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 1jr4_1_A DATA FIRST_RESID 3 DATA SEQUENCE DTKEQRILRY VQQNAKPGDP QSVLEAIDTY CTQKEWAMNV GDAKGQIMDA DATA SEQUENCE VIREYSPSLV LELGAYCGYS AVRMARLLQP GARLLTMEMN PDYAAITQQM DATA SEQUENCE LNFAGLQDKV TILNGASQDL IPQLKKKYDV DTLDMVFLDH WKDRYLPDTL DATA SEQUENCE LLEKCGLLRK GTVLLADNVI VPGTPDFLAY VRGSSSFECT HYSSYLEYMK DATA SEQUENCE VVDGLEKAIY QG 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.332 176.300 0.054 0.000 2.045 3 D CA 0.000 54.024 54.000 0.040 0.000 0.868 3 D CB 0.000 40.824 40.800 0.041 0.000 0.688 4 T N 2.823 117.411 114.554 0.056 0.000 2.910 4 T HA 0.141 4.492 4.350 0.001 0.000 0.293 4 T C 1.509 176.257 174.700 0.079 0.000 1.015 4 T CA -0.421 61.727 62.100 0.081 0.000 1.094 4 T CB 2.091 71.015 68.868 0.093 0.000 0.968 4 T HN 0.346 nan 8.240 nan 0.000 0.521 5 K N 1.187 121.653 120.400 0.110 0.000 2.211 5 K HA -0.136 4.185 4.320 0.001 0.000 0.203 5 K C 1.425 178.056 176.600 0.051 0.000 1.050 5 K CA 1.315 57.670 56.287 0.114 0.000 0.945 5 K CB 0.136 32.730 32.500 0.156 0.000 0.732 5 K HN 0.456 nan 8.250 nan 0.000 0.451 6 E N 1.047 121.275 120.200 0.046 0.000 2.015 6 E HA -0.210 4.140 4.350 0.001 0.000 0.191 6 E C 1.904 178.442 176.600 -0.103 0.000 0.991 6 E CA 1.714 58.072 56.400 -0.071 0.000 0.802 6 E CB -0.190 29.524 29.700 0.023 0.000 0.759 6 E HN 0.480 nan 8.360 nan 0.000 0.447 7 Q N 0.381 120.161 119.800 -0.033 0.000 2.364 7 Q HA -0.112 4.228 4.340 0.001 0.000 0.209 7 Q C 2.012 177.961 176.000 -0.084 0.000 0.977 7 Q CA 1.076 56.847 55.803 -0.053 0.000 0.885 7 Q CB -0.116 28.616 28.738 -0.010 0.000 0.941 7 Q HN 0.019 nan 8.270 nan 0.000 0.464 8 R N 1.121 121.574 120.500 -0.078 0.000 2.070 8 R HA -0.038 4.302 4.340 0.001 0.000 0.233 8 R C 2.172 178.292 176.300 -0.300 0.000 1.137 8 R CA 1.787 57.833 56.100 -0.091 0.000 0.945 8 R CB -0.198 30.115 30.300 0.021 0.000 0.845 8 R HN 0.372 nan 8.270 nan 0.000 0.430 9 I N 0.245 120.537 120.570 -0.463 0.000 2.252 9 I HA -0.271 3.900 4.170 0.001 0.000 0.245 9 I C 2.325 178.223 176.117 -0.365 0.000 1.102 9 I CA 0.993 61.878 61.300 -0.692 0.000 1.385 9 I CB -0.347 37.322 38.000 -0.552 0.000 1.064 9 I HN 0.244 nan 8.210 nan 0.000 0.414 10 L N 0.901 121.968 121.223 -0.260 0.000 2.079 10 L HA -0.260 4.080 4.340 0.001 0.000 0.210 10 L C 2.880 179.626 176.870 -0.206 0.000 1.081 10 L CA 1.527 56.240 54.840 -0.212 0.000 0.752 10 L CB -0.309 41.660 42.059 -0.150 0.000 0.896 10 L HN 0.265 nan 8.230 nan 0.000 0.433 11 R N -1.335 119.070 120.500 -0.159 0.000 2.062 11 R HA -0.245 4.095 4.340 0.001 0.000 0.229 11 R C 2.404 178.625 176.300 -0.132 0.000 1.128 11 R CA 1.675 57.703 56.100 -0.121 0.000 0.960 11 R CB -0.612 29.648 30.300 -0.067 0.000 0.855 11 R HN 0.344 nan 8.270 nan 0.000 0.432 12 Y N 1.099 121.243 120.300 -0.261 0.000 2.114 12 Y HA -0.287 4.264 4.550 0.001 0.000 0.282 12 Y C 2.006 177.773 175.900 -0.223 0.000 1.165 12 Y CA 2.080 60.045 58.100 -0.225 0.000 1.148 12 Y CB -0.346 37.903 38.460 -0.352 0.000 0.972 12 Y HN -0.118 nan 8.280 nan 0.000 0.504 13 V N 0.656 120.480 119.914 -0.150 0.000 2.407 13 V HA -0.348 3.773 4.120 0.001 0.000 0.248 13 V C 2.125 177.878 176.094 -0.568 0.000 1.055 13 V CA 2.342 64.448 62.300 -0.324 0.000 1.049 13 V CB -0.733 30.850 31.823 -0.400 0.000 0.662 13 V HN 0.504 nan 8.190 nan 0.000 0.455 14 Q N -0.541 118.953 119.800 -0.510 0.000 2.291 14 Q HA -0.176 4.164 4.340 0.001 0.000 0.205 14 Q C 2.052 177.993 176.000 -0.097 0.000 0.970 14 Q CA 1.120 56.721 55.803 -0.337 0.000 0.876 14 Q CB -0.072 28.573 28.738 -0.155 0.000 0.935 14 Q HN 0.709 nan 8.270 nan 0.000 0.455 15 Q N -0.723 118.963 119.800 -0.191 0.000 2.356 15 Q HA 0.114 4.455 4.340 0.001 0.000 0.205 15 Q C 0.773 176.639 176.000 -0.223 0.000 0.901 15 Q CA 0.209 55.913 55.803 -0.166 0.000 0.938 15 Q CB 0.691 29.319 28.738 -0.184 0.000 1.081 15 Q HN 0.315 nan 8.270 nan 0.000 0.517 16 N N -0.509 118.008 118.700 -0.305 0.000 2.129 16 N HA 0.161 4.901 4.740 0.001 0.000 0.222 16 N C -0.432 175.018 175.510 -0.099 0.000 1.303 16 N CA 0.153 53.036 53.050 -0.280 0.000 0.897 16 N CB 1.199 39.318 38.487 -0.612 0.000 1.093 16 N HN -0.016 nan 8.380 nan 0.000 0.501 17 A N 1.264 124.065 122.820 -0.032 0.000 2.310 17 A HA 0.313 4.633 4.320 0.001 0.000 0.299 17 A C 0.436 178.190 177.584 0.283 0.000 1.147 17 A CA -0.313 51.801 52.037 0.128 0.000 0.818 17 A CB 1.037 20.098 19.000 0.102 0.000 1.096 17 A HN -0.147 nan 8.150 nan 0.000 0.495 18 K N 2.812 123.315 120.400 0.171 0.000 2.363 18 K HA 0.191 4.512 4.320 0.001 0.000 0.289 18 K C -2.582 174.041 176.600 0.037 0.000 1.063 18 K CA -1.739 54.597 56.287 0.082 0.000 0.967 18 K CB 0.034 32.555 32.500 0.035 0.000 0.987 18 K HN 0.333 nan 8.250 nan 0.000 0.473 19 P HA -0.085 nan 4.420 nan 0.000 0.267 19 P C 0.280 177.369 177.300 -0.353 0.000 1.195 19 P CA 0.776 63.482 63.100 -0.657 0.000 0.773 19 P CB 0.384 31.722 31.700 -0.603 0.000 0.837 20 G N 1.304 109.877 108.800 -0.378 0.000 2.269 20 G HA2 -0.278 3.682 3.960 0.001 0.000 0.277 20 G HA3 -0.278 3.682 3.960 0.001 0.000 0.277 20 G C -0.018 174.832 174.900 -0.084 0.000 1.008 20 G CA 0.583 45.578 45.100 -0.176 0.000 0.774 20 G HN 0.688 nan 8.290 nan 0.000 0.511 21 D N -0.849 119.528 120.400 -0.038 0.000 2.434 21 D HA 0.534 5.174 4.640 0.001 0.000 0.275 21 D C -0.550 175.767 176.300 0.028 0.000 1.172 21 D CA -2.067 51.932 54.000 -0.002 0.000 0.916 21 D CB 0.955 41.759 40.800 0.007 0.000 1.041 21 D HN 0.045 nan 8.370 nan 0.000 0.501 22 P HA -0.274 nan 4.420 nan 0.000 0.220 22 P C 1.268 178.553 177.300 -0.025 0.000 1.155 22 P CA 1.151 64.244 63.100 -0.013 0.000 0.880 22 P CB 0.305 31.982 31.700 -0.039 0.000 0.790 23 Q N -0.565 119.224 119.800 -0.018 0.000 2.030 23 Q HA -0.170 4.170 4.340 0.001 0.000 0.204 23 Q C 2.405 178.411 176.000 0.009 0.000 0.986 23 Q CA 2.338 58.133 55.803 -0.014 0.000 0.843 23 Q CB -1.420 27.314 28.738 -0.006 0.000 0.904 23 Q HN 0.089 nan 8.270 nan 0.000 0.420 24 S N -1.362 114.357 115.700 0.032 0.000 2.370 24 S HA -0.136 4.334 4.470 0.001 0.000 0.226 24 S C 1.881 176.520 174.600 0.065 0.000 1.033 24 S CA 1.310 59.544 58.200 0.057 0.000 1.011 24 S CB -0.445 62.800 63.200 0.075 0.000 0.852 24 S HN 0.295 nan 8.310 nan 0.000 0.457 25 V N 2.350 122.303 119.914 0.065 0.000 2.252 25 V HA -0.220 3.900 4.120 0.001 0.000 0.249 25 V C 2.416 178.516 176.094 0.010 0.000 1.056 25 V CA 2.178 64.498 62.300 0.032 0.000 1.022 25 V CB -0.797 31.044 31.823 0.029 0.000 0.641 25 V HN 0.499 nan 8.190 nan 0.000 0.445 26 L N -0.372 120.826 121.223 -0.042 0.000 2.043 26 L HA -0.253 4.087 4.340 0.001 0.000 0.212 26 L C 2.567 179.507 176.870 0.116 0.000 1.075 26 L CA 1.909 56.710 54.840 -0.066 0.000 0.752 26 L CB -0.686 41.273 42.059 -0.167 0.000 0.891 26 L HN 0.440 nan 8.230 nan 0.000 0.432 27 E N -0.236 120.020 120.200 0.094 0.000 2.208 27 E HA -0.132 4.218 4.350 0.001 0.000 0.193 27 E C 2.256 178.948 176.600 0.152 0.000 0.988 27 E CA 0.843 57.317 56.400 0.124 0.000 0.828 27 E CB -0.048 29.707 29.700 0.092 0.000 0.763 27 E HN 0.508 nan 8.360 nan 0.000 0.478 28 A N 1.397 124.312 122.820 0.159 0.000 1.854 28 A HA -0.128 4.193 4.320 0.001 0.000 0.214 28 A C 2.171 179.871 177.584 0.193 0.000 1.192 28 A CA 0.830 53.025 52.037 0.263 0.000 0.611 28 A CB -0.534 18.596 19.000 0.216 0.000 0.832 28 A HN 0.098 nan 8.150 nan 0.000 0.442 29 I N 0.128 120.779 120.570 0.135 0.000 2.151 29 I HA -0.288 3.882 4.170 