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 3o83_1_A DATA FIRST_RESID 3 DATA SEQUENCE KQLIEFVRWS PERAQHYRNK GYWIDQPLTR ILTVGVQSHP HSLAIICGER DATA SEQUENCE QLSYIELDRL STNLATRLAE KGLGKGDTAL VQLPNVAEFY IVFFALLKAG DATA SEQUENCE VVVLNALYSH RQYELNAFIK QIQPKLLIGS RQHEVFSNNQ FIDSLHDVNL DATA SEQUENCE SPEIILMLNH QATDFGLLDW IETPAETFVD FSSTPADEVA FFQLSGGXXG DATA SEQUENCE TPKLIPRTHN DYDYSVRASA EICGLNSNTR LLCALPAPHN FMLSSPGALG DATA SEQUENCE VLHAGGCVVM APNPEPLNCF SIIQRHQVNM ASLVPSAVIM WLEKAAQYKD DATA SEQUENCE QIQSLKLLQV GGASFPESLA RQVPEVLNCK LQQVFGMAEG LVNYTRLDDS DATA SEQUENCE DEQIFTTQGR PISSDDEIKI VDEQYREVPE GEIGMLATRG PYTFCGYYQS DATA SEQUENCE PEHNSQVFDE DNYYYSGDLV QRTPDGNLRV VGRIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.625 176.600 0.042 0.000 0.988 3 K CA 0.000 56.306 56.287 0.032 0.000 0.838 3 K CB 0.000 32.517 32.500 0.029 0.000 1.064 4 Q N 1.532 121.361 119.800 0.048 0.000 2.322 4 Q HA 0.520 4.856 4.340 -0.006 0.000 0.256 4 Q C -0.286 175.759 176.000 0.076 0.000 0.960 4 Q CA -0.331 55.509 55.803 0.062 0.000 0.934 4 Q CB 1.040 29.815 28.738 0.063 0.000 1.200 4 Q HN 0.561 nan 8.270 nan 0.000 0.435 5 L N 2.416 123.690 121.223 0.086 0.000 2.439 5 L HA 0.183 4.519 4.340 -0.006 0.000 0.269 5 L C 0.708 177.660 176.870 0.138 0.000 1.179 5 L CA -0.783 54.115 54.840 0.096 0.000 0.828 5 L CB 0.289 42.410 42.059 0.103 0.000 1.106 5 L HN 0.374 nan 8.230 nan 0.000 0.467 6 I N 1.994 122.640 120.570 0.127 0.000 2.906 6 I HA -0.114 4.053 4.170 -0.006 0.000 0.302 6 I C 0.798 177.111 176.117 0.327 0.000 1.220 6 I CA 0.632 62.055 61.300 0.205 0.000 1.441 6 I CB -0.413 37.623 38.000 0.060 0.000 1.336 6 I HN 0.665 nan 8.210 nan 0.000 0.565 7 E N 6.220 126.667 120.200 0.412 0.000 2.343 7 E HA 0.518 4.865 4.350 -0.006 0.000 0.269 7 E C -0.731 176.200 176.600 0.552 0.000 1.047 7 E CA -0.157 56.472 56.400 0.382 0.000 0.874 7 E CB 1.148 30.970 29.700 0.202 0.000 1.033 7 E HN 0.457 nan 8.360 nan 0.000 0.409 8 F N -1.534 118.507 119.950 0.152 0.000 2.773 8 F HA 0.481 5.004 4.527 -0.006 0.000 0.314 8 F C -1.612 174.200 175.800 0.019 0.000 1.160 8 F CA -1.395 56.682 58.000 0.129 0.000 0.920 8 F CB 0.667 39.740 39.000 0.122 0.000 1.323 8 F HN 0.076 nan 8.300 nan 0.000 0.457 9 V N 2.889 122.694 119.914 -0.182 0.000 2.432 9 V HA 0.430 4.547 4.120 -0.006 0.000 0.271 9 V C 0.203 175.989 176.094 -0.514 0.000 1.046 9 V CA -0.558 61.503 62.300 -0.398 0.000 0.945 9 V CB 0.691 32.279 31.823 -0.392 0.000 0.992 9 V HN 0.694 nan 8.190 nan 0.000 0.471 10 R N 3.672 123.847 120.500 -0.541 0.000 2.531 10 R HA 0.266 4.603 4.340 -0.006 0.000 0.273 10 R C -0.136 176.149 176.300 -0.025 0.000 1.070 10 R CA -0.444 55.519 56.100 -0.228 0.000 1.112 10 R CB 0.905 31.111 30.300 -0.157 0.000 1.049 10 R HN 0.653 nan 8.270 nan 0.000 0.508 11 W N 1.340 122.729 121.300 0.149 0.000 2.137 11 W HA -0.024 4.634 4.660 -0.004 0.000 0.344 11 W C 0.851 177.401 176.519 0.052 0.000 1.286 11 W CA -0.104 57.331 57.345 0.151 0.000 1.240 11 W CB 0.486 30.145 29.460 0.332 0.000 1.141 11 W HN 0.587 nan 8.180 nan 0.000 0.579 12 S N 1.924 117.744 115.700 0.199 0.000 2.563 12 S HA 0.004 4.470 4.470 -0.006 0.000 0.284 12 S C -1.215 173.436 174.600 0.085 0.000 1.331 12 S CA -0.888 57.364 58.200 0.086 0.000 1.047 12 S CB 0.941 64.157 63.200 0.026 0.000 0.859 12 S HN 0.275 nan 8.310 nan 0.000 0.514 13 P HA -0.127 nan 4.420 nan 0.000 0.220 13 P C 1.287 178.562 177.300 -0.042 0.000 1.148 13 P CA 1.277 64.393 63.100 0.027 0.000 0.803 13 P CB 0.030 31.742 31.700 0.021 0.000 0.782 14 E N 0.372 120.534 120.200 -0.064 0.000 2.072 14 E HA -0.174 4.173 4.350 -0.006 0.000 0.191 14 E C 2.210 178.678 176.600 -0.220 0.000 0.985 14 E CA 0.809 57.140 56.400 -0.115 0.000 0.801 14 E CB -0.097 29.544 29.700 -0.098 0.000 0.750 14 E HN 0.067 nan 8.360 nan 0.000 0.452 15 R N -0.003 120.343 120.500 -0.257 0.000 2.075 15 R HA -0.070 4.267 4.340 -0.006 0.000 0.232 15 R C 2.412 178.170 176.300 -0.903 0.000 1.126 15 R CA 0.988 56.743 56.100 -0.575 0.000 0.963 15 R CB -0.322 29.808 30.300 -0.284 0.000 0.858 15 R HN 0.201 nan 8.270 nan 0.000 0.435 16 A N 1.093 123.624 122.820 -0.481 0.000 1.902 16 A HA -0.242 4.075 4.320 -0.006 0.000 0.217 16 A C 2.121 179.439 177.584 -0.444 0.000 1.181 16 A CA 1.405 53.124 52.037 -0.530 0.000 0.623 16 A CB -0.536 18.480 19.000 0.027 0.000 0.818 16 A HN 0.363 nan 8.150 nan 0.000 0.443 17 Q N -1.337 118.305 119.800 -0.263 0.000 2.050 17 Q HA -0.285 4.052 4.340 -0.006 0.000 0.202 17 Q C 2.021 177.869 176.000 -0.252 0.000 0.980 17 Q CA 2.064 57.756 55.803 -0.186 0.000 0.840 17 Q CB -0.301 28.372 28.738 -0.109 0.000 0.898 17 Q HN 0.847 nan 8.270 nan 0.000 0.424 18 H N -0.479 118.329 119.070 -0.436 0.000 2.319 18 H HA -0.187 4.366 4.556 -0.006 0.000 0.299 18 H C 1.469 176.535 175.328 -0.437 0.000 1.092 18 H CA 2.426 58.214 56.048 -0.432 0.000 1.302 18 H CB -0.440 29.030 29.762 -0.487 0.000 1.373 18 H HN 0.419 nan 8.280 nan 0.000 0.497 19 Y N -0.180 119.767 120.300 -0.588 0.000 2.293 19 Y HA -0.135 4.412 4.550 -0.006 0.000 0.291 19 Y C 2.737 178.231 175.900 -0.677 0.000 1.137 19 Y CA 0.551 58.165 58.100 -0.810 0.000 1.202 19 Y CB 0.008 37.643 38.460 -1.376 0.000 0.990 19 Y HN 0.133 nan 8.280 nan 0.000 0.537 20 R N 0.544 120.845 120.500 -0.332 0.000 2.066 20 R HA -0.133 4.204 4.340 -0.006 0.000 0.232 20 R C 1.811 177.977 176.300 -0.222 0.000 1.131 20 R CA 1.705 57.716 56.100 -0.148 0.000 0.955 20 R CB -0.511 29.766 30.300 -0.039 0.000 0.851 20 R HN 0.496 nan 8.270 nan 0.000 0.432 21 N N 0.440 118.973 118.700 -0.279 0.000 2.149 21 N HA -0.144 4.593 4.740 -0.006 0.000 0.188 21 N C 1.296 176.588 175.510 -0.363 0.000 1.019 21 N CA 0.787 53.676 53.050 -0.267 0.000 0.857 21 N CB 0.060 38.403 38.487 -0.240 0.000 0.997 21 N HN 0.036 nan 8.380 nan 0.000 0.426 22 K N 0.032 120.064 120.400 -0.613 0.000 2.432 22 K HA 0.051 4.367 4.320 -0.006 0.000 0.196 22 K C 1.196 177.417 176.600 -0.632 0.000 1.038 22 K CA 0.564 56.375 56.287 -0.793 0.000 0.986 22 K CB 0.076 31.662 32.500 -1.523 0.000 0.782 22 K HN 0.361 nan 8.250 nan 0.000 0.485 23 G N 1.005 109.556 108.800 -0.416 0.000 2.143 23 G HA2 -0.298 3.659 3.960 -0.006 0.000 0.249 23 G HA3 -0.298 3.659 3.960 -0.006 0.000 0.249 23 G C 0.614 175.490 174.900 -0.039 0.000 0.981 23 G CA 0.397 45.399 45.100 -0.163 0.000 0.665 23 G HN 0.187 nan 8.290 nan 0.000 0.528 24 Y N -1.159 119.014 120.300 -0.212 0.000 2.153 24 Y HA 0.251 4.798 4.550 -0.005 0.000 0.289 24 Y C 1.592 177.502 175.900 0.016 0.000 1.127 24 Y CA 0.146 57.965 58.100 -0.467 0.000 1.131 24 Y CB -0.403 37.385 38.460 -1.120 0.000 0.995 24 Y HN 0.336 nan 8.280 nan 0.000 0.505 25 W N 1.898 123.161 121.300 -0.061 0.000 2.332 25 W HA 0.365 5.021 4.660 -0.006 0.000 0.306 25 W C 0.870 177.386 176.519 -0.005 0.000 1.149 25 W CA -1.635 55.699 57.345 -0.018 0.000 1.271 25 W CB 0.171 29.609 29.460 -0.036 0.000 1.243 25 W HN 0.033 nan 8.180 nan 0.000 0.459 26 I N -0.843 119.852 120.570 0.209 0.000 3.976 26 I HA 0.196 4.362 4.170 -0.006 0.000 0.337 26 I C 0.024 176.194 176.117 0.088 0.000 1.359 26 I CA -0.241 61.135 61.300 0.127 0.000 1.098 26 I CB 0.038 38.103 38.000 0.109 0.000 1.027 26 I HN 0.222 nan 8.210 nan 0.000 0.394 27 D N 2.221 122.670 120.400 0.082 0.000 2.708 27 D HA -0.141 4.496 4.640 -0.006 0.000 0.236 27 D C -0.241 176.059 176.300 0.002 0.000 1.146 27 D CA 0.879 54.900 54.000 0.034 0.000 0.662 27 D CB -0.453 40.379 40.800 0.053 0.000 1.059 27 D HN 0.562 nan 8.370 nan 0.000 0.428 28 Q N -0.105 119.698 119.800 0.004 0.000 2.345 28 Q HA 0.452 4.788 4.340 -0.006 0.000 0.268 28 Q C -2.141 173.824 176.000 -0.058 0.000 1.054 28 Q CA -1.517 54.274 55.803 -0.019 0.000 0.835 28 Q CB 2.165 30.917 28.738 0.023 0.000 1.339 28 Q HN 0.072 nan 8.270 nan 0.000 0.447 29 P HA 0.111 nan 4.420 nan 0.000 0.272 29 P C 0.690 178.022 177.300 0.053 0.000 1.240 29 P CA -0.209 62.708 63.100 -0.304 0.000 0.791 29 P CB 0.973 32.454 31.700 -0.365 0.000 0.978 30 L N 0.775 122.181 121.223 0.305 0.000 2.261 30 L HA -0.173 4.164 4.340 -0.006 0.000 0.216 30 L C 2.407 179.447 176.870 0.282 0.000 1.114 30 L CA 2.135 57.132 54.840 0.261 0.000 0.777 30 L CB -1.168 40.993 42.059 0.171 0.000 0.910 30 L HN 0.529 nan 8.230 nan 0.000 0.440 31 T N -3.209 111.479 114.554 0.223 0.000 2.977 31 T HA -0.234 4.112 4.350 -0.006 0.000 0.271 31 T C 1.901 176.683 174.700 0.136 0.000 1.105 31 T CA 0.666 62.910 62.100 0.240 0.000 1.116 31 T CB -0.354 68.597 68.868 0.137 0.000 0.878 31 T HN 0.320 nan 8.240 nan 0.000 0.509 32 R N 0.980 121.550 120.500 0.117 0.000 2.134 32 R HA -0.140 4.197 4.340 -0.006 0.000 0.248 32 R C 2.239 178.601 176.300 0.102 0.000 1.143 32 R CA 2.030 58.182 56.100 0.087 0.000 0.957 32 R CB -0.687 29.672 30.300 0.098 0.000 0.867 32 R HN 0.511 nan 8.270 nan 0.000 0.441 33 I N 0.563 121.245 120.570 0.185 0.000 2.151 33 I HA -0.340 3.826 4.170 -0.006 0.000 0.243 33 I C 2.357 178.523 176.117 0.081 0.000 1.080 33 I CA 1.073 62.496 61.300 0.207 0.000 1.339 33 I CB -0.290 37.919 38.000 0.349 0.000 1.039 33 I HN 0.254 nan 8.210 nan 0.000 0.409 34 L N 0.068 121.259 121.223 -0.055 0.000 2.044 34 L HA -0.134 4.202 4.340 -0.006 0.000 0.205 34 L C 2.562 179.373 176.870 -0.097 0.000 1.075 34 L CA 2.059 56.787 54.840 -0.186 0.000 0.747 34 L CB -0.999 40.729 42.059 -0.552 0.000 0.903 34 L HN 0.182 nan 8.230 nan 0.000 0.435 35 T N -1.025 113.484 114.554 -0.075 0.000 2.665 35 T HA -0.200 4.147 4.350 -0.006 0.000 0.268 35 T C 1.959 176.596 174.700 -0.106 0.000 1.035 35 T CA 1.904 63.961 62.100 -0.072 0.000 1.151 35 T CB -0.453 68.390 68.868 -0.041 0.000 0.862 35 T HN 0.183 nan 8.240 nan 0.000 0.438 36 V N 1.246 121.101 119.914 -0.098 0.000 2.358 36 V HA -0.052 4.065 4.120 -0.006 0.000 0.246 36 V C 2.890 178.796 176.094 -0.313 0.000 1.047 36 V CA 1.840 64.049 62.300 -0.150 0.000 1.035 36 V CB -1.414 30.356 31.823 -0.089 0.000 0.658 36 V HN 0.603 nan 8.190 nan 0.000 0.452 37 G N 0.071 108.662 108.800 -0.348 0.000 2.446 37 G HA2 -0.226 3.731 3.960 -0.006 0.000 0.217 37 G HA3 -0.226 3.731 3.960 -0.006 0.000 0.217 37 G C 1.677 176.119 174.900 -0.763 0.000 1.168 37 G CA 1.339 45.967 45.100 -0.787 0.000 0.771 37 G HN 0.380 nan 8.290 nan 0.000 0.551 38 V N 0.521 120.244 119.914 -0.319 0.000 2.343 38 V HA -0.266 3.850 4.120 -0.006 0.000 0.247 38 V C 2.904 178.840 176.094 -0.263 0.000 1.051 38 V CA 2.324 64.489 62.300 -0.225 0.000 1.036 38 V CB -0.676 31.073 31.823 -0.122 0.000 0.654 38 V HN 0.440 nan 8.190 nan 0.000 0.451 39 Q N -0.172 119.478 119.800 -0.251 0.000 2.061 39 Q HA -0.181 4.156 4.340 -0.006 0.000 0.204 39 Q C 2.454 178.305 176.000 -0.247 0.000 0.984 39 Q CA 2.180 57.859 55.803 -0.207 0.000 0.846 39 Q CB -0.241 28.399 28.738 -0.164 0.000 0.902 39 Q HN 0.611 nan 8.270 nan 0.000 0.421 40 S N -0.311 115.153 115.700 -0.393 0.000 2.421 40 S HA -0.043 4.423 4.470 -0.006 0.000 0.224 40 S C 0.140 174.569 174.600 -0.285 0.000 1.035 40 S CA 0.795 58.786 58.200 -0.349 0.000 0.953 40 S CB 0.136 63.114 63.200 -0.371 0.000 0.810 40 S HN 0.593 nan 8.310 nan 0.000 0.497 41 H N -2.159 116.779 119.070 -0.220 0.000 2.806 41 H HA 0.354 4.907 4.556 -0.006 0.000 0.218 41 H C -2.814 172.396 175.328 -0.197 0.000 1.392 41 H CA -1.575 54.355 56.048 -0.196 0.000 1.358 41 H CB -0.577 29.049 29.762 -0.226 0.000 1.944 41 H HN -0.025 nan 8.280 nan 0.000 0.530 42 P HA -0.205 nan 4.420 nan 0.000 0.218 42 P C 0.571 177.738 177.300 -0.221 0.000 1.148 42 P CA 1.480 64.415 63.100 -0.275 0.000 0.822 42 P CB 0.273 31.661 31.700 -0.519 0.000 0.784 43 H N -1.655 117.483 119.070 0.113 0.000 2.551 43 H HA 0.271 4.824 4.556 -0.006 0.000 0.271 43 H C 0.644 176.046 175.328 0.123 0.000 0.984 43 H CA -0.067 56.041 56.048 0.101 0.000 1.164 43 H CB 0.003 29.798 29.762 0.056 0.000 1.437 43 H HN 0.089 nan 8.280 nan 0.000 0.550 44 S N 1.331 117.178 115.700 0.246 0.000 2.579 44 S HA 0.119 4.585 4.470 -0.006 0.000 0.275 44 S C 0.742 175.496 174.600 0.257 0.000 1.345 44 S CA -0.469 57.855 58.200 0.206 0.000 1.031 44 S CB 0.858 64.116 63.200 0.096 0.000 0.892 44 S HN 0.205 nan 8.310 nan 0.000 0.529 45 L N 2.236 123.537 121.223 0.131 0.000 2.410 45 L HA 0.206 4.543 4.340 -0.006 0.000 0.273 45 L C 1.139 177.974 176.870 -0.060 0.000 1.152 45 L CA -0.327 