000 1.002 127 Y CA -1.061 57.092 58.100 0.088 0.000 1.039 127 Y CB 1.659 40.156 38.460 0.062 0.000 1.271 127 Y HN 0.807 nan 8.280 nan 0.000 0.467 128 D N 0.751 121.296 120.400 0.241 0.000 2.432 128 D HA 0.127 4.767 4.640 0.001 0.000 0.258 128 D C 1.054 177.554 176.300 0.334 0.000 1.146 128 D CA -0.626 53.500 54.000 0.209 0.000 1.015 128 D CB 0.768 41.639 40.800 0.118 0.000 1.107 128 D HN 0.652 nan 8.370 nan 0.000 0.529 129 I N -3.312 117.456 120.570 0.330 0.000 3.010 129 I HA -0.042 4.128 4.170 0.001 0.000 0.271 129 I C 1.619 177.974 176.117 0.397 0.000 1.293 129 I CA 1.050 62.648 61.300 0.497 0.000 1.452 129 I CB -0.469 37.737 38.000 0.344 0.000 1.082 129 I HN 0.311 nan 8.210 nan 0.000 0.484 130 A N 1.325 124.278 122.820 0.222 0.000 2.132 130 A HA 0.435 4.755 4.320 0.001 0.000 0.213 130 A C 1.996 179.558 177.584 -0.038 0.000 1.154 130 A CA 0.655 52.779 52.037 0.145 0.000 0.753 130 A CB -0.549 18.504 19.000 0.089 0.000 0.826 130 A HN 0.819 nan 8.150 nan 0.000 0.469 131 G N -2.465 106.156 108.800 -0.298 0.000 2.132 131 G HA2 0.127 4.088 3.960 0.001 0.000 0.234 131 G HA3 0.127 4.088 3.960 0.001 0.000 0.234 131 G C 0.247 174.936 174.900 -0.352 0.000 0.989 131 G CA 0.838 45.341 45.100 -0.996 0.000 0.676 131 G HN 1.275 nan 8.290 nan 0.000 0.522 132 K N -0.005 120.363 120.400 -0.055 0.000 2.201 132 K HA 0.825 5.146 4.320 0.001 0.000 0.278 132 K C 0.285 176.973 176.600 0.146 0.000 1.027 132 K CA -0.376 55.940 56.287 0.049 0.000 0.909 132 K CB 1.311 33.820 32.500 0.015 0.000 1.062 132 K HN 1.267 nan 8.250 nan 0.000 0.465 133 L N 4.309 125.613 121.223 0.135 0.000 2.565 133 L HA 0.157 4.497 4.340 0.001 0.000 0.275 133 L C 1.204 177.973 176.870 -0.169 0.000 1.137 133 L CA 0.298 55.068 54.840 -0.117 0.000 0.915 133 L CB 0.365 42.374 42.059 -0.083 0.000 1.232 133 L HN 0.593 nan 8.230 nan 0.000 0.473 134 V N 1.617 121.417 119.914 -0.189 0.000 3.125 134 V HA 0.313 4.434 4.120 0.001 0.000 0.249 134 V C 0.743 176.734 176.094 -0.172 0.000 1.113 134 V CA 0.252 62.470 62.300 -0.135 0.000 1.106 134 V CB -0.430 31.351 31.823 -0.069 0.000 0.768 134 V HN 0.840 nan 8.190 nan 0.000 0.468 135 N N -0.103 118.456 118.700 -0.236 0.000 2.287 135 N HA 0.472 5.212 4.740 0.001 0.000 0.289 135 N C -1.987 173.321 175.510 -0.338 0.000 1.066 135 N CA -0.143 52.769 53.050 -0.231 0.000 0.841 135 N CB 3.049 41.442 38.487 -0.156 0.000 1.599 135 N HN 0.056 nan 8.380 nan 0.000 0.476 136 V N 4.120 123.822 119.914 -0.354 0.000 2.447 136 V HA 0.387 4.507 4.120 0.001 0.000 0.292 136 V C -2.234 173.706 176.094 -0.255 0.000 1.021 136 V CA -1.560 60.446 62.300 -0.491 0.000 0.850 136 V CB 1.646 33.028 31.823 -0.736 0.000 1.005 136 V HN 0.591 nan 8.190 nan 0.000 0.426 137 P HA 0.188 nan 4.420 nan 0.000 0.264 137 P C -0.057 177.210 177.300 -0.055 0.000 1.183 137 P CA 0.248 63.238 63.100 -0.183 0.000 0.763 137 P CB -0.070 31.611 31.700 -0.031 0.000 0.807 138 F N -0.210 119.705 119.950 -0.059 0.000 3.027 138 F HA -0.238 4.290 4.527 0.001 0.000 0.276 138 F C 1.542 177.280 175.800 -0.103 0.000 0.967 138 F CA 0.736 58.697 58.000 -0.066 0.000 0.929 138 F CB -1.929 37.042 39.000 -0.049 0.000 0.873 138 F HN 0.441 nan 8.300 nan 0.000 0.787 139 E N 1.055 121.237 120.200 -0.031 0.000 2.028 139 E HA -0.188 4.162 4.350 0.001 0.000 0.190 139 E C 2.456 179.034 176.600 -0.037 0.000 0.984 139 E CA 1.552 57.906 56.400 -0.077 0.000 0.800 139 E CB 0.055 29.704 29.700 -0.085 0.000 0.758 139 E HN 0.587 nan 8.360 nan 0.000 0.448 140 K N 0.894 121.285 120.400 -0.014 0.000 2.097 140 K HA -0.171 4.149 4.320 0.001 0.000 0.206 140 K C 1.769 178.375 176.600 0.010 0.000 1.049 140 K CA 1.812 58.098 56.287 -0.001 0.000 0.933 140 K CB -0.706 31.792 32.500 -0.004 0.000 0.717 140 K HN 0.132 nan 8.250 nan 0.000 0.442 141 E N -0.397 119.827 120.200 0.040 0.000 2.208 141 E HA 0.222 4.572 4.350 0.001 0.000 0.193 141 E C 0.835 177.439 176.600 0.007 0.000 0.988 141 E CA 0.878 57.307 56.400 0.048 0.000 0.828 141 E CB 0.218 29.994 29.700 0.126 0.000 0.763 141 E HN 0.697 nan 8.360 nan 0.000 0.478 154 D N 5.321 125.420 120.400 -0.502 0.000 2.492 154 D HA 0.360 5.000 4.640 0.001 0.000 0.248 154 D C 0.439 176.382 176.300 -0.594 0.000 1.101 154 D CA -0.418 53.312 54.000 -0.449 0.000 0.840 154 D CB 2.118 42.816 40.800 -0.171 0.000 1.209 154 D HN 0.675 nan 8.370 nan 0.000 0.524 155 K N 1.800 121.847 120.400 -0.589 0.000 2.280 155 K HA -0.086 4.235 4.320 0.001 0.000 0.202 155 K C 1.513 178.020 176.600 -0.155 0.000 1.047 155 K CA 1.006 57.060 56.287 -0.388 0.000 0.942 155 K CB 0.149 32.471 32.500 -0.295 0.000 0.739 155 K HN 0.401 nan 8.250 nan 0.000 0.457 156 A N 1.216 123.950 122.820 -0.144 0.000 2.119 156 A HA -0.113 4.207 4.320 0.001 0.000 0.217 156 A C 1.380 178.911 177.584 -0.089 0.000 1.153 156 A CA 1.028 53.013 52.037 -0.088 0.000 0.692 156 A CB -0.053 18.897 19.000 -0.083 0.000 0.799 156 A HN 0.268 nan 8.150 nan 0.000 0.458 157 E N -2.715 117.411 120.200 -0.123 0.000 2.481 157 E HA 0.039 4.389 4.350 0.001 0.000 0.198 157 E C -0.254 176.097 176.600 -0.416 0.000 1.027 157 E CA -0.145 56.103 56.400 -0.252 0.000 0.900 157 E CB 0.130 29.652 29.700 -0.297 0.000 0.993 157 E HN 0.836 nan 8.360 nan 0.000 0.482 158 W N 0.477 121.752 121.300 -0.041 0.000 2.190 158 W HA 0.309 4.970 4.660 0.001 0.000 0.337 158 W C 0.741 177.374 176.519 0.191 0.000 0.911 158 W CA -0.665 56.737 57.345 0.095 0.000 1.925 158 W CB 0.903 30.452 29.460 0.148 0.000 1.134 158 W HN -0.069 nan 8.180 nan 0.000 0.536 159 G N 1.882 110.836 108.800 0.257 0.000 2.599 159 G HA2 0.415 4.375 3.960 0.001 0.000 0.264 159 G HA3 0.415 4.375 3.960 0.001 0.000 0.264 159 G C -2.140 172.854 174.900 0.158 0.000 1.200 159 G CA -0.924 44.330 45.100 0.258 0.000 0.896 159 G HN -0.281 nan 8.290 nan 0.000 0.536 160 P HA 0.077 nan 4.420 nan 0.000 0.269 160 P C -0.157 177.181 177.300 0.063 0.000 1.215 160 P CA -0.594 62.519 63.100 0.021 0.000 0.780 160 P CB 0.882 32.536 31.700 -0.077 0.000 0.898 161 L N 2.727 124.001 121.223 0.084 0.000 2.534 161 L HA 0.008 4.349 4.340 0.001 0.000 0.271 161 L C 0.506 177.584 176.870 0.347 0.000 1.178 161 L CA 0.816 55.732 54.840 0.126 0.000 0.907 161 L CB -0.460 41.575 42.059 -0.041 0.000 1.164 161 L HN 0.264 nan 8.230 nan 0.000 0.482 162 Q N 3.955 123.922 119.800 0.279 0.000 2.259 162 Q HA 0.617 4.958 4.340 0.001 0.000 0.246 162 Q C -0.497 175.661 176.000 0.263 0.000 0.920 162 Q CA -0.260 55.702 55.803 0.266 0.000 0.895 162 Q CB 1.678 30.504 28.738 0.148 0.000 1.220 162 Q HN 0.825 nan 8.270 nan 0.000 0.439 163 A N 2.486 125.317 122.820 0.017 0.000 2.330 163 A HA 0.615 4.936 4.320 0.001 0.000 0.329 163 A C -0.382 177.104 177.584 -0.163 0.000 1.135 163 A CA -0.725 51.154 52.037 -0.263 0.000 0.817 163 A CB 0.951 19.370 19.000 -0.970 0.000 1.269 163 A HN 0.686 nan 8.150 nan 0.000 0.469 164 R N -0.140 120.247 120.500 -0.189 0.000 2.543 164 R HA 0.439 4.780 4.340 0.001 0.000 0.277 164 R C -1.109 175.215 176.300 0.040 0.000 1.074 164 R CA -0.054 56.011 56.100 -0.059 0.000 1.076 164 R CB 0.725 30.981 30.300 -0.073 0.000 0.993 164 R HN 0.390 nan 8.270 nan 0.000 0.459 165 V N 1.997 122.006 119.914 0.157 0.000 2.443 165 V HA 0.617 4.737 4.120 0.001 0.000 0.293 165 V C -0.394 175.823 176.094 0.205 0.000 1.021 165 V CA -0.827 61.587 62.300 0.191 0.000 0.848 165 V CB 1.533 33.401 31.823 0.075 0.000 0.998 165 V HN 0.913 nan 8.190 nan 0.000 0.424 166 A N 3.182 126.130 122.820 0.214 0.000 2.371 166 A HA 0.891 5.211 4.320 0.001 0.000 0.311 166 A C -0.240 177.351 177.584 0.010 0.000 1.068 166 A CA -0.570 51.446 52.037 -0.035 0.000 0.744 166 A CB 1.785 20.520 19.000 -0.441 0.000 1.239 166 A HN 0.665 nan 8.150 nan 0.000 0.435 167 T N 1.811 116.364 114.554 -0.003 0.000 2.815 167 T HA 0.377 4.728 4.350 0.001 0.000 0.289 167 T C -1.237 173.481 174.700 0.031 0.000 1.000 167 T CA 0.084 62.212 62.100 0.046 0.000 0.958 167 T CB 0.436 69.300 68.868 -0.007 0.000 0.944 167 T HN 0.465 nan 8.240 nan 0.000 0.442 168 Y N 3.707 123.984 120.300 -0.039 0.000 2.595 168 Y HA 0.322 4.873 4.550 0.001 0.000 0.336 168 Y C 0.521 176.396 175.900 -0.042 0.000 0.996 168 Y CA -0.696 57.354 58.100 -0.083 0.000 1.260 168 Y CB 0.075 38.440 38.460 -0.159 0.000 1.108 168 Y HN 0.692 nan 8.280 nan 0.000 0.509 169 K N 4.821 124.990 120.400 -0.385 0.000 4.040 169 K HA -0.286 4.035 4.320 0.001 0.000 0.279 169 K C 0.953 177.454 176.600 -0.166 0.000 0.890 169 K CA 0.938 57.041 56.287 -0.307 0.000 0.782 169 K CB -1.338 30.907 32.500 -0.424 0.000 1.613 169 K HN 1.190 nan 8.250 nan 0.000 0.440 170 G N 0.186 108.853 108.800 -0.221 0.000 3.400 170 G HA2 -0.313 3.647 3.960 0.001 0.000 0.209 170 G HA3 -0.313 3.647 3.960 0.001 0.000 0.209 170 G C 0.132 174.737 174.900 -0.492 0.000 1.411 170 G CA -0.111 44.674 45.100 -0.524 0.000 0.917 170 G HN 0.279 nan 8.290 nan 0.000 0.570 171 L N 2.103 123.261 121.223 -0.108 0.000 2.513 171 L HA 0.397 4.737 4.340 0.001 0.000 0.272 171 L C 0.480 177.440 176.870 0.149 0.000 1.187 171 L CA -0.256 54.637 54.840 0.088 0.000 0.895 171 L CB 1.060 43.297 42.059 0.296 0.000 1.147 171 L HN 0.187 nan 8.230 nan 0.000 0.483 172 V N 4.673 124.590 119.914 0.006 0.000 2.383 172 V HA 0.361 4.481 4.120 0.001 0.000 0.275 172 V C -0.140 175.915 176.094 -0.065 0.000 1.036 172 V CA -0.347 61.974 62.300 0.035 0.000 0.889 172 V CB 0.959 32.775 31.823 -0.011 0.000 0.985 172 V HN 0.348 nan 8.190 nan 0.000 0.459 173 F N 2.466 122.458 119.950 0.070 0.000 2.538 173 F HA 0.865 5.393 4.527 0.001 0.000 0.325 173 F C 0.397 176.372 175.800 0.291 0.000 1.066 173 F CA -0.531 57.571 58.000 0.171 0.000 0.946 173 F CB 2.099 41.195 39.000 0.160 0.000 1.199 173 F HN 0.582 nan 8.300 nan 0.000 0.473 174 A N 2.209 125.258 122.820 0.383 0.000 2.498 174 A HA 0.758 5.078 4.320 0.001 0.000 0.298 174 A C -1.507 175.839 177.584 -0.396 0.000 1.075 174 A CA -0.608 51.441 52.037 0.020 0.000 0.714 174 A CB 1.909 20.769 19.000 -0.233 0.000 1.299 174 A HN 0.668 nan 8.150 nan 0.000 0.407 175 N N 0.205 118.418 118.700 -0.811 0.000 2.371 175 N HA 0.254 4.995 4.740 0.001 0.000 0.280 175 N C -0.554 174.551 175.510 -0.674 0.000 1.084 175 N CA -0.439 52.018 53.050 -0.989 0.000 0.892 175 N CB 1.322 38.698 38.487 -1.853 0.000 1.653 175 N HN 0.720 nan 8.380 nan 0.000 0.480 176 W N 0.181 121.314 121.300 -0.278 0.000 2.523 176 W HA 0.146 4.806 4.660 0.001 0.000 0.278 176 W C 0.531 176.963 176.519 -0.145 0.000 1.236 176 W CA -0.147 57.101 57.345 -0.161 0.000 1.306 176 W CB 0.312 29.713 29.460 -0.098 0.000 1.101 176 W HN 0.424 nan 8.180 nan 0.000 0.577 177 D N 0.484 120.909 120.400 0.042 0.000 2.325 177 D HA 0.039 4.680 4.640 0.001 0.000 0.251 177 D C 1.314 177.568 176.300 -0.077 0.000 1.196 177 D CA 0.006 54.026 54.000 0.032 0.000 0.866 177 D CB 1.736 42.612 40.800 0.126 0.000 1.101 177 D HN -0.014 nan 8.370 nan 0.000 0.476 178 V N 2.062 121.960 119.914 -0.027 0.000 2.970 178 V HA -0.123 3.997 4.120 0.001 0.000 0.260 178 V C 1.656 177.703 176.094 -0.078 0.000 1.100 178 V CA 0.908 63.182 62.300 -0.044 0.000 1.122 178 V CB -0.355 31.464 31.823 -0.007 0.000 0.721 178 V HN 0.409 nan 8.190 nan 0.000 0.483 179 Q N 1.346 121.096 119.800 -0.083 0.000 2.245 179 Q HA 0.303 4.644 