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 1wur_1_C DATA FIRST_RESID 32 DATA SEQUENCE EVDLERLQAL AAEWLQVIGE DPGREGLLKT PERVAKAWAF LTRGYRQRLE DATA SEQUENCE EVVGGAVFPA EGSEMVVVKG VEFYSMCEHH LLPFFGKVHI GYIPDGKILG DATA SEQUENCE LSKFARIVDM FARRLQVQER LAVQIAEAIQ EVLEPQGVGV VVEGVHLCMM DATA SEQUENCE MRGVEKQHSR TVTSAMLGVF RENQKTREEF LSHLR 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.606 176.600 0.011 0.000 1.382 32 E CA 0.000 56.405 56.400 0.009 0.000 0.976 32 E CB 0.000 29.709 29.700 0.014 0.000 0.812 33 V N 4.197 124.124 119.914 0.022 0.000 2.470 33 V HA 0.110 4.234 4.120 0.007 0.000 0.276 33 V C 0.003 176.110 176.094 0.022 0.000 1.040 33 V CA -0.049 62.267 62.300 0.027 0.000 1.008 33 V CB 0.675 32.529 31.823 0.051 0.000 0.990 33 V HN 0.310 nan 8.190 nan 0.000 0.477 34 D N 4.703 125.111 120.400 0.012 0.000 2.416 34 D HA 0.137 4.780 4.640 0.007 0.000 0.240 34 D C 1.061 177.368 176.300 0.013 0.000 1.250 34 D CA 0.149 54.155 54.000 0.009 0.000 0.967 34 D CB 0.609 41.410 40.800 0.001 0.000 1.059 34 D HN 0.476 nan 8.370 nan 0.000 0.512 35 L N 2.639 123.874 121.223 0.020 0.000 2.079 35 L HA -0.158 4.186 4.340 0.007 0.000 0.210 35 L C 2.176 179.056 176.870 0.016 0.000 1.081 35 L CA 0.836 55.691 54.840 0.025 0.000 0.752 35 L CB -0.225 41.851 42.059 0.029 0.000 0.896 35 L HN 0.344 nan 8.230 nan 0.000 0.433 36 E N 0.148 120.356 120.200 0.012 0.000 2.085 36 E HA -0.254 4.100 4.350 0.007 0.000 0.194 36 E C 2.182 178.786 176.600 0.006 0.000 0.994 36 E CA 1.160 57.566 56.400 0.009 0.000 0.801 36 E CB -0.291 29.414 29.700 0.008 0.000 0.743 36 E HN 0.419 nan 8.360 nan 0.000 0.453 37 R N 0.575 121.076 120.500 0.002 0.000 2.096 37 R HA -0.046 4.298 4.340 0.007 0.000 0.235 37 R C 2.581 178.874 176.300 -0.011 0.000 1.127 37 R CA 0.745 56.843 56.100 -0.003 0.000 0.968 37 R CB -0.162 30.133 30.300 -0.007 0.000 0.861 37 R HN 0.130 nan 8.270 nan 0.000 0.440 38 L N 0.346 121.560 121.223 -0.015 0.000 2.056 38 L HA -0.196 4.148 4.340 0.007 0.000 0.207 38 L C 2.565 179.422 176.870 -0.022 0.000 1.078 38 L CA 1.445 56.264 54.840 -0.036 0.000 0.749 38 L CB -0.454 41.589 42.059 -0.026 0.000 0.901 38 L HN 0.336 nan 8.230 nan 0.000 0.433 39 Q N -0.225 119.575 119.800 0.001 0.000 2.084 39 Q HA -0.211 4.133 4.340 0.007 0.000 0.202 39 Q C 2.443 178.454 176.000 0.018 0.000 0.978 39 Q CA 1.702 57.512 55.803 0.012 0.000 0.844 39 Q CB -0.278 28.469 28.738 0.017 0.000 0.898 39 Q HN 0.564 nan 8.270 nan 0.000 0.426 40 A N 0.872 123.701 122.820 0.015 0.000 1.902 40 A HA -0.156 4.168 4.320 0.007 0.000 0.217 40 A C 2.076 179.680 177.584 0.034 0.000 1.181 40 A CA 1.106 53.156 52.037 0.022 0.000 0.623 40 A CB -0.659 18.351 19.000 0.016 0.000 0.818 40 A HN 0.279 nan 8.150 nan 0.000 0.443 41 L N -0.896 120.341 121.223 0.023 0.000 2.056 41 L HA -0.176 4.168 4.340 0.007 0.000 0.207 41 L C 3.077 179.999 176.870 0.086 0.000 1.078 41 L CA 1.062 55.927 54.840 0.043 0.000 0.749 41 L CB -0.554 41.499 42.059 -0.011 0.000 0.901 41 L HN 0.438 nan 8.230 nan 0.000 0.433 42 A N -0.028 122.813 122.820 0.035 0.000 1.930 42 A HA -0.100 4.224 4.320 0.007 0.000 0.217 42 A C 2.524 180.189 177.584 0.134 0.000 1.175 42 A CA 1.528 53.601 52.037 0.060 0.000 0.627 42 A CB -0.567 18.434 19.000 0.001 0.000 0.815 42 A HN 0.390 nan 8.150 nan 0.000 0.443 43 A N -0.371 122.503 122.820 0.091 0.000 1.898 43 A HA -0.167 4.157 4.320 0.007 0.000 0.216 43 A C 2.013 179.654 177.584 0.094 0.000 1.181 43 A CA 1.739 53.825 52.037 0.082 0.000 0.620 43 A CB -0.470 18.561 19.000 0.051 0.000 0.819 43 A HN 0.639 nan 8.150 nan 0.000 0.442 44 E N -1.343 118.918 120.200 0.102 0.000 2.152 44 E HA -0.169 4.184 4.350 0.007 0.000 0.192 44 E C 1.820 178.483 176.600 0.105 0.000 0.983 44 E CA 0.620 57.069 56.400 0.082 0.000 0.818 44 E CB -0.213 29.530 29.700 0.071 0.000 0.758 44 E HN 0.809 nan 8.360 nan 0.000 0.467 45 W N 1.142 122.434 121.300 -0.013 0.000 2.358 45 W HA -0.184 4.480 4.660 0.006 0.000 0.303 45 W C 1.583 178.102 176.519 0.000 0.000 1.208 45 W CA 1.000 58.338 57.345 -0.011 0.000 1.274 45 W CB -0.206 29.242 29.460 -0.020 0.000 1.138 45 W HN 0.137 nan 8.180 nan 0.000 0.515 46 L N 0.617 121.971 121.223 0.217 0.000 2.046 46 L HA -0.308 4.036 4.340 0.007 0.000 0.208 46 L C 2.782 179.668 176.870 0.026 0.000 1.077 46 L CA 2.141 57.057 54.840 0.126 0.000 0.747 46 L CB -0.967 41.163 42.059 0.117 0.000 0.896 46 L HN 0.095 nan 8.230 nan 0.000 0.432 47 Q N -0.545 119.260 119.800 0.008 0.000 2.123 47 Q HA -0.109 4.235 4.340 0.007 0.000 0.199 47 Q C 2.062 178.022 176.000 -0.067 0.000 0.966 47 Q CA 1.417 57.208 55.803 -0.021 0.000 0.845 47 Q CB -0.560 28.172 28.738 -0.010 0.000 0.907 47 Q HN 0.260 nan 8.270 nan 0.000 0.439 48 V N 2.847 122.688 119.914 -0.121 0.000 2.407 48 V HA -0.242 3.882 4.120 0.007 0.000 0.248 48 V C 2.455 178.422 176.094 -0.212 0.000 1.055 48 V CA 1.914 64.103 62.300 -0.185 0.000 1.049 48 V CB -0.857 30.799 31.823 -0.280 0.000 0.662 48 V HN 0.629 nan 8.190 nan 0.000 0.455 49 I N -1.257 119.165 120.570 -0.247 0.000 3.176 49 I HA 0.301 4.475 4.170 0.007 0.000 0.275 49 I C 1.487 177.552 176.117 -0.086 0.000 1.298 49 I CA 1.125 62.312 61.300 -0.189 0.000 1.445 49 I CB -0.438 37.461 38.000 -0.169 0.000 1.075 49 I HN 0.380 nan 8.210 nan 0.000 0.482 50 G N 0.571 109.331 108.800 -0.067 0.000 2.168 50 G HA2 -0.167 3.797 3.960 0.007 0.000 0.197 50 G HA3 -0.167 3.797 3.960 0.007 0.000 0.197 50 G C -0.039 174.853 174.900 -0.013 0.000 0.997 50 G CA -0.307 44.771 45.100 -0.035 0.000 0.658 50 G HN 0.410 nan 8.290 nan 0.000 0.513 51 E N 0.208 120.406 120.200 -0.004 0.000 2.254 51 E HA 0.453 4.807 4.350 0.007 0.000 0.261 51 E C -0.921 175.687 176.600 0.013 0.000 1.051 51 E CA -0.552 55.856 56.400 0.013 0.000 0.902 51 E CB 1.313 31.033 29.700 0.034 0.000 1.168 51 E HN 0.140 nan 8.360 nan 0.000 0.423 52 D N 1.160 121.570 120.400 0.017 0.000 2.443 52 D HA 0.225 4.869 4.640 0.007 0.000 0.221 52 D C -2.004 174.309 176.300 0.022 0.000 1.097 52 D CA -2.206 51.803 54.000 0.015 0.000 0.865 52 D CB 1.237 42.044 40.800 0.012 0.000 1.034 52 D HN -0.067 nan 8.370 nan 0.000 0.511 53 P HA 0.006 nan 4.420 nan 0.000 0.221 53 P C 1.172 178.486 177.300 0.024 0.000 1.145 53 P CA 0.734 63.852 63.100 0.030 0.000 0.795 53 P CB 0.363 32.081 31.700 0.031 0.000 0.775 54 G N -1.126 107.684 108.800 0.018 0.000 2.880 54 G HA2 -0.077 3.887 3.960 0.007 0.000 0.209 54 G HA3 -0.077 3.887 3.960 0.007 0.000 0.209 54 G C 0.661 175.568 174.900 0.013 0.000 1.157 54 G CA -0.286 44.822 