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 2qvp_1_B DATA FIRST_RESID 6 DATA SEQUENCE FQTFVWRSEI FECQSTDIQR FYSLLAIETE RLGLGSKILG QAGHHPLYLL DATA SEQUENCE QSPGQKAGLP NLLISAGFHG EESAGPWGLL HFLSQLDGEL FKRVNLSVLP DATA SEQUENCE LVNPTGFAKG HRFNELGENP NRGFFIENGK AKPGADTSAE GRILLEHAHL DATA SEQUENCE LQVASRDGIL TCHEDVLXTD TYVYTFEPSQ APGRFSHSLR DALGQYFPIA DATA SEQUENCE ADGDVDNCPV RSGVIFNHFD TSFESFLVRS GARVGCCSET PGQQPLDQRI DATA SEQUENCE LANAAAXNTF VNXLAPE 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.709 175.800 -0.151 0.000 0.967 6 F CA 0.000 57.878 58.000 -0.203 0.000 1.383 6 F CB 0.000 38.890 39.000 -0.183 0.000 1.145 7 Q N 0.284 119.932 119.800 -0.255 0.000 2.506 7 Q HA 0.363 4.704 4.340 0.001 0.000 0.239 7 Q C -0.019 175.934 176.000 -0.078 0.000 0.782 7 Q CA 1.172 56.930 55.803 -0.075 0.000 0.972 7 Q CB 0.619 29.325 28.738 -0.054 0.000 1.304 7 Q HN 0.441 nan 8.270 nan 0.000 0.534 8 T N 1.728 116.135 114.554 -0.244 0.000 2.780 8 T HA 0.535 4.885 4.350 0.001 0.000 0.294 8 T C -1.283 173.088 174.700 -0.550 0.000 0.949 8 T CA -0.121 61.857 62.100 -0.202 0.000 1.074 8 T CB 0.241 69.023 68.868 -0.143 0.000 0.910 8 T HN 0.152 nan 8.240 nan 0.000 0.501 9 F N 2.261 122.049 119.950 -0.270 0.000 2.507 9 F HA 0.574 5.102 4.527 0.001 0.000 0.328 9 F C -0.337 175.051 175.800 -0.687 0.000 1.136 9 F CA -0.997 56.648 58.000 -0.592 0.000 0.930 9 F CB 1.684 40.302 39.000 -0.637 0.000 1.166 9 F HN 0.184 nan 8.300 nan 0.000 0.436 10 V N 2.910 122.431 119.914 -0.654 0.000 2.577 10 V HA 0.423 4.544 4.120 0.001 0.000 0.303 10 V C -0.917 174.876 176.094 -0.502 0.000 1.042 10 V CA -1.059 61.000 62.300 -0.401 0.000 0.872 10 V CB 1.840 33.527 31.823 -0.227 0.000 0.998 10 V HN 0.704 nan 8.190 nan 0.000 0.423 11 W N 2.332 123.620 121.300 -0.020 0.000 2.736 11 W HA 0.699 5.360 4.660 0.001 0.000 0.355 11 W C -0.146 176.329 176.519 -0.073 0.000 1.102 11 W CA -0.963 56.363 57.345 -0.030 0.000 1.164 11 W CB 2.306 31.753 29.460 -0.021 0.000 1.422 11 W HN 0.459 nan 8.180 nan 0.000 0.572 12 R N 1.107 121.719 120.500 0.187 0.000 2.346 12 R HA 0.370 4.711 4.340 0.001 0.000 0.311 12 R C -0.636 175.673 176.300 0.014 0.000 0.983 12 R CA -0.074 56.058 56.100 0.053 0.000 0.880 12 R CB 1.441 31.763 30.300 0.036 0.000 1.100 12 R HN 0.285 nan 8.270 nan 0.000 0.453 13 S N 2.523 118.178 115.700 -0.074 0.000 2.437 13 S HA 0.263 4.734 4.470 0.001 0.000 0.305 13 S C 0.128 174.683 174.600 -0.074 0.000 1.109 13 S CA -0.629 57.511 58.200 -0.100 0.000 1.099 13 S CB 0.977 64.064 63.200 -0.188 0.000 1.004 13 S HN 0.703 nan 8.310 nan 0.000 0.475 14 E N 4.015 124.173 120.200 -0.071 0.000 2.276 14 E HA 0.080 4.431 4.350 0.001 0.000 0.193 14 E C 1.638 178.167 176.600 -0.118 0.000 0.983 14 E CA 0.489 56.847 56.400 -0.070 0.000 0.861 14 E CB -0.040 29.630 29.700 -0.050 0.000 0.817 14 E HN 0.756 nan 8.360 nan 0.000 0.485 15 I N 0.149 120.602 120.570 -0.195 0.000 2.163 15 I HA -0.257 3.913 4.170 0.001 0.000 0.243 15 I C 1.527 177.352 176.117 -0.487 0.000 1.085 15 I CA 1.362 62.434 61.300 -0.380 0.000 1.347 15 I CB -0.139 37.527 38.000 -0.558 0.000 1.044 15 I HN -0.015 nan 8.210 nan 0.000 0.408 16 F N 0.308 120.195 119.950 -0.106 0.000 2.727 16 F HA 0.153 4.681 4.527 0.001 0.000 0.302 16 F C 0.680 176.419 175.800 -0.100 0.000 1.097 16 F CA -0.265 57.676 58.000 -0.098 0.000 1.330 16 F CB -0.390 38.462 39.000 -0.247 0.000 1.084 16 F HN -0.010 nan 8.300 nan 0.000 0.578 17 E N 0.549 120.756 120.200 0.012 0.000 2.228 17 E HA -0.250 4.101 4.350 0.001 0.000 0.213 17 E C -0.335 176.270 176.600 0.009 0.000 1.282 17 E CA 0.489 56.892 56.400 0.004 0.000 0.707 17 E CB -1.831 27.879 29.700 0.017 0.000 1.150 17 E HN 0.524 nan 8.360 nan 0.000 0.362 18 C N -2.542 116.734 119.300 -0.040 0.000 3.259 18 C HA 0.530 4.991 4.460 0.001 0.000 0.344 18 C C -0.765 174.161 174.990 -0.108 0.000 1.401 18 C CA -1.299 57.688 59.018 -0.050 0.000 1.219 18 C CB 1.434 29.160 27.740 -0.024 0.000 1.521 18 C HN 0.207 nan 8.230 nan 0.000 0.455 19 Q N 1.181 120.940 119.800 -0.069 0.000 2.306 19 Q HA 0.439 4.780 4.340 0.001 0.000 0.241 19 Q C 1.417 177.351 176.000 -0.111 0.000 0.948 19 Q CA 0.735 56.496 55.803 -0.070 0.000 0.886 19 Q CB 1.455 30.170 28.738 -0.038 0.000 1.227 19 Q HN 0.982 nan 8.270 nan 0.000 0.457 20 S N -0.593 115.060 115.700 -0.077 0.000 2.442 20 S HA -0.163 4.308 4.470 0.001 0.000 0.236 20 S C 1.331 175.914 174.600 -0.029 0.000 1.007 20 S CA 1.408 59.607 58.200 -0.001 0.000 0.965 20 S CB -0.473 62.848 63.200 0.201 0.000 0.773 20 S HN 0.758 nan 8.310 nan 0.000 0.504 21 T N -1.929 112.541 114.554 -0.139 0.000 3.107 21 T HA 0.148 4.499 4.350 0.001 0.000 0.249 21 T C 0.363 174.977 174.700 -0.144 0.000 1.096 21 T CA 0.032 61.956 62.100 -0.294 0.000 1.012 21 T CB -0.318 68.437 68.868 -0.190 0.000 0.977 21 T HN 0.192 nan 8.240 nan 0.000 0.527 22 D N 1.489 121.935 120.400 0.076 0.000 2.545 22 D HA 0.162 4.803 4.640 0.001 0.000 0.227 22 D C 0.958 177.439 176.300 0.303 0.000 1.150 22 D CA -0.460 53.654 54.000 0.191 0.000 1.046 22 D CB -0.355 40.580 40.800 0.226 0.000 1.098 22 D HN 0.375 nan 8.370 nan 0.000 0.502 23 I N 2.179 122.848 120.570 0.165 0.000 2.394 23 I HA -0.275 3.895 4.170 0.001 0.000 0.251 23 I C 1.937 178.199 176.117 0.242 0.000 1.136 23 I CA 0.964 62.368 61.300 0.172 0.000 1.425 23 I CB 0.314 38.334 38.000 0.033 0.000 1.079 23 I HN 0.328 nan 8.210 nan 0.000 0.425 24 Q N 0.120 120.076 119.800 0.260 0.000 2.050 24 Q HA -0.286 4.055 4.340 0.001 0.000 0.202 24 Q C 2.319 178.473 176.000 0.258 0.000 0.980 24 Q CA 1.917 57.886 55.803 0.277 0.000 0.840 24 Q CB -0.273 28.590 28.738 0.208 0.000 0.898 24 Q HN 0.466 nan 8.270 nan 0.000 0.424 25 R N 0.086 120.746 120.500 0.266 0.000 2.075 25 R HA -0.166 4.174 4.340 0.001 0.000 0.232 25 R C 2.096 178.552 176.300 0.261 0.000 1.126 25 R CA 1.174 57.444 56.100 0.283 0.000 0.963 25 R CB -0.332 30.172 30.300 0.341 0.000 0.858 25 R HN 0.213 nan 8.270 nan 0.000 0.435 26 F N 0.396 120.386 119.950 0.066 0.000 2.065 26 F HA -0.273 4.255 4.527 0.001 0.000 0.298 26 F C 1.503 177.169 175.800 -0.224 0.000 1.112 26 F CA 1.691 59.450 58.000 -0.402 0.000 1.212 26 F CB -0.575 37.934 39.000 -0.820 0.000 0.975 26 F HN 0.022 nan 8.300 nan 0.000 0.476 27 Y N 0.469 120.699 120.300 -0.117 0.000 2.181 27 Y HA -0.190 4.360 4.550 0.001 0.000 0.288 27 Y C 2.888 178.704 175.900 -0.140 0.000 1.146 27 Y CA 1.475 59.489 58.100 -0.144 0.000 1.164 27 Y CB -1.348 37.166 38.460 0.091 0.000 0.982 27 Y HN 0.060 nan 8.280 nan 0.000 0.515 28 S N 0.073 115.837 115.700 0.107 0.000 2.359 28 S HA -0.183 4.287 4.470 0.001 0.000 0.224 28 S C 2.120 176.723 174.600 0.005 0.000 1.035 28 S CA 1.475 59.713 58.200 0.065 0.000 1.018 28 S CB -0.630 62.630 63.200 0.100 0.000 0.876 28 S HN 0.358 nan 8.310 nan 0.000 0.448 29 L N 0.452 121.661 121.223 -0.023 0.000 2.109 29 L HA -0.020 4.320 4.340 0.001 0.000 0.207 29 L C 2.340 179.132 176.870 -0.128 0.000 1.086 29 L CA 0.513 55.342 54.840 -0.020 0.000 0.760 29 L CB -0.436 41.669 42.059 0.077 0.000 0.910 29 L HN 0.261 nan 8.230 nan 0.000 0.437 30 L N 0.408 121.439 121.223 -0.320 0.000 2.046 30 L HA -0.138 4.203 4.340 0.001 0.000 0.208 30 L C 2.659 179.401 176.870 -0.213 0.000 1.077 30 L CA 1.935 56.558 54.840 -0.362 0.000 0.747 30 L CB -0.630 41.060 42.059 -0.615 0.000 0.896 30 L HN 0.148 nan 8.230 nan 0.000 0.432 31 A N -0.446 122.279 122.820 -0.158 0.000 1.933 31 A HA -0.189 4.132 4.320 0.001 0.000 0.218 31 A C 2.266 179.802 177.584 -0.080 0.000 1.175 31 A CA 2.055 54.018 52.037 -0.123 0.000 0.628 31 A CB -0.848 18.110 19.000 -0.070 0.000 0.814 31 A HN 0.512 nan 8.150 nan 0.000 0.444 32 I N -0.424 120.116 120.570 -0.051 0.000 2.252 32 I HA -0.192 3.979 4.170 0.001 0.000 0.245 32 I C 2.355 178.458 176.117 -0.024 0.000 1.102 32 I CA 1.149 62.436 61.300 -0.022 0.000 1.385 32 I CB -0.287 37.718 38.000 0.008 0.000 1.064 32 I HN 0.278 nan 8.210 nan 0.000 0.414 33 E N 0.385 120.563 120.200 -0.036 0.000 2.106 33 E HA -0.135 4.215 4.350 0.001 0.000 0.192 33 E C 2.228 178.807 176.600 -0.034 0.000 0.984 33 E CA 1.401 57.787 56.400 -0.024 0.000 0.806 33 E CB -0.552 29.136 29.700 -0.020 0.000 0.750 33 E HN 0.432 nan 8.360 nan 0.000 0.458 34 T N 1.494 116.003 114.554 -0.075 0.000 2.684 34 T HA -0.198 4.152 4.350 0.001 0.000 0.267 34 T C 1.848 176.512 174.700 -0.060 0.000 1.036 34 T CA 1.694 63.740 62.100 -0.090 0.000 1.148 34 T CB -0.154 68.622 68.868 -0.154 0.000 0.863 34 T HN 0.306 nan 8.240 nan 0.000 0.436 35 E N 0.781 120.951 120.200 -0.051 0.000 2.077 35 E HA -0.174 4.177 4.350 0.001 0.000 0.193 35 E C 2.448 179.041 176.600 -0.012 0.000 0.989 35 E CA 0.872 57.253 56.400 -0.031 0.000 0.800 35 E CB -0.041 29.644 29.700 -0.026 0.000 0.746 35 E HN 0.344 nan 8.360 nan 0.000 0.452 36 R N 0.182 120.680 120.500 -0.005 0.000 2.066 36 R HA -0.075 4.266 4.340 0.001 0.000 0.232 36 R C 2.337 178.654 176.300 0.028 0.000 1.131 36 R CA 1.208 57.313 56.100 0.008 0.000 0.955 36 R CB -0.121 30.184 30.300 0.008 0.000 0.851 36 R