0.001 0.000 0.243 29 I C 1.943 178.089 176.117 0.048 0.000 1.080 29 I CA 1.677 63.028 61.300 0.084 0.000 1.339 29 I CB -0.547 37.593 38.000 0.234 0.000 1.039 29 I HN 0.297 nan 8.210 nan 0.000 0.409 30 D N 0.554 121.056 120.400 0.171 0.000 2.097 30 D HA -0.153 4.487 4.640 0.001 0.000 0.195 30 D C 2.308 178.603 176.300 -0.009 0.000 0.989 30 D CA 2.263 56.362 54.000 0.164 0.000 0.827 30 D CB -0.365 40.614 40.800 0.299 0.000 0.966 30 D HN 0.436 nan 8.370 nan 0.000 0.456 31 T N -1.240 113.329 114.554 0.025 0.000 2.746 31 T HA -0.234 4.117 4.350 0.001 0.000 0.267 31 T C 2.102 176.703 174.700 -0.164 0.000 1.039 31 T CA 0.989 63.076 62.100 -0.022 0.000 1.142 31 T CB -0.973 67.933 68.868 0.064 0.000 0.866 31 T HN 0.165 nan 8.240 nan 0.000 0.444 32 Y N 1.476 121.520 120.300 -0.428 0.000 2.128 32 Y HA -0.155 4.395 4.550 -0.000 0.000 0.284 32 Y C 2.462 178.087 175.900 -0.458 0.000 1.154 32 Y CA 1.109 58.842 58.100 -0.612 0.000 1.149 32 Y CB -0.726 37.204 38.460 -0.884 0.000 0.976 32 Y HN 0.326 nan 8.280 nan 0.000 0.505 33 C N -0.194 118.859 119.300 -0.413 0.000 2.472 33 C HA -0.034 4.426 4.460 0.001 0.000 0.278 33 C C 2.380 176.957 174.990 -0.689 0.000 1.447 33 C CA 1.316 59.909 59.018 -0.709 0.000 1.773 33 C CB -1.452 25.481 27.740 -1.345 0.000 1.793 33 C HN 0.628 nan 8.230 nan 0.000 0.544 34 T N 1.085 115.370 114.554 -0.448 0.000 2.953 34 T HA -0.088 4.263 4.350 0.001 0.000 0.247 34 T C 1.719 176.342 174.700 -0.129 0.000 1.029 34 T CA 0.957 62.951 62.100 -0.177 0.000 1.144 34 T CB -0.201 68.645 68.868 -0.036 0.000 0.870 34 T HN 0.757 nan 8.240 nan 0.000 0.446 35 Q N -0.054 119.639 119.800 -0.179 0.000 2.247 35 Q HA 0.386 4.726 4.340 0.001 0.000 0.204 35 Q C 0.940 176.809 176.000 -0.220 0.000 0.872 35 Q CA 0.161 55.875 55.803 -0.148 0.000 0.951 35 Q CB 0.440 29.118 28.738 -0.101 0.000 1.099 35 Q HN 0.241 nan 8.270 nan 0.000 0.501 36 K N 0.477 120.668 120.400 -0.348 0.000 3.340 36 K HA 0.257 4.578 4.320 0.001 0.000 0.291 36 K C -0.539 175.853 176.600 -0.347 0.000 1.512 36 K CA -0.495 55.537 56.287 -0.424 0.000 1.268 36 K CB 0.782 32.816 32.500 -0.776 0.000 2.947 36 K HN -0.007 nan 8.250 nan 0.000 0.848 37 E N 0.333 120.237 120.200 -0.492 0.000 2.242 37 E HA 0.133 4.483 4.350 0.001 0.000 0.275 37 E C -1.426 175.127 176.600 -0.079 0.000 1.002 37 E CA -0.518 55.775 56.400 -0.177 0.000 0.841 37 E CB 1.382 31.043 29.700 -0.066 0.000 1.109 37 E HN 0.200 nan 8.360 nan 0.000 0.394 38 W N 1.696 122.934 121.300 -0.104 0.000 2.375 38 W HA 0.518 5.179 4.660 0.001 0.000 0.336 38 W C -0.935 175.607 176.519 0.038 0.000 1.160 38 W CA -0.249 57.062 57.345 -0.056 0.000 1.266 38 W CB 0.977 30.447 29.460 0.017 0.000 1.195 38 W HN 0.505 nan 8.180 nan 0.000 0.599 39 A N 5.755 128.116 122.820 -0.765 0.000 2.606 39 A HA 0.470 4.790 4.320 0.001 0.000 0.293 39 A C -0.568 176.292 177.584 -1.207 0.000 1.082 39 A CA -0.984 50.699 52.037 -0.591 0.000 0.685 39 A CB 1.281 20.203 19.000 -0.129 0.000 1.284 39 A HN 0.861 nan 8.150 nan 0.000 0.408 40 M N 1.659 120.880 119.600 -0.631 0.000 3.742 40 M HA 0.271 4.751 4.480 0.001 0.000 0.197 40 M C -0.781 175.414 176.300 -0.174 0.000 1.417 40 M CA -0.038 54.987 55.300 -0.459 0.000 1.653 40 M CB -1.160 31.285 32.600 -0.258 0.000 1.079 40 M HN 0.402 nan 8.290 nan 0.000 0.558 41 N N 1.424 120.006 118.700 -0.196 0.000 2.473 41 N HA 0.150 4.890 4.740 0.001 0.000 0.291 41 N C 1.560 176.862 175.510 -0.346 0.000 1.083 41 N CA -0.254 52.661 53.050 -0.224 0.000 0.951 41 N CB 2.308 40.544 38.487 -0.417 0.000 1.164 41 N HN 0.426 nan 8.380 nan 0.000 0.480 42 V N 0.419 120.213 119.914 -0.200 0.000 2.439 42 V HA -0.049 4.071 4.120 0.001 0.000 0.253 42 V C 1.033 176.962 176.094 -0.275 0.000 1.074 42 V CA 1.613 63.856 62.300 -0.095 0.000 1.076 42 V CB -1.550 30.347 31.823 0.123 0.000 0.664 42 V HN 0.972 nan 8.190 nan 0.000 0.461 43 G N -0.406 108.072 108.800 -0.536 0.000 2.710 43 G HA2 -0.245 3.715 3.960 0.001 0.000 0.668 43 G HA3 -0.245 3.715 3.960 0.001 0.000 0.668 43 G C -0.155 174.697 174.900 -0.081 0.000 1.320 43 G CA 0.342 45.127 45.100 -0.525 0.000 0.860 43 G HN 0.616 nan 8.290 nan 0.000 0.538 44 D N -0.560 119.832 120.400 -0.012 0.000 2.183 44 D HA 0.308 4.949 4.640 0.001 0.000 0.205 44 D C 2.650 178.983 176.300 0.054 0.000 0.962 44 D CA 2.175 56.231 54.000 0.095 0.000 0.849 44 D CB -0.205 40.661 40.800 0.110 0.000 0.978 44 D HN 0.941 nan 8.370 nan 0.000 0.488 45 A N 0.837 123.675 122.820 0.029 0.000 1.841 45 A HA -0.199 4.121 4.320 0.001 0.000 0.216 45 A C 2.119 179.732 177.584 0.049 0.000 1.199 45 A CA 1.662 53.734 52.037 0.060 0.000 0.621 45 A CB -0.568 18.492 19.000 0.101 0.000 0.835 45 A HN 0.175 nan 8.150 nan 0.000 0.445 46 K N -0.758 119.661 120.400 0.032 0.000 2.211 46 K HA -0.047 4.273 4.320 0.001 0.000 0.203 46 K C 2.048 178.659 176.600 0.018 0.000 1.050 46 K CA 0.756 57.060 56.287 0.029 0.000 0.945 46 K CB -0.376 32.149 32.500 0.042 0.000 0.732 46 K HN 0.497 nan 8.250 nan 0.000 0.451 47 G N 1.384 110.206 108.800 0.036 0.000 2.446 47 G HA2 -0.298 3.662 3.960 0.001 0.000 0.217 47 G HA3 -0.298 3.662 3.960 0.001 0.000 0.217 47 G C 1.305 176.200 174.900 -0.008 0.000 1.168 47 G CA 0.564 45.688 45.100 0.039 0.000 0.771 47 G HN 0.321 nan 8.290 nan 0.000 0.551 48 Q N -0.348 119.457 119.800 0.009 0.000 2.170 48 Q HA 0.013 4.353 4.340 0.001 0.000 0.203 48 Q C 2.580 178.565 176.000 -0.025 0.000 0.976 48 Q CA 0.757 56.559 55.803 -0.003 0.000 0.858 48 Q CB -0.147 28.602 28.738 0.019 0.000 0.907 48 Q HN 0.559 nan 8.270 nan 0.000 0.433 49 I N -0.026 120.524 120.570 -0.033 0.000 2.233 49 I HA -0.272 3.898 4.170 0.001 0.000 0.243 49 I C 2.319 178.363 176.117 -0.123 0.000 1.093 49 I CA 0.914 62.164 61.300 -0.083 0.000 1.380 49 I CB -0.203 37.740 38.000 -0.095 0.000 1.067 49 I HN 0.280 nan 8.210 nan 0.000 0.413 50 M N 0.501 120.035 119.600 -0.110 0.000 2.073 50 M HA -0.281 4.200 4.480 0.001 0.000 0.258 50 M C 1.929 178.160 176.300 -0.115 0.000 1.070 50 M CA 1.946 57.160 55.300 -0.143 0.000 1.103 50 M CB -0.664 31.810 32.600 -0.211 0.000 1.321 50 M HN 0.215 nan 8.290 nan 0.000 0.405 51 D N 0.460 120.803 120.400 -0.095 0.000 2.116 51 D HA -0.161 4.479 4.640 0.001 0.000 0.193 51 D C 1.943 178.208 176.300 -0.058 0.000 0.998 51 D CA 1.858 55.814 54.000 -0.074 0.000 0.836 51 D CB -0.399 40.367 40.800 -0.057 0.000 0.951 51 D HN 0.412 nan 8.370 nan 0.000 0.449 52 A N 0.733 123.518 122.820 -0.058 0.000 1.877 52 A HA -0.143 4.178 4.320 0.001 0.000 0.216 52 A C 2.613 180.163 177.584 -0.056 0.000 1.186 52 A CA 1.422 53.427 52.037 -0.053 0.000 0.620 52 A CB -0.803 18.169 19.000 -0.046 0.000 0.822 52 A HN 0.156 nan 8.150 nan 0.000 0.443 53 V N 0.250 120.128 119.914 -0.059 0.000 2.295 53 V HA -0.268 3.852 4.120 0.001 0.000 0.246 53 V C 2.439 178.605 176.094 0.119 0.000 1.049 53 V CA 2.012 64.333 62.300 0.035 0.000 1.024 53 V CB -0.689 31.144 31.823 0.016 0.000 0.648 53 V HN 0.573 nan 8.190 nan 0.000 0.447 54 I N -0.514 120.083 120.570 0.046 0.000 2.163 54 I HA -0.294 3.877 4.170 0.001 0.000 0.243 54 I C 2.800 178.935 176.117 0.030 0.000 1.085 54 I CA 1.706 63.036 61.300 0.049 0.000 1.347 54 I CB -0.472 37.514 38.000 -0.023 0.000 1.044 54 I HN 0.238 nan 8.210 nan 0.000 0.408 55 R N 0.328 120.818 120.500 -0.018 0.000 2.091 55 R HA -0.226 4.115 4.340 0.001 0.000 0.238 55 R C 2.235 178.491 176.300 -0.074 0.000 1.136 55 R CA 1.671 57.748 56.100 -0.038 0.000 0.959 55 R CB -0.402 29.871 30.300 -0.046 0.000 0.856 55 R HN 0.478 nan 8.270 nan 0.000 0.437 56 E N 0.044 120.158 120.200 -0.143 0.000 2.038 56 E HA -0.213 4.137 4.350 0.001 0.000 0.195 56 E C 1.367 177.745 176.600 -0.371 0.000 1.000 56 E CA 1.460 57.666 56.400 -0.323 0.000 0.803 56 E CB -0.034 29.333 29.700 -0.555 0.000 0.750 56 E HN 0.368 nan 8.360 nan 0.000 0.448 57 Y N 0.764 121.065 120.300 0.002 0.000 2.517 57 Y HA 0.049 4.599 4.550 0.001 0.000 0.281 57 Y C 0.992 176.894 175.900 0.004 0.000 1.125 57 Y CA 0.734 58.840 58.100 0.009 0.000 1.283 57 Y CB -0.032 38.438 38.460 0.016 0.000 1.042 57 Y HN 0.004 nan 8.280 nan 0.000 0.547 58 S N 0.235 115.996 115.700 0.101 0.000 3.247 58 S HA -0.157 4.313 4.470 0.001 0.000 0.341 58 S C -2.418 172.225 174.600 0.071 0.000 0.924 58 S CA -0.305 57.929 58.200 0.056 0.000 1.323 58 S CB -1.947 61.267 63.200 0.023 0.000 0.918 58 S HN 0.312 nan 8.310 nan 0.000 0.523 59 P HA 0.286 nan 4.420 nan 0.000 0.272 59 P C 0.616 177.936 177.300 0.033 0.000 1.223 59 P CA -0.463 62.673 63.100 0.061 0.000 0.784 59 P CB 1.133 32.863 31.700 0.050 0.000 0.923 60 S N 1.104 116.821 115.700 0.028 0.000 2.427 60 S HA 0.113 4.583 4.470 0.001 0.000 0.224 60 S C 0.856 175.462 174.600 0.011 0.000 1.047 60 S CA 0.304 58.515 58.200 0.018 0.000 0.953 60 S CB -0.070 63.142 63.200 0.020 0.000 0.824 60 S HN 0.420 nan 8.310 nan 0.000 0.502 61 L N 2.597 123.826 121.223 0.010 0.000 2.343 61 L HA 0.548 4.888 4.340 0.001 0.000 0.278 61 L C -1.824 175.043 176.870 -0.005 0.000 0.996 61 L CA -0.443 54.398 54.840 0.002 0.000 0.831 61 L CB 1.626 43.687 42.059 0.003 0.000 1.232 61 L HN -0.010 nan 8.230 nan 0.000 0.413 62 V N 5.729 125.635 119.914 -0.013 0.000 2.540 62 V HA 0.407 4.528 4.120 0.001 0.000 0.302 62 V C -0.218 175.858 176.094 -0.029 0.000 1.035 62 V CA -0.580 61.710 62.300 -0.016 0.000 0.873 62 V CB 2.263 34.078 31.823 -0.013 0.000 0.992 62 V HN 0.587 nan 8.190 nan 0.000 0.428 63 L N 4.046 125.249 121.223 -0.034 0.000 2.282 63 L HA 0.607 4.947 4.340 0.001 0.000 0.288 63 L C -0.002 176.840 176.870 -0.047 0.000 1.033 63 L CA -0.166 54.637 54.840 -0.062 0.000 0.807 63 L CB 1.387 43.396 42.059 -0.084 0.000 1.209 63 L HN 0.813 nan 8.230 nan 0.000 0.423 64 E N 5.460 125.627 120.200 -0.054 0.000 2.166 64 E HA 0.409 4.760 4.350 0.001 0.000 0.275 64 E C -1.518 174.990 176.600 -0.153 0.000 0.941 64 E CA -0.707 55.682 56.400 -0.018 0.000 0.784 64 E CB 1.518 31.244 29.700 0.044 0.000 1.115 64 E HN 0.603 nan 8.360 nan 0.000 0.399 65 L N 4.220 125.272 121.223 -0.285 0.000 2.277 65 L HA 0.544 4.884 4.340 0.001 0.000 0.284 65 L C 0.116 176.733 176.870 -0.421 0.000 1.028 65 L CA -0.486 54.036 54.840 -0.529 0.000 0.835 65 L CB 1.390 42.831 42.059 -1.031 0.000 1.215 65 L HN 0.864 nan 8.230 nan 0.000 0.425 66 G N 2.303 110.953 108.800 -0.249 0.000 3.436 66 G HA2 0.018 3.978 3.960 0.001 0.000 0.685 66 G HA3 0.018 3.978 3.960 0.001 0.000 0.685 66 G C 0.214 175.103 174.900 -0.017 0.000 1.039 66 G CA -0.167 44.864 45.100 -0.116 0.000 0.879 66 G HN 0.837 nan 8.290 nan 0.000 0.478 67 A N 3.316 126.149 122.820 0.022 0.000 2.035 67 A HA 0.617 4.937 4.320 0.001 0.000 0.208 67 A C 1.315 178.978 177.584 0.131 0.000 1.206 67 A CA 1.509 53.588 52.037 0.069 0.000 0.773 67 A CB -0.165 18.859 19.000 0.041 0.000 0.878 67 A HN 2.301 nan 8.150 nan 0.000 0.469 68 Y N -1.244 119.000 120.300 -0.092 0.000 2.851 68 Y HA -0.536 4.014 4.550 0.001 0.000 0.469 68 Y C 1.456 177.232 175.900 -0.207 0.000 1.167 68 Y CA 1.335 59.272 58.100 -0.271 0.000 2.635 68 Y CB -1.293 37.021 38.460 -0.244 0.000 1.196 68 Y HN 0.273 nan 8.280 nan 0.000 0.625 69 C N 1.789 120.801 119.300 -0.481 0.000 2.673 69 C HA 0.398 4.859 4.460 0.001 0.000 0.274 69 C C 1.569 176.474 174.990 -0.143 0.000 1.276 69 C CA 0.844 59.607 59.018 -0.425 0.000 1.701 69 C CB -0.655 26.710 27.740 -0.625 0.000 1.836 69 C HN 1.214 nan 8.230 nan 0.000 0.596 70 G N 0.009 108.789 108.800 -0.034 0.000 2.179 70 G HA2 -0.417 3.544 3.960 0.001 0.000 0.260 70 G HA3 -0.417 3.544 3.960 0.001 0.000 0.260 70 G C 0.567 175.480 174.900 0.022 0.000 0.977 70 G CA 0.598 45.698 45.100 -0.000 0.000 0.641 70 G HN 0.494 nan 8.290 nan 0.000 0.533 71 Y N 2.712 122.977 120.300 -0.058 0.000 2.040 71 Y HA -0.237 4.313 4.550 0.000 0.000 0.275 71 Y C 2.954 178.831 175.900 -0.039 0.000 1.171 71 Y CA 3.486 61.562 58.100 -0.040 0.000 1.123 71 Y CB -0.526 37.925 38.460 -0.015 0.000 0.963 71 Y HN 0.644 nan 8.280 nan 0.000 0.493 72 S N -0.026 115.811 115.700 0.228 0.000 2.481 72 S HA -0.020 4.450 4.470 0.001 0.000 0.231 72 S C 2.057 176.593 174.600 -0.106 0.000 0.996 72 S CA 0.541 58.759 58.200 0.030 0.000 0.942 72 S CB -0.769 62.473 63.200 0.070 0.000 0.768 72 S HN 0.538 nan 8.310 nan 0.000 0.520 73 A N 1.306 124.098 122.820 -0.047 0.000 1.968 73 A HA 0.188 4.509 4.320 0.001 0.000 0.217 73 A C 2.276 179.800 177.584 -0.099 0.000 1.169 73 A CA 1.238 53.240 52.037 -0.060 0.000 0.638 73 A CB -0.731 18.255 19.000 -0.024 0.000 0.812 73 A HN 0.434 nan 8.150 nan 0.000 0.446 74 V N -0.398 119.434 119.914 -0.138 0.000 2.346 74 V HA -0.156 3.964 4.120 0.001 0.000 0.244 74 V C 2.560 178.537 176.094 -0.195 0.000 1.037 74 V CA 2.040 64.246 62.300 -0.157 0.000 1.029 74 V CB -0.714 30.996 31.823 -0.189 0.000 0.663 74 V HN 0.617 nan 8.190 nan 0.000 0.454 75 R N -0.067 120.263 120.500 -0.284 0.000 2.096 75 R HA -0.177 4.163 4.340 0.001 0.000 0.240 75 R C 2.228 178.416 176.300 -0.187 0.000 1.139 75 R CA 2.117 58.058 56.100 -0.265 0.000 0.952 75 R CB -0.328 29.794 30.300 -0.297 0.000 0.854 75 R HN 0.441 nan 8.270 nan 0.000 0.436 76 M N -1.085 118.402 119.600 -0.188 0.000 2.160 76 M HA 0.010 4.491 4.480 0.001 0.000 0.264 76 M C 2.363 178.600 176.300 -0.105 0.000 1.073 76 M CA 1.584 56.790 55.300 -0.156 0.000 1.142 76 M CB -0.145 32.350 32.600 -0.176 0.000 1.358 76 M HN 0.311 nan 8.290 nan 0.000 0.422 77 A N 1.248 124.012 122.820 -0.093 0.000 1.933 77 A HA -0.185 4.136 4.320 0.001 0.000 0.218 77 A C 2.110 179.658 177.584 -0.060 0.000 1.175 77 A CA 1.798 53.795 52.037 -0.066 0.000 0.628 77 A CB -0.836 18.130 19.000 -0.056 0.000 0.814 77 A HN 0.602 nan 8.150 nan 0.000 0.444 78 R N -0.158 120.298 120.500 -0.072 0.000 2.241 78 R HA 0.013 4.354 4.340 0.001 0.000 0.224 78 R C 0.892 177.160 176.300 -0.053 0.000 1.101 78 R CA 1.618 57.681 56.100 -0.061 0.000 0.995 78 R CB -0.466 29.791 30.300 -0.071 0.000 0.870 78 R HN 0.460 nan 8.270 nan 0.000 0.463 79 L N 1.193 122.381 121.223 -0.058 0.000 2.667 79 L HA 0.308 4.648 4.340 0.001 0.000 0.232 79 L C 0.183 177.031 176.870 -0.036 0.000 1.138 79 L CA -0.410 54.402 54.840 -0.047 0.000 0.921 79 L CB 0.295 42.321 42.059 -0.055 0.000 1.180 79 L HN 0.095 nan 8.230 nan 0.000 0.487 80 L N 1.212 122.414 121.223 -0.035 0.000 2.349 80 L HA 0.153 4.493 4.340 0.001 0.000 0.275 80 L C 0.623 177.482 176.870 -0.018 0.000 1.115 80 L CA -0.239 54.587 54.840 -0.024 0.000 0.820 80 L CB 0.987 43.031 42.059 -0.024 0.000 1.135 80 L HN 0.277 nan 8.230 nan 0.000 0.445 81 Q N 3.229 123.022 119.800 -0.011 0.000 2.417 81 Q HA 0.319 4.660 4.340 0.001 0.000 0.241 81 Q C -2.429 173.567 176.000 -0.008 0.000 1.008 81 Q CA -1.931 53.867 55.803 -0.009 0.000 0.901 81 Q CB -0.323 28.413 28.738 -0.003 0.000 1.259 81 Q HN 0.308 nan 8.270 nan 0.000 0.489 82 P HA 0.009 nan 4.420 nan 0.000 0.263 82 P C 0.439 177.737 177.300 -0.003 0.000 1.195 82 P CA 1.520 64.616 63.100 -0.006 0.000 0.762 82 P CB 0.488 