45.100 0.014 0.000 0.779 54 G HN 0.213 nan 8.290 nan 0.000 0.539 55 R N 0.587 121.096 120.500 0.015 0.000 2.623 55 R HA 0.095 4.439 4.340 0.007 0.000 0.271 55 R C 1.738 178.046 176.300 0.014 0.000 1.043 55 R CA 0.184 56.292 56.100 0.014 0.000 1.083 55 R CB 0.519 30.828 30.300 0.016 0.000 0.974 55 R HN 0.175 nan 8.270 nan 0.000 0.436 56 E N 3.026 123.232 120.200 0.011 0.000 2.068 56 E HA -0.207 4.147 4.350 0.007 0.000 0.207 56 E C 1.480 178.086 176.600 0.010 0.000 1.032 56 E CA 2.466 58.871 56.400 0.009 0.000 0.839 56 E CB -0.624 29.080 29.700 0.007 0.000 0.758 56 E HN 0.862 nan 8.360 nan 0.000 0.457 57 G N -0.715 108.092 108.800 0.012 0.000 2.679 57 G HA2 -0.058 3.906 3.960 0.007 0.000 0.212 57 G HA3 -0.058 3.906 3.960 0.007 0.000 0.212 57 G C 1.242 176.153 174.900 0.018 0.000 1.137 57 G CA 0.564 45.672 45.100 0.013 0.000 0.787 57 G HN 0.309 nan 8.290 nan 0.000 0.534 58 L N -0.323 120.913 121.223 0.022 0.000 2.731 58 L HA 0.335 4.679 4.340 0.007 0.000 0.240 58 L C 2.320 179.206 176.870 0.027 0.000 1.120 58 L CA -0.196 54.662 54.840 0.029 0.000 0.913 58 L CB 0.087 42.168 42.059 0.036 0.000 1.213 58 L HN 0.115 nan 8.230 nan 0.000 0.515 59 L N 0.284 121.519 121.223 0.020 0.000 2.013 59 L HA -0.256 4.088 4.340 0.007 0.000 0.212 59 L C 1.949 178.830 176.870 0.018 0.000 1.073 59 L CA 1.736 56.587 54.840 0.018 0.000 0.753 59 L CB -0.349 41.718 42.059 0.012 0.000 0.890 59 L HN 0.265 nan 8.230 nan 0.000 0.432 60 K N -1.186 119.223 120.400 0.015 0.000 2.417 60 K HA 0.061 4.385 4.320 0.007 0.000 0.196 60 K C 1.736 178.347 176.600 0.019 0.000 1.023 60 K CA 0.104 56.399 56.287 0.014 0.000 1.122 60 K CB 0.284 32.788 32.500 0.006 0.000 0.850 60 K HN 0.243 nan 8.250 nan 0.000 0.521 61 T N 2.130 116.700 114.554 0.026 0.000 2.674 61 T HA -0.091 4.263 4.350 0.007 0.000 0.265 61 T C -1.004 173.720 174.700 0.040 0.000 1.039 61 T CA 1.152 63.273 62.100 0.035 0.000 1.150 61 T CB -0.836 68.059 68.868 0.046 0.000 0.864 61 T HN 0.222 nan 8.240 nan 0.000 0.427 62 P HA -0.129 nan 4.420 nan 0.000 0.217 62 P C 1.338 178.658 177.300 0.034 0.000 1.148 62 P CA 1.297 64.420 63.100 0.038 0.000 0.828 62 P CB 0.052 31.775 31.700 0.038 0.000 0.783 63 E N 0.235 120.453 120.200 0.029 0.000 2.046 63 E HA -0.133 4.221 4.350 0.007 0.000 0.190 63 E C 2.309 178.926 176.600 0.029 0.000 0.982 63 E CA 0.624 57.039 56.400 0.025 0.000 0.800 63 E CB -0.074 29.636 29.700 0.016 0.000 0.756 63 E HN 0.083 nan 8.360 nan 0.000 0.449 64 R N 0.027 120.542 120.500 0.026 0.000 2.096 64 R HA -0.094 4.250 4.340 0.007 0.000 0.235 64 R C 2.429 178.758 176.300 0.049 0.000 1.127 64 R CA 1.293 57.405 56.100 0.020 0.000 0.968 64 R CB -0.162 30.143 30.300 0.008 0.000 0.861 64 R HN 0.130 nan 8.270 nan 0.000 0.440 65 V N 0.937 120.897 119.914 0.076 0.000 2.427 65 V HA -0.212 3.912 4.120 0.007 0.000 0.248 65 V C 2.433 178.648 176.094 0.202 0.000 1.051 65 V CA 1.855 64.245 62.300 0.150 0.000 1.048 65 V CB -0.660 31.230 31.823 0.112 0.000 0.666 65 V HN 0.384 nan 8.190 nan 0.000 0.456 66 A N 0.231 123.119 122.820 0.113 0.000 1.858 66 A HA -0.252 4.072 4.320 0.007 0.000 0.216 66 A C 2.293 179.958 177.584 0.136 0.000 1.190 66 A CA 2.109 54.210 52.037 0.106 0.000 0.617 66 A CB -0.467 18.566 19.000 0.055 0.000 0.827 66 A HN 0.540 nan 8.150 nan 0.000 0.443 67 K N -0.275 120.182 120.400 0.094 0.000 2.097 67 K HA -0.027 4.297 4.320 0.007 0.000 0.206 67 K C 2.308 178.970 176.600 0.104 0.000 1.049 67 K CA 0.996 57.332 56.287 0.081 0.000 0.933 67 K CB -0.343 32.176 32.500 0.031 0.000 0.717 67 K HN 0.450 nan 8.250 nan 0.000 0.442 68 A N 0.969 123.845 122.820 0.093 0.000 1.865 68 A HA -0.182 4.142 4.320 0.007 0.000 0.217 68 A C 1.791 179.414 177.584 0.065 0.000 1.191 68 A CA 1.379 53.444 52.037 0.045 0.000 0.623 68 A CB -1.007 17.997 19.000 0.006 0.000 0.826 68 A HN 0.442 nan 8.150 nan 0.000 0.444 69 W N -0.360 120.964 121.300 0.039 0.000 2.425 69 W HA 0.064 4.729 4.660 0.008 0.000 0.277 69 W C 2.672 179.223 176.519 0.054 0.000 1.231 69 W CA 1.227 58.593 57.345 0.036 0.000 1.248 69 W CB -0.109 29.350 29.460 -0.001 0.000 1.117 69 W HN 0.424 nan 8.180 nan 0.000 0.568 70 A N -0.626 122.344 122.820 0.250 0.000 1.898 70 A HA -0.186 4.138 4.320 0.007 0.000 0.216 70 A C 1.768 179.435 177.584 0.138 0.000 1.181 70 A CA 1.402 53.544 52.037 0.174 0.000 0.620 70 A CB -1.144 17.939 19.000 0.139 0.000 0.819 70 A HN 0.338 nan 8.150 nan 0.000 0.442 71 F N 0.581 120.525 119.950 -0.011 0.000 2.163 71 F HA -0.008 4.522 4.527 0.006 0.000 0.297 71 F C 1.712 177.453 175.800 -0.098 0.000 1.094 71 F CA 1.365 59.330 58.000 -0.059 0.000 1.290 71 F CB -0.170 38.779 39.000 -0.085 0.000 1.017 71 F HN 0.100 nan 8.300 nan 0.000 0.483 72 L N 0.007 121.177 121.223 -0.088 0.000 2.456 72 L HA -0.092 4.252 4.340 0.007 0.000 0.224 72 L C 1.547 178.282 176.870 -0.224 0.000 1.148 72 L CA 1.452 56.136 54.840 -0.261 0.000 0.825 72 L CB -0.952 40.853 42.059 -0.423 0.000 0.937 72 L HN 0.364 nan 8.230 nan 0.000 0.450 73 T N -4.536 109.964 114.554 -0.091 0.000 3.145 73 T HA 0.079 4.433 4.350 0.007 0.000 0.281 73 T C 1.596 176.281 174.700 -0.024 0.000 1.003 73 T CA -0.549 61.563 62.100 0.019 0.000 0.901 73 T CB 0.013 69.062 68.868 0.302 0.000 1.112 73 T HN 0.339 nan 8.240 nan 0.000 0.535 74 R N 1.297 121.700 120.500 -0.162 0.000 2.241 74 R HA 0.084 4.428 4.340 0.007 0.000 0.224 74 R C 2.212 178.394 176.300 -0.196 0.000 1.101 74 R CA 1.375 57.380 56.100 -0.158 0.000 0.995 74 R CB -1.118 29.034 30.300 -0.246 0.000 0.870 74 R HN 0.351 nan 8.270 nan 0.000 0.463 75 G N 0.496 109.110 108.800 -0.310 0.000 2.448 75 G HA2 -0.251 3.713 3.960 0.007 0.000 0.219 75 G HA3 -0.251 3.713 3.960 0.007 0.000 0.219 75 G C 0.643 175.346 174.900 -0.328 0.000 1.127 75 G CA 0.381 45.252 45.100 -0.382 0.000 0.766 75 G HN 0.332 nan 8.290 nan 0.000 0.552 76 Y N 0.496 120.712 120.300 -0.140 0.000 2.352 76 Y HA 0.057 4.612 4.550 0.007 0.000 0.292 76 Y C 2.822 178.664 175.900 -0.098 0.000 1.136 76 Y CA 0.872 58.912 58.100 -0.100 0.000 1.227 76 Y CB 0.024 38.456 38.460 -0.048 0.000 0.991 76 Y HN 0.099 nan 8.280 nan 0.000 0.545 77 R N -0.087 120.443 120.500 0.049 0.000 2.317 77 R HA 0.086 4.430 4.340 0.007 0.000 0.208 77 R C 0.210 176.480 176.300 -0.050 0.000 0.914 77 R CA 0.006 56.108 56.100 0.003 0.000 1.060 77 R CB 0.112 30.417 30.300 0.009 0.000 1.015 77 R HN 0.374 nan 8.270 nan 0.000 0.498 78 Q N 0.816 120.552 119.800 -0.105 0.000 2.260 78 Q HA 0.292 4.636 4.340 0.007 0.000 0.238 78 Q C -0.397 175.528 176.000 -0.125 0.000 0.948 78 Q CA -0.198 55.527 55.803 -0.130 0.000 0.895 78 Q CB 1.303 29.926 28.738 -0.191 0.000 1.218 78 Q HN 0.000 nan 8.270 nan 0.000 0.470 79 R N 1.316 121.754 120.500 -0.105 0.000 2.437 79 R HA 0.159 4.503 4.340 0.007 0.000 0.310 79 R C 0.449 176.695 176.300 -0.090 0.000 0.955 79 R CA -0.552 55.498 56.100 -0.083 0.000 0.851 79 R CB 1.124 31.390 30.300 -0.056 0.000 1.161 79 R HN 0.521 nan 8.270 nan 0.000 0.446 80 L N 2.797 123.974 121.223 -0.077 0.000 2.089 80 L HA -0.225 4.119 4.340 0.007 0.000 0.213 80 L C 1.368 178.199 176.870 -0.065 0.000 1.079 80 L CA 2.066 56.871 54.840 -0.058 0.000 0.758 80 L CB -0.155 41.903 42.059 -0.003 0.000 0.891 80 L HN 0.616 nan 8.230 nan 0.000 0.433 81 E N -0.178 119.987 120.200 -0.058 0.000 2.077 81 E HA -0.190 4.164 4.350 0.007 0.000 0.193 81 E C 2.127 178.685 176.600 -0.069 0.000 0.989 81 E CA 1.645 58.007 56.400 -0.063 0.000 0.800 81 E CB -0.221 29.449 29.700 -0.050 0.000 0.746 81 E HN 0.634 nan 8.360 nan 0.000 0.452 82 E N 0.006 120.167 120.200 -0.065 0.000 2.112 82 E HA -0.069 4.285 4.350 0.007 0.000 0.190 82 E C 2.064 178.622 176.600 -0.070 0.000 0.979 82 E CA 0.773 57.136 56.400 -0.062 0.000 0.814 82 E CB 0.079 29.746 29.700 -0.055 0.000 0.762 82 E HN 0.047 nan 8.360 nan 0.000 0.460 83 V N 1.073 120.938 119.914 -0.082 0.000 2.343 83 V HA -0.206 3.918 4.120 0.007 0.000 0.247 83 V C 2.252 178.289 176.094 -0.095 0.000 1.051 83 V CA 1.313 63.560 62.300 -0.088 0.000 1.036 83 V CB -0.182 31.578 31.823 -0.104 0.000 0.654 83 V HN 0.130 nan 8.190 nan 0.000 0.451 84 V N -0.503 119.344 119.914 -0.111 0.000 2.591 84 V HA 0.183 4.306 4.120 0.007 0.000 0.249 84 V C 1.681 177.694 176.094 -0.135 0.000 1.053 84 V CA 1.227 63.440 62.300 -0.146 0.000 1.068 84 V CB -0.987 30.735 31.823 -0.168 0.000 0.689 84 V HN 0.752 nan 8.190 nan 0.000 0.462 85 G N 0.603 109.340 108.800 -0.106 0.000 2.550 85 G HA2 -0.224 3.740 3.960 0.007 0.000 0.277 85 G HA3 -0.224 3.740 3.960 0.007 0.000 0.277 85 G C 0.776 175.606 174.900 -0.117 0.000 1.190 85 G CA 0.136 45.181 45.100 -0.092 0.000 0.971 85 G HN 1.034 nan 8.290 nan 0.000 0.559 86 G N -0.081 108.646 108.800 -0.121 0.000 3.453 86 G HA2 0.604 4.568 3.960 0.007 0.000 0.263 86 G HA3 0.604 4.568 3.960 0.007 0.000 0.263 86 G C 0.847 175.577 174.900 -0.282 0.000 1.060 86 G CA 1.204 46.211 45.100 -0.155 0.000 0.793 86 G HN 1.840 nan 8.290 nan 0.000 0.532 87 A N 1.083 123.707 122.820 -0.326 0.000 3.004 87 A HA 0.466 4.790 4.320 0.007 0.000 0.252 87 A C 0.409 177.460 177.584 -0.888 0.000 1.802 87 A CA 0.006 51.676 52.037 -0.612 0.000 1.424 87 A CB -1.026 17.816 19.000 -0.262 0.000 1.005 87 A HN 0.827 nan 8.150 nan 0.000 0.631 88 V N -1.934 117.450 119.914 -0.884 0.000 2.349 88 V HA 0.792 4.916 4.120 0.007 0.000 0.284 88 V C -0.817 174.920 176.094 -0.594 0.000 1.014 88 V CA -0.958 60.981 62.300 -0.600 0.000 0.826 88 V CB -0.092 31.548 31.823 -0.304 0.000 1.009 88 V HN 0.271 nan 8.190 nan 0.000 0.431 89 F N 4.040 123.994 119.950 0.007 0.000 2.497 89 F HA 0.817 5.347 4.527 0.006 0.000 0.331 89 F C -2.268 173.551 175.800 0.032 0.000 1.060 89 F CA -3.028 54.983 58.000 0.020 0.000 0.989 89 F CB 1.034 40.050 39.000 0.027 0.000 1.245 89 F HN 0.278 nan 8.300 nan 0.000 0.486 90 P HA 0.216 nan 4.420 nan 0.000 0.271 90 P C -0.993 176.390 177.300 0.139 0.000 1.216 90 P CA -0.294 62.889 63.100 0.137 0.000 0.776 90 P CB 0.550 32.313 31.700 0.105 0.000 0.881 91 A N 3.095 125.982 122.820 0.112 0.000 2.477 91 A HA 0.048 4.372 4.320 0.007 0.000 0.246 91 A C 1.193 178.820 177.584 0.071 0.000 1.078 91 A CA 0.149 52.247 52.037 0.102 0.000 0.770 91 A CB -0.059 18.994 19.000 0.088 0.000 1.011 91 A HN 0.522 nan 8.150 nan 0.000 0.494 92 E N 1.224 121.460 120.200 0.060 0.000 2.385 92 E HA 0.176 4.530 4.350 0.007 0.000 0.194 92 E C 0.919 177.533 176.600 0.024 0.000 1.013 92 E CA 1.052 57.474 56.400 0.036 0.000 0.866 92 E CB 0.459 30.176 29.700 0.028 0.000 0.832 92 E HN 0.860 nan 8.360 nan 0.000 0.500 93 G N -0.025 108.788 108.800 0.022 0.000 2.548 93 G HA2 0.198 4.162 3.960 0.007 0.000 0.301 93 G HA3 0.198 4.162 3.960 0.007 0.000 0.301 93 G C 0.011 174.915 174.900 0.007 0.000 1.349 93 G CA 0.113 45.220 45.100 0.011 0.000 0.792 93 G HN 0.002 nan 8.290 nan 0.000 0.481 94 S N -1.000 114.700 115.700 0.001 0.000 2.524 94 S HA 0.263 4.737 4.470 0.007 0.000 0.215 94 S C 0.330 174.920 174.600 -0.017 0.000 0.986 94 S CA 0.023 58.222 58.200 -0.000 0.000 0.911 94 S CB 0.257 63.461 63.200 0.008 0.000 0.805 94 S HN 0.432 nan 8.310 nan 0.000 0.501 95 E N 1.685 121.869 120.200 -0.026 0.000 2.392 95 E HA 0.152 4.506 4.350 0.007 0.000 0.259 95 E C -0.056 176.498 176.600 -0.076 0.000 1.108 95 E CA -0.257 56.124 56.400 -0.033 0.000 0.916 95 E CB 0.431 30.119 29.700 -0.019 0.000 0.989 95 E HN 0.443 nan 8.360 nan 0.000 0.432 96 M N 1.546 121.113 119.600 -0.055 0.000 2.249 96 M HA 0.020 4.504 4.480 0.007 0.000 0.340 96 M C -0.903 175.297 176.300 -0.167 0.000 1.166 96 M CA 0.089 55.340 55.300 -0.081 0.000 1.115 96 M CB 0.423 33.046 32.600 0.038 0.000 1.606 96 M HN 0.069 nan 8.290 nan 0.000 0.448 97 V N 5.900 125.620 119.914 -0.323 0.000 2.417 97 V HA 0.467 4.591 4.120 0.007 0.000 0.291 97 V C -0.632 175.354 176.094 -0.180 0.000 1.024 97 V CA -0.738 61.388 62.300 -0.290 0.000 0.861 97 V CB 1.709 33.278 31.823 -0.424 0.000 0.985 97 V HN 0.676 nan 8.190 nan 0.000 0.436 98 V N 5.580 125.428 119.914 -0.110 0.000 2.444 98 V HA 0.435 4.559 4.120 0.007 0.000 0.294 98 V C -0.298 175.775 176.094 -0.035 0.000 1.022 98 V CA -0.592 61.695 62.300 -0.022 0.000 0.850 98 V CB 1.983 33.820 31.823 0.023 0.000 0.992 98 V HN 0.592 nan 8.190 nan 0.000 0.426 99 V N 6.559 126.432 119.914 -0.068 0.000 2.293 99 V HA 0.399 4.523 4.120 0.007 0.000 0.275 99 V C 0.264 176.390 176.094 0.053 0.000 1.021 99 V CA -0.719 61.543 62.300 -0.064 0.000 0.815 99 V CB 0.984 32.661 31.823 -0.243 0.000 1.025 99 V HN 0.956 nan 8.190 nan 0.000 0.448 100 K N 2.397 122.870 120.400 0.121 0.000 2.185 100 K HA 0.797 5.121 4.320 0.007 0.000 0.240 100 K C 0.726 177.470 176.600 0.241 0.000 0.983 100 K CA -0.213 56.240 56.287 0.278 0.000 0.873 100 K CB 1.703 34.344 32.500 0.234 0.000 1.118 100 K HN 0.795 nan 8.250 nan 0.000 0.441 101 G N 0.092 109.095 108.800 0.339 0.000 2.198 101 G HA2 -0.217 3.747 3.960 0.007 0.000 0.260 101 G HA3 -0.217 3.747 3.960 0.007 0.000 0.260 101 G C -0.196 174.743 174.900 0.065 0.000 1.025 101 G CA 0.046 45.242 45.100 0.161 0.000 0.769 101 G HN 0.388 nan 8.290 nan 0.000 0.507 