HN 0.234 nan 8.270 nan 0.000 0.432 37 L N -0.175 121.076 121.223 0.047 0.000 2.554 37 L HA 0.188 4.529 4.340 0.001 0.000 0.226 37 L C 0.963 177.877 176.870 0.074 0.000 1.137 37 L CA 0.471 55.383 54.840 0.119 0.000 0.863 37 L CB 0.180 42.355 42.059 0.194 0.000 0.985 37 L HN 0.584 nan 8.230 nan 0.000 0.451 38 G N 1.225 110.032 108.800 0.011 0.000 2.273 38 G HA2 -0.280 3.680 3.960 0.001 0.000 0.280 38 G HA3 -0.280 3.680 3.960 0.001 0.000 0.280 38 G C 0.133 174.990 174.900 -0.072 0.000 1.047 38 G CA -0.152 44.935 45.100 -0.021 0.000 0.869 38 G HN 0.241 nan 8.290 nan 0.000 0.502 39 L N 0.337 121.504 121.223 -0.093 0.000 2.416 39 L HA 0.488 4.828 4.340 0.001 0.000 0.272 39 L C 1.554 178.354 176.870 -0.116 0.000 1.161 39 L CA -0.020 54.732 54.840 -0.146 0.000 0.845 39 L CB 0.549 42.526 42.059 -0.138 0.000 1.119 39 L HN 0.280 nan 8.230 nan 0.000 0.464 40 G N 1.365 110.096 108.800 -0.115 0.000 2.491 40 G HA2 0.282 4.242 3.960 0.001 0.000 0.242 40 G HA3 0.282 4.242 3.960 0.001 0.000 0.242 40 G C -0.413 174.441 174.900 -0.077 0.000 1.266 40 G CA -0.160 44.892 45.100 -0.079 0.000 0.844 40 G HN 0.502 nan 8.290 nan 0.000 0.571 41 S N 0.021 115.688 115.700 -0.055 0.000 2.594 41 S HA 0.587 5.058 4.470 0.001 0.000 0.296 41 S C -0.600 174.018 174.600 0.029 0.000 1.124 41 S CA -0.881 57.293 58.200 -0.044 0.000 1.011 41 S CB 1.265 64.401 63.200 -0.106 0.000 1.016 41 S HN 0.744 nan 8.310 nan 0.000 0.485 42 K N 5.038 125.484 120.400 0.076 0.000 2.443 42 K HA 0.540 4.860 4.320 0.001 0.000 0.252 42 K C -1.351 175.309 176.600 0.099 0.000 0.933 42 K CA -0.693 55.631 56.287 0.062 0.000 0.792 42 K CB 1.068 33.570 32.500 0.003 0.000 1.185 42 K HN 0.654 nan 8.250 nan 0.000 0.425 43 I N 6.680 127.277 120.570 0.044 0.000 2.301 43 I HA 0.058 4.229 4.170 0.001 0.000 0.292 43 I C 1.132 177.182 176.117 -0.112 0.000 1.046 43 I CA -0.362 60.895 61.300 -0.072 0.000 1.282 43 I CB 0.929 38.860 38.000 -0.114 0.000 1.409 43 I HN 0.670 nan 8.210 nan 0.000 0.484 44 L N 5.942 127.063 121.223 -0.170 0.000 2.179 44 L HA 0.192 4.533 4.340 0.001 0.000 0.208 44 L C 1.163 178.004 176.870 -0.048 0.000 1.096 44 L CA 0.442 55.135 54.840 -0.245 0.000 0.779 44 L CB -0.455 41.409 42.059 -0.324 0.000 0.922 44 L HN 0.835 nan 8.230 nan 0.000 0.443 45 G N -1.528 107.225 108.800 -0.078 0.000 2.325 45 G HA2 0.282 4.243 3.960 0.001 0.000 0.295 45 G HA3 0.282 4.243 3.960 0.001 0.000 0.295 45 G C -1.916 172.921 174.900 -0.106 0.000 1.274 45 G CA -0.627 44.443 45.100 -0.051 0.000 0.857 45 G HN -0.154 nan 8.290 nan 0.000 0.499 46 Q N -0.683 119.063 119.800 -0.091 0.000 2.375 46 Q HA 0.711 5.052 4.340 0.001 0.000 0.271 46 Q C -0.809 175.132 176.000 -0.099 0.000 1.074 46 Q CA -0.808 54.929 55.803 -0.109 0.000 0.808 46 Q CB 2.497 31.165 28.738 -0.117 0.000 1.327 46 Q HN 1.240 nan 8.270 nan 0.000 0.441 47 A N 0.187 122.966 122.820 -0.067 0.000 2.332 47 A HA 0.643 4.964 4.320 0.001 0.000 0.300 47 A C 0.610 178.178 177.584 -0.026 0.000 1.153 47 A CA -0.033 51.980 52.037 -0.041 0.000 0.764 47 A CB 0.611 19.613 19.000 0.005 0.000 1.174 47 A HN 0.891 nan 8.150 nan 0.000 0.467 48 G N 2.889 111.606 108.800 -0.138 0.000 2.341 48 G HA2 -0.214 3.746 3.960 0.001 0.000 0.292 48 G HA3 -0.214 3.746 3.960 0.001 0.000 0.292 48 G C 0.521 175.253 174.900 -0.280 0.000 1.021 48 G CA 0.838 45.837 45.100 -0.169 0.000 0.905 48 G HN 1.923 nan 8.290 nan 0.000 0.508 49 H N -2.034 116.929 119.070 -0.178 0.000 2.992 49 H HA -0.150 4.406 4.556 0.001 0.000 0.266 49 H C 0.435 175.565 175.328 -0.330 0.000 1.200 49 H CA 1.659 57.566 56.048 -0.234 0.000 1.135 49 H CB -1.933 27.699 29.762 -0.217 0.000 1.282 49 H HN 0.852 nan 8.280 nan 0.000 0.351 50 H N 0.503 119.579 119.070 0.010 0.000 2.469 50 H HA 0.267 4.823 4.556 0.001 0.000 0.342 50 H C -2.173 173.071 175.328 -0.140 0.000 1.115 50 H CA -1.868 54.169 56.048 -0.017 0.000 1.204 50 H CB 2.128 31.984 29.762 0.156 0.000 1.492 50 H HN 0.078 nan 8.280 nan 0.000 0.499 51 P HA 0.077 nan 4.420 nan 0.000 0.280 51 P C -0.341 176.723 177.300 -0.394 0.000 1.244 51 P CA -0.624 62.201 63.100 -0.459 0.000 0.784 51 P CB 1.176 32.309 31.700 -0.946 0.000 0.913 52 L N 4.888 125.924 121.223 -0.312 0.000 2.302 52 L HA 0.263 4.604 4.340 0.001 0.000 0.285 52 L C 0.047 176.783 176.870 -0.224 0.000 1.090 52 L CA -0.246 54.468 54.840 -0.209 0.000 0.866 52 L CB -0.860 41.106 42.059 -0.155 0.000 1.244 52 L HN 0.276 nan 8.230 nan 0.000 0.435 53 Y N 3.310 123.589 120.300 -0.035 0.000 2.310 53 Y HA 0.464 5.014 4.550 0.001 0.000 0.326 53 Y C 0.027 175.887 175.900 -0.066 0.000 1.151 53 Y CA -0.693 57.380 58.100 -0.045 0.000 1.195 53 Y CB 1.376 39.832 38.460 -0.007 0.000 1.210 53 Y HN 0.311 nan 8.280 nan 0.000 0.483 54 L N 4.935 126.232 121.223 0.123 0.000 2.294 54 L HA 0.523 4.863 4.340 0.001 0.000 0.283 54 L C -1.424 175.470 176.870 0.041 0.000 1.015 54 L CA -0.337 54.532 54.840 0.049 0.000 0.831 54 L CB 0.286 42.344 42.059 -0.001 0.000 1.217 54 L HN 0.509 nan 8.230 nan 0.000 0.420 55 L N 5.048 126.281 121.223 0.017 0.000 2.322 55 L HA 0.592 4.932 4.340 0.001 0.000 0.279 55 L C -0.301 176.549 176.870 -0.034 0.000 1.036 55 L CA -0.570 54.251 54.840 -0.032 0.000 0.807 55 L CB 1.568 43.594 42.059 -0.055 0.000 1.226 55 L HN 0.601 nan 8.230 nan 0.000 0.433 56 Q N 1.120 120.874 119.800 -0.076 0.000 2.331 56 Q HA 0.338 4.678 4.340 0.001 0.000 0.272 56 Q C -0.754 175.112 176.000 -0.222 0.000 1.062 56 Q CA -0.729 55.013 55.803 -0.102 0.000 0.806 56 Q CB 2.799 31.497 28.738 -0.065 0.000 1.312 56 Q HN 0.778 nan 8.270 nan 0.000 0.431 57 S N 1.834 117.326 115.700 -0.347 0.000 2.568 57 S HA 0.296 4.766 4.470 0.001 0.000 0.282 57 S C -2.105 172.238 174.600 -0.428 0.000 1.338 57 S CA -0.905 56.854 58.200 -0.736 0.000 1.045 57 S CB 0.017 62.614 63.200 -1.006 0.000 0.873 57 S HN 0.349 nan 8.310 nan 0.000 0.516 58 P HA 0.310 nan 4.420 nan 0.000 0.274 58 P C 0.755 178.003 177.300 -0.087 0.000 1.237 58 P CA 0.439 63.437 63.100 -0.169 0.000 0.793 58 P CB 0.136 31.774 31.700 -0.102 0.000 0.977 59 G N 0.797 109.572 108.800 -0.042 0.000 2.323 59 G HA2 -0.262 3.699 3.960 0.001 0.000 0.292 59 G HA3 -0.262 3.699 3.960 0.001 0.000 0.292 59 G C 0.076 174.975 174.900 -0.001 0.000 1.040 59 G CA -0.099 44.996 45.100 -0.008 0.000 0.942 59 G HN 0.651 nan 8.290 nan 0.000 0.506 60 Q N -0.297 119.493 119.800 -0.017 0.000 2.330 60 Q HA 0.362 4.703 4.340 0.001 0.000 0.279 60 Q C 0.336 176.341 176.000 0.008 0.000 1.024 60 Q CA 0.431 56.232 55.803 -0.003 0.000 0.900 60 Q CB 0.688 29.419 28.738 -0.013 0.000 1.221 60 Q HN 0.273 nan 8.270 nan 0.000 0.396 61 K N 0.595 121.005 120.400 0.015 0.000 2.385 61 K HA 0.375 4.695 4.320 0.001 0.000 0.248 61 K C 0.218 176.826 176.600 0.014 0.000 0.955 61 K CA -0.433 55.863 56.287 0.015 0.000 0.816 61 K CB 1.796 34.307 32.500 0.019 0.000 1.250 61 K HN 0.611 nan 8.250 nan 0.000 0.434 62 A N 1.583 124.410 122.820 0.011 0.000 1.940 62 A HA -0.127 4.193 4.320 0.001 0.000 0.219 62 A C 1.817 179.405 177.584 0.007 0.000 1.176 62 A CA 2.379 54.421 52.037 0.009 0.000 0.631 62 A CB -0.879 18.126 19.000 0.008 0.000 0.814 62 A HN 0.827 nan 8.150 nan 0.000 0.446 63 G N -1.061 107.744 108.800 0.008 0.000 2.598 63 G HA2 0.240 4.201 3.960 0.001 0.000 0.215 63 G HA3 0.240 4.201 3.960 0.001 0.000 0.215 63 G C 0.587 175.491 174.900 0.006 0.000 1.131 63 G CA 0.160 45.264 45.100 0.006 0.000 0.785 63 G HN 0.420 nan 8.290 nan 0.000 0.539 64 L N 0.965 122.194 121.223 0.011 0.000 2.360 64 L HA 0.376 4.716 4.340 0.001 0.000 0.271 64 L C -2.053 174.821 176.870 0.007 0.000 1.057 64 L CA -2.370 52.479 54.840 0.014 0.000 0.803 64 L CB 1.593 43.669 42.059 0.029 0.000 1.207 64 L HN -0.150 nan 8.230 nan 0.000 0.445 65 P HA 0.076 nan 4.420 nan 0.000 0.271 65 P C -1.285 176.015 177.300 0.001 0.000 1.216 65 P CA -0.279 62.813 63.100 -0.013 0.000 0.776 65 P CB 0.385 32.065 31.700 -0.034 0.000 0.881 66 N N 2.457 121.154 118.700 -0.005 0.000 2.439 66 N HA 0.369 5.109 4.740 0.001 0.000 0.249 66 N C -0.761 174.765 175.510 0.026 0.000 1.003 66 N CA -0.188 52.869 53.050 0.013 0.000 0.942 66 N CB 0.103 38.590 38.487 -0.001 0.000 1.115 66 N HN 0.215 nan 8.380 nan 0.000 0.505 67 L N 2.163 123.428 121.223 0.069 0.000 2.365 67 L HA 0.553 4.893 4.340 0.001 0.000 0.273 67 L C -0.835 176.163 176.870 0.214 0.000 1.000 67 L CA -0.893 54.035 54.840 0.147 0.000 0.819 67 L CB 1.725 43.843 42.059 0.098 0.000 1.284 67 L HN 0.350 nan 8.230 nan 0.000 0.418 68 L N 4.602 125.983 121.223 0.264 0.000 2.356 68 L HA 0.666 5.006 4.340 0.001 0.000 0.277 68 L C -0.981 176.000 176.870 0.184 0.000 0.996 68 L CA -0.062 54.900 54.840 0.203 0.000 0.822 68 L CB 1.365 43.517 42.059 0.154 0.000 1.256 68 L HN 0.439 nan 8.230 nan 0.000 0.413 69 I N 4.131 124.777 120.570 0.126 0.000 2.404 69 I HA 0.575 4.746 4.170 0.001 0.000 0.293 69 I C -0.211 175.936 176.117 0.049 0.000 0.992 69 I CA -0.376 60.925 61.300 0.002 0.000 1.149 69 I CB 1.883 39.848 38.000 -0.058 0.000 1.315 69 I HN 0.753 nan 8.210 nan 0.000 0.446 70 S N 4.544 120.282 