54.532 54.840 0.033 0.000 0.855 45 L CB 0.418 42.476 42.059 -0.001 0.000 1.129 45 L HN 0.882 nan 8.230 nan 0.000 0.463 46 A N 5.312 127.951 122.820 -0.301 0.000 1.963 46 A HA 0.413 4.730 4.320 -0.006 0.000 0.207 46 A C 0.723 178.100 177.584 -0.345 0.000 1.243 46 A CA 0.479 52.138 52.037 -0.630 0.000 0.728 46 A CB 0.401 18.743 19.000 -1.096 0.000 0.895 46 A HN 0.584 nan 8.150 nan 0.000 0.467 47 I N 0.377 120.806 120.570 -0.235 0.000 2.569 47 I HA 0.410 4.577 4.170 -0.006 0.000 0.290 47 I C -1.462 174.582 176.117 -0.122 0.000 1.088 47 I CA -0.395 60.806 61.300 -0.165 0.000 1.047 47 I CB 2.235 40.172 38.000 -0.105 0.000 1.237 47 I HN 0.037 nan 8.210 nan 0.000 0.421 48 I N 5.491 125.974 120.570 -0.144 0.000 2.362 48 I HA 0.368 4.535 4.170 -0.006 0.000 0.289 48 I C -0.761 175.272 176.117 -0.139 0.000 0.994 48 I CA -0.441 60.744 61.300 -0.193 0.000 1.158 48 I CB 1.734 39.494 38.000 -0.400 0.000 1.315 48 I HN 0.551 nan 8.210 nan 0.000 0.451 49 C N 6.625 125.880 119.300 -0.076 0.000 2.571 49 C HA 0.712 5.169 4.460 -0.006 0.000 0.343 49 C C 0.923 175.916 174.990 0.006 0.000 1.082 49 C CA 0.555 59.562 59.018 -0.018 0.000 1.339 49 C CB -0.669 27.084 27.740 0.022 0.000 1.893 49 C HN 1.133 nan 8.230 nan 0.000 0.445 50 G N 5.535 114.351 108.800 0.026 0.000 2.602 50 G HA2 -0.245 3.712 3.960 -0.006 0.000 0.310 50 G HA3 -0.245 3.712 3.960 -0.006 0.000 0.310 50 G C 0.677 175.624 174.900 0.079 0.000 1.183 50 G CA 0.770 45.904 45.100 0.056 0.000 0.979 50 G HN 0.695 nan 8.290 nan 0.000 0.545 51 E N 1.928 122.163 120.200 0.058 0.000 2.479 51 E HA 0.112 4.459 4.350 -0.006 0.000 0.193 51 E C 1.511 178.140 176.600 0.048 0.000 1.049 51 E CA 0.198 56.635 56.400 0.062 0.000 0.870 51 E CB 0.177 29.905 29.700 0.046 0.000 0.944 51 E HN 0.519 nan 8.360 nan 0.000 0.492 52 R N 0.888 121.406 120.500 0.031 0.000 2.459 52 R HA 0.343 4.680 4.340 -0.006 0.000 0.281 52 R C 0.156 176.455 176.300 -0.002 0.000 1.050 52 R CA -0.052 56.059 56.100 0.019 0.000 1.055 52 R CB 0.847 31.159 30.300 0.020 0.000 1.045 52 R HN -0.044 nan 8.270 nan 0.000 0.495 53 Q N 2.647 122.448 119.800 0.002 0.000 2.303 53 Q HA 0.335 4.671 4.340 -0.006 0.000 0.267 53 Q C -1.132 174.863 176.000 -0.008 0.000 1.011 53 Q CA -0.360 55.435 55.803 -0.013 0.000 0.740 53 Q CB 2.074 30.815 28.738 0.005 0.000 1.250 53 Q HN 0.336 nan 8.270 nan 0.000 0.458 54 L N 2.384 123.588 121.223 -0.030 0.000 2.272 54 L HA 0.418 4.754 4.340 -0.006 0.000 0.289 54 L C 0.588 177.421 176.870 -0.062 0.000 1.032 54 L CA -0.516 54.304 54.840 -0.033 0.000 0.810 54 L CB 1.367 43.403 42.059 -0.040 0.000 1.205 54 L HN 0.640 nan 8.230 nan 0.000 0.422 55 S N 1.616 117.309 115.700 -0.012 0.000 2.634 55 S HA 0.173 4.640 4.470 -0.006 0.000 0.261 55 S C 1.063 175.635 174.600 -0.047 0.000 1.271 55 S CA -0.341 57.872 58.200 0.021 0.000 0.985 55 S CB 0.600 63.874 63.200 0.122 0.000 0.968 55 S HN 0.451 nan 8.310 nan 0.000 0.568 56 Y N 0.178 120.472 120.300 -0.009 0.000 2.128 56 Y HA -0.105 4.441 4.550 -0.006 0.000 0.284 56 Y C 2.294 178.142 175.900 -0.087 0.000 1.154 56 Y CA 1.817 59.890 58.100 -0.046 0.000 1.149 56 Y CB -0.422 38.037 38.460 -0.000 0.000 0.976 56 Y HN 0.675 nan 8.280 nan 0.000 0.505 57 I N -0.135 120.468 120.570 0.055 0.000 2.394 57 I HA -0.273 3.894 4.170 -0.006 0.000 0.251 57 I C 1.976 178.091 176.117 -0.004 0.000 1.136 57 I CA 1.468 62.758 61.300 -0.017 0.000 1.425 57 I CB -0.138 37.812 38.000 -0.084 0.000 1.079 57 I HN 0.293 nan 8.210 nan 0.000 0.425 58 E N 0.176 120.383 120.200 0.012 0.000 2.047 58 E HA -0.264 4.083 4.350 -0.006 0.000 0.191 58 E C 2.055 178.649 176.600 -0.011 0.000 0.987 58 E CA 1.312 57.719 56.400 0.011 0.000 0.799 58 E CB -0.223 29.491 29.700 0.022 0.000 0.752 58 E HN 0.357 nan 8.360 nan 0.000 0.449 59 L N 1.748 122.943 121.223 -0.048 0.000 2.042 59 L HA -0.216 4.121 4.340 -0.006 0.000 0.210 59 L C 1.808 178.636 176.870 -0.069 0.000 1.076 59 L CA 2.033 56.831 54.840 -0.069 0.000 0.749 59 L CB -0.507 41.455 42.059 -0.163 0.000 0.893 59 L HN 0.024 nan 8.230 nan 0.000 0.432 60 D N -0.838 119.514 120.400 -0.080 0.000 2.084 60 D HA -0.178 4.459 4.640 -0.006 0.000 0.196 60 D C 2.305 178.595 176.300 -0.016 0.000 0.985 60 D CA 1.374 55.332 54.000 -0.070 0.000 0.826 60 D CB 0.003 40.764 40.800 -0.065 0.000 0.978 60 D HN 0.269 nan 8.370 nan 0.000 0.456 61 R N -0.341 120.157 120.500 -0.004 0.000 2.083 61 R HA -0.107 4.230 4.340 -0.006 0.000 0.237 61 R C 2.577 178.891 176.300 0.024 0.000 1.137 61 R CA 1.109 57.219 56.100 0.016 0.000 0.951 61 R CB -0.460 29.850 30.300 0.018 0.000 0.851 61 R HN 0.302 nan 8.270 nan 0.000 0.434 62 L N 0.436 121.672 121.223 0.021 0.000 2.056 62 L HA -0.149 4.188 4.340 -0.006 0.000 0.207 62 L C 2.671 179.562 176.870 0.034 0.000 1.078 62 L CA 1.465 56.323 54.840 0.030 0.000 0.749 62 L CB -0.520 41.560 42.059 0.035 0.000 0.901 62 L HN 0.275 nan 8.230 nan 0.000 0.433 63 S N -1.804 113.919 115.700 0.037 0.000 2.402 63 S HA -0.150 4.317 4.470 -0.006 0.000 0.229 63 S C 1.957 176.575 174.600 0.029 0.000 1.021 63 S CA 1.419 59.647 58.200 0.047 0.000 0.974 63 S CB -0.711 62.545 63.200 0.094 0.000 0.800 63 S HN 0.309 nan 8.310 nan 0.000 0.484 64 T N 2.657 117.238 114.554 0.046 0.000 2.708 64 T HA -0.093 4.253 4.350 -0.006 0.000 0.266 64 T C 1.745 176.473 174.700 0.046 0.000 1.037 64 T CA 1.645 63.796 62.100 0.086 0.000 1.146 64 T CB -0.799 68.138 68.868 0.115 0.000 0.865 64 T HN 0.693 nan 8.240 nan 0.000 0.435 65 N N 0.382 119.100 118.700 0.031 0.000 2.036 65 N HA -0.143 4.593 4.740 -0.006 0.000 0.195 65 N C 1.817 177.311 175.510 -0.027 0.000 1.037 65 N CA 1.138 54.193 53.050 0.009 0.000 0.855 65 N CB -0.265 38.229 38.487 0.012 0.000 1.033 65 N HN 0.139 nan 8.380 nan 0.000 0.423 66 L N 0.736 121.951 121.223 -0.014 0.000 2.046 66 L HA 0.028 4.364 4.340 -0.006 0.000 0.208 66 L C 2.186 178.996 176.870 -0.100 0.000 1.077 66 L CA 1.855 56.692 54.840 -0.005 0.000 0.747 66 L CB -1.090 40.983 42.059 0.023 0.000 0.896 66 L HN 0.269 nan 8.230 nan 0.000 0.432 67 A N -0.911 121.789 122.820 -0.199 0.000 1.883 67 A HA -0.291 4.026 4.320 -0.006 0.000 0.217 67 A C 2.409 179.588 177.584 -0.675 0.000 1.186 67 A CA 2.853 54.597 52.037 -0.488 0.000 0.624 67 A CB -1.514 17.112 19.000 -0.623 0.000 0.822 67 A HN 0.643 nan 8.150 nan 0.000 0.444 68 T N -2.257 112.039 114.554 -0.430 0.000 2.720 68 T HA -0.190 4.156 4.350 -0.006 0.000 0.268 68 T C 1.937 176.528 174.700 -0.181 0.000 1.037 68 T CA 1.354 63.337 62.100 -0.195 0.000 1.144 68 T CB -0.396 68.510 68.868 0.063 0.000 0.864 68 T HN 0.411 nan 8.240 nan 0.000 0.444 69 R N 1.140 121.531 120.500 -0.183 0.000 2.092 69 R HA 0.168 4.505 4.340 -0.006 0.000 0.231 69 R C 2.595 178.817 176.300 -0.131 0.000 1.119 69 R CA 0.937 56.892 56.100 -0.241 0.000 0.970 69 R CB -1.006 29.098 30.300 -0.328 0.000 0.864 69 R HN 0.476 nan 8.270 nan 0.000 0.440 70 L N 0.035 121.222 121.223 -0.061 0.000 2.072 70 L HA -0.032 4.305 4.340 -0.006 0.000 0.205 70 L C 2.689 179.506 176.870 -0.088 0.000 1.079 70 L CA 1.156 55.988 54.840 -0.015 0.000 0.752 70 L CB -0.706 41.317 42.059 -0.060 0.000 0.906 70 L HN 0.100 nan 8.230 nan 0.000 0.436 71 A N 0.076 122.784 122.820 -0.186 0.000 1.908 71 A HA -0.281 4.035 4.320 -0.006 0.000 0.218 71 A C 2.274 179.804 177.584 -0.089 0.000 1.181 71 A CA 1.973 53.931 52.037 -0.133 0.000 0.627 71 A CB -0.607 18.315 19.000 -0.130 0.000 0.818 71 A HN 0.493 nan 8.150 nan 0.000 0.445 72 E N -0.245 119.890 120.200 -0.107 0.000 2.160 72 E HA -0.205 4.142 4.350 -0.006 0.000 0.195 72 E C 0.914 177.466 176.600 -0.080 0.000 0.991 72 E CA 1.178 57.516 56.400 -0.103 0.000 0.810 72 E CB 0.001 29.618 29.700 -0.138 0.000 0.742 72 E HN 0.341 nan 8.360 nan 0.000 0.466 73 K N -0.629 119.735 120.400 -0.061 0.000 2.469 73 K HA 0.083 4.400 4.320 -0.006 0.000 0.201 73 K C 0.815 177.410 176.600 -0.008 0.000 1.028 73 K CA 0.670 56.945 56.287 -0.020 0.000 1.170 73 K CB 0.769 33.291 32.500 0.036 0.000 0.874 73 K HN 0.331 nan 8.250 nan 0.000 0.507 74 G N 1.439 110.226 108.800 -0.023 0.000 2.159 74 G HA2 -0.258 3.699 3.960 -0.006 0.000 0.256 74 G HA3 -0.258 3.699 3.960 -0.006 0.000 0.256 74 G C 0.033 174.927 174.900 -0.010 0.000 0.977 74 G CA -0.102 44.989 45.100 -0.015 0.000 0.652 74 G HN 0.273 nan 8.290 nan 0.000 0.531 75 L N 0.559 121.771 121.223 -0.018 0.000 2.281 75 L HA 0.658 4.995 4.340 -0.006 0.000 0.285 75 L C 1.093 177.944 176.870 -0.032 0.000 1.074 75 L CA 0.326 55.154 54.840 -0.020 0.000 0.817 75 L CB 1.049 43.094 42.059 -0.024 0.000 1.168 75 L HN 0.379 nan 8.230 nan 0.000 0.434 76 G N 2.725 111.515 108.800 -0.016 0.000 2.604 76 G HA2 0.232 4.189 3.960 -0.006 0.000 0.242 76 G HA3 0.232 4.189 3.960 -0.006 0.000 0.242 76 G C -1.304 173.598 174.900 0.004 0.000 1.208 76 G CA -0.809 44.287 45.100 -0.006 0.000 0.912 76 G HN 0.364 nan 8.290 nan 0.000 0.502 77 K N 0.408 120.818 120.400 0.016 0.000 2.448 77 K HA 0.389 4.705 4.320 -0.006 0.000 0.278 77 K C 1.154 177.768 176.600 0.023 0.000 1.009 77 K CA 1.380 57.678 56.287 0.019 0.000 0.995 77 K CB 0.779 33.295 32.500 0.026 0.000 0.917 77 K HN 1.511 nan 8.250 nan 0.000 0.481 78 G N 2.444 111.260 108.800 0.026 0.000 2.241 78 G HA2 -0.204 3.753 3.960 -0.006 0.000 0.244 78 G HA3 -0.204 3.753 3.960 -0.006 0.000 0.244 78 G C -0.187 174.738 174.900 0.042 0.000 0.998 78 G CA -0.038 45.087 45.100 0.041 0.000 0.621 78 G HN 0.636 nan 8.290 nan 0.000 0.519 79 D N 1.005 121.419 120.400 0.024 0.000 2.277 79 D HA 0.633 5.270 4.640 -0.006 0.000 0.250 79 D C 0.858 177.168 176.300 0.018 0.000 1.032 79 D CA 0.837 54.852 54.000 0.024 0.000 0.947 79 D CB 1.552 42.358 40.800 0.011 0.000 1.159 79 D HN 0.494 nan 8.370 nan 0.000 0.460 80 T N -2.777 111.798 114.554 0.034 0.000 2.926 80 T HA 0.845 5.192 4.350 -0.006 0.000 0.289 80 T C -0.794 173.925 174.700 0.032 0.000 1.054 80 T CA -0.928 61.198 62.100 0.043 0.000 1.015 80 T CB 1.924 70.856 68.868 0.106 0.000 1.167 80 T HN 0.403 nan 8.240 nan 0.000 0.526 81 A N 0.851 123.693 122.820 0.036 0.000 2.515 81 A HA 0.766 5.083 4.320 -0.006 0.000 0.298 81 A C -1.571 176.041 177.584 0.048 0.000 1.059 81 A CA -0.854 51.196 52.037 0.022 0.000 0.698 81 A CB 1.705 20.697 19.000 -0.014 0.000 1.289 81 A HN 1.001 nan 8.150 nan 0.000 0.404 82 L N 2.186 123.438 121.223 0.048 0.000 2.313 82 L HA 0.758 5.095 4.340 -0.006 0.000 0.283 82 L C -1.169 175.733 176.870 0.053 0.000 1.013 82 L CA -0.306 54.578 54.840 0.073 0.000 0.816 82 L CB 1.672 43.806 42.059 0.125 0.000 1.236 82 L HN 0.450 nan 8.230 nan 0.000 0.419 83 V N 5.199 125.151 119.914 0.065 0.000 2.540 83 V HA 0.518 4.635 4.120 -0.006 0.000 0.302 83 V C -0.567 175.597 176.094 0.116 0.000 1.035 83 V CA -0.532 61.801 62.300 0.056 0.000 0.873 83 V CB 1.605 33.442 31.823 0.023 0.000 0.992 83 V HN 0.810 nan 8.190 nan 0.000 0.428 84 Q N 5.120 124.988 119.800 0.113 0.000 2.414 84 Q HA 0.653 4.990 4.340 -0.006 0.000 0.256 84 Q C -2.039 174.100 176.000 0.232 0.000 0.974 84 Q CA -0.332 55.571 55.803 0.167 0.000 0.723 84 Q CB 1.499 30.305 28.738 0.112 0.000 1.281 84 Q HN 0.734 nan 8.270 nan 0.000 0.470 85 L N 4.605 125.983 121.223 0.259 0.000 2.371 85 L HA 0.705 5.042 4.340 -0.006 0.000 0.262 85 L C -2.192 174.674 176.870 -0.007 0.000 1.006 85 L CA -2.012 52.940 54.840 0.186 0.000 0.818 85 L CB 2.312 44.466 42.059 0.157 0.000 1.354 85 L HN 0.552 nan 8.230 nan 0.000 0.415 86 P HA 0.131 nan 4.420 nan 0.000 0.297 86 P C -0.861 176.243 177.300 -0.327 0.000 1.303 86 P CA -0.544 62.177 63.100 -0.631 0.000 0.753 86 P CB 0.515 31.651 31.700 -0.940 0.000 1.281 87 N N -0.476 118.052 118.700 -0.285 0.000 3.027 87 N HA 0.198 4.935 4.740 -0.006 0.000 0.309 87 N C -0.308 175.148 175.510 -0.089 0.000 1.222 87 N CA 0.068 53.003 53.050 -0.191 0.000 1.187 87 N CB -1.128 37.273 38.487 -0.143 0.000 1.458 87 N HN 0.183 nan 8.380 nan 0.000 0.535 88 V N -2.843 117.038 119.914 -0.055 0.000 3.074 88 V HA 0.742 4.859 4.120 -0.006 0.000 0.314 88 V C 1.219 177.384 176.094 0.119 0.000 1.117 88 V CA -1.019 61.296 62.300 0.024 0.000 1.014 88 V CB 1.363 33.185 31.823 -0.001 0.000 1.057 88 V HN 0.095 nan 8.190 nan 0.000 0.438 89 A N 0.028 122.937 122.820 0.148 0.000 1.986 89 A HA -0.155 4.161 4.320 -0.006 0.000 0.220 89 A C 1.713 179.423 177.584 0.211 0.000 1.171 