4.340 0.001 0.000 0.201 179 Q C 1.433 177.132 176.000 -0.502 0.000 0.955 179 Q CA 1.019 56.740 55.803 -0.137 0.000 0.870 179 Q CB -0.289 28.491 28.738 0.069 0.000 0.945 179 Q HN 0.767 nan 8.270 nan 0.000 0.461 180 A N 3.763 126.163 122.820 -0.700 0.000 2.498 180 A HA 0.241 4.562 4.320 0.001 0.000 0.239 180 A C -1.966 175.282 177.584 -0.560 0.000 1.068 180 A CA -0.904 50.442 52.037 -1.152 0.000 0.766 180 A CB -0.397 18.214 19.000 -0.649 0.000 1.003 180 A HN 0.004 nan 8.150 nan 0.000 0.497 181 P HA 0.156 nan 4.420 nan 0.000 0.272 181 P C -0.596 176.833 177.300 0.214 0.000 1.230 181 P CA -0.176 62.852 63.100 -0.119 0.000 0.788 181 P CB 0.307 31.923 31.700 -0.140 0.000 0.949 182 D N 0.488 120.960 120.400 0.119 0.000 2.363 182 D HA -0.036 4.604 4.640 0.001 0.000 0.240 182 D C 1.335 177.500 176.300 -0.224 0.000 1.236 182 D CA -0.578 53.463 54.000 0.068 0.000 0.927 182 D CB 0.137 40.920 40.800 -0.028 0.000 1.150 182 D HN 0.072 nan 8.370 nan 0.000 0.458 183 L N 0.158 120.914 121.223 -0.778 0.000 2.012 183 L HA -0.187 4.153 4.340 0.001 0.000 0.210 183 L C 2.018 178.619 176.870 -0.448 0.000 1.073 183 L CA 1.833 56.061 54.840 -1.020 0.000 0.748 183 L CB -0.955 40.415 42.059 -1.148 0.000 0.891 183 L HN 0.475 nan 8.230 nan 0.000 0.431 184 E N -0.692 119.335 120.200 -0.287 0.000 2.070 184 E HA -0.222 4.128 4.350 0.001 0.000 0.197 184 E C 1.991 178.527 176.600 -0.106 0.000 1.004 184 E CA 2.145 58.449 56.400 -0.160 0.000 0.805 184 E CB -0.639 29.016 29.700 -0.074 0.000 0.744 184 E HN 0.590 nan 8.360 nan 0.000 0.451 185 T N 0.291 114.801 114.554 -0.074 0.000 2.904 185 T HA -0.121 4.229 4.350 0.001 0.000 0.267 185 T C 1.724 176.445 174.700 0.034 0.000 1.059 185 T CA 0.816 62.889 62.100 -0.046 0.000 1.137 185 T CB -0.388 68.433 68.868 -0.078 0.000 0.879 185 T HN 0.216 nan 8.240 nan 0.000 0.467 186 Y N 1.698 121.993 120.300 -0.009 0.000 2.242 186 Y HA 0.021 4.572 4.550 0.001 0.000 0.291 186 Y C 1.848 177.935 175.900 0.312 0.000 1.137 186 Y CA 1.015 59.291 58.100 0.293 0.000 1.181 186 Y CB -0.311 38.312 38.460 0.272 0.000 0.989 186 Y HN 0.119 nan 8.280 nan 0.000 0.527 187 L N -1.133 120.119 121.223 0.048 0.000 2.068 187 L HA 0.135 4.476 4.340 0.001 0.000 0.204 187 L C 2.039 178.883 176.870 -0.043 0.000 1.076 187 L CA 0.618 55.330 54.840 -0.214 0.000 0.753 187 L CB -1.213 40.602 42.059 -0.407 0.000 0.910 187 L HN 0.428 nan 8.230 nan 0.000 0.439 188 G N 1.516 110.316 108.800 -0.000 0.000 2.556 188 G HA2 -0.409 3.551 3.960 0.001 0.000 0.283 188 G HA3 -0.409 3.551 3.960 0.001 0.000 0.283 188 G C 0.453 175.398 174.900 0.076 0.000 1.177 188 G CA 0.414 45.553 45.100 0.065 0.000 0.978 188 G HN 0.512 nan 8.290 nan 0.000 0.554 189 D N 1.520 122.017 120.400 0.161 0.000 2.378 189 D HA 0.344 4.985 4.640 0.001 0.000 0.227 189 D C 1.998 178.445 176.300 0.244 0.000 1.012 189 D CA 1.642 55.757 54.000 0.192 0.000 0.905 189 D CB -0.495 40.458 40.800 0.254 0.000 0.895 189 D HN 1.045 nan 8.370 nan 0.000 0.532 190 A N 0.452 123.433 122.820 0.268 0.000 2.132 190 A HA 0.051 4.371 4.320 0.001 0.000 0.213 190 A C 2.233 179.870 177.584 0.089 0.000 1.154 190 A CA 0.019 52.233 52.037 0.295 0.000 0.753 190 A CB -0.305 18.874 19.000 0.298 0.000 0.826 190 A HN 0.072 nan 8.150 nan 0.000 0.469 191 R N 0.096 120.576 120.500 -0.034 0.000 2.083 191 R HA -0.131 4.209 4.340 0.001 0.000 0.237 191 R C -0.884 175.421 176.300 0.008 0.000 1.137 191 R CA 1.954 57.988 56.100 -0.109 0.000 0.951 191 R CB -1.418 28.810 30.300 -0.120 0.000 0.851 191 R HN 0.370 nan 8.270 nan 0.000 0.434 192 P HA -0.133 nan 4.420 nan 0.000 0.225 192 P C 0.350 177.448 177.300 -0.336 0.000 1.148 192 P CA 1.251 64.225 63.100 -0.210 0.000 0.779 192 P CB -0.002 31.487 31.700 -0.351 0.000 0.780 193 Y N -1.679 118.488 120.300 -0.222 0.000 2.420 193 Y HA 0.074 4.624 4.550 0.001 0.000 0.292 193 Y C 2.338 178.230 175.900 -0.013 0.000 1.119 193 Y CA 0.795 58.760 58.100 -0.226 0.000 1.229 193 Y CB -0.702 37.549 38.460 -0.349 0.000 1.026 193 Y HN -0.139 nan 8.280 nan 0.000 0.554 194 M N -0.497 119.228 119.600 0.208 0.000 2.288 194 M HA -0.147 4.333 4.480 0.001 0.000 0.266 194 M C 1.004 177.408 176.300 0.173 0.000 1.072 194 M CA 1.199 56.653 55.300 0.256 0.000 1.132 194 M CB -0.091 32.644 32.600 0.226 0.000 1.386 194 M HN 0.078 nan 8.290 nan 0.000 0.432 195 D N 0.312 120.790 120.400 0.129 0.000 2.264 195 D HA -0.086 4.554 4.640 0.001 0.000 0.208 195 D C 2.113 178.418 176.300 0.009 0.000 0.966 195 D CA 1.003 55.044 54.000 0.068 0.000 0.864 195 D CB -0.258 40.566 40.800 0.039 0.000 0.933 195 D HN 0.179 nan 8.370 nan 0.000 0.499 196 V N 0.971 120.887 119.914 0.004 0.000 2.392 196 V HA -0.236 3.884 4.120 0.001 0.000 0.249 196 V C 2.335 178.494 176.094 0.109 0.000 1.059 196 V CA 1.498 63.807 62.300 0.016 0.000 1.051 196 V CB -0.336 31.509 31.823 0.036 0.000 0.658 196 V HN 0.241 nan 8.190 nan 0.000 0.455 197 M N -1.357 118.323 119.600 0.133 0.000 2.429 197 M HA 0.083 4.564 4.480 0.001 0.000 0.265 197 M C 1.910 178.241 176.300 0.052 0.000 1.120 197 M CA 1.483 56.863 55.300 0.132 0.000 1.173 197 M CB 0.220 32.867 32.600 0.080 0.000 1.343 197 M HN 0.221 nan 8.290 nan 0.000 0.464 198 L N -0.759 120.480 121.223 0.027 0.000 2.202 198 L HA 0.032 4.373 4.340 0.001 0.000 0.205 198 L C 0.549 177.411 176.870 -0.014 0.000 1.083 198 L CA 0.509 55.354 54.840 0.009 0.000 0.790 198 L CB -0.075 41.998 42.059 0.023 0.000 0.942 198 L HN 0.151 nan 8.230 nan 0.000 0.452 199 D N -0.365 120.023 120.400 -0.020 0.000 3.163 199 D HA 0.118 4.759 4.640 0.001 0.000 0.284 199 D C 1.353 177.623 176.300 -0.049 0.000 1.368 199 D CA 0.052 54.026 54.000 -0.044 0.000 0.895 199 D CB 0.341 41.115 40.800 -0.043 0.000 1.061 199 D HN -0.012 nan 8.370 nan 0.000 0.496 200 R N -0.839 119.632 120.500 -0.048 0.000 2.112 200 R HA 0.109 4.449 4.340 0.001 0.000 0.216 200 R C 0.839 177.098 176.300 -0.068 0.000 1.080 200 R CA 0.723 56.775 56.100 -0.079 0.000 0.996 200 R CB 0.324 30.573 30.300 -0.084 0.000 0.902 200 R HN 0.258 nan 8.270 nan 0.000 0.449 201 T N -2.325 112.206 114.554 -0.039 0.000 2.916 201 T HA 0.308 4.658 4.350 0.001 0.000 0.292 201 T C -2.222 172.458 174.700 -0.033 0.000 1.055 201 T CA -2.028 60.053 62.100 -0.031 0.000 1.009 201 T CB 2.482 71.347 68.868 -0.004 0.000 1.118 201 T HN -0.208 nan 8.240 nan 0.000 0.497 202 P HA 0.012 nan 4.420 nan 0.000 0.220 202 P C 1.493 178.775 177.300 -0.030 0.000 1.148 202 P CA 0.894 63.971 63.100 -0.038 0.000 0.803 202 P CB -0.304 31.374 31.700 -0.036 0.000 0.782 203 A N -0.149 122.660 122.820 -0.018 0.000 2.067 203 A HA 0.307 4.628 4.320 0.001 0.000 0.219 203 A C 1.297 178.877 177.584 -0.006 0.000 1.158 203 A CA 1.155 53.187 52.037 -0.010 0.000 0.661 203 A CB -1.398 17.602 19.000 -0.000 0.000 0.801 203 A HN 0.426 nan 8.150 nan 0.000 0.452 204 G N -1.547 107.248 108.800 -0.008 0.000 2.829 204 G HA2 0.039 3.999 3.960 0.001 0.000 0.628 204 G HA3 0.039 3.999 3.960 0.001 0.000 0.628 204 G C 0.030 174.945 174.900 0.024 0.000 1.412 204 G CA -0.157 44.944 45.100 0.001 0.000 0.864 204 G HN 1.401 nan 8.290 nan 0.000 0.544 205 T N -2.635 111.954 114.554 0.058 0.000 2.882 205 T HA 0.696 5.046 4.350 0.001 0.000 0.287 205 T C 0.185 174.894 174.700 0.014 0.000 1.014 205 T CA -0.027 62.098 62.100 0.041 0.000 1.049 205 T CB 2.073 70.977 68.868 0.061 0.000 1.001 205 T HN 2.085 nan 8.240 nan 0.000 0.525 206 V N 0.208 120.016 119.914 -0.177 0.000 2.841 206 V HA 0.725 4.846 4.120 0.001 0.000 0.310 206 V C -0.493 175.331 176.094 -0.450 0.000 1.090 206 V CA -0.960 61.144 62.300 -0.327 0.000 0.930 206 V CB 1.660 33.401 31.823 -0.137 0.000 1.014 206 V HN 1.427 nan 8.190 nan 0.000 0.425 207 A N 6.698 129.146 122.820 -0.620 0.000 2.366 207 A HA 0.682 5.002 4.320 0.001 0.000 0.272 207 A C -0.025 177.437 177.584 -0.203 0.000 1.135 207 A CA -0.385 51.415 52.037 -0.395 0.000 0.804 207 A CB 0.082 18.691 19.000 -0.652 0.000 1.064 207 A HN 0.835 nan 8.150 nan 0.000 0.499 208 I N 1.921 122.457 120.570 -0.057 0.000 2.779 208 I HA 0.182 4.353 4.170 0.001 0.000 0.285 208 I C 1.496 177.629 176.117 0.026 0.000 1.134 208 I CA 0.064 61.363 61.300 -0.001 0.000 1.398 208 I CB 0.632 38.664 38.000 0.054 0.000 1.404 208 I HN 0.764 nan 8.210 nan 0.000 0.587 209 G N 3.311 112.124 108.800 0.022 0.000 2.484 209 G HA2 0.418 4.378 3.960 0.001 0.000 0.235 209 G HA3 0.418 4.378 3.960 0.001 0.000 0.235 209 G C 0.236 175.182 174.900 0.078 0.000 1.282 209 G CA 0.392 45.515 45.100 0.038 0.000 0.857 209 G HN 1.180 nan 8.290 nan 0.000 0.571 210 G N 0.097 108.945 108.800 0.079 0.000 2.895 210 G HA2 0.190 4.150 3.960 0.001 0.000 0.686 210 G HA3 0.190 4.150 3.960 0.001 0.000 0.686 210 G C -0.480 174.493 174.900 0.122 0.000 1.108 210 G CA 0.045 45.192 45.100 0.079 0.000 0.761 210 G HN 1.301 nan 8.290 nan 0.000 0.611 211 M N 2.383 122.020 119.600 0.061 0.000 2.093 211 M HA 0.478 4.958 4.480 0.001 0.000 0.297 211 M C 0.221 176.531 176.300 0.015 0.000 0.938 211 M CA -0.679 54.663 55.300 0.070 0.000 0.920 211 M CB 1.056 33.626 32.600 -0.050 0.000 1.517 211 M HN 0.638 nan 8.290 nan 0.000 0.427 212 Q N 4.154 124.032 119.800 0.129 0.000 2.313 212 Q HA 0.283 4.623 4.340 0.001 0.000 0.266 212 Q C -1.071 174.954 176.000 0.041 0.000 0.989 212 Q CA 0.358 56.278 55.803 0.195 0.000 0.890 212 Q CB 0.868 29.889 28.738 0.472 0.000 1.200 212 Q HN 0.510 nan 8.270 nan 0.000 0.396 213 K N 2.921 123.334 120.400 0.023 0.000 2.507 213 K HA 0.493 4.813 4.320 0.001 0.000 0.252 213 K C -1.397 175.320 176.600 0.196 0.000 0.943 213 K CA -0.549 55.632 56.287 -0.176 0.000 0.808 213 K CB 1.237 33.413 32.500 -0.541 0.000 1.142 213 K HN 0.591 nan 8.250 nan 0.000 0.426 214 W N 0.213 121.581 121.300 0.114 0.000 3.039 214 W HA 0.705 5.365 4.660 0.001 0.000 0.354 214 W C -1.675 174.970 176.519 0.210 0.000 1.206 214 W CA -1.080 56.352 57.345 0.145 0.000 1.134 214 W CB 0.438 29.983 29.460 0.142 0.000 1.493 214 W HN 0.063 nan 8.180 nan 0.000 0.591 215 V N 2.523 122.710 119.914 0.455 0.000 2.444 215 V HA 0.466 4.587 4.120 0.001 0.000 0.294 215 V C -0.452 175.873 176.094 0.385 0.000 1.022 215 V CA -0.911 61.581 62.300 0.321 0.000 0.850 215 V CB 1.148 33.105 31.823 0.223 0.000 0.992 215 V HN 0.518 nan 8.190 nan 0.000 0.426 216 I N 6.785 127.572 120.570 0.362 0.000 2.389 216 I HA 0.388 4.558 4.170 0.001 0.000 0.288 216 I C -2.281 173.983 176.117 0.245 0.000 0.999 216 I CA -2.041 59.473 61.300 0.356 0.000 1.129 216 I CB 2.817 41.120 38.000 0.504 0.000 1.288 216 I HN 0.419 nan 8.210 nan 0.000 0.444 217 P HA 0.104 nan 4.420 nan 0.000 0.244 217 P C -0.672 176.703 177.300 0.126 0.000 1.769 217 P CA -0.046 63.133 63.100 0.132 0.000 1.102 217 P CB -0.247 31.513 31.700 0.101 0.000 1.937 218 C N 0.623 120.003 119.300 0.134 0.000 3.321 218 C HA 0.478 4.938 4.460 0.001 0.000 0.329 218 C C -0.299 174.762 174.990 0.118 0.000 1.394 218 C CA -1.167 57.923 59.018 0.120 0.000 1.291 218 C CB 1.170 28.983 27.740 0.121 0.000 1.606 218 C HN 0.379 nan 8.230 nan 0.000 0.463 219 N N 1.386 120.192 118.700 0.178 0.000 2.518 219 N HA 0.080 4.821 4.740 0.001 0.000 0.266 219 N C 1.190 176.664 175.510 -0.060 0.000 1.196 219 N CA 0.325 53.426 53.050 0.084 0.000 0.947 219 N CB 0.704 39.212 