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 3csq_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVYVSNKYLT MSEMKVNAQY ILNYLSSNGW TKQAICGMLG NMQSESTINP DATA SEQUENCE GLWQNLDEGN TSLGFGLVQW TPASNYINWA NSQGLPYKNM DSELKRIIWE DATA SEQUENCE VNNNAQWINL RDMTFKEYIK STKTPRELAM IFLASYERPA NPNQPERGDQ DATA SEQUENCE AEYWYKNLSG XXXXXLQLAQ FPMDIINISQ GENGSFSHKG TLCIDFVGKT DATA SEQUENCE EKYPYYAPCD CTCVWRGDAS AYLAWTSDKE VMCADGSVRY ITWVNVHESP DATA SEQUENCE LPFDVGKKLK KGDLMGHTGI GGXXXGDHWH FNVIDGKEYQ GWTKKPDSCL DATA SEQUENCE AGTELHIYDV FAVNNVEIIN GNGYDWKTSD WQDG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.110 176.300 -0.317 0.000 1.140 1 M CA 0.000 55.164 55.300 -0.227 0.000 0.988 1 M CB 0.000 32.498 32.600 -0.171 0.000 1.302 2 V N 1.311 120.964 119.914 -0.435 0.000 2.962 2 V HA 0.714 4.833 4.120 -0.001 0.000 0.313 2 V C -1.759 174.024 176.094 -0.518 0.000 1.099 2 V CA -0.608 61.416 62.300 -0.459 0.000 0.971 2 V CB 2.103 33.613 31.823 -0.523 0.000 1.028 2 V HN 0.760 nan 8.190 nan 0.000 0.430 3 Y N 1.937 122.163 120.300 -0.124 0.000 2.335 3 Y HA 0.758 5.307 4.550 -0.001 0.000 0.339 3 Y C 0.095 175.934 175.900 -0.101 0.000 0.987 3 Y CA -0.721 57.327 58.100 -0.087 0.000 1.140 3 Y CB 1.933 40.359 38.460 -0.056 0.000 1.173 3 Y HN 0.524 nan 8.280 nan 0.000 0.486 4 V N 3.827 123.755 119.914 0.024 0.000 2.445 4 V HA 0.585 4.704 4.120 -0.001 0.000 0.283 4 V C -0.854 175.252 176.094 0.019 0.000 1.014 4 V CA -0.544 61.747 62.300 -0.015 0.000 0.852 4 V CB 1.026 32.815 31.823 -0.057 0.000 1.021 4 V HN 0.841 nan 8.190 nan 0.000 0.435 5 S N 2.434 118.146 115.700 0.020 0.000 2.611 5 S HA 0.442 4.912 4.470 -0.001 0.000 0.268 5 S C -0.707 173.914 174.600 0.035 0.000 1.156 5 S CA -0.892 57.337 58.200 0.048 0.000 0.817 5 S CB 1.793 65.025 63.200 0.052 0.000 1.122 5 S HN 0.432 nan 8.310 nan 0.000 0.466 6 N N 1.065 119.818 118.700 0.089 0.000 3.331 6 N HA 0.339 5.079 4.740 -0.001 0.000 0.303 6 N C -0.961 174.514 175.510 -0.058 0.000 1.326 6 N CA -0.087 53.019 53.050 0.093 0.000 1.207 6 N CB -0.691 37.955 38.487 0.264 0.000 1.477 6 N HN 0.535 nan 8.380 nan 0.000 0.541 7 K N 0.524 120.826 120.400 -0.163 0.000 2.533 7 K HA 0.240 4.559 4.320 -0.001 0.000 0.272 7 K C -1.240 175.152 176.600 -0.348 0.000 0.985 7 K CA -0.787 55.363 56.287 -0.229 0.000 0.876 7 K CB 1.121 33.589 32.500 -0.053 0.000 1.452 7 K HN -0.005 nan 8.250 nan 0.000 0.439 8 Y N 1.245 121.557 120.300 0.020 0.000 2.316 8 Y HA 0.289 4.838 4.550 -0.001 0.000 0.331 8 Y C 0.409 176.295 175.900 -0.023 0.000 1.083 8 Y CA -0.816 57.284 58.100 0.000 0.000 1.206 8 Y CB 0.535 38.997 38.460 0.004 0.000 1.195 8 Y HN 0.130 nan 8.280 nan 0.000 0.497 9 L N 3.073 124.346 121.223 0.083 0.000 2.375 9 L HA 0.359 4.699 4.340 -0.001 0.000 0.271 9 L C 0.772 177.646 176.870 0.006 0.000 1.107 9 L CA -0.933 53.900 54.840 -0.011 0.000 0.806 9 L CB 0.945 42.965 42.059 -0.065 0.000 1.146 9 L HN 0.711 nan 8.230 nan 0.000 0.447 10 T N -1.239 113.287 114.554 -0.046 0.000 2.813 10 T HA 0.062 4.412 4.350 -0.001 0.000 0.297 10 T C 0.907 175.609 174.700 0.004 0.000 1.036 10 T CA -0.526 61.558 62.100 -0.026 0.000 1.044 10 T CB 0.820 69.659 68.868 -0.048 0.000 0.993 10 T HN 0.621 nan 8.240 nan 0.000 0.535 11 M N 1.210 120.826 119.600 0.026 0.000 2.202 11 M HA -0.042 4.438 4.480 -0.001 0.000 0.262 11 M C 2.509 178.892 176.300 0.139 0.000 1.063 11 M CA 1.712 57.062 55.300 0.084 0.000 1.097 11 M CB -1.016 31.602 32.600 0.031 0.000 1.382 11 M HN 0.794 nan 8.290 nan 0.000 0.413 12 S N -0.397 115.343 115.700 0.066 0.000 2.371 12 S HA -0.123 4.346 4.470 -0.001 0.000 0.224 12 S C 1.684 176.299 174.600 0.025 0.000 1.029 12 S CA 1.508 59.749 58.200 0.067 0.000 0.978 12 S CB -0.223 62.997 63.200 0.033 0.000 0.833 12 S HN 0.654 nan 8.310 nan 0.000 0.466 13 E N 0.514 120.635 120.200 -0.131 0.000 2.107 13 E HA -0.056 4.293 4.350 -0.001 0.000 0.191 13 E C 2.154 178.705 176.600 -0.081 0.000 0.982 13 E CA 1.010 57.185 56.400 -0.375 0.000 0.809 13 E CB -0.179 29.034 29.700 -0.812 0.000 0.756 13 E HN 0.503 nan 8.360 nan 0.000 0.459 14 M N 0.814 120.425 119.600 0.019 0.000 2.108 14 M HA -0.209 4.270 4.480 -0.001 0.000 0.261 14 M C 2.433 178.763 176.300 0.050 0.000 1.066 14 M CA 1.425 56.770 55.300 0.075 0.000 1.107 14 M CB -0.191 32.553 32.600 0.239 0.000 1.356 14 M HN -0.065 nan 8.290 nan 0.000 0.406 15 K N 0.114 120.673 120.400 0.266 0.000 2.152 15 K HA -0.139 4.181 4.320 -0.001 0.000 0.206 15 K C 1.574 178.256 176.600 0.137 0.000 1.048 15 K CA 1.207 57.672 56.287 0.297 0.000 0.933 15 K CB 0.036 32.779 32.500 0.404 0.000 0.721 15 K HN 0.140 nan 8.250 nan 0.000 0.447 16 V N 1.564 121.573 119.914 0.158 0.000 2.323 16 V HA -0.213 3.906 4.120 -0.001 0.000 0.244 16 V C 1.827 177.997 176.094 0.125 0.000 1.041 16 V CA 1.843 64.249 62.300 0.176 0.000 1.025 16 V CB -0.591 31.417 31.823 0.308 0.000 0.656 16 V HN 0.399 nan 8.190 nan 0.000 0.451 17 N N 0.729 119.488 118.700 0.099 0.000 2.120 17 N HA -0.116 4.624 4.740 -0.001 0.000 0.188 17 N C 1.841 177.325 175.510 -0.043 0.000 1.024 17 N CA 1.700 54.765 53.050 0.025 0.000 0.852 17 N CB -0.617 37.865 38.487 -0.008 0.000 1.003 17 N HN 0.471 nan 8.380 nan 0.000 0.424 18 A N 0.496 123.190 122.820 -0.210 0.000 1.902 18 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 18 A C 2.211 179.688 177.584 -0.178 0.000 1.181 18 A CA 1.612 53.413 52.037 -0.392 0.000 0.623 18 A CB -0.649 17.751 19.000 -1.000 0.000 0.818 18 A HN 0.262 nan 8.150 nan 0.000 0.443 19 Q N -1.494 118.271 119.800 -0.057 0.000 2.119 19 Q HA -0.182 4.158 4.340 -0.001 0.000 0.201 19 Q C 1.768 177.792 176.000 0.041 0.000 0.972 19 Q CA 2.090 57.904 55.803 0.018 0.000 0.847 19 Q CB -0.633 28.146 28.738 0.068 0.000 0.903 19 Q HN 0.735 nan 8.270 nan 0.000 0.433 20 Y N 0.038 120.317 120.300 -0.035 0.000 2.145 20 Y HA -0.180 4.370 4.550 -0.001 0.000 0.286 20 Y C 1.747 177.641 175.900 -0.010 0.000 1.145 20 Y CA 1.917 60.010 58.100 -0.012 0.000 1.148 20 Y CB -0.134 38.313 38.460 -0.021 0.000 0.981 20 Y HN 0.141 nan 8.280 nan 0.000 0.507 21 I N -0.035 120.580 120.570 0.075 0.000 2.163 21 I HA -0.344 3.825 4.170 -0.001 0.000 0.243 21 I C 2.584 178.636 176.117 -0.108 0.000 1.085 21 I CA 1.694 62.959 61.300 -0.058 0.000 1.347 21 I CB -0.620 37.312 38.000 -0.115 0.000 1.044 21 I HN 0.360 nan 8.210 nan 0.000 0.408 22 L N 1.038 122.207 121.223 -0.089 0.000 2.012 22 L HA -0.278 4.061 4.340 -0.001 0.000 0.210 22 L C 2.186 179.017 176.870 -0.064 0.000 1.073 22 L CA 2.088 56.892 54.840 -0.060 0.000 0.748 22 L CB -0.507 41.539 42.059 -0.021 0.000 0.891 22 L HN 0.330 nan 8.230 nan 0.000 0.431 23 N N -1.550 117.096 118.700 -0.090 0.000 2.104 23 N HA -0.280 4.460 4.740 -0.001 0.000 0.190 23 N C 1.774 177.192 175.510 -0.153 0.000 1.024 23 N CA 1.639 54.617 53.050 -0.119 0.000 0.853 23 N CB -0.278 38.110 38.487 -0.166 0.000 1.008 23 N HN 0.378 nan 8.380 nan 0.000 0.424 24 Y N 1.504 121.605 120.300 -0.331 0.000 2.153 24 Y HA -0.017 4.532 4.550 -0.001 0.000 0.289 24 Y C 1.968 177.733 175.900 -0.224 0.000 1.127 24 Y CA 1.239 59.153 58.100 -0.311 0.000 1.131 24 Y CB -0.222 38.020 38.460 -0.363 0.000 0.995 24 Y HN -0.027 nan 8.280 nan 0.000 0.505 25 L N -1.162 120.038 121.223 -0.037 0.000 2.201 25 L HA -0.184 4.156 4.340 -0.001 0.000 0.212 25 L C 2.414 179.244 176.870 -0.066 0.000 1.105 25 L CA 1.155 55.860 54.840 -0.224 0.000 0.775 25 L CB -0.592 41.099 42.059 -0.614 0.000 0.913 25 L HN 0.131 nan 8.230 nan 0.000 0.440 26 S N -0.514 115.174 115.700 -0.020 0.000 2.399 26 S HA -0.138 4.332 4.470 -0.001 0.000 0.231 26 S C 2.116 176.732 174.600 0.026 0.000 1.022 26 S CA 1.434 59.660 58.200 0.044 0.000 0.983 26 S CB -0.026 63.189 63.200 0.025 0.000 0.803 26 S HN 0.398 nan 8.310 nan 0.000 0.480 27 S N 1.771 117.442 115.700 -0.048 0.000 2.489 27 S HA 0.111 4.581 4.470 -0.001 0.000 0.228 27 S C 1.061 175.639 174.600 -0.037 0.000 0.995 27 S CA 0.351 58.512 58.200 -0.066 0.000 0.934 27 S CB -0.097 63.009 63.200 -0.158 0.000 0.771 27 S HN 0.466 nan 8.310 nan 0.000 0.522 28 N N 0.784 119.483 118.700 -0.002 0.000 2.320 28 N HA 0.205 4.945 4.740 -0.001 0.000 0.237 28 N C 0.942 176.606 175.510 0.255 0.000 1.129 28 N CA 0.503 53.610 53.050 0.095 0.000 0.854 28 N CB 0.862 39.411 38.487 0.103 0.000 1.083 28 N HN 0.492 nan 8.380 nan 0.000 0.504 29 G N 0.190 109.110 108.800 0.201 0.000 2.179 29 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.260 29 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.260 29 G C -0.333 174.706 174.900 0.232 0.000 0.977 29 G CA -0.275 44.934 45.100 0.182 0.000 0.641 29 G HN 0.268 nan 8.290 nan 0.000 0.533 30 W N 2.018 123.323 121.300 0.008 0.000 2.218 30 W HA 0.575 5.235 4.660 -0.001 0.000 0.326 30 W C 1.310 177.835 176.519 0.011 0.000 1.276 30 W CA 0.171 57.523 57.345 0.011 0.000 1.210 30 W CB 0.403 29.886 29.460 0.038 0.000 1.143 30 W HN 0.382 nan 8.180 nan 0.000 0.563 31 T N -0.829 113.837 114.554 0.187 0.000 2.868 31 T HA 0.149 4.499 4.350 -0.001 0.000 0.292 31 T C 1.132 175.946 174.700 0.190 0.000 1.028 31 T CA -0.655 61.525 62.100 0.132 0.000 1.059 31 T CB 1.333 70.228 68.868 0.044 0.000 0.991 31 T HN 0.574 nan 8.240 nan 0.000 0.531 32 K N 0.388 120.904 120.400 0.193 0.000 2.097 32 K HA -0.197 4.122 4.320 -0.001 0.000 0.206 32 K C 2.213 179.001 176.600 0.312 0.000 1.049 32 K CA 1.440 57.876 56.287 0.249 0.000 0.933 32 K CB -0.148 32.499 32.500 0.246 0.000 0.717 32 K HN 0.626 nan 8.250 nan 0.000 0.442 33 Q N 0.036 119.970 119.800 0.223 0.000 2.084 33 Q HA -0.093 4.246 4.340 -0.001 0.000 0.202 33 Q C 1.996 178.013 176.000 0.029 0.000 0.978 33 Q CA 1.905 57.726 55.803 0.030 0.000 0.844 33 Q CB -0.275 28.394 28.738 -0.115 0.000 0.898 33 Q HN 0.413 nan 8.270 nan 0.000 0.426 34 A N 0.150 122.964 122.820 -0.010 0.000 1.930 34 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 34 A C 2.073 179.839 177.584 0.302 0.000 1.175 34 A CA 1.118 53.092 52.037 -0.105 0.000 0.627 34 A CB -0.600 18.222 19.000 -0.297 0.000 0.815 34 A HN 0.342 nan 8.150 nan 0.000 0.443 35 I N -0.765 120.018 120.570 0.354 0.000 2.202 35 I HA -0.291 3.879 4.170 -0.001 0.000 0.242 35 I C 2.379 178.599 176.117 0.171 0.000 1.091 35 I CA 1.075 62.550 61.300 0.293 0.000 1.368 35 I CB -0.383 37.722 38.000 0.175 0.000 1.058 35 I HN 0.353 nan 8.210 nan 0.000 0.410 36 C N 0.871 120.296 119.300 0.209 0.000 2.435 36 C HA -0.036 4.423 4.460 -0.001 0.000 0.279 36 C C 2.962 178.072 174.990 0.200 0.000 1.321 36 C CA 0.770 59.929 59.018 0.236 0.000 1.752 36 C CB -1.710 26.248 27.740 0.363 0.000 1.959 36 C HN 0.673 nan 8.230 nan 0.000 0.500 37 G N 0.450 109.360 108.800 0.183 0.000 2.440 37 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.218 37 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.218 37 G C 1.613 176.541 174.900 0.047 0.000 1.154 37 G CA 1.196 46.412 45.100 0.193 0.000 0.767 37 G HN 0.569 nan 8.290 nan 0.000 0.552 38 M N -0.158 119.400 119.600 -0.070 0.000 2.156 38 M HA 0.169 4.648 4.480 -0.001 0.000 0.264 38 M C 2.396 178.513 176.300 -0.305 0.000 1.067 38 M CA 1.051 56.026 55.300 -0.542 0.000 1.131 38 M CB -0.152 32.142 32.600 -0.510 0.000 1.368 38 M HN 0.176 nan 8.290 nan 0.000 0.416 39 L N -0.027 121.114 121.223 -0.136 0.000 2.079 39 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 39 L C 2.604 179.490 176.870 0.026 0.000 1.081 39 L CA 1.358 56.109 54.840 -0.149 0.000 0.752 39 L CB -1.432 40.469 42.059 -0.263 0.000 0.896 39 L HN 