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 1pbe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTQVAIIGA GPSGLLLGQL LHKAGIDNVI LERQTPDYVL GRIRAGVLEQ DATA SEQUENCE GMVDLLREAG VDRRMARDGL VHEGVEIAFA GQRRRIDLKR LSGGKTVTVY DATA SEQUENCE GQTEVTRDLM EAREACGATT VYQAAEVRLH DLQGERPYVT FERDGERLRL DATA SEQUENCE DCDYIAGCDG FHGISRQSIP AERLKVFERV YPFGWLGLLA DTPPVSHELI DATA SEQUENCE YANHPRGFAL CSQRSATRSR YYVQVPLTEK VEDWSDERFW TELKARLPAE DATA SEQUENCE VAEKLVTGPS LEKSIAPLRS FVVEPMQHGR LFLAGDAAHI VPPTGAKGLN DATA SEQUENCE LAASDVSTLY RLLLKAYREG RGELLERYSA ICLRRIWKAE RFSWWMTSVL DATA SEQUENCE HRFPDTDAFS QRIQQTELEY YLGSEAGLAT IAENYVGLPY E 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 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.341 55.300 0.069 0.000 0.988 1 M CB 0.000 32.663 32.600 0.106 0.000 1.302 2 K N 0.222 120.657 120.400 0.059 0.000 2.502 2 K HA 0.909 5.229 4.320 0.000 0.000 0.257 2 K C -1.641 174.991 176.600 0.053 0.000 0.938 2 K CA -0.040 56.280 56.287 0.055 0.000 0.819 2 K CB 2.935 35.456 32.500 0.036 0.000 1.333 2 K HN 0.868 nan 8.250 nan 0.000 0.434 3 T N 0.765 115.353 114.554 0.057 0.000 2.671 3 T HA 0.294 4.644 4.350 0.000 0.000 0.300 3 T C -0.254 174.478 174.700 0.053 0.000 1.238 3 T CA -0.303 61.825 62.100 0.047 0.000 1.020 3 T CB 1.436 70.333 68.868 0.049 0.000 1.503 3 T HN 0.630 nan 8.240 nan 0.000 0.497 4 Q N -0.311 119.510 119.800 0.036 0.000 2.141 4 Q HA 0.323 4.663 4.340 0.000 0.000 0.194 4 Q C -0.147 175.955 176.000 0.170 0.000 0.975 4 Q CA 0.724 56.570 55.803 0.071 0.000 0.834 4 Q CB 0.371 29.032 28.738 -0.129 0.000 0.916 4 Q HN 0.375 nan 8.270 nan 0.000 0.484 5 V N 1.039 121.031 119.914 0.130 0.000 2.409 5 V HA 0.554 4.675 4.120 0.000 0.000 0.291 5 V C -0.791 175.362 176.094 0.099 0.000 1.020 5 V CA -0.805 61.601 62.300 0.176 0.000 0.848 5 V CB 1.302 33.234 31.823 0.181 0.000 0.990 5 V HN 0.244 nan 8.190 nan 0.000 0.430 6 A N 6.456 129.338 122.820 0.102 0.000 2.301 6 A HA 0.858 5.178 4.320 0.000 0.000 0.298 6 A C -0.503 177.101 177.584 0.034 0.000 1.185 6 A CA -0.389 51.678 52.037 0.049 0.000 0.830 6 A CB 0.325 19.359 19.000 0.056 0.000 1.112 6 A HN 0.793 nan 8.150 nan 0.000 0.508 7 I N 3.749 124.312 120.570 -0.013 0.000 2.389 7 I HA 0.270 4.441 4.170 0.000 0.000 0.288 7 I C -0.784 175.290 176.117 -0.071 0.000 0.999 7 I CA -0.641 60.644 61.300 -0.025 0.000 1.129 7 I CB 1.604 39.588 38.000 -0.027 0.000 1.288 7 I HN 0.390 nan 8.210 nan 0.000 0.444 8 I N 5.260 125.795 120.570 -0.058 0.000 2.297 8 I HA 0.557 4.727 4.170 0.000 0.000 0.291 8 I C 0.695 176.766 176.117 -0.077 0.000 1.033 8 I CA -0.401 60.850 61.300 -0.082 0.000 1.253 8 I CB 0.038 38.001 38.000 -0.063 0.000 1.396 8 I HN 0.830 nan 8.210 nan 0.000 0.476 9 G N 4.706 113.445 108.800 -0.102 0.000 3.225 9 G HA2 0.174 4.134 3.960 0.000 0.000 0.686 9 G HA3 0.174 4.134 3.960 0.000 0.000 0.686 9 G C -0.262 174.583 174.900 -0.092 0.000 1.105 9 G CA -0.407 44.640 45.100 -0.088 0.000 0.831 9 G HN 1.004 nan 8.290 nan 0.000 0.578 10 A N 1.754 124.516 122.820 -0.097 0.000 3.181 10 A HA 0.775 5.095 4.320 0.000 0.000 0.293 10 A C 1.312 178.898 177.584 0.002 0.000 1.346 10 A CA 1.081 53.074 52.037 -0.073 0.000 1.018 10 A CB -0.244 18.656 19.000 -0.166 0.000 1.093 10 A HN 2.075 nan 8.150 nan 0.000 0.629 11 G N -0.122 108.673 108.800 -0.008 0.000 2.532 11 G HA2 0.495 4.455 3.960 0.000 0.000 0.291 11 G HA3 0.495 4.455 3.960 0.000 0.000 0.291 11 G C -1.197 173.711 174.900 0.013 0.000 1.349 11 G CA -1.107 43.998 45.100 0.009 0.000 1.038 11 G HN 0.106 nan 8.290 nan 0.000 0.518 12 P HA -0.078 nan 4.420 nan 0.000 0.215 12 P C 2.044 179.358 177.300 0.023 0.000 1.153 12 P CA 1.425 64.540 63.100 0.025 0.000 0.853 12 P CB 0.089 31.809 31.700 0.032 0.000 0.788 13 S N -0.111 115.602 115.700 0.021 0.000 2.354 13 S HA -0.104 4.366 4.470 0.000 0.000 0.219 13 S C 2.288 176.896 174.600 0.013 0.000 1.035 13 S CA 1.833 60.047 58.200 0.023 0.000 1.037 13 S CB -1.492 61.719 63.200 0.018 0.000 0.956 13 S HN 0.301 nan 8.310 nan 0.000 0.428 14 G N 1.412 110.211 108.800 -0.002 0.000 2.421 14 G HA2 -0.152 3.808 3.960 0.000 0.000 0.216 14 G HA3 -0.152 3.808 3.960 0.000 0.000 0.216 14 G C 1.391 176.279 174.900 -0.020 0.000 1.171 14 G CA 0.773 45.863 45.100 -0.016 0.000 0.775 14 G HN 0.415 nan 8.290 nan 0.000 0.543 15 L N -0.455 120.759 121.223 -0.015 0.000 1.989 15 L HA -0.068 4.272 4.340 0.000 0.000 0.211 15 L C 2.714 179.576 176.870 -0.014 0.000 1.071 15 L CA 0.808 55.640 54.840 -0.013 0.000 0.749 15 L CB -0.474 41.589 42.059 0.006 0.000 0.890 15 L HN 0.239 nan 8.230 nan 0.000 0.431 16 L N -0.420 120.800 121.223 -0.005 0.000 2.056 16 L HA -0.185 4.155 4.340 0.000 0.000 0.207 16 L C 2.287 179.131 176.870 -0.043 0.000 1.078 16 L CA 1.492 56.322 54.840 -0.016 0.000 0.749 16 L CB -0.500 41.563 42.059 0.007 0.000 0.901 16 L HN 0.135 nan 8.230 nan 0.000 0.433 17 L N -0.170 121.042 121.223 -0.018 0.000 2.017 17 L HA -0.013 4.327 4.340 0.000 0.000 0.208 17 L C 2.334 179.188 176.870 -0.026 0.000 1.073 17 L CA 2.165 56.997 54.840 -0.015 0.000 0.745 17 L CB -1.523 40.546 42.059 0.017 0.000 0.894 17 L HN 0.285 nan 8.230 nan 0.000 0.432 18 G N -1.412 107.377 108.800 -0.019 0.000 2.440 18 G HA2 -0.361 3.600 3.960 0.000 0.000 0.218 18 G HA3 -0.361 3.600 3.960 0.000 0.000 0.218 18 G C 1.513 176.410 174.900 -0.005 0.000 1.154 18 G CA 0.926 46.020 45.100 -0.010 0.000 0.767 18 G HN 0.475 nan 8.290 nan 0.000 0.552 19 Q N 0.033 119.813 119.800 -0.033 0.000 2.020 19 Q HA 0.079 4.419 4.340 0.000 0.000 0.202 19 Q C 2.618 178.579 176.000 -0.066 0.000 0.982 19 Q CA 1.075 56.859 55.803 -0.033 0.000 0.838 19 Q CB -0.439 28.274 28.738 -0.041 0.000 0.899 19 Q HN 0.505 nan 8.270 nan 0.000 0.423 20 L N -0.365 120.741 121.223 -0.194 0.000 2.042 20 L HA -0.209 4.131 4.340 0.000 0.000 0.210 20 L C 2.277 178.980 176.870 -0.279 0.000 1.076 20 L CA 1.010 55.575 54.840 -0.458 0.000 0.749 20 L CB -0.469 41.052 42.059 -0.897 0.000 0.893 20 L HN 0.286 nan 8.230 nan 0.000 0.432 21 L N -1.378 119.804 121.223 -0.068 0.000 2.056 21 L HA -0.224 4.116 4.340 0.000 0.000 0.207 21 L C 2.625 179.526 176.870 0.052 0.000 1.078 21 L CA 1.076 55.966 54.840 0.083 0.000 0.749 21 L CB -0.635 41.477 42.059 0.087 0.000 0.901 21 L HN 0.298 nan 8.230 nan 0.000 0.433 22 H N 0.707 119.760 119.070 -0.030 0.000 2.293 22 H HA -0.139 4.417 4.556 0.000 0.000 0.300 22 H C 2.185 177.504 175.328 -0.016 0.000 1.082 22 H CA 1.611 57.644 56.048 -0.027 0.000 1.308 22 H CB 0.223 29.967 29.762 -0.029 0.000 1.375 22 H HN -0.026 nan 8.280 nan 0.000 0.495 23 K N 0.095 120.523 120.400 0.046 0.000 2.211 23 K HA -0.065 4.255 4.320 0.000 0.000 0.204 23 K C 1.965 178.556 176.600 -0.016 0.000 1.047 23 K CA 1.008 57.298 56.287 0.006 0.000 0.935 23 K CB -0.225 32.287 32.500 0.020 0.000 0.728 23 K HN 0.434 nan 8.250 nan 0.000 0.452 24 A N 0.134 122.966 122.820 0.021 0.000 2.251 24 A HA 0.283 4.603 4.320 0.000 0.000 0.209 24 A C 1.343 178.918 177.584 -0.015 0.000 1.187 24 A CA 0.862 52.939 52.037 0.066 0.000 0.823 24 A CB -0.063 19.074 19.000 0.229 0.000 0.846 24 A HN 0.373 nan 8.150 nan 0.000 0.486 25 G N -0.928 107.810 108.800 -0.104 0.000 2.141 25 G HA2 -0.204 3.756 3.960 0.000 0.000 0.242 25 G HA3 -0.204 3.756 3.960 0.000 0.000 0.242 25 G C -0.018 174.786 174.900 -0.160 0.000 0.982 25 G CA 0.232 45.244 45.100 -0.146 0.000 0.662 25 G HN 0.459 nan 8.290 nan 0.000 0.527 26 I N 1.920 122.398 120.570 -0.153 0.000 2.312 26 I HA 0.294 4.464 4.170 0.000 0.000 0.290 26 I C -0.224 175.805 176.117 -0.147 0.000 1.008 26 I CA -0.923 60.235 61.300 -0.236 0.000 1.226 26 I CB 1.026 38.863 38.000 -0.271 0.000 1.371 26 I HN -0.049 nan 8.210 nan 0.000 0.468 27 D N 5.760 126.075 120.400 -0.141 0.000 2.399 27 D HA 0.183 4.823 4.640 0.000 0.000 0.241 27 D C -0.442 175.849 176.300 -0.015 0.000 1.133 27 D CA 0.329 54.308 54.000 -0.035 0.000 0.890 27 D CB 0.987 41.772 40.800 -0.024 0.000 1.201 27 D HN 0.668 nan 8.370 nan 0.000 0.432 28 N N -1.509 117.212 118.700 0.035 0.000 2.405 28 N HA 0.512 5.252 4.740 0.000 0.000 0.274 28 N C -1.798 173.721 175.510 0.015 0.000 1.170 28 N CA -0.899 52.168 53.050 0.028 0.000 0.848 28 N CB 1.382 39.889 38.487 0.033 0.000 1.629 28 N HN 0.049 nan 8.380 nan 0.000 0.481 29 V N 1.268 121.179 119.914 -0.006 0.000 2.604 29 V HA 0.514 4.634 4.120 0.000 0.000 0.305 29 V C -0.347 175.695 176.094 -0.087 0.000 1.043 29 V CA -0.697 61.576 62.300 -0.045 0.000 0.888 29 V CB 1.457 33.258 31.823 -0.037 0.000 0.995 29 V HN 0.681 nan 8.190 nan 0.000 0.429 30 I N 5.051 125.540 120.570 -0.135 0.000 2.377 30 I HA 0.398 4.568 4.170 0.000 0.000 0.293 30 I C -1.125 174.827 176.117 -0.276 0.000 0.987 30 I CA -0.668 60.523 61.300 -0.182 0.000 1.185 30 I CB 1.680 39.571 38.000 -0.183 0.000 1.341 30 I HN 0.291 nan 8.210 nan 0.000 0.455 31 L N 6.221 127.272 121.223 -0.286 0.000 2.294 31 L HA 0.417 4.757 4.340 0.000 0.000 0.283 31 L C -0.220 176.483 176.870 -0.280 0.000 1.015 31 L CA -0.362 54.266 54.840 -0.353 0.000 0.831 31 L CB 1.061 42.871 42.059 -0.415 0.000 1.217 31 L HN 0.463 nan 8.230 nan 0.000 0.420 32 E N 2.337 122.354 120.200 -0.305 0.000 2.187 32 E HA 0.361 4.711 4.350 0.000 0.000 0.268 32 E C 0.729 177.271 176.600 -0.097 0.000 0.896 32 E CA -0.467 55.809 56.400 -0.208 0.000 0.766 32 E CB 1.421 30.951 29.700 -0.284 0.000 1.142 32 E HN 0.399 nan 8.360 nan 0.000 0.408 33 R N 2.629 123.092 120.500 -0.062 0.000 2.092 33 R HA -0.038 4.302 4.340 0.000 0.000 0.231 33 R C 0.190 176.499 176.300 0.014 0.000 1.119 33 R CA 1.102 57.187 56.100 -0.025 0.000 0.970 33 R CB 0.257 30.529 30.300 -0.048 0.000 0.864 33 R HN 0.568 nan 8.270 nan 0.000 0.440 34 Q N 0.026 119.832 119.800 0.011 0.000 2.199 34 Q HA 0.179 4.519 4.340 0.000 0.000 0.205 34 Q C 0.003 176.123 176.000 0.200 0.000 1.001 34 Q CA -0.179 55.656 55.803 0.052 0.000 1.019 34 Q CB 0.958 29.585 28.738 -0.185 0.000 1.132 34 Q HN 0.175 nan 8.270 nan 0.000 0.530 35 T N -2.503 112.166 114.554 0.192 0.000 2.902 35 T HA 0.272 4.622 4.350 0.000 0.000 0.280 35 T C -1.909 172.773 174.700 -0.030 0.000 0.992 35 T CA -1.677 60.474 62.100 0.085 0.000 1.015 35 T CB 0.709 69.606 68.868 0.047 0.000 1.044 35 T HN 0.181 nan 8.240 nan 0.000 0.520 36 P HA -0.102 nan 4.420 nan 0.000 0.216 36 P C 0.729 177.949 177.300 -0.134 0.000 1.150 36 P CA 1.339 64.157 63.100 -0.470 0.000 0.837 36 P CB -0.174 31.053 31.700 -0.788 0.000 0.786 37 D N -2.427 117.928 120.400 -0.075 0.000 2.234 37 D HA -0.189 4.451 4.640 0.000 0.000 0.205 37 D C 1.898 178.245 176.300 0.078 0.000 0.962 37 D CA 0.397 54.390 54.000 -0.012 0.000 0.855 37 D CB -1.342 39.439 40.800 -0.032 0.000 0.951 37 D HN 0.051 nan 8.370 nan 0.000 0.500 38 Y N 2.011 122.290 120.300 -0.036 0.000 2.145 38 Y HA -0.191 4.360 4.550 0.000 0.000 0.286 38 Y C 2.243 178.145 175.900 0.004 0.000 1.145 38 Y CA 0.618 58.712 58.100 -0.009 0.000 1.148 38 Y CB -0.626 37.837 38.460 0.005 0.000 0.981 38 Y HN -0.098 nan 8.280 nan 0.000 0.507 39 V N -0.152 119.885 119.914 0.204 0.000 2.282 39 V HA -0.303 3.817 4.120 0.000 0.000 0.249 39 V C 2.405 178.554 176.094 0.091 0.000 1.057 39 V CA 1.859 64.221 62.300 0.103 0.000 1.032 39 V CB -0.948 30.935 31.823 0.100 0.000 0.645 39 V HN 0.311 nan 8.190 nan 0.000 0.447 40 L N 0.982 122.248 121.223 0.071 0.000 2.456 40 L HA 0.060 4.400 4.340 0.000 0.000 0.224 40 L C 2.194 179.085 176.870 0.035 0.000 1.148 40 L CA 1.763 56.625 54.840 0.036 0.000 0.825 40 L CB -1.103 40.963 42.059 0.011 0.000 0.937 40 L HN 0.329 nan 8.230 nan 0.000 0.450 41 G N -1.156 107.683 108.800 0.065 0.000 2.712 41 G HA2 -0.064 3.896 3.960 0.000 0.000 0.212 41 G HA3 -0.064 3.896 3.960 0.000 0.000 0.212 41 G C 0.781 175.716 174.900 0.058 0.000 1.142 41 G CA -0.352 44.778 45.100 0.049 0.000 0.789 41 G HN 0.254 nan 8.290 nan 0.000 0.535 42 R N 0.563 121.107 120.500 0.074 0.000 2.298 42 R HA 0.253 4.593 4.340 0.000 0.000 0.310 42 R C 0.687 177.008 176.300 0.035 0.000 1.068 42 R CA -0.726 55.412 56.100 0.063 0.000 0.957 42 R CB 1.206 31.546 30.300 0.067 0.000 1.003 42 R HN -0.022 nan 8.270 nan 0.000 0.454 43 I N 2.273 122.862 120.570 0.032 0.000 2.206 43 I HA -0.133 4.037 4.170 0.000 0.000 0.239 43 I C 1.696 177.835 176.117 0.037 0.000 1.078 43 I CA 0.975 62.287 61.300 0.019 0.000 1.367 43 I CB -0.850 37.154 38.000 0.007 0.000 1.078 43 I HN 0.705 nan 8.210 nan 0.000 0.413 44 R N 0.077 120.619 120.500 0.069 0.000 3.772 44 R HA -0.254 4.086 4.340 0.000 0.000 0.480 44 R C 0.753 177.117 176.300 0.107 0.000 0.241 44 R CA 1.384 57.534 56.100 0.084 0.000 1.508 44 R CB -2.128 28.200 30.300 0.047 0.000 0.956 44 R HN 0.421 nan 8.270 nan 0.000 0.583 45 A N 0.593 123.455 122.820 0.071 0.000 2.498 45 A HA 0.407 4.727 4.320 0.000 0.000 0.239 45 A C 1.280 178.901 177.584 0.062 0.000 1.068 45 A CA 0.751 52.833 52.037 0.075 0.000 0.766 45 A CB 0.485 19.516 19.000 0.052 0.000 1.003 45 A HN 0.708 nan 8.150 nan 0.000 0.497 46 G N 0.670 109.523 108.800 0.088 0.000 2.728 46 G HA2 0.397 4.357 3.960 0.000 0.000 0.203 46 G HA3 0.397 4.357 3.960 0.000 0.000 0.203 46 G C -0.083 174.852 174.900 0.059 0.000 1.073 46 G CA 0.382 45.519 45.100 0.062 0.000 0.778 46 G HN 0.694 nan 8.290 nan 0.000 0.553 47 V N 2.372 122.333 119.914 0.078 0.000 2.409 47 V HA 0.547 4.667 4.120 0.000 0.000 0.291 47 V C -0.561 175.566 176.094 0.055 0.000 1.020 47 V CA -0.654 61.686 62.300 0.066 0.000 0.848 47 V CB 1.467 33.354 31.823 0.108 0.000 0.990 47 V HN 0.169 nan 8.190 nan 0.000 0.430 48 L N 3.762 125.020 121.223 0.058 0.000 2.329 48 L HA 0.651 4.991 4.340 0.000 0.000 0.279 48 L C 0.149 177.045 176.870 0.043 0.000 1.014 48 L CA -0.704 54.172 54.840 0.060 0.000 0.814 48 L CB 1.735 43.847 42.059 0.088 0.000 1.257 48 L HN 0.540 nan 8.230 nan 0.000 0.424 49 E N 0.814 121.036 