115.700 0.064 0.000 2.568 70 S HA 0.975 5.446 4.470 0.001 0.000 0.293 70 S C -0.734 173.895 174.600 0.049 0.000 1.089 70 S CA -0.724 57.534 58.200 0.097 0.000 0.945 70 S CB 2.623 65.995 63.200 0.287 0.000 1.077 70 S HN 0.865 nan 8.310 nan 0.000 0.485 71 A N -0.014 122.766 122.820 -0.066 0.000 2.610 71 A HA 0.886 5.207 4.320 0.001 0.000 0.291 71 A C 0.457 177.857 177.584 -0.307 0.000 1.086 71 A CA -0.288 51.667 52.037 -0.136 0.000 0.677 71 A CB 0.421 19.333 19.000 -0.148 0.000 1.278 71 A HN 2.608 nan 8.150 nan 0.000 0.414 72 G N -0.879 107.734 108.800 -0.312 0.000 2.182 72 G HA2 -0.228 3.733 3.960 0.001 0.000 0.248 72 G HA3 -0.228 3.733 3.960 0.001 0.000 0.248 72 G C 0.487 175.174 174.900 -0.356 0.000 1.042 72 G CA 0.767 45.646 45.100 -0.369 0.000 0.775 72 G HN 0.949 nan 8.290 nan 0.000 0.501 73 F N 0.173 119.887 119.950 -0.393 0.000 2.134 73 F HA 0.111 4.638 4.527 0.001 0.000 0.299 73 F C 1.920 177.585 175.800 -0.225 0.000 1.097 73 F CA 1.742 59.526 58.000 -0.361 0.000 1.264 73 F CB -0.012 38.691 39.000 -0.495 0.000 1.001 73 F HN 0.434 nan 8.300 nan 0.000 0.479 74 H N -1.529 117.579 119.070 0.063 0.000 2.476 74 H HA 0.306 4.862 4.556 0.001 0.000 0.328 74 H C 1.201 176.552 175.328 0.039 0.000 1.073 74 H CA -0.224 55.864 56.048 0.068 0.000 1.229 74 H CB 1.407 31.197 29.762 0.046 0.000 1.432 74 H HN 0.126 nan 8.280 nan 0.000 0.477 75 G N 2.290 111.208 108.800 0.197 0.000 2.443 75 G HA2 -0.255 3.705 3.960 0.001 0.000 0.219 75 G HA3 -0.255 3.705 3.960 0.001 0.000 0.219 75 G C 1.490 176.482 174.900 0.153 0.000 1.131 75 G CA 0.484 45.677 45.100 0.155 0.000 0.775 75 G HN 0.721 nan 8.290 nan 0.000 0.547 76 E N 1.528 121.817 120.200 0.148 0.000 2.427 76 E HA -0.066 4.285 4.350 0.001 0.000 0.196 76 E C 0.635 177.351 176.600 0.193 0.000 1.028 76 E CA 0.381 56.885 56.400 0.174 0.000 0.864 76 E CB -0.295 29.447 29.700 0.069 0.000 0.813 76 E HN 0.494 nan 8.360 nan 0.000 0.514 77 E N 1.540 121.814 120.200 0.124 0.000 2.325 77 E HA 0.097 4.448 4.350 0.001 0.000 0.295 77 E C 0.542 177.186 176.600 0.074 0.000 1.461 77 E CA 0.063 56.493 56.400 0.050 0.000 1.698 77 E CB 0.325 30.042 29.700 0.030 0.000 1.496 77 E HN 0.300 nan 8.360 nan 0.000 0.474 78 S N -0.180 115.623 115.700 0.172 0.000 2.481 78 S HA -0.108 4.362 4.470 0.001 0.000 0.231 78 S C 2.053 176.841 174.600 0.313 0.000 0.996 78 S CA 0.518 58.913 58.200 0.325 0.000 0.942 78 S CB 0.093 63.508 63.200 0.360 0.000 0.768 78 S HN 0.390 nan 8.310 nan 0.000 0.520 79 A N 1.851 124.728 122.820 0.096 0.000 2.121 79 A HA 0.282 4.603 4.320 0.001 0.000 0.218 79 A C 2.177 179.821 177.584 0.100 0.000 1.154 79 A CA 1.163 53.259 52.037 0.098 0.000 0.679 79 A CB -1.427 17.534 19.000 -0.064 0.000 0.795 79 A HN 0.571 nan 8.150 nan 0.000 0.458 80 G N 0.633 109.450 108.800 0.027 0.000 2.484 80 G HA2 -0.146 3.815 3.960 0.001 0.000 0.215 80 G HA3 -0.146 3.815 3.960 0.001 0.000 0.215 80 G C -0.263 174.607 174.900 -0.049 0.000 1.219 80 G CA 1.276 46.361 45.100 -0.026 0.000 0.791 80 G HN 0.486 nan 8.290 nan 0.000 0.550 81 P HA -0.085 nan 4.420 nan 0.000 0.216 81 P C 1.168 178.393 177.300 -0.124 0.000 1.153 81 P CA 1.047 63.910 63.100 -0.395 0.000 0.848 81 P CB -0.110 30.854 31.700 -1.225 0.000 0.787 82 W N -0.233 121.095 121.300 0.046 0.000 2.388 82 W HA -0.003 4.657 4.660 0.001 0.000 0.294 82 W C 2.604 179.272 176.519 0.249 0.000 1.212 82 W CA 1.199 58.602 57.345 0.097 0.000 1.271 82 W CB -1.443 28.059 29.460 0.070 0.000 1.126 82 W HN -0.050 nan 8.180 nan 0.000 0.535 83 G N 0.673 109.706 108.800 0.388 0.000 2.440 83 G HA2 -0.295 3.665 3.960 0.001 0.000 0.218 83 G HA3 -0.295 3.665 3.960 0.001 0.000 0.218 83 G C 1.495 176.597 174.900 0.336 0.000 1.154 83 G CA 1.086 46.380 45.100 0.323 0.000 0.767 83 G HN 0.294 nan 8.290 nan 0.000 0.552 84 L N -0.186 121.180 121.223 0.239 0.000 2.083 84 L HA 0.099 4.439 4.340 0.001 0.000 0.209 84 L C 2.674 179.738 176.870 0.323 0.000 1.083 84 L CA 0.929 55.916 54.840 0.245 0.000 0.752 84 L CB -0.124 42.011 42.059 0.126 0.000 0.899 84 L HN 0.209 nan 8.230 nan 0.000 0.433 85 L N -0.892 120.509 121.223 0.297 0.000 2.056 85 L HA -0.277 4.064 4.340 0.001 0.000 0.207 85 L C 2.584 179.720 176.870 0.443 0.000 1.078 85 L CA 1.641 56.638 54.840 0.261 0.000 0.749 85 L CB -0.457 41.672 42.059 0.117 0.000 0.901 85 L HN 0.455 nan 8.230 nan 0.000 0.433 86 H N -0.813 118.571 119.070 0.523 0.000 2.353 86 H HA -0.287 4.270 4.556 0.001 0.000 0.300 86 H C 1.856 177.349 175.328 0.276 0.000 1.090 86 H CA 2.211 58.501 56.048 0.405 0.000 1.327 86 H CB -0.294 29.681 29.762 0.355 0.000 1.383 86 H HN 0.366 nan 8.280 nan 0.000 0.508 87 F N 0.517 120.541 119.950 0.123 0.000 2.095 87 F HA -0.179 4.348 4.527 0.001 0.000 0.298 87 F C 2.002 177.812 175.800 0.017 0.000 1.104 87 F CA 1.517 59.542 58.000 0.042 0.000 1.232 87 F CB -0.549 38.511 39.000 0.101 0.000 0.987 87 F HN 0.163 nan 8.300 nan 0.000 0.475 88 L N 0.221 121.428 121.223 -0.026 0.000 2.046 88 L HA -0.236 4.104 4.340 0.001 0.000 0.208 88 L C 2.807 179.594 176.870 -0.139 0.000 1.077 88 L CA 1.565 56.333 54.840 -0.120 0.000 0.747 88 L CB -1.199 40.892 42.059 0.054 0.000 0.896 88 L HN 0.388 nan 8.230 nan 0.000 0.432 89 S N -0.580 115.078 115.700 -0.070 0.000 2.419 89 S HA -0.257 4.213 4.470 0.001 0.000 0.235 89 S C 1.776 176.278 174.600 -0.162 0.000 1.019 89 S CA 1.190 59.345 58.200 -0.075 0.000 0.982 89 S CB -0.304 62.894 63.200 -0.002 0.000 0.789 89 S HN 0.538 nan 8.310 nan 0.000 0.490 90 Q N 0.158 119.802 119.800 -0.260 0.000 2.424 90 Q HA 0.352 4.693 4.340 0.001 0.000 0.204 90 Q C -0.104 175.744 176.000 -0.254 0.000 0.933 90 Q CA 0.023 55.676 55.803 -0.250 0.000 0.929 90 Q CB 0.046 28.624 28.738 -0.267 0.000 1.037 90 Q HN 0.555 nan 8.270 nan 0.000 0.511 91 L N 1.279 122.314 121.223 -0.313 0.000 2.349 91 L HA 0.099 4.440 4.340 0.001 0.000 0.275 91 L C 0.419 177.149 176.870 -0.234 0.000 1.115 91 L CA -0.343 54.294 54.840 -0.338 0.000 0.820 91 L CB 0.781 42.570 42.059 -0.449 0.000 1.135 91 L HN 0.011 nan 8.230 nan 0.000 0.445 92 D N 1.667 121.931 120.400 -0.226 0.000 2.367 92 D HA 0.120 4.760 4.640 0.001 0.000 0.207 92 D C 1.478 177.670 176.300 -0.181 0.000 1.034 92 D CA 0.992 54.897 54.000 -0.158 0.000 0.861 92 D CB 1.051 41.780 40.800 -0.119 0.000 0.943 92 D HN 0.888 nan 8.370 nan 0.000 0.515 93 G N 1.094 109.681 108.800 -0.355 0.000 2.195 93 G HA2 -0.245 3.715 3.960 0.001 0.000 0.224 93 G HA3 -0.245 3.715 3.960 0.001 0.000 0.224 93 G C 1.029 175.708 174.900 -0.368 0.000 0.990 93 G CA -0.009 44.818 45.100 -0.454 0.000 0.639 93 G HN 0.171 nan 8.290 nan 0.000 0.514 94 E N -0.097 119.944 120.200 -0.266 0.000 2.204 94 E HA 0.013 4.363 4.350 0.001 0.000 0.194 94 E C 2.517 179.006 176.600 -0.186 0.000 0.989 94 E CA 1.041 57.344 56.400 -0.161 0.000 0.824 94 E CB -0.157 29.477 29.700 -0.109 0.000 0.756 94 E HN 0.580 nan 8.360 nan 0.000 0.477 95 L N 0.557 121.576 121.223 -0.341 0.000 2.081 95 L HA -0.185 4.156 4.340 0.001 0.000 0.212 95 L C 1.785 178.597 176.870 -0.096 0.000 1.080 95 L CA 1.574 56.252 54.840 -0.269 0.000 0.754 95 L CB -0.629 41.199 42.059 -0.384 0.000 0.893 95 L HN -0.049 nan 8.230 nan 0.000 0.433 96 F N -0.219 119.735 119.950 0.008 0.000 2.502 96 F HA -0.039 4.489 4.527 0.000 0.000 0.298 96 F C 2.211 178.017 175.800 0.010 0.000 1.111 96 F CA 0.596 58.604 58.000 0.014 0.000 1.445 96 F CB -1.048 37.957 39.000 0.008 0.000 1.081 96 F HN 0.129 nan 8.300 nan 0.000 0.558 97 K N 0.510 120.992 120.400 0.137 0.000 2.365 97 K HA -0.068 4.252 4.320 0.001 0.000 0.199 97 K C 1.740 178.378 176.600 0.063 0.000 1.045 97 K CA 0.933 57.269 56.287 0.081 0.000 0.962 97 K CB -0.061 32.464 32.500 0.041 0.000 0.759 97 K HN 0.360 nan 8.250 nan 0.000 0.469 98 R N -0.520 120.019 120.500 0.064 0.000 2.476 98 R HA 0.220 4.561 4.340 0.001 0.000 0.276 98 R C 0.015 176.352 176.300 0.063 0.000 0.941 98 R CA -0.207 55.922 56.100 0.048 0.000 1.088 98 R CB 0.751 31.066 30.300 0.025 0.000 1.216 98 R HN -0.073 nan 8.270 nan 0.000 0.533 99 V N 1.230 121.210 119.914 0.109 0.000 3.012 99 V HA 0.378 4.498 4.120 0.001 0.000 0.307 99 V C -1.764 174.412 176.094 0.136 0.000 1.166 99 V CA -1.048 61.319 62.300 0.113 0.000 0.974 99 V CB 2.531 34.431 31.823 0.128 0.000 1.040 99 V HN 0.226 nan 8.190 nan 0.000 0.428 100 N N 4.697 123.449 118.700 0.085 0.000 2.801 100 N HA 0.333 5.073 4.740 0.001 0.000 0.235 100 N C -0.759 174.796 175.510 0.075 0.000 1.069 100 N CA -0.145 52.939 53.050 0.057 0.000 0.946 100 N CB 0.963 39.468 38.487 0.031 0.000 1.212 100 N HN 0.538 nan 8.380 nan 0.000 0.509 101 L N 1.335 122.621 121.223 0.105 0.000 2.290 101 L HA 0.392 4.732 4.340 0.001 0.000 0.284 101 L C -0.064 176.852 176.870 0.077 0.000 1.078 101 L CA 0.143 55.073 54.840 0.150 0.000 0.815 101 L CB 0.792 43.029 42.059 0.297 0.000 1.162 101 L HN 0.180 nan 8.230 nan 0.000 0.435 102 S N 3.749 119.511 115.700 0.103 0.000 2.536 102 S HA 0.865 5.336 4.470 0.001 0.000 0.298 102 S C -0.990 173.674 174.600 0.107 0.000 1.083 102 S CA -0.558 57.688 58.200 