0.547 nan 8.230 nan 0.000 0.433 40 G N -0.332 108.569 108.800 0.169 0.000 2.442 40 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.219 40 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.219 40 G C 1.433 176.395 174.900 0.103 0.000 1.141 40 G CA 0.777 46.005 45.100 0.214 0.000 0.763 40 G HN 0.355 nan 8.290 nan 0.000 0.554 41 N N 0.213 118.924 118.700 0.018 0.000 2.080 41 N HA -0.034 4.706 4.740 -0.001 0.000 0.189 41 N C 2.425 177.928 175.510 -0.011 0.000 1.036 41 N CA 1.099 54.158 53.050 0.015 0.000 0.846 41 N CB -0.276 38.223 38.487 0.021 0.000 1.015 41 N HN 0.275 nan 8.380 nan 0.000 0.423 42 M N 1.181 120.731 119.600 -0.083 0.000 2.195 42 M HA -0.239 4.241 4.480 -0.001 0.000 0.260 42 M C 2.326 178.604 176.300 -0.037 0.000 1.066 42 M CA 1.456 56.697 55.300 -0.100 0.000 1.089 42 M CB -0.287 32.210 32.600 -0.171 0.000 1.377 42 M HN 0.221 nan 8.290 nan 0.000 0.411 43 Q N -0.168 119.647 119.800 0.026 0.000 2.046 43 Q HA -0.156 4.183 4.340 -0.001 0.000 0.200 43 Q C 1.964 178.001 176.000 0.063 0.000 0.975 43 Q CA 1.910 57.766 55.803 0.089 0.000 0.836 43 Q CB 0.084 28.958 28.738 0.228 0.000 0.896 43 Q HN 0.413 nan 8.270 nan 0.000 0.428 44 S N 0.629 116.359 115.700 0.051 0.000 2.382 44 S HA -0.117 4.352 4.470 -0.001 0.000 0.228 44 S C 1.625 176.246 174.600 0.035 0.000 1.027 44 S CA 1.079 59.300 58.200 0.036 0.000 0.991 44 S CB -0.112 63.107 63.200 0.032 0.000 0.823 44 S HN 0.388 nan 8.310 nan 0.000 0.469 45 E N 1.147 121.360 120.200 0.021 0.000 2.046 45 E HA -0.017 4.332 4.350 -0.001 0.000 0.190 45 E C 1.789 178.407 176.600 0.029 0.000 0.982 45 E CA 1.386 57.793 56.400 0.012 0.000 0.800 45 E CB -0.132 29.550 29.700 -0.030 0.000 0.756 45 E HN 0.622 nan 8.360 nan 0.000 0.449 46 S N -1.522 114.187 115.700 0.016 0.000 2.998 46 S HA 0.008 4.477 4.470 -0.001 0.000 0.256 46 S C 0.432 175.055 174.600 0.038 0.000 0.970 46 S CA 0.546 58.751 58.200 0.008 0.000 1.238 46 S CB -0.183 62.957 63.200 -0.099 0.000 1.170 46 S HN 0.107 nan 8.310 nan 0.000 0.663 47 T N 1.921 116.519 114.554 0.074 0.000 3.946 47 T HA -0.257 4.093 4.350 -0.001 0.000 0.356 47 T C 0.496 175.202 174.700 0.009 0.000 0.758 47 T CA 0.746 62.892 62.100 0.076 0.000 1.911 47 T CB -3.085 65.865 68.868 0.137 0.000 1.835 47 T HN 1.518 nan 8.240 nan 0.000 0.807 48 I N -2.341 118.204 120.570 -0.041 0.000 6.679 48 I HA -0.238 3.932 4.170 -0.001 0.000 0.126 48 I C 0.274 176.333 176.117 -0.096 0.000 1.811 48 I CA 0.971 62.209 61.300 -0.102 0.000 2.117 48 I CB -1.942 35.964 38.000 -0.157 0.000 3.492 48 I HN 0.700 nan 8.210 nan 0.000 0.193 49 N N 2.309 120.944 118.700 -0.108 0.000 2.483 49 N HA 0.384 5.124 4.740 -0.001 0.000 0.267 49 N C -1.768 173.621 175.510 -0.201 0.000 0.998 49 N CA -2.280 50.699 53.050 -0.117 0.000 0.918 49 N CB 2.002 40.430 38.487 -0.099 0.000 1.215 49 N HN -0.195 nan 8.380 nan 0.000 0.500 50 P HA 0.077 nan 4.420 nan 0.000 0.225 50 P C 0.794 177.827 177.300 -0.445 0.000 1.148 50 P CA 0.773 63.708 63.100 -0.276 0.000 0.779 50 P CB 0.282 31.884 31.700 -0.164 0.000 0.780 51 G N -1.322 107.307 108.800 -0.285 0.000 3.233 51 G HA2 0.153 4.113 3.960 -0.001 0.000 0.234 51 G HA3 0.153 4.113 3.960 -0.001 0.000 0.234 51 G C -0.026 174.772 174.900 -0.170 0.000 1.137 51 G CA -0.053 44.956 45.100 -0.152 0.000 0.763 51 G HN 0.184 nan 8.290 nan 0.000 0.549 52 L N 0.753 121.750 121.223 -0.376 0.000 2.331 52 L HA 0.628 4.967 4.340 -0.001 0.000 0.278 52 L C -0.840 175.906 176.870 -0.206 0.000 1.106 52 L CA -0.948 53.761 54.840 -0.218 0.000 0.824 52 L CB 0.591 42.519 42.059 -0.218 0.000 1.142 52 L HN 0.155 nan 8.230 nan 0.000 0.443 53 W N 3.839 125.203 121.300 0.107 0.000 2.496 53 W HA 0.440 5.100 4.660 -0.001 0.000 0.327 53 W C -0.052 176.539 176.519 0.119 0.000 1.086 53 W CA -0.396 57.076 57.345 0.212 0.000 1.222 53 W CB 0.879 30.476 29.460 0.227 0.000 1.304 53 W HN 0.485 nan 8.180 nan 0.000 0.547 54 Q N 2.322 122.346 119.800 0.374 0.000 2.349 54 Q HA -0.058 4.281 4.340 -0.001 0.000 0.287 54 Q C 0.534 176.684 176.000 0.250 0.000 1.044 54 Q CA 1.066 57.025 55.803 0.261 0.000 0.918 54 Q CB -0.000 28.874 28.738 0.227 0.000 1.242 54 Q HN 0.756 nan 8.270 nan 0.000 0.405 55 N N 2.645 121.470 118.700 0.209 0.000 2.765 55 N HA -0.281 4.458 4.740 -0.001 0.000 0.248 55 N C -0.253 175.362 175.510 0.175 0.000 1.063 55 N CA 0.629 53.786 53.050 0.179 0.000 0.862 55 N CB -1.037 37.531 38.487 0.134 0.000 1.145 55 N HN 0.748 nan 8.380 nan 0.000 0.581 56 L N -2.493 118.849 121.223 0.199 0.000 4.696 56 L HA -0.229 4.110 4.340 -0.001 0.000 0.425 56 L C -0.003 176.939 176.870 0.120 0.000 1.115 56 L CA 0.783 55.721 54.840 0.163 0.000 0.996 56 L CB -1.314 40.809 42.059 0.107 0.000 2.077 56 L HN 0.303 nan 8.230 nan 0.000 0.792 57 D N 2.333 122.809 120.400 0.126 0.000 2.545 57 D HA 0.097 4.737 4.640 -0.001 0.000 0.227 57 D C 0.718 176.881 176.300 -0.228 0.000 1.150 57 D CA 0.123 54.121 54.000 -0.003 0.000 1.046 57 D CB 0.245 41.070 40.800 0.041 0.000 1.098 57 D HN 0.331 nan 8.370 nan 0.000 0.502 58 E N 1.392 121.339 120.200 -0.422 0.000 2.480 58 E HA 0.209 4.559 4.350 -0.001 0.000 0.258 58 E C 1.086 177.001 176.600 -1.142 0.000 0.984 58 E CA 0.611 56.338 56.400 -1.121 0.000 0.930 58 E CB 0.116 29.485 29.700 -0.551 0.000 0.936 58 E HN 0.584 nan 8.360 nan 0.000 0.466 59 G N 4.315 111.877 108.800 -2.063 0.000 2.195 59 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.246 59 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.246 59 G C 0.325 174.858 174.900 -0.612 0.000 0.984 59 G CA 0.114 44.567 45.100 -1.078 0.000 0.633 59 G HN 0.643 nan 8.290 nan 0.000 0.525 60 N N 1.484 119.885 118.700 -0.499 0.000 2.434 60 N HA 0.260 5.000 4.740 -0.001 0.000 0.273 60 N C 1.435 177.027 175.510 0.137 0.000 1.210 60 N CA 0.939 53.930 53.050 -0.098 0.000 0.992 60 N CB 0.269 38.750 38.487 -0.011 0.000 1.355 60 N HN 0.177 nan 8.380 nan 0.000 0.495 61 T N 0.541 115.158 114.554 0.105 0.000 2.977 61 T HA -0.115 4.234 4.350 -0.001 0.000 0.271 61 T C 1.610 176.410 174.700 0.167 0.000 1.105 61 T CA 1.581 63.789 62.100 0.180 0.000 1.116 61 T CB 0.013 68.911 68.868 0.051 0.000 0.878 61 T HN 0.664 nan 8.240 nan 0.000 0.509 62 S N -0.190 115.590 115.700 0.135 0.000 2.562 62 S HA 0.259 4.728 4.470 -0.001 0.000 0.221 62 S C 0.728 175.420 174.600 0.153 0.000 0.975 62 S CA -0.131 58.140 58.200 0.118 0.000 0.918 62 S CB -0.122 63.126 63.200 0.079 0.000 0.772 62 S HN 0.350 nan 8.310 nan 0.000 0.531 63 L N 0.361 121.715 121.223 0.218 0.000 2.491 63 L HA 0.667 5.007 4.340 -0.001 0.000 0.264 63 L C 1.055 178.099 176.870 0.289 0.000 1.053 63 L CA -1.062 53.918 54.840 0.234 0.000 0.858 63 L CB 0.148 42.354 42.059 0.246 0.000 1.519 63 L HN 0.227 nan 8.230 nan 0.000 0.508 64 G N -0.333 108.623 108.800 0.261 0.000 2.442 64 G HA2 0.359 4.319 3.960 -0.001 0.000 0.249 64 G HA3 0.359 4.319 3.960 -0.001 0.000 0.249 64 G C -1.418 173.661 174.900 0.299 0.000 1.263 64 G CA 0.113 45.361 45.100 0.248 0.000 0.846 64 G HN 0.365 nan 8.290 nan 0.000 0.555 65 F N 1.389 121.372 119.950 0.055 0.000 2.591 65 F HA 0.634 5.160 4.527 -0.001 0.000 0.309 65 F C 0.434 176.240 175.800 0.009 0.000 1.098 65 F CA 0.735 58.628 58.000 -0.179 0.000 0.937 65 F CB 1.747 40.412 39.000 -0.559 0.000 1.250 65 F HN 1.336 nan 8.300 nan 0.000 0.447 66 G N 4.118 112.299 108.800 -1.032 0.000 2.548 66 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.208 66 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.208 66 G C 0.180 174.871 174.900 -0.349 0.000 1.308 66 G CA -0.348 44.247 45.100 -0.842 0.000 0.924 66 G HN 0.959 nan 8.290 nan 0.000 0.540 67 L N 0.094 121.192 121.223 -0.208 0.000 2.046 67 L HA -0.048 4.291 4.340 -0.001 0.000 0.208 67 L C 2.853 179.552 176.870 -0.286 0.000 1.077 67 L CA 2.328 57.032 54.840 -0.227 0.000 0.747 67 L CB -0.599 41.356 42.059 -0.174 0.000 0.896 67 L HN 0.935 nan 8.230 nan 0.000 0.432 68 V N -4.782 114.830 119.914 -0.503 0.000 3.542 68 V HA 0.178 4.298 4.120 -0.001 0.000 0.296 68 V C 0.443 176.343 176.094 -0.324 0.000 1.364 68 V CA -0.456 61.580 62.300 -0.439 0.000 1.118 68 V CB 0.046 31.532 31.823 -0.560 0.000 0.972 68 V HN 0.469 nan 8.190 nan 0.000 0.430 69 Q N 0.148 119.808 119.800 -0.233 0.000 2.454 69 Q HA -0.191 4.149 4.340 -0.001 0.000 0.341 69 Q C -0.484 175.528 176.000 0.021 0.000 1.437 69 Q CA 0.843 56.617 55.803 -0.049 0.000 0.935 69 Q CB -1.356 27.374 28.738 -0.014 0.000 1.164 69 Q HN 0.864 nan 8.270 nan 0.000 0.373 70 W N 0.866 122.189 121.300 0.038 0.000 2.347 70 W HA 0.054 4.714 4.660 -0.001 0.000 0.333 70 W C 0.532 177.110 176.519 0.098 0.000 1.383 70 W CA 0.594 57.986 57.345 0.079 0.000 1.283 70 W CB 0.526 30.054 29.460 0.113 0.000 1.253 70 W HN 0.104 nan 8.180 nan 0.000 0.563 71 T N 5.748 120.456 114.554 0.257 0.000 2.937 71 T HA 0.243 4.593 4.350 -0.001 0.000 0.297 71 T C -2.011 172.778 174.700 0.148 0.000 0.991 71 T CA -1.019 61.192 62.100 0.185 0.000 0.990 71 T CB 2.105 71.042 68.868 0.115 0.000 0.991 71 T HN 0.118 nan 8.240 nan 0.000 0.440 72 P HA 0.298 nan 4.420 nan 0.000 0.272 72 P C 0.791 178.223 177.300 0.220 0.000 1.223 72 P CA -0.399 62.802 63.100 0.170 0.000 0.784 72 P CB 0.722 32.497 31.700 0.124 0.000 0.923 73 A N 2.688 125.659 122.820 0.252 0.000 1.908 73 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 73 A C 2.293 179.964 177.584 0.145 0.000 1.181 73 A CA 2.443 54.640 52.037 0.267 0.000 0.627 73 A CB -1.757 17.403 19.000 0.266 0.000 0.818 73 A HN 0.701 nan 8.150 nan 0.000 0.445 74 S N 1.414 117.165 115.700 0.086 0.000 2.400 74 S HA -0.332 4.137 4.470 -0.001 0.000 0.234 74 S C 1.622 176.222 174.600 0.000 0.000 1.049 74 S CA 1.734 59.937 58.200 0.004 0.000 1.039 74 S CB -1.025 62.184 63.200 0.016 0.000 0.856 74 S HN 0.673 nan 8.310 nan 0.000 0.465 75 N N 0.981 119.721 118.700 0.066 0.000 2.205 75 N HA -0.133 4.606 4.740 -0.001 0.000 0.186 75 N C 1.514 177.028 175.510 0.007 0.000 1.015 75 N CA 1.859 54.946 53.050 0.062 0.000 0.862 75 N CB -0.641 37.923 38.487 0.129 0.000 0.986 75 N HN 0.843 nan 8.380 nan 0.000 0.429 76 Y N 0.745 120.955 120.300 -0.150 0.000 2.389 76 Y HA 0.239 4.788 4.550 -0.001 0.000 0.292 76 Y C 2.150 177.987 175.900 -0.106 0.000 1.117 76 Y CA 0.413 58.321 58.100 -0.319 0.000 1.195 76 Y CB -0.142 37.855 38.460 -0.772 0.000 1.076 76 Y HN -0.152 nan 8.280 nan 0.000 0.548 77 I N 1.122 121.435 120.570 -0.428 0.000 2.226 77 I HA -0.332 3.838 4.170 -0.001 0.000 0.245 77 I C 1.678 177.550 176.117 -0.409 0.000 1.100 77 I CA 1.974 62.930 61.300 -0.573 0.000 1.374 77 I CB -0.533 37.115 38.000 -0.587 0.000 1.057 77 I HN 0.367 nan 8.210 nan 0.000 0.413 78 N N -0.225 118.323 118.700 -0.253 0.000 2.166 78 N HA -0.256 4.484 4.740 -0.001 0.000 0.186 78 N C 1.682 177.084 175.510 -0.181 0.000 1.019 78 N CA 1.283 54.226 53.050 -0.180 0.000 0.856 78 N CB -0.230 38.195 38.487 -0.102 0.000 0.993 78 N HN 0.417 nan 8.380 nan 0.000 0.426 79 W N 2.046 123.120 121.300 -0.377 0.000 2.358 79 W HA -0.072 4.587 4.660 -0.001 0.000 0.303 79 W C 2.362 178.634 176.519 -0.413 0.000 1.208 79 W CA 1.598 58.684 57.345 -0.432 0.000 1.274 79 W CB -0.336 28.787 29.460 -0.563 0.000 1.138 79 W HN -0.001 nan 8.180 nan 0.000 0.515 80 A N 0.978 123.551 122.820 -0.412 0.000 1.865 80 A HA -0.286 4.034 4.320 -0.001 0.000 0.217 80 A C 1.939 179.239 177.584 -0.473 0.000 1.191 80 A CA 2.000 53.715 52.037 -0.537 0.000 0.623 80 A CB -1.270 17.489 19.000 -0.402 0.000 0.826 80 A HN 0.473 nan 8.150 nan 0.000 