89 A CA 2.308 54.482 52.037 0.228 0.000 0.640 89 A CB -0.836 18.245 19.000 0.134 0.000 0.811 89 A HN 1.057 nan 8.150 nan 0.000 0.451 90 E N -1.085 119.187 120.200 0.121 0.000 2.209 90 E HA -0.155 4.191 4.350 -0.006 0.000 0.196 90 E C 1.475 178.102 176.600 0.044 0.000 0.993 90 E CA 1.084 57.532 56.400 0.080 0.000 0.819 90 E CB -0.491 29.242 29.700 0.055 0.000 0.745 90 E HN 0.737 nan 8.360 nan 0.000 0.477 91 F N -0.147 119.726 119.950 -0.129 0.000 2.095 91 F HA -0.293 4.231 4.527 -0.006 0.000 0.298 91 F C 1.524 177.163 175.800 -0.269 0.000 1.104 91 F CA 1.585 59.412 58.000 -0.287 0.000 1.232 91 F CB -0.259 38.425 39.000 -0.527 0.000 0.987 91 F HN 0.060 nan 8.300 nan 0.000 0.475 92 Y N -0.026 120.310 120.300 0.059 0.000 2.337 92 Y HA -0.043 4.504 4.550 -0.005 0.000 0.293 92 Y C 2.369 178.351 175.900 0.138 0.000 1.123 92 Y CA 1.128 59.273 58.100 0.074 0.000 1.201 92 Y CB -0.769 37.846 38.460 0.258 0.000 1.011 92 Y HN 0.052 nan 8.280 nan 0.000 0.545 93 I N -0.961 119.741 120.570 0.219 0.000 2.208 93 I HA -0.280 3.886 4.170 -0.006 0.000 0.245 93 I C 2.111 178.272 176.117 0.072 0.000 1.097 93 I CA 1.114 62.507 61.300 0.154 0.000 1.363 93 I CB -0.538 37.521 38.000 0.099 0.000 1.051 93 I HN 0.040 nan 8.210 nan 0.000 0.413 94 V N 0.372 120.267 119.914 -0.032 0.000 2.307 94 V HA -0.279 3.837 4.120 -0.006 0.000 0.245 94 V C 2.269 178.280 176.094 -0.138 0.000 1.045 94 V CA 1.734 63.976 62.300 -0.096 0.000 1.024 94 V CB -0.654 31.087 31.823 -0.137 0.000 0.651 94 V HN 0.316 nan 8.190 nan 0.000 0.449 95 F N 0.593 120.257 119.950 -0.477 0.000 2.095 95 F HA -0.210 4.314 4.527 -0.005 0.000 0.298 95 F C 2.059 177.615 175.800 -0.407 0.000 1.104 95 F CA 1.642 59.289 58.000 -0.588 0.000 1.232 95 F CB -0.616 37.847 39.000 -0.895 0.000 0.987 95 F HN 0.143 nan 8.300 nan 0.000 0.475 96 F N -0.196 119.649 119.950 -0.175 0.000 2.234 96 F HA -0.071 4.454 4.527 -0.005 0.000 0.299 96 F C 2.490 178.185 175.800 -0.174 0.000 1.087 96 F CA 0.879 58.760 58.000 -0.199 0.000 1.340 96 F CB -0.916 38.051 39.000 -0.056 0.000 1.031 96 F HN 0.051 nan 8.300 nan 0.000 0.500 97 A N 0.358 123.190 122.820 0.021 0.000 1.883 97 A HA -0.162 4.155 4.320 -0.006 0.000 0.217 97 A C 2.153 179.660 177.584 -0.127 0.000 1.186 97 A CA 1.547 53.554 52.037 -0.051 0.000 0.624 97 A CB -1.025 17.942 19.000 -0.054 0.000 0.822 97 A HN 0.389 nan 8.150 nan 0.000 0.444 98 L N -0.759 120.361 121.223 -0.173 0.000 2.109 98 L HA -0.113 4.224 4.340 -0.006 0.000 0.207 98 L C 2.519 179.270 176.870 -0.199 0.000 1.086 98 L CA 0.735 55.464 54.840 -0.186 0.000 0.760 98 L CB -0.520 41.430 42.059 -0.181 0.000 0.910 98 L HN 0.348 nan 8.230 nan 0.000 0.437 99 L N -0.224 120.819 121.223 -0.300 0.000 2.042 99 L HA -0.249 4.087 4.340 -0.006 0.000 0.210 99 L C 2.638 179.487 176.870 -0.035 0.000 1.076 99 L CA 1.499 56.211 54.840 -0.214 0.000 0.749 99 L CB -0.518 41.326 42.059 -0.359 0.000 0.893 99 L HN 0.207 nan 8.230 nan 0.000 0.432 100 K N -0.036 120.363 120.400 -0.002 0.000 2.057 100 K HA -0.136 4.180 4.320 -0.006 0.000 0.207 100 K C 2.094 178.789 176.600 0.157 0.000 1.049 100 K CA 1.446 57.801 56.287 0.112 0.000 0.931 100 K CB -0.243 32.347 32.500 0.151 0.000 0.714 100 K HN 0.300 nan 8.250 nan 0.000 0.440 101 A N 0.146 122.942 122.820 -0.039 0.000 2.167 101 A HA 0.132 4.449 4.320 -0.006 0.000 0.214 101 A C 1.414 179.005 177.584 0.012 0.000 1.151 101 A CA 0.973 52.948 52.037 -0.102 0.000 0.735 101 A CB -0.307 18.537 19.000 -0.261 0.000 0.802 101 A HN 0.434 nan 8.150 nan 0.000 0.467 102 G N -1.414 107.391 108.800 0.009 0.000 2.137 102 G HA2 -0.168 3.788 3.960 -0.006 0.000 0.237 102 G HA3 -0.168 3.788 3.960 -0.006 0.000 0.237 102 G C 0.023 174.909 174.900 -0.024 0.000 1.002 102 G CA 0.149 45.257 45.100 0.013 0.000 0.702 102 G HN 0.836 nan 8.290 nan 0.000 0.515 103 V N 0.775 120.654 119.914 -0.059 0.000 2.407 103 V HA 0.483 4.600 4.120 -0.006 0.000 0.278 103 V C 0.950 176.986 176.094 -0.096 0.000 1.037 103 V CA -0.807 61.453 62.300 -0.067 0.000 0.900 103 V CB 1.824 33.606 31.823 -0.069 0.000 0.983 103 V HN 0.219 nan 8.190 nan 0.000 0.459 104 V N 6.210 126.062 119.914 -0.104 0.000 2.427 104 V HA 0.209 4.326 4.120 -0.006 0.000 0.268 104 V C 0.194 176.230 176.094 -0.098 0.000 1.046 104 V CA 0.046 62.236 62.300 -0.183 0.000 0.970 104 V CB 1.437 33.070 31.823 -0.317 0.000 1.001 104 V HN 0.633 nan 8.190 nan 0.000 0.476 105 V N 7.647 127.532 119.914 -0.048 0.000 2.483 105 V HA 0.568 4.685 4.120 -0.006 0.000 0.295 105 V C -0.416 175.787 176.094 0.182 0.000 1.035 105 V CA -0.644 61.695 62.300 0.065 0.000 0.896 105 V CB 1.725 33.579 31.823 0.050 0.000 0.986 105 V HN 0.775 nan 8.190 nan 0.000 0.447 106 L N 6.896 128.223 121.223 0.173 0.000 2.265 106 L HA 0.590 4.927 4.340 -0.006 0.000 0.289 106 L C -0.390 176.523 176.870 0.071 0.000 1.033 106 L CA -0.492 54.421 54.840 0.122 0.000 0.814 106 L CB 1.000 43.045 42.059 -0.023 0.000 1.203 106 L HN 0.652 nan 8.230 nan 0.000 0.423 107 N N 5.108 123.871 118.700 0.105 0.000 2.420 107 N HA 0.313 5.050 4.740 -0.006 0.000 0.249 107 N C -0.149 175.414 175.510 0.089 0.000 1.033 107 N CA -0.186 52.940 53.050 0.126 0.000 0.944 107 N CB 1.720 40.327 38.487 0.200 0.000 1.113 107 N HN 0.661 nan 8.380 nan 0.000 0.502 108 A N 2.822 125.724 122.820 0.137 0.000 2.351 108 A HA 0.376 4.692 4.320 -0.006 0.000 0.257 108 A C 0.631 178.332 177.584 0.194 0.000 1.087 108 A CA -0.518 51.694 52.037 0.292 0.000 0.798 108 A CB 0.348 19.620 19.000 0.454 0.000 1.033 108 A HN 0.674 nan 8.150 nan 0.000 0.488 109 L N 1.274 122.535 121.223 0.064 0.000 2.456 109 L HA -0.013 4.323 4.340 -0.006 0.000 0.272 109 L C 1.179 178.028 176.870 -0.036 0.000 1.189 109 L CA 0.029 54.762 54.840 -0.179 0.000 0.846 109 L CB 0.172 41.890 42.059 -0.568 0.000 1.111 109 L HN 0.953 nan 8.230 nan 0.000 0.475 110 Y N 1.666 121.923 120.300 -0.072 0.000 2.333 110 Y HA -0.261 4.286 4.550 -0.005 0.000 0.290 110 Y C 2.599 178.578 175.900 0.131 0.000 1.144 110 Y CA 1.705 59.835 58.100 0.050 0.000 1.228 110 Y CB 0.095 38.578 38.460 0.038 0.000 0.985 110 Y HN 0.774 nan 8.280 nan 0.000 0.542 111 S N -1.632 114.085 115.700 0.028 0.000 2.522 111 S HA -0.056 4.411 4.470 -0.006 0.000 0.227 111 S C 0.394 175.011 174.600 0.027 0.000 0.986 111 S CA -0.080 58.111 58.200 -0.014 0.000 0.929 111 S CB -0.933 62.248 63.200 -0.031 0.000 0.769 111 S HN 0.527 nan 8.310 nan 0.000 0.529 112 H N 1.126 120.240 119.070 0.073 0.000 2.707 112 H HA 0.442 4.994 4.556 -0.006 0.000 0.359 112 H C 0.742 176.057 175.328 -0.021 0.000 1.113 112 H CA -0.407 55.660 56.048 0.031 0.000 1.422 112 H CB 0.597 30.406 29.762 0.078 0.000 1.443 112 H HN 0.240 nan 8.280 nan 0.000 0.591 113 R N 0.192 120.731 120.500 0.066 0.000 3.055 113 R HA 0.086 4.422 4.340 -0.006 0.000 0.231 113 R C 1.476 177.668 176.300 -0.181 0.000 1.443 113 R CA -0.731 55.340 56.100 -0.049 0.000 1.063 113 R CB 0.596 30.877 30.300 -0.032 0.000 1.514 113 R HN 0.414 nan 8.270 nan 0.000 0.510 114 Q N -0.158 119.516 119.800 -0.211 0.000 2.096 114 Q HA -0.256 4.081 4.340 -0.006 0.000 0.208 114 Q C 1.868 177.852 176.000 -0.027 0.000 0.993 114 Q CA 2.356 58.035 55.803 -0.207 0.000 0.862 114 Q CB -0.642 28.086 28.738 -0.018 0.000 0.915 114 Q HN 0.584 nan 8.270 nan 0.000 0.416 115 Y N 1.272 121.503 120.300 -0.116 0.000 2.114 115 Y HA -0.230 4.320 4.550 -0.001 0.000 0.284 115 Y C 2.114 177.867 175.900 -0.244 0.000 1.143 115 Y CA 2.217 60.242 58.100 -0.125 0.000 1.135 115 Y CB -0.253 38.137 38.460 -0.116 0.000 0.980 115 Y HN 0.317 nan 8.280 nan 0.000 0.499 116 E N 0.228 120.181 120.200 -0.411 0.000 2.051 116 E HA -0.187 4.160 4.350 -0.006 0.000 0.192 116 E C 2.269 178.201 176.600 -1.112 0.000 0.991 116 E CA 1.701 57.571 56.400 -0.883 0.000 0.799 116 E CB -0.494 28.673 29.700 -0.889 0.000 0.748 116 E HN 0.470 nan 8.360 nan 0.000 0.449 117 L N 1.005 121.895 121.223 -0.554 0.000 2.042 117 L HA -0.215 4.122 4.340 -0.006 0.000 0.210 117 L C 2.169 179.029 176.870 -0.016 0.000 1.076 117 L CA 0.885 55.611 54.840 -0.190 0.000 0.749 117 L CB -0.540 41.431 42.059 -0.146 0.000 0.893 117 L HN 0.207 nan 8.230 nan 0.000 0.432 118 N N 0.287 118.981 118.700 -0.010 0.000 2.069 118 N HA -0.176 4.560 4.740 -0.006 0.000 0.191 118 N C 1.880 177.285 175.510 -0.174 0.000 1.031 118 N CA 1.698 54.733 53.050 -0.025 0.000 0.852 118 N CB -0.202 38.255 38.487 -0.050 0.000 1.018 118 N HN 0.331 nan 8.380 nan 0.000 0.423 119 A N 0.693 123.271 122.820 -0.403 0.000 1.908 119 A HA -0.101 4.216 4.320 -0.006 0.000 0.218 119 A C 2.194 179.709 177.584 -0.115 0.000 1.181 119 A CA 1.058 52.878 52.037 -0.362 0.000 0.627 119 A CB -1.051 17.605 19.000 -0.573 0.000 0.818 119 A HN 0.324 nan 8.150 nan 0.000 0.445 120 F N -0.297 119.571 119.950 -0.137 0.000 2.095 120 F HA -0.187 4.338 4.527 -0.005 0.000 0.298 120 F C 2.263 178.029 175.800 -0.056 0.000 1.104 120 F CA 0.978 58.919 58.000 -0.099 0.000 1.232 120 F CB -0.377 38.580 39.000 -0.072 0.000 0.987 120 F HN 0.127 nan 8.300 nan 0.000 0.475 121 I N 0.277 120.949 120.570 0.169 0.000 2.208 121 I HA -0.320 3.847 4.170 -0.006 0.000 0.245 121 I C 2.439 178.586 176.117 0.050 0.000 1.097 121 I CA 1.422 62.783 61.300 0.102 0.000 1.363 121 I CB -0.426 37.627 38.000 0.089 0.000 1.051 121 I HN 0.073 nan 8.210 nan 0.000 0.413 122 K N 0.464 120.874 120.400 0.017 0.000 2.097 122 K HA -0.222 4.095 4.320 -0.006 0.000 0.206 122 K C 2.132 178.749 176.600 0.028 0.000 1.049 122 K CA 1.467 57.754 56.287 0.000 0.000 0.933 122 K CB 0.044 32.522 32.500 -0.037 0.000 0.717 122 K HN 0.409 nan 8.250 nan 0.000 0.442 123 Q N -0.197 119.632 119.800 0.048 0.000 2.212 123 Q HA -0.031 4.306 4.340 -0.006 0.000 0.199 123 Q C 2.005 178.090 176.000 0.142 0.000 0.950 123 Q CA 1.245 57.095 55.803 0.079 0.000 0.863 123 Q CB 0.224 29.006 28.738 0.073 0.000 0.944 123 Q HN 0.502 nan 8.270 nan 0.000 0.465 124 I N -3.247 117.372 120.570 0.082 0.000 4.181 124 I HA 0.133 4.300 4.170 -0.006 0.000 0.331 124 I C -0.407 175.772 176.117 0.103 0.000 1.312 124 I CA -0.219 61.133 61.300 0.087 0.000 1.146 124 I CB 0.434 38.420 38.000 -0.023 0.000 1.074 124 I HN -0.020 nan 8.210 nan 0.000 0.402 125 Q N 2.588 122.436 119.800 0.080 0.000 2.447 125 Q HA -0.116 4.221 4.340 -0.006 0.000 0.348 125 Q C -2.057 173.978 176.000 0.059 0.000 1.421 125 Q CA -0.099 55.742 55.803 0.062 0.000 0.978 125 Q CB -1.422 27.353 28.738 0.063 0.000 1.191 125 Q HN 0.466 nan 8.270 nan 0.000 0.371 126 P HA 0.006 nan 4.420 nan 0.000 0.276 126 P C -0.036 177.283 177.300 0.031 0.000 1.230 126 P CA 0.129 63.259 63.100 0.049 0.000 0.776 126 P CB 0.835 32.568 31.700 0.055 0.000 0.888 127 K N 1.005 121.420 120.400 0.024 0.000 2.400 127 K HA 0.088 4.405 4.320 -0.006 0.000 0.194 127 K C 0.469 177.067 176.600 -0.003 0.000 1.033 127 K CA 0.333 56.629 56.287 0.014 0.000 1.021 127 K CB 0.030 32.540 32.500 0.016 0.000 0.808 127 K HN 0.297 nan 8.250 nan 0.000 0.505 128 L N 0.935 122.152 121.223 -0.010 0.000 2.410 128 L HA 0.453 4.790 4.340 -0.006 0.000 0.270 128 L C -1.834 175.015 176.870 -0.035 0.000 0.983 128 L CA -0.981 53.833 54.840 -0.042 0.000 0.822 128 L CB 1.715 43.738 42.059 -0.060 0.000 1.285 128 L HN -0.168 nan 8.230 nan 0.000 0.409 129 L N 6.202 127.387 121.223 -0.064 0.000 2.376 129 L HA 0.689 5.026 4.340 -0.006 0.000 0.275 129 L C -1.455 175.328 176.870 -0.145 0.000 0.987 129 L CA -0.122 54.679 54.840 -0.064 0.000 0.828 129 L CB 1.540 43.581 42.059 -0.030 0.000 1.249 129 L HN 0.568 nan 8.230 nan 0.000 0.409 130 I N 5.103 125.592 120.570 -0.134 0.000 2.418 130 I HA 0.774 4.941 4.170 -0.006 0.000 0.287 130 I C 0.408 176.417 176.117 -0.180 0.000 1.008 130 I CA -0.354 60.844 61.300 -0.170 0.000 1.104 130 I CB 1.666 39.591 38.000 -0.125 0.000 1.264 130 I HN 0.759 nan 8.210 nan 0.000 0.438 131 G N 3.103 111.728 108.800 -0.291 0.000 2.975 131 G HA2 0.616 4.572 3.960 -0.006 0.000 0.291 131 G HA3 0.616 4.572 3.960 -0.006 0.000 0.291 131 G C -1.653 173.173 174.900 -0.123 0.000 1.334 131 G CA -0.461 44.460 45.100 -0.299 0.000 0.843 131 G HN 0.449 nan 8.290 nan 0.000 0.548 132 S N -1.202 114.527 115.700 0.047 0.000 2.557 132 S HA 0.442 4.908 4.470 -0.006 0.000 0.291 132 S C 0.806 175.553 174.600 0.246 0.000 1.116 132 S CA -0.670 57.634 58.200 0.174 0.000 