120.200 0.037 0.000 2.349 49 E HA 0.034 4.384 4.350 0.000 0.000 0.262 49 E C 0.156 176.772 176.600 0.026 0.000 1.088 49 E CA -0.437 55.980 56.400 0.030 0.000 0.899 49 E CB 1.304 31.030 29.700 0.043 0.000 1.044 49 E HN 0.466 nan 8.360 nan 0.000 0.420 50 Q N 1.666 121.471 119.800 0.008 0.000 2.197 50 Q HA -0.154 4.187 4.340 0.000 0.000 0.207 50 Q C 1.792 177.750 176.000 -0.070 0.000 0.984 50 Q CA 2.216 58.006 55.803 -0.021 0.000 0.869 50 Q CB -0.526 28.196 28.738 -0.027 0.000 0.906 50 Q HN 0.797 nan 8.270 nan 0.000 0.426 51 G N 0.377 109.105 108.800 -0.121 0.000 2.418 51 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 51 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 51 G C 1.438 176.265 174.900 -0.120 0.000 1.158 51 G CA 1.059 45.966 45.100 -0.321 0.000 0.771 51 G HN 0.542 nan 8.290 nan 0.000 0.545 52 M N 0.407 120.033 119.600 0.043 0.000 2.175 52 M HA 0.098 4.578 4.480 0.000 0.000 0.264 52 M C 2.273 178.597 176.300 0.041 0.000 1.063 52 M CA 1.282 56.637 55.300 0.090 0.000 1.119 52 M CB -0.166 32.507 32.600 0.122 0.000 1.377 52 M HN -0.034 nan 8.290 nan 0.000 0.415 53 V N 1.313 121.236 119.914 0.015 0.000 2.295 53 V HA -0.277 3.843 4.120 0.000 0.000 0.246 53 V C 1.958 178.040 176.094 -0.019 0.000 1.049 53 V CA 2.312 64.611 62.300 -0.001 0.000 1.024 53 V CB -0.976 30.844 31.823 -0.006 0.000 0.648 53 V HN 0.513 nan 8.190 nan 0.000 0.447 54 D N -0.430 119.945 120.400 -0.041 0.000 2.144 54 D HA -0.114 4.526 4.640 0.000 0.000 0.200 54 D C 1.959 178.242 176.300 -0.029 0.000 0.978 54 D CA 0.880 54.851 54.000 -0.049 0.000 0.833 54 D CB -0.168 40.580 40.800 -0.086 0.000 0.961 54 D HN 0.271 nan 8.370 nan 0.000 0.470 55 L N 0.753 121.968 121.223 -0.012 0.000 2.056 55 L HA -0.066 4.274 4.340 0.000 0.000 0.207 55 L C 2.296 179.166 176.870 -0.001 0.000 1.078 55 L CA 1.151 56.000 54.840 0.016 0.000 0.749 55 L CB -0.580 41.521 42.059 0.070 0.000 0.901 55 L HN 0.012 nan 8.230 nan 0.000 0.433 56 L N -1.181 120.046 121.223 0.007 0.000 2.046 56 L HA -0.235 4.106 4.340 0.000 0.000 0.208 56 L C 2.725 179.588 176.870 -0.011 0.000 1.077 56 L CA 1.346 56.188 54.840 0.004 0.000 0.747 56 L CB -0.547 41.525 42.059 0.022 0.000 0.896 56 L HN 0.268 nan 8.230 nan 0.000 0.432 57 R N 0.437 120.927 120.500 -0.016 0.000 2.073 57 R HA -0.233 4.107 4.340 0.000 0.000 0.234 57 R C 2.279 178.570 176.300 -0.015 0.000 1.134 57 R CA 1.917 58.006 56.100 -0.019 0.000 0.952 57 R CB -0.183 30.104 30.300 -0.022 0.000 0.850 57 R HN 0.338 nan 8.270 nan 0.000 0.433 58 E N -0.458 119.733 120.200 -0.014 0.000 2.153 58 E HA -0.170 4.180 4.350 0.000 0.000 0.194 58 E C 1.282 177.859 176.600 -0.038 0.000 0.988 58 E CA 1.146 57.538 56.400 -0.013 0.000 0.811 58 E CB -0.030 29.671 29.700 0.003 0.000 0.746 58 E HN 0.497 nan 8.360 nan 0.000 0.466 59 A N -0.025 122.764 122.820 -0.051 0.000 2.238 59 A HA 0.221 4.542 4.320 0.000 0.000 0.208 59 A C 1.556 179.124 177.584 -0.027 0.000 1.177 59 A CA 0.818 52.817 52.037 -0.063 0.000 0.804 59 A CB -0.385 18.573 19.000 -0.070 0.000 0.823 59 A HN 0.405 nan 8.150 nan 0.000 0.482 60 G N -1.392 107.398 108.800 -0.016 0.000 2.221 60 G HA2 -0.192 3.768 3.960 0.000 0.000 0.265 60 G HA3 -0.192 3.768 3.960 0.000 0.000 0.265 60 G C 0.217 175.115 174.900 -0.003 0.000 1.041 60 G CA 0.358 45.454 45.100 -0.006 0.000 0.807 60 G HN 0.885 nan 8.290 nan 0.000 0.502 61 V N 1.197 121.108 119.914 -0.004 0.000 2.737 61 V HA 0.297 4.417 4.120 0.000 0.000 0.320 61 V C 0.641 176.735 176.094 -0.000 0.000 1.174 61 V CA 0.349 62.652 62.300 0.006 0.000 1.355 61 V CB 0.703 32.535 31.823 0.015 0.000 1.558 61 V HN 0.559 nan 8.190 nan 0.000 0.618 62 D N -0.736 119.652 120.400 -0.020 0.000 2.503 62 D HA 0.040 4.680 4.640 0.000 0.000 0.218 62 D C 1.532 177.789 176.300 -0.072 0.000 1.183 62 D CA -0.434 53.534 54.000 -0.053 0.000 0.827 62 D CB 0.286 41.054 40.800 -0.053 0.000 1.034 62 D HN 0.246 nan 8.370 nan 0.000 0.510 63 R N 1.241 121.716 120.500 -0.041 0.000 2.113 63 R HA -0.099 4.241 4.340 0.000 0.000 0.231 63 R C 2.206 178.468 176.300 -0.063 0.000 1.129 63 R CA 1.330 57.407 56.100 -0.039 0.000 0.915 63 R CB -0.041 30.251 30.300 -0.014 0.000 0.837 63 R HN 0.019 nan 8.270 nan 0.000 0.430 64 R N 0.215 120.687 120.500 -0.047 0.000 2.096 64 R HA -0.205 4.135 4.340 0.000 0.000 0.240 64 R C 2.377 178.545 176.300 -0.220 0.000 1.139 64 R CA 2.082 58.155 56.100 -0.044 0.000 0.952 64 R CB -0.419 29.920 30.300 0.065 0.000 0.854 64 R HN 0.406 nan 8.270 nan 0.000 0.436 65 M N -0.163 119.187 119.600 -0.417 0.000 2.086 65 M HA -0.172 4.308 4.480 0.000 0.000 0.261 65 M C 2.162 178.199 176.300 -0.438 0.000 1.067 65 M CA 2.089 56.856 55.300 -0.888 0.000 1.116 65 M CB -0.150 32.016 32.600 -0.724 0.000 1.348 65 M HN 0.188 nan 8.290 nan 0.000 0.407 66 A N 0.314 122.993 122.820 -0.234 0.000 1.978 66 A HA -0.225 4.095 4.320 0.000 0.000 0.220 66 A C 2.182 179.705 177.584 -0.101 0.000 1.170 66 A CA 1.991 53.947 52.037 -0.134 0.000 0.636 66 A CB -0.761 18.188 19.000 -0.084 0.000 0.810 66 A HN 0.657 nan 8.150 nan 0.000 0.448 67 R N -0.912 119.530 120.500 -0.097 0.000 2.062 67 R HA -0.090 4.251 4.340 0.000 0.000 0.226 67 R C 0.927 177.209 176.300 -0.030 0.000 1.125 67 R CA 1.651 57.723 56.100 -0.046 0.000 0.966 67 R CB -0.115 30.169 30.300 -0.027 0.000 0.861 67 R HN 0.368 nan 8.270 nan 0.000 0.433 68 D N -0.502 119.870 120.400 -0.047 0.000 2.355 68 D HA 0.102 4.742 4.640 0.000 0.000 0.206 68 D C 0.388 176.729 176.300 0.068 0.000 1.010 68 D CA 0.553 54.575 54.000 0.036 0.000 0.875 68 D CB 0.268 41.151 40.800 0.138 0.000 0.966 68 D HN 0.313 nan 8.370 nan 0.000 0.512 69 G N 0.298 109.055 108.800 -0.072 0.000 2.539 69 G HA2 0.478 4.438 3.960 0.000 0.000 0.258 69 G HA3 0.478 4.438 3.960 0.000 0.000 0.258 69 G C -0.391 174.545 174.900 0.061 0.000 1.202 69 G CA -0.414 44.705 45.100 0.031 0.000 0.851 69 G HN 0.082 nan 8.290 nan 0.000 0.556 70 L N 1.030 122.318 121.223 0.108 0.000 2.307 70 L HA 0.372 4.712 4.340 0.000 0.000 0.284 70 L C -0.185 176.799 176.870 0.189 0.000 1.023 70 L CA -1.027 53.910 54.840 0.162 0.000 0.810 70 L CB 2.004 44.209 42.059 0.243 0.000 1.231 70 L HN 0.131 nan 8.230 nan 0.000 0.423 71 V N 2.600 122.635 119.914 0.202 0.000 2.432 71 V HA 0.246 4.366 4.120 0.000 0.000 0.275 71 V C -0.099 176.197 176.094 0.337 0.000 1.043 71 V CA -0.302 62.120 62.300 0.203 0.000 0.925 71 V CB 0.701 32.593 31.823 0.114 0.000 0.985 71 V HN 0.620 nan 8.190 nan 0.000 0.466 72 H N 3.812 122.932 119.070 0.083 0.000 2.505 72 H HA 0.346 4.902 4.556 0.000 0.000 0.338 72 H C -0.052 175.327 175.328 0.085 0.000 1.057 72 H CA -0.534 55.564 56.048 0.084 0.000 1.202 72 H CB 2.049 31.869 29.762 0.097 0.000 1.466 72 H HN 0.715 nan 8.280 nan 0.000 0.499 73 E N 2.259 122.542 120.200 0.138 0.000 2.481 73 E HA 0.205 4.555 4.350 0.000 0.000 0.198 73 E C 0.645 177.293 176.600 0.080 0.000 1.027 73 E CA -0.354 56.108 56.400 0.103 0.000 0.900 73 E CB 1.281 31.024 29.700 0.072 0.000 0.993 73 E HN 0.643 nan 8.360 nan 0.000 0.482 74 G N 0.722 109.561 108.800 0.065 0.000 2.660 74 G HA2 0.506 4.466 3.960 0.000 0.000 0.290 74 G HA3 0.506 4.466 3.960 0.000 0.000 0.290 74 G C -1.154 173.755 174.900 0.015 0.000 1.432 74 G CA -0.513 44.603 45.100 0.027 0.000 0.807 74 G HN 0.088 nan 8.290 nan 0.000 0.485 75 V N -2.917 116.987 119.914 -0.017 0.000 3.159 75 V HA 0.875 4.995 4.120 0.000 0.000 0.308 75 V C -0.915 175.189 176.094 0.016 0.000 1.190 75 V CA -1.153 61.148 62.300 0.001 0.000 1.037 75 V CB 2.046 33.833 31.823 -0.061 0.000 1.060 75 V HN 0.800 nan 8.190 nan 0.000 0.437 76 E N 1.948 122.190 120.200 0.070 0.000 2.256 76 E HA 0.642 4.992 4.350 0.000 0.000 0.267 76 E C -1.527 175.164 176.600 0.152 0.000 0.892 76 E CA -0.882 55.568 56.400 0.083 0.000 0.775 76 E CB 2.704 32.440 29.700 0.060 0.000 1.207 76 E HN 0.592 nan 8.360 nan 0.000 0.420 77 I N 1.485 122.143 120.570 0.146 0.000 2.436 77 I HA 0.445 4.615 4.170 0.000 0.000 0.289 77 I C -0.405 175.845 176.117 0.222 0.000 1.010 77 I CA -0.702 60.710 61.300 0.186 0.000 1.098 77 I CB 1.405 39.490 38.000 0.141 0.000 1.266 77 I HN 0.462 nan 8.210 nan 0.000 0.434 78 A N 7.455 130.394 122.820 0.199 0.000 2.318 78 A HA 0.863 5.183 4.320 0.000 0.000 0.317 78 A C -1.009 176.716 177.584 0.235 0.000 1.159 78 A CA -0.371 51.755 52.037 0.148 0.000 0.799 78 A CB 0.719 19.751 19.000 0.053 0.000 1.194 78 A HN 0.559 nan 8.150 nan 0.000 0.479 79 F N 0.570 120.526 119.950 0.009 0.000 2.581 79 F HA 0.723 5.250 4.527 0.000 0.000 0.311 79 F C 0.347 176.140 175.800 -0.013 0.000 1.113 79 F CA -1.109 56.889 58.000 -0.004 0.000 0.935 79 F CB 1.007 40.005 39.000 -0.003 0.000 1.232 79 F HN 1.193 nan 8.300 nan 0.000 0.445 80 A N 2.769 125.561 122.820 -0.047 0.000 1.568 80 A HA 0.264 4.584 4.320 0.000 0.000 0.305 80 A C 1.545 178.988 177.584 -0.234 0.000 1.089 80 A CA 1.821 53.784 52.037 -0.123 0.000 1.307 80 A CB -1.727 17.248 19.000 -0.042 0.000 0.871 80 A HN 2.880 nan 8.150 nan 0.000 0.211 81 G N 0.510 109.196 108.800 -0.190 0.000 2.611 81 G HA2 -0.190 3.770 3.960 0.000 0.000 0.208 81 G HA3 -0.190 3.770 3.960 0.000 0.000 0.208 81 G C 0.300 175.071 174.900 -0.215 0.000 1.201 81 G CA 0.555 45.540 45.100 -0.191 0.000 0.739 81 G HN 1.140 nan 8.290 nan 0.000 0.528 82 Q N 0.221 119.804 119.800 -0.362 0.000 2.418 82 Q HA 0.700 5.040 4.340 0.000 0.000 0.276 82 Q C -0.365 175.524 176.000 -0.185 0.000 1.081 82 Q CA -0.698 54.942 55.803 -0.272 0.000 0.864 82 Q CB 1.550 30.107 28.738 -0.301 0.000 1.384 82 Q HN 0.547 nan 8.270 nan 0.000 0.467 83 R N 1.079 121.531 120.500 -0.080 0.000 2.388 83 R HA 0.491 4.832 4.340 0.000 0.000 0.314 83 R C -0.515 175.808 176.300 0.038 0.000 0.959 83 R CA -0.573 55.527 56.100 0.001 0.000 0.851 83 R CB 1.825 32.129 30.300 0.007 0.000 1.168 83 R HN 0.269 nan 8.270 nan 0.000 0.472 84 R N 2.029 122.590 120.500 0.101 0.000 2.387 84 R HA 0.294 4.634 4.340 0.000 0.000 0.314 84 R C -0.706 175.650 176.300 0.092 0.000 0.958 84 R CA -0.688 55.481 56.100 0.116 0.000 0.846 84 R CB 1.287 31.708 30.300 0.202 0.000 1.147 84 R HN 0.445 nan 8.270 nan 0.000 0.447 85 R N 4.616 125.156 120.500 0.065 0.000 2.368 85 R HA 0.359 4.699 4.340 0.000 0.000 0.302 85 R C -0.835 175.489 176.300 0.039 0.000 1.002 85 R CA -0.456 55.672 56.100 0.046 0.000 0.929 85 R CB 0.737 31.061 30.300 0.039 0.000 1.073 85 R HN 0.577 nan 8.270 nan 0.000 0.464 86 I N 3.491 124.075 120.570 0.024 0.000 2.312 86 I HA 0.098 4.268 4.170 0.000 0.000 0.290 86 I C -0.029 176.096 176.117 0.014 0.000 1.008 86 I CA -0.331 60.979 61.300 0.016 0.000 1.226 86 I CB 1.512 39.510 38.000 -0.003 0.000 1.371 86 I HN 0.488 nan 8.210 nan 0.000 0.468 87 D N 7.339 127.752 120.400 0.022 0.000 2.402 87 D HA 0.121 4.761 4.640 0.000 0.000 0.235 87 D C 1.023 177.343 176.300 0.033 0.000 1.226 87 D CA 0.015 54.032 54.000 0.028 0.000 0.918 87 D CB 0.905 41.722 40.800 0.027 0.000 1.043 87 D HN 0.532 nan 8.370 nan 0.000 0.506 88 L N 3.627 124.877 121.223 0.045 0.000 2.017 88 L HA -0.155 4.185 4.340 0.000 0.000 0.208 88 L C 2.700 179.604 176.870 0.058 0.000 1.073 88 L CA 0.818 55.696 54.840 0.063 0.000 0.745 88 L CB -0.364 41.761 42.059 0.110 0.000 0.894 88 L HN 0.350 nan 8.230 nan 0.000 0.432 89 K N 0.820 121.256 120.400 0.059 0.000 2.020 89 K HA -0.254 4.066 4.320 0.000 0.000 0.212 89 K C 2.312 178.932 176.600 0.035 0.000 1.050 89 K CA 2.365 58.681 56.287 0.049 0.000 0.929 89 K CB -0.117 32.413 32.500 0.050 0.000 0.714 89 K HN 0.365 nan 8.250 nan 0.000 0.443 90 R N 0.242 120.760 120.500 0.030 0.000 2.090 90 R HA -0.031 4.309 4.340 0.000 0.000 0.228 90 R C 2.314 178.625 176.300 0.018 0.000 1.110 90 R CA 1.041 57.154 56.100 0.022 0.000 0.973 90 R CB -0.489 29.822 30.300 0.019 0.000 0.869 90 R HN 0.091 nan 8.270 nan 0.000 0.440 91 L N 1.534 122.769 121.223 0.020 0.000 2.240 91 L HA 0.017 4.357 4.340 0.000 0.000 0.211 91 L C 2.055 178.932 176.870 0.012 0.000 1.106 91 L CA 1.251 56.099 54.840 0.014 0.000 0.793 91 L CB -0.081 41.986 42.059 0.014 0.000 0.927 91 L HN 0.414 nan 8.230 nan 0.000 0.446 92 S N -0.952 114.760 115.700 0.019 0.000 2.575 92 S HA 0.216 4.686 4.470 0.000 0.000 0.215 92 S C 1.344 175.950 174.600 0.010 0.000 0.966 92 S CA 0.234 58.442 58.200 0.014 0.000 0.911 92 S CB 0.349 63.563 63.200 0.025 0.000 0.780 92 S HN 0.460 nan 8.310 nan 0.000 0.514 93 G N 0.358 109.164 108.800 0.011 0.000 2.171 93 G HA2 0.184 4.144 3.960 0.000 0.000 0.238 93 G HA3 0.184 4.144 3.960 0.000 0.000 0.238 93 G C 0.891 175.798 174.900 0.012 0.000 1.039 93 G CA 0.106 45.212 45.100 0.009 0.000 0.759 93 G HN 1.825 nan 8.290 nan 0.000 0.501 94 G N -1.581 107.230 108.800 0.018 0.000 2.179 94 G HA2 -0.180 3.781 3.960 0.000 0.000 0.220 94 G HA3 -0.180 3.781 3.960 0.000 0.000 0.220 94 G C 0.353 175.268 174.900 0.025 0.000 0.990 94 G CA 0.677 45.789 45.100 0.020 0.000 0.646 94 G HN 0.951 nan 8.290 nan 0.000 0.517 95 K N 1.002 121.420 120.400 0.029 0.000 2.118 95 K HA 0.635 4.955 4.320 0.000 0.000 0.264 95 K C 0.574 177.212 176.600 0.062 0.000 1.000 95 K CA 0.408 56.717 56.287 0.037 0.000 0.929 95 K CB 1.303 33.820 32.500 0.029 0.000 1.021 95 K HN 0.418 nan 8.250 nan 0.000 0.463 96 T N -2.946 111.651 114.554 0.072 0.000 2.716 96 T HA 0.616 4.966 4.350 0.000 0.000 0.286 96 T C -0.294 174.476 174.700 0.117 0.000 1.052 96 T CA -0.916 61.249 62.100 0.108 0.000 1.024 96 T CB 1.116 70.044 68.868 0.100 0.000 1.349 96 T HN 0.403 nan 8.240 nan 0.000 0.525 97 V N -2.271 117.734 119.914 0.152 0.000 3.001 97 V HA 0.903 5.023 4.120 0.000 0.000 0.314 97 V C -0.677 175.472 176.094 0.092 0.000 1.099 97 V CA -0.734 61.643 62.300 0.129 0.000 0.989 97 V CB 1.644 33.577 31.823 0.183 0.000 1.040 97 V HN 1.092 nan 8.190 nan 0.000 0.434 98 T N 2.052 116.637 114.554 0.052 0.000 2.807 98 T HA 0.594 4.944 4.350 0.000 