0.444 81 N N 0.461 118.959 118.700 -0.338 0.000 2.272 81 N HA -0.145 4.594 4.740 -0.001 0.000 0.185 81 N C 1.938 177.288 175.510 -0.266 0.000 1.014 81 N CA 1.767 54.668 53.050 -0.247 0.000 0.870 81 N CB -0.273 38.102 38.487 -0.188 0.000 0.975 81 N HN 0.684 nan 8.380 nan 0.000 0.433 82 S N 0.110 115.602 115.700 -0.347 0.000 2.470 82 S HA 0.042 4.511 4.470 -0.001 0.000 0.225 82 S C 1.478 175.860 174.600 -0.363 0.000 1.006 82 S CA 0.363 58.377 58.200 -0.310 0.000 0.934 82 S CB 0.115 63.142 63.200 -0.288 0.000 0.778 82 S HN 0.202 nan 8.310 nan 0.000 0.517 83 Q N 0.891 120.358 119.800 -0.555 0.000 2.360 83 Q HA 0.245 4.584 4.340 -0.001 0.000 0.202 83 Q C 1.133 176.946 176.000 -0.311 0.000 0.915 83 Q CA 0.528 56.028 55.803 -0.504 0.000 0.943 83 Q CB 0.105 28.311 28.738 -0.886 0.000 1.064 83 Q HN 0.768 nan 8.270 nan 0.000 0.511 84 G N 1.611 110.253 108.800 -0.263 0.000 2.221 84 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.265 84 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.265 84 G C -0.196 174.620 174.900 -0.140 0.000 1.041 84 G CA 0.108 45.111 45.100 -0.162 0.000 0.807 84 G HN 0.260 nan 8.290 nan 0.000 0.502 85 L N 0.979 122.090 121.223 -0.187 0.000 2.329 85 L HA 0.527 4.867 4.340 -0.001 0.000 0.279 85 L C -1.683 175.151 176.870 -0.061 0.000 1.014 85 L CA -2.483 52.289 54.840 -0.113 0.000 0.814 85 L CB 2.123 44.100 42.059 -0.136 0.000 1.257 85 L HN -0.050 nan 8.230 nan 0.000 0.424 86 P HA -0.003 nan 4.420 nan 0.000 0.271 86 P C -0.283 177.051 177.300 0.057 0.000 1.216 86 P CA -0.141 62.967 63.100 0.014 0.000 0.771 86 P CB 0.534 32.229 31.700 -0.009 0.000 0.864 87 Y N 2.462 122.747 120.300 -0.025 0.000 2.286 87 Y HA 0.121 4.670 4.550 -0.001 0.000 0.293 87 Y C 1.207 177.273 175.900 0.276 0.000 1.124 87 Y CA 0.619 58.732 58.100 0.022 0.000 1.178 87 Y CB -0.238 38.101 38.460 -0.202 0.000 1.010 87 Y HN 0.118 nan 8.280 nan 0.000 0.536 88 K N 2.704 122.737 120.400 -0.612 0.000 2.307 88 K HA 0.096 4.415 4.320 -0.001 0.000 0.240 88 K C -1.032 175.523 176.600 -0.076 0.000 1.214 88 K CA -0.061 56.035 56.287 -0.318 0.000 1.149 88 K CB -0.560 31.638 32.500 -0.504 0.000 1.668 88 K HN 0.395 nan 8.250 nan 0.000 0.314 89 N N 3.343 122.065 118.700 0.036 0.000 2.452 89 N HA 0.012 4.752 4.740 -0.001 0.000 0.277 89 N C 0.250 175.763 175.510 0.004 0.000 1.078 89 N CA -0.296 52.759 53.050 0.008 0.000 0.947 89 N CB 1.320 39.824 38.487 0.028 0.000 1.655 89 N HN 0.229 nan 8.380 nan 0.000 0.490 90 M N 2.940 122.499 119.600 -0.069 0.000 2.082 90 M HA -0.129 4.351 4.480 -0.001 0.000 0.258 90 M C 0.881 177.132 176.300 -0.083 0.000 1.071 90 M CA 2.141 57.379 55.300 -0.103 0.000 1.103 90 M CB -0.506 31.963 32.600 -0.218 0.000 1.307 90 M HN 0.573 nan 8.290 nan 0.000 0.409 91 D N -0.473 119.895 120.400 -0.054 0.000 2.104 91 D HA -0.124 4.515 4.640 -0.001 0.000 0.194 91 D C 2.047 178.348 176.300 0.001 0.000 0.994 91 D CA 1.911 55.850 54.000 -0.102 0.000 0.830 91 D CB -0.507 40.343 40.800 0.084 0.000 0.959 91 D HN 0.417 nan 8.370 nan 0.000 0.452 92 S N 0.596 116.366 115.700 0.117 0.000 2.370 92 S HA -0.172 4.297 4.470 -0.001 0.000 0.226 92 S C 1.809 176.607 174.600 0.330 0.000 1.033 92 S CA 1.030 59.397 58.200 0.279 0.000 1.011 92 S CB -0.256 63.125 63.200 0.302 0.000 0.852 92 S HN 0.395 nan 8.310 nan 0.000 0.457 93 E N 0.883 121.154 120.200 0.119 0.000 2.106 93 E HA -0.012 4.337 4.350 -0.001 0.000 0.192 93 E C 1.990 178.618 176.600 0.047 0.000 0.984 93 E CA 0.659 56.995 56.400 -0.106 0.000 0.806 93 E CB -0.250 29.384 29.700 -0.109 0.000 0.750 93 E HN 0.425 nan 8.360 nan 0.000 0.458 94 L N 0.831 122.028 121.223 -0.043 0.000 2.093 94 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 94 L C 2.316 179.210 176.870 0.039 0.000 1.085 94 L CA 1.178 55.946 54.840 -0.118 0.000 0.755 94 L CB -0.251 41.504 42.059 -0.506 0.000 0.904 94 L HN 0.026 nan 8.230 nan 0.000 0.435 95 K N -0.332 120.149 120.400 0.134 0.000 2.211 95 K HA -0.188 4.131 4.320 -0.001 0.000 0.203 95 K C 2.196 178.970 176.600 0.290 0.000 1.050 95 K CA 0.783 57.265 56.287 0.326 0.000 0.945 95 K CB -0.012 32.760 32.500 0.453 0.000 0.732 95 K HN 0.031 nan 8.250 nan 0.000 0.451 96 R N 1.693 122.192 120.500 -0.003 0.000 2.066 96 R HA -0.038 4.302 4.340 -0.001 0.000 0.232 96 R C 1.791 178.164 176.300 0.123 0.000 1.131 96 R CA 1.383 57.189 56.100 -0.489 0.000 0.955 96 R CB -0.533 29.301 30.300 -0.776 0.000 0.851 96 R HN 0.121 nan 8.270 nan 0.000 0.432 97 I N 0.159 120.927 120.570 0.330 0.000 2.208 97 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 97 I C 2.173 178.515 176.117 0.375 0.000 1.097 97 I CA 1.513 63.083 61.300 0.450 0.000 1.363 97 I CB -0.320 37.893 38.000 0.355 0.000 1.051 97 I HN 0.159 nan 8.210 nan 0.000 0.413 98 I N -0.453 120.308 120.570 0.319 0.000 2.179 98 I HA -0.316 3.853 4.170 -0.001 0.000 0.242 98 I C 2.486 178.762 176.117 0.265 0.000 1.088 98 I CA 1.716 63.203 61.300 0.311 0.000 1.357 98 I CB -0.457 37.733 38.000 0.317 0.000 1.051 98 I HN 0.389 nan 8.210 nan 0.000 0.409 99 W N 2.288 123.670 121.300 0.136 0.000 2.321 99 W HA -0.245 4.415 4.660 -0.001 0.000 0.306 99 W C 2.367 178.941 176.519 0.091 0.000 1.217 99 W CA 1.870 59.293 57.345 0.131 0.000 1.257 99 W CB -0.075 29.465 29.460 0.133 0.000 1.145 99 W HN 0.101 nan 8.180 nan 0.000 0.509 100 E N -0.388 120.065 120.200 0.422 0.000 2.077 100 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 100 E C 2.082 178.735 176.600 0.088 0.000 0.989 100 E CA 1.962 58.576 56.400 0.356 0.000 0.800 100 E CB -0.620 29.501 29.700 0.702 0.000 0.746 100 E HN 0.179 nan 8.360 nan 0.000 0.452 101 V N 2.326 122.121 119.914 -0.199 0.000 2.255 101 V HA -0.275 3.845 4.120 -0.001 0.000 0.247 101 V C 1.705 177.649 176.094 -0.250 0.000 1.051 101 V CA 1.865 63.867 62.300 -0.496 0.000 1.018 101 V CB -0.552 30.852 31.823 -0.698 0.000 0.641 101 V HN 0.276 nan 8.190 nan 0.000 0.445 102 N N 0.694 119.271 118.700 -0.204 0.000 2.573 102 N HA -0.073 4.667 4.740 -0.001 0.000 0.187 102 N C 0.830 176.175 175.510 -0.276 0.000 1.107 102 N CA 0.950 53.881 53.050 -0.198 0.000 0.918 102 N CB -0.341 38.064 38.487 -0.137 0.000 0.966 102 N HN 0.663 nan 8.380 nan 0.000 0.448 103 N N -0.195 118.276 118.700 -0.381 0.000 2.305 103 N HA 0.048 4.787 4.740 -0.001 0.000 0.248 103 N C -0.760 174.606 175.510 -0.240 0.000 1.290 103 N CA -0.272 52.514 53.050 -0.439 0.000 0.873 103 N CB 0.299 38.179 38.487 -1.011 0.000 1.261 103 N HN -0.111 nan 8.380 nan 0.000 0.504 104 N N 1.505 120.138 118.700 -0.111 0.000 2.700 104 N HA -0.249 4.490 4.740 -0.001 0.000 0.265 104 N C -0.778 174.784 175.510 0.088 0.000 0.975 104 N CA 0.641 53.708 53.050 0.029 0.000 0.800 104 N CB -0.755 37.750 38.487 0.030 0.000 0.908 104 N HN 0.455 nan 8.380 nan 0.000 0.551 105 A N 0.527 123.425 122.820 0.130 0.000 2.279 105 A HA 0.582 4.901 4.320 -0.001 0.000 0.303 105 A C 1.229 178.979 177.584 0.277 0.000 1.108 105 A CA 0.780 52.950 52.037 0.222 0.000 0.830 105 A CB 0.741 19.957 19.000 0.361 0.000 1.106 105 A HN 0.704 nan 8.150 nan 0.000 0.493 106 Q N -0.298 119.588 119.800 0.144 0.000 2.306 106 Q HA -0.205 4.135 4.340 -0.001 0.000 0.179 106 Q C 0.235 176.158 176.000 -0.128 0.000 2.892 106 Q CA 2.361 58.125 55.803 -0.066 0.000 0.250 106 Q CB -1.509 27.060 28.738 -0.282 0.000 0.245 106 Q HN 0.926 nan 8.270 nan 0.000 0.415 107 W N 2.450 123.615 121.300 -0.225 0.000 2.295 107 W HA 0.384 5.043 4.660 -0.001 0.000 0.335 107 W C -0.323 176.088 176.519 -0.179 0.000 1.351 107 W CA 0.531 57.696 57.345 -0.300 0.000 1.273 107 W CB -0.077 29.197 29.460 -0.311 0.000 1.214 107 W HN 0.365 nan 8.180 nan 0.000 0.563 108 I N 6.422 126.766 120.570 -0.377 0.000 2.406 108 I HA 0.007 4.177 4.170 -0.001 0.000 0.290 108 I C 0.470 176.402 176.117 -0.308 0.000 0.999 108 I CA -0.797 60.378 61.300 -0.210 0.000 1.124 108 I CB 1.456 39.336 38.000 -0.201 0.000 1.289 108 I HN 0.308 nan 8.210 nan 0.000 0.441 109 N N 7.332 126.048 118.700 0.028 0.000 2.549 109 N HA 0.151 4.891 4.740 -0.001 0.000 0.267 109 N C 0.203 175.709 175.510 -0.006 0.000 1.182 109 N CA 0.285 53.409 53.050 0.123 0.000 1.019 109 N CB 0.357 38.976 38.487 0.220 0.000 1.380 109 N HN 0.612 nan 8.380 nan 0.000 0.505 110 L N 1.799 122.953 121.223 -0.114 0.000 2.693 110 L HA 0.280 4.620 4.340 -0.001 0.000 0.235 110 L C 0.848 177.685 176.870 -0.055 0.000 1.127 110 L CA 0.079 54.856 54.840 -0.105 0.000 0.914 110 L CB 0.284 42.237 42.059 -0.176 0.000 1.193 110 L HN 0.170 nan 8.230 nan 0.000 0.502 111 R N 0.168 120.666 120.500 -0.003 0.000 2.637 111 R HA 0.118 4.457 4.340 -0.001 0.000 0.446 111 R C -0.553 175.798 176.300 0.085 0.000 1.024 111 R CA -0.125 55.996 56.100 0.036 0.000 1.080 111 R CB -0.000 30.323 30.300 0.038 0.000 1.421 111 R HN 0.021 nan 8.270 nan 0.000 0.593 112 D N 1.235 121.687 120.400 0.087 0.000 2.705 112 D HA -0.209 4.430 4.640 -0.001 0.000 0.240 112 D C -0.807 175.569 176.300 0.126 0.000 1.137 112 D CA 1.021 55.075 54.000 0.090 0.000 0.677 112 D CB -0.607 40.229 40.800 0.059 0.000 1.049 112 D HN 0.388 nan 8.370 nan 0.000 0.427 113 M N 0.895 120.614 119.600 0.198 0.000 2.319 113 M HA 0.194 4.673 4.480 -0.001 0.000 0.265 113 M C -0.448 176.053 176.300 0.334 0.000 1.038 113 M CA -0.303 55.139 55.300 0.236 0.000 0.946 113 M CB 1.356 34.137 32.600 0.303 0.000 1.984 113 M HN 0.144 nan 8.290 nan 0.000 0.482 114 T N 0.943 115.566 114.554 0.114 0.000 2.816 114 T HA 0.317 4.666 4.350 -0.001 0.000 0.282 114 T C 0.783 175.136 174.700 -0.578 0.000 0.993 114 T CA -0.491 61.553 62.100 -0.093 0.000 0.994 114 T CB 0.667 69.492 68.868 -0.071 0.000 1.025 114 T HN 0.544 nan 8.240 nan 0.000 0.529 115 F N 1.213 120.353 119.950 -1.351 0.000 2.102 115 F HA 0.060 4.587 4.527 -0.001 0.000 0.298 115 F C 2.334 177.748 175.800 -0.644 0.000 1.105 115 F CA 1.194 58.355 58.000 -1.398 0.000 1.239 115 F CB -0.794 37.648 39.000 -0.930 0.000 0.991 115 F HN 0.645 nan 8.300 nan 0.000 0.474 116 K N -0.039 120.199 120.400 -0.270 0.000 2.147 116 K HA -0.182 4.137 4.320 -0.001 0.000 0.205 116 K C 1.896 178.372 176.600 -0.207 0.000 1.049 116 K CA 1.638 57.771 56.287 -0.256 0.000 0.936 116 K CB -0.196 32.193 32.500 -0.184 0.000 0.722 116 K HN 0.361 nan 8.250 nan 0.000 0.446 117 E N -0.285 119.825 120.200 -0.151 0.000 2.106 117 E HA -0.216 4.134 4.350 -0.001 0.000 0.192 117 E C 1.770 178.310 176.600 -0.101 0.000 0.984 117 E CA 1.020 57.362 56.400 -0.097 0.000 0.806 117 E CB -0.138 29.541 29.700 -0.035 0.000 0.750 117 E HN 0.345 nan 8.360 nan 0.000 0.458 118 Y N 1.990 122.159 120.300 -0.219 0.000 2.114 118 Y HA -0.222 4.328 4.550 -0.001 0.000 0.284 118 Y C 2.215 177.995 175.900 -0.200 0.000 1.143 118 Y CA 1.912 59.928 58.100 -0.141 0.000 1.135 118 Y CB -0.199 38.158 38.460 -0.172 0.000 0.980 118 Y HN 0.070 nan 8.280 nan 0.000 0.499 119 I N -1.546 118.807 120.570 -0.361 0.000 2.756 119 I HA -0.143 4.026 4.170 -0.001 0.000 0.262 119 I C 1.462 177.317 176.117 -0.436 0.000 1.225 119 I CA 1.458 62.338 61.300 -0.700 0.000 1.472 119 I CB -0.284 36.910 38.000 -1.343 0.000 1.094 119 I HN 0.004 nan 8.210 nan 0.000 0.454 120 K N 1.160 121.381 120.400 -0.298 0.000 2.374 120 K HA 0.255 4.575 4.320 -0.001 0.000 0.196 120 K C 0.791 177.303 176.600 -0.146 0.000 1.023 120 K CA 0.097 56.279 56.287 -0.175 0.000 1.103 120 K CB 0.234 32.654 32.500 -0.133 0.000 0.848 120 K HN 0.352 nan 8.250 nan 0.000 0.528 121 S N 0.783 116.357 115.700 -0.210 0.000 2.565 121 S HA 0.062 4.532 4.470 -0.001 