0.992 132 S CB 1.665 65.054 63.200 0.316 0.000 1.028 132 S HN 0.431 nan 8.310 nan 0.000 0.484 133 R N 2.603 123.210 120.500 0.178 0.000 2.237 133 R HA 0.014 4.351 4.340 -0.006 0.000 0.219 133 R C 1.437 177.854 176.300 0.196 0.000 1.080 133 R CA 1.109 57.323 56.100 0.192 0.000 0.995 133 R CB -0.342 30.032 30.300 0.123 0.000 0.875 133 R HN 0.746 nan 8.270 nan 0.000 0.462 134 Q N -0.725 119.199 119.800 0.208 0.000 2.435 134 Q HA -0.033 4.303 4.340 -0.006 0.000 0.207 134 Q C 0.373 176.500 176.000 0.211 0.000 0.956 134 Q CA 0.220 56.135 55.803 0.187 0.000 0.917 134 Q CB 0.110 28.954 28.738 0.177 0.000 0.997 134 Q HN 0.320 nan 8.270 nan 0.000 0.497 135 H N 1.012 120.184 119.070 0.169 0.000 2.582 135 H HA -0.005 4.547 4.556 -0.006 0.000 0.345 135 H C 0.831 176.123 175.328 -0.060 0.000 1.104 135 H CA 0.422 56.468 56.048 -0.002 0.000 1.390 135 H CB 1.164 30.896 29.762 -0.050 0.000 1.461 135 H HN 0.227 nan 8.280 nan 0.000 0.551 136 E N 2.997 122.975 120.200 -0.371 0.000 2.147 136 E HA -0.150 4.196 4.350 -0.006 0.000 0.199 136 E C 1.411 177.933 176.600 -0.129 0.000 1.005 136 E CA 1.431 57.699 56.400 -0.221 0.000 0.810 136 E CB 0.318 29.830 29.700 -0.314 0.000 0.736 136 E HN 0.497 nan 8.360 nan 0.000 0.460 137 V N 0.039 119.892 119.914 -0.102 0.000 2.667 137 V HA -0.167 3.950 4.120 -0.006 0.000 0.252 137 V C 1.163 176.898 176.094 -0.599 0.000 1.065 137 V CA 1.322 63.316 62.300 -0.511 0.000 1.083 137 V CB -0.349 30.860 31.823 -1.023 0.000 0.692 137 V HN 0.260 nan 8.190 nan 0.000 0.468 138 F N -0.446 119.541 119.950 0.061 0.000 2.668 138 F HA 0.193 4.718 4.527 -0.004 0.000 0.301 138 F C 2.150 177.992 175.800 0.069 0.000 1.106 138 F CA 0.292 58.333 58.000 0.068 0.000 1.289 138 F CB -0.479 38.553 39.000 0.054 0.000 1.006 138 F HN 0.121 nan 8.300 nan 0.000 0.535 139 S N 0.171 115.960 115.700 0.148 0.000 2.383 139 S HA -0.102 4.365 4.470 -0.006 0.000 0.227 139 S C 0.829 175.484 174.600 0.092 0.000 1.026 139 S CA 0.980 59.242 58.200 0.103 0.000 0.981 139 S CB -0.804 62.422 63.200 0.045 0.000 0.818 139 S HN 0.481 nan 8.310 nan 0.000 0.472 140 N N 0.617 119.369 118.700 0.085 0.000 2.741 140 N HA 0.425 5.161 4.740 -0.006 0.000 0.310 140 N C -0.438 175.147 175.510 0.126 0.000 1.295 140 N CA -0.972 52.129 53.050 0.086 0.000 0.893 140 N CB -0.027 38.494 38.487 0.058 0.000 1.247 140 N HN -0.090 nan 8.380 nan 0.000 0.596 141 N N -1.541 117.227 118.700 0.112 0.000 2.270 141 N HA 0.075 4.812 4.740 -0.006 0.000 0.198 141 N C 1.431 177.018 175.510 0.128 0.000 1.117 141 N CA 0.570 53.702 53.050 0.135 0.000 0.845 141 N CB -0.012 38.539 38.487 0.106 0.000 0.980 141 N HN 0.705 nan 8.380 nan 0.000 0.486 142 Q N 0.353 120.219 119.800 0.110 0.000 2.061 142 Q HA -0.159 4.178 4.340 -0.006 0.000 0.204 142 Q C 1.899 177.963 176.000 0.106 0.000 0.984 142 Q CA 1.568 57.425 55.803 0.091 0.000 0.846 142 Q CB -1.241 27.541 28.738 0.073 0.000 0.902 142 Q HN 0.512 nan 8.270 nan 0.000 0.421 143 F N 0.261 120.204 119.950 -0.011 0.000 2.113 143 F HA -0.031 4.492 4.527 -0.007 0.000 0.297 143 F C 2.158 177.966 175.800 0.013 0.000 1.103 143 F CA 1.565 59.545 58.000 -0.034 0.000 1.248 143 F CB -0.144 38.773 39.000 -0.139 0.000 0.999 143 F HN 0.250 nan 8.300 nan 0.000 0.475 144 I N 0.549 121.216 120.570 0.163 0.000 2.151 144 I HA -0.353 3.814 4.170 -0.006 0.000 0.243 144 I C 1.998 178.039 176.117 -0.128 0.000 1.080 144 I CA 1.759 63.087 61.300 0.046 0.000 1.339 144 I CB -0.613 37.499 38.000 0.187 0.000 1.039 144 I HN 0.130 nan 8.210 nan 0.000 0.409 145 D N 0.414 120.813 120.400 -0.001 0.000 2.178 145 D HA -0.129 4.508 4.640 -0.006 0.000 0.201 145 D C 2.335 178.637 176.300 0.003 0.000 0.980 145 D CA 1.305 55.362 54.000 0.096 0.000 0.842 145 D CB -0.230 40.643 40.800 0.122 0.000 0.948 145 D HN 0.251 nan 8.370 nan 0.000 0.472 146 S N 0.393 116.025 115.700 -0.113 0.000 2.442 146 S HA -0.058 4.409 4.470 -0.006 0.000 0.236 146 S C 2.138 176.615 174.600 -0.205 0.000 1.007 146 S CA 0.389 58.500 58.200 -0.148 0.000 0.965 146 S CB -0.095 62.982 63.200 -0.204 0.000 0.773 146 S HN 0.295 nan 8.310 nan 0.000 0.504 147 L N 0.702 121.733 121.223 -0.320 0.000 2.156 147 L HA -0.055 4.282 4.340 -0.006 0.000 0.208 147 L C 2.468 179.209 176.870 -0.215 0.000 1.095 147 L CA 0.897 55.549 54.840 -0.313 0.000 0.770 147 L CB -0.720 41.116 42.059 -0.372 0.000 0.914 147 L HN 0.347 nan 8.230 nan 0.000 0.439 148 H N 0.260 119.289 119.070 -0.068 0.000 2.319 148 H HA -0.192 4.361 4.556 -0.005 0.000 0.297 148 H C 1.694 176.999 175.328 -0.038 0.000 1.097 148 H CA 1.661 57.685 56.048 -0.039 0.000 1.285 148 H CB -0.328 29.418 29.762 -0.027 0.000 1.368 148 H HN 0.391 nan 8.280 nan 0.000 0.495 149 D N 0.587 121.033 120.400 0.076 0.000 2.182 149 D HA -0.088 4.548 4.640 -0.006 0.000 0.201 149 D C 1.508 177.809 176.300 0.001 0.000 0.986 149 D CA 0.910 54.927 54.000 0.028 0.000 0.847 149 D CB 0.211 41.014 40.800 0.006 0.000 0.942 149 D HN 0.214 nan 8.370 nan 0.000 0.467 150 V N 0.980 120.880 119.914 -0.024 0.000 3.214 150 V HA 0.060 4.177 4.120 -0.006 0.000 0.330 150 V C 0.058 176.139 176.094 -0.022 0.000 1.403 150 V CA -0.298 61.985 62.300 -0.029 0.000 1.143 150 V CB -0.415 31.377 31.823 -0.051 0.000 1.098 150 V HN 0.069 nan 8.190 nan 0.000 0.463 151 N N 1.089 119.785 118.700 -0.006 0.000 2.727 151 N HA -0.197 4.540 4.740 -0.006 0.000 0.249 151 N C 0.172 175.676 175.510 -0.011 0.000 1.048 151 N CA 0.802 53.856 53.050 0.006 0.000 0.714 151 N CB -1.169 37.326 38.487 0.013 0.000 0.959 151 N HN 0.505 nan 8.380 nan 0.000 0.544 152 L N -1.109 120.088 121.223 -0.044 0.000 3.229 152 L HA 0.150 4.486 4.340 -0.006 0.000 0.286 152 L C 0.105 176.929 176.870 -0.077 0.000 1.239 152 L CA -0.057 54.753 54.840 -0.051 0.000 1.035 152 L CB 0.504 42.525 42.059 -0.062 0.000 1.408 152 L HN -0.034 nan 8.230 nan 0.000 0.593 153 S N 2.646 118.286 115.700 -0.100 0.000 2.525 153 S HA 0.149 4.616 4.470 -0.006 0.000 0.285 153 S C -2.046 172.527 174.600 -0.046 0.000 1.283 153 S CA -0.745 57.372 58.200 -0.139 0.000 1.072 153 S CB 0.007 63.106 63.200 -0.168 0.000 0.867 153 S HN 0.090 nan 8.310 nan 0.000 0.492 154 P HA 0.224 nan 4.420 nan 0.000 0.274 154 P C 0.249 177.559 177.300 0.017 0.000 1.231 154 P CA -0.420 62.679 63.100 -0.003 0.000 0.790 154 P CB 0.767 32.464 31.700 -0.005 0.000 0.951 155 E N 0.622 120.838 120.200 0.027 0.000 2.150 155 E HA -0.017 4.330 4.350 -0.006 0.000 0.193 155 E C 0.375 177.011 176.600 0.061 0.000 0.985 155 E CA 0.911 57.340 56.400 0.049 0.000 0.814 155 E CB -0.023 29.703 29.700 0.043 0.000 0.752 155 E HN 0.453 nan 8.360 nan 0.000 0.466 156 I N 1.259 121.838 120.570 0.015 0.000 2.499 156 I HA 0.322 4.489 4.170 -0.006 0.000 0.288 156 I C -0.795 175.278 176.117 -0.073 0.000 1.048 156 I CA -0.582 60.702 61.300 -0.027 0.000 1.062 156 I CB 2.051 39.975 38.000 -0.127 0.000 1.238 156 I HN -0.123 nan 8.210 nan 0.000 0.426 157 I N 6.920 127.470 120.570 -0.033 0.000 2.389 157 I HA 0.449 4.616 4.170 -0.006 0.000 0.288 157 I C -0.697 175.327 176.117 -0.156 0.000 0.999 157 I CA -0.483 60.760 61.300 -0.096 0.000 1.129 157 I CB 1.609 39.575 38.000 -0.056 0.000 1.288 157 I HN 0.285 nan 8.210 nan 0.000 0.444 158 L N 6.486 127.546 121.223 -0.273 0.000 2.346 158 L HA 0.636 4.973 4.340 -0.006 0.000 0.274 158 L C -0.558 176.175 176.870 -0.229 0.000 1.007 158 L CA -0.705 53.938 54.840 -0.328 0.000 0.818 158 L CB 1.814 43.582 42.059 -0.484 0.000 1.284 158 L HN 0.433 nan 8.230 nan 0.000 0.424 159 M N 3.626 123.132 119.600 -0.156 0.000 2.326 159 M HA 0.385 4.862 4.480 -0.006 0.000 0.306 159 M C -0.695 175.619 176.300 0.022 0.000 1.054 159 M CA -0.767 54.487 55.300 -0.076 0.000 0.922 159 M CB 2.303 34.890 32.600 -0.021 0.000 1.632 159 M HN 0.358 nan 8.290 nan 0.000 0.436 160 L N 4.397 125.644 121.223 0.039 0.000 2.436 160 L HA 0.274 4.611 4.340 -0.006 0.000 0.265 160 L C 0.213 177.169 176.870 0.143 0.000 1.168 160 L CA 0.941 55.845 54.840 0.107 0.000 0.815 160 L CB 0.165 42.271 42.059 0.078 0.000 1.109 160 L HN 0.900 nan 8.230 nan 0.000 0.462 161 N N 1.302 120.095 118.700 0.154 0.000 2.725 161 N HA -0.238 4.499 4.740 -0.006 0.000 0.251 161 N C -0.778 174.756 175.510 0.040 0.000 1.031 161 N CA 0.811 53.900 53.050 0.066 0.000 0.720 161 N CB -1.418 37.109 38.487 0.066 0.000 0.930 161 N HN 0.794 nan 8.380 nan 0.000 0.543 162 H N -0.475 118.614 119.070 0.032 0.000 2.771 162 H HA 0.220 4.772 4.556 -0.006 0.000 0.364 162 H C 0.328 175.672 175.328 0.027 0.000 1.133 162 H CA -0.018 56.044 56.048 0.023 0.000 1.423 162 H CB 0.650 30.425 29.762 0.022 0.000 1.425 162 H HN 0.304 nan 8.280 nan 0.000 0.606 163 Q N 0.401 120.242 119.800 0.067 0.000 2.256 163 Q HA 0.411 4.748 4.340 -0.006 0.000 0.232 163 Q C 1.246 177.289 176.000 0.072 0.000 0.965 163 Q CA -0.330 55.485 55.803 0.021 0.000 0.908 163 Q CB 1.114 29.871 28.738 0.031 0.000 1.209 163 Q HN 0.824 nan 8.270 nan 0.000 0.489 164 A N 0.703 123.547 122.820 0.041 0.000 1.978 164 A HA -0.206 4.111 4.320 -0.006 0.000 0.220 164 A C 2.040 179.654 177.584 0.050 0.000 1.170 164 A CA 2.339 54.415 52.037 0.065 0.000 0.636 164 A CB -0.771 18.250 19.000 0.035 0.000 0.810 164 A HN 0.803 nan 8.150 nan 0.000 0.448 165 T N -0.705 113.857 114.554 0.014 0.000 3.023 165 T HA -0.008 4.339 4.350 -0.006 0.000 0.266 165 T C 0.370 175.001 174.700 -0.116 0.000 1.093 165 T CA 0.493 62.568 62.100 -0.042 0.000 1.129 165 T CB -0.574 68.272 68.868 -0.038 0.000 0.899 165 T HN 0.392 nan 8.240 nan 0.000 0.491 166 D N 0.508 120.878 120.400 -0.051 0.000 2.357 166 D HA 0.187 4.824 4.640 -0.006 0.000 0.242 166 D C -0.305 175.913 176.300 -0.136 0.000 1.153 166 D CA -0.183 53.758 54.000 -0.099 0.000 0.918 166 D CB 0.347 41.170 40.800 0.038 0.000 1.181 166 D HN 0.340 nan 8.370 nan 0.000 0.435 167 F N 0.258 120.175 119.950 -0.055 0.000 2.504 167 F HA 0.263 4.786 4.527 -0.006 0.000 0.369 167 F C 1.576 177.196 175.800 -0.299 0.000 1.082 167 F CA -0.513 57.411 58.000 -0.127 0.000 1.216 167 F CB 0.737 39.553 39.000 -0.307 0.000 1.108 167 F HN 0.123 nan 8.300 nan 0.000 0.554 168 G N 4.249 112.937 108.800 -0.186 0.000 2.349 168 G HA2 0.264 4.220 3.960 -0.006 0.000 0.281 168 G HA3 0.264 4.220 3.960 -0.006 0.000 0.281 168 G C 0.642 175.371 174.900 -0.285 0.000 1.182 168 G CA -0.534 44.137 45.100 -0.716 0.000 0.899 168 G HN 0.758 nan 8.290 nan 0.000 0.455 169 L N 3.694 124.788 121.223 -0.214 0.000 2.013 169 L HA -0.116 4.220 4.340 -0.006 0.000 0.212 169 L C 2.621 179.500 176.870 0.015 0.000 1.073 169 L CA 1.693 56.469 54.840 -0.106 0.000 0.753 169 L CB -0.455 41.566 42.059 -0.063 0.000 0.890 169 L HN 0.594 nan 8.230 nan 0.000 0.432 170 L N -0.700 120.541 121.223 0.029 0.000 2.079 170 L HA -0.223 4.114 4.340 -0.006 0.000 0.210 170 L C 2.238 179.165 176.870 0.095 0.000 1.081 170 L CA 1.294 56.181 54.840 0.078 0.000 0.752 170 L CB -0.849 41.281 42.059 0.118 0.000 0.896 170 L HN 0.338 nan 8.230 nan 0.000 0.433 171 D N -0.789 119.668 120.400 0.094 0.000 2.117 171 D HA -0.186 4.450 4.640 -0.006 0.000 0.198 171 D C 1.898 178.306 176.300 0.180 0.000 0.982 171 D CA 1.183 55.265 54.000 0.137 0.000 0.828 171 D CB -0.177 40.715 40.800 0.152 0.000 0.967 171 D HN 0.350 nan 8.370 nan 0.000 0.464 172 W N 0.984 122.240 121.300 -0.073 0.000 2.519 172 W HA 0.143 4.800 4.660 -0.005 0.000 0.266 172 W C 2.216 178.697 176.519 -0.064 0.000 1.253 172 W CA -0.012 57.283 57.345 -0.083 0.000 1.274 172 W CB -0.490 28.902 29.460 -0.114 0.000 1.114 172 W HN -0.025 nan 8.180 nan 0.000 0.596 173 I N -0.658 120.009 120.570 0.162 0.000 2.480 173 I HA -0.149 4.018 4.170 -0.006 0.000 0.251 173 I C 1.946 178.095 176.117 0.055 0.000 1.124 173 I CA 1.181 62.534 61.300 0.087 0.000 1.444 173 I CB -0.165 37.880 38.000 0.076 0.000 1.098 173 I HN -0.101 nan 8.210 nan 0.000 0.428 174 E N 0.087 120.320 120.200 0.055 0.000 2.086 174 E HA -0.051 4.295 4.350 -0.006 0.000 0.190 174 E C 0.439 177.047 176.600 0.013 0.000 0.975 174 E CA 0.987 57.410 56.400 0.037 0.000 0.813 174 E CB 0.226 29.954 29.700 0.047 0.000 0.768 174 E HN 0.383 nan 8.360 nan 0.000 0.457 175 T N 1.240 115.789 114.554 -0.009 0.000 2.758 175 T HA 0.356 4.702 4.350 -0.006 0.000 0.285 175 T C -2.533 172.115 174.700 -0.086 0.000 0.981 175 T CA -2.272 59.804 62.100 -0.041 0.000 0.965 175 