0.076 0.000 0.995 102 S CB 1.941 65.181 63.200 0.068 0.000 1.058 102 S HN 0.668 nan 8.310 nan 0.000 0.488 103 V N 0.435 120.398 119.914 0.081 0.000 2.888 103 V HA 0.643 4.763 4.120 0.001 0.000 0.309 103 V C -1.255 174.871 176.094 0.053 0.000 1.114 103 V CA -0.911 61.438 62.300 0.081 0.000 0.940 103 V CB 1.442 33.325 31.823 0.100 0.000 1.021 103 V HN 0.777 nan 8.190 nan 0.000 0.426 104 L N 5.942 127.184 121.223 0.032 0.000 2.371 104 L HA 0.467 4.807 4.340 0.001 0.000 0.262 104 L C -1.446 175.384 176.870 -0.068 0.000 1.054 104 L CA -1.438 53.384 54.840 -0.030 0.000 0.924 104 L CB 2.095 44.102 42.059 -0.087 0.000 1.295 104 L HN 0.553 nan 8.230 nan 0.000 0.441 105 P HA -0.077 nan 4.420 nan 0.000 0.225 105 P C 0.066 177.260 177.300 -0.177 0.000 1.156 105 P CA 0.618 63.708 63.100 -0.018 0.000 0.787 105 P CB 0.747 32.502 31.700 0.091 0.000 0.802 106 L N -0.644 120.434 121.223 -0.242 0.000 2.666 106 L HA 0.194 4.534 4.340 0.001 0.000 0.258 106 L C 0.512 177.143 176.870 -0.398 0.000 0.991 106 L CA -0.433 54.123 54.840 -0.474 0.000 0.916 106 L CB 1.089 42.761 42.059 -0.645 0.000 1.199 106 L HN -0.423 nan 8.230 nan 0.000 0.439 107 V N 2.495 122.088 119.914 -0.534 0.000 2.649 107 V HA 0.149 4.270 4.120 0.001 0.000 0.248 107 V C 0.825 176.682 176.094 -0.396 0.000 1.054 107 V CA 1.157 63.098 62.300 -0.599 0.000 1.073 107 V CB -0.352 30.727 31.823 -1.240 0.000 0.699 107 V HN 0.810 nan 8.190 nan 0.000 0.463 108 N N 0.509 119.012 118.700 -0.328 0.000 2.918 108 N HA 0.213 4.954 4.740 0.001 0.000 0.270 108 N C -1.629 173.814 175.510 -0.111 0.000 1.536 108 N CA -2.073 50.889 53.050 -0.146 0.000 0.877 108 N CB 1.334 39.787 38.487 -0.057 0.000 1.190 108 N HN 0.115 nan 8.380 nan 0.000 0.492 109 P HA -0.117 nan 4.420 nan 0.000 0.218 109 P C 1.166 178.444 177.300 -0.037 0.000 1.149 109 P CA 1.311 64.341 63.100 -0.117 0.000 0.817 109 P CB 0.050 31.724 31.700 -0.044 0.000 0.785 110 T N -2.916 111.686 114.554 0.080 0.000 2.777 110 T HA -0.036 4.315 4.350 0.001 0.000 0.266 110 T C 2.287 177.002 174.700 0.026 0.000 1.040 110 T CA 1.516 63.690 62.100 0.123 0.000 1.141 110 T CB -1.647 67.325 68.868 0.173 0.000 0.868 110 T HN 0.095 nan 8.240 nan 0.000 0.444 111 G N 0.168 108.992 108.800 0.041 0.000 2.402 111 G HA2 -0.058 3.902 3.960 0.001 0.000 0.216 111 G HA3 -0.058 3.902 3.960 0.001 0.000 0.216 111 G C 1.267 176.087 174.900 -0.134 0.000 1.162 111 G CA 0.518 45.579 45.100 -0.066 0.000 0.777 111 G HN 0.467 nan 8.290 nan 0.000 0.539 112 F N 2.468 122.299 119.950 -0.197 0.000 2.102 112 F HA 0.018 4.546 4.527 0.001 0.000 0.298 112 F C 2.793 178.473 175.800 -0.201 0.000 1.105 112 F CA 1.406 59.274 58.000 -0.220 0.000 1.239 112 F CB -0.276 38.518 39.000 -0.344 0.000 0.991 112 F HN 0.219 nan 8.300 nan 0.000 0.474 113 A N -0.207 122.539 122.820 -0.123 0.000 1.978 113 A HA -0.169 4.152 4.320 0.001 0.000 0.220 113 A C 2.102 179.577 177.584 -0.182 0.000 1.170 113 A CA 1.634 53.576 52.037 -0.160 0.000 0.636 113 A CB -0.442 18.518 19.000 -0.067 0.000 0.810 113 A HN 0.335 nan 8.150 nan 0.000 0.448 114 K N -1.979 118.263 120.400 -0.263 0.000 2.361 114 K HA 0.186 4.506 4.320 0.001 0.000 0.194 114 K C 1.029 177.460 176.600 -0.282 0.000 1.032 114 K CA 0.748 56.860 56.287 -0.292 0.000 1.048 114 K CB 0.173 32.393 32.500 -0.466 0.000 0.842 114 K HN 0.775 nan 8.250 nan 0.000 0.526 115 G N 3.158 111.793 108.800 -0.275 0.000 2.160 115 G HA2 -0.244 3.716 3.960 0.001 0.000 0.244 115 G HA3 -0.244 3.716 3.960 0.001 0.000 0.244 115 G C -0.355 174.568 174.900 0.038 0.000 1.022 115 G CA 0.839 45.873 45.100 -0.111 0.000 0.741 115 G HN 0.591 nan 8.290 nan 0.000 0.508 116 H N -3.403 115.706 119.070 0.064 0.000 2.679 116 H HA 0.768 5.325 4.556 0.001 0.000 0.367 116 H C 0.999 176.340 175.328 0.022 0.000 1.162 116 H CA -0.735 55.346 56.048 0.056 0.000 1.181 116 H CB 0.899 30.671 29.762 0.017 0.000 1.693 116 H HN 0.025 nan 8.280 nan 0.000 0.538 117 R N 0.550 121.096 120.500 0.077 0.000 2.094 117 R HA -0.058 4.283 4.340 0.001 0.000 0.239 117 R C -0.259 176.117 176.300 0.126 0.000 1.137 117 R CA 1.184 57.236 56.100 -0.080 0.000 0.943 117 R CB -0.088 29.900 30.300 -0.520 0.000 0.850 117 R HN 0.370 nan 8.270 nan 0.000 0.433 118 F N 1.441 121.543 119.950 0.254 0.000 2.375 118 F HA 0.146 4.673 4.527 0.001 0.000 0.313 118 F C 0.835 176.804 175.800 0.281 0.000 1.176 118 F CA -1.605 56.518 58.000 0.205 0.000 1.142 118 F CB -0.092 38.954 39.000 0.076 0.000 1.275 118 F HN 0.208 nan 8.300 nan 0.000 0.544 119 N N 0.295 119.235 118.700 0.401 0.000 2.294 119 N HA -0.007 4.734 4.740 0.001 0.000 0.248 119 N C 0.643 176.331 175.510 0.297 0.000 1.300 119 N CA 0.015 53.236 53.050 0.284 0.000 0.925 119 N CB -0.250 38.336 38.487 0.164 0.000 1.188 119 N HN 0.742 nan 8.380 nan 0.000 0.512 120 E N -0.734 119.608 120.200 0.235 0.000 2.265 120 E HA -0.145 4.206 4.350 0.001 0.000 0.196 120 E C 1.130 177.797 176.600 0.112 0.000 0.996 120 E CA 0.939 57.457 56.400 0.198 0.000 0.832 120 E CB -0.440 29.354 29.700 0.156 0.000 0.756 120 E HN 0.595 nan 8.360 nan 0.000 0.491 121 L N 0.211 121.483 121.223 0.082 0.000 2.591 121 L HA 0.229 4.570 4.340 0.001 0.000 0.228 121 L C 1.418 178.294 176.870 0.011 0.000 1.133 121 L CA 0.404 55.264 54.840 0.034 0.000 0.880 121 L CB -0.060 42.007 42.059 0.013 0.000 1.033 121 L HN 0.457 nan 8.230 nan 0.000 0.450 122 G N 0.354 109.179 108.800 0.041 0.000 2.143 122 G HA2 -0.243 3.718 3.960 0.001 0.000 0.249 122 G HA3 -0.243 3.718 3.960 0.001 0.000 0.249 122 G C 0.029 174.776 174.900 -0.256 0.000 0.981 122 G CA -0.134 44.953 45.100 -0.021 0.000 0.665 122 G HN 0.459 nan 8.290 nan 0.000 0.528 123 E N -0.022 120.106 120.200 -0.120 0.000 2.283 123 E HA 0.429 4.780 4.350 0.001 0.000 0.271 123 E C -0.080 176.480 176.600 -0.065 0.000 1.031 123 E CA -0.856 55.442 56.400 -0.171 0.000 0.868 123 E CB 0.742 30.409 29.700 -0.054 0.000 1.094 123 E HN 0.113 nan 8.360 nan 0.000 0.401 124 N N 2.508 121.169 118.700 -0.064 0.000 2.500 124 N HA 0.160 4.901 4.740 0.001 0.000 0.236 124 N C -2.194 173.467 175.510 0.252 0.000 1.022 124 N CA -2.330 50.870 53.050 0.251 0.000 0.935 124 N CB 1.019 39.647 38.487 0.234 0.000 1.147 124 N HN 0.149 nan 8.380 nan 0.000 0.512 125 P HA -0.042 nan 4.420 nan 0.000 0.225 125 P C 0.555 178.160 177.300 0.509 0.000 1.148 125 P CA 0.852 64.138 63.100 0.309 0.000 0.779 125 P CB 0.302 32.150 31.700 0.247 0.000 0.780 126 N N -0.650 118.308 118.700 0.430 0.000 2.383 126 N HA 0.017 4.758 4.740 0.001 0.000 0.192 126 N C 0.146 175.817 175.510 0.268 0.000 1.141 126 N CA 0.096 53.276 53.050 0.216 0.000 0.851 126 N CB -0.025 38.444 38.487 -0.030 0.000 0.976 126 N HN 0.019 nan 8.380 nan 0.000 0.465 127 R N -1.981 118.647 120.500 0.213 0.000 2.854 127 R HA 0.579 4.919 4.340 0.001 0.000 0.271 127 R C 0.101 176.274 176.300 -0.211 0.000 0.996 127 R CA -0.378 55.761 56.100 0.065 0.000 0.961 127 R CB 1.563 31.903 30.300 0.067 0.000 1.182 127 R HN -0.004 nan 8.270 nan 0.000 0.479 128 G N 1.093 109.676 108.800 -0.361 0.000 2.207 128 G HA2 -0.218 3.743 3.960 0.001 0.000 0.216 128 G HA3 -0.218 3.743 3.960 0.001 0.000 0.216 128 G C -0.695 173.617 174.900 -0.979 0.000 1.053 128 G CA -0.519 44.223 45.100 -0.596 0.000 0.764 128 G HN 0.356 nan 8.290 nan 0.000 0.495 129 F N 0.132 119.614 119.950 -0.780 0.000 2.347 129 F HA 0.743 5.270 4.527 0.001 0.000 0.366 129 F C 0.280 175.715 175.800 -0.609 0.000 1.107 129 F CA -1.109 56.535 58.000 -0.594 0.000 1.058 129 F CB 0.893 39.614 39.000 -0.466 0.000 1.236 129 F HN 0.015 nan 8.300 nan 0.000 0.456 130 F N 3.262 123.291 119.950 0.131 0.000 2.556 130 F HA 0.718 5.246 4.527 0.001 0.000 0.327 130 F C -0.265 175.690 175.800 0.259 0.000 1.059 130 F CA -1.247 56.858 58.000 0.175 0.000 0.953 130 F CB 1.766 40.811 39.000 0.075 0.000 1.227 130 F HN 0.103 nan 8.300 nan 0.000 0.478 131 I N 2.161 122.971 120.570 0.401 0.000 2.468 131 I HA 0.337 4.507 4.170 0.001 0.000 0.285 131 I C -1.128 175.092 176.117 0.173 0.000 1.039 131 I CA -0.525 60.932 61.300 0.262 0.000 1.074 131 I CB 1.686 39.779 38.000 0.155 0.000 1.228 131 I HN 0.439 nan 8.210 nan 0.000 0.436 132 E N 6.222 126.498 120.200 0.126 0.000 2.224 132 E HA 0.344 4.695 4.350 0.001 0.000 0.265 132 E C -0.694 175.932 176.600 0.044 0.000 0.878 132 E CA -0.622 55.819 56.400 0.067 0.000 0.759 132 E CB 1.656 31.380 29.700 0.039 0.000 1.164 132 E HN 0.524 nan 8.360 nan 0.000 0.414 133 N N 1.703 120.417 118.700 0.023 0.000 2.740 133 N HA -0.203 4.537 4.740 0.001 0.000 0.248 133 N C 0.745 176.263 175.510 0.014 0.000 1.062 133 N CA 1.195 54.252 53.050 0.012 0.000 0.704 133 N CB -1.465 37.028 38.487 0.010 0.000 0.968 133 N HN 0.966 nan 8.380 nan 0.000 0.547 134 G N -1.394 107.413 108.800 0.012 0.000 2.203 134 G HA2 -0.376 3.585 3.960 0.001 0.000 0.263 134 G HA3 -0.376 3.585 3.960 0.001 0.000 0.263 134 G C 0.046 174.965 174.900 0.031 0.000 1.012 134 G CA 1.169 46.272 45.100 0.005 0.000 0.749 134 G HN 0.660 nan 8.290 nan 0.000 0.512 135 K N 0.237 120.674 120.400 0.062 0.000 2.345 135 