102 V N 2.723 122.652 119.914 0.025 0.000 2.381 102 V HA 0.259 4.383 4.120 0.007 0.000 0.257 102 V C 1.126 177.260 176.094 0.066 0.000 1.057 102 V CA -0.197 62.136 62.300 0.055 0.000 1.013 102 V CB 0.656 32.517 31.823 0.064 0.000 1.069 102 V HN 0.607 nan 8.190 nan 0.000 0.484 103 E N 6.160 126.398 120.200 0.063 0.000 2.418 103 E HA 0.224 4.578 4.350 0.007 0.000 0.261 103 E C -0.661 175.980 176.600 0.068 0.000 1.070 103 E CA -0.157 56.250 56.400 0.012 0.000 0.931 103 E CB 1.132 30.816 29.700 -0.026 0.000 0.954 103 E HN 0.531 nan 8.360 nan 0.000 0.439 104 F N -0.176 119.632 119.950 -0.237 0.000 2.645 104 F HA 0.675 5.205 4.527 0.006 0.000 0.310 104 F C -1.982 173.563 175.800 -0.425 0.000 1.102 104 F CA -1.250 56.636 58.000 -0.190 0.000 0.952 104 F CB 1.340 40.260 39.000 -0.134 0.000 1.326 104 F HN 0.296 nan 8.300 nan 0.000 0.456 105 Y N 0.900 121.087 120.300 -0.188 0.000 2.433 105 Y HA 0.661 5.215 4.550 0.007 0.000 0.337 105 Y C -0.040 175.718 175.900 -0.236 0.000 1.026 105 Y CA -0.758 57.149 58.100 -0.322 0.000 1.037 105 Y CB 2.265 40.571 38.460 -0.257 0.000 1.245 105 Y HN 0.973 nan 8.280 nan 0.000 0.443 106 S N 2.495 118.002 115.700 -0.321 0.000 2.705 106 S HA 0.766 5.240 4.470 0.007 0.000 0.280 106 S C -1.718 172.643 174.600 -0.399 0.000 1.174 106 S CA -0.740 57.193 58.200 -0.446 0.000 0.823 106 S CB 1.229 63.985 63.200 -0.740 0.000 1.162 106 S HN 0.510 nan 8.310 nan 0.000 0.487 107 M N 2.413 121.924 119.600 -0.148 0.000 2.321 107 M HA 0.335 4.819 4.480 0.007 0.000 0.315 107 M C -0.423 176.125 176.300 0.413 0.000 1.052 107 M CA -0.540 54.836 55.300 0.128 0.000 0.936 107 M CB 0.683 33.321 32.600 0.063 0.000 1.639 107 M HN 0.921 nan 8.290 nan 0.000 0.433 108 C N 2.242 121.874 119.300 0.555 0.000 2.629 108 C HA 0.218 4.682 4.460 0.007 0.000 0.410 108 C C 1.531 176.668 174.990 0.245 0.000 1.339 108 C CA -0.424 58.852 59.018 0.430 0.000 1.810 108 C CB -0.704 27.267 27.740 0.385 0.000 2.549 108 C HN 1.063 nan 8.230 nan 0.000 0.589 109 E N 1.536 121.779 120.200 0.072 0.000 2.265 109 E HA -0.249 4.105 4.350 0.007 0.000 0.196 109 E C 1.120 177.716 176.600 -0.007 0.000 0.996 109 E CA 1.729 58.138 56.400 0.016 0.000 0.832 109 E CB -0.447 29.217 29.700 -0.060 0.000 0.756 109 E HN 0.977 nan 8.360 nan 0.000 0.491 110 H N -0.711 118.415 119.070 0.094 0.000 2.403 110 H HA 0.056 4.616 4.556 0.006 0.000 0.298 110 H C 0.944 176.121 175.328 -0.253 0.000 1.059 110 H CA 1.478 57.474 56.048 -0.087 0.000 1.363 110 H CB 0.172 29.862 29.762 -0.120 0.000 1.410 110 H HN 0.331 nan 8.280 nan 0.000 0.528 111 H N -1.429 117.795 119.070 0.255 0.000 3.170 111 H HA 0.180 4.740 4.556 0.007 0.000 0.264 111 H C -0.110 175.349 175.328 0.217 0.000 1.113 111 H CA -0.155 56.021 56.048 0.214 0.000 1.194 111 H CB 1.056 30.941 29.762 0.204 0.000 1.553 111 H HN -0.045 nan 8.280 nan 0.000 0.538 112 L N 0.634 122.061 121.223 0.340 0.000 3.717 112 L HA -0.215 4.129 4.340 0.007 0.000 0.411 112 L C -0.941 176.158 176.870 0.381 0.000 1.233 112 L CA 0.648 55.718 54.840 0.382 0.000 0.917 112 L CB -1.722 40.525 42.059 0.314 0.000 1.902 112 L HN 0.261 nan 8.230 nan 0.000 0.894 113 L N -0.325 121.103 121.223 0.341 0.000 2.342 113 L HA 0.613 4.957 4.340 0.007 0.000 0.271 113 L C -1.954 175.079 176.870 0.271 0.000 1.008 113 L CA -1.975 53.030 54.840 0.275 0.000 0.818 113 L CB 1.824 44.031 42.059 0.245 0.000 1.296 113 L HN -0.202 nan 8.230 nan 0.000 0.427 114 P HA 0.122 nan 4.420 nan 0.000 0.269 114 P C -1.329 176.162 177.300 0.319 0.000 1.209 114 P CA 0.101 63.322 63.100 0.203 0.000 0.776 114 P CB 0.344 32.142 31.700 0.163 0.000 0.876 115 F N 1.973 121.978 119.950 0.091 0.000 2.561 115 F HA 0.811 5.341 4.527 0.005 0.000 0.313 115 F C -1.440 174.247 175.800 -0.189 0.000 1.126 115 F CA -1.329 56.549 58.000 -0.203 0.000 0.918 115 F CB 1.181 39.842 39.000 -0.565 0.000 1.199 115 F HN 0.269 nan 8.300 nan 0.000 0.444 116 F N 0.826 120.510 119.950 -0.444 0.000 2.711 116 F HA 1.045 5.574 4.527 0.004 0.000 0.313 116 F C -0.101 175.152 175.800 -0.911 0.000 1.141 116 F CA -0.831 56.511 58.000 -1.097 0.000 0.941 116 F CB 1.472 39.874 39.000 -0.997 0.000 1.349 116 F HN 1.015 nan 8.300 nan 0.000 0.464 117 G N 0.929 109.075 108.800 -1.089 0.000 2.601 117 G HA2 0.407 4.371 3.960 0.007 0.000 0.080 117 G HA3 0.407 4.371 3.960 0.007 0.000 0.080 117 G C -1.935 172.871 174.900 -0.157 0.000 1.046 117 G CA -0.923 43.948 45.100 -0.381 0.000 1.143 117 G HN 0.707 nan 8.290 nan 0.000 0.507 118 K N -0.645 119.864 120.400 0.181 0.000 2.477 118 K HA 0.698 5.022 4.320 0.007 0.000 0.255 118 K C -1.511 175.049 176.600 -0.067 0.000 0.952 118 K CA -0.738 55.603 56.287 0.090 0.000 0.826 118 K CB 3.213 35.670 32.500 -0.072 0.000 1.331 118 K HN 0.323 nan 8.250 nan 0.000 0.437 119 V N 2.492 122.285 119.914 -0.201 0.000 2.495 119 V HA 0.344 4.468 4.120 0.007 0.000 0.298 119 V C -0.796 175.076 176.094 -0.370 0.000 1.031 119 V CA -0.871 61.258 62.300 -0.285 0.000 0.871 119 V CB 1.485 33.210 31.823 -0.162 0.000 0.988 119 V HN 0.690 nan 8.190 nan 0.000 0.432 120 H N 4.915 124.036 119.070 0.083 0.000 2.489 120 H HA 0.636 5.196 4.556 0.006 0.000 0.343 120 H C -0.817 174.634 175.328 0.204 0.000 1.086 120 H CA -0.496 55.625 56.048 0.121 0.000 1.198 120 H CB 2.241 32.059 29.762 0.094 0.000 1.490 120 H HN 0.464 nan 8.280 nan 0.000 0.504 121 I N 1.553 122.252 120.570 0.216 0.000 2.509 121 I HA 0.491 4.665 4.170 0.007 0.000 0.293 121 I C 0.377 176.450 176.117 -0.072 0.000 1.020 121 I CA -0.717 60.588 61.300 0.008 0.000 1.088 121 I CB 2.457 40.310 38.000 -0.245 0.000 1.267 121 I HN 0.596 nan 8.210 nan 0.000 0.430 122 G N 4.846 113.355 108.800 -0.485 0.000 2.638 122 G HA2 0.727 4.691 3.960 0.007 0.000 0.302 122 G HA3 0.727 4.691 3.960 0.007 0.000 0.302 122 G C -1.838 172.683 174.900 -0.631 0.000 1.365 122 G CA -0.467 44.291 45.100 -0.571 0.000 0.987 122 G HN 0.651 nan 8.290 nan 0.000 0.495 123 Y N -0.422 119.659 120.300 -0.364 0.000 2.624 123 Y HA 0.733 5.287 4.550 0.006 0.000 0.334 123 Y C -1.661 174.285 175.900 0.077 0.000 1.155 123 Y CA -1.661 56.256 58.100 -0.305 0.000 1.046 123 Y CB 1.318 39.630 38.460 -0.246 0.000 1.316 123 Y HN 0.472 nan 8.280 nan 0.000 0.457 124 I N 5.127 125.802 120.570 0.176 0.000 2.382 124 I HA 0.386 4.560 4.170 0.007 0.000 0.286 124 I C -2.358 173.843 176.117 0.140 0.000 1.002 124 I CA -2.344 58.996 61.300 0.067 0.000 1.135 124 I CB 2.048 40.146 38.000 0.164 0.000 1.288 124 I HN 0.408 nan 8.210 nan 0.000 0.448 125 P HA 0.026 nan 4.420 