0.000 0.279 98 T C -0.544 174.158 174.700 0.004 0.000 0.993 98 T CA -0.323 61.796 62.100 0.031 0.000 0.970 98 T CB 1.550 70.443 68.868 0.042 0.000 0.950 98 T HN 0.720 nan 8.240 nan 0.000 0.441 99 V N 4.909 124.787 119.914 -0.060 0.000 2.348 99 V HA 0.442 4.562 4.120 0.000 0.000 0.270 99 V C -1.031 175.151 176.094 0.146 0.000 1.037 99 V CA -0.488 61.788 62.300 -0.040 0.000 0.872 99 V CB 0.017 31.708 31.823 -0.219 0.000 1.002 99 V HN 0.809 nan 8.190 nan 0.000 0.464 100 Y N 3.551 123.841 120.300 -0.016 0.000 2.358 100 Y HA 0.615 5.165 4.550 0.000 0.000 0.324 100 Y C 0.483 176.390 175.900 0.012 0.000 1.123 100 Y CA -0.832 57.270 58.100 0.003 0.000 1.067 100 Y CB 1.576 40.041 38.460 0.008 0.000 1.230 100 Y HN 0.715 nan 8.280 nan 0.000 0.429 101 G N 3.889 112.477 108.800 -0.353 0.000 2.484 101 G HA2 0.038 3.998 3.960 0.000 0.000 0.235 101 G HA3 0.038 3.998 3.960 0.000 0.000 0.235 101 G C 0.579 175.326 174.900 -0.255 0.000 1.282 101 G CA 0.066 45.016 45.100 -0.250 0.000 0.857 101 G HN 0.914 nan 8.290 nan 0.000 0.571 102 Q N 0.690 120.425 119.800 -0.108 0.000 2.096 102 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 102 Q C 2.506 178.458 176.000 -0.079 0.000 0.982 102 Q CA 2.155 57.923 55.803 -0.059 0.000 0.850 102 Q CB -0.231 28.503 28.738 -0.008 0.000 0.901 102 Q HN 0.663 nan 8.270 nan 0.000 0.422 103 T N 0.662 115.162 114.554 -0.089 0.000 2.720 103 T HA -0.168 4.182 4.350 0.000 0.000 0.268 103 T C 1.412 176.046 174.700 -0.110 0.000 1.037 103 T CA 1.573 63.628 62.100 -0.074 0.000 1.144 103 T CB -0.206 68.622 68.868 -0.067 0.000 0.864 103 T HN 0.319 nan 8.240 nan 0.000 0.444 104 E N 0.619 120.681 120.200 -0.231 0.000 2.047 104 E HA -0.029 4.321 4.350 0.000 0.000 0.191 104 E C 2.425 178.926 176.600 -0.165 0.000 0.987 104 E CA 0.491 56.704 56.400 -0.313 0.000 0.799 104 E CB -0.797 28.417 29.700 -0.811 0.000 0.752 104 E HN 0.254 nan 8.360 nan 0.000 0.449 105 V N 0.803 120.619 119.914 -0.163 0.000 2.287 105 V HA -0.292 3.828 4.120 0.000 0.000 0.248 105 V C 2.148 178.271 176.094 0.048 0.000 1.053 105 V CA 2.245 64.585 62.300 0.066 0.000 1.027 105 V CB -0.904 30.960 31.823 0.067 0.000 0.646 105 V HN 0.332 nan 8.190 nan 0.000 0.447 106 T N -0.415 114.144 114.554 0.008 0.000 2.674 106 T HA -0.247 4.104 4.350 0.000 0.000 0.265 106 T C 2.038 176.757 174.700 0.030 0.000 1.039 106 T CA 1.853 63.967 62.100 0.023 0.000 1.150 106 T CB -0.300 68.579 68.868 0.019 0.000 0.864 106 T HN 0.380 nan 8.240 nan 0.000 0.427 107 R N 0.911 121.422 120.500 0.017 0.000 2.096 107 R HA -0.177 4.163 4.340 0.000 0.000 0.240 107 R C 1.965 178.289 176.300 0.040 0.000 1.139 107 R CA 2.136 58.249 56.100 0.021 0.000 0.952 107 R CB -0.377 29.928 30.300 0.009 0.000 0.854 107 R HN 0.307 nan 8.270 nan 0.000 0.436 108 D N 0.432 120.869 120.400 0.062 0.000 2.123 108 D HA -0.179 4.461 4.640 0.000 0.000 0.196 108 D C 1.979 178.310 176.300 0.051 0.000 0.992 108 D CA 1.182 55.227 54.000 0.075 0.000 0.833 108 D CB -0.201 40.676 40.800 0.128 0.000 0.954 108 D HN 0.294 nan 8.370 nan 0.000 0.455 109 L N -0.308 120.944 121.223 0.048 0.000 2.072 109 L HA -0.068 4.272 4.340 0.000 0.000 0.205 109 L C 2.516 179.403 176.870 0.027 0.000 1.079 109 L CA 0.683 55.542 54.840 0.032 0.000 0.752 109 L CB -0.232 41.846 42.059 0.032 0.000 0.906 109 L HN 0.007 nan 8.230 nan 0.000 0.436 110 M N -0.702 118.923 119.600 0.041 0.000 2.159 110 M HA -0.189 4.291 4.480 0.000 0.000 0.263 110 M C 2.202 178.522 176.300 0.033 0.000 1.063 110 M CA 1.602 56.934 55.300 0.054 0.000 1.110 110 M CB -0.254 32.388 32.600 0.069 0.000 1.374 110 M HN 0.228 nan 8.290 nan 0.000 0.411 111 E N 0.450 120.664 120.200 0.025 0.000 2.047 111 E HA -0.133 4.217 4.350 0.000 0.000 0.191 111 E C 2.190 178.793 176.600 0.006 0.000 0.987 111 E CA 1.448 57.858 56.400 0.016 0.000 0.799 111 E CB -0.443 29.267 29.700 0.018 0.000 0.752 111 E HN 0.524 nan 8.360 nan 0.000 0.449 112 A N 2.230 125.054 122.820 0.005 0.000 1.883 112 A HA -0.229 4.091 4.320 0.000 0.000 0.217 112 A C 2.280 179.843 177.584 -0.033 0.000 1.186 112 A CA 1.833 53.867 52.037 -0.007 0.000 0.624 112 A CB -0.628 18.372 19.000 -0.001 0.000 0.822 112 A HN 0.134 nan 8.150 nan 0.000 0.444 113 R N -0.521 119.955 120.500 -0.039 0.000 2.073 113 R HA -0.204 4.136 4.340 0.000 0.000 0.234 113 R C 2.246 178.499 176.300 -0.079 0.000 1.134 113 R CA 1.897 57.948 56.100 -0.082 0.000 0.952 113 R CB -0.273 29.991 30.300 -0.059 0.000 0.850 113 R HN 0.519 nan 8.270 nan 0.000 0.433 114 E N 0.760 120.943 120.200 -0.028 0.000 2.070 114 E HA -0.189 4.161 4.350 0.000 0.000 0.197 114 E C 1.648 178.235 176.600 -0.023 0.000 1.004 114 E CA 2.058 58.452 56.400 -0.010 0.000 0.805 114 E CB -0.440 29.268 29.700 0.013 0.000 0.744 114 E HN 0.417 nan 8.360 nan 0.000 0.451 115 A N 0.105 122.912 122.820 -0.022 0.000 1.865 115 A HA -0.228 4.092 4.320 0.000 0.000 0.217 115 A C 2.687 180.256 177.584 -0.026 0.000 1.191 115 A CA 1.722 53.750 52.037 -0.015 0.000 0.623 115 A CB -1.199 17.797 19.000 -0.007 0.000 0.826 115 A HN 0.514 nan 8.150 nan 0.000 0.444 116 C N -1.519 117.744 119.300 -0.061 0.000 2.419 116 C HA 0.272 4.732 4.460 0.000 0.000 0.283 116 C C 2.081 177.008 174.990 -0.105 0.000 1.373 116 C CA 0.679 59.642 59.018 -0.092 0.000 1.781 116 C CB -1.453 26.136 27.740 -0.253 0.000 1.886 116 C HN 1.223 nan 8.230 nan 0.000 0.520 117 G N 0.111 108.849 108.800 -0.103 0.000 2.176 117 G HA2 -0.047 3.913 3.960 0.000 0.000 0.252 117 G HA3 -0.047 3.913 3.960 0.000 0.000 0.252 117 G C 0.076 174.925 174.900 -0.086 0.000 1.024 117 G CA 0.300 45.363 45.100 -0.061 0.000 0.755 117 G HN 0.975 nan 8.290 nan 0.000 0.507 118 A N -0.046 122.648 122.820 -0.210 0.000 2.407 118 A HA 0.683 5.003 4.320 0.000 0.000 0.248 118 A C 0.971 178.504 177.584 -0.086 0.000 1.082 118 A CA 0.886 52.809 52.037 -0.190 0.000 0.785 118 A CB 0.325 19.064 19.000 -0.436 0.000 1.020 118 A HN 0.939 nan 8.150 nan 0.000 0.489 119 T N 2.376 116.904 114.554 -0.044 0.000 2.870 119 T HA 0.448 4.798 4.350 0.000 0.000 0.300 119 T C 0.008 174.663 174.700 -0.074 0.000 0.989 119 T CA 0.464 62.542 62.100 -0.036 0.000 1.139 119 T CB 0.166 69.025 68.868 -0.015 0.000 0.920 119 T HN 0.641 nan 8.240 nan 0.000 0.537 120 T N 2.458 116.964 114.554 -0.080 0.000 2.991 120 T HA 0.418 4.768 4.350 0.000 0.000 0.303 120 T C -0.483 174.115 174.700 -0.170 0.000 1.015 120 T CA -0.677 61.318 62.100 -0.176 0.000 1.007 120 T CB 1.305 70.054 68.868 -0.199 0.000 1.034 120 T HN 0.357 nan 8.240 nan 0.000 0.446 121 V N 4.187 123.946 119.914 -0.259 0.000 2.294 121 V HA 0.378 4.498 4.120 0.000 0.000 0.272 121 V C -0.720 175.224 176.094 -0.251 0.000 1.027 121 V CA -0.924 61.270 62.300 -0.178 0.000 0.823 121 V CB -0.411 31.304 31.823 -0.180 0.000 1.030 121 V HN 0.780 nan 8.190 nan 0.000 0.457 122 Y N 2.154 122.438 120.300 -0.026 0.000 2.298 122 Y HA 0.247 4.797 4.550 0.000 0.000 0.329 122 Y C 1.374 177.279 175.900 0.008 0.000 1.293 122 Y CA -0.187 57.905 58.100 -0.013 0.000 1.388 122 Y CB 0.488 38.948 38.460 0.001 0.000 1.309 122 Y HN 0.647 nan 8.280 nan 0.000 0.544 123 Q N -0.685 119.231 119.800 0.193 0.000 2.435 123 Q HA -0.241 4.099 4.340 0.000 0.000 0.286 123 Q C -0.536 175.525 176.000 0.102 0.000 1.229 123 Q CA 0.365 56.244 55.803 0.127 0.000 0.884 123 Q CB -1.409 27.405 28.738 0.128 0.000 1.245 123 Q HN 0.627 nan 8.270 nan 0.000 0.488 124 A N 0.272 123.125 122.820 0.056 0.000 2.410 124 A HA 0.618 4.938 4.320 0.000 0.000 0.292 124 A C 0.449 178.090 177.584 0.096 0.000 1.232 124 A CA 0.496 52.580 52.037 0.078 0.000 0.893 124 A CB 0.386 19.303 19.000 -0.139 0.000 1.131 124 A HN 0.483 nan 8.150 nan 0.000 0.530 125 A N 2.362 125.268 122.820 0.145 0.000 2.294 125 A HA 0.715 5.035 4.320 0.000 0.000 0.330 125 A C 0.507 178.161 177.584 0.117 0.000 1.133 125 A CA -0.389 51.708 52.037 0.100 0.000 0.836 125 A CB 0.207 19.257 19.000 0.083 0.000 1.190 125 A HN 1.025 nan 8.150 nan 0.000 0.492 126 E N -0.634 119.611 120.200 0.075 0.000 2.389 126 E HA -0.131 4.219 4.350 0.000 0.000 0.243 126 E C -0.270 176.388 176.600 0.096 0.000 1.154 126 E CA 0.779 57.221 56.400 0.070 0.000 0.723 126 E CB -1.984 27.758 29.700 0.070 0.000 1.261 126 E HN 0.530 nan 8.360 nan 0.000 0.390 127 V N 1.028 120.992 119.914 0.083 0.000 2.673 127 V HA 0.130 4.250 4.120 0.000 0.000 0.303 127 V C 0.873 176.980 176.094 0.023 0.000 1.046 127 V CA 0.543 62.897 62.300 0.091 0.000 1.126 127 V CB 0.881 32.720 31.823 0.027 0.000 0.934 127 V HN 0.158 nan 8.190 nan 0.000 0.487 128 R N 4.458 124.961 120.500 0.005 0.000 2.673 128 R HA 0.601 4.941 4.340 0.000 0.000 0.281 128 R C -1.243 174.835 176.300 -0.369 0.000 0.991 128 R CA -0.745 55.250 56.100 -0.175 0.000 0.896 128 R CB 1.922 32.112 30.300 -0.184 0.000 1.201 128 R HN 0.555 nan 8.270 nan 0.000 0.457 129 L N 3.751 124.673 121.223 -0.502 0.000 2.307 129 L HA 0.548 4.889 4.340 0.000 0.000 0.284 129 L C -0.048 176.375 176.870 -0.746 0.000 1.023 129 L CA -0.669 53.895 54.840 -0.460 0.000 0.810 129 L CB 1.251 43.179 42.059 -0.219 0.000 1.231 129 L HN 0.405 nan 8.230 nan 0.000 0.423 130 H N 2.097 120.944 119.070 -0.372 0.000 2.768 130 H HA 0.194 4.750 4.556 0.000 0.000 0.371 130 H C -0.900 174.200 175.328 -0.381 0.000 1.151 130 H CA -0.771 54.976 56.048 -0.500 0.000 1.165 130 H CB 2.203 31.239 29.762 -1.208 0.000 1.722 130 H HN 0.579 nan 8.280 nan 0.000 0.543 131 D N 1.897 122.256 120.400 -0.068 0.000 2.737 131 D HA -0.168 4.472 4.640 0.000 0.000 0.238 131 D C 1.396 177.681 176.300 -0.025 0.000 1.157 131 D CA 0.410 54.408 54.000 -0.002 0.000 0.694 131 D CB -1.095 39.757 40.800 0.086 0.000 1.021 131 D HN 0.506 nan 8.370 nan 0.000 0.420 132 L N -0.376 120.822 121.223 -0.041 0.000 2.079 132 L HA -0.225 4.115 4.340 0.000 0.000 0.210 132 L C 2.389 179.176 176.870 -0.138 0.000 1.081 132 L CA 1.367 56.165 54.840 -0.071 0.000 0.752 132 L CB -0.413 41.645 42.059 -0.002 0.000 0.896 132 L HN 0.267 nan 8.230 nan 0.000 0.433 133 Q N -0.014 119.704 119.800 -0.136 0.000 2.424 133 Q HA 0.117 4.458 4.340 0.000 0.000 0.204 133 Q C 1.311 177.266 176.000 -0.076 0.000 0.933 133 Q CA 0.282 55.995 55.803 -0.149 0.000 0.929 133 Q CB 0.164 28.804 28.738 -0.164 0.000 1.037 133 Q HN 0.498 nan 8.270 nan 0.000 0.511 134 G N 1.015 109.791 108.800 -0.041 0.000 2.570 134 G HA2 -0.058 3.903 3.960 0.000 0.000 0.276 134 G HA3 -0.058 3.903 3.960 0.000 0.000 0.276 134 G C 0.157 175.037 174.900 -0.033 0.000 1.346 134 G CA -0.272 44.818 45.100 -0.018 0.000 1.034 134 G HN 0.082 nan 8.290 nan 0.000 0.512 135 E N -0.977 119.208 120.200 -0.025 0.000 2.250 135 E HA 0.080 4.430 4.350 0.000 0.000 0.192 135 E C 0.723 177.293 176.600 -0.050 0.000 0.986 135 E CA 0.479 56.854 56.400 -0.042 0.000 0.849 135 E CB 0.224 29.910 29.700 -0.024 0.000 0.797 135 E HN 0.318 nan 8.360 nan 0.000 0.482 136 R N 1.009 121.505 120.500 -0.007 0.000 2.629 136 R HA 0.246 4.586 4.340 0.000 0.000 0.275 136 R C -2.596 173.772 176.300 0.113 0.000 1.719 136 R CA -1.479 54.639 56.100 0.029 0.000 1.472 136 R CB 1.273 31.595 30.300 0.036 0.000 1.237 136 R HN 0.020 nan 8.270 nan 0.000 0.589 137 P HA 0.100 nan 4.420 nan 0.000 0.274 137 P C -1.186 176.245 177.300 0.218 0.000 1.246 137 P CA -0.137 63.021 63.100 0.096 0.000 0.795 137 P CB 0.626 32.335 31.700 0.015 0.000 1.006 138 Y N -2.108 118.254 120.300 0.103 0.000 2.625 138 Y HA 0.702 5.252 4.550 0.000 0.000 0.338 138 Y C -1.608 174.425 175.900 0.222 0.000 1.123 138 Y CA -1.484 56.694 58.100 0.131 0.000 1.046 138 Y CB 0.590 39.104 38.460 0.091 0.000 1.299 138 Y HN 0.092 nan 8.280 nan 0.000 0.464 139 V N 1.719 121.837 119.914 0.340 0.000 2.604 139 V HA 0.701 4.822 4.120 0.000 0.000 0.305 139 V C -0.404 175.973 176.094 0.472 0.000 1.043 139 V CA -0.325 62.151 62.300 0.293 0.000 0.888 139 V CB 1.839 33.778 31.823 0.194 0.000 0.995 139 V HN 1.023 nan 8.190 nan 0.000 0.429 140 T N 1.698 116.526 114.554 0.457 0.000 2.855 140 T HA 0.905 5.255 4.350 0.000 0.000 0.281 140 T C -0.836 174.101 174.700 0.395 0.000 1.007 140 T CA -0.522 61.802 62.100 0.373 0.000 1.009 140 T CB 1.676 70.738 68.868 0.323 0.000 0.983 140 T HN 0.784 nan 8.240 nan 0.000 0.455 141 F N -1.292 118.714 119.950 0.092 0.000 2.686 141 F HA 0.782 5.309 4.527 0.000 0.000 0.311 141 F C -1.107 174.721 175.800 0.047 0.000 1.128 141 F CA -1.359 56.673 58.000 0.053 0.000 0.946 141 F CB 1.211 40.231 39.000 0.034 0.000 1.336 141 F HN 0.576 nan 8.300 nan 0.000 0.457 142 E N 1.137 121.427 120.200 0.149 0.000 2.171 142 E HA 0.427 4.777 4.350 0.000 0.000 0.271 142 E C -1.213 175.469 176.600 0.136 0.000 0.916 142 E CA -1.041 55.382 56.400 0.038 0.000 0.774 142 E CB 2.421 32.150 29.700 0.048 0.000 1.128 142 E HN 0.608 nan 8.360 nan 0.000 0.403 143 R N 4.216 124.758 120.500 0.071 0.000 2.358 143 R HA 0.104 4.444 4.340 0.000 0.000 0.309 143 R C -0.277 176.060 176.300 0.063 0.000 1.026 143 R CA 0.124 56.300 56.100 0.128 0.000 0.909 143 R CB 0.232 30.643 30.300 0.185 0.000 1.153 143 R HN 0.841 nan 8.270 nan 0.000 0.515 144 D N 2.475 122.914 120.400 0.065 0.000 4.935 144 D HA -0.187 4.453 4.640 0.000 0.000 0.137 144 D C -0.044 176.275 176.300 0.032 0.000 0.643 144 D CA 1.734 55.760 54.000 0.043 0.000 1.173 144 D CB -1.329 39.491 40.800 0.032 0.000 0.754 144 D HN 0.677 nan 8.370 nan 0.000 0.574 145 G N 1.483 110.293 108.800 0.017 0.000 4.773 145 G HA2 0.386 4.346 3.960 0.000 0.000 0.269 145 G HA3 0.386 4.346 3.960 0.000 0.000 0.269 145 G C -0.421 174.473 174.900 -0.009 0.000 0.992 145 G CA 0.626 45.731 45.100 0.008 0.000 0.775 145 G HN 0.553 nan 8.290 nan 0.000 0.471 146 E N 0.667 120.855 120.200 -0.020 0.000 2.145 146 E HA 0.457 4.807 4.350 0.000 0.000 0.270 146 E C -0.670 175.870 176.600 -0.100 0.000 0.906 146 E CA -1.049 55.321 56.400 -0.050 0.000 0.761 146 E CB 1.657 31.330 29.700 -0.045 0.000 1.116 146 E HN 0.064 nan 8.360 nan 0.000 0.408 147 R N 6.437 126.871 120.500 -0.109 0.000 2.207 147 R HA 0.306 4.646 4.340 0.000 0.000 0.334 147 R C -1.089 175.069 176.300 -0.238 0.000 1.013 147 R CA -0.392 55.606 56.100 -0.171 0.000 0.858 147 R CB 0.213 30.455 30.300 -0.096 0.000 1.094 147 R HN 0.659 nan 8.270 nan 0.000 0.457 148 L N 3.846 124.789 121.223 -0.468 0.000 2.375 148 L HA 0.594 4.934 4.340 0.000 0.000 0.268 148 L C 0.540 177.149 176.870 -0.435 0.000 1.058 148 L CA -1.039 53.492 54.840 -0.515 0.000 0.803 148 L CB 1.164 42.781 42.059 -0.737 0.000 1.212 148 L HN 0.530 nan 8.230 nan 0.000 0.451 149 R N 1.973 122.365 120.500 -0.180 0.000 2.534 149 R HA 0.620 4.960 4.340 0.000 0.000 0.301 149 R C -1.777 174.611 176.300 0.146 0.000 0.961 149 R CA -0.731 55.386 56.100 0.029 0.000 0.871 149 R CB 1.848 32.130 30.300 -0.030 0.000 1.170 149 R HN 0.526 nan 8.270 nan 0.000 0.446 150 L N 4.103 125.513 121.223 0.311 0.000 2.305 150 L HA 0.450 4.790 4.340 0.000 0.000 0.284 150 L C -1.200 175.814 176.870 0.239 0.000 1.013 150 L CA -0.242 54.766 54.840 0.280 0.000 0.819 150 L CB 1.633 43.900 42.059 0.346 0.000 1.227 150 L HN 0.661 nan 8.230 nan 0.000 0.417 151 D N 4.674 125.167 120.400 0.156 0.000 2.210 151 D HA 0.570 5.210 4.640 0.000 0.000 0.249 151 D C -0.418 175.951 176.300 0.114 0.000 1.062 151 D CA 0.099 54.182 54.000 0.137 0.000 0.891 151 D CB 1.628 42.464 40.800 0.060 0.000 1.186 151 D HN 0.830 nan 8.370 nan 0.000 0.432 152 C N -0.411 118.952 119.300 0.106 0.000 3.314 152 C HA 0.399 4.859 4.460 0.000 0.000 0.344 152 C C 0.406 175.409 174.990 0.021 0.000 1.461 152 C CA -0.667 58.398 59.018 0.079 0.000 1.249 152 C CB 1.347 29.148 27.740 0.101 0.000 1.632 152 C HN 0.486 nan 8.230 nan 0.000 0.452 153 D N -0.675 119.713 120.400 -0.020 0.000 2.323 153 D HA 0.229 4.869 4.640 0.000 0.000 0.218 153 D C -0.471 175.495 176.300 -0.557 0.000 0.973 153 D CA 1.551 55.382 54.000 -0.282 0.000 0.890 153 D CB 0.135 40.791 40.800 -0.240 0.000 1.011 153 D HN 0.691 nan 8.370 nan 0.000 0.499 154 Y N -0.532 119.865 120.300 0.162 0.000 2.544 154 Y HA 0.478 5.028 4.550 0.000 0.000 0.342 154 Y C -0.444 175.545 175.900 0.149 0.000 1.062 154 Y CA -0.966 57.243 58.100 0.181 0.000 1.023 154 Y CB 1.850 40.466 38.460 0.260 0.000 1.308 154 Y HN -0.340 nan 8.280 nan 0.000 0.457 155 I N 2.321 123.074 120.570 0.305 0.000 2.378 155 I HA 0.704 4.874 4.170 0.000 0.000 0.291 155 I C -0.408 175.834 176.117 0.208 0.000 0.992 155 I CA -0.999 60.410 61.300 0.183 0.000 1.154 155 I CB 1.732 39.781 38.000 0.082 0.000 1.315 155 I HN 0.736 nan 8.210 nan 0.000 0.448 156 A N 4.624 127.531 122.820 0.145 0.000 2.249 156 A HA 0.670 4.990 4.320 0.000 0.000 0.314 156 A C 0.356 177.976 177.584 0.061 0.000 1.290 156 A CA -0.510 51.596 52.037 0.115 0.000 0.893 156 A CB 0.502 19.542 19.000 0.066 0.000 1.165 156 A HN 0.881 nan 8.150 nan 0.000 0.530 157 G N 0.933 109.768 108.800 0.058 0.000 2.530 157 G HA2 0.415 4.375 3.960 0.000 0.000 0.313 157 G HA3 0.415 4.375 3.960 0.000 0.000 0.313 157 G C 0.029 174.937 174.900 0.012 0.000 0.971 157 G CA -0.164 44.947 45.100 0.018 0.000 1.237 157 G HN 0.744 nan 8.290 nan 0.000 0.446 158 C N 2.723 122.019 119.300 -0.006 0.000 2.660 158 C HA 0.198 4.658 4.460 0.000 0.000 0.265 158 C C 0.884 175.857 174.990 -0.029 0.000 1.573 158 C CA -0.954 58.057 59.018 -0.012 0.000 1.751 158 C CB -0.509 27.228 27.740 -0.005 0.000 3.033 158 C HN 0.817 nan 8.230 nan 0.000 0.511 159 D N -0.016 120.362 120.400 -0.036 0.000 2.395 159 D HA 0.337 4.977 4.640 0.000 0.000 0.226 159 D C 1.094 177.371 176.300 -0.038 0.000 1.146 159 D CA 0.493 54.467 54.000 -0.044 0.000 0.830 159 D CB -0.206 40.562 40.800 -0.052 0.000 0.958 159 D HN 0.487 nan 8.370 nan 0.000 0.501 160 G N 0.448 109.228 108.800 -0.034 0.000 2.749 160 G HA2 -0.369 3.591 3.960 0.000 0.000 0.242 160 G HA3 -0.369 3.591 3.960 0.000 0.000 0.242 160 G C 0.392 175.265 174.900 -0.045 0.000 1.364 160 G CA -0.179 44.911 45.100 -0.017 0.000 0.888 160 G HN 0.156 nan 8.290 nan 0.000 0.566 161 F N 0.614 120.424 119.950 -0.233 0.000 2.087 161 F HA -0.149 4.378 4.527 0.000 0.000 0.299 161 F C 2.440 177.950 175.800 -0.483 0.000 1.100 161 F CA 2.949 60.679 58.000 -0.450 0.000 1.226 161 F CB -0.307 38.321 39.000 -0.620 0.000 0.983 161 F HN 0.517 nan 8.300 nan 0.000 0.479 162 H N -0.817 118.130 119.070 -0.204 0.000 2.519 162 H HA 0.305 4.861 4.556 0.000 0.000 0.289 162 H C 1.161 176.383 175.328 -0.178 0.000 1.040 162 H CA -0.028 55.881 56.048 -0.233 0.000 1.165 162 H CB -0.577 29.131 29.762 -0.090 0.000 1.462 162 H HN 0.241 nan 8.280 nan 0.000 0.555 163 G N 0.125 108.867 108.800 -0.097 0.000 2.616 163 G HA2 0.100 4.060 3.960 0.000 0.000 0.268 163 G HA3 0.100 4.060 3.960 0.000 0.000 0.268 163 G C 0.828 175.673 174.900 -0.092 0.000 1.213 163 G CA -0.391 44.665 45.100 -0.073 0.000 0.926 163 G HN 0.320 nan 8.290 nan 0.000 0.523 164 I N -0.411 120.114 120.570 -0.074 0.000 2.876 164 I HA -0.005 4.165 4.170 0.000 0.000 0.264 164 I C 2.653 178.721 176.117 -0.082 0.000 1.204 164 I CA 1.074 62.328 61.300 -0.077 0.000 1.485 164 I CB -0.078 37.883 38.000 -0.065 0.000 1.103 164 I HN 0.380 nan 8.210 nan 0.000 0.446 165 S N 0.769 116.425 115.700 -0.073 0.000 2.365 165 S HA -0.275 4.196 4.470 0.000 0.000 0.221 165 S C 2.175 176.737 174.600 -0.063 0.000 1.037 165 S CA 1.878 60.042 58.200 -0.060 0.000 1.060 165 S CB -0.433 62.745 63.200 -0.038 0.000 0.974 165 S HN 0.478 nan 8.310 nan 0.000 0.427 166 R N 0.906 121.365 120.500 -0.068 0.000 2.105 166 R HA -0.138 4.202 4.340 0.000 0.000 0.239 166 R C 2.358 178.611 176.300 -0.079 0.000 1.135 166 R CA 1.621 57.685 56.100 -0.060 0.000 0.967 166 R CB -0.237 30.027 30.300 -0.060 0.000 0.861 166 R HN 0.504 nan 8.270 nan 0.000 0.442 167 Q N -0.691 119.051 119.800 -0.097 0.000 2.226 167 Q HA -0.066 4.274 4.340 0.000 0.000 0.204 167 Q C 1.715 177.659 176.000 -0.093 0.000 0.975 167 Q CA 1.556 57.302 55.803 -0.095 0.000 0.866 167 Q CB 0.240 28.921 28.738 -0.094 0.000 0.915 167 Q HN 0.274 nan 8.270 nan 0.000 0.440 168 S N 0.182 115.825 115.700 -0.095 0.000 2.562 168 S HA 0.108 4.578 4.470 0.000 0.000 0.221 168 S C 0.696 175.226 174.600 -0.116 0.000 0.975 168 S CA 0.192 58.332 58.200 -0.100 0.000 0.918 168 S CB 0.180 63.318 63.200 -0.102 0.000 0.772 168 S HN 0.224 nan 8.310 nan 0.000 0.531 169 I N 2.941 123.422 120.570 -0.148 0.000 2.396 169 I HA 0.241 4.411 4.170 0.000 0.000 0.292 169 I C -2.466 173.488 176.117 -0.271 0.000 0.999 169 I CA -2.740 58.385 61.300 -0.292 0.000 1.310 169 I CB 0.866 38.718 38.000 -0.246 0.000 1.404 169 I HN -0.150 nan 8.210 nan 0.000 0.496 170 P HA -0.051 nan 4.420 nan 0.000 0.258 170 P C 0.474 177.680 177.300 -0.158 0.000 1.187 170 P CA 0.141 63.123 63.100 -0.196 0.000 0.767 170 P CB 0.665 32.260 31.700 -0.174 0.000 0.770 171 A N 4.544 127.301 122.820 -0.106 0.000 1.958 171 A HA -0.277 4.043 4.320 0.000 0.000 0.221 171 A C 1.839 179.378 177.584 -0.075 0.000 1.178 171 A CA 1.736 53.724 52.037 -0.081 0.000 0.642 171 A CB -0.950 18.013 19.000 -0.061 0.000 0.816 171 A HN 0.606 nan 8.150 nan 0.000 0.453 172 E N -1.260 118.898 120.200 -0.071 0.000 2.409 172 E HA -0.125 4.225 4.350 0.000 0.000 0.198 172 E C 2.052 178.617 176.600 -0.057 0.000 1.024 172 E CA 0.619 56.985 56.400 -0.057 0.000 0.861 172 E CB -0.068 29.606 29.700 -0.043 0.000 0.788 172 E HN 0.556 nan 8.360 nan 0.000 0.521 173 R N -0.143 120.308 120.500 -0.081 0.000 2.246 173 R HA 0.144 4.484 4.340 0.000 0.000 0.199 173 R C 0.344 176.619 176.300 -0.042 0.000 0.984 173 R CA 0.211 56.273 56.100 -0.064 0.000 1.015 173 R CB 0.428 30.665 30.300 -0.105 0.000 0.930 173 R HN 0.014 nan 8.270 nan 0.000 0.475 174 L N 1.897 123.087 121.223 -0.055 0.000 2.322 174 L HA 0.346 4.686 4.340 0.000 0.000 0.279 174 L C -0.553 176.278 176.870 -0.065 0.000 1.036 174 L CA -0.744 54.074 54.840 -0.037 0.000 0.807 174 L CB 1.802 43.839 42.059 -0.038 0.000 1.226 174 L HN 0.044 nan 8.230 nan 0.000 0.433 175 K N 2.688 123.053 120.400 -0.059 0.000 2.235 175 K HA 0.595 4.915 4.320 0.000 0.000 0.266 175 K C -1.082 175.347 176.600 -0.284 0.000 0.980 175 K CA -0.742 55.425 56.287 -0.200 0.000 0.849 175 K CB 2.091 34.454 32.500 -0.228 0.000 1.098 175 K HN 0.181 nan 8.250 nan 0.000 0.445 176 V N 3.761 123.433 119.914 -0.403 0.000 2.472 176 V HA 0.433 4.553 4.120 0.000 0.000 0.290 176 V C -0.987 174.783 176.094 -0.540 0.000 1.037 176 V CA -0.741 61.331 62.300 -0.379 0.000 0.908 176 V CB 0.356 32.061 31.823 -0.197 0.000 0.985 176 V HN 0.572 nan 8.190 nan 0.000 0.454 177 F N 2.684 122.522 119.950 -0.187 0.000 2.499 177 F HA 0.693 5.220 4.527 0.000 0.000 0.333 177 F C -0.006 175.728 175.800 -0.109 0.000 1.138 177 F CA -0.748 57.222 58.000 -0.050 0.000 0.945 177 F CB 1.482 40.588 39.000 0.176 0.000 1.181 177 F HN 0.496 nan 8.300 nan 0.000 0.435 178 E N 2.691 122.960 120.200 0.116 0.000 2.314 178 E HA 0.562 4.912 4.350 0.000 0.000 0.272 178 E C -1.392 175.247 176.600 0.066 0.000 0.884 178 E CA -0.914 55.570 56.400 0.141 0.000 0.753 178 E CB 1.993 31.818 29.700 0.208 0.000 1.213 178 E HN 0.556 nan 8.360 nan 0.000 0.432 179 R N 3.377 123.887 120.500 0.017 0.000 2.532 179 R HA 0.420 4.760 4.340 0.000 0.000 0.297 179 R C -1.730 174.413 176.300 -0.262 0.000 0.984 179 R CA -0.657 55.349 56.100 -0.157 0.000 0.884 179 R CB 1.913 32.072 30.300 -0.234 0.000 1.182 179 R HN 0.373 nan 8.270 nan 0.000 0.442 180 V N 5.833 125.569 119.914 -0.296 0.000 2.347 180 V HA 0.339 4.459 4.120 0.000 0.000 0.280 180 V C -0.575 175.264 176.094 -0.424 0.000 1.021 180 V CA -0.733 61.414 62.300 -0.254 0.000 0.847 180 V CB 0.942 32.692 31.823 -0.122 0.000 0.990 180 V HN 0.570 nan 8.190 nan 0.000 0.444 181 Y N 6.338 126.473 120.300 -0.275 0.000 2.301 181 Y HA 0.334 4.884 4.550 0.000 0.000 0.328 181 Y C -1.381 174.150 175.900 -0.614 0.000 1.242 181 Y CA -2.207 55.561 58.100 -0.554 0.000 1.323 181 Y CB 0.612 38.529 38.460 -0.905 0.000 1.266 181 Y HN 0.437 nan 8.280 nan 0.000 0.527 182 P HA 0.123 nan 4.420 nan 0.000 0.235 182 P C -1.386 175.822 177.300 -0.154 0.000 1.725 182 P CA 0.284 63.228 63.100 -0.260 0.000 0.894 182 P CB -0.663 31.014 31.700 -0.039 0.000 1.704 183 F N -3.496 116.472 119.950 0.030 0.000 2.769 183 F HA 0.709 5.236 4.527 0.000 0.000 0.313 183 F C -0.615 175.192 175.800 0.011 0.000 1.146 183 F CA -1.594 56.418 58.000 0.020 0.000 0.934 183 F CB 0.225 39.222 39.000 -0.005 0.000 1.283 183 F HN -0.034 nan 8.300 nan 0.000 0.443 184 G N -0.585 108.409 108.800 0.324 0.000 2.714 184 G HA2 0.595 4.555 3.960 0.000 0.000 0.292 184 G HA3 0.595 4.555 3.960 0.000 0.000 0.292 184 G C -2.551 172.607 174.900 0.430 0.000 1.308 184 G CA -0.861 44.377 45.100 0.231 0.000 0.964 184 G HN 0.587 nan 8.290 nan 0.000 0.484 185 W N 0.285 121.636 121.300 0.085 0.000 2.471 185 W HA 0.517 5.177 4.660 0.000 0.000 0.318 185 W C -0.622 175.961 176.519 0.106 0.000 1.034 185 W CA -1.356 56.059 57.345 0.117 0.000 1.224 185 W CB 1.442 30.965 29.460 0.105 0.000 1.335 185 W HN 0.341 nan 8.180 nan 0.000 0.452 186 L N 4.219 125.588 121.223 0.244 0.000 2.278 186 L HA 0.770 5.110 4.340 0.000 0.000 0.287 186 L C 0.376 177.375 176.870 0.215 0.000 1.072 186 L CA 0.161 55.054 54.840 0.088 0.000 0.819 186 L CB 0.257 42.181 42.059 -0.224 0.000 1.176 186 L HN 0.421 nan 8.230 nan 0.000 0.435 187 G N 5.383 114.257 108.800 0.124 0.000 2.389 187 G HA2 0.568 4.528 3.960 0.000 0.000 0.328 187 G HA3 0.568 4.528 3.960 0.000 0.000 0.328 187 G C -1.647 172.982 174.900 -0.453 0.000 1.133 187 G CA -0.618 44.401 45.100 -0.135 0.000 0.891 187 G HN 0.747 nan 8.290 nan 0.000 0.485 188 L N 1.992 122.809 121.223 -0.677 0.000 2.406 188 L HA 0.578 4.918 4.340 0.000 0.000 0.272 188 L C -1.316 175.301 176.870 -0.422 0.000 0.980 188 L CA -0.972 53.423 54.840 -0.743 0.000 0.831 188 L CB 1.880 43.026 42.059 -1.521 0.000 1.253 188 L HN 0.426 nan 8.230 nan 0.000 0.406 189 L N 5.279 126.340 121.223 -0.271 0.000 2.257 189 L HA 0.819 5.160 4.340 0.000 0.000 0.290 189 L C -0.333 176.507 176.870 -0.050 0.000 1.044 189 L CA 0.193 54.944 54.840 -0.148 0.000 0.810 189 L CB 1.188 43.179 42.059 -0.115 0.000 1.193 189 L HN 0.701 nan 8.230 nan 0.000 0.425 190 A N 3.202 126.050 122.820 0.046 0.000 2.435 190 A HA 0.489 4.810 4.320 0.000 0.000 0.304 190 A C -0.549 177.101 177.584 0.110 0.000 1.064 190 A CA -0.603 51.523 52.037 0.148 0.000 0.727 190 A CB 1.041 20.272 19.000 0.384 0.000 1.284 190 A HN 0.564 nan 8.150 nan 0.000 0.415 191 D N 2.028 122.480 120.400 0.087 0.000 3.038 191 D HA 0.252 4.892 4.640 0.000 0.000 0.243 191 D C 0.261 176.596 176.300 0.059 0.000 1.245 191 D CA 0.616 54.649 54.000 0.055 0.000 0.871 191 D CB -0.112 40.710 40.800 0.036 0.000 1.089 191 D HN 0.635 nan 8.370 nan 0.000 0.464 192 T N -2.309 112.297 114.554 0.086 0.000 2.908 192 T HA 0.637 4.987 4.350 0.000 0.000 0.290 192 T C -2.891 171.856 174.700 0.077 0.000 1.034 192 T CA -2.389 59.751 62.100 0.068 0.000 1.010 192 T CB 2.310 71.215 68.868 0.062 0.000 1.068 192 T HN -0.208 nan 8.240 nan 0.000 0.481 193 P HA 0.263 nan 4.420 nan 0.000 0.268 193 P C -2.490 174.865 177.300 0.092 0.000 1.204 193 P CA -1.192 61.941 63.100 0.055 0.000 0.768 193 P CB -0.648 31.072 31.700 0.033 0.000 0.842 194 P HA -0.013 nan 4.420 nan 0.000 0.272 194 P C 0.988 178.366 177.300 0.129 0.000 1.223 194 P CA -0.102 63.062 63.100 0.106 0.000 0.784 194 P CB 0.764 32.485 31.700 0.035 0.000 0.923 195 V N 0.937 120.963 119.914 0.187 0.000 2.626 195 V HA -0.080 4.040 4.120 0.000 0.000 0.252 195 V C 0.964 177.124 176.094 0.109 0.000 1.067 195 V CA 2.134 64.519 62.300 0.142 0.000 1.081 195 V CB -0.204 31.723 31.823 0.174 0.000 0.686 195 V HN 0.748 nan 8.190 nan 0.000 0.468 196 S N -2.096 113.667 115.700 0.106 0.000 2.588 196 S HA 