K HA 0.755 5.076 4.320 0.001 0.000 0.255 135 K C 0.331 177.029 176.600 0.163 0.000 0.934 135 K CA 0.077 56.419 56.287 0.092 0.000 0.801 135 K CB 1.375 33.916 32.500 0.069 0.000 1.137 135 K HN 0.697 nan 8.250 nan 0.000 0.424 136 A N 4.077 127.034 122.820 0.228 0.000 2.450 136 A HA 0.447 4.767 4.320 0.001 0.000 0.255 136 A C -0.819 176.909 177.584 0.241 0.000 1.096 136 A CA 0.163 52.428 52.037 0.380 0.000 0.778 136 A CB 0.012 19.329 19.000 0.529 0.000 1.031 136 A HN 0.721 nan 8.150 nan 0.000 0.494 137 K N 3.034 123.576 120.400 0.236 0.000 2.527 137 K HA 0.526 4.846 4.320 0.001 0.000 0.260 137 K C -2.993 173.724 176.600 0.195 0.000 0.937 137 K CA -1.617 54.769 56.287 0.165 0.000 0.826 137 K CB 2.838 35.421 32.500 0.139 0.000 1.359 137 K HN 0.487 nan 8.250 nan 0.000 0.434 138 P HA 0.324 nan 4.420 nan 0.000 0.279 138 P C -0.587 176.807 177.300 0.158 0.000 1.276 138 P CA -0.293 62.875 63.100 0.112 0.000 0.801 138 P CB 1.235 32.933 31.700 -0.002 0.000 1.127 139 G N -1.889 107.019 108.800 0.181 0.000 2.975 139 G HA2 0.467 4.428 3.960 0.001 0.000 0.291 139 G HA3 0.467 4.428 3.960 0.001 0.000 0.291 139 G C 0.632 175.536 174.900 0.007 0.000 1.334 139 G CA -0.014 45.063 45.100 -0.038 0.000 0.843 139 G HN 0.371 nan 8.290 nan 0.000 0.548 140 A N -0.259 122.538 122.820 -0.038 0.000 1.933 140 A HA 0.013 4.333 4.320 0.001 0.000 0.218 140 A C 1.714 179.296 177.584 -0.002 0.000 1.175 140 A CA 2.437 54.460 52.037 -0.024 0.000 0.628 140 A CB -0.392 18.585 19.000 -0.038 0.000 0.814 140 A HN 0.646 nan 8.150 nan 0.000 0.444 141 D N -1.013 119.411 120.400 0.039 0.000 2.340 141 D HA 0.031 4.672 4.640 0.001 0.000 0.217 141 D C -0.155 176.132 176.300 -0.021 0.000 1.081 141 D CA 0.260 54.268 54.000 0.014 0.000 0.842 141 D CB -0.884 39.940 40.800 0.040 0.000 0.934 141 D HN 0.156 nan 8.370 nan 0.000 0.511 142 T N 1.172 115.708 114.554 -0.030 0.000 2.870 142 T HA 0.256 4.606 4.350 0.001 0.000 0.300 142 T C 0.658 175.289 174.700 -0.114 0.000 0.989 142 T CA -0.306 61.705 62.100 -0.148 0.000 1.139 142 T CB 1.045 69.805 68.868 -0.181 0.000 0.920 142 T HN 0.298 nan 8.240 nan 0.000 0.537 143 S N 2.463 118.094 115.700 -0.116 0.000 2.624 143 S HA 0.467 4.938 4.470 0.001 0.000 0.263 143 S C 1.847 176.413 174.600 -0.056 0.000 1.287 143 S CA -0.439 57.728 58.200 -0.056 0.000 0.990 143 S CB 0.690 63.889 63.200 -0.002 0.000 0.950 143 S HN 0.767 nan 8.310 nan 0.000 0.561 144 A N 1.232 124.033 122.820 -0.033 0.000 1.892 144 A HA -0.157 4.163 4.320 0.001 0.000 0.218 144 A C 2.001 179.570 177.584 -0.025 0.000 1.188 144 A CA 2.185 54.204 52.037 -0.029 0.000 0.631 144 A CB -1.380 17.605 19.000 -0.025 0.000 0.822 144 A HN 0.932 nan 8.150 nan 0.000 0.447 145 E N -0.427 119.761 120.200 -0.020 0.000 2.072 145 E HA 0.005 4.356 4.350 0.001 0.000 0.191 145 E C 2.150 178.757 176.600 0.011 0.000 0.985 145 E CA 1.063 57.449 56.400 -0.025 0.000 0.801 145 E CB -0.726 28.941 29.700 -0.055 0.000 0.750 145 E HN 0.547 nan 8.360 nan 0.000 0.452 146 G N 0.866 109.675 108.800 0.014 0.000 2.440 146 G HA2 -0.319 3.641 3.960 0.001 0.000 0.218 146 G HA3 -0.319 3.641 3.960 0.001 0.000 0.218 146 G C 1.519 176.394 174.900 -0.042 0.000 1.154 146 G CA 0.809 45.898 45.100 -0.018 0.000 0.767 146 G HN 0.117 nan 8.290 nan 0.000 0.552 147 R N -0.235 120.225 120.500 -0.067 0.000 2.096 147 R HA 0.049 4.389 4.340 0.001 0.000 0.235 147 R C 2.564 178.881 176.300 0.027 0.000 1.127 147 R CA 1.041 57.121 56.100 -0.032 0.000 0.968 147 R CB -0.349 29.928 30.300 -0.039 0.000 0.861 147 R HN 0.397 nan 8.270 nan 0.000 0.440 148 I N 0.769 121.369 120.570 0.051 0.000 2.202 148 I HA -0.290 3.881 4.170 0.001 0.000 0.242 148 I C 2.170 178.424 176.117 0.228 0.000 1.091 148 I CA 1.288 62.657 61.300 0.115 0.000 1.368 148 I CB -0.247 37.801 38.000 0.080 0.000 1.058 148 I HN 0.143 nan 8.210 nan 0.000 0.410 149 L N -0.184 121.156 121.223 0.195 0.000 2.046 149 L HA -0.234 4.107 4.340 0.001 0.000 0.208 149 L C 2.494 179.542 176.870 0.297 0.000 1.077 149 L CA 0.899 55.899 54.840 0.266 0.000 0.747 149 L CB -0.555 41.650 42.059 0.244 0.000 0.896 149 L HN 0.276 nan 8.230 nan 0.000 0.432 150 L N -0.028 121.325 121.223 0.218 0.000 2.093 150 L HA -0.178 4.163 4.340 0.001 0.000 0.208 150 L C 2.451 179.385 176.870 0.106 0.000 1.085 150 L CA 1.665 56.590 54.840 0.141 0.000 0.755 150 L CB -1.110 40.975 42.059 0.043 0.000 0.904 150 L HN 0.325 nan 8.230 nan 0.000 0.435 151 E N -1.056 119.164 120.200 0.033 0.000 2.267 151 E HA -0.206 4.145 4.350 0.001 0.000 0.197 151 E C 0.631 177.060 176.600 -0.284 0.000 0.998 151 E CA 0.945 57.269 56.400 -0.127 0.000 0.830 151 E CB -0.063 29.512 29.700 -0.209 0.000 0.751 151 E HN 0.631 nan 8.360 nan 0.000 0.491 152 H N -1.363 117.781 119.070 0.123 0.000 2.472 152 H HA 0.350 4.906 4.556 0.001 0.000 0.287 152 H C 1.177 176.623 175.328 0.196 0.000 1.112 152 H CA 0.157 56.290 56.048 0.142 0.000 1.021 152 H CB 0.636 30.469 29.762 0.119 0.000 1.635 152 H HN 0.122 nan 8.280 nan 0.000 0.559 153 A N 0.439 123.431 122.820 0.286 0.000 1.892 153 A HA -0.295 4.025 4.320 0.001 0.000 0.218 153 A C 2.112 179.872 177.584 0.294 0.000 1.188 153 A CA 2.005 54.257 52.037 0.358 0.000 0.631 153 A CB -0.590 18.651 19.000 0.402 0.000 0.822 153 A HN 0.640 nan 8.150 nan 0.000 0.447 154 H N -0.691 118.477 119.070 0.162 0.000 2.353 154 H HA -0.109 4.447 4.556 0.001 0.000 0.300 154 H C 2.060 177.448 175.328 0.101 0.000 1.090 154 H CA 1.867 57.978 56.048 0.104 0.000 1.327 154 H CB -0.194 29.612 29.762 0.074 0.000 1.383 154 H HN 0.366 nan 8.280 nan 0.000 0.508 155 L N 0.909 122.266 121.223 0.224 0.000 2.046 155 L HA -0.159 4.181 4.340 0.001 0.000 0.208 155 L C 2.434 179.358 176.870 0.091 0.000 1.077 155 L CA 1.320 56.252 54.840 0.155 0.000 0.747 155 L CB -0.554 41.629 42.059 0.206 0.000 0.896 155 L HN 0.231 nan 8.230 nan 0.000 0.432 156 L N -1.375 119.936 121.223 0.147 0.000 2.156 156 L HA -0.145 4.195 4.340 0.001 0.000 0.208 156 L C 2.546 179.438 176.870 0.037 0.000 1.095 156 L CA 0.852 55.780 54.840 0.147 0.000 0.770 156 L CB -0.523 41.713 42.059 0.295 0.000 0.914 156 L HN 0.369 nan 8.230 nan 0.000 0.439 157 Q N -0.366 119.421 119.800 -0.021 0.000 2.016 157 Q HA -0.160 4.181 4.340 0.001 0.000 0.200 157 Q C 2.395 178.297 176.000 -0.163 0.000 0.978 157 Q CA 1.528 57.247 55.803 -0.140 0.000 0.833 157 Q CB -0.202 28.425 28.738 -0.184 0.000 0.895 157 Q HN 0.299 nan 8.270 nan 0.000 0.427 158 V N 1.151 120.938 119.914 -0.212 0.000 2.332 158 V HA -0.297 3.824 4.120 0.001 0.000 0.248 158 V C 2.269 178.322 176.094 -0.069 0.000 1.055 158 V CA 1.832 64.035 62.300 -0.162 0.000 1.038 158 V CB -1.075 30.644 31.823 -0.175 0.000 0.651 158 V HN 0.422 nan 8.190 nan 0.000 0.450 159 A N 0.516 123.319 122.820 -0.029 0.000 2.024 159 A HA -0.167 4.153 4.320 0.001 0.000 0.220 159 A C 2.236 179.835 177.584 0.024 0.000 1.164 159 A CA 2.119 54.165 52.037 0.015 0.000 0.643 159 A CB -0.456 18.575 19.000 0.051 0.000 0.806 159 A HN 0.728 nan 8.150 nan 0.000 0.451 160 S N -1.797 113.900 115.700 -0.006 0.000 2.593 160 S HA 0.215 4.685 4.470 0.001 0.000 0.236 160 S C 1.335 175.908 174.600 -0.044 0.000 0.991 160 S CA 0.280 58.477 58.200 -0.005 0.000 0.963 160 S CB 0.120 63.290 63.200 -0.049 0.000 0.865 160 S HN 0.423 nan 8.310 nan 0.000 0.488 161 R N 2.834 123.299 120.500 -0.059 0.000 2.103 161 R HA -0.095 4.245 4.340 0.001 0.000 0.242 161 R C 0.808 177.066 176.300 -0.071 0.000 1.142 161 R CA 2.311 58.364 56.100 -0.078 0.000 0.960 161 R CB -0.727 29.530 30.300 -0.072 0.000 0.858 161 R HN 0.458 nan 8.270 nan 0.000 0.439 162 D N -1.220 119.149 120.400 -0.053 0.000 2.349 162 D HA 0.233 4.874 4.640 0.001 0.000 0.214 162 D C 0.002 176.254 176.300 -0.080 0.000 1.063 162 D CA 0.993 54.950 54.000 -0.071 0.000 0.847 162 D CB 0.877 41.636 40.800 -0.068 0.000 0.933 162 D HN 0.381 nan 8.370 nan 0.000 0.513 163 G N 1.103 109.901 108.800 -0.004 0.000 2.378 163 G HA2 0.299 4.259 3.960 0.001 0.000 0.302 163 G HA3 0.299 4.259 3.960 0.001 0.000 0.302 163 G C -2.078 173.019 174.900 0.328 0.000 1.669 163 G CA -0.859 44.319 45.100 0.130 0.000 0.920 163 G HN 0.024 nan 8.290 nan 0.000 0.697 164 I N 1.561 122.309 120.570 0.297 0.000 2.436 164 I HA 0.831 5.002 4.170 0.001 0.000 0.289 164 I C -1.229 174.896 176.117 0.014 0.000 1.010 164 I CA -1.613 59.776 61.300 0.149 0.000 1.098 164 I CB 1.611 39.581 38.000 -0.050 0.000 1.266 164 I HN 0.603 nan 8.210 nan 0.000 0.434 165 L N 7.351 128.351 121.223 -0.372 0.000 2.333 165 L HA 0.720 5.061 4.340 0.001 0.000 0.280 165 L C -0.702 176.031 176.870 -0.228 0.000 1.004 165 L CA 0.172 54.655 54.840 -0.595 0.000 0.820 165 L CB 1.715 42.921 42.059 -1.422 0.000 1.247 165 L HN 0.719 nan 8.230 nan 0.000 0.416 166 T N 4.692 119.198 114.554 -0.080 0.000 2.824 166 T HA 0.497 4.847 4.350 0.001 0.000 0.282 166 T C -1.133 173.645 174.700 0.129 0.000 0.993 166 T CA -0.301 61.850 62.100 0.084 0.000 0.967 166 T CB 0.390 69.362 68.868 0.172 0.000 0.960 166 T HN 0.735 nan 8.240 nan 0.000 0.441 167 C N 6.367 125.751 