0.000 0.276 121 S C 0.745 175.268 174.600 -0.130 0.000 1.326 121 S CA 0.041 58.141 58.200 -0.167 0.000 1.045 121 S CB 0.935 64.007 63.200 -0.214 0.000 0.918 121 S HN 0.185 nan 8.310 nan 0.000 0.505 122 T N 4.164 118.669 114.554 -0.080 0.000 3.215 122 T HA 0.275 4.624 4.350 -0.001 0.000 0.271 122 T C 0.333 174.992 174.700 -0.068 0.000 1.012 122 T CA -0.346 61.718 62.100 -0.061 0.000 0.899 122 T CB -0.416 68.436 68.868 -0.026 0.000 1.089 122 T HN 0.591 nan 8.240 nan 0.000 0.552 123 K N 2.112 122.469 120.400 -0.072 0.000 2.285 123 K HA 0.165 4.485 4.320 -0.001 0.000 0.255 123 K C 0.772 177.314 176.600 -0.096 0.000 1.000 123 K CA 0.062 56.314 56.287 -0.058 0.000 0.887 123 K CB 0.271 32.755 32.500 -0.025 0.000 0.997 123 K HN 0.406 nan 8.250 nan 0.000 0.510 124 T N -0.947 113.557 114.554 -0.083 0.000 2.926 124 T HA 0.059 4.409 4.350 -0.001 0.000 0.307 124 T C -1.946 172.681 174.700 -0.121 0.000 1.059 124 T CA -1.555 60.465 62.100 -0.133 0.000 1.122 124 T CB 0.751 69.570 68.868 -0.081 0.000 0.972 124 T HN 0.272 nan 8.240 nan 0.000 0.545 125 P HA -0.146 nan 4.420 nan 0.000 0.216 125 P C 1.679 178.994 177.300 0.025 0.000 1.150 125 P CA 1.033 64.087 63.100 -0.076 0.000 0.843 125 P CB 0.012 31.664 31.700 -0.080 0.000 0.787 126 R N 0.447 120.955 120.500 0.014 0.000 2.080 126 R HA -0.196 4.143 4.340 -0.001 0.000 0.236 126 R C 2.133 178.471 176.300 0.063 0.000 1.137 126 R CA 1.904 58.031 56.100 0.044 0.000 0.943 126 R CB -0.526 29.790 30.300 0.027 0.000 0.846 126 R HN 0.189 nan 8.270 nan 0.000 0.431 127 E N 0.250 120.479 120.200 0.048 0.000 2.077 127 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 127 E C 2.143 178.823 176.600 0.134 0.000 0.989 127 E CA 1.471 57.912 56.400 0.070 0.000 0.800 127 E CB -0.105 29.622 29.700 0.046 0.000 0.746 127 E HN 0.377 nan 8.360 nan 0.000 0.452 128 L N 0.500 121.813 121.223 0.151 0.000 2.046 128 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 128 L C 2.615 179.732 176.870 0.412 0.000 1.077 128 L CA 0.876 55.908 54.840 0.320 0.000 0.747 128 L CB -0.499 41.663 42.059 0.172 0.000 0.896 128 L HN 0.144 nan 8.230 nan 0.000 0.432 129 A N -0.073 122.899 122.820 0.254 0.000 1.917 129 A HA -0.251 4.069 4.320 -0.001 0.000 0.219 129 A C 2.262 179.966 177.584 0.200 0.000 1.182 129 A CA 1.904 54.070 52.037 0.214 0.000 0.633 129 A CB -0.376 18.709 19.000 0.142 0.000 0.819 129 A HN 0.321 nan 8.150 nan 0.000 0.448 130 M N -0.926 118.764 119.600 0.150 0.000 2.349 130 M HA 0.111 4.590 4.480 -0.001 0.000 0.266 130 M C 2.035 178.382 176.300 0.078 0.000 1.076 130 M CA 0.920 56.276 55.300 0.095 0.000 1.126 130 M CB -1.162 31.477 32.600 0.066 0.000 1.392 130 M HN 0.411 nan 8.290 nan 0.000 0.440 131 I N -0.871 119.787 120.570 0.146 0.000 2.333 131 I HA -0.249 3.920 4.170 -0.001 0.000 0.246 131 I C 2.347 178.439 176.117 -0.043 0.000 1.106 131 I CA 0.918 62.284 61.300 0.109 0.000 1.411 131 I CB -0.380 37.799 38.000 0.297 0.000 1.082 131 I HN 0.052 nan 8.210 nan 0.000 0.420 132 F N 1.234 121.143 119.950 -0.068 0.000 2.134 132 F HA -0.249 4.278 4.527 -0.001 0.000 0.299 132 F C 2.249 177.896 175.800 -0.254 0.000 1.097 132 F CA 1.461 59.297 58.000 -0.275 0.000 1.264 132 F CB -0.165 38.728 39.000 -0.178 0.000 1.001 132 F HN -0.060 nan 8.300 nan 0.000 0.479 133 L N 0.772 122.041 121.223 0.077 0.000 1.989 133 L HA -0.153 4.187 4.340 -0.001 0.000 0.211 133 L C 2.391 179.151 176.870 -0.183 0.000 1.071 133 L CA 2.340 57.172 54.840 -0.014 0.000 0.749 133 L CB -1.271 40.806 42.059 0.030 0.000 0.890 133 L HN 0.137 nan 8.230 nan 0.000 0.431 134 A N -2.086 120.607 122.820 -0.211 0.000 2.014 134 A HA -0.075 4.245 4.320 -0.001 0.000 0.218 134 A C 2.284 179.604 177.584 -0.440 0.000 1.163 134 A CA 1.716 53.599 52.037 -0.256 0.000 0.652 134 A CB -0.522 18.367 19.000 -0.185 0.000 0.808 134 A HN 0.554 nan 8.150 nan 0.000 0.449 135 S N -2.533 112.727 115.700 -0.734 0.000 2.412 135 S HA 0.074 4.544 4.470 -0.001 0.000 0.223 135 S C 1.800 175.673 174.600 -1.213 0.000 1.048 135 S CA 0.874 58.337 58.200 -1.230 0.000 0.954 135 S CB -0.436 61.427 63.200 -2.229 0.000 0.840 135 S HN 0.665 nan 8.310 nan 0.000 0.503 136 Y N 1.967 121.462 120.300 -1.343 0.000 2.301 136 Y HA 0.164 4.714 4.550 -0.001 0.000 0.295 136 Y C 2.287 177.796 175.900 -0.650 0.000 1.126 136 Y CA 1.020 58.479 58.100 -1.068 0.000 1.154 136 Y CB 0.117 37.574 38.460 -1.671 0.000 1.075 136 Y HN 0.054 nan 8.280 nan 0.000 0.534 137 E N 0.546 120.528 120.200 -0.365 0.000 2.060 137 E HA -0.018 4.331 4.350 -0.001 0.000 0.189 137 E C 0.124 176.601 176.600 -0.205 0.000 0.974 137 E CA 0.699 56.990 56.400 -0.182 0.000 0.808 137 E CB -0.103 29.581 29.700 -0.028 0.000 0.768 137 E HN 0.335 nan 8.360 nan 0.000 0.453 138 R N 1.537 121.907 120.500 -0.217 0.000 3.127 138 R HA -0.120 4.219 4.340 -0.001 0.000 0.247 138 R C -2.155 174.074 176.300 -0.117 0.000 0.896 138 R CA 0.192 56.184 56.100 -0.181 0.000 0.624 138 R CB -1.837 28.335 30.300 -0.213 0.000 1.154 138 R HN 0.273 nan 8.270 nan 0.000 0.474 139 P HA 0.169 nan 4.420 nan 0.000 0.276 139 P C 0.592 177.865 177.300 -0.045 0.000 1.252 139 P CA 0.037 63.105 63.100 -0.053 0.000 0.802 139 P CB 0.829 32.509 31.700 -0.034 0.000 1.035 140 A N 1.104 123.906 122.820 -0.030 0.000 1.933 140 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 140 A C 1.216 178.787 177.584 -0.023 0.000 1.175 140 A CA 1.281 53.303 52.037 -0.024 0.000 0.628 140 A CB -0.814 18.178 19.000 -0.014 0.000 0.814 140 A HN 0.655 nan 8.150 nan 0.000 0.444 141 N N -0.435 118.253 118.700 -0.019 0.000 2.444 141 N HA 0.311 5.050 4.740 -0.001 0.000 0.262 141 N C -2.335 173.162 175.510 -0.021 0.000 0.974 141 N CA -2.178 50.861 53.050 -0.018 0.000 0.933 141 N CB 1.862 40.342 38.487 -0.011 0.000 1.137 141 N HN -0.007 nan 8.380 nan 0.000 0.498 142 P HA 0.099 nan 4.420 nan 0.000 0.239 142 P C -0.734 176.555 177.300 -0.019 0.000 1.188 142 P CA 0.494 63.577 63.100 -0.029 0.000 0.794 142 P CB 0.226 31.905 31.700 -0.035 0.000 0.937 143 N N 1.159 119.850 118.700 -0.014 0.000 2.807 143 N HA 0.163 4.902 4.740 -0.001 0.000 0.259 143 N C -0.183 175.324 175.510 -0.005 0.000 1.149 143 N CA -0.081 52.964 53.050 -0.009 0.000 1.042 143 N CB -0.090 38.392 38.487 -0.009 0.000 1.367 143 N HN 0.132 nan 8.380 nan 0.000 0.516 144 Q N 1.213 121.012 119.800 -0.000 0.000 3.075 144 Q HA 0.138 4.477 4.340 -0.001 0.000 0.318 144 Q C -1.817 174.190 176.000 0.013 0.000 0.907 144 Q CA -1.460 54.346 55.803 0.005 0.000 0.882 144 Q CB 1.350 30.093 28.738 0.008 0.000 1.386 144 Q HN 0.441 nan 8.270 nan 0.000 0.408 145 P HA -0.216 nan 4.420 nan 0.000 0.226 145 P C 1.022 178.332 177.300 0.017 0.000 1.153 145 P CA 1.059 64.169 63.100 0.015 0.000 0.777 145 P CB 0.327 32.033 31.700 0.010 0.000 0.794 146 E N 1.594 121.800 120.200 0.010 0.000 2.209 146 E HA -0.205 4.145 4.350 -0.001 0.000 0.196 146 E C 1.781 178.393 176.600 0.020 0.000 0.993 146 E CA 0.872 57.275 56.400 0.005 0.000 0.819 146 E CB -0.704 28.991 29.700 -0.009 0.000 0.745 146 E HN 0.277 nan 8.360 nan 0.000 0.477 147 R N 0.542 121.063 120.500 0.036 0.000 2.105 147 R HA -0.088 4.251 4.340 -0.001 0.000 0.239 147 R C 2.651 178.998 176.300 0.078 0.000 1.135 147 R CA 1.455 57.592 56.100 0.062 0.000 0.967 147 R CB -0.655 29.686 30.300 0.068 0.000 0.861 147 R HN 0.395 nan 8.270 nan 0.000 0.442 148 G N 1.079 109.918 108.800 0.065 0.000 2.408 148 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.217 148 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.217 148 G C 0.896 175.835 174.900 0.065 0.000 1.150 148 G CA 0.794 45.935 45.100 0.069 0.000 0.776 148 G HN 0.206 nan 8.290 nan 0.000 0.542 149 D N 0.422 120.849 120.400 0.044 0.000 2.117 149 D HA -0.078 4.561 4.640 -0.001 0.000 0.198 149 D C 2.663 178.985 176.300 0.036 0.000 0.982 149 D CA 0.919 54.938 54.000 0.031 0.000 0.828 149 D CB -0.193 40.608 40.800 0.002 0.000 0.967 149 D HN 0.370 nan 8.370 nan 0.000 0.464 150 Q N 0.516 120.332 119.800 0.026 0.000 2.084 150 Q HA -0.054 4.285 4.340 -0.001 0.000 0.202 150 Q C 2.252 178.348 176.000 0.159 0.000 0.978 150 Q CA 1.402 57.207 55.803 0.004 0.000 0.844 150 Q CB -0.128 28.651 28.738 0.069 0.000 0.898 150 Q HN 0.205 nan 8.270 nan 0.000 0.426 151 A N 1.218 124.167 122.820 0.214 0.000 1.908 151 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 151 A C 1.949 179.688 177.584 0.259 0.000 1.181 151 A CA 1.549 53.752 52.037 0.276 0.000 0.627 151 A CB -0.383 18.725 19.000 0.180 0.000 0.818 151 A HN 0.226 nan 8.150 nan 0.000 0.445 152 E N -1.433 118.868 120.200 0.167 0.000 2.107 152 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 152 E C 1.812 178.510 176.600 0.163 0.000 0.982 152 E CA 1.246 57.739 56.400 0.155 0.000 0.809 152 E CB -0.505 29.249 29.700 0.089 0.000 0.756 152 E HN 0.803 nan 8.360 nan 0.000 0.459 153 Y N 0.237 120.501 120.300 -0.060 0.000 2.081 153 Y HA -0.274 4.276 4.550 -0.001 0.000 0.280 153 Y C 2.013 177.794 175.900 -0.198 0.000 1.163 153 Y CA 1.986 59.955 58.100 -0.218 0.000 1.135 153 Y CB -0.658 37.532 38.460 -0.449 0.000 0.970 153 Y HN 0.025 nan 8.280 nan 0.000 0.498 154 W N -1.567 119.923 121.300 0.318 0.000 2.388 154 W HA -0.211 4.448 4.660 -0.001 0.000 0.294 154 W C 2.371 178.949 176.519 0.099 0.000 1.212 154 W CA 1.266 58.723 57.345 0.186 0.000 1.271 154 W CB -0.954 28.626 29.460 0.199 0.000 1.126 154 W HN 0.146 nan 8.180 nan 0.000 0.535 155 Y N 1.682 122.116 120.300 0.225 0.000 2.165 155 Y HA -0.306 4.243 4.550 -0.001 0.000 0.286 155 Y C 2.589 178.519 175.900 0.050 0.000 1.155 155 Y CA 2.301 60.477 58.100 0.125 0.000 1.164 155 Y CB -0.303 38.217 38.460 0.099 0.000 0.978 155 Y HN -0.131 nan 8.280 nan 0.000 0.513 156 K N -0.112 120.323 120.400 0.058 0.000 2.001 156 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 156 K C 1.277 177.782 176.600 -0.158 0.000 1.048 156 K CA 1.800 58.039 56.287 -0.079 0.000 0.932 156 K CB -0.102 32.331 32.500 -0.112 0.000 0.715 156 K HN 0.276 nan 8.250 nan 0.000 0.437 157 N N 0.290 118.867 118.700 -0.205 0.000 2.280 157 N HA 0.084 4.823 4.740 -0.001 0.000 0.192 157 N C -0.246 175.255 175.510 -0.015 0.000 1.109 157 N CA 0.236 53.169 53.050 -0.195 0.000 0.855 157 N CB 0.468 38.674 38.487 -0.469 0.000 0.974 157 N HN 0.148 nan 8.380 nan 0.000 0.482 158 L N 0.927 122.181 121.223 0.052 0.000 2.343 158 L HA 0.318 4.658 4.340 -0.001 0.000 0.275 158 L C 0.366 177.234 176.870 -0.005 0.000 1.056 158 L CA -0.473 54.415 54.840 0.080 0.000 0.804 158 L CB 1.388 43.529 42.059 0.137 0.000 1.203 158 L HN -0.104 nan 8.230 nan 0.000 0.440 159 S N 0.499 116.203 115.700 0.008 0.000 2.632 159 S HA 0.429 4.899 4.470 -0.001 0.000 0.271 159 S C 0.612 175.206 174.600 -0.011 0.000 1.260 159 S CA -0.468 57.727 58.200 -0.009 0.000 1.010 159 S CB 1.426 64.632 63.200 0.009 0.000 0.965 159 S HN 0.827 nan 8.310 nan 0.000 0.534 167 Q N 1.524 121.451 119.800 0.211 0.000 2.259 167 Q HA 0.522 4.861 4.340 -0.001 0.000 0.246 167 Q C -0.777 175.338 176.000 0.191 0.000 0.920 167 Q CA -0.780 55.153 55.803 0.216 0.000 0.895 167 Q CB 2.353 31.174 28.738 0.140 0.000 1.220 167 Q HN 0.392 nan 8.270 nan 0.000 0.439 168 L N 1.485 122.866 121.223 0.264 0.000 2.349 168 L HA 0.398 4.738 4.340 -0.001 0.000 0.275 168 L C -0.695 176.252 176.870 0.128 0.000 1.115 168 L CA 0.128 55.062 54.840 0.157 0.000 0.820 168 L CB 0.865 43.086 42.059 0.270 0.000 1.135 168 L HN 0.670 nan 8.230 nan 0.000 0.445 169 A N 4.507 127.376 122.820 0.082 0.000 2.395 