T CB 1.666 70.507 68.868 -0.045 0.000 0.927 175 T HN -0.165 nan 8.240 nan 0.000 0.448 176 P HA 0.349 nan 4.420 nan 0.000 0.273 176 P C -0.112 177.123 177.300 -0.108 0.000 1.250 176 P CA -0.504 62.557 63.100 -0.065 0.000 0.793 176 P CB 0.418 32.106 31.700 -0.021 0.000 1.011 177 A N 0.248 123.007 122.820 -0.102 0.000 2.445 177 A HA 0.398 4.715 4.320 -0.006 0.000 0.242 177 A C 1.728 179.267 177.584 -0.074 0.000 1.075 177 A CA 0.427 52.387 52.037 -0.128 0.000 0.777 177 A CB -0.803 18.136 19.000 -0.102 0.000 1.013 177 A HN 0.625 nan 8.150 nan 0.000 0.493 178 E N 0.777 120.924 120.200 -0.089 0.000 2.047 178 E HA 0.078 4.425 4.350 -0.006 0.000 0.191 178 E C 1.091 177.686 176.600 -0.008 0.000 0.987 178 E CA 1.645 58.016 56.400 -0.048 0.000 0.799 178 E CB -0.814 28.852 29.700 -0.057 0.000 0.752 178 E HN 1.220 nan 8.360 nan 0.000 0.449 179 T N -2.986 111.565 114.554 -0.004 0.000 2.912 179 T HA 0.571 4.918 4.350 -0.006 0.000 0.288 179 T C -0.445 174.312 174.700 0.094 0.000 1.030 179 T CA -0.721 61.407 62.100 0.046 0.000 1.020 179 T CB 1.325 70.206 68.868 0.021 0.000 1.056 179 T HN 0.405 nan 8.240 nan 0.000 0.480 180 F N 2.702 122.651 119.950 -0.001 0.000 2.411 180 F HA 0.636 5.160 4.527 -0.005 0.000 0.355 180 F C -1.172 174.647 175.800 0.031 0.000 1.117 180 F CA -0.816 57.197 58.000 0.021 0.000 1.139 180 F CB 0.605 39.609 39.000 0.006 0.000 1.120 180 F HN 0.445 nan 8.300 nan 0.000 0.493 181 V N 5.583 125.119 119.914 -0.630 0.000 2.540 181 V HA 0.179 4.295 4.120 -0.006 0.000 0.302 181 V C -0.562 175.069 176.094 -0.770 0.000 1.035 181 V CA -0.964 60.938 62.300 -0.663 0.000 0.873 181 V CB 1.618 33.298 31.823 -0.238 0.000 0.992 181 V HN 0.738 nan 8.190 nan 0.000 0.428 182 D N 3.543 123.460 120.400 -0.805 0.000 2.443 182 D HA 0.384 5.020 4.640 -0.006 0.000 0.239 182 D C -0.625 175.612 176.300 -0.104 0.000 1.136 182 D CA 0.629 54.362 54.000 -0.446 0.000 0.879 182 D CB 0.382 41.056 40.800 -0.211 0.000 1.195 182 D HN 0.400 nan 8.370 nan 0.000 0.443 183 F N 0.083 119.962 119.950 -0.118 0.000 2.668 183 F HA 0.717 5.241 4.527 -0.005 0.000 0.309 183 F C -1.011 174.766 175.800 -0.038 0.000 1.117 183 F CA -1.002 56.954 58.000 -0.075 0.000 0.951 183 F CB 1.025 39.980 39.000 -0.076 0.000 1.323 183 F HN 0.279 nan 8.300 nan 0.000 0.451 184 S N -0.026 115.777 115.700 0.171 0.000 2.587 184 S HA 0.629 5.095 4.470 -0.006 0.000 0.269 184 S C -1.274 173.383 174.600 0.094 0.000 1.154 184 S CA -0.953 57.298 58.200 0.085 0.000 0.824 184 S CB 0.988 64.176 63.200 -0.020 0.000 1.118 184 S HN 0.874 nan 8.310 nan 0.000 0.462 185 S N 2.171 117.892 115.700 0.035 0.000 2.576 185 S HA 0.418 4.884 4.470 -0.006 0.000 0.272 185 S C 0.823 175.412 174.600 -0.018 0.000 1.352 185 S CA 0.060 58.254 58.200 -0.009 0.000 1.021 185 S CB 0.151 63.263 63.200 -0.147 0.000 0.887 185 S HN 1.085 nan 8.310 nan 0.000 0.542 186 T N 0.959 115.544 114.554 0.052 0.000 2.855 186 T HA 0.239 4.586 4.350 -0.006 0.000 0.314 186 T C -2.683 172.016 174.700 -0.003 0.000 1.077 186 T CA -1.354 60.784 62.100 0.063 0.000 1.095 186 T CB -0.427 68.502 68.868 0.102 0.000 0.987 186 T HN 0.217 nan 8.240 nan 0.000 0.546 187 P HA 0.254 nan 4.420 nan 0.000 0.269 187 P C 0.632 177.937 177.300 0.009 0.000 1.215 187 P CA -0.228 62.863 63.100 -0.015 0.000 0.780 187 P CB 0.180 31.898 31.700 0.030 0.000 0.898 188 A N 2.501 125.288 122.820 -0.054 0.000 1.972 188 A HA -0.168 4.149 4.320 -0.006 0.000 0.219 188 A C 1.237 178.805 177.584 -0.026 0.000 1.169 188 A CA 1.922 53.936 52.037 -0.038 0.000 0.635 188 A CB -1.067 17.891 19.000 -0.070 0.000 0.810 188 A HN 0.653 nan 8.150 nan 0.000 0.446 189 D N -0.721 119.666 120.400 -0.021 0.000 2.395 189 D HA 0.131 4.768 4.640 -0.006 0.000 0.226 189 D C 0.075 176.431 176.300 0.095 0.000 1.146 189 D CA -0.085 53.891 54.000 -0.040 0.000 0.830 189 D CB 0.004 40.835 40.800 0.052 0.000 0.958 189 D HN 0.328 nan 8.370 nan 0.000 0.501 190 E N -0.256 119.956 120.200 0.020 0.000 2.316 190 E HA 0.348 4.695 4.350 -0.006 0.000 0.258 190 E C -0.226 176.166 176.600 -0.346 0.000 0.952 190 E CA -1.187 55.168 56.400 -0.075 0.000 0.818 190 E CB 2.391 32.130 29.700 0.064 0.000 1.260 190 E HN -0.125 nan 8.360 nan 0.000 0.416 191 V N 1.593 121.182 119.914 -0.542 0.000 2.585 191 V HA 0.041 4.158 4.120 -0.006 0.000 0.296 191 V C 1.059 176.875 176.094 -0.462 0.000 1.035 191 V CA 0.839 62.771 62.300 -0.613 0.000 1.084 191 V CB 0.766 32.207 31.823 -0.638 0.000 0.953 191 V HN 0.858 nan 8.190 nan 0.000 0.483 192 A N 5.534 128.009 122.820 -0.575 0.000 1.924 192 A HA 0.520 4.836 4.320 -0.006 0.000 0.211 192 A C 0.508 177.910 177.584 -0.302 0.000 1.198 192 A CA 0.858 52.525 52.037 -0.617 0.000 0.657 192 A CB 0.187 18.569 19.000 -1.031 0.000 0.852 192 A HN 1.039 nan 8.150 nan 0.000 0.454 193 F N -4.621 114.966 119.950 -0.606 0.000 2.817 193 F HA 0.679 5.203 4.527 -0.005 0.000 0.317 193 F C -1.920 173.528 175.800 -0.587 0.000 1.168 193 F CA -1.888 55.796 58.000 -0.526 0.000 0.911 193 F CB 0.613 39.481 39.000 -0.221 0.000 1.337 193 F HN -0.134 nan 8.300 nan 0.000 0.464 194 F N 2.669 122.364 119.950 -0.425 0.000 2.411 194 F HA 0.458 4.983 4.527 -0.004 0.000 0.352 194 F C 0.428 175.856 175.800 -0.620 0.000 1.123 194 F CA -0.564 57.118 58.000 -0.530 0.000 1.044 194 F CB 1.304 40.100 39.000 -0.340 0.000 1.135 194 F HN 0.394 nan 8.300 nan 0.000 0.461 195 Q N 2.654 122.112 119.800 -0.570 0.000 2.396 195 Q HA 0.507 4.843 4.340 -0.006 0.000 0.221 195 Q C -0.621 175.287 176.000 -0.153 0.000 1.025 195 Q CA -0.340 55.264 55.803 -0.331 0.000 0.946 195 Q CB 1.548 30.083 28.738 -0.338 0.000 1.224 195 Q HN 0.615 nan 8.270 nan 0.000 0.539 196 L N 0.547 121.707 121.223 -0.105 0.000 2.365 196 L HA 0.346 4.683 4.340 -0.006 0.000 0.273 196 L C 0.320 177.188 176.870 -0.003 0.000 1.000 196 L CA -0.819 53.993 54.840 -0.047 0.000 0.819 196 L CB 1.963 44.016 42.059 -0.012 0.000 1.284 196 L HN 0.658 nan 8.230 nan 0.000 0.418 197 S N 0.777 116.512 115.700 0.059 0.000 2.584 197 S HA 0.238 4.705 4.470 -0.006 0.000 0.270 197 S C 0.534 175.200 174.600 0.110 0.000 1.346 197 S CA -0.294 57.963 58.200 0.095 0.000 1.018 197 S CB 1.136 64.421 63.200 0.141 0.000 0.899 197 S HN 0.780 nan 8.310 nan 0.000 0.542 198 G N 1.010 109.888 108.800 0.130 0.000 2.741 198 G HA2 0.535 4.492 3.960 -0.006 0.000 0.301 198 G HA3 0.535 4.492 3.960 -0.006 0.000 0.301 198 G C 0.796 175.787 174.900 0.151 0.000 0.834 198 G CA -0.099 45.101 45.100 0.166 0.000 1.683 198 G HN 1.613 nan 8.290 nan 0.000 0.506 203 T N 0.430 114.995 114.554 0.017 0.000 2.906 203 T HA 0.465 4.811 4.350 -0.006 0.000 0.320 203 T C -2.366 172.340 174.700 0.010 0.000 1.088 203 T CA -0.541 61.544 62.100 -0.025 0.000 1.120 203 T CB 0.736 69.510 68.868 -0.156 0.000 1.000 203 T HN 0.306 nan 8.240 nan 0.000 0.550 204 P HA 0.138 nan 4.420 nan 0.000 0.264 204 P C -0.154 177.204 177.300 0.096 0.000 1.183 204 P CA -0.009 63.164 63.100 0.122 0.000 0.763 204 P CB 0.328 32.163 31.700 0.225 0.000 0.807 205 K N 2.319 122.709 120.400 -0.016 0.000 2.118 205 K HA 0.385 4.701 4.320 -0.006 0.000 0.264 205 K C -0.099 176.538 176.600 0.061 0.000 1.000 205 K CA -0.696 55.545 56.287 -0.077 0.000 0.929 205 K CB 0.641 32.858 32.500 -0.472 0.000 1.021 205 K HN 0.380 nan 8.250 nan 0.000 0.463 206 L N 3.719 124.997 121.223 0.091 0.000 2.276 206 L HA 0.384 4.721 4.340 -0.006 0.000 0.286 206 L C -0.139 176.887 176.870 0.261 0.000 1.061 206 L CA -0.507 54.343 54.840 0.016 0.000 0.807 206 L CB 0.291 42.144 42.059 -0.343 0.000 1.177 206 L HN 0.454 nan 8.230 nan 0.000 0.429 207 I N 5.116 125.777 120.570 0.152 0.000 2.337 207 I HA 0.278 4.444 4.170 -0.006 0.000 0.285 207 I C -2.200 173.960 176.117 0.071 0.000 1.041 207 I CA -1.956 59.385 61.300 0.069 0.000 1.199 207 I CB 1.441 39.288 38.000 -0.256 0.000 1.370 207 I HN 0.298 nan 8.210 nan 0.000 0.470 208 P HA 0.144 nan 4.420 nan 0.000 0.267 208 P C -0.853 176.324 177.300 -0.204 0.000 1.205 208 P CA -0.218 62.857 63.100 -0.041 0.000 0.765 208 P CB 0.505 32.278 31.700 0.122 0.000 0.828 209 R N 1.588 121.804 120.500 -0.474 0.000 2.599 209 R HA 0.495 4.831 4.340 -0.006 0.000 0.295 209 R C 0.292 176.380 176.300 -0.353 0.000 0.963 209 R CA -0.518 55.367 56.100 -0.358 0.000 0.883 209 R CB 1.171 31.099 30.300 -0.620 0.000 1.171 209 R HN 0.431 nan 8.270 nan 0.000 0.450 210 T N -1.587 112.860 114.554 -0.179 0.000 2.902 210 T HA 0.249 4.596 4.350 -0.006 0.000 0.280 210 T C 1.326 175.923 174.700 -0.173 0.000 0.992 210 T CA -0.552 61.388 62.100 -0.267 0.000 1.015 210 T CB 0.979 69.701 68.868 -0.244 0.000 1.044 210 T HN 0.489 nan 8.240 nan 0.000 0.520 211 H N 1.336 120.335 119.070 -0.117 0.000 2.319 211 H HA -0.118 4.435 4.556 -0.005 0.000 0.297 211 H C 2.087 177.365 175.328 -0.083 0.000 1.097 211 H CA 1.911 57.928 56.048 -0.052 0.000 1.285 211 H CB -0.267 29.453 29.762 -0.071 0.000 1.368 211 H HN 0.564 nan 8.280 nan 0.000 0.495 212 N N 1.006 119.617 118.700 -0.149 0.000 2.043 212 N HA -0.152 4.585 4.740 -0.006 0.000 0.193 212 N C 1.777 177.084 175.510 -0.338 0.000 1.037 212 N CA 1.805 54.615 53.050 -0.400 0.000 0.851 212 N CB -0.536 37.306 38.487 -1.074 0.000 1.027 212 N HN 0.626 nan 8.380 nan 0.000 0.422 213 D N -1.096 119.094 120.400 -0.350 0.000 2.123 213 D HA -0.157 4.480 4.640 -0.006 0.000 0.200 213 D C 1.986 178.451 176.300 0.275 0.000 0.976 213 D CA 0.895 54.923 54.000 0.048 0.000 0.831 213 D CB -0.626 40.291 40.800 0.195 0.000 0.974 213 D HN 0.234 nan 8.370 nan 0.000 0.469 214 Y N 0.654 121.009 120.300 0.092 0.000 2.220 214 Y HA -0.047 4.500 4.550 -0.006 0.000 0.291 214 Y C 1.881 177.829 175.900 0.079 0.000 1.129 214 Y CA 1.616 59.792 58.100 0.127 0.000 1.161 214 Y CB -0.487 38.097 38.460 0.207 0.000 0.997 214 Y HN -0.013 nan 8.280 nan 0.000 0.522 215 D N -1.293 119.219 120.400 0.186 0.000 2.117 215 D HA -0.268 4.369 4.640 -0.006 0.000 0.197 215 D C 2.063 178.374 176.300 0.019 0.000 0.987 215 D CA 1.433 55.488 54.000 0.092 0.000 0.829 215 D CB -0.502 40.373 40.800 0.126 0.000 0.961 215 D HN 0.394 nan 8.370 nan 0.000 0.460 216 Y N 1.234 121.521 120.300 -0.021 0.000 2.128 216 Y HA -0.237 4.309 4.550 -0.006 0.000 0.284 216 Y C 2.531 178.317 175.900 -0.190 0.000 1.154 216 Y CA 2.435 60.515 58.100 -0.033 0.000 1.149 216 Y CB -1.028 37.502 38.460 0.117 0.000 0.976 216 Y HN 0.089 nan 8.280 nan 0.000 0.505 217 S N -0.820 114.587 115.700 -0.487 0.000 2.383 217 S HA -0.191 4.276 4.470 -0.006 0.000 0.229 217 S C 2.033 176.270 174.600 -0.604 0.000 1.030 217 S CA 1.643 59.342 58.200 -0.835 0.000 1.002 217 S CB -1.298 61.446 63.200 -0.759 0.000 0.829 217 S HN 0.259 nan 8.310 nan 0.000 0.467 218 V N 2.613 122.260 119.914 -0.444 0.000 2.270 218 V HA -0.144 3.973 4.120 -0.006 0.000 0.245 218 V C 3.015 178.889 176.094 -0.366 0.000 1.043 218 V CA 2.165 64.268 62.300 -0.328 0.000 1.014 218 V CB -0.789 30.909 31.823 -0.208 0.000 0.645 218 V HN 0.488 nan 8.190 nan 0.000 0.447 219 R N 0.217 120.431 120.500 -0.476 0.000 2.081 219 R HA -0.133 4.204 4.340 -0.006 0.000 0.235 219 R C 2.383 178.484 176.300 -0.332 0.000 1.131 219 R CA 1.578 57.308 56.100 -0.617 0.000 0.960 219 R CB -0.630 29.385 30.300 -0.474 0.000 0.856 219 R HN 0.539 nan 8.270 nan 0.000 0.436 220 A N 0.517 123.090 122.820 -0.412 0.000 1.929 220 A HA -0.078 4.239 4.320 -0.006 0.000 0.216 220 A C 2.224 179.611 177.584 -0.328 0.000 1.176 220 A CA 1.326 53.138 52.037 -0.375 0.000 0.628 220 A CB -0.264 18.329 19.000 -0.679 0.000 0.816 220 A HN 0.193 nan 8.150 nan 0.000 0.444 221 S N 0.016 115.498 115.700 -0.364 0.000 2.368 221 S HA -0.046 4.421 4.470 -0.006 0.000 0.225 221 S C 2.330 176.750 174.600 -0.299 0.000 1.030 221 S CA 1.142 59.126 58.200 -0.359 0.000 0.999 221 S CB -0.455 62.620 63.200 -0.209 0.000 0.844 221 S HN 0.785 nan 8.310 nan 0.000 0.459 222 A N 1.475 124.190 122.820 -0.175 0.000 1.908 222 A HA -0.211 4.106 4.320 -0.006 0.000 0.218 222 A C 2.032 179.576 177.584 -0.066 0.000 1.181 222 A CA 2.087 54.087 52.037 -0.061 0.000 0.627 222 A CB -0.718 18.348 19.000 0.109 0.000 0.818 222 A HN 0.555 nan 8.150 nan 0.000 0.445 223 E N 0.090 120.248 120.200 -0.070 0.000 2.051 223 E HA -0.150 4.197 4.350 -0.006 0.000 0.192 223 E C 1.720 178.257 176.600 -0.105 0.000 0.991 223 E CA 1.497 57.864 56.400 -0.055 0.000 0.799 223 E CB -0.399 29.285 29.700 -0.027 0.000 0.748 223 E HN 0.618 nan 8.360 nan 0.000 0.449 224 I N 0.118 120.577 120.570 -0.185 0.000 2.208 224 I HA -0.324 3.842 4.170 -0.006 0.000 0.245 224 I C 1.841 177.819 176.117 -0.232 0.000 1.097 224 I CA 0.983 62.144 61.300 -0.233 0.000 1.363 224 I CB -0.164 37.606 38.000 -0.384 0.000 1.051 224 I HN 0.316 nan 8.210 nan 0.000 0.413 225 C N 1.133 120.274 119.300 -0.266 0.000 2.576 225 C HA 0.285 4.742 4.460 -0.006 0.000 0.267 225 C C 1.772 176.708 174.990 -0.090 0.000 1.364 225 C CA 0.249 59.159 59.018 -0.180 0.000 1.723 225 C CB -1.436 26.192 27.740 -0.186 0.000 1.778 225 C HN 0.789 nan 8.230 nan 0.000 0.572 226 G N 1.367 110.121 108.800 -0.077 0.000 2.249 226 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.273 226 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.273 226 G C 0.029 174.911 174.900 -0.029 0.000 1.036 226 G CA -0.128 44.947 45.100 -0.042 0.000 0.824 226 G HN 0.604 nan 8.290 nan 0.000 0.504 227 L N 0.016 121.222 121.223 -0.028 0.000 2.461 227 L HA 0.385 4.721 4.340 -0.006 0.000 0.272 227 L C 0.772 177.632 176.870 -0.016 0.000 1.197 227 L CA 0.387 55.218 54.840 -0.014 0.000 0.836 227 L CB 0.390 42.450 42.059 0.001 0.000 1.105 227 L HN 0.685 nan 8.230 nan 0.000 0.477 228 N N -1.511 117.175 118.700 -0.023 0.000 3.243 228 N HA 0.159 4.896 4.740 -0.006 0.000 0.280 228 N C 0.147 175.625 175.510 -0.054 0.000 1.545 228 N CA -0.271 52.755 53.050 -0.039 0.000 0.854 228 N CB 0.644 39.111 38.487 -0.034 0.000 1.612 228 N HN 0.354 nan 8.380 nan 0.000 0.577 229 S N -1.230 114.421 115.700 -0.081 0.000 2.474 229 S HA -0.078 4.389 4.470 -0.006 0.000 0.235 229 S C 0.591 175.146 174.600 -0.075 0.000 0.997 229 S CA 0.957 59.085 58.200 -0.120 0.000 0.949 229 S CB -0.954 62.144 63.200 -0.170 0.000 0.766 229 S HN 0.624 nan 8.310 nan 0.000 0.517 230 N N 0.761 119.434 118.700 -0.045 0.000 2.353 230 N HA 0.079 4.816 4.740 -0.006 0.000 0.185 230 N C -0.535 174.968 175.510 -0.012 0.000 1.098 230 N CA 0.133 53.168 53.050 -0.025 0.000 0.872 230 N CB 0.158 38.635 38.487 -0.017 0.000 0.970 230 N HN 0.248 nan 8.380 nan 0.000 0.467 231 T N 1.621 116.167 114.554 -0.013 0.000 2.867 231 T HA 0.113 4.460 4.350 -0.006 0.000 0.297 231 T C 0.238 174.938 174.700 -0.000 0.000 0.989 231 T CA 0.439 62.537 62.100 -0.003 0.000 1.159 231 T CB 0.501 69.367 68.868 -0.003 0.000 0.928 231 T HN 0.102 nan 8.240 nan 0.000 0.538 232 R N 2.596 123.101 120.500 0.008 0.000 2.422 232 R HA 0.384 4.721 4.340 -0.006 0.000 0.307 232 R C -1.155 175.155 176.300 0.016 0.000 1.004 232 R CA -0.885 55.220 56.100 0.008 0.000 0.882 232 R CB 1.209 31.522 30.300 0.022 0.000 1.164 232 R HN 0.370 nan 8.270 nan 0.000 0.489 233 L N 4.392 125.615 121.223 0.000 0.000 2.272 233 L HA 0.355 4.692 4.340 -0.006 0.000 0.289 233 L C -0.842 176.031 176.870 0.006 0.000 1.032 233 L CA -0.742 54.100 54.840 0.003 0.000 0.810 233 L CB 1.072 43.123 42.059 -0.014 0.000 1.205 233 L HN 0.470 nan 8.230 nan 0.000 0.422 234 L N 5.799 127.045 121.223 0.039 0.000 2.455 234 L HA 0.214 4.551 4.340 -0.006 0.000 0.272 234 L C -0.522 176.356 176.870 0.013 0.000 1.174 234 L CA 0.592 55.466 54.840 0.057 0.000 0.869 234 L CB 0.389 42.534 42.059 0.145 0.000 1.130 234 L HN 0.801 nan 8.230 nan 0.000 0.474 235 C N 5.768 125.073 119.300 0.009 0.000 2.288 235 C HA 0.575 5.032 4.460 -0.006 0.000 0.328 235 C C 1.311 176.292 174.990 -0.016 0.000 1.071 235 C CA -0.147 58.862 59.018 -0.015 0.000 1.594 235 C CB -0.752 27.003 27.740 0.025 0.000 1.700 235 C HN 0.982 nan 8.230 nan 0.000 0.436 236 A N 2.249 125.053 122.820 -0.027 0.000 2.140 236 A HA 0.353 4.669 4.320 -0.006 0.000 0.209 236 A C 0.747 178.291 177.584 -0.067 0.000 1.181 236 A CA 0.365 52.398 52.037 -0.007 0.000 0.824 236 A CB 0.071 19.124 19.000 0.088 0.000 0.879 236 A HN 0.712 nan 8.150 nan 0.000 0.480 237 L N 0.201 121.345 121.223 -0.132 0.000 2.468 237 L HA 0.276 4.613 4.340 -0.006 0.000 0.254 237 L C -2.350 174.437 176.870 -0.139 0.000 1.171 237 L CA -2.180 52.566 54.840 -0.157 0.000 0.809 237 L CB 0.064 41.977 42.059 -0.243 0.000 1.155 237 L HN -0.041 nan 8.230 nan 0.000 0.473 238 P HA -0.031 nan 4.420 nan 0.000 0.262 238 P C 0.008 177.186 177.300 -0.203 0.000 1.199 238 P CA 0.192 63.206 63.100 -0.144 0.000 0.763 238 P CB 0.871 32.520 31.700 -0.085 0.000 0.790 239 A N 7.066 129.661 122.820 -0.375 0.000 1.958 239 A HA -0.166 4.150 4.320 -0.006 0.000 0.221 239 A C -0.507 176.706 177.584 -0.619 0.000 1.178 239 A CA 1.978 53.676 52.037 -0.564 0.000 0.642 239 A CB -2.271 16.098 19.000 -1.052 0.000 0.816 239 A HN 0.466 nan 8.150 nan 0.000 0.453 240 P HA -0.043 nan 4.420 nan 0.000 0.236 240 P C 0.453 177.728 177.300 -0.041 0.000 1.177 240 P CA 0.426 63.356 63.100 -0.283 0.000 0.773 240 P CB -0.163 31.439 31.700 -0.163 0.000 0.878 241 H N 0.656 119.678 119.070 -0.081 0.000 2.848 241 H HA 0.040 4.592 4.556 -0.007 0.000 0.341 241 H C 1.278 176.672 175.328 0.110 0.000 1.060 241 H CA 0.363 56.428 56.048 0.029 0.000 1.444 241 H CB 0.495 30.272 29.762 0.026 0.000 1.446 241 H HN -0.161 nan 8.280 nan 0.000 0.583 242 N N 3.447 122.046 118.700 -0.168 0.000 2.091 242 N HA -0.234 4.503 4.740 -0.006 0.000 0.193 242 N C 1.698 177.392 175.510 0.306 0.000 1.021 242 N CA 1.514 54.634 53.050 0.117 0.000 0.862 242 N CB -0.344 38.146 38.487 0.006 0.000 1.018 242 N HN 0.531 nan 8.380 nan 0.000 0.429 243 F N 0.532 120.669 119.950 0.311 0.000 2.075 243 F HA -0.045 4.479 4.527 -0.006 0.000 0.297 243 F C 2.135 178.021 175.800 0.142 0.000 1.113 243 F CA 1.315 59.445 58.000 0.215 0.000 1.218 243 F CB -0.884 38.242 39.000 0.211 0.000 0.984 243 F HN 0.129 nan 8.300 nan 0.000 0.472 244 M N -0.669 118.996 119.600 0.107 0.000 2.492 244 M HA 0.024 4.500 4.480 -0.006 0.000 0.262 244 M C 1.551 177.873 176.300 0.037 0.000 1.090 244 M CA 1.029 56.273 55.300 -0.093 0.000 1.110 244 M CB -0.441 32.092 32.600 -0.112 0.000 1.407 244 M HN 0.236 nan 8.290 nan 0.000 0.470 245 L N -1.337 119.962 121.223 0.126 0.000 2.253 245 L HA 0.199 4.535 4.340 -0.006 0.000 0.205 245 L C 1.721 178.680 176.870 0.149 0.000 1.078 245 L CA 1.588 56.526 54.840 0.164 0.000 0.805 245 L CB -0.059 42.107 42.059 0.179 0.000 0.963 245 L HN 0.439 nan 8.230 nan 0.000 0.459 246 S N -3.910 111.857 115.700 0.111 0.000 2.817 246 S HA 0.250 4.717 4.470 -0.006 0.000 0.262 246 S C 0.491 175.087 174.600 -0.007 0.000 1.051 246 S CA 0.033 58.205 58.200 -0.046 0.000 1.185 246 S CB -0.038 62.937 63.200 -0.375 0.000 1.152 246 S HN 0.123 nan 8.310 nan 0.000 0.653 247 S N 3.684 119.477 115.700 0.156 0.000 2.256 247 S HA 0.395 4.861 4.470 -0.006 0.000 0.210 247 S C -2.205 172.648 174.600 0.421 0.000 1.329 247 S CA -0.860 57.524 58.200 0.307 0.000 1.267 247 S CB 1.157 64.547 63.200 0.316 0.000 1.086 247 S HN 0.439 nan 8.310 nan 0.000 0.468 248 P HA 0.163 nan 4.420 nan 0.000 0.235 248 P C 1.046 178.375 177.300 0.048 0.000 1.177 248 P CA 0.635 63.771 63.100 0.059 0.000 0.785 248 P CB -0.056 31.631 31.700 -0.022 0.000 0.885 249 G N 0.546 109.377 108.800 0.052 0.000 2.749 249 G HA2 -0.227 3.730 3.960 -0.006 0.000 0.242 249 G HA3 -0.227 3.730 3.960 -0.006 0.000 0.242 249 G C 1.117 176.035 174.900 0.031 0.000 1.364 249 G CA 0.087 45.204 45.100 0.029 0.000 0.888 249 G HN 0.334 nan 8.290 nan 0.000 0.566 250 A N -0.919 121.927 122.820 0.043 0.000 1.917 250 A HA 0.017 4.333 4.320 -0.006 0.000 0.219 250 A C 2.728 180.344 177.584 0.053 0.000 1.182 250 A CA 2.465 54.496 52.037 -0.009 0.000 0.633 250 A CB -0.424 18.531 19.000 -0.074 0.000 0.819 250 A HN 1.101 nan 8.150 nan 0.000 0.448 251 L N -0.885 120.419 121.223 0.136 0.000 2.046 251 L HA -0.133 4.204 4.340 -0.006 0.000 0.208 251 L C 2.859 179.830 176.870 0.169 0.000 1.077 251 L CA 1.094 56.053 54.840 0.199 0.000 0.747 251 L CB -0.984 41.202 42.059 0.213 0.000 0.896 251 L HN 0.506 nan 8.230 nan 0.000 0.432 252 G N -0.258 108.600 108.800 0.096 0.000 2.446 252 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.217 252 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.217 252 G C 1.604 176.580 174.900 0.126 0.000 1.168 252 G CA 0.929 46.082 45.100 0.089 0.000 0.771 252 G HN 0.185 nan 8.290 nan 0.000 0.551 253 V N 0.888 120.851 119.914 0.082 0.000 2.343 253 V HA -0.101 4.016 4.120 -0.006 0.000 0.247 253 V C 2.914 179.080 176.094 0.119 0.000 1.051 253 V CA 1.415 63.754 62.300 0.066 0.000 1.036 253 V CB -0.345 31.488 31.823 0.017 0.000 0.654 253 V HN 0.346 nan 8.190 nan 0.000 0.451 254 L N -0.586 120.732 121.223 0.158 0.000 2.093 254 L HA -0.186 4.150 4.340 -0.006 0.000 0.208 254 L C 2.584 179.628 176.870 0.291 0.000 1.085 254 L CA 1.901 56.906 54.840 0.276 0.000 0.755 254 L CB -0.891 41.311 42.059 0.238 0.000 0.904 254 L HN 0.444 nan 8.230 nan 0.000 0.435 255 H N 0.614 119.779 119.070 0.158 0.000 2.353 255 H HA -0.185 4.368 4.556 -0.005 0.000 0.298 255 H C 1.921 177.295 175.328 0.076 0.000 1.103 255 H CA 1.731 57.845 56.048 0.109 0.000 1.293 255 H CB 0.135 29.941 29.762 0.072 0.000 1.372 255 H HN 0.293 nan 8.280 nan 0.000 0.501 256 A N -1.073 121.717 122.820 -0.050 0.000 2.275 256 A HA 0.372 4.689 4.320 -0.006 0.000 0.212 256 A C 1.912 179.433 177.584 -0.104 0.000 1.201 256 A CA 0.711 52.677 52.037 -0.119 0.000 0.843 256 A CB -0.622 18.365 19.000 -0.021 0.000 0.873 256 A HN 0.850 nan 8.150 nan 0.000 0.492 257 G N -1.757 107.008 108.800 -0.058 0.000 2.143 257 G HA2 -0.072 3.884 3.960 -0.006 0.000 0.249 257 G HA3 -0.072 3.884 3.960 -0.006 0.000 0.249 257 G C 0.776 175.586 174.900 -0.150 0.000 0.981 257 G CA 0.456 45.385 45.100 -0.284 0.000 0.665 257 G HN 1.265 nan 8.290 nan 0.000 0.528 258 G N -1.464 107.355 108.800 0.032 0.000 2.531 258 G HA2 0.489 4.446 3.960 -0.006 0.000 0.253 258 G HA3 0.489 4.446 3.960 -0.006 0.000 0.253 258 G C 0.154 175.097 174.900 0.072 0.000 1.439 258 G CA 0.240 45.359 45.100 0.031 0.000 1.056 258 G HN 1.268 nan 8.290 nan 0.000 0.555 259 C N -0.637 118.664 119.300 0.001 0.000 2.482 259 C HA 0.639 5.096 4.460 -0.006 0.000 0.317 259 C C -0.253 174.692 174.990 -0.076 0.000 1.197 259 C CA -0.622 58.364 59.018 -0.054 0.000 1.432 259 C CB 0.546 28.257 27.740 -0.048 0.000 2.062 259 C HN 0.469 nan 8.230 nan 0.000 0.471 260 V N 6.399 126.234 119.914 -0.130 0.000 2.465 260 V HA 0.407 4.524 4.120 -0.006 0.000 0.279 260 V C -0.016 176.010 176.094 -0.115 0.000 1.045 260 V CA -0.191 62.030 62.300 -0.131 0.000 0.938 260 V CB 1.490 33.171 31.823 -0.236 0.000 0.986 260 V HN 0.693 nan 8.190 nan 0.000 0.467 261 V N 6.224 126.092 119.914 -0.076 0.000 2.334 261 V HA 0.408 4.525 4.120 -0.006 0.000 0.281 261 V C 0.175 176.254 176.094 -0.024 0.000 1.016 261 V CA -0.700 61.550 62.300 -0.083 0.000 0.832 261 V CB 1.417 33.203 31.823 -0.062 0.000 0.999 261 V HN 0.727 nan 8.190 nan 0.000 0.439 262 M N 3.866 123.456 119.600 -0.018 0.000 2.242 262 M HA 0.675 5.152 4.480 -0.006 0.000 0.344 262 M C 0.151 176.465 176.300 0.023 0.000 1.140 262 M CA 0.100 55.412 55.300 0.021 0.000 1.160 262 M CB 0.980 33.603 32.600 0.038 0.000 1.491 262 M HN 0.727 nan 8.290 nan 0.000 0.459 263 A N 4.151 126.983 122.820 0.021 0.000 2.475 263 A HA 0.777 5.094 4.320 -0.006 0.000 0.301 263 A C -2.062 175.516 177.584 -0.010 0.000 1.059 263 A CA -1.098 50.951 52.037 0.019 0.000 0.710 263 A CB 1.454 20.484 19.000 0.050 0.000 1.288 263 A HN 0.593 nan 8.150 nan 0.000 0.408 264 P HA -0.054 nan 4.420 nan 0.000 0.221 264 P C -0.081 177.194 177.300 -0.043 0.000 1.150 264 P CA 1.559 64.629 63.100 -0.049 0.000 0.800 264 P CB -0.112 31.561 31.700 -0.045 0.000 0.787 265 N N -3.471 115.219 118.700 -0.016 0.000 3.356 265 N HA 0.196 4.933 4.740 -0.006 0.000 0.246 265 N C -3.126 172.409 175.510 0.041 0.000 1.480 265 N CA -1.536 51.511 53.050 -0.004 0.000 0.877 265 N CB -0.490 37.993 38.487 -0.007 0.000 1.431 265 N HN -0.369 nan 8.380 nan 0.000 0.500 266 P HA 0.092 nan 4.420 nan 0.000 0.256 266 P C -0.615 176.839 177.300 0.257 0.000 1.384 266 P CA 0.090 63.309 63.100 0.197 0.000 0.879 266 P CB 0.086 31.834 31.700 0.079 0.000 1.403 267 E N 2.400 122.642 120.200 0.071 0.000 2.558 267 E HA -0.079 4.268 4.350 -0.006 0.000 0.255 267 E C -1.246 175.227 176.600 -0.211 0.000 0.968 267 E CA -0.947 55.430 56.400 -0.038 0.000 0.939 267 E CB 0.698 