0.369 4.840 4.470 0.000 0.000 0.275 196 S C 0.597 175.258 174.600 0.102 0.000 1.130 196 S CA -0.232 58.038 58.200 0.115 0.000 0.855 196 S CB 1.274 64.500 63.200 0.044 0.000 1.116 196 S HN 0.606 nan 8.310 nan 0.000 0.472 197 H N 1.421 120.477 119.070 -0.022 0.000 2.547 197 H HA 0.391 4.947 4.556 0.000 0.000 0.272 197 H C 0.008 175.228 175.328 -0.180 0.000 0.989 197 H CA 0.285 56.290 56.048 -0.072 0.000 1.214 197 H CB 0.011 29.721 29.762 -0.086 0.000 1.389 197 H HN 0.563 nan 8.280 nan 0.000 0.577 198 E N 0.241 120.081 120.200 -0.600 0.000 2.359 198 E HA 0.395 4.745 4.350 0.000 0.000 0.266 198 E C -0.888 175.656 176.600 -0.094 0.000 0.920 198 E CA -1.339 54.815 56.400 -0.410 0.000 0.788 198 E CB 2.278 31.683 29.700 -0.493 0.000 1.279 198 E HN -0.079 nan 8.360 nan 0.000 0.438 199 L N 1.528 122.792 121.223 0.068 0.000 2.461 199 L HA 0.213 4.553 4.340 0.000 0.000 0.272 199 L C -0.380 176.498 176.870 0.014 0.000 1.197 199 L CA 0.814 55.680 54.840 0.043 0.000 0.836 199 L CB 0.192 42.317 42.059 0.109 0.000 1.105 199 L HN 0.390 nan 8.230 nan 0.000 0.477 200 I N 2.891 123.426 120.570 -0.059 0.000 2.439 200 I HA 0.231 4.401 4.170 0.000 0.000 0.283 200 I C -1.199 174.850 176.117 -0.112 0.000 1.023 200 I CA -0.598 60.691 61.300 -0.018 0.000 1.100 200 I CB 1.037 39.028 38.000 -0.015 0.000 1.238 200 I HN 0.342 nan 8.210 nan 0.000 0.445 201 Y N 4.772 125.058 120.300 -0.024 0.000 2.326 201 Y HA 0.657 5.207 4.550 0.000 0.000 0.337 201 Y C 0.471 176.322 175.900 -0.082 0.000 1.023 201 Y CA -0.525 57.553 58.100 -0.037 0.000 1.143 201 Y CB 1.713 40.256 38.460 0.138 0.000 1.183 201 Y HN 0.587 nan 8.280 nan 0.000 0.485 202 A N 3.803 126.547 122.820 -0.126 0.000 2.343 202 A HA 0.410 4.731 4.320 0.000 0.000 0.308 202 A C -0.955 176.593 177.584 -0.060 0.000 1.092 202 A CA -0.879 51.106 52.037 -0.086 0.000 0.751 202 A CB 0.712 19.619 19.000 -0.155 0.000 1.203 202 A HN 0.681 nan 8.150 nan 0.000 0.452 203 N N 2.066 120.813 118.700 0.078 0.000 2.426 203 N HA 0.332 5.072 4.740 0.000 0.000 0.257 203 N C -1.057 174.507 175.510 0.090 0.000 1.002 203 N CA 0.109 53.209 53.050 0.084 0.000 0.942 203 N CB 0.531 39.069 38.487 0.086 0.000 1.112 203 N HN 0.840 nan 8.380 nan 0.000 0.499 204 H N 2.829 121.874 119.070 -0.041 0.000 2.821 204 H HA 0.461 5.017 4.556 0.000 0.000 0.373 204 H C -1.845 173.464 175.328 -0.032 0.000 1.165 204 H CA -1.598 54.425 56.048 -0.042 0.000 1.154 204 H CB 2.156 31.870 29.762 -0.080 0.000 1.765 204 H HN 0.305 nan 8.280 nan 0.000 0.549 205 P HA -0.111 nan 4.420 nan 0.000 0.218 205 P C 0.585 177.930 177.300 0.073 0.000 1.148 205 P CA 1.397 64.426 63.100 -0.118 0.000 0.822 205 P CB 0.230 31.792 31.700 -0.231 0.000 0.784 206 R N -1.345 119.350 120.500 0.325 0.000 2.299 206 R HA 0.359 4.699 4.340 0.000 0.000 0.197 206 R C 0.976 177.320 176.300 0.074 0.000 0.971 206 R CA 0.527 56.734 56.100 0.178 0.000 1.030 206 R CB -0.201 30.177 30.300 0.130 0.000 0.932 206 R HN 0.189 nan 8.270 nan 0.000 0.477 207 G N 0.515 109.348 108.800 0.055 0.000 2.357 207 G HA2 -0.125 3.836 3.960 0.000 0.000 0.643 207 G HA3 -0.125 3.836 3.960 0.000 0.000 0.643 207 G C -1.206 173.651 174.900 -0.072 0.000 1.358 207 G CA -1.032 44.040 45.100 -0.045 0.000 0.986 207 G HN 0.087 nan 8.290 nan 0.000 0.620 208 F N 1.227 120.966 119.950 -0.352 0.000 2.506 208 F HA 0.602 5.129 4.527 0.000 0.000 0.351 208 F C 0.601 176.169 175.800 -0.388 0.000 1.136 208 F CA 0.938 58.665 58.000 -0.455 0.000 1.298 208 F CB 0.887 39.355 39.000 -0.887 0.000 1.145 208 F HN 1.297 nan 8.300 nan 0.000 0.593 209 A N 5.775 127.890 122.820 -1.175 0.000 2.475 209 A HA 0.733 5.053 4.320 0.000 0.000 0.301 209 A C -2.213 174.552 177.584 -1.366 0.000 1.059 209 A CA -0.717 50.737 52.037 -0.971 0.000 0.710 209 A CB 1.571 20.256 19.000 -0.525 0.000 1.288 209 A HN 0.903 nan 8.150 nan 0.000 0.408 210 L N 1.300 121.999 121.223 -0.875 0.000 2.438 210 L HA 0.692 5.032 4.340 0.000 0.000 0.270 210 L C -1.315 175.437 176.870 -0.197 0.000 0.972 210 L CA -0.297 54.164 54.840 -0.632 0.000 0.831 210 L CB 1.456 43.133 42.059 -0.636 0.000 1.273 210 L HN 0.653 nan 8.230 nan 0.000 0.405 211 C N 3.432 122.645 119.300 -0.147 0.000 2.251 211 C HA 0.812 5.272 4.460 0.000 0.000 0.323 211 C C 0.709 175.598 174.990 -0.170 0.000 1.241 211 C CA -0.268 58.741 59.018 -0.015 0.000 1.601 211 C CB -0.138 27.687 27.740 0.141 0.000 2.251 211 C HN 0.910 nan 8.230 nan 0.000 0.488 212 S N 1.992 117.515 115.700 -0.296 0.000 2.841 212 S HA 0.827 5.297 4.470 0.000 0.000 0.318 212 S C -1.264 173.190 174.600 -0.243 0.000 1.127 212 S CA -0.415 57.680 58.200 -0.174 0.000 0.883 212 S CB 1.554 64.731 63.200 -0.037 0.000 1.271 212 S HN 0.877 nan 8.310 nan 0.000 0.567 213 Q N -0.312 119.418 119.800 -0.115 0.000 2.590 213 Q HA 0.599 4.939 4.340 0.000 0.000 0.295 213 Q C -0.730 175.243 176.000 -0.045 0.000 0.973 213 Q CA -1.050 54.699 55.803 -0.091 0.000 0.768 213 Q CB 1.016 29.754 28.738 0.000 0.000 1.479 213 Q HN 0.400 nan 8.270 nan 0.000 0.419 214 R N -0.210 120.271 120.500 -0.031 0.000 2.342 214 R HA 0.342 4.682 4.340 0.000 0.000 0.204 214 R C 0.185 176.503 176.300 0.030 0.000 0.882 214 R CA 1.268 57.360 56.100 -0.013 0.000 1.041 214 R CB 1.215 31.493 30.300 -0.038 0.000 1.188 214 R HN 0.915 nan 8.270 nan 0.000 0.598 215 S N -2.460 113.263 115.700 0.040 0.000 2.694 215 S HA 0.434 4.904 4.470 0.000 0.000 0.273 215 S C 0.363 174.999 174.600 0.059 0.000 1.180 215 S CA -0.153 58.084 58.200 0.063 0.000 0.864 215 S CB 0.710 63.944 63.200 0.057 0.000 1.198 215 S HN -0.031 nan 8.310 nan 0.000 0.499 216 A N 0.612 123.468 122.820 0.061 0.000 2.119 216 A HA 0.245 4.565 4.320 0.000 0.000 0.217 216 A C 1.645 179.255 177.584 0.044 0.000 1.153 216 A CA 1.770 53.841 52.037 0.056 0.000 0.692 216 A CB -1.065 17.966 19.000 0.052 0.000 0.799 216 A HN 1.648 nan 8.150 nan 0.000 0.458 217 T N -4.159 110.418 114.554 0.039 0.000 3.231 217 T HA 0.455 4.806 4.350 0.000 0.000 0.292 217 T C 0.074 174.794 174.700 0.033 0.000 1.001 217 T CA -0.436 61.684 62.100 0.033 0.000 0.920 217 T CB -0.143 68.742 68.868 0.027 0.000 1.140 217 T HN 0.276 nan 8.240 nan 0.000 0.525 218 R N 0.742 121.259 120.500 0.028 0.000 2.510 218 R HA 0.618 4.958 4.340 0.000 0.000 0.294 218 R C -1.434 174.855 176.300 -0.019 0.000 1.056 218 R CA -0.174 55.934 56.100 0.013 0.000 0.918 218 R CB 1.686 31.988 30.300 0.002 0.000 1.187 218 R HN 0.178 nan 8.270 nan 0.000 0.437 219 S N 2.084 117.767 115.700 -0.028 0.000 2.578 219 S HA 0.608 5.078 4.470 0.000 0.000 0.301 219 S C -1.162 173.277 174.600 -0.269 0.000 1.091 219 S CA -0.722 57.376 58.200 -0.170 0.000 1.032 219 S CB 1.741 64.916 63.200 -0.041 0.000 1.064 219 S HN 0.534 nan 8.310 nan 0.000 0.508 220 R N 1.562 121.748 120.500 -0.523 0.000 2.514 220 R HA 0.518 4.858 4.340 0.000 0.000 0.296 220 R C -2.380 173.487 176.300 -0.722 0.000 1.012 220 R CA -0.396 55.401 56.100 -0.504 0.000 0.897 220 R CB 0.145 30.245 30.300 -0.333 0.000 1.184 220 R HN 0.615 nan 8.270 nan 0.000 0.440 221 Y N 3.638 123.713 120.300 -0.375 0.000 2.485 221 Y HA 0.584 5.134 4.550 0.000 0.000 0.345 221 Y C -0.843 174.873 175.900 -0.307 0.000 0.998 221 Y CA -0.557 57.415 58.100 -0.214 0.000 1.059 221 Y CB 2.005 40.517 38.460 0.086 0.000 1.234 221 Y HN 0.472 nan 8.280 nan 0.000 0.461 222 Y N 0.401 120.770 120.300 0.114 0.000 2.534 222 Y HA 0.657 5.207 4.550 0.000 0.000 0.345 222 Y C -0.748 175.019 175.900 -0.222 0.000 1.031 222 Y CA -1.436 56.655 58.100 -0.015 0.000 1.022 222 Y CB 2.110 40.416 38.460 -0.256 0.000 1.292 222 Y HN 0.397 nan 8.280 nan 0.000 0.459 223 V N -0.350 119.549 119.914 -0.025 0.000 2.789 223 V HA 0.544 4.664 4.120 0.000 0.000 0.311 223 V C -0.844 175.173 176.094 -0.129 0.000 1.073 223 V CA -1.065 61.086 62.300 -0.250 0.000 0.921 223 V CB 1.783 33.351 31.823 -0.425 0.000 1.009 223 V HN 0.870 nan 8.190 nan 0.000 0.426 224 Q N 2.287 122.028 119.800 -0.099 0.000 2.332 224 Q HA 0.607 4.947 4.340 0.000 0.000 0.263 224 Q C -0.577 175.421 176.000 -0.004 0.000 0.979 224 Q CA -0.129 55.707 55.803 0.055 0.000 0.885 224 Q CB 1.610 30.342 28.738 -0.010 0.000 1.218 224 Q HN 1.421 nan 8.270 nan 0.000 0.405 225 V N 0.845 120.803 119.914 0.073 0.000 3.114 225 V HA 0.692 4.812 4.120 0.000 0.000 0.308 225 V C -2.843 173.348 176.094 0.162 0.000 1.168 225 V CA -2.579 59.751 62.300 0.050 0.000 1.015 225 V CB 1.582 33.330 31.823 -0.125 0.000 1.050 225 V HN 0.737 nan 8.190 nan 0.000 0.433 226 P HA 0.372 nan 4.420 nan 0.000 0.272 226 P C 0.927 178.319 177.300 0.153 0.000 1.223 226 P CA -0.270 62.939 63.100 0.182 0.000 0.784 226 P CB 0.634 32.434 31.700 0.167 0.000 0.923 227 L N 0.814 122.116 121.223 0.133 0.000 2.362 227 L HA -0.117 4.224 4.340 0.000 0.000 0.219 227 L C 1.803 178.728 176.870 0.093 0.000 1.134 227 L CA 1.672 56.570 54.840 0.096 0.000 0.807 227 L CB -1.021 41.076 42.059 0.064 0.000 0.927 227 L HN 0.503 nan 8.230 nan 0.000 0.447 228 T N -4.031 110.586 114.554 0.105 0.000 3.113 228 T HA 0.030 4.380 4.350 0.000 0.000 0.256 228 T C 0.786 175.563 174.700 0.129 0.000 1.131 228 T CA -0.046 62.116 62.100 0.103 0.000 1.074 228 T CB -0.105 68.819 68.868 0.094 0.000 0.944 228 T HN 0.096 nan 8.240 nan 0.000 0.516 229 E N 2.730 123.027 120.200 0.162 0.000 2.354 229 E HA 0.250 4.601 4.350 0.000 0.000 0.269 229 E C -0.083 176.630 176.600 0.189 0.000 1.036 229 E CA -0.111 56.430 56.400 0.235 0.000 0.876 229 E CB 0.901 30.788 29.700 0.312 0.000 1.009 229 E HN 0.660 nan 8.360 nan 0.000 0.416 230 K N 0.294 120.828 120.400 0.224 0.000 2.244 230 K HA 0.315 4.636 4.320 0.000 0.000 0.260 230 K C 0.655 177.410 176.600 0.258 0.000 0.951 230 K CA -0.679 55.713 56.287 0.175 0.000 0.826 230 K CB 1.950 34.525 32.500 0.126 0.000 1.108 230 K HN 0.173 nan 8.250 nan 0.000 0.433 231 V N 2.505 122.531 119.914 0.186 0.000 2.688 231 V HA -0.227 3.893 4.120 0.000 0.000 0.256 231 V C 1.781 178.002 176.094 0.211 0.000 1.084 231 V CA 1.939 64.359 62.300 0.201 0.000 1.103 231 V CB -0.608 31.267 31.823 0.088 0.000 0.688 231 V HN 0.915 nan 8.190 nan 0.000 0.480 232 E N -0.758 119.530 120.200 0.147 0.000 2.265 232 E HA -0.220 4.130 4.350 0.000 0.000 0.196 232 E C 1.337 177.998 176.600 0.102 0.000 0.996 232 E CA 1.270 57.731 56.400 0.101 0.000 0.832 232 E CB -0.444 29.297 29.700 0.067 0.000 0.756 232 E HN 0.618 nan 8.360 nan 0.000 0.491 233 D N -0.346 120.142 120.400 0.148 0.000 2.349 233 D HA -0.009 4.631 4.640 0.000 0.000 0.215 233 D C -0.483 175.757 176.300 -0.099 0.000 1.016 233 D CA 0.308 54.323 54.000 0.025 0.000 0.870 233 D CB -0.080 40.727 40.800 0.013 0.000 0.917 233 D HN 0.220 nan 8.370 nan 0.000 0.524 234 W N 2.151 123.467 121.300 0.027 0.000 2.351 234 W HA 0.254 4.914 4.660 0.000 0.000 0.320 234 W C 0.501 177.031 176.519 0.017 0.000 0.947 234 W CA -0.702 56.664 57.345 0.035 0.000 1.565 234 W CB 0.339 29.837 29.460 0.065 0.000 1.409 234 W HN -0.266 nan 8.180 nan 0.000 0.399 235 S N -0.123 115.646 115.700 0.115 0.000 2.606 235 S HA 0.033 4.503 4.470 0.000 0.000 0.257 235 S C 0.977 175.649 174.600 0.121 0.000 1.327 235 S CA -0.103 58.149 58.200 0.086 0.000 0.984 235 S CB 1.230 64.456 63.200 0.043 0.000 0.941 235 S HN 0.409 nan 8.310 nan 0.000 0.576 236 D N 1.176 121.630 120.400 0.090 0.000 2.097 236 D HA -0.102 4.538 4.640 0.000 0.000 0.195 236 D C 2.015 178.423 176.300 0.181 0.000 0.989 236 D CA 1.884 55.927 54.000 0.072 0.000 0.827 236 D CB -0.547 40.339 40.800 0.143 0.000 0.966 236 D HN 0.833 nan 8.370 nan 0.000 0.456 237 E N 0.671 121.001 120.200 0.217 0.000 2.070 237 E HA -0.208 4.143 4.350 0.000 0.000 0.197 237 E C 2.201 178.905 176.600 0.174 0.000 1.004 237 E CA 0.726 57.263 56.400 0.228 0.000 0.805 237 E CB -0.135 29.637 29.700 0.121 0.000 0.744 237 E HN 0.148 nan 8.360 nan 0.000 0.451 238 R N 0.258 120.820 120.500 0.102 0.000 2.083 238 R HA -0.169 4.171 4.340 0.000 0.000 0.237 238 R C 2.267 178.665 176.300 0.163 0.000 1.137 238 R CA 1.507 57.624 56.100 0.029 0.000 0.951 238 R CB -0.393 29.832 30.300 -0.126 0.000 0.851 238 R HN 0.227 nan 8.270 nan 0.000 0.434 239 F N -0.163 119.867 119.950 0.133 0.000 2.095 239 F HA -0.246 4.281 4.527 0.000 0.000 0.298 239 F C 1.720 177.458 175.800 -0.105 0.000 1.104 239 F CA 1.845 59.857 58.000 0.019 0.000 1.232 239 F CB -0.440 38.374 39.000 -0.310 0.000 0.987 239 F HN 0.083 nan 8.300 nan 0.000 0.475 240 W N 0.095 121.483 121.300 0.146 0.000 2.379 240 W HA -0.164 4.496 4.660 0.000 0.000 0.307 240 W C 2.601 179.049 176.519 -0.118 0.000 1.200 240 W CA 1.433 58.775 57.345 -0.005 0.000 1.297 240 W CB -1.077 28.401 29.460 0.029 0.000 1.140 240 W HN -0.175 nan 8.180 nan 0.000 0.507 241 T N 0.099 114.735 114.554 0.137 0.000 2.684 241 T HA -0.262 4.088 4.350 0.000 0.000 0.267 241 T C 1.469 176.136 174.700 -0.055 0.000 1.036 241 T CA 1.837 63.953 62.100 0.026 0.000 1.148 241 T CB -0.385 68.495 68.868 0.019 0.000 0.863 241 T HN -0.012 nan 8.240 nan 0.000 0.436 242 E N 0.979 121.130 120.200 -0.082 0.000 2.051 242 E HA -0.081 4.269 4.350 0.000 0.000 0.192 242 E C 2.032 178.471 176.600 -0.270 0.000 0.991 242 E CA 0.787 57.110 56.400 -0.128 0.000 0.799 242 E CB -0.723 28.975 29.700 -0.004 0.000 0.748 242 E HN 0.336 nan 8.360 nan 0.000 0.449 243 L N 1.197 122.168 121.223 -0.421 0.000 1.971 243 L HA -0.231 4.110 4.340 0.000 0.000 0.215 243 L C 2.097 178.805 176.870 -0.271 0.000 1.072 243 L CA 2.208 56.786 54.840 -0.438 0.000 0.758 243 L CB -0.553 41.182 42.059 -0.539 0.000 0.889 243 L HN 0.037 nan 8.230 nan 0.000 0.433 244 K N -0.623 119.673 120.400 -0.173 0.000 2.089 244 K HA -0.223 4.097 4.320 0.000 0.000 0.210 244 K C 2.000 178.500 176.600 -0.167 0.000 1.048 244 K CA 1.604 57.813 56.287 -0.131 0.000 0.926 244 K CB -0.503 31.951 32.500 -0.077 0.000 0.714 244 K HN 0.567 nan 8.250 nan 0.000 0.448 245 A N 