32.184 31.700 -0.007 0.000 0.799 83 G N 2.380 111.178 108.800 -0.002 0.000 2.279 83 G HA2 -0.185 3.775 3.960 0.001 0.000 0.223 83 G HA3 -0.185 3.775 3.960 0.001 0.000 0.223 83 G C 0.447 175.349 174.900 0.003 0.000 1.015 83 G CA -0.077 45.024 45.100 0.001 0.000 0.621 83 G HN 0.830 nan 8.290 nan 0.000 0.506 84 A N 0.622 123.442 122.820 0.000 0.000 2.511 84 A HA 0.659 4.979 4.320 0.001 0.000 0.242 84 A C 0.581 178.163 177.584 -0.003 0.000 1.069 84 A CA 1.214 53.251 52.037 0.000 0.000 0.763 84 A CB 0.273 19.272 19.000 -0.002 0.000 1.001 84 A HN 0.917 nan 8.150 nan 0.000 0.498 85 R N 1.567 122.066 120.500 -0.001 0.000 2.686 85 R HA 0.637 4.978 4.340 0.001 0.000 0.286 85 R C -1.745 174.547 176.300 -0.013 0.000 0.969 85 R CA -0.753 55.344 56.100 -0.004 0.000 0.898 85 R CB 1.271 31.575 30.300 0.007 0.000 1.183 85 R HN 0.669 nan 8.270 nan 0.000 0.456 86 L N 4.565 125.776 121.223 -0.020 0.000 2.333 86 L HA 0.479 4.819 4.340 0.001 0.000 0.280 86 L C -1.871 174.972 176.870 -0.045 0.000 1.004 86 L CA -0.628 54.192 54.840 -0.032 0.000 0.820 86 L CB 1.573 43.610 42.059 -0.036 0.000 1.247 86 L HN 0.495 nan 8.230 nan 0.000 0.416 87 L N 4.365 125.548 121.223 -0.067 0.000 2.296 87 L HA 0.665 5.005 4.340 0.001 0.000 0.286 87 L C 0.210 177.013 176.870 -0.110 0.000 1.023 87 L CA -0.068 54.704 54.840 -0.113 0.000 0.812 87 L CB 1.417 43.376 42.059 -0.168 0.000 1.223 87 L HN 0.731 nan 8.230 nan 0.000 0.421 88 T N 4.974 119.462 114.554 -0.109 0.000 2.840 88 T HA 0.630 4.980 4.350 0.001 0.000 0.287 88 T C -0.434 174.201 174.700 -0.108 0.000 0.991 88 T CA -0.554 61.491 62.100 -0.092 0.000 0.964 88 T CB 0.367 69.208 68.868 -0.046 0.000 0.954 88 T HN 0.441 nan 8.240 nan 0.000 0.438 89 M N 4.012 123.533 119.600 -0.132 0.000 2.144 89 M HA 0.532 5.013 4.480 0.001 0.000 0.356 89 M C -0.361 175.881 176.300 -0.098 0.000 1.217 89 M CA -0.627 54.598 55.300 -0.125 0.000 1.087 89 M CB 1.210 33.718 32.600 -0.153 0.000 1.609 89 M HN 0.517 nan 8.290 nan 0.000 0.467 90 E N 3.630 123.796 120.200 -0.056 0.000 2.265 90 E HA 0.286 4.636 4.350 0.001 0.000 0.262 90 E C 0.048 176.636 176.600 -0.018 0.000 0.889 90 E CA -0.429 55.956 56.400 -0.024 0.000 0.789 90 E CB 1.269 30.989 29.700 0.033 0.000 1.221 90 E HN 0.775 nan 8.360 nan 0.000 0.414 91 M N 2.456 122.031 119.600 -0.041 0.000 2.349 91 M HA 0.213 4.693 4.480 0.001 0.000 0.266 91 M C 0.614 176.898 176.300 -0.027 0.000 1.076 91 M CA 0.522 55.803 55.300 -0.032 0.000 1.126 91 M CB 0.098 32.673 32.600 -0.041 0.000 1.392 91 M HN 0.205 nan 8.290 nan 0.000 0.440 92 N N 3.157 121.837 118.700 -0.033 0.000 2.411 92 N HA 0.161 4.901 4.740 0.001 0.000 0.259 92 N C -1.887 173.576 175.510 -0.079 0.000 1.103 92 N CA -1.597 51.382 53.050 -0.119 0.000 0.954 92 N CB 1.224 39.505 38.487 -0.344 0.000 1.085 92 N HN 0.099 nan 8.380 nan 0.000 0.485 93 P HA -0.112 nan 4.420 nan 0.000 0.218 93 P C 0.293 177.576 177.300 -0.028 0.000 1.149 93 P CA 1.111 64.192 63.100 -0.033 0.000 0.817 93 P CB 0.543 32.226 31.700 -0.029 0.000 0.785 94 D N -0.965 119.378 120.400 -0.095 0.000 2.178 94 D HA -0.133 4.508 4.640 0.001 0.000 0.202 94 D C 2.265 178.633 176.300 0.113 0.000 0.974 94 D CA 1.079 55.053 54.000 -0.043 0.000 0.841 94 D CB -0.722 40.007 40.800 -0.119 0.000 0.953 94 D HN 0.404 nan 8.370 nan 0.000 0.478 95 Y N 1.060 121.378 120.300 0.029 0.000 2.206 95 Y HA -0.016 4.535 4.550 0.001 0.000 0.292 95 Y C 2.652 178.553 175.900 0.002 0.000 1.123 95 Y CA 0.302 58.417 58.100 0.027 0.000 1.142 95 Y CB -0.019 38.493 38.460 0.087 0.000 1.006 95 Y HN -0.088 nan 8.280 nan 0.000 0.518 96 A N 0.436 123.356 122.820 0.168 0.000 2.070 96 A HA -0.152 4.168 4.320 0.001 0.000 0.220 96 A C 2.259 179.878 177.584 0.058 0.000 1.159 96 A CA 1.556 53.643 52.037 0.084 0.000 0.656 96 A CB -0.809 18.221 19.000 0.050 0.000 0.800 96 A HN 0.449 nan 8.150 nan 0.000 0.453 97 A N 0.040 122.897 122.820 0.062 0.000 1.843 97 A HA 0.055 4.375 4.320 0.001 0.000 0.213 97 A C 2.072 179.674 177.584 0.030 0.000 1.202 97 A CA 1.213 53.273 52.037 0.039 0.000 0.607 97 A CB -0.559 18.461 19.000 0.033 0.000 0.847 97 A HN 0.415 nan 8.150 nan 0.000 0.445 98 I N -0.112 120.479 120.570 0.036 0.000 2.208 98 I HA -0.264 3.906 4.170 0.001 0.000 0.245 98 I C 2.611 178.713 176.117 -0.026 0.000 1.097 98 I CA 1.843 63.138 61.300 -0.008 0.000 1.363 98 I CB -0.622 37.357 38.000 -0.035 0.000 1.051 98 I HN 0.286 nan 8.210 nan 0.000 0.413 99 T N -0.192 114.356 114.554 -0.010 0.000 2.652 99 T HA -0.301 4.050 4.350 0.001 0.000 0.267 99 T C 1.801 176.499 174.700 -0.003 0.000 1.039 99 T CA 1.828 63.919 62.100 -0.015 0.000 1.153 99 T CB -0.284 68.588 68.868 0.007 0.000 0.863 99 T HN 0.276 nan 8.240 nan 0.000 0.428 100 Q N 1.095 120.901 119.800 0.010 0.000 2.112 100 Q HA -0.158 4.183 4.340 0.001 0.000 0.206 100 Q C 2.224 178.236 176.000 0.020 0.000 0.987 100 Q CA 1.781 57.593 55.803 0.015 0.000 0.858 100 Q CB -0.287 28.462 28.738 0.020 0.000 0.905 100 Q HN 0.623 nan 8.270 nan 0.000 0.420 101 Q N -0.971 118.840 119.800 0.017 0.000 2.046 101 Q HA -0.146 4.194 4.340 0.001 0.000 0.200 101 Q C 2.114 178.143 176.000 0.048 0.000 0.975 101 Q CA 1.433 57.256 55.803 0.033 0.000 0.836 101 Q CB -0.240 28.506 28.738 0.014 0.000 0.896 101 Q HN 0.361 nan 8.270 nan 0.000 0.428 102 M N 0.893 120.493 119.600 -0.000 0.000 2.108 102 M HA -0.213 4.267 4.480 0.001 0.000 0.257 102 M C 1.803 178.131 176.300 0.046 0.000 1.071 102 M CA 1.674 56.965 55.300 -0.015 0.000 1.093 102 M CB -0.240 32.328 32.600 -0.054 0.000 1.345 102 M HN 0.153 nan 8.290 nan 0.000 0.403 103 L N -0.877 120.365 121.223 0.031 0.000 2.072 103 L HA -0.196 4.144 4.340 0.001 0.000 0.205 103 L C 2.138 179.038 176.870 0.051 0.000 1.079 103 L CA 0.857 55.714 54.840 0.029 0.000 0.752 103 L CB -0.876 41.188 42.059 0.008 0.000 0.906 103 L HN 0.326 nan 8.230 nan 0.000 0.436 104 N N -0.040 118.696 118.700 0.060 0.000 2.166 104 N HA -0.224 4.516 4.740 0.001 0.000 0.186 104 N C 1.747 177.300 175.510 0.072 0.000 1.019 104 N CA 1.392 54.473 53.050 0.053 0.000 0.856 104 N CB -0.297 38.220 38.487 0.051 0.000 0.993 104 N HN 0.234 nan 8.380 nan 0.000 0.426 105 F N 1.361 121.291 119.950 -0.032 0.000 2.325 105 F HA 0.076 4.603 4.527 -0.001 0.000 0.299 105 F C 1.950 177.728 175.800 -0.037 0.000 1.090 105 F CA 0.665 58.644 58.000 -0.034 0.000 1.392 105 F CB 0.046 39.023 39.000 -0.037 0.000 1.053 105 F HN -0.024 nan 8.300 nan 0.000 0.521 106 A N -0.518 122.402 122.820 0.167 0.000 2.275 106 A HA 0.405 4.726 4.320 0.001 0.000 0.212 106 A C 1.884 179.459 177.584 -0.014 0.000 1.201 106 A CA 0.591 52.674 52.037 0.075 0.000 0.843 106 A CB -1.270 17.774 19.000 0.074 0.000 0.873 106 A HN 0.772 nan 8.150 nan 0.000 0.492 107 G N -0.588 108.193 108.800 -0.032 0.000 2.175 107 G HA2 -0.304 3.657 3.960 0.001 0.000 0.265 107 G HA3 -0.304 3.657 3.960 0.001 0.000 0.265 107 G C 0.712 175.597 174.900 -0.026 0.000 0.979 107 G CA 0.771 45.845 45.100 -0.043 0.000 0.663 107 G HN 0.544 nan 8.290 nan 0.000 0.533 108 L N 1.114 122.328 121.223 -0.015 0.000 2.599 108 L HA 0.064 4.404 4.340 0.001 0.000 0.230 108 L C 2.897 179.760 176.870 -0.012 0.000 1.141 108 L CA 0.959 55.788 54.840 -0.017 0.000 0.877 108 L CB -0.108 41.937 42.059 -0.022 0.000 1.009 108 L HN 0.536 nan 8.230 nan 0.000 0.447 109 Q N -0.198 119.598 119.800 -0.006 0.000 2.234 109 Q HA -0.251 4.089 4.340 0.001 0.000 0.206 109 Q C 0.744 176.743 176.000 -0.001 0.000 0.980 109 