169 A HA 0.374 4.693 4.320 -0.001 0.000 0.286 169 A C -0.120 177.646 177.584 0.304 0.000 1.193 169 A CA -0.286 51.856 52.037 0.175 0.000 0.852 169 A CB -0.226 18.779 19.000 0.010 0.000 1.118 169 A HN 0.778 nan 8.150 nan 0.000 0.524 170 Q N 2.469 122.441 119.800 0.286 0.000 2.243 170 Q HA 0.476 4.815 4.340 -0.001 0.000 0.252 170 Q C -0.669 175.479 176.000 0.247 0.000 0.909 170 Q CA -0.537 55.421 55.803 0.258 0.000 0.922 170 Q CB 0.573 29.393 28.738 0.137 0.000 1.215 170 Q HN 0.595 nan 8.270 nan 0.000 0.427 171 F N 6.618 126.657 119.950 0.149 0.000 2.602 171 F HA 0.170 4.696 4.527 -0.000 0.000 0.385 171 F C -1.720 173.974 175.800 -0.177 0.000 1.063 171 F CA -1.532 56.452 58.000 -0.026 0.000 1.233 171 F CB 0.755 39.787 39.000 0.053 0.000 1.067 171 F HN 0.701 nan 8.300 nan 0.000 0.564 172 P HA -0.158 nan 4.420 nan 0.000 0.218 172 P C 0.110 177.087 177.300 -0.538 0.000 1.148 172 P CA 1.384 63.993 63.100 -0.818 0.000 0.822 172 P CB 0.153 31.128 31.700 -1.208 0.000 0.784 173 M N -0.092 119.145 119.600 -0.605 0.000 2.537 173 M HA 0.136 4.616 4.480 -0.001 0.000 0.324 173 M C 0.196 176.615 176.300 0.199 0.000 1.187 173 M CA -0.653 54.599 55.300 -0.081 0.000 0.993 173 M CB 1.592 34.220 32.600 0.046 0.000 1.666 173 M HN -0.243 nan 8.290 nan 0.000 0.461 174 D N 1.996 122.529 120.400 0.221 0.000 2.349 174 D HA 0.134 4.774 4.640 -0.001 0.000 0.224 174 D C -0.299 176.089 176.300 0.147 0.000 1.029 174 D CA 0.509 54.614 54.000 0.175 0.000 0.879 174 D CB -0.193 40.696 40.800 0.148 0.000 0.906 174 D HN 0.303 nan 8.370 nan 0.000 0.528 175 I N 0.030 120.702 120.570 0.171 0.000 2.647 175 I HA 0.355 4.525 4.170 -0.001 0.000 0.295 175 I C -0.701 175.455 176.117 0.066 0.000 1.078 175 I CA -0.831 60.509 61.300 0.067 0.000 1.048 175 I CB 2.816 40.817 38.000 0.002 0.000 1.239 175 I HN -0.200 nan 8.210 nan 0.000 0.421 176 I N 4.767 125.291 120.570 -0.077 0.000 2.382 176 I HA 0.383 4.553 4.170 -0.001 0.000 0.285 176 I C -0.735 175.390 176.117 0.013 0.000 1.007 176 I CA -0.325 60.912 61.300 -0.105 0.000 1.142 176 I CB 1.135 38.766 38.000 -0.615 0.000 1.289 176 I HN 0.471 nan 8.210 nan 0.000 0.453 177 N N 8.199 127.011 118.700 0.186 0.000 2.577 177 N HA 0.429 5.169 4.740 -0.001 0.000 0.275 177 N C -1.240 174.372 175.510 0.170 0.000 1.091 177 N CA -0.334 52.789 53.050 0.122 0.000 0.843 177 N CB 1.215 39.744 38.487 0.070 0.000 1.295 177 N HN 0.427 nan 8.380 nan 0.000 0.530 178 I N 2.084 122.709 120.570 0.090 0.000 2.342 178 I HA 0.124 4.294 4.170 -0.001 0.000 0.291 178 I C 1.388 177.494 176.117 -0.018 0.000 1.010 178 I CA -0.186 61.115 61.300 0.001 0.000 1.308 178 I CB 1.364 39.364 38.000 0.000 0.000 1.400 178 I HN 0.608 nan 8.210 nan 0.000 0.488 179 S N 4.150 119.825 115.700 -0.042 0.000 2.492 179 S HA 0.080 4.549 4.470 -0.001 0.000 0.218 179 S C 0.465 175.012 174.600 -0.089 0.000 1.016 179 S CA -0.123 58.037 58.200 -0.066 0.000 0.916 179 S CB 0.281 63.425 63.200 -0.092 0.000 0.791 179 S HN 0.737 nan 8.310 nan 0.000 0.513 180 Q N -0.045 119.710 119.800 -0.076 0.000 2.313 180 Q HA 0.536 4.875 4.340 -0.001 0.000 0.255 180 Q C -0.465 175.587 176.000 0.087 0.000 0.944 180 Q CA -0.502 55.266 55.803 -0.058 0.000 0.881 180 Q CB 1.371 29.973 28.738 -0.227 0.000 1.375 180 Q HN 0.363 nan 8.270 nan 0.000 0.422 181 G N 2.137 111.033 108.800 0.160 0.000 2.543 181 G HA2 0.311 4.271 3.960 -0.001 0.000 0.267 181 G HA3 0.311 4.271 3.960 -0.001 0.000 0.267 181 G C -0.677 174.444 174.900 0.369 0.000 1.406 181 G CA -0.533 44.751 45.100 0.308 0.000 1.048 181 G HN 0.679 nan 8.290 nan 0.000 0.548 182 E N 0.670 121.067 120.200 0.328 0.000 2.413 182 E HA 0.028 4.377 4.350 -0.001 0.000 0.263 182 E C -0.050 176.671 176.600 0.201 0.000 1.015 182 E CA 0.030 56.537 56.400 0.179 0.000 0.916 182 E CB 0.316 30.065 29.700 0.081 0.000 0.947 182 E HN 0.439 nan 8.360 nan 0.000 0.440 183 N N 0.639 119.436 118.700 0.161 0.000 2.708 183 N HA -0.151 4.588 4.740 -0.001 0.000 0.251 183 N C 0.062 175.664 175.510 0.154 0.000 1.123 183 N CA 1.040 54.176 53.050 0.142 0.000 0.739 183 N CB -1.461 37.090 38.487 0.105 0.000 1.113 183 N HN 0.692 nan 8.380 nan 0.000 0.561 184 G N 0.041 108.965 108.800 0.206 0.000 2.432 184 G HA2 0.238 4.197 3.960 -0.001 0.000 0.239 184 G HA3 0.238 4.197 3.960 -0.001 0.000 0.239 184 G C 1.015 175.974 174.900 0.099 0.000 1.291 184 G CA 0.353 45.531 45.100 0.129 0.000 0.863 184 G HN 0.260 nan 8.290 nan 0.000 0.560 185 S N 2.077 117.826 115.700 0.081 0.000 2.461 185 S HA -0.094 4.375 4.470 -0.001 0.000 0.228 185 S C 1.759 176.422 174.600 0.105 0.000 1.005 185 S CA 0.422 58.671 58.200 0.082 0.000 0.942 185 S CB -0.227 63.016 63.200 0.071 0.000 0.776 185 S HN 0.603 nan 8.310 nan 0.000 0.514 186 F N 3.541 123.469 119.950 -0.037 0.000 2.051 186 F HA -0.140 4.387 4.527 -0.001 0.000 0.296 186 F C 2.009 177.809 175.800 -0.000 0.000 1.122 186 F CA 1.520 59.500 58.000 -0.034 0.000 1.201 186 F CB 0.145 39.103 39.000 -0.069 0.000 0.978 186 F HN 0.366 nan 8.300 nan 0.000 0.472 187 S N -3.231 112.393 115.700 -0.126 0.000 2.976 187 S HA 0.177 4.647 4.470 -0.001 0.000 0.252 187 S C 0.071 174.827 174.600 0.260 0.000 0.940 187 S CA -0.494 57.646 58.200 -0.099 0.000 1.283 187 S CB -0.991 62.131 63.200 -0.130 0.000 1.194 187 S HN 0.572 nan 8.310 nan 0.000 0.662 188 H N 1.081 120.207 119.070 0.094 0.000 2.674 188 H HA 0.346 4.901 4.556 -0.001 0.000 0.274 188 H C -0.357 175.012 175.328 0.069 0.000 1.121 188 H CA -0.758 55.358 56.048 0.112 0.000 1.132 188 H CB 0.483 30.321 29.762 0.126 0.000 1.606 188 H HN 0.199 nan 8.280 nan 0.000 0.558 189 K N 0.962 121.453 120.400 0.152 0.000 2.453 189 K HA 0.030 4.349 4.320 -0.001 0.000 0.280 189 K C 0.961 177.600 176.600 0.066 0.000 1.045 189 K CA 0.846 57.188 56.287 0.090 0.000 1.059 189 K CB 0.604 33.135 32.500 0.053 0.000 0.901 189 K HN 0.577 nan 8.250 nan 0.000 0.475 190 G N 2.070 110.900 108.800 0.050 0.000 2.179 190 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.260 190 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.260 190 G C 0.243 175.141 174.900 -0.003 0.000 0.977 190 G CA 0.680 45.791 45.100 0.019 0.000 0.641 190 G HN 0.713 nan 8.290 nan 0.000 0.533 191 T N -1.982 112.577 114.554 0.008 0.000 2.950 191 T HA 0.724 5.074 4.350 -0.001 0.000 0.288 191 T C 0.863 175.512 174.700 -0.085 0.000 1.035 191 T CA -0.782 61.289 62.100 -0.048 0.000 1.028 191 T CB 1.851 70.696 68.868 -0.038 0.000 1.109 191 T HN 0.389 nan 8.240 nan 0.000 0.514 192 L N 0.924 122.047 121.223 -0.166 0.000 2.848 192 L HA 0.308 4.647 4.340 -0.001 0.000 0.240 192 L C 0.275 176.996 176.870 -0.248 0.000 1.232 192 L CA -0.687 54.030 54.840 -0.205 0.000 1.031 192 L CB -0.358 41.510 42.059 -0.319 0.000 1.338 192 L HN 0.671 nan 8.230 nan 0.000 0.509 193 C N 0.985 120.087 119.300 -0.330 0.000 2.657 193 C HA 0.421 4.880 4.460 -0.001 0.000 0.404 193 C C 0.554 175.260 174.990 -0.472 0.000 1.291 193 C CA -0.351 58.327 59.018 -0.565 0.000 2.218 193 C CB 0.185 27.365 27.740 -0.933 0.000 2.687 193 C HN 0.252 nan 8.230 nan 0.000 0.634 194 I N 1.808 122.150 120.570 -0.380 0.000 2.569 194 I HA 0.265 4.434 4.170 -0.001 0.000 0.290 194 I C -1.107 174.842 176.117 -0.279 0.000 1.088 194 I CA -0.302 60.859 61.300 -0.232 0.000 1.047 194 I CB 1.751 39.562 38.000 -0.316 0.000 1.237 194 I HN 0.527 nan 8.210 nan 0.000 0.421 195 D N 5.947 126.344 120.400 -0.005 0.000 2.249 195 D HA 0.462 5.102 4.640 -0.001 0.000 0.246 195 D C -0.900 175.306 176.300 -0.156 0.000 1.114 195 D CA 0.288 54.356 54.000 0.112 0.000 0.854 195 D CB 1.314 42.226 40.800 0.186 0.000 1.132 195 D HN 0.115 nan 8.370 nan 0.000 0.461 196 F N 0.640 120.733 119.950 0.238 0.000 2.508 196 F HA 0.385 4.912 4.527 -0.001 0.000 0.325 196 F C 0.428 176.431 175.800 0.338 0.000 1.090 196 F CA -1.166 56.986 58.000 0.254 0.000 0.945 196 F CB 1.713 40.882 39.000 0.280 0.000 1.156 196 F HN 0.039 nan 8.300 nan 0.000 0.463 197 V N 0.036 120.206 119.914 0.426 0.000 2.769 197 V HA 0.977 5.097 4.120 -0.001 0.000 0.312 197 V C 0.112 176.343 176.094 0.228 0.000 1.058 197 V CA -0.642 61.849 62.300 0.319 0.000 0.952 197 V CB 1.035 32.971 31.823 0.188 0.000 1.019 197 V HN 0.864 nan 8.190 nan 0.000 0.445 198 G N 1.536 110.422 108.800 0.143 0.000 2.510 198 G HA2 0.341 4.301 3.960 -0.001 0.000 0.280 198 G HA3 0.341 4.301 3.960 -0.001 0.000 0.280 198 G C 0.369 175.024 174.900 -0.409 0.000 1.386 198 G CA -0.590 44.366 45.100 -0.240 0.000 1.047 198 G HN 0.827 nan 8.290 nan 0.000 0.527 199 K N -1.007 118.853 120.400 -0.901 0.000 2.097 199 K HA -0.012 4.308 4.320 -0.001 0.000 0.205 199 K C 1.247 177.753 176.600 -0.157 0.000 1.050 199 K CA 1.620 57.655 56.287 -0.419 0.000 0.938 199 K CB -0.210 32.075 32.500 -0.359 0.000 0.718 199 K HN 0.620 nan 8.250 nan 0.000 0.442 200 T N -1.919 112.597 114.554 -0.062 0.000 2.887 200 T HA 0.281 4.630 4.350 -0.001 0.000 0.292 200 T C -0.369 174.426 174.700 0.159 0.000 1.087 200 T CA -1.084 61.072 62.100 0.095 0.000 1.009 200 T CB 2.061 71.029 68.868 0.167 0.000 1.203 200 T HN -0.046 nan 8.240 nan 0.000 0.518 201 E N 1.691 121.973 120.200 0.136 0.000 2.458 201 E HA 0.061 4.411 4.350 -0.001 0.000 0.264 201 E C 0.006 176.717 176.600 0.185 0.000 1.097 201 E CA -0.109 56.380 56.400 0.149 0.000 0.973 201 E CB 0.253 30.014 29.700 0.101 0.000 0.963 201 E HN 0.794 nan 8.360 nan 0.000 0.451 202 K N 0.933 121.443 120.400 0.183 0.000 4.116 202 K HA -0.295 4.024 4.320 -0.001 0.000 0.277 202 K C -1.185 175.600 176.600 0.309 0.000 0.835 202 K CA 0.806 57.208 56.287 0.190 0.000 0.740 202 K CB -1.633 30.886 32.500 0.033 0.000 1.714 202 K HN 0.458 nan 8.250 nan 0.000 0.433 203 Y N 2.153 122.554 120.300 0.169 0.000 2.323 203 Y HA 0.374 4.924 4.550 -0.001 0.000 0.331 203 Y C -2.214 173.612 175.900 -0.122 0.000 1.092 203 Y CA -2.186 55.968 58.100 0.091 0.000 1.150 203 Y CB 1.365 39.882 38.460 0.095 0.000 1.200 203 Y HN 0.285 nan 8.280 nan 0.000 0.472 204 P HA 0.208 nan 4.420 nan 0.000 0.279 204 P C -1.938 174.779 177.300 -0.973 0.000 1.252 204 P CA 0.053 62.376 63.100 -1.294 0.000 0.811 204 P CB 1.367 32.332 31.700 -1.224 0.000 1.035 205 Y N -1.569 118.024 120.300 -1.179 0.000 2.588 205 Y HA 0.724 5.273 4.550 -0.001 0.000 0.343 205 Y C -1.205 174.011 175.900 -1.140 0.000 1.065 205 Y CA -1.378 56.076 58.100 -1.077 0.000 1.038 205 Y CB 0.897 38.541 38.460 -1.359 0.000 1.297 205 Y HN 0.230 nan 8.280 nan 0.000 0.467 206 Y N 0.625 120.679 120.300 -0.410 0.000 2.630 206 Y HA 0.757 5.306 4.550 -0.001 0.000 0.337 206 Y C 0.120 175.820 175.900 -0.333 0.000 1.051 206 Y CA -1.491 56.405 58.100 -0.340 0.000 1.121 206 Y CB 1.786 40.089 38.460 -0.261 0.000 1.299 206 Y HN 0.951 nan 8.280 nan 0.000 0.498 207 A N 3.027 125.785 122.820 -0.103 0.000 2.524 207 A HA 0.197 4.517 4.320 -0.001 0.000 0.250 207 A C -1.771 175.758 177.584 -0.092 0.000 1.078 207 A CA -0.972 50.986 52.037 -0.132 0.000 0.761 207 A CB -0.287 18.666 19.000 -0.077 0.000 1.012 207 A HN 0.588 nan 8.150 nan 0.000 0.500 208 P HA 0.025 nan 4.420 nan 0.000 0.229 208 P C 0.298 177.651 177.300 0.090 0.000 1.160 208 P CA 1.148 64.209 63.100 -0.066 0.000 0.777 208 P CB -0.510 31.105 31.700 -0.141 0.000 0.814 209 C N -3.810 115.568 119.300 0.130 0.000 3.216 209 C HA 0.441 4.900 4.460 -0.001 0.000 0.346 209 C C -1.286 173.821 174.990 0.195 0.000 1.384 209 C CA -1.214 57.908 59.018 0.173 0.000 1.208 209 C CB 0.391 28.263 27.740 0.220 0.000 1.483 209 C HN -0.149 nan 8.230 nan 0.000 0.453 