119.300 0.141 0.000 2.225 167 C HA 0.558 5.018 4.460 0.001 0.000 0.323 167 C C 0.392 175.433 174.990 0.086 0.000 1.164 167 C CA -0.796 58.269 59.018 0.079 0.000 1.565 167 C CB -1.400 26.325 27.740 -0.025 0.000 2.124 167 C HN 0.868 nan 8.230 nan 0.000 0.461 168 H N 0.947 119.992 119.070 -0.041 0.000 2.693 168 H HA 0.576 5.132 4.556 0.001 0.000 0.348 168 H C -0.500 174.798 175.328 -0.051 0.000 1.222 168 H CA -0.581 55.457 56.048 -0.017 0.000 1.270 168 H CB 1.893 31.657 29.762 0.003 0.000 1.798 168 H HN 0.597 nan 8.280 nan 0.000 0.592 169 E N 0.746 120.997 120.200 0.085 0.000 2.367 169 E HA 0.117 4.467 4.350 0.001 0.000 0.273 169 E C -1.333 175.274 176.600 0.011 0.000 0.903 169 E CA -0.782 55.602 56.400 -0.028 0.000 0.764 169 E CB 2.763 32.396 29.700 -0.111 0.000 1.252 169 E HN 0.411 nan 8.360 nan 0.000 0.446 170 D N 2.288 122.670 120.400 -0.030 0.000 2.460 170 D HA 0.151 4.791 4.640 0.001 0.000 0.232 170 D C 0.627 176.902 176.300 -0.041 0.000 1.079 170 D CA -0.440 53.578 54.000 0.031 0.000 0.864 170 D CB 1.658 42.560 40.800 0.170 0.000 1.048 170 D HN 0.140 nan 8.370 nan 0.000 0.523 171 V N 3.988 123.847 119.914 -0.091 0.000 2.568 171 V HA -0.140 3.981 4.120 0.001 0.000 0.253 171 V C 1.580 177.655 176.094 -0.031 0.000 1.072 171 V CA 1.218 63.430 62.300 -0.147 0.000 1.084 171 V CB -0.309 31.245 31.823 -0.447 0.000 0.676 171 V HN 0.510 nan 8.190 nan 0.000 0.469 175 D N 1.588 121.997 120.400 0.015 0.000 2.332 175 D HA 0.555 5.196 4.640 0.001 0.000 0.252 175 D C -0.110 176.252 176.300 0.103 0.000 1.050 175 D CA 0.058 54.100 54.000 0.071 0.000 0.970 175 D CB 1.598 42.444 40.800 0.076 0.000 1.141 175 D HN 0.037 nan 8.370 nan 0.000 0.485 176 T N -0.365 114.285 114.554 0.159 0.000 2.945 176 T HA 0.638 4.989 4.350 0.001 0.000 0.286 176 T C -1.260 173.581 174.700 0.236 0.000 1.025 176 T CA -0.414 61.779 62.100 0.154 0.000 1.039 176 T CB 0.422 69.418 68.868 0.214 0.000 1.068 176 T HN 0.387 nan 8.240 nan 0.000 0.497 177 Y N 0.181 120.479 120.300 -0.003 0.000 2.750 177 Y HA 0.673 5.224 4.550 0.001 0.000 0.335 177 Y C -1.552 174.321 175.900 -0.045 0.000 1.252 177 Y CA -1.497 56.576 58.100 -0.045 0.000 1.064 177 Y CB 0.470 38.865 38.460 -0.108 0.000 1.321 177 Y HN 0.524 nan 8.280 nan 0.000 0.451 178 V N -1.476 118.424 119.914 -0.023 0.000 3.007 178 V HA 0.668 4.789 4.120 0.001 0.000 0.311 178 V C -1.794 174.278 176.094 -0.037 0.000 1.120 178 V CA -1.265 60.990 62.300 -0.074 0.000 0.980 178 V CB 1.879 33.686 31.823 -0.026 0.000 1.033 178 V HN 0.821 nan 8.190 nan 0.000 0.429 179 Y N 1.747 122.020 120.300 -0.045 0.000 2.320 179 Y HA 0.752 5.302 4.550 0.001 0.000 0.334 179 Y C 0.963 176.786 175.900 -0.128 0.000 1.055 179 Y CA 0.137 58.181 58.100 -0.093 0.000 1.143 179 Y CB 1.989 40.371 38.460 -0.131 0.000 1.193 179 Y HN 1.016 nan 8.280 nan 0.000 0.477 180 T N -0.487 114.031 114.554 -0.060 0.000 2.901 180 T HA 0.782 5.133 4.350 0.001 0.000 0.293 180 T C -1.272 173.193 174.700 -0.392 0.000 1.084 180 T CA -0.938 61.172 62.100 0.015 0.000 1.008 180 T CB 1.437 70.461 68.868 0.261 0.000 1.170 180 T HN 0.235 nan 8.240 nan 0.000 0.509 181 F N 0.203 120.217 119.950 0.107 0.000 2.536 181 F HA 0.644 5.171 4.527 0.001 0.000 0.322 181 F C 0.243 176.050 175.800 0.012 0.000 1.144 181 F CA -0.633 57.301 58.000 -0.111 0.000 0.924 181 F CB 2.268 41.158 39.000 -0.184 0.000 1.181 181 F HN 0.660 nan 8.300 nan 0.000 0.438 182 E N 3.347 123.639 120.200 0.155 0.000 2.383 182 E HA 0.309 4.659 4.350 0.001 0.000 0.275 182 E C -2.584 174.107 176.600 0.152 0.000 0.918 182 E CA -2.194 54.322 56.400 0.193 0.000 0.764 182 E CB 2.862 32.773 29.700 0.353 0.000 1.252 182 E HN 0.178 nan 8.360 nan 0.000 0.449 183 P HA 0.040 nan 4.420 nan 0.000 0.220 183 P C -1.018 176.357 177.300 0.125 0.000 1.806 183 P CA 0.115 63.270 63.100 0.092 0.000 0.976 183 P CB -0.266 31.459 31.700 0.042 0.000 1.952 184 S N -0.517 115.313 115.700 0.217 0.000 2.607 184 S HA 0.299 4.769 4.470 0.001 0.000 0.273 184 S C 0.986 175.769 174.600 0.305 0.000 1.148 184 S CA -0.763 57.567 58.200 0.216 0.000 0.833 184 S CB 1.625 64.933 63.200 0.181 0.000 1.130 184 S HN 0.060 nan 8.310 nan 0.000 0.470 185 Q N 0.060 119.978 119.800 0.198 0.000 2.119 185 Q HA 0.177 4.517 4.340 0.001 0.000 0.201 185 Q C 0.777 176.919 176.000 0.236 0.000 0.972 185 Q CA 1.491 57.415 55.803 0.202 0.000 0.847 185 Q CB -0.087 28.715 28.738 0.106 0.000 0.903 185 Q HN 0.842 nan 8.270 nan 0.000 0.433 186 A N 0.543 123.377 122.820 0.022 0.000 2.479 186 A HA 0.584 4.905 4.320 0.001 0.000 0.296 186 A C -2.659 174.470 177.584 -0.758 0.000 1.121 186 A CA -1.758 50.068 52.037 -0.352 0.000 0.743 186 A CB 0.943 19.840 19.000 -0.171 0.000 1.323 186 A HN -0.156 nan 8.150 nan 0.000 0.415 187 P HA 0.356 nan 4.420 nan 0.000 0.268 187 P C 0.334 177.284 177.300 -0.584 0.000 1.205 187 P CA 0.504 63.055 63.100 -0.914 0.000 0.771 187 P CB 0.941 32.219 31.700 -0.703 0.000 0.858 188 G N 1.039 109.577 108.800 -0.438 0.000 3.119 188 G HA2 0.203 4.164 3.960 0.001 0.000 0.206 188 G HA3 0.203 4.164 3.960 0.001 0.000 0.206 188 G C 0.998 175.695 174.900 -0.338 0.000 1.313 188 G CA -0.471 44.450 45.100 -0.298 0.000 1.010 188 G HN 0.163 nan 8.290 nan 0.000 0.578 189 R N -1.100 119.366 120.500 -0.057 0.000 2.117 189 R HA -0.090 4.251 4.340 0.001 0.000 0.243 189 R C 2.333 178.677 176.300 0.073 0.000 1.143 189 R CA 1.898 58.024 56.100 0.044 0.000 0.968 189 R CB -1.367 28.982 30.300 0.081 0.000 0.863 189 R HN 0.527 nan 8.270 nan 0.000 0.444 190 F N 1.458 121.392 119.950 -0.027 0.000 2.069 190 F HA -0.226 4.302 4.527 0.001 0.000 0.298 190 F C 2.424 178.242 175.800 0.031 0.000 1.113 190 F CA 1.985 60.000 58.000 0.025 0.000 1.214 190 F CB -0.623 38.408 39.000 0.051 0.000 0.978 190 F HN 0.089 nan 8.300 nan 0.000 0.474 191 S N -0.761 114.927 115.700 -0.020 0.000 2.368 191 S HA -0.214 4.256 4.470 0.001 0.000 0.224 191 S C 1.741 176.293 174.600 -0.081 0.000 1.029 191 S CA 1.551 59.685 58.200 -0.111 0.000 0.988 191 S CB -0.841 62.322 63.200 -0.061 0.000 0.838 191 S HN 0.615 nan 8.310 nan 0.000 0.462 192 H N 0.686 119.730 119.070 -0.043 0.000 2.389 192 H HA 0.044 4.600 4.556 0.001 0.000 0.299 192 H C 2.418 177.716 175.328 -0.049 0.000 1.081 192 H CA 1.105 57.127 56.048 -0.043 0.000 1.345 192 H CB -0.008 29.738 29.762 -0.028 0.000 1.393 192 H HN 0.258 nan 8.280 nan 0.000 0.520 193 S N 0.754 116.485 115.700 0.052 0.000 2.368 193 S HA -0.112 4.359 4.470 0.001 0.000 0.225 193 S C 2.101 176.681 174.600 -0.033 0.000 1.030 193 S CA 0.677 58.881 58.200 0.007 0.000 0.999 193 S CB -0.068 63.130 63.200 -0.003 0.000 0.844 193 S HN 0.218 nan 8.310 nan 0.000 0.459 194 L N 1.980 123.127 121.223 -0.125 0.000 2.017 194 L HA -0.104 4.236 4.340 0.001 0.000 0.208 194 L C 2.597 179.441 176.870 -0.042 0.000 1.073 194 L CA 1.945 56.711 54.840 -0.124 0.000 0.745 194 L CB -1.398 40.502 42.059 -0.264 0.000 0.894 194 L HN 0.421 nan 8.230 nan 0.000 0.432 195 R N -0.231 120.257 120.500 -0.021 0.000 2.115 195 R HA -0.113 4.227 4.340 0.001 0.000 0.230 195 R C 1.569 177.890 176.300 0.034 0.000 1.111 195 R CA 1.433 57.545 56.100 0.021 0.000 0.976 195 R CB -0.881 29.444 30.300 0.041 0.000 0.870 195 R HN 0.207 nan 8.270 nan 0.000 0.445 196 D N 1.035 121.452 120.400 0.027 0.000 2.178 196 D HA -0.057 4.583 4.640 0.001 0.000 0.201 196 D C 1.859 178.175 176.300 0.025 0.000 0.980 196 D CA 1.657 55.668 54.000 0.018 0.000 0.842 196 D CB -0.265 40.541 40.800 0.010 0.000 0.948 196 D HN 0.442 nan 8.370 nan 0.000 0.472 197 A N 0.674 123.519 122.820 0.041 0.000 1.877 197 A HA -0.117 4.203 4.320 0.001 0.000 0.216 197 A C 2.341 180.010 177.584 0.142 0.000 1.186 197 A CA 0.909 52.993 52.037 0.077 0.000 0.620 197 A CB -0.732 18.312 19.000 0.074 0.000 0.822 197 A HN 0.214 nan 8.150 nan 0.000 0.443 198 L N -0.728 120.568 121.223 0.122 0.000 2.141 198 L HA -0.060 4.281 4.340 0.001 0.000 0.209 198 L C 2.708 179.670 176.870 0.154 0.000 1.094 198 L CA 0.874 55.819 54.840 0.175 0.000 0.763 198 L CB -0.734 41.415 42.059 0.149 0.000 0.908 198 L HN 0.474 nan 8.230 nan 0.000 0.437 199 G N -0.938 107.912 108.800 0.085 0.000 2.498 199 G HA2 -0.195 3.766 3.960 0.001 0.000 0.219 199 G HA3 -0.195 3.766 3.960 0.001 0.000 0.219 199 G C 1.484 176.352 174.900 -0.053 0.000 1.119 199 G CA 0.100 45.221 45.100 0.035 0.000 0.766 199 G HN 0.287 nan 8.290 nan 0.000 0.552 200 Q N -0.699 119.038 119.800 -0.105 0.000 2.369 200 Q HA -0.017 4.324 4.340 0.001 0.000 0.206 200 Q C 1.449 177.103 176.000 -0.576 0.000 0.963 200 Q CA 0.876 56.491 55.803 -0.313 0.000 0.894 200 Q CB -0.046 28.464 28.738 -0.380 0.000 0.965 200 Q HN 0.755 nan 8.270 nan 0.000 0.475 201 Y N -1.970 118.102 120.300 -0.379 0.000 2.607 201 Y HA 0.146 4.697 4.550 0.001 0.000 0.276 201 Y C 0.317 175.671 175.900 -0.911 0.000 1.117 201 Y CA -0.107 57.531 58.100 -0.770 0.000 1.273 201 Y CB 0.788 38.511 38.460 -1.228 0.000 1.282 201 Y HN -0.121 nan 8.280 nan 0.000 0.514 202 F N -0.213 119.816 119.950 0.132 0.000 2.576 202 F HA 0.547 5.074 4.527 