Q CA 1.765 57.567 55.803 -0.001 0.000 0.869 109 Q CB -0.323 28.417 28.738 0.004 0.000 0.912 109 Q HN 0.374 nan 8.270 nan 0.000 0.436 110 D N 1.524 121.920 120.400 -0.006 0.000 2.348 110 D HA -0.055 4.585 4.640 0.001 0.000 0.216 110 D C 1.187 177.486 176.300 -0.001 0.000 0.970 110 D CA 1.081 55.079 54.000 -0.003 0.000 0.889 110 D CB 0.177 40.973 40.800 -0.007 0.000 0.912 110 D HN 0.616 nan 8.370 nan 0.000 0.524 111 K N -0.668 119.729 120.400 -0.006 0.000 2.354 111 K HA 0.177 4.497 4.320 0.001 0.000 0.194 111 K C 0.165 176.761 176.600 -0.007 0.000 1.038 111 K CA 0.065 56.348 56.287 -0.007 0.000 1.052 111 K CB 1.297 33.789 32.500 -0.014 0.000 0.861 111 K HN -0.126 nan 8.250 nan 0.000 0.535 112 V N 2.360 122.270 119.914 -0.007 0.000 2.398 112 V HA 0.220 4.340 4.120 0.001 0.000 0.286 112 V C -0.495 175.600 176.094 0.001 0.000 1.026 112 V CA -0.656 61.639 62.300 -0.010 0.000 0.868 112 V CB 1.605 33.419 31.823 -0.016 0.000 0.982 112 V HN 0.113 nan 8.190 nan 0.000 0.443 113 T N 6.023 120.575 114.554 -0.003 0.000 2.821 113 T HA 0.563 4.913 4.350 0.001 0.000 0.307 113 T C -0.102 174.584 174.700 -0.024 0.000 1.034 113 T CA -0.139 61.972 62.100 0.018 0.000 0.953 113 T CB 0.426 69.328 68.868 0.056 0.000 0.968 113 T HN 0.378 nan 8.240 nan 0.000 0.462 114 I N 3.813 124.381 120.570 -0.002 0.000 2.441 114 I HA 0.231 4.402 4.170 0.001 0.000 0.287 114 I C -0.622 175.485 176.117 -0.016 0.000 1.049 114 I CA -0.670 60.619 61.300 -0.019 0.000 1.381 114 I CB 0.801 38.803 38.000 0.003 0.000 1.409 114 I HN 0.344 nan 8.210 nan 0.000 0.523 115 L N 6.821 128.002 121.223 -0.070 0.000 2.324 115 L HA 0.311 4.651 4.340 0.001 0.000 0.274 115 L C 0.192 177.046 176.870 -0.028 0.000 1.012 115 L CA -0.040 54.764 54.840 -0.061 0.000 0.859 115 L CB 0.603 42.527 42.059 -0.224 0.000 1.224 115 L HN 0.489 nan 8.230 nan 0.000 0.429 116 N N 2.307 121.014 118.700 0.013 0.000 2.431 116 N HA 0.537 5.277 4.740 0.001 0.000 0.265 116 N C 0.105 175.621 175.510 0.010 0.000 1.184 116 N CA 0.485 53.541 53.050 0.010 0.000 0.943 116 N CB 0.624 39.123 38.487 0.020 0.000 1.080 116 N HN 0.789 nan 8.380 nan 0.000 0.477 117 G N 1.216 110.013 108.800 -0.004 0.000 2.341 117 G HA2 0.370 4.330 3.960 0.001 0.000 0.293 117 G HA3 0.370 4.330 3.960 0.001 0.000 0.293 117 G C -1.881 173.012 174.900 -0.012 0.000 1.298 117 G CA -0.399 44.701 45.100 0.000 0.000 0.868 117 G HN 0.692 nan 8.290 nan 0.000 0.540 118 A N 0.050 122.872 122.820 0.003 0.000 2.274 118 A HA 0.707 5.027 4.320 0.001 0.000 0.309 118 A C 1.693 179.281 177.584 0.007 0.000 1.226 118 A CA 0.908 52.950 52.037 0.009 0.000 0.853 118 A CB 0.888 19.910 19.000 0.036 0.000 1.146 118 A HN 2.324 nan 8.150 nan 0.000 0.518 119 S N 2.265 117.966 115.700 0.001 0.000 2.390 119 S HA -0.365 4.105 4.470 0.001 0.000 0.234 119 S C 1.792 176.399 174.600 0.012 0.000 1.063 119 S CA 1.963 60.154 58.200 -0.014 0.000 1.108 119 S CB -0.687 62.511 63.200 -0.002 0.000 0.975 119 S HN 0.900 nan 8.310 nan 0.000 0.442 120 Q N 1.297 121.123 119.800 0.043 0.000 2.234 120 Q HA -0.190 4.150 4.340 0.001 0.000 0.206 120 Q C 1.031 177.047 176.000 0.027 0.000 0.980 120 Q CA 1.903 57.729 55.803 0.039 0.000 0.869 120 Q CB -0.658 28.110 28.738 0.051 0.000 0.912 120 Q HN 0.587 nan 8.270 nan 0.000 0.436 121 D N 0.727 121.142 120.400 0.026 0.000 2.201 121 D HA 0.108 4.749 4.640 0.001 0.000 0.209 121 D C 2.296 178.610 176.300 0.022 0.000 0.961 121 D CA 0.513 54.528 54.000 0.025 0.000 0.861 121 D CB -0.002 40.814 40.800 0.027 0.000 0.997 121 D HN 0.207 nan 8.370 nan 0.000 0.486 122 L N 0.619 121.849 121.223 0.012 0.000 2.072 122 L HA -0.027 4.313 4.340 0.001 0.000 0.205 122 L C 2.515 179.384 176.870 -0.002 0.000 1.079 122 L CA 0.494 55.338 54.840 0.007 0.000 0.752 122 L CB -0.253 41.788 42.059 -0.030 0.000 0.906 122 L HN -0.037 nan 8.230 nan 0.000 0.436 123 I N 0.582 121.141 120.570 -0.018 0.000 2.113 123 I HA -0.253 3.917 4.170 0.001 0.000 0.242 123 I C -0.306 175.811 176.117 0.000 0.000 1.064 123 I CA 1.693 62.980 61.300 -0.022 0.000 1.320 123 I CB -1.458 36.529 38.000 -0.022 0.000 1.028 123 I HN 0.270 nan 8.210 nan 0.000 0.406 124 P HA -0.135 nan 4.420 nan 0.000 0.234 124 P C 1.029 178.348 177.300 0.031 0.000 1.167 124 P CA 1.296 64.407 63.100 0.019 0.000 0.763 124 P CB 0.009 31.720 31.700 0.018 0.000 0.835 125 Q N -1.382 118.446 119.800 0.046 0.000 2.378 125 Q HA 0.068 4.409 4.340 0.001 0.000 0.216 125 Q C 1.890 177.959 176.000 0.116 0.000 0.892 125 Q CA -0.258 55.589 55.803 0.073 0.000 0.931 125 Q CB -0.275 28.517 28.738 0.091 0.000 1.086 125 Q HN 0.073 nan 8.270 nan 0.000 0.528 126 L N 1.892 123.172 121.223 0.094 0.000 1.991 126 L HA -0.313 4.028 4.340 0.001 0.000 0.221 126 L C 1.939 178.887 176.870 0.129 0.000 1.079 126 L CA 2.052 56.955 54.840 0.106 0.000 0.778 126 L CB -0.441 41.624 42.059 0.011 0.000 0.893 126 L HN 0.058 nan 8.230 nan 0.000 0.437 127 K N -0.911 119.532 120.400 0.071 0.000 1.977 127 K HA -0.224 4.097 4.320 0.001 0.000 0.218 127 K C 2.111 178.748 176.600 0.061 0.000 1.051 127 K CA 2.062 58.383 56.287 0.058 0.000 0.953 127 K CB -0.272 32.248 32.500 0.034 0.000 0.727 127 K HN 0.264 nan 8.250 nan 0.000 0.445 128 K N 0.782 121.210 120.400 0.046 0.000 2.057 128 K HA -0.150 4.170 4.320 0.001 0.000 0.206 128 K C 2.136 178.739 176.600 0.005 0.000 1.050 128 K CA 1.119 57.420 56.287 0.023 0.000 0.935 128 K CB -0.083 32.426 32.500 0.014 0.000 0.715 128 K HN 0.075 nan 8.250 nan 0.000 0.439 129 K N -0.461 119.949 120.400 0.017 0.000 2.366 129 K HA -0.075 4.246 4.320 0.001 0.000 0.198 129 K C 0.616 177.060 176.600 -0.260 0.000 1.044 129 K CA 0.891 57.122 56.287 -0.093 0.000 0.973 129 K CB 0.247 32.716 32.500 -0.052 0.000 0.767 129 K HN 0.075 nan 8.250 nan 0.000 0.475 130 Y N -0.004 120.293 120.300 -0.005 0.000 2.641 130 Y HA 0.132 4.683 4.550 0.000 0.000 0.248 130 Y C -0.712 175.184 175.900 -0.005 0.000 1.170 130 Y CA -0.643 57.454 58.100 -0.006 0.000 1.201 130 Y CB 0.850 39.305 38.460 -0.008 0.000 1.232 130 Y HN 0.068 nan 8.280 nan 0.000 0.537 131 D N 1.131 121.582 120.400 0.086 0.000 3.133 131 D HA -0.148 4.493 4.640 0.001 0.000 0.239 131 D C -1.435 174.907 176.300 0.070 0.000 1.136 131 D CA 0.573 54.607 54.000 0.056 0.000 0.898 131 D CB -0.876 39.946 40.800 0.036 0.000 0.959 131 D HN 0.044 nan 8.370 nan 0.000 0.415 132 V N 2.314 122.266 119.914 0.064 0.000 2.888 132 V HA 0.410 4.531 4.120 0.001 0.000 0.309 132 V C 0.619 176.731 176.094 0.031 0.000 1.114 132 V CA -0.299 62.029 62.300 0.047 0.000 0.940 132 V CB 2.014 33.866 31.823 0.048 0.000 1.021 132 V HN 0.326 nan 8.190 nan 0.000 0.426 133 D N 1.861 122.274 120.400 0.022 0.000 3.012 133 D HA 0.190 4.830 4.640 0.001 0.000 0.284 133 D C 0.534 176.841 176.300 0.011 0.000 1.259 133 D CA 1.301 55.311 54.000 0.017 0.000 1.036 133 D CB 0.871 41.681 40.800 0.018 0.000 1.167 133 D HN 0.741 nan 8.370 nan 0.000 0.429 134 T N -1.004 113.556 114.554 0.010 0.000 2.933 134 T HA 0.581 4.931 4.350 0.001 0.000 0.305 134 T C -0.362 174.339 174.700 0.002 0.000 1.092 134 T CA -0.881 61.220 62.100 0.003 0.000 1.008 134 T CB 1.219 70.094 68.868 0.011 0.000 1.102 134 T HN 0.052 nan 8.240 nan 0.000 0.469 135 L N 2.134 123.351 121.223 -0.009 0.000 2.395 135 L HA 0.387 4.727 4.340 0.001 0.000 0.269 135 L C 0.783 177.654 176.870 0.002 0.000 1.133 135 L CA -0.683 54.151 54.840 -0.009 0.000 0.812 135 L CB 0.561 42.606 42.059 -0.024 0.000 1.125 135 L HN 0.770 