nan 0.000 0.272 125 P C -0.786 176.591 177.300 0.129 0.000 1.240 125 P CA -0.035 63.190 63.100 0.208 0.000 0.791 125 P CB 1.257 33.065 31.700 0.181 0.000 0.978 126 D N -0.274 120.199 120.400 0.122 0.000 2.739 126 D HA 0.314 4.958 4.640 0.007 0.000 0.335 126 D C 1.157 177.498 176.300 0.068 0.000 1.216 126 D CA -0.087 53.960 54.000 0.079 0.000 0.808 126 D CB -0.853 39.987 40.800 0.067 0.000 1.121 126 D HN 0.635 nan 8.370 nan 0.000 0.499 127 G N 1.766 110.609 108.800 0.071 0.000 2.217 127 G HA2 -0.255 3.709 3.960 0.007 0.000 0.246 127 G HA3 -0.255 3.709 3.960 0.007 0.000 0.246 127 G C 0.282 175.227 174.900 0.076 0.000 0.990 127 G CA 0.151 45.289 45.100 0.063 0.000 0.627 127 G HN 0.428 nan 8.290 nan 0.000 0.522 128 K N 0.456 120.914 120.400 0.096 0.000 2.443 128 K HA 0.677 5.001 4.320 0.007 0.000 0.252 128 K C -0.013 176.690 176.600 0.171 0.000 0.933 128 K CA -0.764 55.581 56.287 0.098 0.000 0.792 128 K CB 2.240 34.761 32.500 0.035 0.000 1.185 128 K HN 0.483 nan 8.250 nan 0.000 0.425 129 I N -0.192 120.496 120.570 0.197 0.000 2.693 129 I HA 0.539 4.713 4.170 0.007 0.000 0.303 129 I C -0.963 175.265 176.117 0.185 0.000 1.025 129 I CA -1.383 60.106 61.300 0.315 0.000 1.086 129 I CB 1.287 39.497 38.000 0.349 0.000 1.268 129 I HN 0.354 nan 8.210 nan 0.000 0.440 130 L N 3.398 124.715 121.223 0.157 0.000 2.343 130 L HA 0.704 5.048 4.340 0.007 0.000 0.275 130 L C 0.604 177.537 176.870 0.105 0.000 1.056 130 L CA 0.187 54.969 54.840 -0.097 0.000 0.804 130 L CB 1.545 43.269 42.059 -0.558 0.000 1.203 130 L HN 0.840 nan 8.230 nan 0.000 0.440 131 G N 4.297 113.118 108.800 0.034 0.000 2.313 131 G HA2 0.217 4.181 3.960 0.007 0.000 0.250 131 G HA3 0.217 4.181 3.960 0.007 0.000 0.250 131 G C 0.948 175.942 174.900 0.158 0.000 1.281 131 G CA -0.329 44.925 45.100 0.256 0.000 0.917 131 G HN 0.857 nan 8.290 nan 0.000 0.501 132 L N 2.551 123.941 121.223 0.278 0.000 2.034 132 L HA -0.268 4.076 4.340 0.007 0.000 0.217 132 L C 3.194 180.244 176.870 0.299 0.000 1.077 132 L CA 2.079 57.137 54.840 0.364 0.000 0.769 132 L CB -0.570 41.642 42.059 0.254 0.000 0.890 132 L HN 0.722 nan 8.230 nan 0.000 0.435 133 S N -0.874 114.926 115.700 0.166 0.000 2.442 133 S HA -0.126 4.348 4.470 0.007 0.000 0.236 133 S C 1.863 176.502 174.600 0.065 0.000 1.007 133 S CA 0.601 58.871 58.200 0.116 0.000 0.965 133 S CB -0.220 63.029 63.200 0.081 0.000 0.773 133 S HN 0.305 nan 8.310 nan 0.000 0.504 134 K N 0.933 121.319 120.400 -0.023 0.000 2.209 134 K HA 0.089 4.413 4.320 0.007 0.000 0.204 134 K C 1.429 177.931 176.600 -0.163 0.000 1.048 134 K CA 0.737 56.938 56.287 -0.143 0.000 0.940 134 K CB -0.821 31.519 32.500 -0.268 0.000 0.729 134 K HN 0.502 nan 8.250 nan 0.000 0.451 135 F N 1.331 121.278 119.950 -0.004 0.000 2.134 135 F HA -0.136 4.396 4.527 0.008 0.000 0.299 135 F C 2.465 178.269 175.800 0.008 0.000 1.097 135 F CA 1.206 59.200 58.000 -0.010 0.000 1.264 135 F CB -0.753 38.250 39.000 0.005 0.000 1.001 135 F HN 0.009 nan 8.300 nan 0.000 0.479 136 A N 0.116 123.057 122.820 0.202 0.000 1.898 136 A HA -0.155 4.169 4.320 0.007 0.000 0.216 136 A C 2.303 179.932 177.584 0.074 0.000 1.181 136 A CA 1.329 53.443 52.037 0.129 0.000 0.620 136 A CB -0.589 18.480 19.000 0.114 0.000 0.819 136 A HN 0.297 nan 8.150 nan 0.000 0.442 137 R N -0.565 119.957 120.500 0.038 0.000 2.096 137 R HA -0.011 4.333 4.340 0.007 0.000 0.235 137 R C 1.898 178.188 176.300 -0.018 0.000 1.127 137 R CA 1.469 57.565 56.100 -0.007 0.000 0.968 137 R CB -0.437 29.843 30.300 -0.033 0.000 0.861 137 R HN 0.563 nan 8.270 nan 0.000 0.440 138 I N 0.111 120.690 120.570 0.015 0.000 2.286 138 I HA -0.220 3.954 4.170 0.007 0.000 0.245 138 I C 2.223 178.435 176.117 0.158 0.000 1.104 138 I CA 0.901 62.248 61.300 0.078 0.000 1.397 138 I CB -0.163 37.889 38.000 0.087 0.000 1.072 138 I HN -0.040 nan 8.210 nan 0.000 0.417 139 V N 0.945 120.928 119.914 0.115 0.000 2.287 139 V HA -0.315 3.809 4.120 0.007 0.000 0.248 139 V C 2.057 178.188 176.094 0.062 0.000 1.053 139 V CA 2.094 64.450 62.300 0.094 0.000 1.027 139 V CB -0.629 31.237 31.823 0.071 0.000 0.646 139 V HN 0.397 nan 8.190 nan 0.000 0.447 140 D N -0.760 119.654 120.400 0.023 0.000 2.144 140 D HA -0.198 4.446 4.640 0.007 0.000 0.199 140 D C 2.017 178.231 176.300 -0.144 0.000 0.984 140 D CA 1.361 55.336 54.000 -0.042 0.000 0.834 140 D CB -0.290 40.479 40.800 -0.051 0.000 0.955 140 D HN 0.398 nan 8.370 nan 0.000 0.465 141 M N -0.780 118.711 119.600 -0.182 0.000 2.108 141 M HA -0.191 4.293 4.480 0.007 0.000 0.261 141 M C 1.266 177.236 176.300 -0.550 0.000 1.066 141 M CA 1.537 56.599 55.300 -0.397 0.000 1.107 141 M CB -0.019 32.277 32.600 -0.507 0.000 1.356 141 M HN -0.078 nan 8.290 nan 0.000 0.406 142 F N -0.648 119.217 119.950 -0.142 0.000 2.619 142 F HA 0.237 4.768 4.527 0.006 0.000 0.293 142 F C 2.367 178.069 175.800 -0.164 0.000 1.119 142 F CA 0.658 58.567 58.000 -0.151 0.000 1.445 142 F CB -0.604 38.330 39.000 -0.109 0.000 1.119 142 F HN 0.171 nan 8.300 nan 0.000 0.573 143 A N 0.251 123.064 122.820 -0.012 0.000 1.970 143 A HA -0.013 4.311 4.320 0.007 0.000 0.216 143 A C 1.562 179.067 177.584 -0.132 0.000 1.170 143 A CA 0.420 52.435 52.037 -0.038 0.000 0.645 143 A CB -0.411 18.622 19.000 0.056 0.000 0.816 143 A HN 0.201 nan 8.150 nan 0.000 0.447 144 R N 0.628 120.999 120.500 -0.216 0.000 4.556 144 R HA 0.347 4.691 4.340 0.007 0.000 0.197 144 R C -0.495 175.571 176.300 -0.390 0.000 1.791 144 R CA 0.148 56.068 56.100 -0.301 0.000 1.526 144 R CB -0.127 29.939 30.300 -0.390 0.000 1.410 144 R HN 0.428 nan 8.270 nan 0.000 0.826 145 R N -0.106 120.187 120.500 -0.345 0.000 2.762 145 R HA 0.387 4.731 4.340 0.007 0.000 0.271 145 R C -0.971 175.286 176.300 -0.070 0.000 1.038 145 R CA -1.054 54.750 56.100 -0.493 0.000 0.906 145 R CB 1.109 30.945 30.300 -0.774 0.000 1.259 145 R HN 0.072 nan 8.270 nan 0.000 0.457 146 L N 2.330 123.652 121.223 0.165 0.000 2.290 146 L HA 0.349 4.693 4.340 0.007 0.000 0.284 146 L C 0.003 176.995 176.870 0.203 0.000 1.078 146 L CA -0.177 54.807 54.840 0.239 0.000 0.815 146 L CB 0.834 43.072 42.059 0.297 0.000 1.162 146 L HN 0.375 nan 8.230 nan 0.000 0.435 147 Q N 2.234 122.183 119.800 0.248 0.000 2.683 147 Q HA 0.648 4.992 4.340 0.007 0.000 0.302 147 Q C -1.360 174.765 176.000 0.209 0.000 1.042 147 Q CA -0.741 55.221 55.803 0.265 0.000 0.773 147 Q CB 3.175 32.132 28.738 0.365 0.000 1.508 147 Q HN 0.305 nan 8.270 nan 0.000 0.459 148 V N 1.356 121.354 119.914 0.140 0.000 2.623 148 V HA 0.161 