30.352 29.700 -0.077 0.000 0.921 267 E HN 0.137 nan 8.360 nan 0.000 0.477 268 P HA -0.140 nan 4.420 nan 0.000 0.215 268 P C 1.693 178.080 177.300 -1.523 0.000 1.157 268 P CA 0.985 63.367 63.100 -1.196 0.000 0.859 268 P CB 0.126 31.188 31.700 -1.063 0.000 0.786 269 L N -0.211 120.448 121.223 -0.940 0.000 2.017 269 L HA -0.169 4.168 4.340 -0.006 0.000 0.208 269 L C 2.745 179.325 176.870 -0.483 0.000 1.073 269 L CA 1.743 56.131 54.840 -0.753 0.000 0.745 269 L CB -1.283 40.490 42.059 -0.477 0.000 0.894 269 L HN 0.105 nan 8.230 nan 0.000 0.432 270 N N -0.084 118.406 118.700 -0.349 0.000 2.084 270 N HA -0.193 4.543 4.740 -0.006 0.000 0.190 270 N C 2.022 177.423 175.510 -0.183 0.000 1.030 270 N CA 1.805 54.733 53.050 -0.203 0.000 0.849 270 N CB 0.043 38.452 38.487 -0.130 0.000 1.012 270 N HN 0.346 nan 8.380 nan 0.000 0.423 271 C N 0.573 119.721 119.300 -0.254 0.000 2.413 271 C HA -0.107 4.350 4.460 -0.006 0.000 0.276 271 C C 2.463 177.378 174.990 -0.124 0.000 1.248 271 C CA 0.314 59.230 59.018 -0.170 0.000 1.742 271 C CB -1.641 25.992 27.740 -0.178 0.000 2.017 271 C HN 0.463 nan 8.230 nan 0.000 0.481 272 F N 2.230 121.917 119.950 -0.438 0.000 2.171 272 F HA -0.125 4.399 4.527 -0.005 0.000 0.300 272 F C 2.778 178.448 175.800 -0.217 0.000 1.090 272 F CA 1.672 59.442 58.000 -0.383 0.000 1.293 272 F CB -1.623 37.110 39.000 -0.444 0.000 1.013 272 F HN 0.335 nan 8.300 nan 0.000 0.486 273 S N 0.147 115.844 115.700 -0.005 0.000 2.387 273 S HA -0.121 4.345 4.470 -0.006 0.000 0.226 273 S C 2.090 176.676 174.600 -0.024 0.000 1.026 273 S CA 0.895 59.084 58.200 -0.020 0.000 0.972 273 S CB -1.005 62.169 63.200 -0.043 0.000 0.814 273 S HN 0.370 nan 8.310 nan 0.000 0.477 274 I N 1.354 121.924 120.570 0.000 0.000 2.252 274 I HA -0.107 4.059 4.170 -0.006 0.000 0.245 274 I C 2.378 178.546 176.117 0.085 0.000 1.102 274 I CA 1.216 62.555 61.300 0.064 0.000 1.385 274 I CB -0.383 37.680 38.000 0.104 0.000 1.064 274 I HN 0.272 nan 8.210 nan 0.000 0.414 275 I N 0.385 120.992 120.570 0.061 0.000 2.208 275 I HA -0.336 3.831 4.170 -0.006 0.000 0.245 275 I C 2.678 178.809 176.117 0.024 0.000 1.097 275 I CA 1.421 62.757 61.300 0.059 0.000 1.363 275 I CB -0.296 37.725 38.000 0.034 0.000 1.051 275 I HN 0.296 nan 8.210 nan 0.000 0.413 276 Q N 1.337 121.131 119.800 -0.009 0.000 2.046 276 Q HA -0.223 4.114 4.340 -0.006 0.000 0.200 276 Q C 2.278 178.239 176.000 -0.064 0.000 0.975 276 Q CA 1.696 57.481 55.803 -0.029 0.000 0.836 276 Q CB -0.326 28.398 28.738 -0.023 0.000 0.896 276 Q HN 0.280 nan 8.270 nan 0.000 0.428 277 R N -1.115 119.305 120.500 -0.133 0.000 2.083 277 R HA -0.156 4.180 4.340 -0.006 0.000 0.237 277 R C 1.166 177.259 176.300 -0.344 0.000 1.137 277 R CA 1.718 57.641 56.100 -0.294 0.000 0.951 277 R CB -0.185 29.824 30.300 -0.485 0.000 0.851 277 R HN 0.486 nan 8.270 nan 0.000 0.434 278 H N 0.096 119.171 119.070 0.008 0.000 2.549 278 H HA 0.143 4.696 4.556 -0.006 0.000 0.279 278 H C 0.027 175.360 175.328 0.009 0.000 1.018 278 H CA -0.032 56.021 56.048 0.009 0.000 1.175 278 H CB 0.751 30.519 29.762 0.010 0.000 1.485 278 H HN 0.202 nan 8.280 nan 0.000 0.543 279 Q N 0.434 120.278 119.800 0.073 0.000 2.452 279 Q HA -0.138 4.199 4.340 -0.006 0.000 0.318 279 Q C -0.146 175.894 176.000 0.066 0.000 1.386 279 Q CA 0.202 56.036 55.803 0.051 0.000 0.872 279 Q CB -2.267 26.493 28.738 0.037 0.000 1.151 279 Q HN 0.205 nan 8.270 nan 0.000 0.417 280 V N 1.983 121.947 119.914 0.083 0.000 2.599 280 V HA -0.071 4.046 4.120 -0.006 0.000 0.300 280 V C 1.492 177.625 176.094 0.066 0.000 1.034 280 V CA 1.104 63.453 62.300 0.081 0.000 1.115 280 V CB 0.828 32.713 31.823 0.103 0.000 0.934 280 V HN 0.610 nan 8.190 nan 0.000 0.485 281 N N 3.264 121.997 118.700 0.056 0.000 2.171 281 N HA 0.221 4.958 4.740 -0.006 0.000 0.212 281 N C -0.254 175.289 175.510 0.056 0.000 1.184 281 N CA -0.079 53.002 53.050 0.050 0.000 0.888 281 N CB 0.594 39.101 38.487 0.034 0.000 1.038 281 N HN 0.622 nan 8.380 nan 0.000 0.517 282 M N 0.323 119.960 119.600 0.062 0.000 2.433 282 M HA 0.716 5.192 4.480 -0.006 0.000 0.290 282 M C -2.109 174.234 176.300 0.071 0.000 1.173 282 M CA -0.664 54.671 55.300 0.058 0.000 0.905 282 M CB 2.387 35.006 32.600 0.032 0.000 1.692 282 M HN 0.093 nan 8.290 nan 0.000 0.462 283 A N 1.795 124.653 122.820 0.065 0.000 2.594 283 A HA 0.933 5.250 4.320 -0.006 0.000 0.291 283 A C -1.553 175.992 177.584 -0.064 0.000 1.105 283 A CA -0.629 51.429 52.037 0.035 0.000 0.694 283 A CB 2.063 21.157 19.000 0.156 0.000 1.291 283 A HN 0.699 nan 8.150 nan 0.000 0.410 284 S N 0.057 115.649 115.700 -0.179 0.000 2.619 284 S HA 0.730 5.197 4.470 -0.006 0.000 0.280 284 S C -0.987 173.384 174.600 -0.381 0.000 1.150 284 S CA -0.387 57.633 58.200 -0.300 0.000 0.978 284 S CB 0.917 63.774 63.200 -0.571 0.000 1.041 284 S HN 0.619 nan 8.310 nan 0.000 0.485 285 L N 1.947 123.011 121.223 -0.265 0.000 2.359 285 L HA 0.728 5.065 4.340 -0.006 0.000 0.256 285 L C -0.395 176.421 176.870 -0.091 0.000 1.026 285 L CA -1.350 53.318 54.840 -0.286 0.000 0.828 285 L CB 1.912 43.669 42.059 -0.503 0.000 1.406 285 L HN 0.551 nan 8.230 nan 0.000 0.413 286 V N -1.990 117.849 119.914 -0.125 0.000 2.837 286 V HA 0.420 4.537 4.120 -0.006 0.000 0.310 286 V C -2.201 173.790 176.094 -0.172 0.000 1.059 286 V CA -1.418 60.821 62.300 -0.102 0.000 1.004 286 V CB 1.072 32.858 31.823 -0.063 0.000 1.045 286 V HN 0.568 nan 8.190 nan 0.000 0.465 287 P HA -0.152 nan 4.420 nan 0.000 0.216 287 P C 2.045 179.360 177.300 0.025 0.000 1.150 287 P CA 2.318 65.389 63.100 -0.047 0.000 0.843 287 P CB 0.023 31.804 31.700 0.135 0.000 0.787 288 S N -0.680 115.023 115.700 0.005 0.000 2.399 288 S HA -0.154 4.312 4.470 -0.006 0.000 0.231 288 S C 2.055 176.654 174.600 -0.003 0.000 1.022 288 S CA 1.305 59.515 58.200 0.016 0.000 0.983 288 S CB -1.365 61.841 63.200 0.009 0.000 0.803 288 S HN 0.123 nan 8.310 nan 0.000 0.480 289 A N 1.333 124.111 122.820 -0.071 0.000 1.930 289 A HA 0.209 4.526 4.320 -0.006 0.000 0.215 289 A C 2.374 179.839 177.584 -0.199 0.000 1.176 289 A CA 1.151 53.109 52.037 -0.132 0.000 0.632 289 A CB -0.946 17.910 19.000 -0.240 0.000 0.819 289 A HN 0.432 nan 8.150 nan 0.000 0.445 290 V N 0.540 120.339 119.914 -0.192 0.000 2.332 290 V HA -0.310 3.807 4.120 -0.006 0.000 0.248 290 V C 2.407 178.574 176.094 0.123 0.000 1.055 290 V CA 2.159 64.411 62.300 -0.081 0.000 1.038 290 V CB -0.756 31.069 31.823 0.003 0.000 0.651 290 V HN 0.584 nan 8.190 nan 0.000 0.450 291 I N -0.702 119.943 120.570 0.126 0.000 2.208 291 I HA -0.326 3.841 4.170 -0.006 0.000 0.245 291 I C 2.542 178.762 176.117 0.173 0.000 1.097 291 I CA 1.867 63.254 61.300 0.146 0.000 1.363 291 I CB -0.336 37.730 38.000 0.110 0.000 1.051 291 I HN 0.291 nan 8.210 nan 0.000 0.413 292 M N -0.901 118.803 119.600 0.173 0.000 2.108 292 M HA -0.236 4.241 4.480 -0.006 0.000 0.261 292 M C 2.213 178.718 176.300 0.342 0.000 1.066 292 M CA 2.043 57.471 55.300 0.214 0.000 1.107 292 M CB -0.598 32.123 32.600 0.202 0.000 1.356 292 M HN 0.280 nan 8.290 nan 0.000 0.406 293 W N 0.837 122.201 121.300 0.108 0.000 2.381 293 W HA -0.030 4.627 4.660 -0.005 0.000 0.301 293 W C 2.148 178.845 176.519 0.297 0.000 1.205 293 W CA 0.730 58.231 57.345 0.261 0.000 1.285 293 W CB -1.136 28.509 29.460 0.307 0.000 1.133 293 W HN 0.137 nan 8.180 nan 0.000 0.521 294 L N 0.035 121.515 121.223 0.429 0.000 2.079 294 L HA -0.234 4.103 4.340 -0.006 0.000 0.210 294 L C 2.157 179.163 176.870 0.227 0.000 1.081 294 L CA 1.519 56.528 54.840 0.282 0.000 0.752 294 L CB -0.773 41.412 42.059 0.210 0.000 0.896 294 L HN 0.046 nan 8.230 nan 0.000 0.433 295 E N -0.287 120.043 120.200 0.216 0.000 2.204 295 E HA -0.176 4.171 4.350 -0.006 0.000 0.195 295 E C 1.750 178.466 176.600 0.195 0.000 0.990 295 E CA 0.784 57.285 56.400 0.168 0.000 0.821 295 E CB 0.199 29.979 29.700 0.132 0.000 0.750 295 E HN 0.336 nan 8.360 nan 0.000 0.477 296 K N -0.634 119.933 120.400 0.278 0.000 2.367 296 K HA 0.227 4.544 4.320 -0.006 0.000 0.195 296 K C 1.759 178.640 176.600 0.469 0.000 1.060 296 K CA 0.496 57.010 56.287 0.378 0.000 1.022 296 K CB 0.674 33.378 32.500 0.339 0.000 0.894 296 K HN -0.002 nan 8.250 nan 0.000 0.540 297 A N 1.961 124.985 122.820 0.341 0.000 1.933 297 A HA -0.098 4.218 4.320 -0.006 0.000 0.218 297 A C 2.396 180.015 177.584 0.058 0.000 1.175 297 A CA 1.987 54.092 52.037 0.113 0.000 0.628 297 A CB -0.495 18.553 19.000 0.081 0.000 0.814 297 A HN 0.251 nan 8.150 nan 0.000 0.444 298 A N -0.856 122.013 122.820 0.081 0.000 1.908 298 A HA -0.269 4.047 4.320 -0.006 0.000 0.218 298 A C 2.187 179.764 177.584 -0.012 0.000 1.181 298 A CA 1.898 53.952 52.037 0.029 0.000 0.627 298 A CB -0.595 18.425 19.000 0.032 0.000 0.818 298 A HN 0.654 nan 8.150 nan 0.000 0.445 299 Q N -2.291 117.507 119.800 -0.003 0.000 2.230 299 Q HA -0.113 4.223 4.340 -0.006 0.000 0.202 299 Q C 0.189 175.948 176.000 -0.401 0.000 0.963 299 Q CA 1.150 56.836 55.803 -0.195 0.000 0.866 299 Q CB -0.003 28.599 28.738 -0.228 0.000 0.931 299 Q HN 0.808 nan 8.270 nan 0.000 0.452 300 Y N -0.779 119.506 120.300 -0.025 0.000 2.720 300 Y HA 0.228 4.775 4.550 -0.005 0.000 0.268 300 Y C 1.239 177.018 175.900 -0.201 0.000 1.142 300 Y CA -0.486 57.566 58.100 -0.079 0.000 1.193 300 Y CB 0.429 38.898 38.460 0.016 0.000 1.176 300 Y HN -0.023 nan 8.280 nan 0.000 0.542 301 K N 0.758 121.118 120.400 -0.067 0.000 2.071 301 K HA -0.293 4.023 4.320 -0.006 0.000 0.217 301 K C 1.157 177.709 176.600 -0.081 0.000 1.054 301 K CA 2.530 58.766 56.287 -0.085 0.000 0.937 301 K CB -0.005 32.460 32.500 -0.058 0.000 0.719 301 K HN 0.285 nan 8.250 nan 0.000 0.454 302 D N 0.220 120.587 120.400 -0.054 0.000 2.123 302 D HA -0.175 4.461 4.640 -0.006 0.000 0.196 302 D C 2.003 178.279 176.300 -0.040 0.000 0.992 302 D CA 1.226 55.203 54.000 -0.038 0.000 0.833 302 D CB -0.120 40.665 40.800 -0.026 0.000 0.954 302 D HN 0.420 nan 8.370 nan 0.000 0.455 303 Q N -0.365 119.413 119.800 -0.037 0.000 2.230 303 Q HA -0.032 4.304 4.340 -0.006 0.000 0.202 303 Q C 2.044 177.978 176.000 -0.110 0.000 0.963 303 Q CA 0.660 56.438 55.803 -0.042 0.000 0.866 303 Q CB 0.184 28.936 28.738 0.024 0.000 0.931 303 Q HN 0.502 nan 8.270 nan 0.000 0.452 304 I N -3.471 116.986 120.570 -0.187 0.000 4.025 304 I HA 0.107 4.273 4.170 -0.006 0.000 0.336 304 I C 1.378 177.440 176.117 -0.092 0.000 1.390 304 I CA -0.204 60.977 61.300 -0.198 0.000 1.099 304 I CB 0.354 38.105 38.000 -0.416 0.000 1.049 304 I HN -0.162 nan 8.210 nan 0.000 0.394 305 Q N 2.140 121.902 119.800 -0.064 0.000 2.152 305 Q HA -0.176 4.160 4.340 -0.006 0.000 0.206 305 Q C 2.471 178.467 176.000 -0.007 0.000 0.985 305 Q CA 2.347 58.133 55.803 -0.030 0.000 0.863 305 Q CB -0.399 28.325 28.738 -0.023 0.000 0.904 305 Q HN 0.805 nan 8.270 nan 0.000 0.422 306 S N -0.347 115.350 115.700 -0.004 0.000 2.474 306 S HA -0.055 4.412 4.470 -0.006 0.000 0.235 306 S C 1.092 175.709 174.600 0.029 0.000 0.997 306 S CA -0.012 58.196 58.200 0.013 0.000 0.949 306 S CB -0.457 62.752 63.200 0.015 0.000 0.766 306 S HN 0.262 nan 8.310 nan 0.000 0.517 307 L N 1.698 122.943 121.223 0.037 0.000 2.540 307 L HA 0.110 4.447 4.340 -0.006 0.000 0.276 307 L C 1.376 178.281 176.870 0.059 0.000 1.212 307 L CA 0.268 55.149 54.840 0.067 0.000 0.893 307 L CB 0.385 42.506 42.059 0.103 0.000 1.138 307 L HN 0.284 nan 8.230 nan 0.000 0.491 308 K N 3.006 123.440 120.400 0.058 0.000 2.436 308 K HA 0.268 4.584 4.320 -0.006 0.000 0.198 308 K C -0.634 175.999 176.600 0.055 0.000 1.174 308 K CA -0.095 56.221 56.287 0.048 0.000 0.951 308 K CB 0.820 33.340 32.500 0.034 0.000 1.040 308 K HN 0.306 nan 8.250 nan 0.000 0.536 309 L N 1.250 122.511 121.223 0.063 0.000 2.505 309 L HA 0.442 4.779 4.340 -0.006 0.000 0.266 309 L C -2.117 174.798 176.870 0.076 0.000 0.954 309 L CA -0.882 53.996 54.840 0.064 0.000 0.852 309 L CB 1.918 44.004 42.059 0.045 0.000 1.282 309 L HN -0.116 nan 8.230 nan 0.000 0.403 310 L N 4.126 125.399 121.223 0.083 0.000 2.325 310 L HA 0.591 4.928 4.340 -0.006 0.000 0.281 310 L C -0.758 176.153 176.870 0.068 0.000 1.004 310 L CA 0.094 54.974 54.840 0.066 0.000 0.823 310 L CB 1.735 43.838 42.059 0.073 0.000 1.236 310 L HN 0.727 nan 8.230 nan 0.000 0.415 311 Q N 3.776 123.619 