nan 8.230 nan 0.000 0.452 136 D N 1.358 121.761 120.400 0.004 0.000 2.277 136 D HA 0.125 4.765 4.640 0.001 0.000 0.209 136 D C 0.244 176.539 176.300 -0.009 0.000 0.970 136 D CA 1.028 55.034 54.000 0.010 0.000 0.874 136 D CB 0.876 41.689 40.800 0.023 0.000 0.982 136 D HN 0.380 nan 8.370 nan 0.000 0.504 137 M N 0.531 120.124 119.600 -0.010 0.000 2.520 137 M HA 0.348 4.829 4.480 0.001 0.000 0.283 137 M C -2.276 174.020 176.300 -0.006 0.000 1.237 137 M CA -0.579 54.710 55.300 -0.018 0.000 0.885 137 M CB 3.030 35.621 32.600 -0.015 0.000 1.727 137 M HN -0.392 nan 8.290 nan 0.000 0.468 138 V N 3.313 123.229 119.914 0.003 0.000 2.623 138 V HA 0.467 4.587 4.120 0.001 0.000 0.304 138 V C -1.585 174.520 176.094 0.017 0.000 1.054 138 V CA -0.554 61.737 62.300 -0.015 0.000 0.882 138 V CB 1.905 33.698 31.823 -0.050 0.000 1.002 138 V HN 0.756 nan 8.190 nan 0.000 0.424 139 F N 6.054 125.916 119.950 -0.147 0.000 2.375 139 F HA 0.706 5.234 4.527 0.001 0.000 0.361 139 F C -0.727 174.926 175.800 -0.244 0.000 1.117 139 F CA -0.703 57.201 58.000 -0.160 0.000 1.037 139 F CB 1.029 39.961 39.000 -0.112 0.000 1.192 139 F HN 0.324 nan 8.300 nan 0.000 0.452 140 L N 6.440 127.106 121.223 -0.927 0.000 2.260 140 L HA 0.314 4.654 4.340 0.001 0.000 0.289 140 L C 0.046 176.273 176.870 -1.071 0.000 1.057 140 L CA 0.271 54.490 54.840 -1.034 0.000 0.811 140 L CB 0.990 42.231 42.059 -1.362 0.000 1.184 140 L HN 0.595 nan 8.230 nan 0.000 0.429 141 D N -0.526 119.536 120.400 -0.563 0.000 2.640 141 D HA 0.025 4.665 4.640 0.001 0.000 0.282 141 D C 0.443 176.820 176.300 0.128 0.000 1.558 141 D CA -0.034 53.852 54.000 -0.189 0.000 0.820 141 D CB 0.323 40.979 40.800 -0.239 0.000 1.243 141 D HN 0.550 nan 8.370 nan 0.000 0.456 142 H N -1.463 117.587 119.070 -0.034 0.000 2.965 142 H HA 0.298 4.854 4.556 0.001 0.000 0.220 142 H C 0.205 175.654 175.328 0.201 0.000 1.548 142 H CA -0.801 55.214 56.048 -0.055 0.000 1.658 142 H CB -1.101 28.550 29.762 -0.185 0.000 1.509 142 H HN -0.030 nan 8.280 nan 0.000 0.930 143 W N 1.333 122.568 121.300 -0.108 0.000 2.343 143 W HA -0.019 4.641 4.660 0.001 0.000 0.337 143 W C 1.077 177.393 176.519 -0.339 0.000 1.320 143 W CA -0.946 56.281 57.345 -0.197 0.000 1.290 143 W CB 0.557 29.917 29.460 -0.168 0.000 1.206 143 W HN 0.396 nan 8.180 nan 0.000 0.565 144 K N 2.024 122.363 120.400 -0.101 0.000 2.209 144 K HA -0.179 4.141 4.320 0.001 0.000 0.204 144 K C 1.256 177.623 176.600 -0.388 0.000 1.048 144 K CA 1.559 57.542 56.287 -0.506 0.000 0.940 144 K CB -0.575 31.686 32.500 -0.398 0.000 0.729 144 K HN 0.589 nan 8.250 nan 0.000 0.451 145 D N -0.258 120.035 120.400 -0.178 0.000 2.355 145 D HA -0.086 4.554 4.640 0.001 0.000 0.218 145 D C 1.334 177.605 176.300 -0.049 0.000 1.004 145 D CA 0.361 54.298 54.000 -0.106 0.000 0.880 145 D CB 0.080 40.829 40.800 -0.085 0.000 0.911 145 D HN -0.085 nan 8.370 nan 0.000 0.528 146 R N -0.429 120.027 120.500 -0.074 0.000 2.254 146 R HA 0.109 4.450 4.340 0.001 0.000 0.195 146 R C 1.768 178.109 176.300 0.068 0.000 0.957 146 R CA 0.027 56.093 56.100 -0.055 0.000 1.024 146 R CB -0.748 29.395 30.300 -0.261 0.000 0.952 146 R HN 0.413 nan 8.270 nan 0.000 0.484 147 Y N 0.758 120.932 120.300 -0.209 0.000 2.053 147 Y HA -0.269 4.281 4.550 0.000 0.000 0.277 147 Y C 2.494 178.414 175.900 0.033 0.000 1.159 147 Y CA 0.901 58.878 58.100 -0.206 0.000 1.125 147 Y CB -0.135 38.003 38.460 -0.536 0.000 0.969 147 Y HN 0.002 nan 8.280 nan 0.000 0.492 148 L N 0.309 121.728 121.223 0.325 0.000 2.005 148 L HA -0.137 4.203 4.340 0.001 0.000 0.207 148 L C -0.464 176.447 176.870 0.068 0.000 1.072 148 L CA 1.238 56.219 54.840 0.235 0.000 0.744 148 L CB -1.622 40.504 42.059 0.113 0.000 0.895 148 L HN 0.129 nan 8.230 nan 0.000 0.433 149 P HA -0.198 nan 4.420 nan 0.000 0.215 149 P C 0.668 177.993 177.300 0.042 0.000 1.157 149 P CA 1.654 64.770 63.100 0.026 0.000 0.874 149 P CB -0.170 31.551 31.700 0.035 0.000 0.790 150 D N -1.020 119.428 120.400 0.079 0.000 2.219 150 D HA -0.073 4.567 4.640 0.001 0.000 0.205 150 D C 1.936 178.266 176.300 0.050 0.000 0.970 150 D CA 1.157 55.199 54.000 0.071 0.000 0.851 150 D CB -0.757 40.112 40.800 0.114 0.000 0.943 150 D HN 0.173 nan 8.370 nan 0.000 0.488 151 T N 0.680 115.282 114.554 0.080 0.000 2.812 151 T HA 0.018 4.369 4.350 0.001 0.000 0.264 151 T C 2.169 176.918 174.700 0.080 0.000 1.042 151 T CA 0.375 62.539 62.100 0.107 0.000 1.140 151 T CB -0.011 68.978 68.868 0.201 0.000 0.870 151 T HN 0.113 nan 8.240 nan 0.000 0.445 152 L N 0.321 121.557 121.223 0.022 0.000 2.093 152 L HA -0.002 4.338 4.340 0.001 0.000 0.208 152 L C 2.346 179.228 176.870 0.019 0.000 1.085 152 L CA 0.540 55.384 54.840 0.007 0.000 0.755 152 L CB -0.440 41.583 42.059 -0.059 0.000 0.904 152 L HN 0.210 nan 8.230 nan 0.000 0.435 153 L N -0.103 121.130 121.223 0.016 0.000 2.005 153 L HA -0.185 4.155 4.340 0.001 0.000 0.207 153 L C 2.355 179.226 176.870 0.002 0.000 1.072 153 L CA 1.701 56.549 54.840 0.012 0.000 0.744 153 L CB -0.457 41.612 42.059 0.017 0.000 0.895 153 L HN 0.079 nan 8.230 nan 0.000 0.433 154 L N -0.657 120.565 121.223 -0.002 0.000 2.081 154 L HA -0.269 4.071 4.340 0.001 0.000 0.212 154 L C 2.544 179.381 176.870 -0.055 0.000 1.080 154 L CA 1.760 56.584 54.840 -0.028 0.000 0.754 154 L CB -0.460 41.581 42.059 -0.030 0.000 0.893 154 L HN 0.446 nan 8.230 nan 0.000 0.433 155 E N 0.118 120.291 120.200 -0.045 0.000 2.152 155 E HA -0.240 4.111 4.350 0.001 0.000 0.192 155 E C 2.210 178.792 176.600 -0.030 0.000 0.983 155 E CA 0.771 57.119 56.400 -0.086 0.000 0.818 155 E CB 0.167 29.858 29.700 -0.015 0.000 0.758 155 E HN 0.295 nan 8.360 nan 0.000 0.467 156 K N -0.092 120.307 120.400 -0.001 0.000 2.103 156 K HA -0.075 4.246 4.320 0.001 0.000 0.204 156 K C 1.449 178.051 176.600 0.003 0.000 1.052 156 K CA 1.297 57.591 56.287 0.011 0.000 0.945 156 K CB -0.011 32.499 32.500 0.017 0.000 0.722 156 K HN 0.224 nan 8.250 nan 0.000 0.443 157 C N 1.261 120.558 119.300 -0.005 0.000 2.536 157 C HA 0.219 4.679 4.460 0.001 0.000 0.285 157 C C 1.115 176.099 174.990 -0.009 0.000 1.371 157 C CA 0.170 59.186 59.018 -0.004 0.000 1.675 157 C CB -1.382 26.356 27.740 -0.003 0.000 1.689 157 C HN 0.760 nan 8.230 nan 0.000 0.589 158 G N 1.110 109.899 108.800 -0.019 0.000 2.283 158 G HA2 -0.289 3.671 3.960 0.001 0.000 0.280 158 G HA3 -0.289 3.671 3.960 0.001 0.000 0.280 158 G C 0.516 175.397 174.900 -0.032 0.000 1.029 158 G CA 0.361 45.449 45.100 -0.021 0.000 0.840 158 G HN 0.611 nan 8.290 nan 0.000 0.505 159 L N -1.130 120.061 121.223 -0.053 0.000 2.529 159 L HA 0.346 4.686 4.340 0.001 0.000 0.223 159 L C 1.502 178.325 176.870 -0.079 0.000 1.113 159 L CA 0.152 54.962 54.840 -0.050 0.000 0.861 159 L CB 0.048 42.079 42.059 -0.046 0.000 1.012 159 L HN 0.254 nan 8.230 nan 0.000 0.461 160 L N 0.821 121.949 121.223 -0.157 0.000 2.307 160 L HA 0.401 4.741 4.340 0.001 0.000 0.282 160 L C 0.074 176.880 176.870 -0.106 0.000 1.051 160 L CA -0.317 54.374 54.840 -0.248 0.000 0.804 160 L CB 1.282 42.911 42.059 -0.715 0.000 1.197 160 L HN 0.086 nan 8.230 nan 0.000 0.431 161 R N 2.727 123.251 120.500 0.040 0.000 2.803 161 R HA 0.271 4.612 4.340 0.001 0.000 0.276 161 R C -0.869 175.582 176.300 0.251 0.000 0.978 161 R CA -1.050 55.133 56.100 0.138 0.000 0.939 161 R CB 1.767 32.111 30.300 0.073 0.000 1.179 161 R HN 0.434 nan 8.270 nan 0.000 0.472 162 K N 1.414 121.928 120.400 0.189 0.000 2.405 162 