4.285 4.120 0.007 0.000 0.304 148 V C 0.932 177.056 176.094 0.050 0.000 1.054 148 V CA -0.367 61.935 62.300 0.004 0.000 0.882 148 V CB 1.808 33.633 31.823 0.005 0.000 1.002 148 V HN 0.772 nan 8.190 nan 0.000 0.424 149 Q N 1.981 121.738 119.800 -0.073 0.000 2.181 149 Q HA -0.227 4.117 4.340 0.007 0.000 0.205 149 Q C 1.459 177.481 176.000 0.036 0.000 0.980 149 Q CA 2.213 58.039 55.803 0.039 0.000 0.862 149 Q CB 0.339 29.096 28.738 0.032 0.000 0.905 149 Q HN 0.879 nan 8.270 nan 0.000 0.429 150 E N -0.095 120.112 120.200 0.012 0.000 2.110 150 E HA -0.178 4.176 4.350 0.007 0.000 0.193 150 E C 1.825 178.426 176.600 0.002 0.000 0.988 150 E CA 1.068 57.472 56.400 0.008 0.000 0.804 150 E CB -0.103 29.603 29.700 0.009 0.000 0.745 150 E HN 0.224 nan 8.360 nan 0.000 0.458 151 R N 0.204 120.712 120.500 0.014 0.000 2.090 151 R HA -0.071 4.272 4.340 0.007 0.000 0.228 151 R C 2.168 178.450 176.300 -0.029 0.000 1.110 151 R CA 0.649 56.750 56.100 0.002 0.000 0.973 151 R CB -0.232 30.087 30.300 0.033 0.000 0.869 151 R HN 0.187 nan 8.270 nan 0.000 0.440 152 L N 1.030 122.255 121.223 0.003 0.000 2.013 152 L HA -0.149 4.195 4.340 0.007 0.000 0.212 152 L C 2.249 179.041 176.870 -0.130 0.000 1.073 152 L CA 2.291 57.106 54.840 -0.041 0.000 0.753 152 L CB -0.754 41.302 42.059 -0.005 0.000 0.890 152 L HN 0.254 nan 8.230 nan 0.000 0.432 153 A N -1.414 121.345 122.820 -0.101 0.000 1.902 153 A HA -0.134 4.190 4.320 0.007 0.000 0.217 153 A C 2.261 179.772 177.584 -0.122 0.000 1.181 153 A CA 1.944 53.919 52.037 -0.103 0.000 0.623 153 A CB -1.063 17.909 19.000 -0.047 0.000 0.818 153 A HN 0.318 nan 8.150 nan 0.000 0.443 154 V N 0.031 119.878 119.914 -0.112 0.000 2.295 154 V HA -0.317 3.807 4.120 0.007 0.000 0.246 154 V C 2.653 178.614 176.094 -0.221 0.000 1.049 154 V CA 2.250 64.475 62.300 -0.125 0.000 1.024 154 V CB -0.957 30.816 31.823 -0.084 0.000 0.648 154 V HN 0.635 nan 8.190 nan 0.000 0.447 155 Q N -0.598 119.009 119.800 -0.320 0.000 2.124 155 Q HA -0.162 4.182 4.340 0.007 0.000 0.202 155 Q C 2.271 177.759 176.000 -0.854 0.000 0.977 155 Q CA 1.747 57.166 55.803 -0.640 0.000 0.850 155 Q CB -0.245 27.998 28.738 -0.824 0.000 0.901 155 Q HN 0.593 nan 8.270 nan 0.000 0.429 156 I N 0.556 120.776 120.570 -0.582 0.000 2.226 156 I HA -0.266 3.908 4.170 0.007 0.000 0.245 156 I C 2.440 178.414 176.117 -0.237 0.000 1.100 156 I CA 0.950 62.033 61.300 -0.362 0.000 1.374 156 I CB -0.390 37.506 38.000 -0.174 0.000 1.057 156 I HN 0.147 nan 8.210 nan 0.000 0.413 157 A N 0.488 123.183 122.820 -0.208 0.000 1.902 157 A HA -0.221 4.103 4.320 0.007 0.000 0.217 157 A C 2.212 179.698 177.584 -0.163 0.000 1.181 157 A CA 1.672 53.610 52.037 -0.164 0.000 0.623 157 A CB -0.587 18.330 19.000 -0.138 0.000 0.818 157 A HN 0.438 nan 8.150 nan 0.000 0.443 158 E N -0.238 119.850 120.200 -0.187 0.000 2.077 158 E HA -0.117 4.237 4.350 0.007 0.000 0.193 158 E C 2.331 178.850 176.600 -0.134 0.000 0.989 158 E CA 0.897 57.206 56.400 -0.150 0.000 0.800 158 E CB -0.301 29.307 29.700 -0.153 0.000 0.746 158 E HN 0.622 nan 8.360 nan 0.000 0.452 159 A N 1.362 124.079 122.820 -0.172 0.000 1.877 159 A HA -0.191 4.133 4.320 0.007 0.000 0.216 159 A C 2.193 179.726 177.584 -0.085 0.000 1.186 159 A CA 1.209 53.203 52.037 -0.072 0.000 0.620 159 A CB -0.632 18.382 19.000 0.024 0.000 0.822 159 A HN 0.139 nan 8.150 nan 0.000 0.443 160 I N -0.801 119.703 120.570 -0.111 0.000 2.226 160 I HA -0.277 3.897 4.170 0.007 0.000 0.245 160 I C 2.754 178.782 176.117 -0.149 0.000 1.100 160 I CA 1.768 62.983 61.300 -0.142 0.000 1.374 160 I CB -0.326 37.614 38.000 -0.100 0.000 1.057 160 I HN 0.422 nan 8.210 nan 0.000 0.413 161 Q N 1.417 121.144 119.800 -0.122 0.000 2.084 161 Q HA -0.276 4.068 4.340 0.007 0.000 0.202 161 Q C 2.009 177.963 176.000 -0.078 0.000 0.978 161 Q CA 2.001 57.747 55.803 -0.095 0.000 0.844 161 Q CB -0.257 28.433 28.738 -0.081 0.000 0.898 161 Q HN 0.513 nan 8.270 nan 0.000 0.426 162 E N -1.235 118.920 120.200 -0.074 0.000 2.106 162 E HA -0.123 4.231 4.350 0.007 0.000 0.192 162 E C 1.715 178.274 176.600 -0.070 0.000 0.984 162 E CA 1.275 57.640 56.400 -0.058 0.000 0.806 162 E CB 0.145 29.820 29.700 -0.042 0.000 0.750 162 E HN 0.306 nan 8.360 nan 0.000 0.458 163 V N 0.777 120.633 119.914 -0.097 0.000 2.407 163 V HA -0.167 3.957 4.120 0.007 0.000 0.245 163 V C 2.141 178.157 176.094 -0.129 0.000 1.041 163 V CA 1.244 63.471 62.300 -0.122 0.000 1.040 163 V CB -0.126 31.596 31.823 -0.168 0.000 0.671 163 V HN 0.316 nan 8.190 nan 0.000 0.455 164 L N -1.319 119.822 121.223 -0.137 0.000 2.575 164 L HA 0.249 4.593 4.340 0.007 0.000 0.228 164 L C 0.692 177.533 176.870 -0.048 0.000 1.075 164 L CA 0.175 54.950 54.840 -0.109 0.000 0.867 164 L CB -0.074 41.885 42.059 -0.166 0.000 1.097 164 L HN 0.278 nan 8.230 nan 0.000 0.485 165 E N 0.312 120.483 120.200 -0.047 0.000 2.228 165 E HA -0.184 4.170 4.350 0.007 0.000 0.213 165 E C -2.180 174.430 176.600 0.016 0.000 1.282 165 E CA -0.264 56.126 56.400 -0.017 0.000 0.707 165 E CB -1.310 28.382 29.700 -0.013 0.000 1.150 165 E HN 0.360 nan 8.360 nan 0.000 0.362 166 P HA -0.037 nan 4.420 nan 0.000 0.279 166 P C 0.388 177.744 177.300 0.092 0.000 1.282 166 P CA -0.093 63.069 63.100 0.103 0.000 0.788 166 P CB 0.626 32.438 31.700 0.188 0.000 1.139 167 Q N -0.928 118.945 119.800 0.122 0.000 2.291 167 Q HA 0.111 4.455 4.340 0.007 0.000 0.205 167 Q C 0.918 177.003 176.000 0.142 0.000 0.970 167 Q CA 1.217 57.087 55.803 0.112 0.000 0.876 167 Q CB -0.169 28.634 28.738 0.109 0.000 0.935 167 Q HN 0.706 nan 8.270 nan 0.000 0.455 168 G N -0.949 107.954 108.800 0.172 0.000 2.411 168 G HA2 0.418 4.382 3.960 0.007 0.000 0.295 168 G HA3 0.418 4.382 3.960 0.007 0.000 0.295 168 G C -1.766 173.054 174.900 -0.134 0.000 1.542 168 G CA -0.725 44.481 45.100 0.175 0.000 0.814 168 G HN -0.054 nan 8.290 nan 0.000 0.557 169 V N -0.465 119.187 119.914 -0.437 0.000 2.841 169 V HA 0.940 5.064 4.120 0.007 0.000 0.310 169 V C 0.418 175.920 176.094 -0.988 0.000 1.090 169 V CA -0.165 61.650 62.300 -0.809 0.000 0.930 169 V CB 2.115 33.719 31.823 -0.366 0.000 1.014 169 V HN 1.539 nan 8.190 nan 0.000 0.425 170 G N 1.628 109.664 108.800 -1.273 0.000 2.643 170 G HA2 0.669 4.633 3.960 0.007 0.000 0.305 170 G HA3 0.669 4.633 3.960 0.007 0.000 0.305 170 G C -1.598 173.111 174.900 -0.317 0.000 1.387 170 G CA -0.554 44.156 45.100 -0.648 0.000 0.982 170 G HN 0.584 nan 8.290 nan 0.000 0.501 171 V N 2.174 122.101 119.914 0.023 0.000 2.531 171 V HA 0.577 4.701 