38.487 0.034 0.000 1.098 219 N HN 1.002 nan 8.380 nan 0.000 0.450 220 W N 4.637 125.901 121.300 -0.061 0.000 2.392 220 W HA -0.062 4.598 4.660 0.001 0.000 0.279 220 W C 0.766 177.083 176.519 -0.336 0.000 1.225 220 W CA 0.322 57.558 57.345 -0.182 0.000 1.233 220 W CB -0.433 29.064 29.460 0.061 0.000 1.122 220 W HN 0.506 nan 8.180 nan 0.000 0.561 221 K N 0.254 120.054 120.400 -1.000 0.000 2.211 221 K HA -0.084 4.237 4.320 0.001 0.000 0.203 221 K C 1.882 178.145 176.600 -0.561 0.000 1.050 221 K CA 1.403 57.098 56.287 -0.987 0.000 0.945 221 K CB -0.600 31.210 32.500 -1.150 0.000 0.732 221 K HN 0.115 nan 8.250 nan 0.000 0.451 222 F N 0.867 120.516 119.950 -0.502 0.000 2.146 222 F HA -0.183 4.344 4.527 0.001 0.000 0.298 222 F C 2.512 177.754 175.800 -0.931 0.000 1.096 222 F CA 0.877 58.482 58.000 -0.659 0.000 1.275 222 F CB -0.109 38.386 39.000 -0.842 0.000 1.008 222 F HN 0.044 nan 8.300 nan 0.000 0.480 223 A N -0.247 121.899 122.820 -1.123 0.000 1.930 223 A HA 0.091 4.411 4.320 0.001 0.000 0.215 223 A C 2.264 179.362 177.584 -0.810 0.000 1.176 223 A CA 1.178 52.282 52.037 -1.556 0.000 0.632 223 A CB -1.046 16.447 19.000 -2.512 0.000 0.819 223 A HN 0.270 nan 8.150 nan 0.000 0.445 224 A N -0.396 122.037 122.820 -0.644 0.000 1.969 224 A HA -0.130 4.191 4.320 0.001 0.000 0.218 224 A C 2.016 179.649 177.584 0.081 0.000 1.169 224 A CA 1.601 53.630 52.037 -0.013 0.000 0.635 224 A CB -0.415 18.685 19.000 0.166 0.000 0.810 224 A HN 0.605 nan 8.150 nan 0.000 0.445 225 E N -0.523 119.632 120.200 -0.075 0.000 2.107 225 E HA -0.220 4.131 4.350 0.001 0.000 0.191 225 E C 2.154 178.808 176.600 0.090 0.000 0.982 225 E CA 1.078 57.465 56.400 -0.021 0.000 0.809 225 E CB -0.144 29.541 29.700 -0.026 0.000 0.756 225 E HN 0.760 nan 8.360 nan 0.000 0.459 226 Q N -0.606 119.260 119.800 0.110 0.000 2.084 226 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 226 Q C 1.724 177.753 176.000 0.049 0.000 0.978 226 Q CA 1.332 57.185 55.803 0.082 0.000 0.844 226 Q CB -0.029 28.802 28.738 0.155 0.000 0.898 226 Q HN 0.273 nan 8.270 nan 0.000 0.426 227 F N -1.064 118.986 119.950 0.166 0.000 2.558 227 F HA -0.089 4.438 4.527 0.001 0.000 0.298 227 F C 2.376 178.367 175.800 0.319 0.000 1.119 227 F CA 0.329 58.472 58.000 0.238 0.000 1.451 227 F CB -0.343 38.846 39.000 0.315 0.000 1.091 227 F HN 0.279 nan 8.300 nan 0.000 0.563 228 C N -1.607 117.915 119.300 0.369 0.000 2.486 228 C HA 0.007 4.467 4.460 0.001 0.000 0.279 228 C C 2.677 177.832 174.990 0.275 0.000 1.302 228 C CA 1.581 60.753 59.018 0.257 0.000 1.720 228 C CB -0.667 27.158 27.740 0.142 0.000 2.030 228 C HN 0.439 nan 8.230 nan 0.000 0.490 229 S N -1.796 114.051 115.700 0.246 0.000 2.617 229 S HA 0.165 4.636 4.470 0.001 0.000 0.278 229 S C -0.248 174.452 174.600 0.168 0.000 1.082 229 S CA 0.021 58.351 58.200 0.217 0.000 1.228 229 S CB -0.318 62.940 63.200 0.097 0.000 1.130 229 S HN 0.556 nan 8.310 nan 0.000 0.621 230 D N 1.936 122.346 120.400 0.016 0.000 2.564 230 D HA 0.303 4.944 4.640 0.001 0.000 0.226 230 D C 0.511 176.823 176.300 0.021 0.000 1.149 230 D CA -0.111 53.928 54.000 0.066 0.000 0.994 230 D CB 0.711 41.556 40.800 0.076 0.000 1.029 230 D HN 0.307 nan 8.370 nan 0.000 0.517 231 M N 1.784 121.407 119.600 0.038 0.000 2.541 231 M HA 0.061 4.541 4.480 0.001 0.000 0.252 231 M C 1.173 177.721 176.300 0.413 0.000 1.125 231 M CA 0.675 56.043 55.300 0.114 0.000 1.091 231 M CB -0.109 32.524 32.600 0.056 0.000 1.420 231 M HN 0.417 nan 8.290 nan 0.000 0.486 232 Y N -0.056 120.433 120.300 0.316 0.000 2.274 232 Y HA -0.334 4.216 4.550 0.001 0.000 0.290 232 Y C 2.576 178.521 175.900 0.075 0.000 1.145 232 Y CA 1.977 60.173 58.100 0.161 0.000 1.203 232 Y CB -0.120 38.414 38.460 0.124 0.000 0.984 232 Y HN 0.541 nan 8.280 nan 0.000 0.533 233 H N -1.151 117.937 119.070 0.030 0.000 2.363 233 H HA -0.015 4.541 4.556 0.001 0.000 0.301 233 H C 2.040 177.357 175.328 -0.018 0.000 1.074 233 H CA 1.362 57.368 56.048 -0.070 0.000 1.354 233 H CB -0.728 29.034 29.762 -0.000 0.000 1.397 233 H HN 0.348 nan 8.280 nan 0.000 0.516 234 A N 0.992 123.373 122.820 -0.732 0.000 2.016 234 A HA 0.120 4.440 4.320 0.001 0.000 0.217 234 A C 2.616 180.212 177.584 0.020 0.000 1.162 234 A CA 0.861 52.730 52.037 -0.280 0.000 0.662 234 A CB -0.898 17.994 19.000 -0.181 0.000 0.812 234 A HN 0.601 nan 8.150 nan 0.000 0.450 235 G N -1.008 107.838 108.800 0.075 0.000 2.920 235 G HA2 0.189 4.149 3.960 0.001 0.000 0.208 235 G HA3 0.189 4.149 3.960 0.001 0.000 0.208 235 G C 1.145 175.995 174.900 -0.084 0.000 1.159 235 G CA 1.555 46.746 45.100 0.152 0.000 0.784 235 G HN 0.611 nan 8.290 nan 0.000 0.535 236 T N -2.742 111.697 114.554 -0.190 0.000 3.330 236 T HA 0.140 4.491 4.350 0.001 0.000 0.185 236 T C 2.028 176.625 174.700 -0.172 0.000 0.874 236 T CA 1.464 63.419 62.100 -0.242 0.000 1.268 236 T CB 0.163 68.773 68.868 -0.429 0.000 1.866 236 T HN 0.073 nan 8.240 nan 0.000 0.395 237 T N -1.138 113.297 114.554 -0.198 0.000 2.964 237 T HA 0.192 4.543 4.350 0.001 0.000 0.250 237 T C 1.975 176.554 174.700 -0.201 0.000 0.982 237 T CA 0.648 62.646 62.100 -0.170 0.000 0.959 237 T CB -0.653 68.120 68.868 -0.159 0.000 1.141 237 T HN 0.360 nan 8.240 nan 0.000 0.494 238 T N 1.853 116.245 114.554 -0.269 0.000 2.684 238 T HA -0.106 4.244 4.350 0.001 0.000 0.267 238 T C 0.828 175.200 174.700 -0.546 0.000 1.036 238 T CA 1.252 63.089 62.100 -0.438 0.000 1.148 238 T CB -0.337 68.213 68.868 -0.531 0.000 0.863 238 T HN 0.525 nan 8.240 nan 0.000 0.436 239 H N 0.391 119.398 119.070 -0.105 0.000 2.502 239 H HA 0.402 4.958 4.556 0.001 0.000 0.268 239 H C 1.195 176.421 175.328 -0.171 0.000 1.177 239 H CA -0.267 55.694 56.048 -0.146 0.000 0.961 239 H CB -0.168 29.606 29.762 0.021 0.000 1.737 239 H HN 0.269 nan 8.280 nan 0.000 0.569 240 L N 0.440 121.607 121.223 -0.093 0.000 2.072 240 L HA -0.144 4.196 4.340 0.001 0.000 0.205 240 L C 2.450 179.241 176.870 -0.131 0.000 1.079 240 L CA 1.459 56.244 54.840 -0.091 0.000 0.752 240 L CB -0.169 41.836 42.059 -0.091 0.000 0.906 240 L HN 0.277 nan 8.230 nan 0.000 0.436 241 S N -0.392 115.209 115.700 -0.165 0.000 2.428 241 S HA -0.063 4.407 4.470 0.001 0.000 0.230 241 S C 2.050 176.469 174.600 -0.302 0.000 1.014 241 S CA 0.716 58.802 58.200 -0.191 0.000 0.957 241 S CB -0.797 62.302 63.200 -0.169 0.000 0.784 241 S HN 0.414 nan 8.310 nan 0.000 0.499 242 G N 2.272 110.788 108.800 -0.473 0.000 2.421 242 G HA2 -0.050 3.910 3.960 0.001 0.000 0.216 242 G HA3 -0.050 3.910 3.960 0.001 0.000 0.216 242 G C 1.379 175.771 174.900 -0.846 0.000 1.171 242 G CA 0.937 45.389 45.100 -1.079 0.000 0.775 242 G HN 0.568 nan 8.290 nan 0.000 0.543 243 I N 0.136 120.472 120.570 -0.391 0.000 2.394 243 I HA -0.071 4.099 4.170 0.001 0.000 0.251 243 I C 2.493 178.566 176.117 -0.073 0.000 1.136 243 I CA 0.263 61.529 61.300 -0.056 0.000 1.425 243 I CB -0.149 37.878 38.000 0.046 0.000 1.079 243 I HN 0.119 nan 8.210 nan 0.000 0.425 244 L N 1.227 122.379 121.223 -0.119 0.000 2.127 244 L HA -0.171 4.169 4.340 0.001 0.000 0.211 244 L C 2.421 179.238 176.870 -0.088 0.000 1.089 244 L CA 1.972 56.758 54.840 -0.091 0.000 0.757 244 L CB -0.597 41.401 42.059 -0.101 0.000 0.899 244 L HN 0.209 nan 8.230 nan 0.000 0.434 245 A N -1.395 121.350 122.820 -0.125 0.000 2.119 245 A HA 0.168 4.488 4.320 0.001 0.000 0.216 245 A C 2.208 179.762 177.584 -0.050 0.000 1.152 245 A CA 0.957 52.932 52.037 -0.102 0.000 0.708 245 A CB -0.912 18.001 19.000 -0.147 0.000 0.805 245 A HN 0.490 nan 8.150 nan 0.000 0.460 246 G N 0.503 109.293 108.800 -0.017 0.000 2.441 246 G HA2 0.241 4.202 3.960 0.001 0.000 0.212 246 G HA3 0.241 4.202 3.960 0.001 0.000 0.212 246 G C 0.847 175.762 174.900 0.026 0.000 1.164 246 G CA 0.478 45.599 45.100 0.034 0.000 0.811 246 G HN 0.679 nan 8.290 nan 0.000 0.535 247 I N 0.087 120.665 120.570 0.012 0.000 2.993 247 I HA 0.344 4.515 4.170 0.001 0.000 0.286 247 I C -2.331 173.788 176.117 0.002 0.000 1.215 247 I CA -1.739 59.567 61.300 0.010 0.000 1.393 247 I CB -0.073 37.928 38.000 0.002 0.000 1.371 247 I HN -0.146 nan 8.210 nan 0.000 0.602 248 P HA 0.128 nan 4.420 nan 0.000 0.267 248 P C -2.147 175.149 177.300 -0.007 0.000 1.200 248 P CA -0.890 62.211 63.100 0.002 0.000 0.772 248 P CB -0.145 31.558 31.700 0.005 0.000 0.855 249 P HA -0.129 nan 4.420 nan 0.000 0.220 249 P C 0.529 177.821 177.300 -0.013 0.000 1.148 249 P CA 1.311 64.402 63.100 -0.015 0.000 0.803 249 P CB 0.046 31.738 31.700 -0.014 0.000 0.782 250 E N -1.490 118.704 120.200 -0.009 0.000 2.463 250 E HA 0.070 4.420 4.350 0.001 0.000 0.191 250 E C 0.643 177.239 176.600 -0.008 0.000 1.083 250 E CA 0.467 56.862 56.400 -0.008 0.000 0.872 250 E CB -0.353 29.344 29.700 -0.005 0.000 0.966 250 E HN 0.263 nan 8.360 nan 0.000 0.491 251 M N 0.163 119.758 119.600 -0.009 0.000 2.796 251 M HA 0.415 4.895 4.480 0.001 0.000 0.303 251 M C -0.326 175.965 176.300 -0.015 0.000 1.240 251 M CA -0.952 54.343 55.300 -0.009 0.000 0.831 251 M CB 1.377 33.974 32.600 -0.005 0.000 1.750 251 M HN -0.138 nan 8.290 nan 0.000 0.484 252 D N -0.561 119.830 120.400 -0.015 0.000 2.784 252 D HA 0.491 5.131 4.640 0.001 0.000 0.256 252 D C 0.665 176.954 176.300 -0.020 0.000 1.129 252 D CA -0.709 53.278 54.000 -0.021 0.000 1.102 252 D CB 0.624 41.411 40.800 -0.022 0.000 1.330 252 D HN 0.452 nan 8.370 nan 0.000 0.626 253 L N -0.362 120.846 121.223 -0.024 0.000 2.131 253 L HA 0.015 4.356 4.340 0.001 0.000 0.206 253 L C 1.282 178.143 176.870 -0.015 0.000 1.087 253 L CA 1.190 56.017 54.840 -0.022 0.000 0.767 253 L CB -0.344 41.696 42.059 -0.031 0.000 0.917 253 L HN 0.446 nan 8.230 nan 0.000 0.441 254 S N -0.882 114.809 115.700 -0.015 0.000 4.085 254 S HA 0.141 4.611 4.470 0.001 0.000 0.189 254 S C 0.449 175.046 174.600 -0.006 0.000 1.392 254 S CA -0.212 57.983 58.200 -0.010 0.000 0.972 254 S CB 0.884 64.077 63.200 -0.011 0.000 1.482 254 S HN 0.332 nan 8.310 nan 0.000 0.446 255 Q N 0.312 120.110 119.800 -0.003 0.000 2.399 255 Q HA 0.432 4.772 4.340 0.001 0.000 0.205 255 Q C 1.180 177.182 176.000 0.004 0.000 0.733 255 Q CA 0.681 56.483 55.803 -0.000 0.000 0.916 255 Q CB -0.204 28.533 28.738 -0.002 0.000 1.299 255 Q HN 0.608 nan 8.270 nan 0.000 0.455 256 A N 0.455 123.277 122.820 0.004 0.000 3.894 256 A HA 0.530 4.850 4.320 0.001 0.000 0.155 256 A C -0.192 177.396 177.584 0.006 0.000 1.539 256 A CA 0.963 53.005 52.037 0.008 0.000 1.073 256 A CB -0.131 18.876 19.000 0.011 0.000 1.250 256 A HN 0.199 nan 8.150 nan 0.000 0.538 257 Q N -1.876 117.927 119.800 0.004 0.000 2.599 257 Q HA 0.431 4.771 4.340 0.001 0.000 0.248 257 Q C -1.967 174.028 176.000 -0.009 0.000 0.964 257 Q CA -0.083 55.720 55.803 0.001 0.000 1.011 257 Q CB 0.562 29.302 28.738 0.002 0.000 1.592 257 Q HN 0.547 nan 8.270 nan 0.000 0.443 258 I N 5.472 126.042 120.570 -0.001 0.000 2.436 258 I HA 0.294 4.465 4.170 0.001 0.000 0.289 258 I C -1.827 174.280 176.117 -0.018 0.000 1.083 258 I CA -1.562 59.739 61.300 0.002 0.000 1.372 258 I CB 0.430 38.445 38.000 0.025 0.000 1.408 258 I HN 0.486 nan 8.210 nan 0.000 0.516 259 P HA 0.113 nan 4.420 nan 0.000 0.271 259 P C 0.453 177.749 177.300 -0.007 0.000 1.216 259 P CA -0.122 62.811 63.100 -0.278 0.000 0.776 259 P CB 0.761 31.844 31.700 -1.027 0.000 0.881 260 T N -1.633 112.966 114.554 0.075 0.000 3.010 260 T HA 0.160 4.510 4.350 0.001 0.000 0.253 260 T C 0.444 175.301 174.700 0.261 0.000 0.939 260 T CA -0.155 62.121 62.100 0.293 0.000 0.910 260 T CB 0.030 69.063 68.868 0.274 0.000 1.226 260 T HN 0.191 nan 8.240 nan 0.000 0.508 261 K N 1.337 121.837 120.400 0.166 0.000 2.227 261 K HA 0.593 4.914 4.320 0.001 0.000 0.280 261 K C -0.154 176.522 176.600 0.127 0.000 1.041 261 K CA 0.076 56.469 56.287 0.178 0.000 0.905 261 K CB 0.630 33.225 32.500 0.158 0.000 1.068 261 K HN 0.540 nan 8.250 nan 0.000 0.470 262 G N 2.306 111.097 108.800 -0.015 0.000 2.316 262 G HA2 0.090 4.051 3.960 0.001 0.000 0.296 262 G HA3 0.090 4.051 3.960 0.001 0.000 0.296 262 G C -1.846 172.698 174.900 -0.593 0.000 1.399 262 G CA -0.870 44.060 45.100 -0.283 0.000 0.833 262 G HN 0.582 nan 8.290 nan 0.000 0.565 263 N N -0.312 117.689 118.700 -1.165 0.000 2.380 263 N HA 0.535 5.275 4.740 0.001 0.000 0.290 263 N C -1.089 173.367 175.510 -1.758 0.000 1.236 263 N CA -0.596 51.694 53.050 -1.265 0.000 0.780 263 N CB 2.684 40.550 38.487 -1.035 0.000 1.438 263 N HN 0.641 nan 8.380 nan 0.000 0.491 264 Q N 0.681 119.873 119.800 -1.014 0.000 2.387 264 Q HA 0.489 4.830 4.340 0.001 0.000 0.273 264 Q C -1.774 174.089 176.000 -0.229 0.000 1.089 264 Q CA -0.676 54.741 55.803 -0.644 0.000 0.824 264 Q CB 2.109 30.636 28.738 -0.352 0.000 1.367 264 Q HN 0.551 nan 8.270 nan 0.000 0.443 265 F N 2.636 122.486 119.950 -0.166 0.000 2.529 265 F HA 0.564 5.091 4.527 0.001 0.000 0.320 265 F C -1.430 174.293 175.800 -0.129 0.000 1.118 265 F CA -0.770 57.162 58.000 -0.113 0.000 0.915 265 F CB 1.395 40.204 39.000 -0.319 0.000 1.161 265 F HN 0.481 nan 8.300 nan 0.000 0.445 266 R N 4.949 124.966 120.500 -0.806 0.000 2.445 266 R HA 0.802 5.143 4.340 0.001 0.000 0.308 266 R C -0.956 174.684 176.300 -1.100 0.000 0.961 266 R CA -0.727 54.860 56.100 -0.855 0.000 0.862 266 R CB 1.488 31.568 30.300 -0.367 0.000 1.144 266 R HN 0.939 nan 8.270 nan 0.000 0.447 267 A N 2.921 125.175 122.820 -0.943 0.000 2.386 267 A HA 0.398 4.718 4.320 0.001 0.000 0.248 267 A C 1.094 178.612 177.584 -0.110 0.000 1.082 267 A CA 0.340 52.171 52.037 -0.344 0.000 0.789 267 A CB 0.731 19.711 19.000 -0.032 0.000 1.025 267 A HN 1.004 nan 8.150 nan 0.000 0.490 268 A N 0.915 123.784 122.820 0.082 0.000 1.972 268 A HA 0.121 4.442 4.320 0.001 0.000 0.219 268 A C 0.515 178.200 177.584 0.167 0.000 1.169 268 A CA 1.417 53.523 52.037 0.115 0.000 0.635 268 A CB -0.216 18.882 19.000 0.164 0.000 0.810 268 A HN 1.114 nan 8.150 nan 0.000 0.446 269 W N -3.178 118.086 121.300 -0.060 0.000 3.256 269 W HA 0.453 5.113 4.660 0.001 0.000 0.324 269 W C 0.493 176.813 176.519 -0.331 0.000 1.196 269 W CA 0.236 57.496 57.345 -0.142 0.000 1.206 269 W CB 1.171 30.598 29.460 -0.054 0.000 1.385 269 W HN 0.721 nan 8.180 nan 0.000 0.522 270 G N 1.516 109.338 108.800 -1.630 0.000 2.316 270 G HA2 0.177 4.137 3.960 0.001 0.000 0.203 270 G HA3 0.177 4.137 3.960 0.001 0.000 0.203 270 G C 0.986 174.586 174.900 -2.167 0.000 0.999 270 G CA 0.598 44.344 45.100 -2.257 0.000 0.649 270 G HN 2.174 nan 8.290 nan 0.000 0.489 271 G N -0.080 107.905 108.800 -1.357 0.000 2.141 271 G HA2 -0.216 3.745 3.960 0.001 0.000 0.242 271 G HA3 -0.216 3.745 3.960 0.001 0.000 0.242 271 G C 0.240 174.812 174.900 -0.548 0.000 0.982 271 G CA 0.840 45.404 45.100 -0.894 0.000 0.662 271 G HN 1.350 nan 8.290 nan 0.000 0.527 272 H N 0.330 119.252 119.070 -0.248 0.000 2.607 272 H HA 0.596 5.152 4.556 0.001 0.000 0.367 272 H C 0.791 175.995 175.328 -0.208 0.000 1.181 272 H CA 0.680 56.672 56.048 -0.093 0.000 1.402 272 H CB 1.430 31.186 29.762 -0.010 0.000 1.474 272 H HN 0.937 nan 8.280 nan 0.000 0.596 273 G N -0.711 108.095 108.800 0.010 0.000 2.616 273 G HA2 0.377 4.337 3.960 0.001 0.000 0.294 273 G HA3 0.377 4.337 3.960 0.001 0.000 0.294 273 G C -1.443 173.474 174.900 0.027 0.000 1.489 273 G CA -0.456 44.564 45.100 -0.134 0.000 0.836 273 G HN 0.617 nan 8.290 nan 0.000 0.527 274 S N -0.792 114.943 115.700 0.057 0.000 2.548 274 S HA 0.852 5.322 4.470 0.001 0.000 0.276 274 S C -0.032 174.545 174.600 -0.039 0.000 1.129 274 S CA 0.164 58.360 58.200 -0.006 0.000 0.931 274 S CB 1.585 64.782 63.200 -0.005 0.000 1.068 274 S HN 1.743 nan 8.310 nan 0.000 0.480 275 G N 2.443 110.913 108.800 -0.550 0.000 2.482 275 G HA2 0.796 4.756 3.960 0.001 0.000 0.317 275 G HA3 0.796 4.756 3.960 0.001 0.000 0.317 275 G C -1.419 173.230 174.900 -0.418 0.000 1.241 275 G CA -0.846 43.915 45.100 -0.565 0.000 0.967 275 G HN 0.922 nan 8.290 nan 0.000 0.482 276 W N 0.607 121.590 121.300 -0.528 0.000 3.146 276 W HA 0.686 5.346 4.660 0.001 0.000 0.319 276 W C -2.026 174.244 176.519 -0.415 0.000 1.258 276 W CA -1.936 55.146 57.345 -0.438 0.000 1.189 276 W CB 0.919 30.202 29.460 -0.294 0.000 1.412 276 W HN 0.508 nan 8.180 nan 0.000 0.567 277 Y N 1.465 121.778 120.300 0.022 0.000 2.334 277 Y HA 0.581 5.131 4.550 0.001 0.000 0.328 277 Y C 0.248 176.245 175.900 0.163 0.000 1.130 277 Y CA -1.270 56.816 58.100 -0.023 0.000 1.163 277 Y CB 1.728 40.200 38.460 0.020 0.000 1.207 277 Y HN 0.206 nan 8.280 nan 0.000 0.471 278 V N 2.627 122.728 119.914 0.312 0.000 2.495 278 V HA 0.194 4.314 4.120 0.001 0.000 0.298 278 V C -0.595 175.648 176.094 0.249 0.000 1.031 278 V CA -1.153 61.354 62.300 0.344 0.000 0.871 278 V CB 1.451 33.518 31.823 0.407 0.000 0.988 278 V HN 0.925 nan 8.190 nan 0.000 0.432 279 D N 2.729 123.267 120.400 0.230 0.000 2.746 279 D HA -0.170 4.471 4.640 0.001 0.000 0.236 279 D C 0.143 176.518 176.300 0.126 0.000 1.129 279 D CA 0.995 55.095 54.000 0.166 0.000 0.691 279 D CB -0.510 40.378 40.800 0.147 0.000 1.077 279 D HN 0.850 nan 8.370 nan 0.000 0.432 280 E N -0.119 120.157 120.200 0.127 0.000 3.108 280 E HA 0.213 4.563 4.350 0.001 0.000 0.228 280 E C -1.746 174.900 176.600 0.075 0.000 1.176 280 E CA -1.265 55.172 56.400 0.061 0.000 0.881 280 E CB 1.055 30.736 29.700 -0.032 0.000 1.354 280 E HN -0.057 nan 8.360 nan 0.000 0.400 281 P HA -0.008 nan 4.420 nan 0.000 0.229 281 P C 1.204 178.545 177.300 0.069 0.000 1.160 281 P CA 0.522 63.678 63.100 0.092 0.000 0.777 281 P CB 0.496 32.254 31.700 0.096 0.000 0.814 282 G N 1.241 110.069 108.800 0.047 0.000 2.422 282 G HA2 -0.225 3.735 3.960 0.001 0.000 0.218 282 G HA3 -0.225 3.735 3.960 0.001 0.000 0.218 282 G C 1.759 176.686 174.900 0.044 0.000 1.140 282 G CA 1.165 46.287 45.100 0.037 0.000 0.775 282 G HN 0.445 nan 8.290 nan 0.000 0.545 283 S N 0.309 116.034 115.700 0.041 0.000 2.406 283 S HA 0.008 4.478 4.470 0.001 0.000 0.228 283 S C 2.215 176.905 174.600 0.150 0.000 1.020 283 S CA 1.086 59.336 58.200 0.083 0.000 0.965 283 S CB -0.264 62.966 63.200 0.051 0.000 0.798 283 S HN 0.188 nan 8.310 nan 0.000 0.488 284 L N 0.927 122.236 121.223 0.143 0.000 2.109 284 L HA 0.287 4.628 4.340 0.001 0.000 0.207 284 L C 2.183 179.103 176.870 0.083 0.000 1.086 284 L CA 1.209 56.145 54.840 0.160 0.000 0.760 284 L CB -0.847 41.257 42.059 0.076 0.000 0.910 284 L HN 0.367 nan 8.230 nan 0.000 0.437 285 L N -0.362 120.897 121.223 0.060 0.000 2.083 285 L HA -0.105 4.236 4.340 0.001 0.000 0.209 285 L C 2.448 179.336 176.870 0.030 0.000 1.083 285 L CA 1.862 56.722 54.840 0.033 0.000 0.752 285 L CB -0.674 41.409 42.059 0.040 0.000 0.899 285 L HN 0.303 nan 8.230 nan 0.000 0.433 286 A N -1.536 121.316 122.820 0.053 0.000 1.897 286 A HA -0.078 4.242 4.320 0.001 0.000 0.215 286 A C 2.149 179.774 177.584 0.070 0.000 1.181 286 A CA 1.756 53.835 52.037 0.070 0.000 0.620 286 A CB -0.777 18.282 19.000 0.100 0.000 0.821 286 A HN 0.265 nan 8.150 nan 0.000 0.443 287 V N -0.731 119.179 119.914 -0.005 0.000 2.302 287 V HA -0.124 3.996 4.120 0.001 0.000 0.243 287 V C 2.412 178.405 176.094 -0.168 0.000 1.036 287 V CA 1.718 63.894 62.300 -0.208 0.000 1.020 287 V CB -0.480 30.929 31.823 -0.690 0.000 0.657 287 V HN 0.467 nan 8.190 nan 0.000 0.453 288 M N -0.930 118.566 119.600 -0.173 0.000 2.514 288 M HA 0.370 4.850 4.480 0.001 0.000 0.258 288 M C 1.036 176.953 176.300 -0.640 0.000 1.159 288 M CA 1.096 56.175 55.300 -0.369 0.000 1.116 288 M CB 0.129 32.591 32.600 -0.230 0.000 1.333 288 M HN 0.544 nan 8.290 nan 0.000 0.487 289 G N 1.146 109.792 108.800 -0.256 0.000 2.712 289 G HA2 -0.127 3.833 3.960 0.001 0.000 0.683 289 G HA3 -0.127 3.833 3.960 0.001 0.000 0.683 289 G C -2.612 172.228 174.900 -0.101 0.000 1.320 289 G CA -0.801 44.207 45.100 -0.152 0.000 0.847 289 G HN 0.053 nan 8.290 nan 0.000 0.553 290 P HA 0.007 nan 4.420 nan 0.000 0.217 290 P C 1.852 179.156 177.300 0.008 0.000 1.151 290 P CA 1.459 64.562 63.100 0.005 0.000 0.828 290 P CB 0.090 31.803 31.700 0.022 0.000 0.788 291 K N -0.343 120.047 120.400 -0.016 0.000 2.097 291 K HA -0.044 4.277 4.320 0.001 0.000 0.206 291 K C 1.939 178.537 176.600 -0.004 0.000 1.049 291 K CA 1.185 57.472 56.287 -0.000 0.000 0.933 291 K CB -1.164 31.330 32.500 -0.009 0.000 0.717 291 K HN 0.139 nan 8.250 nan 0.000 0.442 292 V N 1.289 121.139 119.914 -0.106 0.000 2.535 292 V HA -0.133 3.988 4.120 0.001 0.000 0.246 292 V C 2.184 178.334 176.094 0.094 0.000 1.045 292 V CA 1.749 63.971 62.300 -0.130 0.000 1.058 292 V CB -0.638 30.906 31.823 -0.464 0.000 0.689 292 V HN 0.306 nan 8.190 nan 0.000 0.461 293 T N -0.510 114.080 114.554 0.060 0.000 2.788 293 T HA -0.199 4.152 4.350 0.001 0.000 0.268 293 T C 1.955 176.778 174.700 0.205 0.000 1.044 293 T CA 1.153 63.336 62.100 0.139 0.000 1.139 293 T CB -0.231 68.685 68.868 0.080 0.000 0.867 293 T HN 0.344 nan 8.240 nan 0.000 0.454 294 Q N 0.003 119.901 119.800 0.164 0.000 2.167 294 Q HA -0.008 4.332 4.340 0.001 0.000 0.202 294 Q C 1.910 178.031 176.000 0.201 0.000 0.970 294 Q CA 1.084 56.980 55.803 0.156 0.000 0.855 294 Q CB -0.483 28.325 28.738 0.117 0.000 0.911 294 Q HN 0.700 nan 8.270 nan 0.000 0.438 295 Y N -0.658 119.725 120.300 0.138 0.000 2.314 295 Y HA -0.174 4.376 4.550 0.001 0.000 0.293 295 Y C 1.950 177.975 175.900 0.208 0.000 1.129 295 Y CA 1.056 59.253 58.100 0.162 0.000 1.201 295 Y CB -0.067 38.511 38.460 0.197 0.000 0.999 295 Y HN 0.197 nan 8.280 nan 0.000 0.541 296 W N 0.668 122.030 121.300 0.104 0.000 2.494 296 W HA -0.122 4.539 4.660 0.001 0.000 0.286 296 W C 1.772 178.280 176.519 -0.017 0.000 1.218 296 W CA 2.300 59.671 57.345 0.043 0.000 1.313 296 W CB -0.139 29.396 29.460 0.126 0.000 1.105 296 W HN 0.275 nan 8.180 nan 0.000 0.561 297 T N -2.972 111.678 114.554 0.159 0.000 3.038 297 T HA 0.107 4.458 4.350 0.001 0.000 0.244 297 T C 0.633 175.334 174.700 0.002 0.000 1.016 297 T CA 0.161 62.307 62.100 0.078 0.000 1.098 297 T CB 0.384 69.347 68.868 0.157 0.000 0.954 297 T HN -0.252 nan 8.240 nan 0.000 0.469 298 E N 0.871 121.081 120.200 0.017 0.000 2.232 298 E HA 0.599 4.949 4.350 0.001 0.000 0.264 298 E C 0.426 177.005 176.600 -0.036 0.000 0.973 298 E CA 0.273 56.673 56.400 -0.001 0.000 0.849 298 E CB 1.631 31.351 29.700 0.032 0.000 1.198 298 E HN 0.677 nan 8.360 nan 0.000 0.407 299 G N 1.847 110.628 108.800 -0.031 0.000 2.712 299 G HA2 -0.154 3.807 3.960 0.001 0.000 0.683 299 G HA3 -0.154 3.807 3.960 0.001 0.000 0.683 299 G C -2.052 