210 D N 1.473 121.972 120.400 0.165 0.000 2.458 210 D HA 0.485 5.125 4.640 -0.001 0.000 0.243 210 D C 0.493 176.924 176.300 0.218 0.000 1.146 210 D CA 0.751 54.843 54.000 0.153 0.000 0.877 210 D CB 0.601 41.471 40.800 0.117 0.000 1.176 210 D HN 1.119 nan 8.370 nan 0.000 0.461 211 C N -0.051 119.382 119.300 0.221 0.000 3.320 211 C HA 0.877 5.337 4.460 -0.001 0.000 0.335 211 C C -0.380 174.782 174.990 0.286 0.000 1.430 211 C CA -0.943 58.243 59.018 0.279 0.000 1.271 211 C CB 1.393 29.380 27.740 0.411 0.000 1.609 211 C HN 0.642 nan 8.230 nan 0.000 0.457 212 T N -1.815 112.899 114.554 0.265 0.000 2.906 212 T HA 0.612 4.962 4.350 -0.001 0.000 0.295 212 T C -0.534 174.158 174.700 -0.014 0.000 1.061 212 T CA -0.403 61.793 62.100 0.160 0.000 1.000 212 T CB 1.163 70.051 68.868 0.034 0.000 1.103 212 T HN 1.607 nan 8.240 nan 0.000 0.486 213 C N 3.669 122.720 119.300 -0.414 0.000 2.394 213 C HA 0.633 5.092 4.460 -0.001 0.000 0.362 213 C C 1.644 176.350 174.990 -0.474 0.000 1.268 213 C CA 0.178 58.638 59.018 -0.930 0.000 1.828 213 C CB -1.071 25.905 27.740 -1.274 0.000 2.442 213 C HN 0.932 nan 8.230 nan 0.000 0.549 214 V N 3.797 123.462 119.914 -0.414 0.000 3.556 214 V HA 0.489 4.608 4.120 -0.001 0.000 0.287 214 V C 0.124 176.158 176.094 -0.099 0.000 1.422 214 V CA -0.141 62.037 62.300 -0.203 0.000 1.038 214 V CB -0.137 31.613 31.823 -0.122 0.000 0.850 214 V HN 0.873 nan 8.190 nan 0.000 0.437 215 W N 1.105 122.123 121.300 -0.470 0.000 3.363 215 W HA 0.642 5.302 4.660 -0.001 0.000 0.306 215 W C -1.580 174.763 176.519 -0.293 0.000 1.253 215 W CA -0.588 56.531 57.345 -0.378 0.000 1.195 215 W CB 2.312 31.411 29.460 -0.601 0.000 1.366 215 W HN 0.107 nan 8.180 nan 0.000 0.551 216 R N 2.381 122.568 120.500 -0.522 0.000 2.502 216 R HA 0.578 4.917 4.340 -0.001 0.000 0.300 216 R C -0.614 175.447 176.300 -0.397 0.000 0.984 216 R CA -0.381 55.504 56.100 -0.358 0.000 0.882 216 R CB 1.350 31.450 30.300 -0.333 0.000 1.180 216 R HN 0.533 nan 8.270 nan 0.000 0.444 217 G N 2.752 111.170 108.800 -0.638 0.000 2.415 217 G HA2 0.161 4.121 3.960 -0.001 0.000 0.317 217 G HA3 0.161 4.121 3.960 -0.001 0.000 0.317 217 G C -0.130 174.529 174.900 -0.401 0.000 1.152 217 G CA -0.529 44.181 45.100 -0.650 0.000 0.956 217 G HN 0.774 nan 8.290 nan 0.000 0.458 218 D N 2.946 123.226 120.400 -0.200 0.000 2.137 218 D HA -0.091 4.549 4.640 -0.001 0.000 0.202 218 D C 2.308 178.568 176.300 -0.068 0.000 0.970 218 D CA 1.152 55.082 54.000 -0.117 0.000 0.837 218 D CB 0.392 41.139 40.800 -0.088 0.000 0.981 218 D HN 0.484 nan 8.370 nan 0.000 0.475 219 A N 0.261 123.050 122.820 -0.051 0.000 2.276 219 A HA 0.135 4.454 4.320 -0.001 0.000 0.212 219 A C 1.409 178.989 177.584 -0.006 0.000 1.230 219 A CA 0.350 52.377 52.037 -0.017 0.000 0.844 219 A CB 0.145 19.141 19.000 -0.006 0.000 0.860 219 A HN 0.029 nan 8.150 nan 0.000 0.486 220 S N -1.813 113.880 115.700 -0.012 0.000 2.820 220 S HA 0.437 4.907 4.470 -0.001 0.000 0.265 220 S C 0.609 175.258 174.600 0.082 0.000 1.043 220 S CA 0.257 58.479 58.200 0.036 0.000 1.245 220 S CB 0.458 63.693 63.200 0.058 0.000 1.187 220 S HN 1.705 nan 8.310 nan 0.000 0.673 221 A N 1.445 124.277 122.820 0.020 0.000 2.519 221 A HA -0.181 4.139 4.320 -0.001 0.000 0.297 221 A C -0.057 177.633 177.584 0.177 0.000 1.472 221 A CA 1.270 53.344 52.037 0.061 0.000 0.739 221 A CB -2.348 16.718 19.000 0.111 0.000 1.096 221 A HN 1.041 nan 8.150 nan 0.000 0.414 222 Y N -2.746 117.659 120.300 0.176 0.000 2.570 222 Y HA 0.887 5.437 4.550 -0.001 0.000 0.345 222 Y C -0.666 175.402 175.900 0.280 0.000 1.014 222 Y CA -2.527 55.750 58.100 0.294 0.000 1.063 222 Y CB 1.036 39.756 38.460 0.434 0.000 1.272 222 Y HN 0.239 nan 8.280 nan 0.000 0.477 223 L N 2.731 124.274 121.223 0.534 0.000 2.385 223 L HA 0.850 5.190 4.340 -0.001 0.000 0.273 223 L C -0.487 176.600 176.870 0.362 0.000 0.990 223 L CA -1.170 53.855 54.840 0.310 0.000 0.821 223 L CB 1.688 43.947 42.059 0.334 0.000 1.279 223 L HN 1.000 nan 8.230 nan 0.000 0.412 224 A N 2.903 125.751 122.820 0.047 0.000 2.312 224 A HA 0.818 5.137 4.320 -0.001 0.000 0.326 224 A C -1.695 175.609 177.584 -0.467 0.000 1.172 224 A CA -0.350 51.625 52.037 -0.104 0.000 0.821 224 A CB 0.536 19.298 19.000 -0.397 0.000 1.166 224 A HN 0.643 nan 8.150 nan 0.000 0.493 225 W N -0.309 120.708 121.300 -0.472 0.000 2.936 225 W HA 0.648 5.307 4.660 -0.001 0.000 0.338 225 W C 0.059 176.050 176.519 -0.879 0.000 1.121 225 W CA -0.261 56.655 57.345 -0.715 0.000 1.209 225 W CB 2.377 31.253 29.460 -0.973 0.000 1.420 225 W HN 0.623 nan 8.180 nan 0.000 0.516 226 T N 1.386 115.751 114.554 -0.314 0.000 2.881 226 T HA 0.437 4.787 4.350 -0.001 0.000 0.290 226 T C -0.226 174.476 174.700 0.004 0.000 1.000 226 T CA -0.619 61.377 62.100 -0.172 0.000 0.978 226 T CB 0.508 69.347 68.868 -0.048 0.000 0.997 226 T HN 0.463 nan 8.240 nan 0.000 0.443 227 S N 4.115 119.927 115.700 0.186 0.000 2.552 227 S HA 0.075 4.544 4.470 -0.001 0.000 0.289 227 S C 0.846 175.620 174.600 0.290 0.000 1.304 227 S CA -0.338 58.055 58.200 0.321 0.000 1.063 227 S CB 0.608 64.027 63.200 0.365 0.000 0.848 227 S HN 0.717 nan 8.310 nan 0.000 0.499 228 D N 1.751 122.291 120.400 0.233 0.000 2.149 228 D HA 0.001 4.640 4.640 -0.001 0.000 0.198 228 D C 0.628 177.092 176.300 0.272 0.000 0.990 228 D CA 1.495 55.617 54.000 0.204 0.000 0.839 228 D CB 0.093 40.978 40.800 0.142 0.000 0.948 228 D HN 0.521 nan 8.370 nan 0.000 0.460 229 K N 0.180 120.684 120.400 0.174 0.000 2.439 229 K HA 0.320 4.640 4.320 -0.001 0.000 0.260 229 K C -0.213 176.124 176.600 -0.438 0.000 1.032 229 K CA -0.672 55.585 56.287 -0.050 0.000 0.882 229 K CB 1.442 33.921 32.500 -0.034 0.000 1.420 229 K HN -0.100 nan 8.250 nan 0.000 0.455 230 E N 0.761 120.458 120.200 -0.838 0.000 2.437 230 E HA 0.137 4.487 4.350 -0.001 0.000 0.263 230 E C -0.395 176.046 176.600 -0.265 0.000 1.030 230 E CA 0.038 56.043 56.400 -0.658 0.000 0.934 230 E CB 0.685 30.076 29.700 -0.515 0.000 0.943 230 E HN 0.101 nan 8.360 nan 0.000 0.444 231 V N 2.483 122.284 119.914 -0.188 0.000 3.074 231 V HA 0.258 4.378 4.120 -0.001 0.000 0.314 231 V C -0.440 175.532 176.094 -0.203 0.000 1.117 231 V CA -1.063 61.166 62.300 -0.119 0.000 1.014 231 V CB 1.926 33.737 31.823 -0.020 0.000 1.057 231 V HN 0.623 nan 8.190 nan 0.000 0.438 232 M N 2.600 122.034 119.600 -0.275 0.000 2.120 232 M HA 0.432 4.911 4.480 -0.001 0.000 0.354 232 M C -0.501 175.612 176.300 -0.311 0.000 1.287 232 M CA 0.293 55.308 55.300 -0.475 0.000 1.103 232 M CB 0.186 32.139 32.600 -1.077 0.000 1.623 232 M HN 0.719 nan 8.290 nan 0.000 0.471 233 C N 3.549 122.684 119.300 -0.275 0.000 2.422 233 C HA 0.650 5.109 4.460 -0.001 0.000 0.364 233 C C 1.929 176.832 174.990 -0.144 0.000 1.251 233 C CA -0.012 58.881 59.018 -0.208 0.000 2.441 233 C CB 0.631 28.244 27.740 -0.212 0.000 2.393 233 C HN 1.015 nan 8.230 nan 0.000 0.606 234 A N 1.141 123.919 122.820 -0.070 0.000 2.019 234 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 234 A C 1.636 179.213 177.584 -0.012 0.000 1.164 234 A CA 2.144 54.186 52.037 0.008 0.000 0.644 234 A CB -0.478 18.578 19.000 0.094 0.000 0.805 234 A HN 0.969 nan 8.150 nan 0.000 0.449 235 D N -2.443 117.925 120.400 -0.052 0.000 2.340 235 D HA 0.282 4.922 4.640 -0.001 0.000 0.220 235 D C 1.146 177.407 176.300 -0.065 0.000 1.039 235 D CA 0.932 54.904 54.000 -0.045 0.000 0.866 235 D CB -0.444 40.324 40.800 -0.054 0.000 0.913 235 D HN 0.723 nan 8.370 nan 0.000 0.523 236 G N 0.016 108.756 108.800 -0.101 0.000 2.194 236 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.236 236 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.236 236 G C 0.369 175.163 174.900 -0.176 0.000 0.987 236 G CA 0.307 45.328 45.100 -0.132 0.000 0.635 236 G HN 0.854 nan 8.290 nan 0.000 0.520 237 S N -0.535 115.069 115.700 -0.161 0.000 2.610 237 S HA 0.739 5.208 4.470 -0.001 0.000 0.273 237 S C -0.058 174.423 174.600 -0.198 0.000 1.274 237 S CA -0.177 57.930 58.200 -0.155 0.000 1.023 237 S CB 2.482 65.611 63.200 -0.117 0.000 0.962 237 S HN 1.031 nan 8.310 nan 0.000 0.523 238 V N 3.937 123.746 119.914 -0.175 0.000 2.417 238 V HA 0.768 4.887 4.120 -0.001 0.000 0.291 238 V C 0.099 176.113 176.094 -0.133 0.000 1.024 238 V CA -0.656 61.533 62.300 -0.185 0.000 0.861 238 V CB 0.779 32.490 31.823 -0.188 0.000 0.985 238 V HN 1.125 nan 8.190 nan 0.000 0.436 239 R N 3.147 123.565 120.500 -0.138 0.000 2.728 239 R HA 0.486 4.825 4.340 -0.001 0.000 0.274 239 R C -1.900 174.355 176.300 -0.075 0.000 1.032 239 R CA -0.984 55.073 56.100 -0.073 0.000 0.866 239 R CB 0.934 31.211 30.300 -0.038 0.000 1.263 239 R HN 0.372 nan 8.270 nan 0.000 0.475 240 Y N 1.277 121.575 120.300 -0.003 0.000 2.314 240 Y HA 0.476 5.026 4.550 -0.001 0.000 0.334 240 Y C 0.822 176.749 175.900 0.045 0.000 1.266 240 Y CA -0.067 58.052 58.100 0.032 0.000 1.391 240 Y CB 1.028 39.505 38.460 0.029 0.000 1.306 240 Y HN 0.495 nan 8.280 nan 0.000 0.558 241 I N -0.814 119.932 120.570 0.294 0.000 2.769 241 I HA 0.732 4.901 4.170 -0.001 0.000 0.298 241 I C -0.684 175.616 176.117 0.306 0.000 1.128 241 I CA -0.869 60.591 61.300 0.267 0.000 1.031 241 I CB 2.458 40.627 38.000 0.282 0.000 1.235 241 I HN 0.514 nan 8.210 nan 0.000 0.423 242 T N 2.571 117.263 114.554 0.230 0.000 2.893 242 T HA 0.779 5.129 4.350 -0.001 0.000 0.291 242 T C -1.331 173.532 174.700 0.272 0.000 1.028 242 T CA -0.383 61.797 62.100 0.134 0.000 0.995 242 T CB 1.471 70.348 68.868 0.015 0.000 1.051 242 T HN 0.930 nan 8.240 nan 0.000 0.470 243 W N 2.109 123.561 121.300 0.253 0.000 3.038 243 W HA 0.818 5.478 4.660 -0.001 0.000 0.347 243 W C -2.187 174.531 176.519 0.332 0.000 1.219 243 W CA -1.354 56.114 57.345 0.206 0.000 1.142 243 W CB 0.788 30.403 29.460 0.259 0.000 1.484 243 W HN 0.569 nan 8.180 nan 0.000 0.586 244 V N 2.614 122.878 119.914 0.584 0.000 2.656 244 V HA 0.502 4.621 4.120 -0.001 0.000 0.307 244 V C -1.353 175.281 176.094 0.900 0.000 1.051 244 V CA -0.908 61.759 62.300 0.612 0.000 0.893 244 V CB 1.778 33.783 31.823 0.304 0.000 0.999 244 V HN 0.619 nan 8.190 nan 0.000 0.426 245 N N 4.343 123.618 118.700 0.959 0.000 2.392 245 N HA 0.585 5.324 4.740 -0.001 0.000 0.283 245 N C -1.057 174.916 175.510 0.772 0.000 1.003 245 N CA -0.171 53.450 53.050 0.953 0.000 0.892 245 N CB 2.189 41.238 38.487 0.937 0.000 1.193 245 N HN 0.534 nan 8.380 nan 0.000 0.487 246 V N 3.183 123.507 119.914 0.684 0.000 2.876 246 V HA 0.498 4.617 4.120 -0.001 0.000 0.312 246 V C -0.274 175.996 176.094 0.294 0.000 1.085 246 V CA -0.106 62.433 62.300 0.398 0.000 0.945 246 V CB 1.145 33.107 31.823 0.232 0.000 1.017 246 V HN 0.930 nan 8.190 nan 0.000 0.428 247 H N 1.192 120.450 119.070 0.313 0.000 3.621 247 H HA -0.096 4.459 4.556 -0.001 0.000 0.160 247 H C 0.607 176.042 175.328 0.177 0.000 0.823 247 H CA 0.880 57.032 56.048 0.174 0.000 1.225 247 H CB -1.146 28.618 29.762 0.004 0.000 0.889 247 H HN 0.912 nan 8.280 nan 0.000 0.463 248 E N 1.750 122.144 120.200 0.323 0.000 2.398 248 E HA 0.365 4.714 4.350 -0.001 0.000 0.263 248 E C -0.496 176.187 176.600 0.138 0.000 1.046 248 E CA 0.329 56.862 56.400 0.221 0.000 0.908 248 E CB 0.615 30.435 29.700 0.201 0.000 0.963 248 E HN 0.254 nan 8.360 nan 0.000 0.431 249 S N 4.449 120.196 115.700 0.079 0.000 2.614 249 S HA 0.362 4.831 4.470 -0.001 0.000 0.275 249 S C -2.478 172.111 174.600 -0.019 0.000 1.161 249 S CA -1.135 57.086 58.200 0.035 0.000 0.969 249 S CB 1.628 