4.120 0.007 0.000 0.301 171 V C -0.478 175.737 176.094 0.202 0.000 1.034 171 V CA -0.726 61.638 62.300 0.106 0.000 0.865 171 V CB 1.867 33.677 31.823 -0.022 0.000 0.995 171 V HN 0.580 nan 8.190 nan 0.000 0.424 172 V N 5.389 125.455 119.914 0.252 0.000 2.487 172 V HA 0.545 4.669 4.120 0.007 0.000 0.298 172 V C -0.440 175.715 176.094 0.101 0.000 1.028 172 V CA -0.562 61.852 62.300 0.191 0.000 0.860 172 V CB 2.134 34.086 31.823 0.215 0.000 0.991 172 V HN 0.612 nan 8.190 nan 0.000 0.427 173 V N 4.365 124.305 119.914 0.043 0.000 2.448 173 V HA 0.539 4.663 4.120 0.007 0.000 0.295 173 V C -0.258 175.891 176.094 0.093 0.000 1.025 173 V CA -0.544 61.741 62.300 -0.025 0.000 0.859 173 V CB 1.790 33.526 31.823 -0.146 0.000 0.988 173 V HN 0.962 nan 8.190 nan 0.000 0.431 174 E N 2.951 123.246 120.200 0.159 0.000 2.218 174 E HA 0.709 5.063 4.350 0.007 0.000 0.263 174 E C -0.324 176.425 176.600 0.249 0.000 0.879 174 E CA -0.337 56.177 56.400 0.191 0.000 0.762 174 E CB 1.841 31.648 29.700 0.179 0.000 1.166 174 E HN 0.875 nan 8.360 nan 0.000 0.415 175 G N 1.514 110.452 108.800 0.230 0.000 2.695 175 G HA2 0.543 4.507 3.960 0.007 0.000 0.290 175 G HA3 0.543 4.507 3.960 0.007 0.000 0.290 175 G C -0.979 173.928 174.900 0.010 0.000 1.410 175 G CA -0.502 44.662 45.100 0.107 0.000 0.844 175 G HN 0.521 nan 8.290 nan 0.000 0.478 176 V N -1.836 117.906 119.914 -0.287 0.000 2.513 176 V HA 0.664 4.788 4.120 0.007 0.000 0.299 176 V C -0.625 175.292 176.094 -0.295 0.000 1.035 176 V CA -0.993 61.166 62.300 -0.234 0.000 0.889 176 V CB 1.383 32.967 31.823 -0.399 0.000 0.988 176 V HN 0.770 nan 8.190 nan 0.000 0.440 177 H N 4.650 123.651 119.070 -0.114 0.000 2.551 177 H HA 0.429 4.989 4.556 0.006 0.000 0.321 177 H C 0.500 175.830 175.328 0.004 0.000 1.028 177 H CA -0.547 55.499 56.048 -0.003 0.000 1.215 177 H CB 2.423 32.172 29.762 -0.021 0.000 1.414 177 H HN 0.629 nan 8.280 nan 0.000 0.480 178 L N 2.091 123.401 121.223 0.145 0.000 2.191 178 L HA -0.190 4.154 4.340 0.007 0.000 0.212 178 L C 2.586 179.509 176.870 0.087 0.000 1.103 178 L CA 0.862 55.779 54.840 0.130 0.000 0.769 178 L CB -0.260 41.909 42.059 0.184 0.000 0.908 178 L HN 0.711 nan 8.230 nan 0.000 0.438 179 C N -0.829 118.523 119.300 0.086 0.000 2.419 179 C HA -0.111 4.353 4.460 0.007 0.000 0.283 179 C C 2.260 177.183 174.990 -0.111 0.000 1.373 179 C CA 0.298 59.272 59.018 -0.073 0.000 1.781 179 C CB -1.090 26.548 27.740 -0.169 0.000 1.886 179 C HN 0.684 nan 8.230 nan 0.000 0.520 180 M N -2.034 117.553 119.600 -0.022 0.000 2.313 180 M HA 0.450 4.934 4.480 0.007 0.000 0.273 180 M C 1.437 177.731 176.300 -0.011 0.000 1.049 180 M CA 0.461 55.742 55.300 -0.031 0.000 1.004 180 M CB -0.101 32.477 32.600 -0.036 0.000 1.461 180 M HN 0.220 nan 8.290 nan 0.000 0.514 181 M N 0.914 120.518 119.600 0.007 0.000 2.858 181 M HA 0.288 4.772 4.480 0.007 0.000 0.255 181 M C 2.018 178.325 176.300 0.012 0.000 1.336 181 M CA 0.779 56.083 55.300 0.006 0.000 1.220 181 M CB 0.207 32.817 32.600 0.016 0.000 1.252 181 M HN 0.487 nan 8.290 nan 0.000 0.538 182 M N 0.852 120.469 119.600 0.028 0.000 2.495 182 M HA 0.327 4.811 4.480 0.007 0.000 0.237 182 M C 0.192 176.507 176.300 0.026 0.000 1.131 182 M CA 0.173 55.494 55.300 0.034 0.000 1.032 182 M CB 0.064 32.699 32.600 0.057 0.000 1.513 182 M HN 0.106 nan 8.290 nan 0.000 0.488 183 R N -1.681 118.823 120.500 0.006 0.000 2.756 183 R HA 0.765 5.109 4.340 0.007 0.000 0.273 183 R C 0.213 176.500 176.300 -0.021 0.000 1.030 183 R CA -0.543 55.557 56.100 -0.000 0.000 0.887 183 R CB -0.227 30.075 30.300 0.005 0.000 1.274 183 R HN 0.113 nan 8.270 nan 0.000 0.461 184 G N 0.084 108.876 108.800 -0.013 0.000 2.596 184 G HA2 -0.397 3.567 3.960 0.007 0.000 0.304 184 G HA3 -0.397 3.567 3.960 0.007 0.000 0.304 184 G C 1.000 175.896 174.900 -0.006 0.000 1.189 184 G CA 1.842 46.934 45.100 -0.012 0.000 0.986 184 G HN 1.527 nan 8.290 nan 0.000 0.548 185 V N -1.674 118.233 119.914 -0.012 0.000 2.759 185 V HA 0.198 4.322 4.120 0.007 0.000 0.256 185 V C 1.248 177.338 176.094 -0.006 0.000 1.080 185 V CA 2.505 64.801 62.300 -0.007 0.000 1.101 185 V CB -1.016 30.802 31.823 -0.010 0.000 0.698 185 V HN 1.151 nan 8.190 nan 0.000 0.477 186 E N -0.462 119.732 120.200 -0.010 0.000 2.440 186 E HA -0.187 4.167 4.350 0.007 0.000 0.246 186 E C -0.270 176.321 176.600 -0.016 0.000 1.165 186 E CA 0.417 56.812 56.400 -0.009 0.000 0.726 186 E CB -0.914 28.784 29.700 -0.004 0.000 1.271 186 E HN 0.638 nan 8.360 nan 0.000 0.397 187 K N 0.706 121.097 120.400 -0.016 0.000 2.270 187 K HA 0.103 4.427 4.320 0.007 0.000 0.276 187 K C 1.204 177.778 176.600 -0.044 0.000 1.023 187 K CA 0.079 56.355 56.287 -0.017 0.000 0.955 187 K CB 0.924 33.423 32.500 -0.002 0.000 0.975 187 K HN 0.156 nan 8.250 nan 0.000 0.471 188 Q N 0.764 120.504 119.800 -0.099 0.000 2.402 188 Q HA 0.037 4.381 4.340 0.007 0.000 0.231 188 Q C 1.049 176.900 176.000 -0.248 0.000 0.888 188 Q CA 0.852 56.531 55.803 -0.206 0.000 0.938 188 Q CB 0.429 28.968 28.738 -0.333 0.000 1.086 188 Q HN 0.533 nan 8.270 nan 0.000 0.543 189 H N -0.275 118.798 119.070 0.005 0.000 2.551 189 H HA 0.236 4.795 4.556 0.005 0.000 0.271 189 H C 0.309 175.638 175.328 0.001 0.000 0.984 189 H CA -0.019 56.032 56.048 0.004 0.000 1.164 189 H CB 0.787 30.552 29.762 0.004 0.000 1.437 189 H HN -0.027 nan 8.280 nan 0.000 0.550 190 S N 1.203 116.953 115.700 0.083 0.000 2.565 190 S HA 0.376 4.850 4.470 0.007 0.000 0.276 190 S C 0.201 174.823 174.600 0.036 0.000 1.326 190 S CA -0.464 57.766 58.200 0.050 0.000 1.045 190 S CB 0.777 63.991 63.200 0.023 0.000 0.918 190 S HN 0.343 nan 8.310 nan 0.000 0.505 191 R N 1.975 122.498 120.500 0.038 0.000 2.725 191 R HA 0.461 4.805 4.340 0.007 0.000 0.277 191 R C -1.267 175.063 176.300 0.051 0.000 0.987 191 R CA -0.786 55.343 56.100 0.048 0.000 0.901 191 R CB 2.162 32.488 30.300 0.044 0.000 1.207 191 R HN 0.519 nan 8.270 nan 0.000 0.463 192 T N 1.510 116.118 114.554 0.089 0.000 2.829 192 T HA 0.406 4.760 4.350 0.007 0.000 0.280 192 T C -0.564 174.197 174.700 0.101 0.000 0.999 192 T CA -0.559 61.581 62.100 0.068 0.000 0.983 192 T CB 1.896 70.777 68.868 0.021 0.000 0.968 192 T HN 0.130 nan 8.240 nan 0.000 0.446 193 V N 3.954 123.908 119.914 0.066 0.000 2.448 193 V HA 0.730 4.854 4.120 0.007 0.000 0.295 193 V C 0.339 176.466 176.094 0.056 0.000 1.025 193 V CA -0.716 61.628 62.300 0.073 0.000 0.859 193 V CB 1.718 33.576 31.823 0.059 0.000 0.988 193 V HN 1.133 nan 8.190 nan 0.000 0.431 194 T N 1.076 