172.806 174.900 -0.069 0.000 1.320 299 G CA -0.286 44.793 45.100 -0.035 0.000 0.847 299 G HN 0.398 nan 8.290 nan 0.000 0.553 300 P HA 0.045 nan 4.420 nan 0.000 0.223 300 P C 1.835 179.074 177.300 -0.102 0.000 1.151 300 P CA 2.095 65.157 63.100 -0.062 0.000 0.787 300 P CB -0.031 31.650 31.700 -0.032 0.000 0.788 301 A N 0.653 123.390 122.820 -0.139 0.000 1.929 301 A HA 0.066 4.386 4.320 0.001 0.000 0.216 301 A C 2.424 179.801 177.584 -0.345 0.000 1.176 301 A CA 1.739 53.636 52.037 -0.234 0.000 0.628 301 A CB -1.313 17.492 19.000 -0.326 0.000 0.816 301 A HN 0.230 nan 8.150 nan 0.000 0.444 302 A N -0.333 122.280 122.820 -0.345 0.000 1.970 302 A HA -0.040 4.281 4.320 0.001 0.000 0.216 302 A C 1.871 179.303 177.584 -0.254 0.000 1.170 302 A CA 1.351 53.175 52.037 -0.355 0.000 0.645 302 A CB -0.340 18.485 19.000 -0.292 0.000 0.816 302 A HN 0.592 nan 8.150 nan 0.000 0.447 303 E N -0.752 119.342 120.200 -0.177 0.000 2.152 303 E HA -0.101 4.250 4.350 0.001 0.000 0.192 303 E C 1.824 178.350 176.600 -0.124 0.000 0.983 303 E CA 0.828 57.151 56.400 -0.130 0.000 0.818 303 E CB -0.132 29.514 29.700 -0.090 0.000 0.758 303 E HN 0.492 nan 8.360 nan 0.000 0.467 304 L N 0.623 121.769 121.223 -0.129 0.000 2.093 304 L HA -0.068 4.273 4.340 0.001 0.000 0.208 304 L C 2.151 178.946 176.870 -0.125 0.000 1.085 304 L CA 1.481 56.256 54.840 -0.108 0.000 0.755 304 L CB -0.236 41.767 42.059 -0.094 0.000 0.904 304 L HN 0.022 nan 8.230 nan 0.000 0.435 305 A N -1.222 121.491 122.820 -0.178 0.000 1.968 305 A HA -0.207 4.113 4.320 0.001 0.000 0.217 305 A C 2.296 179.770 177.584 -0.184 0.000 1.169 305 A CA 1.565 53.482 52.037 -0.200 0.000 0.638 305 A CB -0.517 18.298 19.000 -0.308 0.000 0.812 305 A HN 0.549 nan 8.150 nan 0.000 0.446 306 E N -0.694 119.397 120.200 -0.181 0.000 2.216 306 E HA -0.185 4.165 4.350 0.001 0.000 0.192 306 E C 2.137 178.675 176.600 -0.103 0.000 0.988 306 E CA 0.865 57.177 56.400 -0.147 0.000 0.834 306 E CB -0.081 29.535 29.700 -0.139 0.000 0.772 306 E HN 0.772 nan 8.360 nan 0.000 0.479 307 Q N 0.398 120.144 119.800 -0.090 0.000 2.046 307 Q HA -0.152 4.188 4.340 0.001 0.000 0.200 307 Q C 2.067 178.044 176.000 -0.038 0.000 0.975 307 Q CA 1.185 56.951 55.803 -0.061 0.000 0.836 307 Q CB 0.117 28.819 28.738 -0.059 0.000 0.896 307 Q HN 0.141 nan 8.270 nan 0.000 0.428 308 R N -0.364 120.110 120.500 -0.045 0.000 2.148 308 R HA 0.001 4.341 4.340 0.001 0.000 0.223 308 R C 1.095 177.429 176.300 0.056 0.000 1.088 308 R CA 0.604 56.698 56.100 -0.010 0.000 0.985 308 R CB 0.127 30.404 30.300 -0.037 0.000 0.880 308 R HN 0.222 nan 8.270 nan 0.000 0.451 309 L N -0.029 121.179 121.223 -0.025 0.000 2.984 309 L HA 0.224 4.564 4.340 0.001 0.000 0.246 309 L C 1.444 178.229 176.870 -0.142 0.000 1.268 309 L CA -0.354 54.426 54.840 -0.101 0.000 1.054 309 L CB 1.097 43.058 42.059 -0.163 0.000 1.393 309 L HN 0.186 nan 8.230 nan 0.000 0.532 310 G N -1.080 107.697 108.800 -0.040 0.000 2.494 310 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 310 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 310 G C 1.443 176.312 174.900 -0.051 0.000 1.140 310 G CA 0.277 45.346 45.100 -0.052 0.000 0.801 310 G HN 0.630 nan 8.290 nan 0.000 0.536 311 H N 0.850 119.875 119.070 -0.075 0.000 2.559 311 H HA -0.009 4.548 4.556 0.001 0.000 0.273 311 H C 1.695 176.979 175.328 -0.073 0.000 1.000 311 H CA 1.574 57.582 56.048 -0.066 0.000 1.195 311 H CB -0.564 29.164 29.762 -0.057 0.000 1.368 311 H HN 0.393 nan 8.280 nan 0.000 0.592 312 T N -4.566 109.674 114.554 -0.523 0.000 3.022 312 T HA 0.337 4.688 4.350 0.001 0.000 0.250 312 T C 1.776 176.318 174.700 -0.263 0.000 1.060 312 T CA 0.490 62.324 62.100 -0.442 0.000 1.013 312 T CB 0.014 68.549 68.868 -0.556 0.000 0.982 312 T HN 0.498 nan 8.240 nan 0.000 0.508 313 G N 1.838 110.513 108.800 -0.209 0.000 2.205 313 G HA2 -0.267 3.693 3.960 0.001 0.000 0.261 313 G HA3 -0.267 3.693 3.960 0.001 0.000 0.261 313 G C 0.090 174.869 174.900 -0.200 0.000 0.980 313 G CA 0.338 45.338 45.100 -0.165 0.000 0.632 313 G HN 0.587 nan 8.290 nan 0.000 0.533 314 M N 1.756 121.227 119.600 -0.215 0.000 2.211 314 M HA 0.366 4.846 4.480 0.001 0.000 0.356 314 M C -2.127 174.094 176.300 -0.131 0.000 1.216 314 M CA -1.452 53.740 55.300 -0.180 0.000 1.134 314 M CB 0.840 33.341 32.600 -0.165 0.000 1.564 314 M HN -0.037 nan 8.290 nan 0.000 0.463 315 P HA 0.124 nan 4.420 nan 0.000 0.245 315 P C 0.702 178.017 177.300 0.025 0.000 1.740 315 P CA -0.373 62.711 63.100 -0.026 0.000 1.125 315 P CB -0.056 31.646 31.700 0.003 0.000 1.747 316 V N 1.616 121.495 119.914 -0.058 0.000 2.913 316 V HA -0.116 4.004 4.120 0.001 0.000 0.260 316 V C 1.827 177.874 176.094 -0.077 0.000 1.098 316 V CA 1.010 63.262 62.300 -0.080 0.000 1.121 316 V CB -1.206 30.498 31.823 -0.199 0.000 0.714 316 V HN 0.239 nan 8.190 nan 0.000 0.487 317 R N 0.253 120.698 120.500 -0.092 0.000 2.276 317 R HA 0.164 4.505 4.340 0.001 0.000 0.203 317 R C 2.171 178.564 176.300 0.155 0.000 1.017 317 R CA 0.714 56.775 56.100 -0.066 0.000 1.010 317 R CB -0.108 30.138 30.300 -0.090 0.000 0.900 317 R HN 0.510 nan 8.270 nan 0.000 0.469 318 R N -0.504 120.107 120.500 0.184 0.000 2.308 318 R HA 0.233 4.574 4.340 0.001 0.000 0.202 318 R C 0.294 176.788 176.300 0.323 0.000 0.898 318 R CA 0.039 56.283 56.100 0.241 0.000 1.046 318 R CB 0.422 30.848 30.300 0.211 0.000 1.026 318 R HN 0.027 nan 8.270 nan 0.000 0.512 319 M N 1.945 121.751 119.600 0.343 0.000 2.146 319 M HA 0.188 4.668 4.480 0.001 0.000 0.352 319 M C -0.588 175.917 176.300 0.342 0.000 1.343 319 M CA -0.340 55.160 55.300 0.333 0.000 1.115 319 M CB 1.423 34.089 32.600 0.110 0.000 1.657 319 M HN -0.160 nan 8.290 nan 0.000 0.471 320 V N -0.112 119.948 119.914 0.243 0.000 2.925 320 V HA 0.923 5.044 4.120 0.001 0.000 0.311 320 V C 0.444 176.562 176.094 0.040 0.000 1.104 320 V CA -0.486 61.849 62.300 0.058 0.000 0.954 320 V CB 1.306 33.200 31.823 0.119 0.000 1.022 320 V HN 1.043 nan 8.190 nan 0.000 0.427 321 G N 1.213 109.876 108.800 -0.229 0.000 2.249 321 G HA2 -0.272 3.688 3.960 0.001 0.000 0.273 321 G HA3 -0.272 3.688 3.960 0.001 0.000 0.273 321 G C 0.150 174.918 174.900 -0.219 0.000 1.036 321 G CA 0.870 45.831 45.100 -0.233 0.000 0.824 321 G HN 1.276 nan 8.290 nan 0.000 0.504 322 Q N 0.037 119.667 119.800 -0.284 0.000 2.373 322 Q HA 0.451 4.792 4.340 0.001 0.000 0.255 322 Q C 0.433 176.390 176.000 -0.073 0.000 0.980 322 Q CA -0.066 55.659 55.803 -0.130 0.000 0.882 322 Q CB 0.301 28.998 28.738 -0.069 0.000 1.249 322 Q HN 0.861 nan 8.270 nan 0.000 0.438 323 H N 1.879 120.942 119.070 -0.012 0.000 2.667 323 H HA 0.638 5.194 4.556 0.001 0.000 0.353 323 H C -1.260 174.079 175.328 0.018 0.000 1.072 323 H CA -0.947 55.117 56.048 0.027 0.000 1.214 323 H CB 1.226 30.979 29.762 -0.015 0.000 1.600 323 H HN 0.574 nan 8.280 nan 0.000 0.527 324 M N 2.767 122.346 119.600 -0.035 0.000 2.433 324 M HA 0.484 4.964 4.480 0.001 0.000 0.290 324 M C -1.603 174.482 176.300 -0.358 0.000 1.173 324 M CA -0.367 54.772 55.300 -0.269 0.000 0.905 324 M CB 2.528 34.840 32.600 -0.479 0.000 1.692 324 M HN 0.867 nan 8.290 nan 0.000 0.462 325 T N 4.824 119.336 114.554 -0.069 0.000 2.812 325 T HA 0.520 4.871 4.350 0.001 0.000 0.282 325 T C -0.585 174.230 174.700 0.192 0.000 0.990 325 T CA -0.530 61.612 62.100 0.069 0.000 0.960 325 T CB 1.083 70.100 68.868 0.249 0.000 0.948 325 T HN 0.411 nan 8.240 nan 0.000 0.438 326 I N 3.899 124.644 120.570 0.292 0.000 2.291 326 I HA 0.253 4.423 4.170 0.001 0.000 0.292 326 I C 0.311 176.788 176.117 0.599 0.000 1.064 326 I CA -1.087 60.526 61.300 0.520 0.000 1.269 326 I CB -0.224 38.058 38.000 0.469 0.000 1.418 326 I HN 0.647 nan 8.210 nan 0.000 0.485 327 F N 10.449 130.692 119.950 0.489 0.000 2.629 327 F HA 0.084 4.611 4.527 0.001 0.000 0.377 327 F C -1.291 174.744 175.800 0.393 0.000 1.101 327 F CA -0.524 57.628 58.000 0.254 0.000 1.301 327 F CB 0.648 39.584 39.000 -0.106 0.000 1.062 327 F HN 0.392 nan 8.300 nan 0.000 0.583 328 P HA 0.020 nan 4.420 nan 0.000 0.218 328 P C 0.269 177.485 177.300 -0.140 0.000 1.151 328 P CA 1.137 63.621 63.100 -1.027 0.000 0.850 328 P CB 0.229 31.038 31.700 -1.484 0.000 0.801 329 T N -4.091 110.475 114.554 0.020 0.000 3.380 329 T HA 0.249 4.599 4.350 0.001 0.000 0.289 329 T C -0.109 174.658 174.700 0.112 0.000 1.012 329 T CA -0.441 61.821 62.100 0.270 0.000 0.944 329 T CB -1.517 67.492 68.868 0.234 0.000 1.172 329 T HN 0.021 nan 8.240 nan 0.000 0.502 330 C N 2.629 122.035 119.300 0.178 0.000 2.184 330 C HA 0.742 5.203 4.460 0.001 0.000 0.328 330 C C -0.043 175.039 174.990 0.153 0.000 1.081 330 C CA -0.205 58.904 59.018 0.152 0.000 1.533 330 C CB -1.620 26.345 27.740 0.374 0.000 1.905 330 C HN 0.609 nan 8.230 nan 0.000 0.439 331 S N 4.831 120.482 115.700 -0.081 0.000 2.501 331 S HA 0.934 5.404 4.470 0.001 0.000 0.301 331 S C -0.722 173.785 174.600 -0.156 0.000 1.096 331 S CA -0.360 57.746 58.200 -0.157 0.000 1.063 331 S CB 1.087 64.173 63.200 -0.190 0.000 1.042 331 S HN 0.807 nan 8.310 nan 0.000 0.494 332 F N -0.383 119.573 119.950 0.009 0.000 2.741 332 F HA 0.663 5.191 4.527 0.001 0.000 0.313 332 F C -1.965 173.969 175.800 0.222 0.000 1.153 332 F CA -1.460 56.552 58.000 0.020 0.000 0.931 332 F CB 0.905 39.885 39.000 -0.034 0.000 1.335 332 F HN 0.269 nan 8.300 nan 0.000 0.460 333 L N 2.171 123.622 121.223 0.380 0.000 2.356 333 L HA 0.402 4.743 4.340 0.001 0.000 0.264 333 L C -2.073 174.890 176.870 0.154 0.000 1.029 333 L CA -1.637 53.337 54.840 0.222 0.000 0.897 333 L CB 1.457 43.611 42.059 0.159 0.000 1.256 333 L HN 0.409 nan 8.230 nan 0.000 0.444 334 P HA -0.140 nan 4.420 nan 0.000 0.216 334 P C 1.295 178.601 177.300 0.009 0.000 1.150 334 P CA 1.356 64.573 63.100 0.195 0.000 0.843 334 P CB 0.249 32.097 31.700 0.247 0.000 0.787 335 T N -1.965 112.378 114.554 -0.351 0.000 2.978 335 T HA 0.030 4.381 4.350 0.001 0.000 0.262 335 T C 1.326 175.724 174.700 -0.504 0.000 1.063 335 T CA 0.989 62.559 62.100 -0.884 0.000 1.140 335 T CB -0.769 67.416 68.868 -1.138 0.000 0.886 335 T HN 0.135 nan 8.240 nan 0.000 0.470 336 F N 1.117 121.035 119.950 -0.053 0.000 2.743 336 F HA 0.254 4.781 4.527 0.001 0.000 0.297 336 F C 1.088 177.030 175.800 0.237 0.000 1.131 336 F CA -0.566 57.501 58.000 0.111 0.000 1.426 336 F CB -0.221 38.811 39.000 0.053 0.000 1.116 336 F HN 0.011 nan 8.300 nan 0.000 0.583 337 N N 0.187 119.024 118.700 0.228 0.000 2.878 337 N HA -0.237 4.504 4.740 0.001 0.000 0.247 337 N C -0.346 175.199 175.510 0.058 0.000 1.021 337 N CA 0.447 53.551 53.050 0.089 0.000 0.873 337 N CB -1.770 36.660 38.487 -0.094 0.000 1.128 337 N HN 0.310 nan 8.380 nan 0.000 0.571 338 N N 1.078 119.827 118.700 0.081 0.000 2.488 338 N HA 0.308 5.048 4.740 0.001 0.000 0.274 338 N C -0.415 175.049 175.510 -0.076 0.000 1.111 338 N CA 0.301 53.343 53.050 -0.013 0.000 0.974 338 N CB 0.561 38.962 38.487 -0.142 0.000 1.089 338 N HN 0.258 nan 8.380 nan 0.000 0.465 339 I N 2.754 123.155 120.570 -0.282 0.000 2.785 339 I HA 0.509 4.679 4.170 0.001 0.000 0.302 339 I C -0.149 175.648 176.117 -0.534 0.000 1.069 339 I CA -0.943 60.089 61.300 -0.447 0.000 1.045 339 I CB 2.237 39.724 38.000 -0.854 0.000 1.236 