K HA 0.098 4.418 4.320 0.001 0.000 0.276 162 K C 0.567 177.220 176.600 0.089 0.000 1.099 162 K CA 1.708 58.056 56.287 0.101 0.000 1.120 162 K CB -0.562 31.953 32.500 0.027 0.000 0.877 162 K HN 0.814 nan 8.250 nan 0.000 0.472 163 G N 2.389 111.246 108.800 0.095 0.000 2.211 163 G HA2 -0.222 3.738 3.960 0.001 0.000 0.201 163 G HA3 -0.222 3.738 3.960 0.001 0.000 0.201 163 G C 0.123 175.060 174.900 0.062 0.000 0.997 163 G CA -0.025 45.120 45.100 0.075 0.000 0.652 163 G HN 0.704 nan 8.290 nan 0.000 0.500 164 T N 1.378 115.998 114.554 0.110 0.000 2.934 164 T HA 0.409 4.760 4.350 0.001 0.000 0.306 164 T C 0.537 175.265 174.700 0.047 0.000 1.042 164 T CA 0.465 62.608 62.100 0.071 0.000 1.145 164 T CB 1.919 70.842 68.868 0.092 0.000 0.982 164 T HN 0.541 nan 8.240 nan 0.000 0.544 165 V N 5.013 124.892 119.914 -0.059 0.000 2.370 165 V HA 0.356 4.477 4.120 0.001 0.000 0.279 165 V C -0.265 175.821 176.094 -0.014 0.000 1.029 165 V CA -0.805 61.425 62.300 -0.117 0.000 0.870 165 V CB 1.232 32.807 31.823 -0.412 0.000 0.984 165 V HN 0.567 nan 8.190 nan 0.000 0.451 166 L N 5.979 127.239 121.223 0.061 0.000 2.280 166 L HA 0.504 4.845 4.340 0.001 0.000 0.287 166 L C -0.328 176.591 176.870 0.081 0.000 1.023 166 L CA 0.228 55.112 54.840 0.073 0.000 0.819 166 L CB 1.323 43.459 42.059 0.129 0.000 1.212 166 L HN 0.486 nan 8.230 nan 0.000 0.420 167 L N 3.248 124.511 121.223 0.066 0.000 2.307 167 L HA 0.846 5.186 4.340 0.001 0.000 0.284 167 L C -0.365 176.492 176.870 -0.021 0.000 1.023 167 L CA -0.531 54.381 54.840 0.119 0.000 0.810 167 L CB 1.711 43.919 42.059 0.250 0.000 1.231 167 L HN 0.724 nan 8.230 nan 0.000 0.423 168 A N 3.091 125.902 122.820 -0.014 0.000 2.356 168 A HA 0.516 4.837 4.320 0.001 0.000 0.310 168 A C -1.192 176.379 177.584 -0.022 0.000 1.075 168 A CA -0.633 51.280 52.037 -0.207 0.000 0.746 168 A CB 1.667 20.563 19.000 -0.173 0.000 1.221 168 A HN 0.683 nan 8.150 nan 0.000 0.443 169 D N 0.823 121.155 120.400 -0.114 0.000 2.277 169 D HA 0.410 5.050 4.640 0.001 0.000 0.250 169 D C 0.396 176.790 176.300 0.156 0.000 1.032 169 D CA 0.290 54.332 54.000 0.070 0.000 0.947 169 D CB 0.410 41.246 40.800 0.059 0.000 1.159 169 D HN 0.642 nan 8.370 nan 0.000 0.460 170 N N 0.476 119.254 118.700 0.130 0.000 2.741 170 N HA -0.205 4.535 4.740 0.001 0.000 0.251 170 N C 0.661 176.218 175.510 0.078 0.000 1.112 170 N CA 0.393 53.500 53.050 0.095 0.000 0.750 170 N CB -1.103 37.424 38.487 0.067 0.000 1.119 170 N HN 0.135 nan 8.380 nan 0.000 0.561 171 V N -0.023 119.981 119.914 0.150 0.000 2.867 171 V HA -0.171 3.949 4.120 0.001 0.000 0.260 171 V C 1.760 177.925 176.094 0.118 0.000 1.099 171 V CA 1.453 63.858 62.300 0.175 0.000 1.122 171 V CB -0.239 31.759 31.823 0.292 0.000 0.708 171 V HN 0.458 nan 8.190 nan 0.000 0.490 172 I N -1.826 118.807 120.570 0.105 0.000 3.718 172 I HA 0.219 4.389 4.170 0.001 0.000 0.297 172 I C 0.412 176.549 176.117 0.033 0.000 1.220 172 I CA 0.960 62.297 61.300 0.062 0.000 1.381 172 I CB 0.729 38.775 38.000 0.077 0.000 1.238 172 I HN 0.016 nan 8.210 nan 0.000 0.448 173 V N 2.197 122.137 119.914 0.042 0.000 2.711 173 V HA 0.251 4.372 4.120 0.001 0.000 0.304 173 V C -1.992 174.127 176.094 0.041 0.000 1.097 173 V CA -0.718 61.599 62.300 0.030 0.000 0.906 173 V CB 2.389 34.235 31.823 0.039 0.000 1.015 173 V HN -0.114 nan 8.190 nan 0.000 0.427 174 P HA 0.067 nan 4.420 nan 0.000 0.223 174 P C 0.695 177.970 177.300 -0.041 0.000 1.144 174 P CA 1.758 64.847 63.100 -0.018 0.000 0.783 174 P CB 0.056 31.737 31.700 -0.031 0.000 0.771 175 G N -1.209 107.563 108.800 -0.046 0.000 2.650 175 G HA2 0.110 4.070 3.960 0.001 0.000 0.686 175 G HA3 0.110 4.070 3.960 0.001 0.000 0.686 175 G C -0.373 174.457 174.900 -0.116 0.000 1.205 175 G CA -0.365 44.705 45.100 -0.050 0.000 0.781 175 G HN 0.196 nan 8.290 nan 0.000 0.648 176 T N -0.317 114.192 114.554 -0.075 0.000 3.631 176 T HA 0.617 4.967 4.350 0.001 0.000 0.256 176 T C -1.336 173.392 174.700 0.046 0.000 1.187 176 T CA -0.281 61.758 62.100 -0.101 0.000 1.667 176 T CB 1.875 70.608 68.868 -0.225 0.000 0.804 176 T HN 0.360 nan 8.240 nan 0.000 0.639 177 P HA -0.206 nan 4.420 nan 0.000 0.213 177 P C 1.619 178.957 177.300 0.063 0.000 1.176 177 P CA 1.876 64.995 63.100 0.032 0.000 0.919 177 P CB 0.102 31.804 31.700 0.003 0.000 0.791 178 D N -0.673 119.766 120.400 0.065 0.000 2.116 178 D HA -0.243 4.398 4.640 0.001 0.000 0.193 178 D C 2.011 178.399 176.300 0.146 0.000 0.998 178 D CA 1.383 55.437 54.000 0.090 0.000 0.836 178 D CB -1.532 39.310 40.800 0.069 0.000 0.951 178 D HN 0.224 nan 8.370 nan 0.000 0.449 179 F N 1.089 121.068 119.950 0.048 0.000 2.069 179 F HA -0.129 4.398 4.527 0.001 0.000 0.298 179 F C 2.462 178.324 175.800 0.103 0.000 1.113 179 F CA 1.313 59.368 58.000 0.091 0.000 1.214 179 F CB -0.282 38.800 39.000 0.136 0.000 0.978 179 F HN -0.113 nan 8.300 nan 0.000 0.474 180 L N 0.055 121.332 121.223 0.090 0.000 1.989 180 L HA -0.282 4.058 4.340 0.001 0.000 0.211 180 L C 2.858 179.676 176.870 -0.087 0.000 1.071 180 L CA 1.479 56.304 54.840 -0.025 0.000 0.749 180 L CB -1.203 40.903 42.059 0.078 0.000 0.890 180 L HN 0.345 nan 8.230 nan 0.000 0.431 181 A N -0.805 122.005 122.820 -0.017 0.000 1.892 181 A HA -0.332 3.988 4.320 0.001 0.000 0.218 181 A C 2.152 179.718 177.584 -0.031 0.000 1.188 181 A CA 2.093 54.121 52.037 -0.014 0.000 0.631 181 A CB -1.101 17.912 19.000 0.022 0.000 0.822 181 A HN 0.536 nan 8.150 nan 0.000 0.447 182 Y N -0.413 119.815 120.300 -0.120 0.000 2.181 182 Y HA -0.114 4.436 4.550 0.000 0.000 0.288 182 Y C 2.482 178.293 175.900 -0.148 0.000 1.146 182 Y CA 1.924 59.959 58.100 -0.108 0.000 1.164 182 Y CB -0.327 38.078 38.460 -0.092 0.000 0.982 182 Y HN 0.085 nan 8.280 nan 0.000 0.515 183 V N 0.772 120.520 119.914 -0.277 0.000 2.379 183 V HA -0.234 3.887 4.120 0.001 0.000 0.245 183 V C 2.237 178.224 176.094 -0.177 0.000 1.044 183 V CA 2.104 64.170 62.300 -0.391 0.000 1.036 183 V CB -0.334 31.004 31.823 -0.808 0.000 0.664 183 V HN 0.413 nan 8.190 nan 0.000 0.453 184 R N -0.371 120.036 120.500 -0.154 0.000 2.189 184 R HA 0.008 4.349 4.340 0.001 0.000 0.218 184 R C 2.092 178.345 176.300 -0.079 0.000 1.074 184 R CA 1.045 57.098 56.100 -0.079 0.000 0.991 184 R CB -0.403 29.859 30.300 -0.063 0.000 0.883 184 R HN 0.575 nan 8.270 nan 0.000 0.457 185 G N -0.251 108.474 108.800 -0.125 0.000 2.796 185 G HA2 -0.074 3.886 3.960 0.001 0.000 0.210 185 G HA3 -0.074 3.886 3.960 0.001 0.000 0.210 185 G C 0.308 175.114 174.900 -0.157 0.000 1.146 185 G CA -0.235 44.791 45.100 -0.123 0.000 0.779 185 G HN 0.159 nan 8.290 nan 0.000 0.535 186 S N 0.542 116.114 115.700 -0.213 0.000 2.548 186 S HA 0.303 4.773 4.470 0.001 0.000 0.277 186 S C 1.743 176.288 174.600 -0.092 0.000 1.315 186 S CA 0.332 58.409 58.200 -0.204 0.000 1.050 186 S CB 1.163 64.219 63.200 -0.240 0.000 0.918 186 S HN 0.348 nan 8.310 nan 0.000 0.497 187 S N 2.658 118.289 115.700 -0.115 0.000 2.603 187 S HA -0.011 4.460 4.470 0.001 0.000 0.220 187 S C 1.287 175.778 174.600 -0.182 0.000 0.967 187 S CA 0.484 58.617 58.200 -0.112 0.000 0.920 187 S CB -0.348 62.793 63.200 -0.099 0.000 0.773 187 S HN 0.797 nan 8.310 nan 0.000 0.529 188 S N -0.152 115.389 115.700 -0.265 0.000 2.556 188 S HA 0.426 4.896 4.470 0.001 0.000 0.216 188 S C -0.312 173.807 174.600 -0.801 0.000 0.970 188 S CA -0.688 57.172 58.200 -0.566 0.000 0.912 188 S CB -0.530 62.310 63.200 -0.601 0.000 0.790 