0.001 0.000 0.313 202 F C -2.673 173.154 175.800 0.045 0.000 1.078 202 F CA -3.773 54.271 58.000 0.074 0.000 0.921 202 F CB 0.771 39.812 39.000 0.068 0.000 1.232 202 F HN -0.317 nan 8.300 nan 0.000 0.459 203 P HA 0.101 nan 4.420 nan 0.000 0.269 203 P C -0.414 176.963 177.300 0.129 0.000 1.215 203 P CA -0.148 63.023 63.100 0.118 0.000 0.780 203 P CB 0.449 32.201 31.700 0.087 0.000 0.898 204 I N 1.175 121.796 120.570 0.084 0.000 2.441 204 I HA 0.172 4.343 4.170 0.001 0.000 0.287 204 I C 1.022 177.175 176.117 0.061 0.000 1.049 204 I CA -1.039 60.309 61.300 0.081 0.000 1.381 204 I CB -0.176 37.852 38.000 0.047 0.000 1.409 204 I HN 0.395 nan 8.210 nan 0.000 0.523 205 A N 5.556 128.421 122.820 0.075 0.000 2.565 205 A HA 0.361 4.682 4.320 0.001 0.000 0.237 205 A C 0.768 178.340 177.584 -0.019 0.000 1.053 205 A CA 0.039 52.087 52.037 0.020 0.000 0.755 205 A CB -0.076 18.910 19.000 -0.023 0.000 0.980 205 A HN 0.933 nan 8.150 nan 0.000 0.506 206 A N 2.814 125.615 122.820 -0.032 0.000 2.406 206 A HA 0.432 4.753 4.320 0.001 0.000 0.243 206 A C 0.090 177.635 177.584 -0.066 0.000 1.082 206 A CA -0.325 51.688 52.037 -0.039 0.000 0.786 206 A CB -0.048 18.932 19.000 -0.033 0.000 1.029 206 A HN 0.843 nan 8.150 nan 0.000 0.495 207 D N -0.135 120.230 120.400 -0.058 0.000 2.414 207 D HA 0.509 5.150 4.640 0.001 0.000 0.242 207 D C 0.732 176.987 176.300 -0.075 0.000 1.129 207 D CA 1.797 55.755 54.000 -0.070 0.000 0.885 207 D CB 1.059 41.828 40.800 -0.051 0.000 1.198 207 D HN 0.937 nan 8.370 nan 0.000 0.437 208 G N 1.091 109.835 108.800 -0.094 0.000 2.399 208 G HA2 0.212 4.173 3.960 0.001 0.000 0.256 208 G HA3 0.212 4.173 3.960 0.001 0.000 0.256 208 G C -1.709 173.121 174.900 -0.116 0.000 1.236 208 G CA -0.708 44.339 45.100 -0.089 0.000 0.914 208 G HN 0.356 nan 8.290 nan 0.000 0.482 209 D N 0.451 120.783 120.400 -0.113 0.000 2.248 209 D HA 0.575 5.216 4.640 0.001 0.000 0.246 209 D C -0.039 176.164 176.300 -0.162 0.000 1.027 209 D CA -0.077 53.847 54.000 -0.125 0.000 0.853 209 D CB 1.993 42.746 40.800 -0.078 0.000 1.243 209 D HN 0.878 nan 8.370 nan 0.000 0.462 210 V N -1.037 118.752 119.914 -0.208 0.000 2.483 210 V HA 0.406 4.526 4.120 0.001 0.000 0.297 210 V C -0.743 175.288 176.094 -0.106 0.000 1.027 210 V CA -1.391 60.780 62.300 -0.215 0.000 0.855 210 V CB 1.195 32.747 31.823 -0.450 0.000 0.995 210 V HN 0.656 nan 8.190 nan 0.000 0.424 211 D N 3.022 123.400 120.400 -0.036 0.000 2.829 211 D HA -0.287 4.353 4.640 0.001 0.000 0.219 211 D C 0.529 176.825 176.300 -0.007 0.000 1.239 211 D CA 1.303 55.309 54.000 0.010 0.000 0.685 211 D CB -1.921 38.918 40.800 0.065 0.000 0.950 211 D HN 1.018 nan 8.370 nan 0.000 0.398 212 N N -2.645 116.040 118.700 -0.026 0.000 2.753 212 N HA -0.210 4.531 4.740 0.001 0.000 0.251 212 N C -0.699 174.776 175.510 -0.059 0.000 1.097 212 N CA 1.196 54.233 53.050 -0.022 0.000 0.786 212 N CB -1.853 36.646 38.487 0.020 0.000 1.137 212 N HN 0.615 nan 8.380 nan 0.000 0.566 213 C N 1.541 120.766 119.300 -0.125 0.000 2.379 213 C HA 0.445 4.906 4.460 0.001 0.000 0.323 213 C C -1.924 172.972 174.990 -0.157 0.000 1.262 213 C CA -1.401 57.503 59.018 -0.189 0.000 1.581 213 C CB 1.899 29.443 27.740 -0.327 0.000 2.221 213 C HN 0.133 nan 8.230 nan 0.000 0.497 214 P HA 0.126 nan 4.420 nan 0.000 0.276 214 P C -0.537 176.681 177.300 -0.136 0.000 1.243 214 P CA 0.342 63.383 63.100 -0.098 0.000 0.768 214 P CB 0.955 32.629 31.700 -0.042 0.000 0.856 215 V N 6.118 125.928 119.914 -0.173 0.000 2.394 215 V HA 0.439 4.560 4.120 0.001 0.000 0.282 215 V C -0.305 175.721 176.094 -0.113 0.000 1.031 215 V CA -0.560 61.624 62.300 -0.192 0.000 0.881 215 V CB 0.599 32.225 31.823 -0.327 0.000 0.982 215 V HN 0.411 nan 8.190 nan 0.000 0.451 216 R N 4.282 124.739 120.500 -0.071 0.000 2.483 216 R HA 0.429 4.769 4.340 0.001 0.000 0.303 216 R C 0.208 176.491 176.300 -0.029 0.000 0.987 216 R CA -0.348 55.726 56.100 -0.043 0.000 0.881 216 R CB 1.365 31.650 30.300 -0.025 0.000 1.177 216 R HN 0.893 nan 8.270 nan 0.000 0.451 217 S N 1.336 117.017 115.700 -0.032 0.000 3.559 217 S HA -0.228 4.243 4.470 0.001 0.000 0.369 217 S C 1.042 175.640 174.600 -0.004 0.000 0.987 217 S CA 1.339 59.523 58.200 -0.027 0.000 1.187 217 S CB -1.160 62.014 63.200 -0.042 0.000 0.914 217 S HN 1.133 nan 8.310 nan 0.000 0.480 218 G N -1.967 106.834 108.800 0.002 0.000 2.162 218 G HA2 -0.266 3.694 3.960 0.001 0.000 0.260 218 G HA3 -0.266 3.694 3.960 0.001 0.000 0.260 218 G C 0.031 174.968 174.900 0.062 0.000 0.976 218 G CA 0.105 45.233 45.100 0.048 0.000 0.655 218 G HN 1.324 nan 8.290 nan 0.000 0.533 219 V N 1.273 121.199 119.914 0.020 0.000 2.531 219 V HA 0.592 4.713 4.120 0.001 0.000 0.301 219 V C 0.321 176.397 176.094 -0.031 0.000 1.034 219 V CA -0.841 61.468 62.300 0.016 0.000 0.865 219 V CB 1.951 33.796 31.823 0.038 0.000 0.995 219 V HN 0.271 nan 8.190 nan 0.000 0.424 220 I N 5.251 125.762 120.570 -0.098 0.000 2.306 220 I HA 0.357 4.527 4.170 0.001 0.000 0.288 220 I C -0.829 175.276 176.117 -0.021 0.000 1.036 220 I CA -0.197 61.012 61.300 -0.151 0.000 1.221 220 I CB 0.833 38.547 38.000 -0.478 0.000 1.385 220 I HN 0.485 nan 8.210 nan 0.000 0.472 221 F N 7.065 126.934 119.950 -0.135 0.000 2.415 221 F HA 0.386 4.913 4.527 0.001 0.000 0.348 221 F C 0.807 176.504 175.800 -0.172 0.000 1.119 221 F CA -0.678 57.229 58.000 -0.155 0.000 1.069 221 F CB 0.558 39.515 39.000 -0.071 0.000 1.124 221 F HN 0.468 nan 8.300 nan 0.000 0.472 222 N N 3.327 121.471 118.700 -0.925 0.000 2.714 222 N HA -0.317 4.423 4.740 0.001 0.000 0.252 222 N C -0.979 174.287 175.510 -0.406 0.000 1.014 222 N CA 0.859 53.429 53.050 -0.801 0.000 0.735 222 N CB -1.867 36.251 38.487 -0.615 0.000 0.924 222 N HN 0.728 nan 8.380 nan 0.000 0.540 223 H N -0.054 118.714 119.070 -0.503 0.000 2.820 223 H HA 0.393 4.949 4.556 0.001 0.000 0.278 223 H C -0.617 174.679 175.328 -0.053 0.000 1.142 223 H CA -0.295 55.673 56.048 -0.132 0.000 1.346 223 H CB -0.134 29.636 29.762 0.014 0.000 1.438 223 H HN 0.068 nan 8.280 nan 0.000 0.473 224 F N 5.066 124.898 119.950 -0.196 0.000 2.411 224 F HA 0.222 4.749 4.527 0.001 0.000 0.350 224 F C 0.352 175.981 175.800 -0.286 0.000 1.114 224 F CA -0.205 57.736 58.000 -0.099 0.000 1.135 224 F CB 0.909 39.889 39.000 -0.033 0.000 1.120 224 F HN 0.712 nan 8.300 nan 0.000 0.495 225 D N -0.831 119.565 120.400 -0.007 0.000 3.224 225 D HA 0.217 4.858 4.640 0.001 0.000 0.268 225 D C 0.330 176.654 176.300 0.039 0.000 1.310 225 D CA -0.319 53.680 54.000 -0.001 0.000 1.035 225 D CB 0.067 40.880 40.800 0.022 0.000 1.293 225 D HN 0.255 nan 8.370 nan 0.000 0.630 226 T N -2.229 112.329 114.554 0.007 0.000 3.214 226 T HA 0.344 4.695 4.350 0.001 0.000 0.264 226 T C 0.472 175.184 174.700 0.020 0.000 1.012 226 T CA -0.115 61.922 62.100 -0.105 0.000 0.901 226 T CB -1.056 67.618 68.868 -0.323 0.000 1.070 226 T HN 0.500 nan 8.240 nan 0.000 0.561 227 S N 0.228 115.947 115.700 0.031 0.000 2.614 227 S HA 0.411 4.881 4.470 0.001 0.000 0.265 227 S C 0.776 175.315 174.600 -0.102 0.000 1.303 227 S CA -0.829 57.369 58.200 -0.003 0.000 1.000 227 S CB 0.416 63.538 63.200 -0.130 0.000 0.935 227 S HN 0.176 nan 8.310 nan 0.000 0.551 228 F N 2.357 121.935 119.950 -0.621 0.000 2.134 228 F HA -0.098 4.430 4.527 0.001 0.000 0.299 228 F C 2.602 178.151 175.800 -0.418 0.000 1.097 228 F CA 2.147 59.589 58.000 -0.930 0.000 1.264 228 F CB -0.507 37.850 39.000 -1.071 0.000 1.001 228 F HN 0.849 nan 8.300 nan 0.000 0.479 229 E N -0.510 119.475 120.200 -0.359 0.000 2.110 229 E HA -0.163 4.187 4.350 0.001 0.000 0.193 229 E C 2.181 178.472 176.600 -0.515 0.000 0.988 229 E CA 1.537 57.707 56.400 -0.384 0.000 0.804 229 E CB -1.085 28.502 29.700 -0.189 0.000 0.745 229 E HN 0.378 nan 8.360 nan 0.000 0.458 230 S N 0.794 116.261 115.700 -0.389 0.000 2.356 230 S HA -0.091 4.380 4.470 0.001 0.000 0.223 230 S C 1.505 175.993 174.600 -0.187 0.000 1.032 230 S CA 1.198 59.185 58.200 -0.354 0.000 1.005 230 S CB -0.600 62.580 63.200 -0.033 0.000 0.867 230 S HN 0.401 nan 8.310 nan 0.000 0.449 231 F N 2.353 122.134 119.950 -0.282 0.000 2.091 231 F HA -0.128 4.400 4.527 0.001 0.000 0.299 231 F C 1.799 177.417 175.800 -0.304 0.000 1.103 231 F CA 1.428 59.289 58.000 -0.232 0.000 1.228 231 F CB -0.385 38.492 39.000 -0.206 0.000 0.984 231 F HN 0.103 nan 8.300 nan 0.000 0.477 232 L N -0.740 120.194 121.223 -0.481 0.000 2.093 232 L HA -0.172 4.169 4.340 0.001 0.000 0.208 232 L C 2.326 178.928 176.870 -0.447 0.000 1.085 232 L CA 0.754 55.263 54.840 -0.553 0.000 0.755 232 L CB -0.683 41.034 42.059 -0.571 0.000 0.904 232 L HN 0.059 nan 8.230 nan 0.000 0.435 233 V N -0.252 119.399 119.914 -0.439 0.000 2.358 233 V HA -0.228 3.892 4.120 0.001 0.000 0.246 233 V C 2.565 178.522 176.094 -0.229 0.000 1.047 233 V CA 1.563 63.654 62.300 -0.347 0.000 1.035 233 V CB -0.582 30.898 31.823 -0.572 0.000 0.658 233 V HN 0.401 nan 8.190 nan 0.000 0.452 234 R N 0.159 120.525 120.500 -0.223 0.000 2.120 234 R HA -0.111 4.230 4.340 0.001 0.000 0.234 