115.666 114.554 0.061 0.000 2.906 194 T HA 0.909 5.263 4.350 0.007 0.000 0.295 194 T C -0.402 174.328 174.700 0.049 0.000 1.075 194 T CA -0.480 61.646 62.100 0.043 0.000 1.005 194 T CB 2.130 71.017 68.868 0.031 0.000 1.136 194 T HN 0.916 nan 8.240 nan 0.000 0.498 195 S N -0.289 115.439 115.700 0.047 0.000 2.656 195 S HA 0.891 5.365 4.470 0.007 0.000 0.273 195 S C -1.388 173.241 174.600 0.048 0.000 1.168 195 S CA -0.787 57.454 58.200 0.067 0.000 0.817 195 S CB 1.302 64.568 63.200 0.110 0.000 1.146 195 S HN 1.909 nan 8.310 nan 0.000 0.475 196 A N 1.318 124.172 122.820 0.056 0.000 2.465 196 A HA 0.713 5.037 4.320 0.007 0.000 0.292 196 A C -1.183 176.426 177.584 0.041 0.000 1.041 196 A CA -0.627 51.425 52.037 0.025 0.000 0.718 196 A CB 1.276 20.259 19.000 -0.028 0.000 1.266 196 A HN 0.693 nan 8.150 nan 0.000 0.403 197 M N 3.409 123.045 119.600 0.060 0.000 2.253 197 M HA 0.538 5.021 4.480 0.007 0.000 0.314 197 M C -1.096 175.241 176.300 0.063 0.000 1.019 197 M CA -0.109 55.250 55.300 0.099 0.000 0.932 197 M CB 0.891 33.597 32.600 0.177 0.000 1.606 197 M HN 0.621 nan 8.290 nan 0.000 0.430 198 L N 0.960 122.204 121.223 0.035 0.000 2.354 198 L HA 0.907 5.251 4.340 0.007 0.000 0.264 198 L C 1.036 177.953 176.870 0.079 0.000 1.008 198 L CA -0.571 54.284 54.840 0.025 0.000 0.819 198 L CB 2.004 44.042 42.059 -0.035 0.000 1.339 198 L HN 0.930 nan 8.230 nan 0.000 0.420 199 G N 0.896 109.739 108.800 0.071 0.000 2.583 199 G HA2 -0.323 3.641 3.960 0.007 0.000 0.292 199 G HA3 -0.323 3.641 3.960 0.007 0.000 0.292 199 G C 0.888 175.869 174.900 0.135 0.000 1.203 199 G CA 0.754 45.911 45.100 0.094 0.000 0.987 199 G HN 1.001 nan 8.290 nan 0.000 0.554 200 V N -2.237 117.780 119.914 0.172 0.000 2.720 200 V HA 0.101 4.224 4.120 0.007 0.000 0.256 200 V C 2.455 178.615 176.094 0.110 0.000 1.082 200 V CA 2.803 65.177 62.300 0.123 0.000 1.101 200 V CB -0.892 30.984 31.823 0.088 0.000 0.693 200 V HN 0.590 nan 8.190 nan 0.000 0.479 201 F N 0.469 120.419 119.950 0.001 0.000 2.407 201 F HA 0.103 4.633 4.527 0.005 0.000 0.299 201 F C 2.731 178.548 175.800 0.029 0.000 1.097 201 F CA 1.691 59.696 58.000 0.009 0.000 1.422 201 F CB -0.058 38.923 39.000 -0.030 0.000 1.067 201 F HN 0.075 nan 8.300 nan 0.000 0.539 202 R N 0.147 120.758 120.500 0.184 0.000 2.105 202 R HA -0.039 4.305 4.340 0.007 0.000 0.214 202 R C 2.017 178.357 176.300 0.066 0.000 1.091 202 R CA 0.699 56.865 56.100 0.110 0.000 1.007 202 R CB 0.062 30.413 30.300 0.086 0.000 0.912 202 R HN 0.046 nan 8.270 nan 0.000 0.450 203 E N 0.997 121.231 120.200 0.057 0.000 2.008 203 E HA -0.113 4.241 4.350 0.007 0.000 0.191 203 E C 0.326 176.933 176.600 0.012 0.000 0.986 203 E CA 0.623 57.042 56.400 0.031 0.000 0.807 203 E CB -0.555 29.164 29.700 0.031 0.000 0.766 203 E HN 0.185 nan 8.360 nan 0.000 0.450 204 N N 1.837 120.534 118.700 -0.005 0.000 2.420 204 N HA -0.062 4.682 4.740 0.007 0.000 0.262 204 N C 0.803 176.286 175.510 -0.045 0.000 1.144 204 N CA 0.164 53.194 53.050 -0.033 0.000 0.952 204 N CB 1.444 39.896 38.487 -0.059 0.000 1.081 204 N HN -0.023 nan 8.380 nan 0.000 0.480 205 Q N 4.371 124.153 119.800 -0.029 0.000 2.050 205 Q HA -0.102 4.242 4.340 0.007 0.000 0.202 205 Q C 0.990 176.964 176.000 -0.043 0.000 0.980 205 Q CA 1.747 57.535 55.803 -0.025 0.000 0.840 205 Q CB 0.164 28.892 28.738 -0.016 0.000 0.898 205 Q HN 0.431 nan 8.270 nan 0.000 0.424 206 K N -0.503 119.865 120.400 -0.053 0.000 2.097 206 K HA -0.052 4.272 4.320 0.007 0.000 0.206 206 K C 2.147 178.688 176.600 -0.097 0.000 1.049 206 K CA 1.615 57.864 56.287 -0.063 0.000 0.933 206 K CB -0.651 31.816 32.500 -0.055 0.000 0.717 206 K HN 0.299 nan 8.250 nan 0.000 0.442 207 T N 1.066 115.530 114.554 -0.149 0.000 2.737 207 T HA -0.120 4.234 4.350 0.007 0.000 0.265 207 T C 2.015 176.523 174.700 -0.320 0.000 1.038 207 T CA 1.285 63.215 62.100 -0.285 0.000 1.144 207 T CB -0.073 68.546 68.868 -0.415 0.000 0.866 207 T HN 0.286 nan 8.240 nan 0.000 0.434 208 R N 1.021 121.398 120.500 -0.206 0.000 2.081 208 R HA -0.097 4.247 4.340 0.007 0.000 0.235 208 R C 2.311 178.644 176.300 0.054 0.000 1.131 208 R CA 1.551 57.642 56.100 -0.015 0.000 0.960 208 R CB -0.085 30.251 30.300 0.061 0.000 0.856 208 R HN 0.485 nan 8.270 nan 0.000 0.436 209 E N 0.081 120.275 120.200 -0.011 0.000 2.051 209 E HA -0.258 4.096 4.350 0.007 0.000 0.192 209 E C 1.920 178.499 176.600 -0.035 0.000 0.991 209 E CA 1.504 57.890 56.400 -0.024 0.000 0.799 209 E CB -0.089 29.587 29.700 -0.040 0.000 0.748 209 E HN 0.472 nan 8.360 nan 0.000 0.449 210 E N 0.409 120.586 120.200 -0.039 0.000 2.085 210 E HA -0.217 4.137 4.350 0.007 0.000 0.194 210 E C 1.886 178.528 176.600 0.070 0.000 0.994 210 E CA 0.974 57.346 56.400 -0.047 0.000 0.801 210 E CB -0.179 29.499 29.700 -0.037 0.000 0.743 210 E HN 0.289 nan 8.360 nan 0.000 0.453 211 F N 0.925 120.876 119.950 0.001 0.000 2.102 211 F HA -0.172 4.361 4.527 0.010 0.000 0.298 211 F C 1.910 177.780 175.800 0.116 0.000 1.105 211 F CA 1.150 59.238 58.000 0.147 0.000 1.239 211 F CB -0.027 39.114 39.000 0.234 0.000 0.991 211 F HN -0.013 nan 8.300 nan 0.000 0.474 212 L N -0.292 120.806 121.223 -0.209 0.000 2.131 212 L HA -0.206 4.138 4.340 0.007 0.000 0.210 212 L C 2.500 179.234 176.870 -0.228 0.000 1.092 212 L CA 1.163 55.798 54.840 -0.341 0.000 0.759 212 L CB -0.844 41.114 42.059 -0.168 0.000 0.903 212 L HN 0.140 nan 8.230 nan 0.000 0.435 213 S N -1.628 113.977 115.700 -0.158 0.000 2.402 213 S HA -0.140 4.334 4.470 0.007 0.000 0.229 213 S C 1.883 176.384 174.600 -0.165 0.000 1.021 213 S CA 0.646 58.746 58.200 -0.166 0.000 0.974 213 S CB -0.313 62.774 63.200 -0.189 0.000 0.800 213 S HN 0.442 nan 8.310 nan 0.000 0.484 214 H N 1.147 120.159 119.070 -0.098 0.000 2.457 214 H HA 0.094 4.653 4.556 0.005 0.000 0.294 214 H C 1.867 177.115 175.328 -0.134 0.000 1.064 214 H CA 0.877 56.882 56.048 -0.073 0.000 1.330 214 H CB -0.213 29.551 29.762 0.003 0.000 1.395 214 H HN 0.350 nan 8.280 nan 0.000 0.541 215 L N 0.034 121.181 121.223 -0.127 0.000 2.313 215 L HA -0.017 4.327 4.340 0.007 0.000 0.214 215 L C 1.652 178.406 176.870 -0.192 0.000 1.119 215 L CA 0.371 55.054 54.840 -0.261 0.000 0.809 215 L CB -0.067 41.717 42.059 -0.458 0.000 0.933 215 L HN -0.015 nan 8.230 nan 0.000 0.449 216 R N 0.000 120.417 120.500 -0.138 0.000 2.786 216 R HA 0.000 4.344 4.340 0.007 0.000 0.208 216 R CA 0.000 56.041 56.100 -0.099 0.000 0.921 216 R CB 0.000 30.245 30.300 -0.092 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535