64.855 63.200 0.046 0.000 1.059 249 S HN 0.502 nan 8.310 nan 0.000 0.482 250 P HA 0.311 nan 4.420 nan 0.000 0.272 250 P C -0.704 176.572 177.300 -0.040 0.000 1.240 250 P CA -0.694 62.383 63.100 -0.038 0.000 0.791 250 P CB 0.392 32.055 31.700 -0.062 0.000 0.978 251 L N 3.162 124.371 121.223 -0.024 0.000 2.513 251 L HA 0.063 4.403 4.340 -0.001 0.000 0.272 251 L C -0.849 175.964 176.870 -0.095 0.000 1.187 251 L CA -1.004 53.828 54.840 -0.013 0.000 0.895 251 L CB 0.181 42.242 42.059 0.003 0.000 1.147 251 L HN 0.426 nan 8.230 nan 0.000 0.483 252 P HA -0.064 nan 4.420 nan 0.000 0.217 252 P C -0.001 176.965 177.300 -0.556 0.000 1.151 252 P CA 1.264 64.052 63.100 -0.521 0.000 0.828 252 P CB 0.276 31.423 31.700 -0.923 0.000 0.788 253 F N -0.014 119.970 119.950 0.057 0.000 2.640 253 F HA 0.357 4.883 4.527 -0.001 0.000 0.324 253 F C 0.324 176.082 175.800 -0.070 0.000 1.077 253 F CA -1.212 56.803 58.000 0.025 0.000 0.965 253 F CB 1.303 40.370 39.000 0.111 0.000 1.351 253 F HN -0.222 nan 8.300 nan 0.000 0.487 254 D N -0.260 120.217 120.400 0.127 0.000 2.414 254 D HA 0.418 5.058 4.640 -0.001 0.000 0.241 254 D C -0.622 175.589 176.300 -0.148 0.000 1.008 254 D CA -0.668 53.303 54.000 -0.049 0.000 1.001 254 D CB 1.322 42.092 40.800 -0.051 0.000 1.277 254 D HN 0.388 nan 8.370 nan 0.000 0.538 255 V N -2.439 117.344 119.914 -0.219 0.000 2.617 255 V HA 0.457 4.576 4.120 -0.001 0.000 0.304 255 V C 1.449 177.427 176.094 -0.193 0.000 1.040 255 V CA 0.557 62.699 62.300 -0.264 0.000 1.149 255 V CB -0.242 31.395 31.823 -0.309 0.000 0.914 255 V HN 1.210 nan 8.190 nan 0.000 0.487 256 G N 2.811 111.492 108.800 -0.199 0.000 2.232 256 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.226 256 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.226 256 G C 0.310 175.138 174.900 -0.119 0.000 0.996 256 G CA 0.141 45.161 45.100 -0.133 0.000 0.626 256 G HN 1.261 nan 8.290 nan 0.000 0.509 257 K N 1.957 122.261 120.400 -0.160 0.000 2.511 257 K HA 0.337 4.656 4.320 -0.001 0.000 0.280 257 K C 0.230 176.796 176.600 -0.057 0.000 1.008 257 K CA 0.645 56.848 56.287 -0.140 0.000 1.050 257 K CB 0.181 32.540 32.500 -0.236 0.000 0.889 257 K HN 0.348 nan 8.250 nan 0.000 0.484 258 K N 4.951 125.333 120.400 -0.030 0.000 2.274 258 K HA 0.372 4.692 4.320 -0.001 0.000 0.262 258 K C -0.665 175.942 176.600 0.012 0.000 0.961 258 K CA -0.659 55.651 56.287 0.038 0.000 0.833 258 K CB 1.179 33.693 32.500 0.025 0.000 1.102 258 K HN 0.455 nan 8.250 nan 0.000 0.436 259 L N 3.015 124.277 121.223 0.064 0.000 2.334 259 L HA 0.439 4.779 4.340 -0.001 0.000 0.276 259 L C 0.087 176.975 176.870 0.030 0.000 1.014 259 L CA -1.112 53.718 54.840 -0.016 0.000 0.815 259 L CB 1.461 43.442 42.059 -0.129 0.000 1.268 259 L HN 0.369 nan 8.230 nan 0.000 0.428 260 K N 1.980 122.391 120.400 0.018 0.000 2.098 260 K HA 0.231 4.551 4.320 -0.001 0.000 0.261 260 K C -0.325 176.294 176.600 0.033 0.000 0.987 260 K CA -0.768 55.541 56.287 0.036 0.000 0.916 260 K CB 1.412 33.928 32.500 0.028 0.000 1.039 260 K HN 0.434 nan 8.250 nan 0.000 0.455 261 K N 0.348 120.777 120.400 0.049 0.000 2.504 261 K HA -0.124 4.195 4.320 -0.001 0.000 0.278 261 K C 0.748 177.356 176.600 0.014 0.000 1.025 261 K CA 1.495 57.808 56.287 0.043 0.000 1.093 261 K CB -0.201 32.335 32.500 0.059 0.000 0.873 261 K HN 0.816 nan 8.250 nan 0.000 0.483 262 G N 3.111 111.913 108.800 0.002 0.000 2.217 262 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.246 262 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.246 262 G C -0.247 174.670 174.900 0.027 0.000 0.990 262 G CA 0.216 45.299 45.100 -0.028 0.000 0.627 262 G HN 0.727 nan 8.290 nan 0.000 0.522 263 D N 0.334 120.761 120.400 0.046 0.000 2.399 263 D HA 0.392 5.032 4.640 -0.001 0.000 0.241 263 D C 0.917 177.295 176.300 0.130 0.000 1.133 263 D CA -0.425 53.622 54.000 0.078 0.000 0.890 263 D CB 1.019 41.828 40.800 0.015 0.000 1.201 263 D HN 0.383 nan 8.370 nan 0.000 0.432 264 L N 2.661 123.977 121.223 0.156 0.000 2.559 264 L HA -0.004 4.336 4.340 -0.001 0.000 0.274 264 L C 0.843 177.636 176.870 -0.128 0.000 1.205 264 L CA 0.695 55.461 54.840 -0.124 0.000 0.907 264 L CB 0.282 42.275 42.059 -0.110 0.000 1.153 264 L HN 0.540 nan 8.230 nan 0.000 0.490 265 M N 3.431 122.793 119.600 -0.397 0.000 2.638 265 M HA 0.437 4.916 4.480 -0.001 0.000 0.256 265 M C 0.601 176.723 176.300 -0.296 0.000 1.282 265 M CA 0.751 55.897 55.300 -0.257 0.000 1.155 265 M CB 0.527 32.893 32.600 -0.389 0.000 1.345 265 M HN 0.744 nan 8.290 nan 0.000 0.523 266 G N -1.222 106.983 108.800 -0.993 0.000 2.427 266 G HA2 0.428 4.387 3.960 -0.001 0.000 0.306 266 G HA3 0.428 4.387 3.960 -0.001 0.000 0.306 266 G C -1.987 171.960 174.900 -1.587 0.000 1.280 266 G CA -0.728 43.746 45.100 -1.043 0.000 0.837 266 G HN 0.411 nan 8.290 nan 0.000 0.482 267 H N -0.683 117.844 119.070 -0.905 0.000 2.930 267 H HA 0.604 5.160 4.556 -0.001 0.000 0.371 267 H C 0.554 175.900 175.328 0.029 0.000 1.169 267 H CA 0.167 55.931 56.048 -0.473 0.000 1.157 267 H CB 1.910 31.505 29.762 -0.279 0.000 1.789 267 H HN 0.789 nan 8.280 nan 0.000 0.547 268 T N -0.004 114.749 114.554 0.332 0.000 2.788 268 T HA 0.464 4.813 4.350 -0.001 0.000 0.333 268 T C 0.809 175.683 174.700 0.291 0.000 1.090 268 T CA 0.295 62.644 62.100 0.415 0.000 1.094 268 T CB 0.594 69.709 68.868 0.411 0.000 0.999 268 T HN 0.840 nan 8.240 nan 0.000 0.549 269 G N -0.081 108.870 108.800 0.251 0.000 2.427 269 G HA2 0.441 4.401 3.960 -0.001 0.000 0.306 269 G HA3 0.441 4.401 3.960 -0.001 0.000 0.306 269 G C -0.033 174.937 174.900 0.118 0.000 1.280 269 G CA -0.365 44.837 45.100 0.170 0.000 0.837 269 G HN 1.298 nan 8.290 nan 0.000 0.482 270 I N -1.291 119.340 120.570 0.101 0.000 4.009 270 I HA 0.482 4.652 4.170 -0.001 0.000 0.331 270 I C 0.853 177.035 176.117 0.109 0.000 1.462 270 I CA -0.093 61.252 61.300 0.074 0.000 1.117 270 I CB 0.477 38.515 38.000 0.064 0.000 1.091 270 I HN 0.565 nan 8.210 nan 0.000 0.410 271 G N 1.591 110.488 108.800 0.163 0.000 2.432 271 G HA2 0.418 4.378 3.960 -0.001 0.000 0.239 271 G HA3 0.418 4.378 3.960 -0.001 0.000 0.239 271 G C 0.528 175.591 174.900 0.270 0.000 1.291 271 G CA 0.621 45.830 45.100 0.180 0.000 0.863 271 G HN 0.834 nan 8.290 nan 0.000 0.560 277 D N 0.712 121.216 120.400 0.172 0.000 2.401 277 D HA 0.326 4.965 4.640 -0.001 0.000 0.254 277 D C -0.000 176.504 176.300 0.340 0.000 1.192 277 D CA 0.566 54.688 54.000 0.205 0.000 0.885 277 D CB 0.202 41.099 40.800 0.161 0.000 1.147 277 D HN 0.646 nan 8.370 nan 0.000 0.478 278 H N 1.134 120.334 119.070 0.218 0.000 2.887 278 H HA 0.278 4.833 4.556 -0.001 0.000 0.290 278 H C -2.018 173.624 175.328 0.524 0.000 1.429 278 H CA -1.071 55.175 56.048 0.330 0.000 1.137 278 H CB 0.061 29.978 29.762 0.258 0.000 1.824 278 H HN 0.431 nan 8.280 nan 0.000 0.520 279 W N 2.706 124.258 121.300 0.421 0.000 2.538 279 W HA 0.438 5.098 4.660 -0.001 0.000 0.322 279 W C -1.328 175.526 176.519 0.558 0.000 1.028 279 W CA -0.895 56.668 57.345 0.364 0.000 1.228 279 W CB 0.579 30.126 29.460 0.145 0.000 1.356 279 W HN 0.800 nan 8.180 nan 0.000 0.452 280 H N 6.297 125.605 119.070 0.397 0.000 2.552 280 H HA 0.430 4.986 4.556 -0.001 0.000 0.311 280 H C -1.557 173.822 175.328 0.085 0.000 1.071 280 H CA -0.387 55.842 56.048 0.302 0.000 1.307 280 H CB 0.657 30.713 29.762 0.489 0.000 1.416 280 H HN 0.475 nan 8.280 nan 0.000 0.464 281 F N 5.030 124.651 119.950 -0.549 0.000 2.520 281 F HA 0.376 4.902 4.527 -0.001 0.000 0.322 281 F C -1.115 174.513 175.800 -0.287 0.000 1.103 281 F CA -1.027 56.724 58.000 -0.415 0.000 0.926 281 F CB 1.408 39.965 39.000 -0.737 0.000 1.154 281 F HN 0.598 nan 8.300 nan 0.000 0.453 282 N N 4.168 122.686 118.700 -0.303 0.000 2.406 282 N HA 0.420 5.159 4.740 -0.001 0.000 0.283 282 N C -2.210 173.118 175.510 -0.303 0.000 1.074 282 N CA -0.359 52.485 53.050 -0.343 0.000 0.916 282 N CB 2.378 40.732 38.487 -0.222 0.000 1.639 282 N HN 0.505 nan 8.380 nan 0.000 0.485 283 V N 4.493 124.234 119.914 -0.289 0.000 2.735 283 V HA 0.767 4.887 4.120 -0.001 0.000 0.310 283 V C -0.536 175.494 176.094 -0.106 0.000 1.061 283 V CA -0.678 61.570 62.300 -0.087 0.000 0.913 283 V CB 1.440 33.255 31.823 -0.014 0.000 1.005 283 V HN 0.638 nan 8.190 nan 0.000 0.428 284 I N 1.621 122.171 120.570 -0.034 0.000 3.002 284 I HA 0.699 4.868 4.170 -0.001 0.000 0.310 284 I C -0.614 175.480 176.117 -0.038 0.000 1.087 284 I CA -0.828 60.421 61.300 -0.086 0.000 1.017 284 I CB 1.932 39.861 38.000 -0.120 0.000 1.226 284 I HN 0.521 nan 8.210 nan 0.000 0.443 285 D N 2.005 122.364 120.400 -0.068 0.000 2.382 285 D HA 0.548 5.187 4.640 -0.001 0.000 0.245 285 D C 0.378 176.675 176.300 -0.006 0.000 1.120 285 D CA 1.761 55.739 54.000 -0.037 0.000 0.890 285 D CB 1.100 41.863 40.800 -0.062 0.000 1.201 285 D HN 1.123 nan 8.370 nan 0.000 0.433 286 G N 2.791 111.620 108.800 0.048 0.000 2.685 286 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.387 286 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.387 286 G C 0.243 175.169 174.900 0.044 0.000 1.324 286 G CA 0.036 45.168 45.100 0.053 0.000 0.878 286 G HN 0.646 nan 8.290 nan 0.000 0.527 287 K N -0.458 119.889 120.400 -0.088 0.000 2.397 287 K HA 0.290 4.610 4.320 -0.001 0.000 0.202 287 K C 0.132 176.669 176.600 -0.104 0.000 1.022 287 K CA 0.404 56.587 56.287 -0.174 0.000 1.141 287 K CB 0.603 32.767 32.500 -0.560 0.000 0.857 287 K HN 0.548 nan 8.250 nan 0.000 0.514 288 E N 1.596 121.757 120.200 -0.066 0.000 2.141 288 E HA 0.086 4.435 4.350 -0.001 0.000 0.259 288 E C -1.688 174.898 176.600 -0.023 0.000 0.883 288 E CA -0.928 55.445 56.400 -0.045 0.000 0.744 288 E CB 1.014 30.669 29.700 -0.074 0.000 1.150 288 E HN 0.174 nan 8.360 nan 0.000 0.420 289 Y N 2.589 122.825 120.300 -0.107 0.000 2.526 289 Y HA -0.050 4.499 4.550 -0.001 0.000 0.330 289 Y C 0.424 176.219 175.900 -0.175 0.000 1.156 289 Y CA 0.809 58.824 58.100 -0.141 0.000 1.419 289 Y CB 0.511 38.912 38.460 -0.099 0.000 1.250 289 Y HN 0.478 nan 8.280 nan 0.000 0.540 290 Q N 5.185 124.482 119.800 -0.838 0.000 2.106 290 Q HA 0.282 4.621 4.340 -0.001 0.000 0.273 290 Q C 0.704 176.217 176.000 -0.811 0.000 0.853 290 Q CA 0.064 55.481 55.803 -0.644 0.000 1.118 290 Q CB 1.060 29.568 28.738 -0.382 0.000 1.240 290 Q HN 1.137 nan 8.270 nan 0.000 0.445 291 G N 1.151 109.070 108.800 -1.469 0.000 2.566 291 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.280 291 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.280 291 G C -0.886 173.623 174.900 -0.651 0.000 1.225 291 G CA 0.006 44.575 45.100 -0.884 0.000 0.966 291 G HN 0.305 nan 8.290 nan 0.000 0.560 292 W N -1.155 119.933 121.300 -0.353 0.000 2.799 292 W HA 0.719 5.378 4.660 -0.001 0.000 0.349 292 W C 0.496 176.912 176.519 -0.171 0.000 1.100 292 W CA 0.149 57.351 57.345 -0.237 0.000 1.174 292 W CB 2.105 31.458 29.460 -0.178 0.000 1.427 292 W HN 0.790 nan 8.180 nan 0.000 0.547 293 T N 0.769 115.390 114.554 0.111 0.000 2.804 293 T HA 0.543 4.892 4.350 -0.001 0.000 0.290 293 T C -0.983 173.770 174.700 0.087 0.000 1.099 293 T CA -0.760 61.371 62.100 0.053 0.000 1.011 293 T CB 1.167 70.016 68.868 -0.031 0.000 1.291 293 T HN 0.139 nan 8.240 nan 0.000 0.523 294 K N 1.285 121.710 120.400 0.042 0.000 2.238 294 K HA 0.601 4.921 4.320 -0.001 0.000 0.239 294 K C -0.398 176.212 176.600 0.016 0.000 0.987 294 K CA -0.734 55.576 56.287 0.038 0.000 0.857 294 K CB 1.615 34.128 32.500 0.022 0.000 1.154 294 K HN 