339 I HN 0.511 nan 8.210 nan 0.000 0.429 340 R N 4.515 124.708 120.500 -0.512 0.000 2.680 340 R HA 0.747 5.087 4.340 0.001 0.000 0.269 340 R C -2.037 173.836 176.300 -0.713 0.000 1.026 340 R CA -0.892 54.843 56.100 -0.608 0.000 0.889 340 R CB 1.878 31.674 30.300 -0.841 0.000 1.241 340 R HN 0.470 nan 8.270 nan 0.000 0.463 341 I N 0.954 121.132 120.570 -0.653 0.000 2.465 341 I HA 0.380 4.551 4.170 0.001 0.000 0.291 341 I C -0.987 174.653 176.117 -0.796 0.000 1.014 341 I CA -0.733 60.146 61.300 -0.701 0.000 1.093 341 I CB 1.647 39.320 38.000 -0.546 0.000 1.267 341 I HN 0.510 nan 8.210 nan 0.000 0.431 342 W N 4.825 125.941 121.300 -0.308 0.000 2.342 342 W HA 0.362 5.023 4.660 0.001 0.000 0.310 342 W C 0.056 176.367 176.519 -0.345 0.000 1.128 342 W CA -0.600 56.604 57.345 -0.234 0.000 1.322 342 W CB 0.092 29.538 29.460 -0.023 0.000 1.251 342 W HN 0.333 nan 8.180 nan 0.000 0.439 343 H N 4.709 123.730 119.070 -0.083 0.000 2.705 343 H HA 0.176 4.732 4.556 0.001 0.000 0.291 343 H C -1.981 173.227 175.328 -0.200 0.000 1.085 343 H CA -2.444 53.430 56.048 -0.290 0.000 1.357 343 H CB 0.496 29.938 29.762 -0.535 0.000 1.419 343 H HN 0.097 nan 8.280 nan 0.000 0.462 344 P HA 0.079 nan 4.420 nan 0.000 0.271 344 P C 0.171 177.459 177.300 -0.020 0.000 1.216 344 P CA -0.330 62.728 63.100 -0.069 0.000 0.771 344 P CB 1.047 32.544 31.700 -0.338 0.000 0.864 345 R N 2.452 122.951 120.500 -0.003 0.000 2.782 345 R HA 0.486 4.827 4.340 0.001 0.000 0.293 345 R C 0.684 176.858 176.300 -0.210 0.000 1.333 345 R CA -0.225 55.835 56.100 -0.066 0.000 1.479 345 R CB 0.298 30.575 30.300 -0.040 0.000 1.306 345 R HN 0.909 nan 8.270 nan 0.000 0.654 346 G N 1.970 110.401 108.800 -0.614 0.000 2.710 346 G HA2 -0.203 3.758 3.960 0.001 0.000 0.668 346 G HA3 -0.203 3.758 3.960 0.001 0.000 0.668 346 G C -2.035 172.265 174.900 -1.001 0.000 1.320 346 G CA -0.649 43.772 45.100 -1.131 0.000 0.860 346 G HN 0.096 nan 8.290 nan 0.000 0.538 347 P HA 0.002 nan 4.420 nan 0.000 0.225 347 P C 0.935 178.215 177.300 -0.033 0.000 1.156 347 P CA 1.145 64.156 63.100 -0.148 0.000 0.787 347 P CB 0.080 31.772 31.700 -0.013 0.000 0.802 348 N N -0.414 118.249 118.700 -0.062 0.000 2.236 348 N HA 0.075 4.816 4.740 0.001 0.000 0.196 348 N C 0.310 175.837 175.510 0.028 0.000 1.114 348 N CA 0.295 53.351 53.050 0.010 0.000 0.859 348 N CB 1.229 39.722 38.487 0.010 0.000 0.982 348 N HN 0.358 nan 8.380 nan 0.000 0.493 349 E N 0.651 120.857 120.200 0.010 0.000 2.392 349 E HA 0.461 4.811 4.350 0.001 0.000 0.279 349 E C -1.427 175.217 176.600 0.074 0.000 0.964 349 E CA -0.624 55.806 56.400 0.050 0.000 0.777 349 E CB 2.152 31.870 29.700 0.030 0.000 1.249 349 E HN 0.069 nan 8.360 nan 0.000 0.449 350 I N -1.552 119.092 120.570 0.124 0.000 3.191 350 I HA 0.614 4.784 4.170 0.001 0.000 0.313 350 I C -1.105 175.111 176.117 0.165 0.000 1.193 350 I CA -0.895 60.494 61.300 0.149 0.000 0.968 350 I CB 2.370 40.494 38.000 0.206 0.000 1.262 350 I HN 0.352 nan 8.210 nan 0.000 0.456 351 E N 1.542 121.842 120.200 0.166 0.000 2.222 351 E HA 0.580 4.931 4.350 0.001 0.000 0.267 351 E C -1.491 175.213 176.600 0.173 0.000 0.884 351 E CA -1.018 55.503 56.400 0.203 0.000 0.764 351 E CB 3.061 32.945 29.700 0.307 0.000 1.169 351 E HN 0.439 nan 8.360 nan 0.000 0.413 352 V N 2.847 122.739 119.914 -0.036 0.000 2.328 352 V HA 0.215 4.336 4.120 0.001 0.000 0.278 352 V C -1.074 174.847 176.094 -0.287 0.000 1.021 352 V CA -0.782 61.326 62.300 -0.321 0.000 0.838 352 V CB 0.164 31.498 31.823 -0.815 0.000 0.999 352 V HN 0.625 nan 8.190 nan 0.000 0.447 353 W N 3.998 125.027 121.300 -0.450 0.000 2.298 353 W HA 0.742 5.403 4.660 0.001 0.000 0.327 353 W C 0.304 176.700 176.519 -0.205 0.000 0.988 353 W CA -0.968 56.229 57.345 -0.247 0.000 1.448 353 W CB 1.137 30.544 29.460 -0.088 0.000 1.243 353 W HN 0.615 nan 8.180 nan 0.000 0.388 354 A N 4.828 127.644 122.820 -0.006 0.000 2.317 354 A HA 0.930 5.251 4.320 0.001 0.000 0.327 354 A C -1.058 176.683 177.584 0.263 0.000 1.178 354 A CA -0.422 51.642 52.037 0.045 0.000 0.817 354 A CB 0.654 19.710 19.000 0.093 0.000 1.189 354 A HN 0.511 nan 8.150 nan 0.000 0.489 355 F N -0.341 119.658 119.950 0.083 0.000 2.692 355 F HA 0.862 5.389 4.527 0.001 0.000 0.320 355 F C -0.356 175.509 175.800 0.109 0.000 1.123 355 F CA -0.719 57.352 58.000 0.119 0.000 0.961 355 F CB 1.617 40.714 39.000 0.161 0.000 1.383 355 F HN 0.503 nan 8.300 nan 0.000 0.483 356 T N 2.000 116.695 114.554 0.236 0.000 2.863 356 T HA 0.668 5.019 4.350 0.001 0.000 0.285 356 T C -1.127 173.628 174.700 0.092 0.000 1.009 356 T CA -0.581 61.579 62.100 0.100 0.000 0.989 356 T CB 0.986 69.947 68.868 0.154 0.000 1.004 356 T HN 0.717 nan 8.240 nan 0.000 0.455 357 L N 4.184 125.394 121.223 -0.021 0.000 2.352 357 L HA 0.883 5.223 4.340 0.001 0.000 0.269 357 L C -0.157 176.608 176.870 -0.174 0.000 1.034 357 L CA -1.081 53.703 54.840 -0.093 0.000 0.806 357 L CB 1.853 43.850 42.059 -0.102 0.000 1.244 357 L HN 0.595 nan 8.230 nan 0.000 0.447 358 V N -2.954 116.849 119.914 -0.185 0.000 3.181 358 V HA 0.509 4.629 4.120 0.001 0.000 0.308 358 V C -1.060 174.954 176.094 -0.133 0.000 1.214 358 V CA -1.126 61.039 62.300 -0.225 0.000 1.053 358 V CB 2.106 33.832 31.823 -0.162 0.000 1.069 358 V HN 0.527 nan 8.190 nan 0.000 0.441 359 D N 0.803 121.151 120.400 -0.086 0.000 2.345 359 D HA 0.500 5.141 4.640 0.001 0.000 0.247 359 D C 1.085 177.375 176.300 -0.017 0.000 1.108 359 D CA 0.581 54.575 54.000 -0.009 0.000 0.894 359 D CB 2.088 42.937 40.800 0.082 0.000 1.203 359 D HN 0.886 nan 8.370 nan 0.000 0.430 360 A N 2.868 125.683 122.820 -0.008 0.000 1.933 360 A HA -0.213 4.107 4.320 0.001 0.000 0.218 360 A C 1.511 179.097 177.584 0.003 0.000 1.175 360 A CA 1.666 53.697 52.037 -0.010 0.000 0.628 360 A CB -0.156 18.842 19.000 -0.003 0.000 0.814 360 A HN 0.631 nan 8.150 nan 0.000 0.444 361 D N 0.035 120.447 120.400 0.021 0.000 2.333 361 D HA 0.284 4.925 4.640 0.001 0.000 0.208 361 D C 0.906 177.235 176.300 0.050 0.000 0.984 361 D CA 0.488 54.507 54.000 0.032 0.000 0.873 361 D CB -0.884 39.938 40.800 0.036 0.000 0.935 361 D HN 0.396 nan 8.370 nan 0.000 0.521 362 A N 2.274 125.130 122.820 0.059 0.000 2.584 362 A HA 0.225 4.545 4.320 0.001 0.000 0.239 362 A C -1.957 175.629 177.584 0.003 0.000 1.043 362 A CA -0.672 51.392 52.037 0.045 0.000 0.756 362 A CB -0.481 18.486 19.000 -0.055 0.000 0.963 362 A HN 0.164 nan 8.150 nan 0.000 0.511 363 P HA 0.094 nan 4.420 nan 0.000 0.266 363 P C 0.929 178.225 177.300 -0.007 0.000 1.195 363 P CA 0.711 63.820 63.100 0.014 0.000 0.768 363 P CB 0.715 32.436 31.700 0.035 0.000 0.838 364 A N 3.395 126.219 122.820 0.007 0.000 1.958 364 A HA -0.274 4.046 4.320 0.001 0.000 0.221 364 A C 2.228 179.821 177.584 0.014 0.000 1.178 364 A CA 2.147 54.190 52.037 0.010 0.000 0.642 364 A CB -1.329 17.679 19.000 0.013 0.000 0.816 364 A HN 0.688 nan 8.150 nan 0.000 0.453 365 E N -0.578 119.630 120.200 0.014 0.000 2.085 365 E HA -0.196 4.155 4.350 0.001 0.000 0.194 365 E C 1.808 178.414 176.600 0.011 0.000 0.994 365 E CA 1.427 57.838 56.400 0.018 0.000 0.801 365 E CB -0.139 29.573 29.700 0.021 0.000 0.743 365 E HN 0.534 nan 8.360 nan 0.000 0.453 366 I N 1.360 121.916 120.570 -0.024 0.000 2.315 366 I HA -0.219 3.952 4.170 0.001 0.000 0.248 366 I C 2.231 178.388 176.117 0.067 0.000 1.117 366 I CA 1.257 62.520 61.300 -0.062 0.000 1.404 366 I CB -0.895 36.920 38.000 -0.308 0.000 1.071 366 I HN 0.134 nan 8.210 nan 0.000 0.419 367 K N 0.528 120.958 120.400 0.049 0.000 2.032 367 K HA -0.244 4.076 4.320 0.001 0.000 0.209 367 K C 2.007 178.687 176.600 0.133 0.000 1.048 367 K CA 1.621 57.964 56.287 0.093 0.000 0.927 367 K CB -0.170 32.349 32.500 0.031 0.000 0.712 367 K HN 0.125 nan 8.250 nan 0.000 0.441 368 E N 1.061 121.315 120.200 0.089 0.000 2.204 368 E HA -0.151 4.200 4.350 0.001 0.000 0.194 368 E C 1.805 178.478 176.600 0.121 0.000 0.989 368 E CA 1.003 57.457 56.400 0.090 0.000 0.824 368 E CB 0.153 29.888 29.700 0.058 0.000 0.756 368 E HN 0.160 nan 8.360 nan 0.000 0.477 369 E N -0.606 119.662 120.200 0.115 0.000 2.072 369 E HA -0.171 4.180 4.350 0.001 0.000 0.191 369 E C 1.821 178.514 176.600 0.155 0.000 0.985 369 E CA 0.966 57.440 56.400 0.123 0.000 0.801 369 E CB -0.307 29.376 29.700 -0.029 0.000 0.750 369 E HN 0.480 nan 8.360 nan 0.000 0.452 370 Y N 0.786 121.147 120.300 0.102 0.000 2.293 370 Y HA -0.141 4.409 4.550 0.001 0.000 0.291 370 Y C 2.698 178.691 175.900 0.154 0.000 1.137 370 Y CA 1.343 59.517 58.100 0.123 0.000 1.202 370 Y CB -0.005 38.504 38.460 0.082 0.000 0.990 370 Y HN -0.029 nan 8.280 nan 0.000 0.537 371 R N 0.500 121.164 120.500 0.274 0.000 2.064 371 R HA -0.178 4.162 4.340 0.001 0.000 0.228 371 R C 2.449 178.842 176.300 0.154 0.000 1.144 371 R CA 1.593 57.808 56.100 0.191 0.000 0.932 371 R CB -0.305 30.073 30.300 0.131 0.000 0.833 371 R HN 0.204 nan 8.270 nan 0.000 0.429 372 R N -0.703 119.865 120.500 0.113 0.000 2.120 372 R HA -0.149 4.192 4.340 0.001 0.000 0.234 372 R C 1.922 178.191 176.300 -0.050 0.000 1.123 372 R CA 1.805 57.912 56.100 0.011 0.000 0.975 372 R CB -0.153 30.115 30.300 -0.053 0.000 0.866 372 R HN 0.427 nan 8.270 nan 0.000 0.446 373 H N -0.595 118.491 119.070 0.026 0.000 2.436 373 H HA 0.073 4.629 4.556 0.001 0.000 0.294 373 H C 1.753 177.089 175.328 0.013 0.000 1.048 373 H CA 1.381 57.421 56.048 -0.013 0.000 1.353 373 H CB 0.067 29.802 29.762 -0.044 0.000 1.414 373 H HN 0.271 nan 8.280 nan 0.000 0.536 374 N N 0.151 119.004 118.700 0.256 0.000 2.270 374 N HA -0.088 4.652 4.740 0.001 0.000 0.181 374 N C 1.582 177.227 175.510 0.224 0.000 1.016 374 N CA 0.909 54.166 53.050 0.346 0.000 0.870 374 N CB 0.171 38.883 38.487 0.374 0.000 0.979 374 N HN 0.311 nan 8.380 nan 0.000 0.431 375 I N 1.358 122.005 120.570 0.128 0.000 2.202 375 I HA -0.243 3.927 4.170 0.001 0.000 0.242 375 I C 2.410 178.524 176.117 -0.005 0.000 1.091 375 I CA 1.150 62.492 61.300 0.070 0.000 1.368 375 I CB -0.070 37.955 38.000 0.042 0.000 1.058 375 I HN 0.125 nan 8.210 nan 0.000 0.410 376 R N 0.500 120.963 120.500 -0.061 0.000 2.236 376 R HA 0.039 4.379 4.340 0.001 0.000 0.208 376 R C 1.545 177.757 176.300 -0.147 0.000 1.036 376 R CA 1.059 57.093 56.100 -0.110 0.000 1.001 376 R CB -0.455 29.758 30.300 -0.145 0.000 0.896 376 R HN 0.276 nan 8.270 nan 0.000 0.464 377 N N -0.462 118.086 118.700 -0.253 0.000 2.499 377 N HA 0.076 4.817 4.740 0.001 0.000 0.182 377 N C 0.113 175.288 175.510 -0.559 0.000 1.034 377 N CA 0.898 53.626 53.050 -0.537 0.000 0.882 377 N CB 0.218 37.918 38.487 -1.311 0.000 1.125 377 N HN 0.250 nan 8.380 nan 0.000 0.436 378 F N 0.476 120.497 119.950 0.118 0.000 2.724 378 F HA 0.322 4.849 4.527 0.001 0.000 0.310 378 F C 1.066 176.979 175.800 0.187 0.000 1.107 378 F CA -0.852 57.257 58.000 0.182 0.000 1.218 378 F CB -0.251 38.876 39.000 0.212 0.000 1.042 378 F HN -0.199 nan 8.300 nan 0.000 0.540 379 S N 0.426 116.222 115.700 0.160 0.000 2.634 379 S HA 0.566 5.036 4.470 0.001 0.000 0.261 379 S C 1.700 176.060 174.600 -0.401 0.000 1.271 379 S CA -0.095 58.099 58.200 -0.010 0.000 0.985 379 S CB 1.336 64.531 63.200 -0.007 0.000 0.968 379 S HN 0.172 nan 8.310 nan 0.000 0.568 380 