188 S HN 0.374 nan 8.310 nan 0.000 0.504 189 F N 1.472 121.369 119.950 -0.089 0.000 2.562 189 F HA 0.474 5.001 4.527 0.001 0.000 0.319 189 F C -0.109 175.671 175.800 -0.034 0.000 1.154 189 F CA -1.173 56.812 58.000 -0.026 0.000 0.931 189 F CB 1.754 40.754 39.000 0.001 0.000 1.198 189 F HN 0.062 nan 8.300 nan 0.000 0.444 190 E N 3.503 123.810 120.200 0.178 0.000 2.081 190 E HA 0.448 4.799 4.350 0.001 0.000 0.276 190 E C -1.220 175.465 176.600 0.141 0.000 0.950 190 E CA -0.264 56.202 56.400 0.111 0.000 0.776 190 E CB 0.822 30.567 29.700 0.074 0.000 1.094 190 E HN 0.677 nan 8.360 nan 0.000 0.402 191 C N 2.949 122.314 119.300 0.109 0.000 2.365 191 C HA 0.656 5.116 4.460 0.001 0.000 0.349 191 C C 0.082 175.130 174.990 0.097 0.000 1.191 191 C CA -0.494 58.591 59.018 0.112 0.000 2.114 191 C CB 1.305 29.091 27.740 0.076 0.000 2.367 191 C HN 0.649 nan 8.230 nan 0.000 0.530 192 T N 0.339 114.971 114.554 0.130 0.000 2.952 192 T HA 0.353 4.703 4.350 0.001 0.000 0.305 192 T C -1.262 173.465 174.700 0.045 0.000 1.064 192 T CA -0.280 61.843 62.100 0.038 0.000 1.008 192 T CB 1.060 69.938 68.868 0.017 0.000 1.078 192 T HN 0.766 nan 8.240 nan 0.000 0.459 193 H N 1.185 120.145 119.070 -0.182 0.000 2.463 193 H HA 0.569 5.125 4.556 0.001 0.000 0.332 193 H C -1.523 173.603 175.328 -0.336 0.000 1.127 193 H CA -0.599 55.388 56.048 -0.103 0.000 1.238 193 H CB 0.633 30.369 29.762 -0.042 0.000 1.478 193 H HN 0.623 nan 8.280 nan 0.000 0.499 194 Y N 2.586 122.531 120.300 -0.592 0.000 2.646 194 Y HA 0.194 4.744 4.550 0.001 0.000 0.334 194 Y C 0.145 175.780 175.900 -0.443 0.000 1.004 194 Y CA -0.724 57.173 58.100 -0.338 0.000 1.301 194 Y CB 1.324 39.688 38.460 -0.160 0.000 1.093 194 Y HN 0.537 nan 8.280 nan 0.000 0.530 195 S N 2.058 117.643 115.700 -0.192 0.000 2.533 195 S HA 0.413 4.883 4.470 0.001 0.000 0.282 195 S C 0.278 174.798 174.600 -0.133 0.000 1.304 195 S CA 0.279 58.417 58.200 -0.103 0.000 1.063 195 S CB 0.722 63.920 63.200 -0.003 0.000 0.881 195 S HN 0.717 nan 8.310 nan 0.000 0.493 196 S N 3.089 118.667 115.700 -0.204 0.000 3.952 196 S HA 0.730 5.200 4.470 0.001 0.000 0.293 196 S C -2.043 172.207 174.600 -0.583 0.000 1.090 196 S CA -0.481 57.570 58.200 -0.248 0.000 1.264 196 S CB 0.170 63.349 63.200 -0.035 0.000 1.393 196 S HN 0.707 nan 8.310 nan 0.000 0.757 197 Y N 0.605 120.929 120.300 0.040 0.000 2.504 197 Y HA 0.557 5.108 4.550 0.001 0.000 0.344 197 Y C -0.542 175.372 175.900 0.023 0.000 1.023 197 Y CA -0.796 57.326 58.100 0.037 0.000 1.020 197 Y CB 1.295 39.773 38.460 0.030 0.000 1.282 197 Y HN 0.562 nan 8.280 nan 0.000 0.454 198 L N 4.850 126.185 121.223 0.187 0.000 2.525 198 L HA 0.056 4.396 4.340 0.001 0.000 0.278 198 L C 0.562 177.492 176.870 0.100 0.000 1.218 198 L CA -0.158 54.766 54.840 0.140 0.000 0.878 198 L CB 0.266 42.426 42.059 0.167 0.000 1.127 198 L HN 0.663 nan 8.230 nan 0.000 0.492 199 E N 4.664 124.844 120.200 -0.033 0.000 2.502 199 E HA -0.179 4.171 4.350 0.001 0.000 0.261 199 E C -0.735 175.763 176.600 -0.170 0.000 0.974 199 E CA -0.168 55.991 56.400 -0.401 0.000 0.936 199 E CB -0.269 28.941 29.700 -0.817 0.000 0.926 199 E HN 0.557 nan 8.360 nan 0.000 0.459 200 Y N 1.293 121.659 120.300 0.109 0.000 2.988 200 Y HA -0.277 4.273 4.550 0.000 0.000 0.193 200 Y C 0.478 176.514 175.900 0.228 0.000 1.388 200 Y CA 1.296 59.484 58.100 0.147 0.000 0.904 200 Y CB -2.196 36.332 38.460 0.112 0.000 1.297 200 Y HN 0.784 nan 8.280 nan 0.000 0.432 201 M N -2.863 116.870 119.600 0.222 0.000 3.134 201 M HA 0.220 4.700 4.480 0.001 0.000 0.178 201 M C -1.674 174.685 176.300 0.097 0.000 0.606 201 M CA -0.914 54.474 55.300 0.148 0.000 0.950 201 M CB 0.844 33.538 32.600 0.158 0.000 1.311 201 M HN 0.032 nan 8.290 nan 0.000 0.597 202 K N 2.043 122.470 120.400 0.045 0.000 2.290 202 K HA 0.639 4.960 4.320 0.001 0.000 0.250 202 K C -1.451 175.231 176.600 0.137 0.000 1.092 202 K CA -0.436 55.861 56.287 0.017 0.000 1.006 202 K CB 1.366 33.788 32.500 -0.131 0.000 1.549 202 K HN 0.449 nan 8.250 nan 0.000 0.436 203 V N 2.708 122.769 119.914 0.245 0.000 2.638 203 V HA 0.177 4.297 4.120 0.001 0.000 0.306 203 V C 0.047 176.292 176.094 0.251 0.000 1.052 203 V CA -1.087 61.336 62.300 0.205 0.000 0.885 203 V CB 2.213 34.107 31.823 0.118 0.000 0.999 203 V HN 0.285 nan 8.190 nan 0.000 0.424 204 V N 4.209 124.220 119.914 0.161 0.000 2.529 204 V HA 0.307 4.427 4.120 0.001 0.000 0.292 204 V C -0.075 176.021 176.094 0.004 0.000 1.028 204 V CA 0.680 62.980 62.300 -0.001 0.000 1.074 204 V CB 0.983 32.799 31.823 -0.011 0.000 0.958 204 V HN 1.044 nan 8.190 nan 0.000 0.481 205 D N 2.853 123.229 120.400 -0.040 0.000 2.706 205 D HA 0.653 5.293 4.640 0.001 0.000 0.225 205 D C -0.283 176.034 176.300 0.027 0.000 1.241 205 D CA 0.184 54.203 54.000 0.033 0.000 0.784 205 D CB 2.002 42.840 40.800 0.062 0.000 1.521 205 D HN 0.721 nan 8.370 nan 0.000 0.461 206 G N 0.751 109.622 108.800 0.118 0.000 2.798 206 G HA2 0.676 4.637 3.960 0.001 0.000 0.286 206 G HA3 0.676 4.637 3.960 0.001 0.000 0.286 206 G C -1.309 173.641 174.900 0.083 0.000 1.389 206 G CA -0.723 44.409 45.100 0.053 0.000 0.894 206 G HN 0.484 nan 8.290 nan 0.000 0.488 207 L N -0.155 121.057 121.223 -0.019 0.000 2.334 207 L HA 0.651 4.991 4.340 0.001 0.000 0.273 207 L C -0.549 176.406 176.870 0.142 0.000 1.013 207 L CA -0.867 54.030 54.840 0.095 0.000 0.816 207 L CB 2.174 44.282 42.059 0.083 0.000 1.278 207 L HN 0.510 nan 8.230 nan 0.000 0.431 208 E N 2.337 122.689 120.200 0.252 0.000 2.210 208 E HA 0.303 4.654 4.350 0.001 0.000 0.266 208 E C -1.194 175.583 176.600 0.294 0.000 0.883 208 E CA -0.640 55.962 56.400 0.336 0.000 0.761 208 E CB 1.701 31.635 29.700 0.391 0.000 1.156 208 E HN 0.337 nan 8.360 nan 0.000 0.412 209 K N 2.636 123.237 120.400 0.334 0.000 2.235 209 K HA 0.759 5.079 4.320 0.001 0.000 0.266 209 K C -1.566 175.167 176.600 0.221 0.000 0.980 209 K CA -0.743 55.702 56.287 0.264 0.000 0.849 209 K CB 1.209 33.915 32.500 0.343 0.000 1.098 209 K HN 0.477 nan 8.250 nan 0.000 0.445 210 A N 6.401 129.329 122.820 0.179 0.000 2.363 210 A HA 0.446 4.766 4.320 0.001 0.000 0.296 210 A C -0.721 177.028 177.584 0.274 0.000 1.237 210 A CA -0.799 51.345 52.037 0.180 0.000 0.773 210 A CB 0.293 19.298 19.000 0.008 0.000 1.153 210 A HN 0.762 nan 8.150 nan 0.000 0.473 211 I N 2.634 123.370 120.570 0.277 0.000 2.315 211 I HA 0.162 4.332 4.170 0.001 0.000 0.291 211 I C -0.220 176.083 176.117 0.311 0.000 1.006 211 I CA -0.582 60.861 61.300 0.239 0.000 1.265 211 I CB 0.922 38.993 38.000 0.118 0.000 1.387 211 I HN 0.741 nan 8.210 nan 0.000 0.475 212 Y N 6.322 126.727 120.300 0.175 0.000 2.442 212 Y HA 0.002 4.553 4.550 0.000 0.000 0.330 212 Y C 1.168 177.003 175.900 -0.109 0.000 1.129 212 Y CA 0.249 58.305 58.100 -0.073 0.000 1.365 212 Y CB 0.730 39.179 38.460 -0.018 0.000 1.233 212 Y HN 0.561 nan 8.280 nan 0.000 0.529 213 Q N 4.386 123.713 119.800 -0.788 0.000 2.317 213 Q HA 0.315 4.656 4.340 0.001 0.000 0.220 213 Q C 0.654 176.263 176.000 -0.652 0.000 0.873 213 Q CA 0.657 56.137 55.803 -0.537 0.000 0.936 213 Q CB 1.173 29.691 28.738 -0.366 0.000 1.105 213 Q HN 1.007 nan 8.270 nan 0.000 0.520 214 G N 0.000 108.016 108.800 -1.307 0.000 5.446 214 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 214 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 214 G CA 0.000 44.705 45.100 -0.659 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925