1.213 123.918 122.820 -0.191 0.000 2.070 245 A HA -0.143 4.177 4.320 0.000 0.000 0.220 245 A C 1.744 179.042 177.584 -0.477 0.000 1.159 245 A CA 1.175 53.067 52.037 -0.242 0.000 0.656 245 A CB -0.227 18.660 19.000 -0.188 0.000 0.800 245 A HN 0.259 nan 8.150 nan 0.000 0.453 246 R N -1.191 119.017 120.500 -0.487 0.000 2.334 246 R HA 0.384 4.725 4.340 0.000 0.000 0.216 246 R C -0.337 175.752 176.300 -0.352 0.000 0.905 246 R CA -0.153 55.535 56.100 -0.686 0.000 1.064 246 R CB 0.058 30.091 30.300 -0.445 0.000 1.046 246 R HN 0.370 nan 8.270 nan 0.000 0.508 247 L N 0.988 122.071 121.223 -0.235 0.000 2.332 247 L HA 0.460 4.800 4.340 0.000 0.000 0.269 247 L C -2.171 174.665 176.870 -0.056 0.000 1.016 247 L CA -2.618 52.153 54.840 -0.115 0.000 0.809 247 L CB 1.052 43.045 42.059 -0.111 0.000 1.280 247 L HN -0.264 nan 8.230 nan 0.000 0.447 248 P HA -0.011 nan 4.420 nan 0.000 0.264 248 P C 0.110 177.393 177.300 -0.028 0.000 1.183 248 P CA 0.089 63.178 63.100 -0.018 0.000 0.763 248 P CB 0.824 32.514 31.700 -0.018 0.000 0.807 249 A N 4.675 127.480 122.820 -0.024 0.000 1.917 249 A HA -0.246 4.074 4.320 0.000 0.000 0.219 249 A C 1.872 179.439 177.584 -0.028 0.000 1.182 249 A CA 1.819 53.839 52.037 -0.028 0.000 0.633 249 A CB -0.863 18.123 19.000 -0.022 0.000 0.819 249 A HN 0.671 nan 8.150 nan 0.000 0.448 250 E N 0.234 120.421 120.200 -0.022 0.000 2.204 250 E HA -0.092 4.258 4.350 0.000 0.000 0.194 250 E C 1.879 178.469 176.600 -0.017 0.000 0.989 250 E CA 1.500 57.889 56.400 -0.019 0.000 0.824 250 E CB -0.975 28.717 29.700 -0.013 0.000 0.756 250 E HN 0.402 nan 8.360 nan 0.000 0.477 251 V N 1.994 121.897 119.914 -0.017 0.000 2.346 251 V HA -0.076 4.045 4.120 0.000 0.000 0.244 251 V C 2.719 178.796 176.094 -0.030 0.000 1.037 251 V CA 1.631 63.923 62.300 -0.012 0.000 1.029 251 V CB -0.921 30.898 31.823 -0.006 0.000 0.663 251 V HN 0.381 nan 8.190 nan 0.000 0.454 252 A N 1.417 124.209 122.820 -0.046 0.000 1.940 252 A HA -0.251 4.069 4.320 0.000 0.000 0.219 252 A C 2.108 179.654 177.584 -0.064 0.000 1.176 252 A CA 2.043 54.041 52.037 -0.064 0.000 0.631 252 A CB -0.484 18.473 19.000 -0.073 0.000 0.814 252 A HN 0.777 nan 8.150 nan 0.000 0.446 253 E N 0.125 120.295 120.200 -0.050 0.000 2.204 253 E HA -0.106 4.244 4.350 0.000 0.000 0.194 253 E C 1.654 178.223 176.600 -0.052 0.000 0.989 253 E CA 1.503 57.873 56.400 -0.050 0.000 0.824 253 E CB -0.233 29.443 29.700 -0.039 0.000 0.756 253 E HN 0.565 nan 8.360 nan 0.000 0.477 254 K N -0.134 120.240 120.400 -0.044 0.000 2.400 254 K HA 0.146 4.466 4.320 0.000 0.000 0.194 254 K C -0.063 176.507 176.600 -0.050 0.000 1.033 254 K CA -0.329 55.935 56.287 -0.037 0.000 1.021 254 K CB 0.125 32.617 32.500 -0.014 0.000 0.808 254 K HN 0.119 nan 8.250 nan 0.000 0.505 255 L N 2.100 123.277 121.223 -0.076 0.000 2.477 255 L HA 0.022 4.362 4.340 0.000 0.000 0.272 255 L C -0.662 176.090 176.870 -0.196 0.000 1.157 255 L CA 0.314 55.081 54.840 -0.122 0.000 0.889 255 L CB 0.682 42.647 42.059 -0.157 0.000 1.158 255 L HN -0.239 nan 8.230 nan 0.000 0.473 256 V N 5.107 124.909 119.914 -0.187 0.000 2.383 256 V HA 0.424 4.544 4.120 0.000 0.000 0.275 256 V C 0.638 176.463 176.094 -0.448 0.000 1.036 256 V CA -0.174 61.985 62.300 -0.235 0.000 0.889 256 V CB 0.948 32.697 31.823 -0.123 0.000 0.985 256 V HN 0.943 nan 8.190 nan 0.000 0.459 257 T N 1.992 116.160 114.554 -0.645 0.000 2.923 257 T HA 0.947 5.297 4.350 0.000 0.000 0.281 257 T C 0.068 174.412 174.700 -0.593 0.000 0.995 257 T CA -0.110 61.271 62.100 -1.198 0.000 0.985 257 T CB 2.068 69.970 68.868 -1.610 0.000 1.114 257 T HN 1.250 nan 8.240 nan 0.000 0.548 258 G N 0.207 108.779 108.800 -0.381 0.000 2.328 258 G HA2 0.527 4.487 3.960 0.000 0.000 0.295 258 G HA3 0.527 4.487 3.960 0.000 0.000 0.295 258 G C -3.460 171.626 174.900 0.311 0.000 1.413 258 G CA -1.102 44.008 45.100 0.017 0.000 0.817 258 G HN 0.715 nan 8.290 nan 0.000 0.546 259 P HA 0.299 nan 4.420 nan 0.000 0.269 259 P C 0.300 177.697 177.300 0.162 0.000 1.215 259 P CA -0.143 63.068 63.100 0.183 0.000 0.780 259 P CB 0.838 32.596 31.700 0.096 0.000 0.898 260 S N 1.688 117.438 115.700 0.084 0.000 2.565 260 S HA 0.239 4.709 4.470 0.000 0.000 0.274 260 S C 1.059 175.654 174.600 -0.008 0.000 1.309 260 S CA -0.594 57.603 58.200 -0.006 0.000 1.043 260 S CB 0.263 63.391 63.200 -0.122 0.000 0.939 260 S HN 0.287 nan 8.310 nan 0.000 0.504 261 L N 0.067 121.276 121.223 -0.022 0.000 2.202 261 L HA 0.356 4.696 4.340 0.000 0.000 0.205 261 L C 1.189 178.032 176.870 -0.045 0.000 1.083 261 L CA 0.711 55.537 54.840 -0.023 0.000 0.790 261 L CB -0.166 41.883 42.059 -0.018 0.000 0.942 261 L HN 0.718 nan 8.230 nan 0.000 0.452 262 E N 0.665 120.819 120.200 -0.076 0.000 2.366 262 E HA 0.391 4.741 4.350 0.000 0.000 0.278 262 E C -1.627 174.893 176.600 -0.133 0.000 0.923 262 E CA -0.493 55.858 56.400 -0.082 0.000 0.761 262 E CB 2.607 32.267 29.700 -0.066 0.000 1.231 262 E HN -0.040 nan 8.360 nan 0.000 0.443 263 K N 1.274 121.606 120.400 -0.113 0.000 2.482 263 K HA 0.541 4.861 4.320 0.000 0.000 0.251 263 K C -1.369 175.192 176.600 -0.065 0.000 0.936 263 K CA -0.673 55.528 56.287 -0.143 0.000 0.791 263 K CB 1.960 34.371 32.500 -0.148 0.000 1.213 263 K HN 0.609 nan 8.250 nan 0.000 0.428 264 S N 1.725 117.398 115.700 -0.045 0.000 2.547 264 S HA 0.583 5.053 4.470 0.000 0.000 0.270 264 S C -0.896 173.730 174.600 0.043 0.000 1.150 264 S CA -0.953 57.253 58.200 0.011 0.000 0.850 264 S CB 0.950 64.169 63.200 0.031 0.000 1.118 264 S HN 0.456 nan 8.310 nan 0.000 0.461 265 I N 1.529 122.129 120.570 0.050 0.000 2.378 265 I HA 0.675 4.846 4.170 0.000 0.000 0.291 265 I C 0.019 176.178 176.117 0.072 0.000 0.992 265 I CA -0.876 60.465 61.300 0.069 0.000 1.154 265 I CB 1.776 39.799 38.000 0.039 0.000 1.315 265 I HN 0.929 nan 8.210 nan 0.000 0.448 266 A N 8.538 131.410 122.820 0.086 0.000 2.303 266 A HA 0.809 5.129 4.320 0.000 0.000 0.320 266 A C -2.638 174.929 177.584 -0.028 0.000 1.192 266 A CA -1.580 50.466 52.037 0.016 0.000 0.821 266 A CB 0.667 19.661 19.000 -0.010 0.000 1.188 266 A HN 0.378 nan 8.150 nan 0.000 0.492 267 P HA 0.440 nan 4.420 nan 0.000 0.282 267 P C -0.845 176.355 177.300 -0.168 0.000 1.249 267 P CA -0.425 62.631 63.100 -0.073 0.000 0.806 267 P CB 0.881 32.554 31.700 -0.045 0.000 0.984 268 L N 3.165 124.277 121.223 -0.185 0.000 2.326 268 L HA 0.560 4.900 4.340 0.000 0.000 0.278 268 L C 0.968 177.828 176.870 -0.016 0.000 1.092 268 L CA 0.282 54.976 54.840 -0.243 0.000 0.810 268 L CB 0.301 42.125 42.059 -0.392 0.000 1.153 268 L HN 0.523 nan 8.230 nan 0.000 0.439 269 R N 1.297 121.794 120.500 -0.006 0.000 2.692 269 R HA 0.671 5.011 4.340 0.000 0.000 0.269 269 R C -1.670 174.702 176.300 0.121 0.000 1.030 269 R CA -0.527 55.613 56.100 0.065 0.000 0.882 269 R CB 1.691 31.898 30.300 -0.155 0.000 1.250 269 R HN 0.544 nan 8.270 nan 0.000 0.465 270 S N 2.381 118.186 115.700 0.176 0.000 2.519 270 S HA 0.681 5.151 4.470 0.000 0.000 0.309 270 S C -1.673 173.047 174.600 0.199 0.000 1.100 270 S CA -0.485 57.821 58.200 0.177 0.000 1.059 270 S CB 0.978 64.316 63.200 0.230 0.000 1.008 270 S HN 0.440 nan 8.310 nan 0.000 0.478 271 F N 3.093 123.039 119.950 -0.006 0.000 2.622 271 F HA 0.655 5.182 4.527 0.000 0.000 0.318 271 F C -1.775 174.035 175.800 0.018 0.000 1.135 271 F CA -0.450 57.580 58.000 0.049 0.000 1.015 271 F CB 1.044 40.089 39.000 0.074 0.000 1.275 271 F HN 0.365 nan 8.300 nan 0.000 0.457 272 V N 5.956 125.543 119.914 -0.544 0.000 2.932 272 V HA 0.607 4.727 4.120 0.000 0.000 0.307 272 V C -1.379 174.491 176.094 -0.374 0.000 1.147 272 V CA -0.963 61.098 62.300 -0.398 0.000 0.951 272 V CB 1.787 33.211 31.823 -0.664 0.000 1.031 272 V HN 0.678 nan 8.190 nan 0.000 0.426 273 V N 3.174 122.981 119.914 -0.177 0.000 2.555 273 V HA 0.624 4.744 4.120 0.000 0.000 0.302 273 V C -0.607 175.555 176.094 0.113 0.000 1.038 273 V CA -0.148 62.132 62.300 -0.034 0.000 0.887 273 V CB 2.037 33.854 31.823 -0.010 0.000 0.991 273 V HN 1.028 nan 8.190 nan 0.000 0.434 274 E N 7.877 128.199 120.200 0.204 0.000 2.224 274 E HA 0.462 4.812 4.350 0.000 0.000 0.265 274 E C -2.616 174.063 176.600 0.132 0.000 0.878 274 E CA -1.706 54.820 56.400 0.210 0.000 0.759 274 E CB 2.726 32.634 29.700 0.348 0.000 1.164 274 E HN 0.494 nan 8.360 nan 0.000 0.414 275 P HA 0.169 nan 4.420 nan 0.000 0.297 275 P C -0.126 177.241 177.300 0.110 0.000 1.303 275 P CA -0.334 62.830 63.100 0.108 0.000 0.753 275 P CB 0.919 32.680 31.700 0.103 0.000 1.281 276 M N -1.179 118.502 119.600 0.136 0.000 2.576 276 M HA 0.146 4.626 4.480 0.000 0.000 0.322 276 M C 0.427 176.870 176.300 0.238 0.000 1.184 276 M CA 0.204 55.614 55.300 0.182 0.000 0.967 276 M CB -0.016 32.703 32.600 0.198 0.000 1.372 276 M HN 0.332 nan 8.290 nan 0.000 0.509 277 Q N -1.205 118.688 119.800 0.155 0.000 2.590 277 Q HA 0.494 4.834 4.340 0.000 0.000 0.295 277 Q C -1.369 174.654 176.000 0.039 0.000 0.973 277 Q CA -1.045 54.774 55.803 0.027 0.000 0.768 277 Q CB 2.019 30.766 28.738 0.016 0.000 1.479 277 Q HN 0.211 nan 8.270 nan 0.000 0.419 278 H N -0.776 118.170 119.070 -0.206 0.000 3.235 278 H HA 0.439 4.995 4.556 0.000 0.000 0.324 278 H C 0.193 175.404 175.328 -0.194 0.000 1.059 278 H CA 1.031 56.990 56.048 -0.148 0.000 1.497 278 H CB 1.063 30.763 29.762 -0.104 0.000 1.986 278 H HN 1.109 nan 8.280 nan 0.000 0.444 279 G N 3.944 112.440 108.800 -0.506 0.000 2.622 279 G HA2 -0.373 3.587 3.960 0.000 0.000 0.307 279 G HA3 -0.373 3.587 3.960 0.000 0.000 0.307 279 G C 0.840 175.560 174.900 -0.300 0.000 1.226 279 G CA 0.446 45.306 45.100 -0.400 0.000 0.997 279 G HN 0.672 nan 8.290 nan 0.000 0.551 280 R N -0.240 120.140 120.500 -0.201 0.000 2.356 280 R HA 0.332 4.672 4.340 0.000 0.000 0.234 280 R C 0.501 176.719 176.300 -0.137 0.000 0.929 280 R CA -0.086 55.980 56.100 -0.057 0.000 1.084 280 R CB -0.058 30.248 30.300 0.011 0.000 1.105 280 R HN 0.361 nan 8.270 nan 0.000 0.515 281 L N 0.494 121.521 121.223 -0.327 0.000 2.295 281 L HA 0.453 4.793 4.340 0.000 0.000 0.285 281 L C -1.241 175.292 176.870 -0.561 0.000 1.035 281 L CA -0.276 54.414 54.840 -0.250 0.000 0.806 281 L CB 0.764 42.772 42.059 -0.085 0.000 1.214 281 L HN -0.174 nan 8.230 nan 0.000 0.426 282 F N 5.375 125.317 119.950 -0.013 0.000 2.493 282 F HA 0.543 5.070 4.527 0.000 0.000 0.329 282 F C -0.465 175.326 175.800 -0.014 0.000 1.126 282 F CA -0.688 57.262 58.000 -0.083 0.000 0.937 282 F CB 1.421 40.181 39.000 -0.400 0.000 1.146 282 F HN 0.231 nan 8.300 nan 0.000 0.442 283 L N 3.410 124.773 121.223 0.232 0.000 2.334 283 L HA 0.897 5.237 4.340 0.000 0.000 0.277 283 L C -0.077 176.960 176.870 0.278 0.000 1.075 283 L CA -0.842 54.109 54.840 0.185 0.000 0.804 283 L CB 1.414 43.552 42.059 0.132 0.000 1.174 283 L HN 0.769 nan 8.230 nan 0.000 0.438 284 A N 1.628 124.536 122.820 0.148 0.000 2.520 284 A HA 0.807 5.127 4.320 0.000 0.000 0.298 284 A C 0.060 177.628 177.584 -0.026 0.000 1.051 284 A CA 0.129 52.244 52.037 0.131 0.000 0.690 284 A CB 1.489 20.582 19.000 0.155 0.000 1.281 284 A HN 1.032 nan 8.150 nan 0.000 0.402 285 G N 1.513 110.248 108.800 -0.108 0.000 2.552 285 G HA2 -0.229 3.731 3.960 0.000 0.000 0.265 285 G HA3 -0.229 3.731 3.960 0.000 0.000 0.265 285 G C 0.327 174.956 174.900 -0.453 0.000 1.234 285 G CA 0.797 45.778 45.100 -0.199 0.000 0.944 285 G HN 0.854 nan 8.290 nan 0.000 0.568 286 D N 0.874 121.156 120.400 -0.198 0.000 2.351 286 D HA 0.191 4.831 4.640 0.000 0.000 0.216 286 D C 2.572 178.833 176.300 -0.065 0.000 0.968 286 D CA 1.835 55.768 54.000 -0.112 0.000 0.899 286 D CB -0.534 40.247 40.800 -0.031 0.000 0.907 286 D HN 0.845 nan 8.370 nan 0.000 0.514 287 A N 0.277 123.040 122.820 -0.096 0.000 1.969 287 A HA 0.098 4.418 4.320 0.000 0.000 0.218 287 A C 2.155 179.736 177.584 -0.005 0.000 1.169 287 A CA 1.730 53.728 52.037 -0.066 0.000 0.635 287 A CB -0.156 18.814 19.000 -0.050 0.000 0.810 287 A HN 0.240 nan 8.150 nan 0.000 0.445 288 A N -1.248 121.534 122.820 -0.063 0.000 2.085 288 A HA 0.455 4.775 4.320 0.000 0.000 0.208 288 A C 0.595 178.291 177.584 0.187 0.000 1.191 288 A CA 0.962 53.025 52.037 0.044 0.000 0.799 288 A CB -0.022 18.977 19.000 -0.002 0.000 0.877 288 A HN 0.850 nan 8.150 nan 0.000 0.473 289 H N -2.778 116.438 119.070 0.243 0.000 3.094 289 H HA 0.684 5.240 4.556 0.000 0.000 0.346 289 H C -1.521 173.904 175.328 0.162 0.000 1.238 289 H CA -1.173 55.014 56.048 0.231 0.000 1.209 289 H CB 0.438 30.182 29.762 -0.029 0.000 1.911 289 H HN -0.068 nan 8.280 nan 0.000 0.540 290 I N 2.846 123.597 120.570 0.301 0.000 2.498 290 I HA 0.440 4.610 4.170 0.000 0.000 0.290 290 I C -0.122 176.022 176.117 0.045 0.000 1.032 290 I CA -0.936 60.406 61.300 0.070 0.000 1.073 290 I CB 1.761 39.656 38.000 -0.175 0.000 1.251 290 I HN 0.708 nan 8.210 nan 0.000 0.426 291 V N 4.511 124.421 119.914 -0.007 0.000 2.815 291 V HA 0.708 4.828 4.120 0.000 0.000 0.314 291 V C -2.586 173.438 176.094 -0.117 0.000 1.064 291 V CA -2.374 59.907 62.300 -0.030 0.000 0.952 291 V CB 1.516 33.325 31.823 -0.025 0.000 1.020 291 V HN 0.495 nan 8.190 nan 0.000 0.439 292 P HA 0.248 nan 4.420 nan 0.000 0.269 292 P C -2.282 174.795 177.300 -0.373 0.000 1.209 292 P CA -1.359 61.532 63.100 -0.348 0.000 0.776 292 P CB 0.009 31.427 31.700 -0.469 0.000 0.876 293 P HA -0.149 nan 4.420 nan 0.000 0.221 293 P C 1.215 178.394 177.300 -0.202 0.000 1.145 293 P CA 1.493 64.273 63.100 -0.533 0.000 0.795 293 P CB -0.663 30.401 31.700 -1.059 0.000 0.775 294 T N -0.866 113.609 114.554 -0.133 0.000 2.649 294 T HA -0.207 4.143 4.350 0.000 0.000 0.268 294 T C 1.985 176.806 174.700 0.203 0.000 1.036 294 T CA 1.982 64.220 62.100 0.230 0.000 1.157 294 T CB -1.463 67.424 68.868 0.032 0.000 0.861 294 T HN 0.265 nan 8.240 nan 0.000 0.445 295 G N 0.200 109.017 