A N 0.708 122.991 122.820 -0.895 0.000 2.032 380 A HA 0.110 4.431 4.320 0.001 0.000 0.221 380 A C 1.862 179.135 177.584 -0.519 0.000 1.165 380 A CA 1.607 52.933 52.037 -1.184 0.000 0.645 380 A CB -1.490 16.869 19.000 -1.069 0.000 0.807 380 A HN 1.255 nan 8.150 nan 0.000 0.453 381 G N -0.838 107.778 108.800 -0.307 0.000 3.393 381 G HA2 0.430 4.391 3.960 0.001 0.000 0.255 381 G HA3 0.430 4.391 3.960 0.001 0.000 0.255 381 G C 0.642 175.458 174.900 -0.140 0.000 1.097 381 G CA 0.405 45.393 45.100 -0.185 0.000 0.780 381 G HN 0.712 nan 8.290 nan 0.000 0.540 382 G N 0.076 108.797 108.800 -0.132 0.000 2.491 382 G HA2 0.304 4.265 3.960 0.001 0.000 0.238 382 G HA3 0.304 4.265 3.960 0.001 0.000 0.238 382 G C 1.344 176.188 174.900 -0.093 0.000 1.277 382 G CA 0.291 45.335 45.100 -0.094 0.000 0.851 382 G HN 0.597 nan 8.290 nan 0.000 0.573 383 V N -0.272 119.566 119.914 -0.126 0.000 2.913 383 V HA -0.013 4.107 4.120 0.001 0.000 0.260 383 V C 1.886 177.798 176.094 -0.303 0.000 1.098 383 V CA 1.376 63.548 62.300 -0.214 0.000 1.121 383 V CB -0.905 30.752 31.823 -0.276 0.000 0.714 383 V HN 0.536 nan 8.190 nan 0.000 0.487 384 F N 0.681 120.522 119.950 -0.182 0.000 2.343 384 F HA 0.252 4.780 4.527 0.001 0.000 0.286 384 F C 2.428 178.284 175.800 0.093 0.000 1.057 384 F CA 1.154 59.081 58.000 -0.122 0.000 1.365 384 F CB -0.375 38.385 39.000 -0.400 0.000 1.114 384 F HN 0.144 nan 8.300 nan 0.000 0.545 385 E N 0.745 121.104 120.200 0.264 0.000 2.058 385 E HA -0.241 4.110 4.350 0.001 0.000 0.194 385 E C 2.051 178.712 176.600 0.102 0.000 0.997 385 E CA 1.709 58.267 56.400 0.263 0.000 0.801 385 E CB -0.291 29.549 29.700 0.233 0.000 0.746 385 E HN 0.362 nan 8.360 nan 0.000 0.450 386 Q N -0.072 119.729 119.800 0.003 0.000 2.156 386 Q HA -0.245 4.095 4.340 0.001 0.000 0.211 386 Q C 1.764 177.722 176.000 -0.070 0.000 0.995 386 Q CA 1.872 57.639 55.803 -0.060 0.000 0.877 386 Q CB -0.216 28.472 28.738 -0.084 0.000 0.920 386 Q HN 0.447 nan 8.270 nan 0.000 0.416 387 D N 0.154 120.526 120.400 -0.047 0.000 2.149 387 D HA -0.119 4.522 4.640 0.001 0.000 0.201 387 D C 1.430 177.590 176.300 -0.232 0.000 0.972 387 D CA 0.907 54.830 54.000 -0.128 0.000 0.835 387 D CB -0.224 40.480 40.800 -0.160 0.000 0.966 387 D HN 0.272 nan 8.370 nan 0.000 0.476 388 D N 0.736 121.000 120.400 -0.227 0.000 2.104 388 D HA -0.122 4.519 4.640 0.001 0.000 0.194 388 D C 2.160 177.873 176.300 -0.978 0.000 0.994 388 D CA 1.296 54.870 54.000 -0.710 0.000 0.830 388 D CB -0.370 40.026 40.800 -0.673 0.000 0.959 388 D HN 0.241 nan 8.370 nan 0.000 0.452 389 G N 1.016 109.556 108.800 -0.433 0.000 2.421 389 G HA2 -0.313 3.648 3.960 0.001 0.000 0.216 389 G HA3 -0.313 3.648 3.960 0.001 0.000 0.216 389 G C 1.584 176.429 174.900 -0.092 0.000 1.171 389 G CA 1.062 46.093 45.100 -0.114 0.000 0.775 389 G HN 0.253 nan 8.290 nan 0.000 0.543 390 E N 1.125 121.244 120.200 -0.135 0.000 2.085 390 E HA -0.140 4.210 4.350 0.001 0.000 0.194 390 E C 2.201 178.725 176.600 -0.127 0.000 0.994 390 E CA 1.845 58.180 56.400 -0.107 0.000 0.801 390 E CB -0.499 29.132 29.700 -0.115 0.000 0.743 390 E HN 0.608 nan 8.360 nan 0.000 0.453 391 N N -0.905 117.663 118.700 -0.220 0.000 2.080 391 N HA -0.131 4.609 4.740 0.001 0.000 0.189 391 N C 1.362 176.809 175.510 -0.104 0.000 1.036 391 N CA 1.369 54.298 53.050 -0.201 0.000 0.846 391 N CB -0.265 38.056 38.487 -0.277 0.000 1.015 391 N HN 0.261 nan 8.380 nan 0.000 0.423 392 W N 0.979 122.183 121.300 -0.160 0.000 2.374 392 W HA -0.000 4.660 4.660 0.001 0.000 0.288 392 W C 1.973 178.361 176.519 -0.219 0.000 1.218 392 W CA 0.267 57.459 57.345 -0.255 0.000 1.245 392 W CB -1.207 28.169 29.460 -0.140 0.000 1.126 392 W HN -0.068 nan 8.180 nan 0.000 0.545 393 V N 0.610 120.584 119.914 0.100 0.000 2.343 393 V HA -0.254 3.867 4.120 0.001 0.000 0.247 393 V C 2.347 178.431 176.094 -0.016 0.000 1.051 393 V CA 1.933 64.264 62.300 0.051 0.000 1.036 393 V CB -0.689 31.167 31.823 0.054 0.000 0.654 393 V HN 0.060 nan 8.190 nan 0.000 0.451 394 E N -0.111 120.061 120.200 -0.046 0.000 2.152 394 E HA -0.109 4.241 4.350 0.001 0.000 0.192 394 E C 2.192 178.730 176.600 -0.104 0.000 0.983 394 E CA 1.129 57.490 56.400 -0.066 0.000 0.818 394 E CB -0.172 29.486 29.700 -0.070 0.000 0.758 394 E HN 0.591 nan 8.360 nan 0.000 0.467 395 I N 0.926 121.389 120.570 -0.178 0.000 2.179 395 I HA -0.306 3.865 4.170 0.001 0.000 0.242 395 I C 2.674 178.654 176.117 -0.229 0.000 1.088 395 I CA 1.221 62.343 61.300 -0.297 0.000 1.357 395 I CB -0.218 37.395 38.000 -0.645 0.000 1.051 395 I HN 0.053 nan 8.210 nan 0.000 0.409 396 Q N 1.214 120.905 119.800 -0.182 0.000 2.167 396 Q HA -0.221 4.119 4.340 0.001 0.000 0.202 396 Q C 2.008 178.003 176.000 -0.009 0.000 0.970 396 Q CA 1.552 57.328 55.803 -0.045 0.000 0.855 396 Q CB -0.084 28.659 28.738 0.008 0.000 0.911 396 Q HN 0.194 nan 8.270 nan 0.000 0.438 397 K N -0.645 119.742 120.400 -0.022 0.000 2.057 397 K HA -0.040 4.280 4.320 0.001 0.000 0.207 397 K C 1.814 178.409 176.600 -0.008 0.000 1.049 397 K CA 1.802 58.085 56.287 -0.007 0.000 0.931 397 K CB -0.952 31.541 32.500 -0.011 0.000 0.714 397 K HN 0.270 nan 8.250 nan 0.000 0.440 398 G N 0.605 109.388 108.800 -0.028 0.000 2.408 398 G HA2 -0.164 3.797 3.960 0.001 0.000 0.217 398 G HA3 -0.164 3.797 3.960 0.001 0.000 0.217 398 G C 1.267 176.165 174.900 -0.003 0.000 1.150 398 G CA 0.716 45.802 45.100 -0.023 0.000 0.776 398 G HN 0.317 nan 8.290 nan 0.000 0.542 399 L N 0.184 121.411 121.223 0.007 0.000 2.700 399 L HA 0.086 4.426 4.340 0.001 0.000 0.240 399 L C 2.743 179.646 176.870 0.056 0.000 1.162 399 L CA 0.046 54.912 54.840 0.042 0.000 0.874 399 L CB -0.131 41.977 42.059 0.083 0.000 1.001 399 L HN 0.211 nan 8.230 nan 0.000 0.447 400 R N -0.135 120.392 120.500 0.045 0.000 2.161 400 R HA 0.062 4.402 4.340 0.001 0.000 0.213 400 R C 1.264 177.604 176.300 0.067 0.000 1.055 400 R CA 0.454 56.587 56.100 0.055 0.000 0.996 400 R CB -0.095 30.231 30.300 0.043 0.000 0.901 400 R HN 0.307 nan 8.270 nan 0.000 0.456 401 G N -0.515 108.319 108.800 0.057 0.000 2.503 401 G HA2 -0.058 3.903 3.960 0.001 0.000 0.257 401 G HA3 -0.058 3.903 3.960 0.001 0.000 0.257 401 G C 0.042 175.001 174.900 0.099 0.000 1.214 401 G CA -0.429 44.717 45.100 0.077 0.000 0.839 401 G HN 0.190 nan 8.290 nan 0.000 0.559 402 Y N 1.081 121.396 120.300 0.026 0.000 2.145 402 Y HA -0.082 4.468 4.550 0.001 0.000 0.286 402 Y C 2.368 178.284 175.900 0.026 0.000 1.145 402 Y CA 1.929 60.046 58.100 0.028 0.000 1.148 402 Y CB 0.188 38.662 38.460 0.022 0.000 0.981 402 Y HN 0.349 nan 8.280 nan 0.000 0.507 403 K N 0.550 120.753 120.400 -0.329 0.000 2.439 403 K HA 0.090 4.411 4.320 0.001 0.000 0.197 403 K C 1.963 178.430 176.600 -0.222 0.000 1.041 403 K CA 0.798 56.842 56.287 -0.406 0.000 0.970 403 K CB -0.362 32.042 32.500 -0.160 0.000 0.773 403 K HN 0.479 nan 8.250 nan 0.000 0.479 404 A N 0.847 123.591 122.820 -0.125 0.000 2.206 404 A HA -0.034 4.287 4.320 0.001 0.000 0.211 404 A C 1.432 178.980 177.584 -0.060 0.000 1.158 404 A CA 0.880 52.876 52.037 -0.068 0.000 0.761 404 A CB 0.075 19.060 19.000 -0.025 0.000 0.801 404 A HN 0.154 nan 8.150 nan 0.000 0.473 405 K N -0.482 119.857 120.400 -0.101 0.000 2.447 405 K HA 0.071 4.391 4.320 0.001 0.000 0.205 405 K C 1.317 177.857 176.600 -0.099 0.000 1.059 405 K CA 0.693 56.948 56.287 -0.053 0.000 1.065 405 K CB 0.589 33.098 32.500 0.016 0.000 0.885 405 K HN 0.483 nan 8.250 nan 0.000 0.545 406 S N -0.040 115.533 115.700 -0.212 0.000 2.503 406 S HA 0.077 4.547 4.470 0.001 0.000 0.217 406 S C 0.664 175.201 174.600 -0.105 0.000 0.999 406 S CA -0.103 57.970 58.200 -0.212 0.000 0.914 406 S CB 0.162 63.111 63.200 -0.418 0.000 0.782 406 S HN 0.130 nan 8.310 nan 0.000 0.520 407 Q N 1.959 121.707 119.800 -0.088 0.000 2.365 407 Q HA 0.514 4.854 4.340 0.001 0.000 0.269 407 Q C -2.859 173.119 176.000 -0.037 0.000 1.061 407 Q CA -2.629 53.143 55.803 -0.053 0.000 0.816 407 Q CB 2.052 30.759 28.738 -0.052 0.000 1.325 407 Q HN 0.239 nan 8.270 nan 0.000 0.446 408 P HA 0.095 nan 4.420 nan 0.000 0.272 408 P C -0.790 176.493 177.300 -0.029 0.000 1.223 408 P CA -0.044 63.037 63.100 -0.031 0.000 0.784 408 P CB 0.839 32.521 31.700 -0.030 0.000 0.923 409 L N 1.935 123.139 121.223 -0.032 0.000 2.399 409 L HA 0.294 4.635 4.340 0.001 0.000 0.266 409 L C 1.067 177.917 176.870 -0.032 0.000 1.114 409 L CA -0.706 54.120 54.840 -0.024 0.000 0.804 409 L CB 0.283 42.336 42.059 -0.009 0.000 1.146 409 L HN 0.378 nan 8.230 nan 0.000 0.451 410 N N 1.357 120.048 118.700 -0.016 0.000 2.442 410 N HA 0.377 5.118 4.740 0.001 0.000 0.265 410 N C -0.399 175.103 175.510 -0.013 0.000 1.138 410 N CA 0.083 53.125 53.050 -0.013 0.000 0.956 410 N CB 1.001 39.488 38.487 -0.001 0.000 1.067 410 N HN 0.667 nan 8.380 nan 0.000 0.474 411 A N 3.536 126.342 122.820 -0.024 0.000 2.992 411 A HA 0.193 4.514 4.320 0.001 0.000 0.263 411 A C 0.099 177.674 177.584 -0.016 0.000 0.928 411 A CA -0.424 51.603 52.037 -0.016 0.000 1.061 411 A CB 0.047 19.028 19.000 -0.033 0.000 1.173 411 A HN 0.797 nan 8.150 nan 0.000 0.482 412 Q N -0.258 119.531 119.800 -0.019 0.000 2.247 412 Q HA 0.287 4.627 4.340 0.001 0.000 0.204 412 Q C 0.383 176.366 176.000 -0.028 0.000 0.872 412 Q CA -0.086 55.705 55.803 -0.021 0.000 0.951 412 Q CB 0.454 29.181 28.738 -0.019 0.000 1.099 412 Q HN 0.773 nan 8.270 nan 0.000 0.501 413 M N 0.566 120.142 119.600 -0.040 0.000 2.217 413 M HA 0.181 4.661 4.480 0.001 0.000 0.352 413 M C 0.472 176.751 176.300 -0.034 0.000 1.376 413 M CA 0.948 56.209 55.300 -0.065 0.000 1.107 413 M CB 0.322 32.841 32.600 -0.136 0.000 1.723 413 M HN 0.447 nan 8.290 nan 0.000 0.461 414 G N 4.421 113.212 108.800 -0.016 0.000 2.221 414 G HA2 -0.254 3.706 3.960 0.001 0.000 0.265 414 G HA3 -0.254 3.706 3.960 0.001 0.000 0.265 414 G C -0.541 174.359 174.900 0.001 0.000 1.041 414 G CA -0.004 45.103 45.100 0.011 0.000 0.807 414 G HN 0.684 nan 8.290 nan 0.000 0.502 415 L N 0.368 121.586 121.223 -0.008 0.000 2.369 415 L HA 0.561 4.902 4.340 0.001 0.000 0.279 415 L C 1.487 178.352 176.870 -0.007 0.000 1.108 415 L CA 1.474 56.307 54.840 -0.012 0.000 0.852 415 L CB 0.561 42.611 42.059 -0.015 0.000 1.169 415 L HN 1.490 nan 8.230 nan 0.000 0.452 416 G N 4.019 112.814 108.800 -0.007 0.000 2.143 416 G HA2 -0.318 3.643 3.960 0.001 0.000 0.248 416 G HA3 -0.318 3.643 3.960 0.001 0.000 0.248 416 G C 1.131 176.036 174.900 0.009 0.000 0.991 416 G CA 0.706 45.805 45.100 -0.002 0.000 0.689 416 G HN 0.679 nan 8.290 nan 0.000 0.522 417 R N -0.280 120.229 120.500 0.014 0.000 2.254 417 R HA 0.260 4.600 4.340 0.001 0.000 0.193 417 R C 1.421 177.748 176.300 0.045 0.000 0.929 417 R CA 0.573 56.690 56.100 0.027 0.000 1.038 417 R CB 0.324 30.640 30.300 0.027 0.000 1.009 417 R HN 0.303 nan 8.270 nan 0.000 0.512 418 S N 1.799 117.522 115.700 0.038 0.000 2.505 418 S HA 0.062 4.533 4.470 0.001 0.000 0.276 418 S C -0.528 174.112 174.600 0.067 0.000 1.274 418 S CA -0.562 57.669 58.200 0.051 0.000 1.053 418 S CB 0.573 63.785 63.200 0.022 0.000 0.919 418 S HN 0.149 nan 8.310 nan 0.000 0.490 419 Q N 2.378 122.242 119.800 0.106 0.000 2.394 419 Q HA 0.533 4.874 4.340 0.001 0.000 0.273 419 Q C 0.705 