0.601 nan 8.250 nan 0.000 0.439 295 K N 0.271 120.681 120.400 0.017 0.000 2.652 295 K HA 0.085 4.405 4.320 -0.001 0.000 0.169 295 K C -1.905 174.700 176.600 0.009 0.000 1.238 295 K CA -0.120 56.169 56.287 0.004 0.000 1.147 295 K CB 0.698 33.193 32.500 -0.007 0.000 0.985 295 K HN 0.280 nan 8.250 nan 0.000 0.508 296 P HA 0.040 nan 4.420 nan 0.000 0.241 296 P C -0.497 176.814 177.300 0.019 0.000 1.191 296 P CA 0.540 63.646 63.100 0.011 0.000 0.771 296 P CB 0.321 32.024 31.700 0.005 0.000 0.929 297 D N -0.308 120.114 120.400 0.037 0.000 2.385 297 D HA 0.228 4.867 4.640 -0.001 0.000 0.254 297 D C 0.067 176.425 176.300 0.096 0.000 1.053 297 D CA -0.420 53.616 54.000 0.060 0.000 0.992 297 D CB 0.821 41.671 40.800 0.084 0.000 1.145 297 D HN -0.195 nan 8.370 nan 0.000 0.523 298 S N -0.044 115.738 115.700 0.137 0.000 2.531 298 S HA 0.440 4.910 4.470 -0.001 0.000 0.279 298 S C 0.195 174.991 174.600 0.326 0.000 1.305 298 S CA -0.505 57.831 58.200 0.225 0.000 1.058 298 S CB -0.266 63.038 63.200 0.174 0.000 0.899 298 S HN 0.581 nan 8.310 nan 0.000 0.493 299 C N 2.361 121.848 119.300 0.311 0.000 3.320 299 C HA 0.616 5.076 4.460 -0.001 0.000 0.335 299 C C -0.716 174.094 174.990 -0.300 0.000 1.430 299 C CA -1.359 57.692 59.018 0.055 0.000 1.271 299 C CB -0.315 27.398 27.740 -0.046 0.000 1.609 299 C HN 0.703 nan 8.230 nan 0.000 0.457 300 L N 2.209 123.047 121.223 -0.641 0.000 2.426 300 L HA 0.502 4.842 4.340 -0.001 0.000 0.271 300 L C 1.123 177.725 176.870 -0.445 0.000 1.169 300 L CA 0.297 54.664 54.840 -0.788 0.000 0.836 300 L CB 0.637 42.291 42.059 -0.675 0.000 1.112 300 L HN 1.021 nan 8.230 nan 0.000 0.465 301 A N 2.261 124.814 122.820 -0.445 0.000 2.332 301 A HA 0.690 5.009 4.320 -0.001 0.000 0.258 301 A C 0.583 177.999 177.584 -0.280 0.000 1.087 301 A CA 0.537 52.395 52.037 -0.300 0.000 0.802 301 A CB 0.530 19.366 19.000 -0.275 0.000 1.042 301 A HN 1.008 nan 8.150 nan 0.000 0.489 302 G N -0.409 108.267 108.800 -0.205 0.000 2.472 302 G HA2 0.214 4.173 3.960 -0.001 0.000 0.205 302 G HA3 0.214 4.173 3.960 -0.001 0.000 0.205 302 G C -0.045 174.761 174.900 -0.157 0.000 1.270 302 G CA 0.019 45.015 45.100 -0.173 0.000 0.974 302 G HN 2.038 nan 8.290 nan 0.000 0.542 303 T N -0.306 114.163 114.554 -0.141 0.000 2.747 303 T HA 0.600 4.949 4.350 -0.001 0.000 0.301 303 T C 0.127 174.726 174.700 -0.169 0.000 0.952 303 T CA -0.105 61.910 62.100 -0.141 0.000 0.983 303 T CB 1.310 70.108 68.868 -0.117 0.000 0.930 303 T HN 0.601 nan 8.240 nan 0.000 0.494 304 E N 2.708 122.789 120.200 -0.198 0.000 2.384 304 E HA 0.289 4.638 4.350 -0.001 0.000 0.266 304 E C -0.255 176.157 176.600 -0.312 0.000 1.012 304 E CA -0.175 56.077 56.400 -0.247 0.000 0.901 304 E CB 0.699 30.244 29.700 -0.259 0.000 0.967 304 E HN 0.595 nan 8.360 nan 0.000 0.435 305 L N 2.354 123.380 121.223 -0.328 0.000 2.319 305 L HA 0.358 4.698 4.340 -0.001 0.000 0.267 305 L C -0.271 176.293 176.870 -0.511 0.000 1.011 305 L CA -1.009 53.594 54.840 -0.395 0.000 0.818 305 L CB 1.294 43.192 42.059 -0.268 0.000 1.316 305 L HN 0.542 nan 8.230 nan 0.000 0.432 306 H N 1.069 119.870 119.070 -0.449 0.000 2.848 306 H HA 0.124 4.680 4.556 -0.001 0.000 0.317 306 H C 0.922 175.862 175.328 -0.647 0.000 1.046 306 H CA -0.050 55.545 56.048 -0.755 0.000 1.470 306 H CB 0.962 29.951 29.762 -1.288 0.000 1.483 306 H HN 0.471 nan 8.280 nan 0.000 0.548 307 I N 2.175 122.539 120.570 -0.344 0.000 2.264 307 I HA -0.347 3.822 4.170 -0.001 0.000 0.248 307 I C 1.473 177.686 176.117 0.161 0.000 1.111 307 I CA 1.364 62.730 61.300 0.111 0.000 1.382 307 I CB -0.225 38.043 38.000 0.447 0.000 1.060 307 I HN 0.743 nan 8.210 nan 0.000 0.418 308 Y N -1.061 119.142 120.300 -0.162 0.000 2.516 308 Y HA 0.037 4.587 4.550 -0.001 0.000 0.291 308 Y C 1.680 177.493 175.900 -0.145 0.000 1.131 308 Y CA 0.130 58.006 58.100 -0.374 0.000 1.281 308 Y CB -0.946 36.765 38.460 -1.248 0.000 1.013 308 Y HN 0.064 nan 8.280 nan 0.000 0.554 309 D N 0.421 120.691 120.400 -0.216 0.000 2.213 309 D HA -0.051 4.589 4.640 -0.001 0.000 0.205 309 D C 2.188 178.405 176.300 -0.138 0.000 0.961 309 D CA 0.933 54.861 54.000 -0.121 0.000 0.853 309 D CB 0.087 40.787 40.800 -0.168 0.000 0.967 309 D HN 0.355 nan 8.370 nan 0.000 0.496 310 V N 0.111 119.889 119.914 -0.227 0.000 2.331 310 V HA -0.027 4.093 4.120 -0.001 0.000 0.242 310 V C 0.604 176.429 176.094 -0.449 0.000 1.034 310 V CA 0.943 62.962 62.300 -0.469 0.000 1.027 310 V CB -0.221 31.106 31.823 -0.827 0.000 0.667 310 V HN -0.022 nan 8.190 nan 0.000 0.457 311 F N 0.099 120.166 119.950 0.195 0.000 2.420 311 F HA 0.706 5.232 4.527 -0.001 0.000 0.342 311 F C 0.455 176.441 175.800 0.311 0.000 1.113 311 F CA -0.738 57.430 58.000 0.280 0.000 1.059 311 F CB 0.845 40.122 39.000 0.462 0.000 1.128 311 F HN -0.006 nan 8.300 nan 0.000 0.475 312 A N 1.692 124.748 122.820 0.392 0.000 2.354 312 A HA 0.521 4.840 4.320 -0.001 0.000 0.269 312 A C 0.425 178.200 177.584 0.318 0.000 1.109 312 A CA -0.426 51.791 52.037 0.301 0.000 0.800 312 A CB 0.575 19.703 19.000 0.214 0.000 1.045 312 A HN 0.972 nan 8.150 nan 0.000 0.489 313 V N 0.006 120.066 119.914 0.243 0.000 2.982 313 V HA 0.218 4.337 4.120 -0.001 0.000 0.368 313 V C -0.075 176.084 176.094 0.108 0.000 1.350 313 V CA -0.987 61.404 62.300 0.151 0.000 1.251 313 V CB -1.625 30.209 31.823 0.018 0.000 1.284 313 V HN 0.659 nan 8.190 nan 0.000 0.533 314 N N 3.623 122.397 118.700 0.123 0.000 2.292 314 N HA 0.028 4.768 4.740 -0.001 0.000 0.258 314 N C 0.680 176.232 175.510 0.069 0.000 1.261 314 N CA 1.096 54.199 53.050 0.090 0.000 0.845 314 N CB -0.328 38.214 38.487 0.093 0.000 1.064 314 N HN 0.633 nan 8.380 nan 0.000 0.471 315 N N -1.546 117.182 118.700 0.046 0.000 2.725 315 N HA -0.184 4.556 4.740 -0.001 0.000 0.249 315 N C -1.231 174.300 175.510 0.035 0.000 1.103 315 N CA 0.462 53.531 53.050 0.032 0.000 0.707 315 N CB -1.338 37.163 38.487 0.023 0.000 1.043 315 N HN 0.186 nan 8.380 nan 0.000 0.553 316 V N 0.514 120.444 119.914 0.027 0.000 2.459 316 V HA 0.219 4.338 4.120 -0.001 0.000 0.295 316 V C 0.625 176.702 176.094 -0.028 0.000 1.029 316 V CA -0.752 61.553 62.300 0.008 0.000 0.874 316 V CB 2.352 34.160 31.823 -0.027 0.000 0.985 316 V HN 0.144 nan 8.190 nan 0.000 0.438 317 E N 4.078 124.264 120.200 -0.022 0.000 2.105 317 E HA 0.312 4.662 4.350 -0.001 0.000 0.285 317 E C -0.654 175.897 176.600 -0.083 0.000 1.055 317 E CA -0.470 55.909 56.400 -0.036 0.000 0.843 317 E CB 1.048 30.741 29.700 -0.013 0.000 1.067 317 E HN 0.676 nan 8.360 nan 0.000 0.398 318 I N 6.484 126.992 120.570 -0.103 0.000 2.301 318 I HA 0.130 4.300 4.170 -0.001 0.000 0.292 318 I C 0.519 176.585 176.117 -0.086 0.000 1.046 318 I CA 0.003 61.214 61.300 -0.148 0.000 1.282 318 I CB 0.556 38.450 38.000 -0.176 0.000 1.409 318 I HN 0.763 nan 8.210 nan 0.000 0.484 319 I N 6.090 126.615 120.570 -0.075 0.000 3.172 319 I HA 0.373 4.542 4.170 -0.001 0.000 0.278 319 I C -0.467 175.629 176.117 -0.035 0.000 1.174 319 I CA 0.548 61.822 61.300 -0.043 0.000 1.445 319 I CB 0.282 38.263 38.000 -0.032 0.000 1.175 319 I HN 0.521 nan 8.210 nan 0.000 0.447 320 N N 1.044 119.723 118.700 -0.035 0.000 2.969 320 N HA 0.406 5.146 4.740 -0.001 0.000 0.230 320 N C -0.074 175.432 175.510 -0.007 0.000 1.397 320 N CA 0.449 53.486 53.050 -0.023 0.000 0.762 320 N CB 1.335 39.815 38.487 -0.012 0.000 1.495 320 N HN 0.575 nan 8.380 nan 0.000 0.583 321 G N 2.112 110.913 108.800 0.001 0.000 3.692 321 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.265 321 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.265 321 G C 0.321 175.242 174.900 0.035 0.000 1.733 321 G CA 0.392 45.517 45.100 0.041 0.000 1.144 321 G HN 0.556 nan 8.290 nan 0.000 0.602 322 N N 0.964 119.578 118.700 -0.143 0.000 2.732 322 N HA -0.115 4.624 4.740 -0.001 0.000 0.250 322 N C 1.835 177.019 175.510 -0.544 0.000 1.097 322 N CA 3.046 55.851 53.050 -0.408 0.000 0.812 322 N CB -1.345 36.757 38.487 -0.642 0.000 1.148 322 N HN 2.583 nan 8.380 nan 0.000 0.572 323 G N -2.212 106.427 108.800 -0.268 0.000 2.168 323 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.263 323 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.263 323 G C 0.304 175.063 174.900 -0.234 0.000 0.977 323 G CA 0.629 45.613 45.100 -0.194 0.000 0.659 323 G HN 0.613 nan 8.290 nan 0.000 0.533 324 Y N 0.046 120.173 120.300 -0.290 0.000 2.459 324 Y HA 0.259 4.808 4.550 -0.001 0.000 0.349 324 Y C 1.252 176.651 175.900 -0.835 0.000 1.266 324 Y CA 0.001 57.578 58.100 -0.873 0.000 1.483 324 Y CB 0.388 37.956 38.460 -1.486 0.000 1.362 324 Y HN 0.121 nan 8.280 nan 0.000 0.628 325 D N 1.658 121.548 120.400 -0.850 0.000 2.801 325 D HA 0.069 4.709 4.640 -0.001 0.000 0.232 325 D C -1.205 174.916 176.300 -0.299 0.000 1.128 325 D CA -0.323 53.432 54.000 -0.408 0.000 1.003 325 D CB -0.516 40.135 40.800 -0.249 0.000 1.110 325 D HN 0.218 nan 8.370 nan 0.000 0.477 326 W N 2.611 123.884 121.300 -0.045 0.000 2.210 326 W HA 0.208 4.868 4.660 0.000 0.000 0.330 326 W C 0.856 177.397 176.519 0.037 0.000 1.334 326 W CA -0.473 56.894 57.345 0.037 0.000 1.227 326 W CB 0.571 30.033 29.460 0.003 0.000 1.178 326 W HN 0.102 nan 8.180 nan 0.000 0.560 327 K N 0.970 121.557 120.400 0.311 0.000 2.532 327 K HA 0.622 4.942 4.320 -0.001 0.000 0.265 327 K C -0.875 175.838 176.600 0.189 0.000 0.948 327 K CA -1.088 55.315 56.287 0.194 0.000 0.842 327 K CB 1.835 34.413 32.500 0.130 0.000 1.392 327 K HN 0.244 nan 8.250 nan 0.000 0.436 328 T N -0.127 114.512 114.554 0.140 0.000 2.902 328 T HA 0.356 4.705 4.350 -0.001 0.000 0.280 328 T C -0.758 174.014 174.700 0.121 0.000 0.992 328 T CA -0.296 61.880 62.100 0.128 0.000 1.015 328 T CB 1.055 69.982 68.868 0.099 0.000 1.044 328 T HN 0.582 nan 8.240 nan 0.000 0.520 329 S N 0.819 116.596 115.700 0.129 0.000 2.541 329 S HA 0.360 4.829 4.470 -0.001 0.000 0.280 329 S C -0.749 173.941 174.600 0.151 0.000 1.112 329 S CA -0.677 57.608 58.200 0.141 0.000 0.925 329 S CB 1.743 65.037 63.200 0.158 0.000 1.067 329 S HN 0.788 nan 8.310 nan 0.000 0.479 330 D N 3.097 123.588 120.400 0.152 0.000 2.561 330 D HA 0.160 4.799 4.640 -0.001 0.000 0.232 330 D C -0.403 175.994 176.300 0.162 0.000 1.198 330 D CA -0.365 53.709 54.000 0.124 0.000 0.826 330 D CB 0.115 40.960 40.800 0.076 0.000 0.992 330 D HN 0.502 nan 8.370 nan 0.000 0.490 331 W N 1.725 123.039 121.300 0.023 0.000 2.253 331 W HA 0.187 4.847 4.660 -0.001 0.000 0.322 331 W C -0.538 175.991 176.519 0.016 0.000 1.342 331 W CA -0.277 57.078 57.345 0.017 0.000 1.218 331 W CB 0.644 30.115 29.460 0.017 0.000 1.205 331 W HN 0.057 nan 8.180 nan 0.000 0.551 332 Q N 4.177 123.687 119.800 -0.483 0.000 2.290 332 Q HA 0.101 4.440 4.340 -0.001 0.000 0.259 332 Q C -0.474 175.301 176.000 -0.375 0.000 0.941 332 Q CA -0.842 54.767 55.803 -0.324 0.000 0.912 332 Q CB 1.751 30.319 28.738 -0.285 0.000 1.244 332 Q HN 0.344 nan 8.270 nan 0.000 0.441 333 D N 1.320 121.668 120.400 -0.086 0.000 2.400 333 D HA 0.304 4.944 4.640 -0.001 0.000 0.238 333 D C 0.799 177.081 176.300 -0.029 0.000 1.157 333 D CA 1.288 55.301 54.000 0.023 0.000 0.889 333 D CB 0.594 41.432 40.800 0.064 0.000 1.199 333 D HN 0.753 nan 8.370 nan 0.000 0.436 334 G N 0.000 108.819 108.800 0.032 0.000 5.446 334 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 334 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 334 G CA 0.000 45.106 45.100 0.009 0.000 0.502 334 G HN 0.000 nan 8.290 nan 0.000 0.925