234 R C 2.314 178.436 176.300 -0.297 0.000 1.123 234 R CA 1.594 57.547 56.100 -0.245 0.000 0.975 234 R CB -0.413 29.748 30.300 -0.231 0.000 0.866 234 R HN 0.442 nan 8.270 nan 0.000 0.446 235 S N -0.947 114.497 115.700 -0.427 0.000 2.555 235 S HA 0.056 4.527 4.470 0.001 0.000 0.230 235 S C 1.209 175.643 174.600 -0.278 0.000 0.978 235 S CA 0.882 58.828 58.200 -0.423 0.000 0.934 235 S CB 0.736 63.542 63.200 -0.657 0.000 0.766 235 S HN 0.697 nan 8.310 nan 0.000 0.533 236 G N 0.559 109.219 108.800 -0.234 0.000 2.227 236 G HA2 -0.044 3.916 3.960 0.001 0.000 0.168 236 G HA3 -0.044 3.916 3.960 0.001 0.000 0.168 236 G C 0.132 174.940 174.900 -0.154 0.000 1.006 236 G CA -0.362 44.637 45.100 -0.168 0.000 0.684 236 G HN 0.727 nan 8.290 nan 0.000 0.489 237 A N 0.746 123.456 122.820 -0.184 0.000 2.548 237 A HA 0.552 4.872 4.320 0.001 0.000 0.247 237 A C 1.427 178.936 177.584 -0.126 0.000 1.067 237 A CA 1.361 53.308 52.037 -0.150 0.000 0.757 237 A CB 0.109 19.006 19.000 -0.170 0.000 0.996 237 A HN 0.647 nan 8.150 nan 0.000 0.504 238 R N 1.627 122.059 120.500 -0.113 0.000 2.083 238 R HA -0.076 4.265 4.340 0.001 0.000 0.237 238 R C 0.638 176.853 176.300 -0.141 0.000 1.137 238 R CA 2.218 58.248 56.100 -0.117 0.000 0.951 238 R CB -0.263 29.965 30.300 -0.121 0.000 0.851 238 R HN 0.918 nan 8.270 nan 0.000 0.434 239 V N -4.118 115.677 119.914 -0.198 0.000 3.130 239 V HA 0.877 4.997 4.120 0.001 0.000 0.310 239 V C -0.506 175.541 176.094 -0.079 0.000 1.158 239 V CA -0.549 61.585 62.300 -0.277 0.000 1.029 239 V CB 1.788 33.067 31.823 -0.907 0.000 1.057 239 V HN 0.189 nan 8.190 nan 0.000 0.436 240 G N -0.961 107.928 108.800 0.148 0.000 2.706 240 G HA2 0.651 4.612 3.960 0.001 0.000 0.297 240 G HA3 0.651 4.612 3.960 0.001 0.000 0.297 240 G C -1.535 173.716 174.900 0.586 0.000 1.403 240 G CA -0.241 45.063 45.100 0.340 0.000 0.954 240 G HN 1.452 nan 8.290 nan 0.000 0.500 241 C N 0.809 120.352 119.300 0.405 0.000 2.783 241 C HA 0.749 5.210 4.460 0.001 0.000 0.312 241 C C -0.432 174.616 174.990 0.097 0.000 1.182 241 C CA -0.656 58.518 59.018 0.260 0.000 1.432 241 C CB 0.509 28.337 27.740 0.147 0.000 1.933 241 C HN 1.033 nan 8.230 nan 0.000 0.473 242 C N 6.223 125.574 119.300 0.084 0.000 2.335 242 C HA 0.739 5.199 4.460 0.001 0.000 0.318 242 C C 0.484 175.481 174.990 0.011 0.000 1.150 242 C CA -0.211 58.797 59.018 -0.017 0.000 1.466 242 C CB -0.736 26.894 27.740 -0.184 0.000 2.024 242 C HN 1.053 nan 8.230 nan 0.000 0.429 243 S N 4.796 120.479 115.700 -0.028 0.000 2.580 243 S HA 0.546 5.017 4.470 0.001 0.000 0.274 243 S C -0.508 174.035 174.600 -0.095 0.000 1.329 243 S CA -0.200 57.959 58.200 -0.068 0.000 1.036 243 S CB 1.025 64.189 63.200 -0.061 0.000 0.919 243 S HN 0.782 nan 8.310 nan 0.000 0.515 244 E N 2.391 122.437 120.200 -0.257 0.000 2.437 244 E HA 0.240 4.590 4.350 0.001 0.000 0.238 244 E C -0.449 175.976 176.600 -0.292 0.000 0.969 244 E CA -0.409 55.772 56.400 -0.364 0.000 0.759 244 E CB 1.378 30.489 29.700 -0.982 0.000 1.283 244 E HN 0.850 nan 8.360 nan 0.000 0.416 245 T N 0.050 114.503 114.554 -0.169 0.000 2.910 245 T HA 0.461 4.811 4.350 0.001 0.000 0.293 245 T C -2.423 172.092 174.700 -0.307 0.000 1.015 245 T CA -1.978 60.002 62.100 -0.200 0.000 1.094 245 T CB 1.165 69.960 68.868 -0.123 0.000 0.968 245 T HN -0.010 nan 8.240 nan 0.000 0.521 246 P HA 0.287 nan 4.420 nan 0.000 0.286 246 P C 1.004 178.077 177.300 -0.379 0.000 1.269 246 P CA -0.386 62.491 63.100 -0.373 0.000 0.787 246 P CB 0.792 32.239 31.700 -0.421 0.000 0.920 247 G N 2.676 111.330 108.800 -0.243 0.000 2.534 247 G HA2 -0.181 3.779 3.960 0.001 0.000 0.217 247 G HA3 -0.181 3.779 3.960 0.001 0.000 0.217 247 G C 0.747 175.584 174.900 -0.104 0.000 1.128 247 G CA 0.231 45.185 45.100 -0.243 0.000 0.784 247 G HN 0.547 nan 8.290 nan 0.000 0.542 248 Q N 0.394 120.156 119.800 -0.063 0.000 2.294 248 Q HA 0.202 4.543 4.340 0.001 0.000 0.256 248 Q C -0.110 175.870 176.000 -0.033 0.000 0.907 248 Q CA 0.198 56.013 55.803 0.021 0.000 0.954 248 Q CB 0.197 28.960 28.738 0.042 0.000 1.102 248 Q HN 0.360 nan 8.270 nan 0.000 0.429 249 Q N 0.109 119.837 119.800 -0.119 0.000 2.528 249 Q HA 0.474 4.815 4.340 0.001 0.000 0.289 249 Q C -2.611 173.339 176.000 -0.084 0.000 1.091 249 Q CA -2.284 53.469 55.803 -0.084 0.000 0.797 249 Q CB 1.458 30.067 28.738 -0.214 0.000 1.466 249 Q HN 0.015 nan 8.270 nan 0.000 0.436 250 P HA 0.017 nan 4.420 nan 0.000 0.268 250 P C 0.735 177.969 177.300 -0.111 0.000 1.204 250 P CA -0.175 62.916 63.100 -0.015 0.000 0.768 250 P CB 0.518 32.243 31.700 0.043 0.000 0.842 251 L N 3.353 124.461 121.223 -0.191 0.000 2.043 251 L HA -0.228 4.112 4.340 0.001 0.000 0.212 251 L C 1.407 178.203 176.870 -0.124 0.000 1.075 251 L CA 2.148 56.828 54.840 -0.265 0.000 0.752 251 L CB -0.909 41.037 42.059 -0.188 0.000 0.891 251 L HN 0.290 nan 8.230 nan 0.000 0.432 252 D N -1.114 119.243 120.400 -0.071 0.000 2.178 252 D HA -0.156 4.485 4.640 0.001 0.000 0.202 252 D C 2.202 178.467 176.300 -0.059 0.000 0.974 252 D CA 0.784 54.742 54.000 -0.070 0.000 0.841 252 D CB -0.055 40.698 40.800 -0.078 0.000 0.953 252 D HN 0.466 nan 8.370 nan 0.000 0.478 253 Q N 0.368 120.171 119.800 0.005 0.000 2.119 253 Q HA -0.027 4.314 4.340 0.001 0.000 0.201 253 Q C 2.255 178.284 176.000 0.048 0.000 0.972 253 Q CA 0.790 56.629 55.803 0.059 0.000 0.847 253 Q CB -0.149 28.713 28.738 0.207 0.000 0.903 253 Q HN 0.388 nan 8.270 nan 0.000 0.433 254 R N 0.148 120.720 120.500 0.120 0.000 2.075 254 R HA -0.024 4.317 4.340 0.001 0.000 0.232 254 R C 2.458 178.735 176.300 -0.038 0.000 1.126 254 R CA 0.926 57.064 56.100 0.062 0.000 0.963 254 R CB -0.377 29.844 30.300 -0.131 0.000 0.858 254 R HN 0.217 nan 8.270 nan 0.000 0.435 255 I N 1.089 121.638 120.570 -0.034 0.000 2.151 255 I HA -0.339 3.831 4.170 0.001 0.000 0.243 255 I C 2.296 178.396 176.117 -0.029 0.000 1.080 255 I CA 1.514 62.836 61.300 0.037 0.000 1.339 255 I CB -0.310 37.750 38.000 0.099 0.000 1.039 255 I HN 0.156 nan 8.210 nan 0.000 0.409 256 L N 0.306 121.422 121.223 -0.179 0.000 2.017 256 L HA -0.221 4.119 4.340 0.001 0.000 0.208 256 L C 2.844 179.425 176.870 -0.481 0.000 1.073 256 L CA 1.425 56.116 54.840 -0.247 0.000 0.745 256 L CB -0.787 41.119 42.059 -0.254 0.000 0.894 256 L HN 0.261 nan 8.230 nan 0.000 0.432 257 A N -0.071 122.238 122.820 -0.852 0.000 1.933 257 A HA -0.210 4.111 4.320 0.001 0.000 0.218 257 A C 2.111 179.582 177.584 -0.189 0.000 1.175 257 A CA 1.756 53.352 52.037 -0.735 0.000 0.628 257 A CB -0.594 18.137 19.000 -0.449 0.000 0.814 257 A HN 0.460 nan 8.150 nan 0.000 0.444 258 N N 0.275 118.920 118.700 -0.091 0.000 2.058 258 N HA -0.149 4.592 4.740 0.001 0.000 0.191 258 N C 2.053 177.569 175.510 0.010 0.000 1.037 258 N CA 1.548 54.587 53.050 -0.018 0.000 0.848 258 N CB -0.392 38.103 38.487 0.014 0.000 1.021 258 N HN 0.453 nan 8.380 nan 0.000 0.422 259 A N 1.282 124.161 122.820 0.098 0.000 1.940 259 A HA -0.050 4.270 4.320 0.001 0.000 0.219 259 A C 2.392 180.088 177.584 0.188 0.000 1.176 259 A CA 1.951 54.117 52.037 0.216 0.000 0.631 259 A CB -0.739 18.501 19.000 0.400 0.000 0.814 259 A HN 0.367 nan 8.150 nan 0.000 0.446 260 A N -0.064 122.834 122.820 0.130 0.000 1.902 260 A HA 0.325 4.646 4.320 0.001 0.000 0.217 260 A C 1.775 179.425 177.584 0.111 0.000 1.181 260 A CA 1.452 53.582 52.037 0.156 0.000 0.623 260 A CB -1.122 18.011 19.000 0.221 0.000 0.818 260 A HN 1.125 nan 8.150 nan 0.000 0.443 264 T N 1.719 116.369 114.554 0.159 0.000 2.708 264 T HA -0.056 4.294 4.350 0.001 0.000 0.266 264 T C 1.622 176.419 174.700 0.161 0.000 1.037 264 T CA 1.285 63.461 62.100 0.127 0.000 1.146 264 T CB -0.365 68.553 68.868 0.083 0.000 0.865 264 T HN 0.210 nan 8.240 nan 0.000 0.435 265 F N 2.040 122.003 119.950 0.022 0.000 2.065 265 F HA -0.177 4.351 4.527 0.001 0.000 0.298 265 F C 2.207 178.082 175.800 0.124 0.000 1.112 265 F CA 1.126 59.170 58.000 0.073 0.000 1.212 265 F CB -0.657 38.365 39.000 0.037 0.000 0.975 265 F HN -0.065 nan 8.300 nan 0.000 0.476 266 V N 0.410 120.402 119.914 0.130 0.000 2.453 266 V HA -0.214 3.907 4.120 0.001 0.000 0.247 266 V C 1.151 177.262 176.094 0.029 0.000 1.048 266 V CA 1.118 63.440 62.300 0.037 0.000 1.049 266 V CB -1.008 30.951 31.823 0.227 0.000 0.672 266 V HN 0.245 nan 8.190 nan 0.000 0.457 270 A N 1.492 124.277 122.820 -0.058 0.000 3.410 270 A HA 0.610 4.931 4.320 0.001 0.000 0.276 270 A C -2.645 174.938 177.584 -0.001 0.000 0.995 270 A CA -0.791 51.232 52.037 -0.023 0.000 0.934 270 A CB 0.044 19.039 19.000 -0.009 0.000 1.191 270 A HN -0.077 nan 8.150 nan 0.000 0.511 271 P HA 0.384 nan 4.420 nan 0.000 0.277 271 P C -0.010 177.294 177.300 0.006 0.000 1.276 271 P CA 0.435 63.540 63.100 0.008 0.000 0.788 271 P CB 0.746 32.452 31.700 0.011 0.000 1.114 272 E N 0.000 120.203 120.200 0.006 0.000 2.725 272 E HA 0.000 4.351 4.350 0.001 0.000 0.291 272 E CA 0.000 56.401 56.400 0.002 0.000 0.976 272 E CB 0.000 29.702 29.700 0.003 0.000 0.812 272 E HN 0.000 nan 8.360 nan 0.000 0.440