108.800 0.028 0.000 3.042 295 G HA2 0.408 4.368 3.960 0.000 0.000 0.212 295 G HA3 0.408 4.368 3.960 0.000 0.000 0.212 295 G C 0.684 175.648 174.900 0.107 0.000 1.166 295 G CA 0.207 45.347 45.100 0.066 0.000 0.767 295 G HN 0.971 nan 8.290 nan 0.000 0.546 296 A N -0.582 122.303 122.820 0.109 0.000 2.610 296 A HA -0.150 4.170 4.320 0.000 0.000 0.299 296 A C 1.370 178.953 177.584 -0.001 0.000 1.487 296 A CA 1.594 53.666 52.037 0.058 0.000 0.743 296 A CB -1.364 17.666 19.000 0.050 0.000 1.070 296 A HN 0.298 nan 8.150 nan 0.000 0.439 297 K N -1.017 119.393 120.400 0.016 0.000 2.435 297 K HA 0.272 4.592 4.320 0.000 0.000 0.199 297 K C 2.120 178.731 176.600 0.019 0.000 1.153 297 K CA 1.163 57.460 56.287 0.018 0.000 0.974 297 K CB -0.617 31.907 32.500 0.039 0.000 0.997 297 K HN 0.618 nan 8.250 nan 0.000 0.547 298 G N 1.651 110.460 108.800 0.015 0.000 2.514 298 G HA2 -0.271 3.690 3.960 0.000 0.000 0.217 298 G HA3 -0.271 3.690 3.960 0.000 0.000 0.217 298 G C 1.404 176.344 174.900 0.066 0.000 1.198 298 G CA 1.254 46.379 45.100 0.041 0.000 0.780 298 G HN 0.274 nan 8.290 nan 0.000 0.565 299 L N 1.030 122.282 121.223 0.048 0.000 2.141 299 L HA 0.049 4.389 4.340 0.000 0.000 0.209 299 L C 2.236 179.147 176.870 0.070 0.000 1.094 299 L CA 1.750 56.625 54.840 0.057 0.000 0.763 299 L CB -0.578 41.511 42.059 0.049 0.000 0.908 299 L HN 0.110 nan 8.230 nan 0.000 0.437 300 N N -0.344 118.392 118.700 0.061 0.000 2.223 300 N HA -0.154 4.586 4.740 0.000 0.000 0.185 300 N C 1.891 177.434 175.510 0.055 0.000 1.016 300 N CA 1.560 54.652 53.050 0.070 0.000 0.863 300 N CB -0.207 38.311 38.487 0.051 0.000 0.983 300 N HN 0.419 nan 8.380 nan 0.000 0.429 301 L N 0.591 121.837 121.223 0.038 0.000 2.131 301 L HA 0.004 4.344 4.340 0.000 0.000 0.206 301 L C 2.413 179.345 176.870 0.104 0.000 1.087 301 L CA 0.521 55.363 54.840 0.003 0.000 0.767 301 L CB -0.359 41.655 42.059 -0.075 0.000 0.917 301 L HN 0.076 nan 8.230 nan 0.000 0.441 302 A N 0.269 123.181 122.820 0.154 0.000 1.883 302 A HA -0.239 4.081 4.320 0.000 0.000 0.217 302 A C 2.519 180.158 177.584 0.092 0.000 1.186 302 A CA 1.865 53.977 52.037 0.126 0.000 0.624 302 A CB -0.731 18.319 19.000 0.082 0.000 0.822 302 A HN 0.412 nan 8.150 nan 0.000 0.444 303 A N 0.310 123.183 122.820 0.088 0.000 1.908 303 A HA -0.152 4.168 4.320 0.000 0.000 0.218 303 A C 2.544 180.172 177.584 0.073 0.000 1.181 303 A CA 2.679 54.785 52.037 0.114 0.000 0.627 303 A CB -1.044 18.055 19.000 0.164 0.000 0.818 303 A HN 1.058 nan 8.150 nan 0.000 0.445 304 S N -0.025 115.611 115.700 -0.107 0.000 2.387 304 S HA -0.159 4.311 4.470 0.000 0.000 0.226 304 S C 1.441 175.924 174.600 -0.196 0.000 1.026 304 S CA 1.310 59.215 58.200 -0.490 0.000 0.972 304 S CB -0.505 62.150 63.200 -0.908 0.000 0.814 304 S HN 0.500 nan 8.310 nan 0.000 0.477 305 D N 1.757 122.139 120.400 -0.031 0.000 2.097 305 D HA -0.044 4.596 4.640 0.000 0.000 0.195 305 D C 2.164 178.584 176.300 0.200 0.000 0.989 305 D CA 1.129 55.190 54.000 0.101 0.000 0.827 305 D CB -0.717 40.210 40.800 0.212 0.000 0.966 305 D HN 0.317 nan 8.370 nan 0.000 0.456 306 V N 0.600 120.601 119.914 0.144 0.000 2.343 306 V HA -0.219 3.901 4.120 0.000 0.000 0.247 306 V C 2.598 178.801 176.094 0.183 0.000 1.051 306 V CA 1.859 64.244 62.300 0.142 0.000 1.036 306 V CB -0.496 31.387 31.823 0.100 0.000 0.654 306 V HN 0.201 nan 8.190 nan 0.000 0.451 307 S N -0.618 115.192 115.700 0.183 0.000 2.368 307 S HA -0.226 4.244 4.470 0.000 0.000 0.225 307 S C 2.079 176.811 174.600 0.220 0.000 1.030 307 S CA 2.416 60.776 58.200 0.267 0.000 0.999 307 S CB -0.360 63.059 63.200 0.364 0.000 0.844 307 S HN 0.713 nan 8.310 nan 0.000 0.459 308 T N 2.623 117.263 114.554 0.144 0.000 2.701 308 T HA -0.038 4.312 4.350 0.000 0.000 0.263 308 T C 1.712 176.504 174.700 0.153 0.000 1.040 308 T CA 1.376 63.553 62.100 0.129 0.000 1.147 308 T CB -0.597 68.316 68.868 0.075 0.000 0.865 308 T HN 0.279 nan 8.240 nan 0.000 0.426 309 L N 0.690 122.035 121.223 0.203 0.000 2.012 309 L HA -0.104 4.236 4.340 0.000 0.000 0.210 309 L C 2.218 179.027 176.870 -0.103 0.000 1.073 309 L CA 1.789 56.568 54.840 -0.101 0.000 0.748 309 L CB -1.051 40.868 42.059 -0.234 0.000 0.891 309 L HN 0.372 nan 8.230 nan 0.000 0.431 310 Y N 0.482 120.740 120.300 -0.070 0.000 2.081 310 Y HA -0.296 4.254 4.550 0.000 0.000 0.280 310 Y C 2.677 178.556 175.900 -0.036 0.000 1.163 310 Y CA 2.148 60.221 58.100 -0.045 0.000 1.135 310 Y CB -0.486 37.974 38.460 0.001 0.000 0.970 310 Y HN 0.144 nan 8.280 nan 0.000 0.498 311 R N -0.027 120.220 120.500 -0.422 0.000 2.096 311 R HA -0.121 4.219 4.340 0.000 0.000 0.235 311 R C 2.342 178.475 176.300 -0.278 0.000 1.127 311 R CA 1.721 57.561 56.100 -0.434 0.000 0.968 311 R CB -0.421 29.762 30.300 -0.196 0.000 0.861 311 R HN 0.417 nan 8.270 nan 0.000 0.440 312 L N 0.184 121.282 121.223 -0.208 0.000 2.109 312 L HA -0.136 4.204 4.340 0.000 0.000 0.207 312 L C 2.164 178.876 176.870 -0.264 0.000 1.086 312 L CA 0.984 55.700 54.840 -0.208 0.000 0.760 312 L CB -0.258 41.686 42.059 -0.192 0.000 0.910 312 L HN 0.182 nan 8.230 nan 0.000 0.437 313 L N -0.863 120.191 121.223 -0.283 0.000 2.179 313 L HA -0.164 4.176 4.340 0.000 0.000 0.208 313 L C 2.447 179.299 176.870 -0.029 0.000 1.096 313 L CA 0.714 55.429 54.840 -0.209 0.000 0.779 313 L CB -0.254 41.721 42.059 -0.140 0.000 0.922 313 L HN 0.239 nan 8.230 nan 0.000 0.443 314 L N -0.134 121.015 121.223 -0.122 0.000 1.994 314 L HA -0.259 4.081 4.340 0.000 0.000 0.208 314 L C 2.721 179.565 176.870 -0.043 0.000 1.071 314 L CA 1.591 56.382 54.840 -0.081 0.000 0.745 314 L CB -0.244 41.646 42.059 -0.281 0.000 0.892 314 L HN 0.250 nan 8.230 nan 0.000 0.431 315 K N -0.537 119.799 120.400 -0.106 0.000 2.063 315 K HA -0.198 4.123 4.320 0.000 0.000 0.208 315 K C 2.034 178.587 176.600 -0.079 0.000 1.048 315 K CA 1.443 57.680 56.287 -0.084 0.000 0.928 315 K CB -0.211 32.230 32.500 -0.097 0.000 0.713 315 K HN 0.369 nan 8.250 nan 0.000 0.442 316 A N 0.449 123.190 122.820 -0.132 0.000 1.898 316 A HA -0.152 4.168 4.320 0.000 0.000 0.216 316 A C 1.875 179.341 177.584 -0.198 0.000 1.181 316 A CA 1.239 53.161 52.037 -0.192 0.000 0.620 316 A CB -0.529 18.274 19.000 -0.328 0.000 0.819 316 A HN 0.225 nan 8.150 nan 0.000 0.442 317 Y N -0.097 120.197 120.300 -0.009 0.000 2.153 317 Y HA -0.076 4.475 4.550 0.000 0.000 0.289 317 Y C 2.690 178.593 175.900 0.005 0.000 1.119 317 Y CA 1.763 59.874 58.100 0.019 0.000 1.116 317 Y CB -0.307 38.167 38.460 0.022 0.000 1.004 317 Y HN 0.424 nan 8.280 nan 0.000 0.501 318 R N 0.477 121.067 120.500 0.150 0.000 2.153 318 R HA -0.027 4.313 4.340 0.000 0.000 0.218 318 R C 1.050 177.372 176.300 0.037 0.000 1.072 318 R CA 1.760 57.907 56.100 0.078 0.000 0.990 318 R CB -0.290 30.041 30.300 0.052 0.000 0.889 318 R HN 0.329 nan 8.270 nan 0.000 0.452 319 E N -0.151 120.057 120.200 0.013 0.000 2.498 319 E HA 0.142 4.492 4.350 0.000 0.000 0.203 319 E C 0.264 176.858 176.600 -0.009 0.000 1.013 319 E CA 0.230 56.628 56.400 -0.003 0.000 0.927 319 E CB 1.066 30.756 29.700 -0.016 0.000 1.012 319 E HN 0.605 nan 8.360 nan 0.000 0.482 320 G N 2.777 111.569 108.800 -0.013 0.000 2.225 320 G HA2 -0.327 3.633 3.960 0.000 0.000 0.267 320 G HA3 -0.327 3.633 3.960 0.000 0.000 0.267 320 G C 0.376 175.257 174.900 -0.032 0.000 1.024 320 G CA 0.100 45.186 45.100 -0.022 0.000 0.784 320 G HN 0.160 nan 8.290 nan 0.000 0.507 321 R N 0.331 120.804 120.500 -0.044 0.000 3.863 321 R HA 0.300 4.641 4.340 0.000 0.000 0.304 321 R C 2.006 178.272 176.300 -0.056 0.000 1.485 321 R CA 0.238 56.313 56.100 -0.042 0.000 1.355 321 R CB 0.162 30.438 30.300 -0.039 0.000 1.457 321 R HN 0.312 nan 8.270 nan 0.000 0.669 322 G N 1.423 110.191 108.800 -0.054 0.000 2.499 322 G HA2 -0.301 3.659 3.960 0.000 0.000 0.221 322 G HA3 -0.301 3.659 3.960 0.000 0.000 0.221 322 G C 1.003 175.896 174.900 -0.012 0.000 1.109 322 G CA 0.668 45.743 45.100 -0.042 0.000 0.749 322 G HN 0.373 nan 8.290 nan 0.000 0.568 323 E N 0.509 120.707 120.200 -0.004 0.000 2.150 323 E HA -0.031 4.319 4.350 0.000 0.000 0.193 323 E C 2.351 178.959 176.600 0.012 0.000 0.985 323 E CA 0.415 56.823 56.400 0.013 0.000 0.814 323 E CB -0.384 29.321 29.700 0.009 0.000 0.752 323 E HN 0.460 nan 8.360 nan 0.000 0.466 324 L N 0.379 121.595 121.223 -0.012 0.000 2.265 324 L HA -0.138 4.203 4.340 0.000 0.000 0.215 324 L C 1.997 178.868 176.870 0.002 0.000 1.117 324 L CA 0.648 55.482 54.840 -0.011 0.000 0.782 324 L CB -0.507 41.532 42.059 -0.033 0.000 0.914 324 L HN 0.164 nan 8.230 nan 0.000 0.441 325 L N -0.436 120.776 121.223 -0.018 0.000 2.353 325 L HA -0.163 4.177 4.340 0.000 0.000 0.220 325 L C 2.594 179.575 176.870 0.186 0.000 1.133 325 L CA 0.652 55.495 54.840 0.004 0.000 0.798 325 L CB -0.469 41.525 42.059 -0.108 0.000 0.922 325 L HN 0.253 nan 8.230 nan 0.000 0.445 326 E N 0.974 121.255 120.200 0.136 0.000 2.268 326 E HA -0.182 4.168 4.350 0.000 0.000 0.195 326 E C 2.031 178.719 176.600 0.145 0.000 0.995 326 E CA 0.654 57.140 56.400 0.143 0.000 0.836 326 E CB 0.112 29.864 29.700 0.087 0.000 0.763 326 E HN 0.559 nan 8.360 nan 0.000 0.491 327 R N -0.559 120.015 120.500 0.122 0.000 2.310 327 R HA -0.042 4.298 4.340 0.000 0.000 0.202 327 R C 1.803 178.172 176.300 0.116 0.000 0.933 327 R CA 0.002 56.158 56.100 0.093 0.000 1.054 327 R CB -0.522 29.808 30.300 0.049 0.000 0.985 327 R HN 0.046 nan 8.270 nan 0.000 0.489 328 Y N 2.077 122.414 120.300 0.062 0.000 2.030 328 Y HA -0.254 4.296 4.550 0.000 0.000 0.274 328 Y C 2.212 178.159 175.900 0.078 0.000 1.153 328 Y CA 2.483 60.623 58.100 0.065 0.000 1.115 328 Y CB -0.411 38.131 38.460 0.137 0.000 0.969 328 Y HN 0.094 nan 8.280 nan 0.000 0.488 329 S N 0.443 116.147 115.700 0.007 0.000 2.370 329 S HA -0.234 4.236 4.470 0.000 0.000 0.226 329 S C 2.250 176.795 174.600 -0.093 0.000 1.033 329 S CA 1.128 59.277 58.200 -0.086 0.000 1.011 329 S CB -0.944 62.297 63.200 0.068 0.000 0.852 329 S HN 0.655 nan 8.310 nan 0.000 0.457 330 A N 1.451 124.251 122.820 -0.033 0.000 1.902 330 A HA -0.053 4.267 4.320 0.000 0.000 0.217 330 A C 2.083 179.631 177.584 -0.059 0.000 1.181 330 A CA 1.243 53.266 52.037 -0.023 0.000 0.623 330 A CB -0.715 18.286 19.000 0.001 0.000 0.818 330 A HN 0.471 nan 8.150 nan 0.000 0.443 331 I N -0.501 120.016 120.570 -0.088 0.000 2.113 331 I HA -0.343 3.827 4.170 0.000 0.000 0.238 331 I C 2.590 178.612 176.117 -0.160 0.000 1.070 331 I CA 1.474 62.711 61.300 -0.105 0.000 1.332 331 I CB -0.624 37.325 38.000 -0.084 0.000 1.044 331 I HN 0.383 nan 8.210 nan 0.000 0.402 332 C N 0.706 119.843 119.300 -0.271 0.000 2.413 332 C HA -0.140 4.320 4.460 0.000 0.000 0.276 332 C C 2.742 177.606 174.990 -0.210 0.000 1.248 332 C CA 0.568 59.412 59.018 -0.289 0.000 1.742 332 C CB -1.124 26.352 27.740 -0.439 0.000 2.017 332 C HN 0.458 nan 8.230 nan 0.000 0.481 333 L N 0.163 121.295 121.223 -0.153 0.000 2.191 333 L HA -0.139 4.201 4.340 0.000 0.000 0.212 333 L C 2.853 179.725 176.870 0.004 0.000 1.103 333 L CA 1.272 56.066 54.840 -0.078 0.000 0.769 333 L CB -0.612 41.456 42.059 0.015 0.000 0.908 333 L HN 0.356 nan 8.230 nan 0.000 0.438 334 R N -0.220 120.272 120.500 -0.013 0.000 2.083 334 R HA -0.208 4.132 4.340 0.000 0.000 0.237 334 R C 2.462 178.756 176.300 -0.009 0.000 1.137 334 R CA 1.730 57.834 56.100 0.008 0.000 0.951 334 R CB -0.288 29.999 30.300 -0.021 0.000 0.851 334 R HN 0.254 nan 8.270 nan 0.000 0.434 335 R N 0.656 121.110 120.500 -0.076 0.000 2.066 335 R HA -0.081 4.259 4.340 0.000 0.000 0.232 335 R C 2.234 178.447 176.300 -0.145 0.000 1.131 335 R CA 1.328 57.363 56.100 -0.108 0.000 0.955 335 R CB -0.222 29.981 30.300 -0.162 0.000 0.851 335 R HN 0.139 nan 8.270 nan 0.000 0.432 336 I N -0.641 119.782 120.570 -0.245 0.000 2.091 336 I HA -0.338 3.832 4.170 0.000 0.000 0.239 336 I C 1.987 177.903 176.117 -0.335 0.000 1.061 336 I CA 1.798 62.848 61.300 -0.417 0.000 1.317 336 I CB -0.385 37.243 38.000 -0.619 0.000 1.031 336 I HN 0.334 nan 8.210 nan 0.000 0.401 337 W N 0.888 122.092 121.300 -0.160 0.000 2.338 337 W HA -0.233 4.428 4.660 0.000 0.000 0.304 337 W C 2.635 179.108 176.519 -0.076 0.000 1.212 337 W CA 0.686 57.946 57.345 -0.142 0.000 1.264 337 W CB -0.156 29.196 29.460 -0.180 0.000 1.142 337 W HN -0.080 nan 8.180 nan 0.000 0.512 338 K N 0.069 120.556 120.400 0.145 0.000 2.097 338 K HA -0.070 4.250 4.320 0.000 0.000 0.205 338 K C 2.062 178.736 176.600 0.123 0.000 1.050 338 K CA 1.525 57.879 56.287 0.113 0.000 0.938 338 K CB -0.821 31.710 32.500 0.053 0.000 0.718 338 K HN 0.083 nan 8.250 nan 0.000 0.442 339 A N 0.780 123.634 122.820 0.057 0.000 1.929 339 A HA -0.099 4.221 4.320 0.000 0.000 0.216 339 A C 1.852 179.512 177.584 0.127 0.000 1.176 339 A CA 1.161 53.249 52.037 0.085 0.000 0.628 339 A CB -0.238 18.750 19.000 -0.020 0.000 0.816 339 A HN 0.180 nan 8.150 nan 0.000 0.444 340 E N -0.255 119.975 120.200 0.050 0.000 2.072 340 E HA -0.190 4.161 4.350 0.000 0.000 0.191 340 E C 2.217 178.981 176.600 0.273 0.000 0.985 340 E CA 0.962 57.412 56.400 0.084 0.000 0.801 340 E CB -0.303 29.354 29.700 -0.073 0.000 0.750 340 E HN 0.620 nan 8.360 nan 0.000 0.452 341 R N 0.156 120.847 120.500 0.319 0.000 2.066 341 R HA -0.141 4.199 4.340 0.000 0.000 0.232 341 R C 2.338 178.959 176.300 0.536 0.000 1.131 341 R CA 1.054 57.410 56.100 0.426 0.000 0.955 341 R CB -0.418 30.065 30.300 0.304 0.000 0.851 341 R HN 0.116 nan 8.270 nan 0.000 0.432 342 F N 1.525 121.628 119.950 0.255 0.000 2.095 342 F HA -0.173 4.354 4.527 0.000 0.000 0.298 342 F C 2.254 178.215 175.800 0.268 0.000 1.104 342 F CA 1.913 60.053 58.000 0.234 0.000 1.232 342 F CB -0.526 38.551 39.000 0.129 0.000 0.987 342 F HN -0.032 nan 8.300 nan 0.000 0.475 343 S N -0.188 115.546 115.700 0.058 0.000 2.370 343 S HA -0.274 