176.797 176.000 0.154 0.000 1.089 419 Q CA -0.766 55.106 55.803 0.114 0.000 0.812 419 Q CB 0.751 29.554 28.738 0.110 0.000 1.353 419 Q HN 0.474 nan 8.270 nan 0.000 0.438 420 T N -1.972 112.662 114.554 0.134 0.000 2.857 420 T HA 0.076 4.426 4.350 0.001 0.000 0.266 420 T C 1.154 175.961 174.700 0.179 0.000 1.048 420 T CA 0.615 62.809 62.100 0.156 0.000 1.139 420 T CB -0.444 68.496 68.868 0.120 0.000 0.874 420 T HN 0.765 nan 8.240 nan 0.000 0.455 421 G N 1.334 110.222 108.800 0.147 0.000 3.343 421 G HA2 0.316 4.277 3.960 0.001 0.000 0.264 421 G HA3 0.316 4.277 3.960 0.001 0.000 0.264 421 G C -0.627 174.360 174.900 0.146 0.000 0.884 421 G CA -0.520 44.657 45.100 0.127 0.000 1.916 421 G HN 0.662 nan 8.290 nan 0.000 0.618 422 H N 2.027 121.172 119.070 0.126 0.000 2.580 422 H HA 0.304 4.860 4.556 0.001 0.000 0.322 422 H C -0.880 174.488 175.328 0.067 0.000 1.082 422 H CA -1.449 54.681 56.048 0.136 0.000 1.383 422 H CB 2.027 31.940 29.762 0.252 0.000 1.450 422 H HN 0.129 nan 8.280 nan 0.000 0.505 423 P HA -0.107 nan 4.420 nan 0.000 0.225 423 P C -0.073 177.158 177.300 -0.114 0.000 1.148 423 P CA 1.069 64.081 63.100 -0.146 0.000 0.779 423 P CB 0.685 32.262 31.700 -0.206 0.000 0.780 424 D N -1.275 119.096 120.400 -0.048 0.000 2.514 424 D HA 0.114 4.754 4.640 0.001 0.000 0.249 424 D C 0.324 176.285 176.300 -0.565 0.000 1.036 424 D CA 0.528 54.279 54.000 -0.415 0.000 0.911 424 D CB 0.034 40.358 40.800 -0.793 0.000 1.145 424 D HN 0.225 nan 8.370 nan 0.000 0.495 425 F N 2.088 122.232 119.950 0.323 0.000 2.518 425 F HA 0.386 4.914 4.527 0.001 0.000 0.323 425 F C -2.157 173.741 175.800 0.163 0.000 1.129 425 F CA -2.360 55.723 58.000 0.139 0.000 0.920 425 F CB 2.150 41.288 39.000 0.229 0.000 1.160 425 F HN -0.303 nan 8.300 nan 0.000 0.440 426 P HA 0.361 nan 4.420 nan 0.000 0.274 426 P C 0.307 177.791 177.300 0.307 0.000 1.256 426 P CA 0.191 63.398 63.100 0.179 0.000 0.795 426 P CB 0.907 32.630 31.700 0.038 0.000 1.038 427 G N 0.521 109.499 108.800 0.297 0.000 2.782 427 G HA2 -0.229 3.731 3.960 0.001 0.000 0.228 427 G HA3 -0.229 3.731 3.960 0.001 0.000 0.228 427 G C -0.327 174.804 174.900 0.385 0.000 1.372 427 G CA -0.488 44.857 45.100 0.409 0.000 0.862 427 G HN 0.769 nan 8.290 nan 0.000 0.547 428 N N -0.121 118.780 118.700 0.336 0.000 2.400 428 N HA 0.390 5.130 4.740 0.001 0.000 0.267 428 N C 0.009 175.651 175.510 0.221 0.000 1.208 428 N CA 0.181 53.350 53.050 0.199 0.000 0.951 428 N CB 0.484 39.011 38.487 0.066 0.000 1.227 428 N HN 0.686 nan 8.380 nan 0.000 0.488 429 V N 2.043 122.094 119.914 0.228 0.000 2.459 429 V HA 0.795 4.916 4.120 0.001 0.000 0.295 429 V C 0.994 177.145 176.094 0.095 0.000 1.029 429 V CA -0.558 61.854 62.300 0.186 0.000 0.874 429 V CB 1.368 33.318 31.823 0.212 0.000 0.985 429 V HN 0.684 nan 8.190 nan 0.000 0.438 430 G N 2.095 110.895 108.800 0.000 0.000 3.257 430 G HA2 0.480 4.440 3.960 0.001 0.000 0.205 430 G HA3 0.480 4.440 3.960 0.001 0.000 0.205 430 G C -1.713 173.170 174.900 -0.028 0.000 1.234 430 G CA -0.519 44.589 45.100 0.014 0.000 0.918 430 G HN 0.454 nan 8.290 nan 0.000 0.602 431 Y N -0.193 120.028 120.300 -0.133 0.000 2.320 431 Y HA 0.423 4.973 4.550 0.001 0.000 0.324 431 Y C 1.512 177.244 175.900 -0.280 0.000 1.190 431 Y CA -0.173 57.823 58.100 -0.173 0.000 1.215 431 Y CB 1.857 40.275 38.460 -0.071 0.000 1.221 431 Y HN 0.340 nan 8.280 nan 0.000 0.486 432 V N 5.802 125.033 119.914 -1.139 0.000 2.313 432 V HA -0.299 3.821 4.120 0.001 0.000 0.253 432 V C -0.149 175.450 176.094 -0.826 0.000 1.070 432 V CA 1.977 63.599 62.300 -1.129 0.000 1.057 432 V CB -0.709 30.325 31.823 -1.316 0.000 0.653 432 V HN 0.692 nan 8.190 nan 0.000 0.450 433 Y N 0.947 120.905 120.300 -0.571 0.000 2.676 433 Y HA 0.741 5.291 4.550 0.001 0.000 0.338 433 Y C 0.273 176.122 175.900 -0.085 0.000 1.057 433 Y CA -0.179 57.819 58.100 -0.170 0.000 1.314 433 Y CB 0.057 38.522 38.460 0.008 0.000 1.164 433 Y HN 0.337 nan 8.280 nan 0.000 0.509 434 A N 1.453 124.283 122.820 0.017 0.000 2.568 434 A HA 0.799 5.120 4.320 0.001 0.000 0.291 434 A C -0.352 177.227 177.584 -0.007 0.000 1.159 434 A CA -0.921 51.115 52.037 -0.001 0.000 0.679 434 A CB 1.374 20.376 19.000 0.003 0.000 1.285 434 A HN 0.541 nan 8.150 nan 0.000 0.428 435 E N -0.634 119.560 120.200 -0.010 0.000 3.105 435 E HA 0.117 4.467 4.350 0.001 0.000 0.198 435 E C 0.228 176.824 176.600 -0.005 0.000 0.976 435 E CA -0.036 56.369 56.400 0.009 0.000 1.219 435 E CB 0.979 30.691 29.700 0.020 0.000 1.081 435 E HN 0.660 nan 8.360 nan 0.000 0.464 436 E N 1.141 121.322 120.200 -0.031 0.000 2.072 436 E HA -0.080 4.270 4.350 0.001 0.000 0.190 436 E C 1.876 178.422 176.600 -0.089 0.000 0.982 436 E CA 1.495 57.861 56.400 -0.057 0.000 0.803 436 E CB 0.064 29.726 29.700 -0.063 0.000 0.755 436 E HN 0.285 nan 8.360 nan 0.000 0.453 437 A N 0.590 123.351 122.820 -0.099 0.000 1.969 437 A HA 0.044 4.365 4.320 0.001 0.000 0.218 437 A C 2.359 179.895 177.584 -0.080 0.000 1.169 437 A CA 1.682 53.640 52.037 -0.132 0.000 0.635 437 A CB -0.774 18.156 19.000 -0.116 0.000 0.810 437 A HN 0.372 nan 8.150 nan 0.000 0.445 438 A N -0.094 122.719 122.820 -0.011 0.000 1.872 438 A HA -0.101 4.220 4.320 0.001 0.000 0.214 438 A C 2.234 179.883 177.584 0.109 0.000 1.187 438 A CA 1.347 53.414 52.037 0.050 0.000 0.614 438 A CB -0.429 18.649 19.000 0.131 0.000 0.826 438 A HN 0.504 nan 8.150 nan 0.000 0.442 439 R N -0.789 119.757 120.500 0.078 0.000 2.115 439 R HA -0.087 4.254 4.340 0.001 0.000 0.230 439 R C 2.306 178.626 176.300 0.033 0.000 1.111 439 R CA 0.978 57.127 56.100 0.081 0.000 0.976 439 R CB -0.522 29.787 30.300 0.016 0.000 0.870 439 R HN 0.542 nan 8.270 nan 0.000 0.445 440 G N 0.768 109.535 108.800 -0.055 0.000 2.422 440 G HA2 -0.278 3.682 3.960 0.001 0.000 0.218 440 G HA3 -0.278 3.682 3.960 0.001 0.000 0.218 440 G C 1.381 176.173 174.900 -0.180 0.000 1.146 440 G CA 0.384 45.411 45.100 -0.122 0.000 0.769 440 G HN 0.175 nan 8.290 nan 0.000 0.547 441 M N -0.828 118.649 119.600 -0.205 0.000 2.077 441 M HA 0.006 4.487 4.480 0.001 0.000 0.261 441 M C 2.372 178.487 176.300 -0.308 0.000 1.070 441 M CA 1.359 56.466 55.300 -0.322 0.000 1.125 441 M CB -0.078 32.332 32.600 -0.317 0.000 1.339 441 M HN 0.370 nan 8.290 nan 0.000 0.409 442 Y N -1.629 118.628 120.300 -0.072 0.000 2.373 442 Y HA -0.236 4.315 4.550 0.001 0.000 0.293 442 Y C 2.387 178.309 175.900 0.036 0.000 1.129 442 Y CA 1.534 59.600 58.100 -0.056 0.000 1.226 442 Y CB -0.539 37.829 38.460 -0.155 0.000 1.000 442 Y HN 0.454 nan 8.280 nan 0.000 0.549 443 H N -1.157 117.937 119.070 0.041 0.000 2.357 443 H HA -0.178 4.378 4.556 0.001 0.000 0.301 443 H C 2.169 177.433 175.328 -0.106 0.000 1.082 443 H CA 2.213 58.250 56.048 -0.018 0.000 1.342 443 H CB -0.204 29.527 29.762 -0.052 0.000 1.389 443 H HN 0.340 nan 8.280 nan 0.000 0.511 444 H N -1.241 117.613 119.070 -0.361 0.000 2.389 444 H HA -0.112 4.445 4.556 0.001 0.000 0.299 444 H C 2.018 177.014 175.328 -0.554 0.000 1.081 444 H CA 1.719 57.394 56.048 -0.621 0.000 1.345 444 H CB -0.528 28.676 29.762 -0.930 0.000 1.393 444 H HN 0.554 nan 8.280 nan 0.000 0.520 445 W N 0.592 121.549 121.300 -0.572 0.000 2.317 445 W HA -0.306 4.354 4.660 0.001 0.000 0.318 445 W C 2.402 178.762 176.519 -0.264 0.000 1.227 445 W CA 2.203 59.413 57.345 -0.224 0.000 1.269 445 W CB -0.357 29.103 29.460 0.001 0.000 1.155 445 W HN 0.234 nan 8.180 nan 0.000 0.484 446 M N 1.004 120.591 119.600 -0.023 0.000 2.159 446 M HA -0.199 4.282 4.480 0.001 0.000 0.263 446 M C 1.940 177.975 176.300 -0.442 0.000 1.063 446 M CA 1.890 57.058 55.300 -0.220 0.000 1.110 446 M CB -0.800 31.785 32.600 -0.026 0.000 1.374 446 M HN 0.139 nan 8.290 nan 0.000 0.411 447 R N -0.435 119.739 120.500 -0.544 0.000 2.073 447 R HA -0.108 4.233 4.340 0.001 0.000 0.234 447 R C 2.255 178.226 176.300 -0.548 0.000 1.134 447 R CA 1.796 57.568 56.100 -0.547 0.000 0.952 447 R CB -0.366 29.569 30.300 -0.608 0.000 0.850 447 R HN 0.452 nan 8.270 nan 0.000 0.433 448 M N -0.264 118.929 119.600 -0.678 0.000 2.229 448 M HA -0.122 4.358 4.480 0.001 0.000 0.264 448 M C 2.118 178.102 176.300 -0.528 0.000 1.063 448 M CA 1.306 56.250 55.300 -0.593 0.000 1.114 448 M CB -0.002 32.282 32.600 -0.526 0.000 1.387 448 M HN 0.109 nan 8.290 nan 0.000 0.420 449 M N -0.615 118.601 119.600 -0.640 0.000 2.319 449 M HA -0.059 4.421 4.480 0.001 0.000 0.265 449 M C 2.233 178.287 176.300 -0.410 0.000 1.068 449 M CA 1.483 56.408 55.300 -0.625 0.000 1.118 449 M CB -0.891 31.111 32.600 -0.997 0.000 1.395 449 M HN 0.320 nan 8.290 nan 0.000 0.435 450 S N -1.440 114.045 115.700 -0.357 0.000 2.497 450 S HA 0.147 4.618 4.470 0.001 0.000 0.218 450 S C 0.505 174.987 174.600 -0.197 0.000 1.023 450 S CA -0.333 57.729 58.200 -0.230 0.000 0.913 450 S CB 0.133 63.221 63.200 -0.186 0.000 0.800 450 S HN 0.407 nan 8.310 nan 0.000 0.505 451 E N 2.911 122.963 120.200 -0.246 0.000 2.109 451 E HA 0.288 4.638 4.350 0.001 0.000 0.278 451 E C -1.895 174.562 176.600 -0.237 0.000 0.954 451 E CA -2.395 53.878 56.400 -0.212 0.000 0.779 451 E CB 1.696 31.268 29.700 -0.213 0.000 1.093 451 E HN 0.224 nan 8.360 nan 0.000 0.401 452 P HA -0.098 nan 4.420 nan 0.000 0.215 452 P C 0.610 177.811 177.300 -0.164 0.000 1.157 452 P CA 0.574 63.581 63.100 -0.155 0.000 0.856 452 P CB 0.349 31.994 31.700 -0.092 0.000 0.786 453 S N -1.509 114.125 115.700 -0.110 0.000 2.586 453 S HA 0.171 4.642 4.470 0.001 0.000 0.274 453 S C 0.449 175.016 174.600 -0.055 0.000 1.281 453 S CA -0.691 57.484 58.200 -0.041 0.000 1.035 453 S CB 0.077 63.287 63.200 0.017 0.000 0.962 453 S HN 0.063 nan 8.310 nan 0.000 0.512 454 W N 2.984 124.306 121.300 0.037 0.000 2.699 454 W HA 0.093 4.753 4.660 0.001 0.000 0.249 454 W C 2.306 178.854 176.519 0.047 0.000 1.280 454 W CA 0.437 57.819 57.345 0.062 0.000 1.345 454 W CB -0.200 29.301 29.460 0.067 0.000 1.128 454 W HN 0.929 nan 8.180 nan 0.000 0.642 455 A N 0.072 123.031 122.820 0.231 0.000 1.908 455 A HA -0.273 4.047 4.320 0.001 0.000 0.218 455 A C 2.004 179.660 177.584 0.119 0.000 1.181 455 A CA 2.652 54.777 52.037 0.145 0.000 0.627 455 A CB -1.305 17.749 19.000 0.091 0.000 0.818 455 A HN 0.311 nan 8.150 nan 0.000 0.445 456 T N -2.896 111.711 114.554 0.088 0.000 3.009 456 T HA 0.163 4.513 4.350 0.001 0.000 0.258 456 T C 1.818 176.580 174.700 0.103 0.000 1.063 456 T CA 1.000 63.139 62.100 0.065 0.000 1.139 456 T CB -0.292 68.585 68.868 0.014 0.000 0.890 456 T HN 0.227 nan 8.240 nan 0.000 0.471 457 L N 1.111 122.401 121.223 0.111 0.000 2.131 457 L HA 0.171 4.511 4.340 0.001 0.000 0.206 457 L C 1.501 178.687 176.870 0.525 0.000 1.087 457 L CA 0.379 55.336 54.840 0.195 0.000 0.767 457 L CB -0.341 41.593 42.059 -0.209 0.000 0.917 457 L HN 0.401 nan 8.230 nan 0.000 0.441 458 K N 1.788 122.474 120.400 0.477 0.000 2.518 458 K HA 0.056 4.376 4.320 0.001 0.000 0.276 458 K C -2.297 174.173 176.600 -0.218 0.000 0.974 458 K CA -1.110 55.289 56.287 0.188 0.000 0.986 458 K CB -0.347 32.232 32.500 0.132 0.000 0.901 458 K HN -0.072 nan 8.250 nan 0.000 0.497 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.633 63.100 -0.778 0.000 0.800 459 P CB 0.000 31.078 31.700 -1.036 0.000 0.726