4.196 4.470 0.000 0.000 0.226 343 S C 1.603 176.190 174.600 -0.021 0.000 1.033 343 S CA 1.516 59.679 58.200 -0.062 0.000 1.011 343 S CB -1.068 62.148 63.200 0.027 0.000 0.852 343 S HN 0.754 nan 8.310 nan 0.000 0.457 344 W N 1.018 122.327 121.300 0.014 0.000 2.355 344 W HA -0.150 4.510 4.660 0.000 0.000 0.309 344 W C 2.026 178.575 176.519 0.049 0.000 1.206 344 W CA 1.216 58.615 57.345 0.090 0.000 1.284 344 W CB -0.840 28.732 29.460 0.186 0.000 1.145 344 W HN 0.380 nan 8.180 nan 0.000 0.502 345 W N 1.149 122.173 121.300 -0.460 0.000 2.332 345 W HA -0.293 4.367 4.660 0.000 0.000 0.321 345 W C 2.444 178.615 176.519 -0.581 0.000 1.219 345 W CA 3.068 59.972 57.345 -0.735 0.000 1.277 345 W CB -0.838 28.424 29.460 -0.329 0.000 1.161 345 W HN -0.181 nan 8.180 nan 0.000 0.476 346 M N 0.130 119.427 119.600 -0.505 0.000 2.082 346 M HA -0.230 4.251 4.480 0.000 0.000 0.258 346 M C 1.851 177.827 176.300 -0.539 0.000 1.069 346 M CA 2.492 57.413 55.300 -0.631 0.000 1.102 346 M CB -1.876 30.381 32.600 -0.571 0.000 1.336 346 M HN 0.029 nan 8.290 nan 0.000 0.404 347 T N 0.591 114.890 114.554 -0.424 0.000 2.746 347 T HA -0.110 4.240 4.350 0.000 0.000 0.267 347 T C 1.920 176.534 174.700 -0.143 0.000 1.039 347 T CA 2.045 63.961 62.100 -0.307 0.000 1.142 347 T CB -0.391 68.163 68.868 -0.523 0.000 0.866 347 T HN 0.607 nan 8.240 nan 0.000 0.444 348 S N 1.661 117.141 115.700 -0.366 0.000 2.428 348 S HA -0.066 4.404 4.470 0.000 0.000 0.230 348 S C 2.244 176.679 174.600 -0.275 0.000 1.014 348 S CA 1.023 59.084 58.200 -0.231 0.000 0.957 348 S CB -0.663 62.170 63.200 -0.612 0.000 0.784 348 S HN 0.490 nan 8.310 nan 0.000 0.499 349 V N -1.090 118.473 119.914 -0.585 0.000 2.878 349 V HA 0.345 4.466 4.120 0.000 0.000 0.250 349 V C 2.000 177.909 176.094 -0.307 0.000 1.075 349 V CA 0.743 62.712 62.300 -0.552 0.000 1.096 349 V CB -0.766 30.473 31.823 -0.974 0.000 0.724 349 V HN 0.473 nan 8.190 nan 0.000 0.467 350 L N -0.662 120.416 121.223 -0.242 0.000 2.513 350 L HA 0.364 4.704 4.340 0.000 0.000 0.222 350 L C 0.753 177.518 176.870 -0.175 0.000 1.096 350 L CA 0.072 54.827 54.840 -0.141 0.000 0.857 350 L CB -0.196 41.781 42.059 -0.137 0.000 1.026 350 L HN 0.396 nan 8.230 nan 0.000 0.469 351 H N -0.408 118.535 119.070 -0.212 0.000 2.496 351 H HA 0.399 4.955 4.556 0.000 0.000 0.342 351 H C -0.085 175.100 175.328 -0.239 0.000 1.170 351 H CA -0.842 54.957 56.048 -0.416 0.000 1.274 351 H CB 0.797 29.938 29.762 -1.035 0.000 1.538 351 H HN -0.138 nan 8.280 nan 0.000 0.542 352 R N 1.876 122.230 120.500 -0.243 0.000 2.204 352 R HA 0.304 4.644 4.340 0.000 0.000 0.341 352 R C -1.784 174.458 176.300 -0.097 0.000 1.035 352 R CA -0.229 55.830 56.100 -0.069 0.000 0.887 352 R CB -0.390 29.878 30.300 -0.053 0.000 1.114 352 R HN 0.322 nan 8.270 nan 0.000 0.473 353 F N 5.625 125.644 119.950 0.115 0.000 2.399 353 F HA 0.479 5.006 4.527 0.000 0.000 0.334 353 F C -1.451 174.459 175.800 0.182 0.000 1.097 353 F CA -2.342 55.815 58.000 0.262 0.000 1.076 353 F CB 1.244 40.400 39.000 0.261 0.000 1.162 353 F HN 0.539 nan 8.300 nan 0.000 0.495 354 P HA 0.045 nan 4.420 nan 0.000 0.272 354 P C -0.832 176.598 177.300 0.217 0.000 1.230 354 P CA -0.166 63.075 63.100 0.236 0.000 0.788 354 P CB 0.460 32.285 31.700 0.208 0.000 0.949 355 D N -1.110 119.383 120.400 0.154 0.000 2.890 355 D HA -0.124 4.516 4.640 0.000 0.000 0.226 355 D C -0.596 175.781 176.300 0.128 0.000 1.207 355 D CA 1.243 55.317 54.000 0.124 0.000 0.764 355 D CB -1.917 38.948 40.800 0.108 0.000 0.948 355 D HN 0.262 nan 8.370 nan 0.000 0.404 356 T N 1.310 115.941 114.554 0.128 0.000 2.786 356 T HA 0.284 4.634 4.350 0.000 0.000 0.283 356 T C 0.306 175.063 174.700 0.096 0.000 0.992 356 T CA -1.022 61.146 62.100 0.114 0.000 0.954 356 T CB 1.702 70.652 68.868 0.135 0.000 0.934 356 T HN 0.241 nan 8.240 nan 0.000 0.440 357 D N 2.507 122.966 120.400 0.098 0.000 2.384 357 D HA 0.214 4.855 4.640 0.000 0.000 0.244 357 D C 1.459 177.821 176.300 0.105 0.000 1.251 357 D CA -0.495 53.567 54.000 0.103 0.000 0.961 357 D CB 0.850 41.719 40.800 0.115 0.000 1.116 357 D HN 0.430 nan 8.370 nan 0.000 0.484 358 A N 0.720 123.604 122.820 0.107 0.000 1.908 358 A HA -0.178 4.143 4.320 0.000 0.000 0.218 358 A C 2.038 179.685 177.584 0.104 0.000 1.181 358 A CA 1.448 53.541 52.037 0.094 0.000 0.627 358 A CB -1.075 17.980 19.000 0.092 0.000 0.818 358 A HN 0.618 nan 8.150 nan 0.000 0.445 359 F N 1.720 121.687 119.950 0.028 0.000 2.025 359 F HA -0.258 4.269 4.527 0.000 0.000 0.297 359 F C 2.890 178.706 175.800 0.027 0.000 1.132 359 F CA 2.422 60.438 58.000 0.026 0.000 1.191 359 F CB -0.667 38.347 39.000 0.023 0.000 0.963 359 F HN 0.315 nan 8.300 nan 0.000 0.481 360 S N -0.113 115.570 115.700 -0.028 0.000 2.387 360 S HA -0.289 4.181 4.470 0.000 0.000 0.230 360 S C 1.942 176.475 174.600 -0.112 0.000 1.035 360 S CA 1.621 59.775 58.200 -0.076 0.000 1.014 360 S CB -0.840 62.396 63.200 0.060 0.000 0.836 360 S HN 0.698 nan 8.310 nan 0.000 0.466 361 Q N 0.350 120.118 119.800 -0.054 0.000 2.020 361 Q HA -0.045 4.296 4.340 0.000 0.000 0.202 361 Q C 2.654 178.608 176.000 -0.077 0.000 0.982 361 Q CA 1.155 56.937 55.803 -0.035 0.000 0.838 361 Q CB -0.275 28.466 28.738 0.005 0.000 0.899 361 Q HN 0.478 nan 8.270 nan 0.000 0.423 362 R N 0.507 120.935 120.500 -0.119 0.000 2.081 362 R HA -0.084 4.256 4.340 0.000 0.000 0.235 362 R C 2.212 178.398 176.300 -0.190 0.000 1.131 362 R CA 0.845 56.866 56.100 -0.131 0.000 0.960 362 R CB -0.471 29.750 30.300 -0.131 0.000 0.856 362 R HN 0.288 nan 8.270 nan 0.000 0.436 363 I N 1.280 121.640 120.570 -0.350 0.000 2.286 363 I HA -0.263 3.908 4.170 0.000 0.000 0.248 363 I C 2.530 178.564 176.117 -0.138 0.000 1.115 363 I CA 1.155 62.281 61.300 -0.291 0.000 1.392 363 I CB -1.099 36.661 38.000 -0.399 0.000 1.065 363 I HN 0.294 nan 8.210 nan 0.000 0.418 364 Q N 0.539 120.260 119.800 -0.132 0.000 2.061 364 Q HA -0.283 4.057 4.340 0.000 0.000 0.204 364 Q C 2.287 178.233 176.000 -0.090 0.000 0.984 364 Q CA 2.043 57.780 55.803 -0.110 0.000 0.846 364 Q CB -0.050 28.636 28.738 -0.088 0.000 0.902 364 Q HN 0.544 nan 8.270 nan 0.000 0.421 365 Q N -0.725 119.046 119.800 -0.049 0.000 2.050 365 Q HA -0.155 4.186 4.340 0.000 0.000 0.202 365 Q C 1.850 177.851 176.000 0.002 0.000 0.980 365 Q CA 2.174 57.979 55.803 0.004 0.000 0.840 365 Q CB 0.029 28.805 28.738 0.064 0.000 0.898 365 Q HN 0.422 nan 8.270 nan 0.000 0.424 366 T N 1.071 115.632 114.554 0.013 0.000 2.746 366 T HA -0.137 4.213 4.350 0.000 0.000 0.267 366 T C 1.498 176.275 174.700 0.127 0.000 1.039 366 T CA 1.216 63.352 62.100 0.060 0.000 1.142 366 T CB -0.193 68.693 68.868 0.030 0.000 0.866 366 T HN 0.311 nan 8.240 nan 0.000 0.444 367 E N 1.091 121.369 120.200 0.129 0.000 2.058 367 E HA -0.079 4.271 4.350 0.000 0.000 0.194 367 E C 2.341 179.126 176.600 0.309 0.000 0.997 367 E CA 0.910 57.512 56.400 0.337 0.000 0.801 367 E CB -0.434 29.413 29.700 0.246 0.000 0.746 367 E HN 0.466 nan 8.360 nan 0.000 0.450 368 L N 0.930 122.124 121.223 -0.048 0.000 2.017 368 L HA -0.210 4.130 4.340 0.000 0.000 0.208 368 L C 2.446 179.130 176.870 -0.310 0.000 1.073 368 L CA 1.366 55.983 54.840 -0.372 0.000 0.745 368 L CB -0.463 41.019 42.059 -0.961 0.000 0.894 368 L HN 0.127 nan 8.230 nan 0.000 0.432 369 E N -0.850 119.258 120.200 -0.154 0.000 2.110 369 E HA -0.277 4.073 4.350 0.000 0.000 0.193 369 E C 2.001 178.668 176.600 0.112 0.000 0.988 369 E CA 1.584 58.047 56.400 0.105 0.000 0.804 369 E CB -0.252 29.570 29.700 0.204 0.000 0.745 369 E HN 0.465 nan 8.360 nan 0.000 0.458 370 Y N 0.489 120.812 120.300 0.038 0.000 2.109 370 Y HA -0.258 4.292 4.550 0.000 0.000 0.285 370 Y C 1.912 177.767 175.900 -0.075 0.000 1.131 370 Y CA 1.521 59.601 58.100 -0.033 0.000 1.121 370 Y CB -0.581 37.821 38.460 -0.096 0.000 0.987 370 Y HN -0.034 nan 8.280 nan 0.000 0.495 371 Y N 0.090 120.280 120.300 -0.183 0.000 2.274 371 Y HA -0.174 4.376 4.550 0.000 0.000 0.290 371 Y C 2.245 178.044 175.900 -0.170 0.000 1.145 371 Y CA 1.529 59.496 58.100 -0.221 0.000 1.203 371 Y CB -0.372 38.140 38.460 0.086 0.000 0.984 371 Y HN 0.142 nan 8.280 nan 0.000 0.533 372 L N -1.517 119.723 121.223 0.028 0.000 2.492 372 L HA 0.050 4.390 4.340 0.000 0.000 0.223 372 L C 2.267 179.144 176.870 0.011 0.000 1.132 372 L CA 0.801 55.669 54.840 0.047 0.000 0.850 372 L CB -0.441 41.679 42.059 0.103 0.000 0.966 372 L HN 0.262 nan 8.230 nan 0.000 0.454 373 G N -1.328 107.431 108.800 -0.068 0.000 2.656 373 G HA2 -0.066 3.894 3.960 0.000 0.000 0.211 373 G HA3 -0.066 3.894 3.960 0.000 0.000 0.211 373 G C 0.662 175.479 174.900 -0.138 0.000 1.137 373 G CA 0.175 45.234 45.100 -0.069 0.000 0.802 373 G HN 0.230 nan 8.290 nan 0.000 0.527 374 S N -0.285 115.235 115.700 -0.300 0.000 2.525 374 S HA 0.345 4.815 4.470 0.000 0.000 0.290 374 S C 0.981 175.470 174.600 -0.185 0.000 1.152 374 S CA -0.431 57.603 58.200 -0.277 0.000 1.072 374 S CB 1.674 64.502 63.200 -0.619 0.000 1.027 374 S HN 0.115 nan 8.310 nan 0.000 0.500 375 E N 2.833 122.972 120.200 -0.101 0.000 2.153 375 E HA -0.110 4.240 4.350 0.000 0.000 0.194 375 E C 2.065 178.626 176.600 -0.064 0.000 0.988 375 E CA 1.374 57.737 56.400 -0.061 0.000 0.811 375 E CB -0.366 29.315 29.700 -0.033 0.000 0.746 375 E HN 0.764 nan 8.360 nan 0.000 0.466 376 A N 0.743 123.517 122.820 -0.078 0.000 1.872 376 A HA -0.037 4.283 4.320 0.000 0.000 0.214 376 A C 2.473 180.009 177.584 -0.081 0.000 1.187 376 A CA 1.725 53.729 52.037 -0.056 0.000 0.614 376 A CB -0.972 18.015 19.000 -0.022 0.000 0.826 376 A HN 0.334 nan 8.150 nan 0.000 0.442 377 G N -0.125 108.542 108.800 -0.221 0.000 2.418 377 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 377 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 377 G C 1.572 176.476 174.900 0.006 0.000 1.158 377 G CA 1.052 46.005 45.100 -0.245 0.000 0.771 377 G HN 0.410 nan 8.290 nan 0.000 0.545 378 L N 0.622 121.815 121.223 -0.050 0.000 2.046 378 L HA -0.084 4.256 4.340 0.000 0.000 0.208 378 L C 3.422 180.300 176.870 0.014 0.000 1.077 378 L CA 1.043 55.886 54.840 0.005 0.000 0.747 378 L CB -0.396 41.655 42.059 -0.014 0.000 0.896 378 L HN 0.320 nan 8.230 nan 0.000 0.432 379 A N 0.043 122.861 122.820 -0.005 0.000 1.972 379 A HA -0.229 4.091 4.320 0.000 0.000 0.219 379 A C 2.414 179.991 177.584 -0.012 0.000 1.169 379 A CA 2.236 54.269 52.037 -0.006 0.000 0.635 379 A CB -0.916 18.077 19.000 -0.010 0.000 0.810 379 A HN 0.560 nan 8.150 nan 0.000 0.446 380 T N -1.612 112.942 114.554 -0.000 0.000 2.821 380 T HA -0.044 4.306 4.350 0.000 0.000 0.267 380 T C 1.818 176.467 174.700 -0.086 0.000 1.046 380 T CA 1.370 63.453 62.100 -0.029 0.000 1.139 380 T CB -0.542 68.335 68.868 0.017 0.000 0.871 380 T HN 0.364 nan 8.240 nan 0.000 0.454 381 I N 2.020 122.581 120.570 -0.015 0.000 2.133 381 I HA -0.020 4.150 4.170 0.000 0.000 0.238 381 I C 3.286 179.406 176.117 0.006 0.000 1.074 381 I CA 1.111 62.447 61.300 0.059 0.000 1.342 381 I CB -0.779 37.318 38.000 0.161 0.000 1.053 381 I HN 0.317 nan 8.210 nan 0.000 0.404 382 A N 1.446 124.278 122.820 0.020 0.000 1.892 382 A HA -0.291 4.030 4.320 0.000 0.000 0.218 382 A C 2.281 179.861 177.584 -0.006 0.000 1.188 382 A CA 2.356 54.413 52.037 0.033 0.000 0.631 382 A CB -0.958 18.059 19.000 0.029 0.000 0.822 382 A HN 0.673 nan 8.150 nan 0.000 0.447 383 E N -0.752 119.411 120.200 -0.061 0.000 2.150 383 E HA -0.183 4.168 4.350 0.000 0.000 0.193 383 E C 1.604 178.098 176.600 -0.176 0.000 0.985 383 E CA 1.179 57.529 56.400 -0.083 0.000 0.814 383 E CB -0.412 29.247 29.700 -0.068 0.000 0.752 383 E HN 0.631 nan 8.360 nan 0.000 0.466 384 N N -0.119 118.366 118.700 -0.359 0.000 2.207 384 N HA -0.126 4.615 4.740 0.000 0.000 0.182 384 N C 1.673 176.771 175.510 -0.687 0.000 1.020 384 N CA 1.021 53.638 53.050 -0.723 0.000 0.858 384 N CB -0.276 37.326 38.487 -1.476 0.000 0.991 384 N HN 0.223 nan 8.380 nan 0.000 0.427 385 Y N 2.419 122.381 120.300 -0.563 0.000 2.145 385 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 385 Y C 2.492 178.381 175.900 -0.019 0.000 1.145 385 Y CA 1.446 59.477 58.100 -0.114 0.000 1.148 385 Y CB -0.331 38.182 38.460 0.089 0.000 0.981 385 Y HN -0.098 nan 8.280 nan 0.000 0.507 386 V N -1.847 118.107 119.914 0.066 0.000 2.626 386 V HA 0.211 4.331 4.120 0.000 0.000 0.252 386 V C 0.967 177.051 176.094 -0.017 0.000 1.067 386 V CA 0.947 63.278 62.300 0.051 0.000 1.081 386 V CB -1.343 30.520 31.823 0.068 0.000 0.686 386 V HN 0.699 nan 8.190 nan 0.000 0.468 387 G N -0.143 108.620 108.800 -0.060 0.000 2.906 387 G HA2 0.089 4.049 3.960 0.000 0.000 0.686 387 G HA3 0.089 4.049 3.960 0.000 0.000 0.686 387 G C -1.198 173.693 174.900 -0.014 0.000 1.170 387 G CA -0.374 44.706 45.100 -0.033 0.000 0.775 387 G HN 0.411 nan 8.290 nan 0.000 0.630 388 L N 3.877 125.094 121.223 -0.011 0.000 2.418 388 L HA 0.569 4.909 4.340 0.000 0.000 0.265 388 L C -0.853 176.062 176.870 0.076 0.000 1.143 388 L CA -1.819 53.024 54.840 0.004 0.000 0.809 388 L CB 0.150 42.198 42.059 -0.018 0.000 1.124 388 L HN 0.585 nan 8.230 nan 0.000 0.456 389 P HA -0.110 nan 4.420 nan 0.000 0.267 389 P C -1.151 176.274 177.300 0.208 0.000 1.195 389 P CA 0.183 63.343 63.100 0.100 0.000 0.773 389 P CB 0.161 31.893 31.700 0.053 0.000 0.837 390 Y N 0.609 120.905 120.300 -0.008 0.000 2.301 390 Y HA 0.153 4.703 4.550 0.000 0.000 0.325 390 Y C 1.518 177.415 175.900 -0.005 0.000 1.203 390 Y CA -0.855 57.242 58.100 -0.005 0.000 1.255 390 Y CB 0.514 38.978 38.460 0.007 0.000 1.232 390 Y HN 0.432 nan 8.280 nan 0.000 0.501 391 E N 0.000 120.268 120.200 0.114 0.000 2.725 391 E HA 0.000 4.350 4.350 0.000 0.000 0.291 391 E CA 0.000 56.434 56.400 0.057 0.000 0.976 391 E CB 0.000 29.705 29.700 0.008 0.000 0.812 391 E HN 0.000 nan 8.360 nan 0.000 0.440