119.800 0.071 0.000 2.235 311 Q HA 0.626 4.963 4.340 -0.006 0.000 0.250 311 Q C -1.185 174.880 176.000 0.108 0.000 0.909 311 Q CA -0.759 55.134 55.803 0.150 0.000 0.910 311 Q CB 2.407 31.328 28.738 0.306 0.000 1.223 311 Q HN 0.515 nan 8.270 nan 0.000 0.432 312 V N 1.325 121.251 119.914 0.020 0.000 2.483 312 V HA 0.805 4.922 4.120 -0.006 0.000 0.297 312 V C 0.085 176.056 176.094 -0.205 0.000 1.027 312 V CA -0.585 61.595 62.300 -0.200 0.000 0.855 312 V CB 1.619 32.982 31.823 -0.767 0.000 0.995 312 V HN 0.922 nan 8.190 nan 0.000 0.424 313 G N 1.603 110.273 108.800 -0.217 0.000 2.708 313 G HA2 0.676 4.633 3.960 -0.006 0.000 0.289 313 G HA3 0.676 4.633 3.960 -0.006 0.000 0.289 313 G C 0.430 175.165 174.900 -0.274 0.000 1.416 313 G CA 0.117 44.948 45.100 -0.449 0.000 0.829 313 G HN 1.482 nan 8.290 nan 0.000 0.480 314 G N -1.709 106.963 108.800 -0.212 0.000 2.259 314 G HA2 0.391 4.348 3.960 -0.006 0.000 0.217 314 G HA3 0.391 4.348 3.960 -0.006 0.000 0.217 314 G C 0.443 175.335 174.900 -0.013 0.000 1.001 314 G CA 1.183 46.236 45.100 -0.079 0.000 0.627 314 G HN 2.424 nan 8.290 nan 0.000 0.501 315 A N -0.922 121.885 122.820 -0.022 0.000 2.566 315 A HA 0.856 5.172 4.320 -0.006 0.000 0.290 315 A C 0.174 177.778 177.584 0.033 0.000 1.071 315 A CA 0.888 52.930 52.037 0.008 0.000 0.658 315 A CB 0.400 19.410 19.000 0.016 0.000 1.285 315 A HN 1.803 nan 8.150 nan 0.000 0.427 316 S N -0.339 115.386 115.700 0.041 0.000 2.575 316 S HA 0.343 4.809 4.470 -0.006 0.000 0.295 316 S C -0.758 173.951 174.600 0.182 0.000 1.267 316 S CA 0.469 58.709 58.200 0.068 0.000 1.074 316 S CB -0.503 62.718 63.200 0.035 0.000 0.829 316 S HN 1.324 nan 8.310 nan 0.000 0.497 317 F N 8.153 128.092 119.950 -0.019 0.000 2.691 317 F HA 0.442 4.965 4.527 -0.007 0.000 0.371 317 F C -2.276 173.529 175.800 0.009 0.000 1.159 317 F CA -2.468 55.532 58.000 0.000 0.000 1.174 317 F CB 1.006 40.012 39.000 0.011 0.000 1.419 317 F HN 0.421 nan 8.300 nan 0.000 0.514 318 P HA 0.025 nan 4.420 nan 0.000 0.269 318 P C 0.825 177.928 177.300 -0.327 0.000 1.215 318 P CA 0.163 63.151 63.100 -0.187 0.000 0.780 318 P CB 1.000 32.626 31.700 -0.123 0.000 0.898 319 E N 1.747 121.831 120.200 -0.194 0.000 2.114 319 E HA -0.253 4.094 4.350 -0.006 0.000 0.199 319 E C 1.689 178.135 176.600 -0.256 0.000 1.008 319 E CA 2.166 58.461 56.400 -0.176 0.000 0.810 319 E CB -0.163 29.487 29.700 -0.083 0.000 0.739 319 E HN 0.549 nan 8.360 nan 0.000 0.456 320 S N -0.030 115.540 115.700 -0.216 0.000 2.399 320 S HA -0.170 4.296 4.470 -0.006 0.000 0.231 320 S C 1.958 176.418 174.600 -0.232 0.000 1.022 320 S CA 0.923 59.004 58.200 -0.197 0.000 0.983 320 S CB -0.252 62.869 63.200 -0.131 0.000 0.803 320 S HN 0.215 nan 8.310 nan 0.000 0.480 321 L N 1.888 122.922 121.223 -0.316 0.000 2.095 321 L HA 0.343 4.680 4.340 -0.006 0.000 0.204 321 L C 2.907 179.518 176.870 -0.432 0.000 1.080 321 L CA 1.336 55.969 54.840 -0.344 0.000 0.759 321 L CB -1.495 40.316 42.059 -0.414 0.000 0.914 321 L HN 0.375 nan 8.230 nan 0.000 0.439 322 A N -0.475 121.916 122.820 -0.715 0.000 1.892 322 A HA -0.266 4.051 4.320 -0.006 0.000 0.218 322 A C 2.406 179.935 177.584 -0.092 0.000 1.188 322 A CA 1.931 53.783 52.037 -0.309 0.000 0.631 322 A CB -0.561 18.378 19.000 -0.102 0.000 0.822 322 A HN 0.417 nan 8.150 nan 0.000 0.447 323 R N -0.620 119.592 120.500 -0.480 0.000 2.152 323 R HA -0.143 4.194 4.340 -0.006 0.000 0.232 323 R C 2.267 178.387 176.300 -0.299 0.000 1.117 323 R CA 1.483 57.101 56.100 -0.802 0.000 0.981 323 R CB -0.278 29.557 30.300 -0.776 0.000 0.870 323 R HN 0.711 nan 8.270 nan 0.000 0.451 324 Q N -0.010 119.703 119.800 -0.145 0.000 2.297 324 Q HA -0.070 4.266 4.340 -0.006 0.000 0.204 324 Q C 2.060 178.103 176.000 0.071 0.000 0.962 324 Q CA 0.828 56.616 55.803 -0.026 0.000 0.879 324 Q CB 0.155 28.893 28.738 0.000 0.000 0.947 324 Q HN 0.170 nan 8.270 nan 0.000 0.462 325 V N 2.048 122.046 119.914 0.141 0.000 2.237 325 V HA -0.201 3.916 4.120 -0.006 0.000 0.245 325 V C -0.740 175.464 176.094 0.182 0.000 1.046 325 V CA 2.138 64.566 62.300 0.213 0.000 1.007 325 V CB -1.467 30.537 31.823 0.302 0.000 0.638 325 V HN 0.327 nan 8.190 nan 0.000 0.445 326 P HA -0.148 nan 4.420 nan 0.000 0.219 326 P C 1.465 178.832 177.300 0.112 0.000 1.150 326 P CA 1.511 64.713 63.100 0.170 0.000 0.814 326 P CB 0.205 32.046 31.700 0.235 0.000 0.787 327 E N 0.106 120.356 120.200 0.083 0.000 2.072 327 E HA -0.096 4.250 4.350 -0.006 0.000 0.191 327 E C 1.801 178.430 176.600 0.048 0.000 0.985 327 E CA 1.292 57.720 56.400 0.047 0.000 0.801 327 E CB -0.628 29.077 29.700 0.010 0.000 0.750 327 E HN -0.012 nan 8.360 nan 0.000 0.452 328 V N -0.276 119.676 119.914 0.064 0.000 2.922 328 V HA 0.051 4.168 4.120 -0.006 0.000 0.242 328 V C 1.921 178.058 176.094 0.071 0.000 1.094 328 V CA 0.635 62.974 62.300 0.066 0.000 1.106 328 V CB -0.039 31.834 31.823 0.083 0.000 0.799 328 V HN 0.221 nan 8.190 nan 0.000 0.474 329 L N 0.003 121.288 121.223 0.102 0.000 2.567 329 L HA 0.262 4.598 4.340 -0.006 0.000 0.225 329 L C 0.386 177.301 176.870 0.075 0.000 1.119 329 L CA 0.314 55.217 54.840 0.105 0.000 0.871 329 L CB -0.647 41.526 42.059 0.190 0.000 1.036 329 L HN 0.493 nan 8.230 nan 0.000 0.459 330 N N 0.103 118.846 118.700 0.072 0.000 2.738 330 N HA -0.180 4.557 4.740 -0.006 0.000 0.249 330 N C -0.351 175.198 175.510 0.065 0.000 1.047 330 N CA 0.410 53.494 53.050 0.057 0.000 0.707 330 N CB -1.360 37.144 38.487 0.027 0.000 0.937 330 N HN 0.560 nan 8.380 nan 0.000 0.545 331 C N -2.330 117.025 119.300 0.090 0.000 3.288 331 C HA 0.680 5.137 4.460 -0.006 0.000 0.318 331 C C -0.033 175.020 174.990 0.105 0.000 1.356 331 C CA -1.637 57.435 59.018 0.090 0.000 1.359 331 C CB 1.605 29.404 27.740 0.099 0.000 1.688 331 C HN 0.352 nan 8.230 nan 0.000 0.467 332 K N 0.901 121.352 120.400 0.085 0.000 2.355 332 K HA 0.552 4.869 4.320 -0.006 0.000 0.270 332 K C -0.665 175.995 176.600 0.100 0.000 1.003 332 K CA -0.086 56.249 56.287 0.080 0.000 0.957 332 K CB 0.473 33.002 32.500 0.047 0.000 0.939 332 K HN 0.842 nan 8.250 nan 0.000 0.482 333 L N 2.939 124.227 121.223 0.107 0.000 2.309 333 L HA 0.400 4.737 4.340 -0.006 0.000 0.282 333 L C -1.090 175.833 176.870 0.088 0.000 1.036 333 L CA 0.164 55.085 54.840 0.136 0.000 0.806 333 L CB 1.468 43.672 42.059 0.241 0.000 1.220 333 L HN 0.803 nan 8.230 nan 0.000 0.429 334 Q N 3.568 123.433 119.800 0.108 0.000 2.321 334 Q HA 0.395 4.732 4.340 -0.006 0.000 0.270 334 Q C -1.506 174.571 176.000 0.128 0.000 1.032 334 Q CA -0.660 55.210 55.803 0.112 0.000 0.784 334 Q CB 1.611 30.425 28.738 0.127 0.000 1.264 334 Q HN 0.716 nan 8.270 nan 0.000 0.448 335 Q N 1.779 121.654 119.800 0.125 0.000 2.235 335 Q HA 0.500 4.837 4.340 -0.006 0.000 0.250 335 Q C -0.955 175.074 176.000 0.048 0.000 0.909 335 Q CA -0.557 55.303 55.803 0.096 0.000 0.910 335 Q CB 2.124 30.949 28.738 0.145 0.000 1.223 335 Q HN 0.408 nan 8.270 nan 0.000 0.432 336 V N 3.313 123.185 119.914 -0.070 0.000 2.525 336 V HA 0.329 4.445 4.120 -0.006 0.000 0.299 336 V C -1.154 174.811 176.094 -0.214 0.000 1.034 336 V CA -0.790 61.365 62.300 -0.241 0.000 0.863 336 V CB 1.270 32.848 31.823 -0.408 0.000 0.999 336 V HN 0.635 nan 8.190 nan 0.000 0.423 337 F N 4.676 124.442 119.950 -0.308 0.000 2.366 337 F HA 0.902 5.425 4.527 -0.006 0.000 0.366 337 F C 0.229 175.893 175.800 -0.227 0.000 1.096 337 F CA -0.981 56.885 58.000 -0.222 0.000 1.060 337 F CB 0.982 39.911 39.000 -0.117 0.000 1.282 337 F HN 0.579 nan 8.300 nan 0.000 0.450 338 G N 6.174 114.774 108.800 -0.334 0.000 2.730 338 G HA2 0.730 4.687 3.960 -0.006 0.000 0.289 338 G HA3 0.730 4.687 3.960 -0.006 0.000 0.289 338 G C -1.499 173.286 174.900 -0.191 0.000 1.341 338 G CA -1.204 43.668 45.100 -0.379 0.000 0.932 338 G HN 0.763 nan 8.290 nan 0.000 0.481 339 M N -0.842 118.682 119.600 -0.127 0.000 2.433 339 M HA 0.670 5.147 4.480 -0.006 0.000 0.290 339 M C 0.537 176.813 176.300 -0.040 0.000 1.173 339 M CA -0.990 54.294 55.300 -0.025 0.000 0.905 339 M CB 2.269 34.882 32.600 0.021 0.000 1.692 339 M HN 0.645 nan 8.290 nan 0.000 0.462 340 A N 0.852 123.638 122.820 -0.056 0.000 2.070 340 A HA -0.089 4.228 4.320 -0.006 0.000 0.220 340 A C 1.554 179.013 177.584 -0.209 0.000 1.159 340 A CA 1.936 53.912 52.037 -0.102 0.000 0.656 340 A CB -0.705 18.215 19.000 -0.134 0.000 0.800 340 A HN 0.980 nan 8.150 nan 0.000 0.453 341 E N -1.282 118.706 120.200 -0.353 0.000 2.338 341 E HA 0.261 4.608 4.350 -0.006 0.000 0.197 341 E C 1.346 177.721 176.600 -0.375 0.000 1.007 341 E CA 0.969 56.883 56.400 -0.809 0.000 0.849 341 E CB 0.018 29.040 29.700 -1.131 0.000 0.774 341 E HN 0.665 nan 8.360 nan 0.000 0.506 342 G N -0.360 108.380 108.800 -0.101 0.000 1.927 342 G HA2 -0.141 3.815 3.960 -0.006 0.000 0.076 342 G HA3 -0.141 3.815 3.960 -0.006 0.000 0.076 342 G C -0.879 174.098 174.900 0.128 0.000 0.850 342 G CA -0.512 44.627 45.100 0.065 0.000 1.089 342 G HN 0.137 nan 8.290 nan 0.000 0.317 343 L N 2.030 123.213 121.223 -0.067 0.000 2.795 343 L HA 0.373 4.710 4.340 -0.006 0.000 0.290 343 L C -0.112 176.741 176.870 -0.028 0.000 1.206 343 L CA 0.390 55.200 54.840 -0.050 0.000 0.919 343 L CB 0.151 42.128 42.059 -0.137 0.000 1.227 343 L HN 0.481 nan 8.230 nan 0.000 0.483 344 V N 5.880 125.846 119.914 0.086 0.000 2.540 344 V HA 0.517 4.634 4.120 -0.006 0.000 0.302 344 V C -0.195 175.729 176.094 -0.284 0.000 1.035 344 V CA -0.922 61.236 62.300 -0.237 0.000 0.873 344 V CB 1.898 33.540 31.823 -0.301 0.000 0.992 344 V HN 0.835 nan 8.190 nan 0.000 0.428 345 N N 3.171 121.614 118.700 -0.428 0.000 2.372 345 N HA 0.587 5.324 4.740 -0.006 0.000 0.291 345 N C -1.671 173.632 175.510 -0.344 0.000 1.024 345 N CA -0.354 52.555 53.050 -0.234 0.000 0.873 345 N CB 2.478 40.922 38.487 -0.071 0.000 1.206 345 N HN 0.576 nan 8.380 nan 0.000 0.486 346 Y N -0.223 120.080 120.300 0.005 0.000 2.425 346 Y HA 0.195 4.742 4.550 -0.004 0.000 0.344 346 Y C 0.911 176.825 175.900 0.023 0.000 0.969 346 Y CA -0.990 57.115 58.100 0.008 0.000 1.052 346 Y CB 1.498 39.952 38.460 -0.009 0.000 1.215 346 Y HN 0.395 nan 8.280 nan 0.000 0.451 347 T N 1.099 115.760 114.554 0.178 0.000 2.930 347 T HA 0.322 4.668 4.350 -0.006 0.000 0.306 347 T C 0.192 174.954 174.700 0.102 0.000 1.045 347 T CA -0.963 61.203 62.100 0.111 0.000 1.134 347 T CB 0.481 69.390 68.868 0.068 0.000 0.961 347 T HN 0.388 nan 8.240 nan 0.000 0.545 348 R N 2.248 122.782 120.500 0.058 0.000 2.528 348 R HA 0.346 4.683 4.340 -0.006 0.000 0.271 348 R C 1.625 177.928 176.300 0.004 0.000 1.056 348 R CA -1.029 55.087 56.100 0.027 0.000 1.117 348 R CB 0.286 30.599 30.300 0.021 0.000 1.085 348 R HN 0.739 nan 8.270 nan 0.000 0.530 349 L N 0.757 121.975 121.223 -0.009 0.000 2.275 349 L HA -0.168 4.169 4.340 -0.006 0.000 0.215 349 L C 0.964 177.825 176.870 -0.016 0.000 1.119 349 L CA 1.331 56.163 54.840 -0.013 0.000 0.790 349 L CB -0.317 41.732 42.059 -0.017 0.000 0.919 349 L HN 0.609 nan 8.230 nan 0.000 0.443 350 D N -2.693 117.700 120.400 -0.012 0.000 2.463 350 D HA 0.053 4.689 4.640 -0.006 0.000 0.224 350 D C 0.155 176.448 176.300 -0.013 0.000 1.174 350 D CA -0.398 53.596 54.000 -0.011 0.000 0.829 350 D CB -0.213 40.585 40.800 -0.004 0.000 0.993 350 D HN -0.006 nan 8.370 nan 0.000 0.497 351 D N 0.928 121.316 120.400 -0.019 0.000 2.368 351 D HA 0.083 4.720 4.640 -0.006 0.000 0.240 351 D C 0.708 176.979 176.300 -0.048 0.000 1.169 351 D CA 0.060 54.045 54.000 -0.025 0.000 0.906 351 D CB 1.134 41.919 40.800 -0.024 0.000 1.187 351 D HN 0.221 nan 8.370 nan 0.000 0.435 352 S N 0.717 116.392 115.700 -0.040 0.000 2.584 352 S HA 0.022 4.489 4.470 -0.006 0.000 0.270 352 S C 0.778 175.311 174.600 -0.112 0.000 1.346 352 S CA -0.543 57.628 58.200 -0.047 0.000 1.018 352 S CB 0.898 64.089 63.200 -0.016 0.000 0.899 352 S HN 0.253 nan 8.310 nan 0.000 0.542 353 D N 0.966 121.296 120.400 -0.116 0.000 2.116 353 D HA -0.119 4.517 4.640 -0.006 0.000 0.193 353 D C 1.809 178.001 176.300 -0.180 0.000 0.998 353 D CA 1.829 55.684 54.000 -0.242 0.000 0.836 353 D CB -0.370 40.444 40.800 0.023 0.000 0.951 353 D HN 0.816 nan 8.370 nan 0.000 0.449 354 E N 0.561 120.769 120.200 0.012 0.000 2.058 354 E HA -0.187 4.159 4.350 -0.006 0.000 0.194 354 E C 2.032 178.649 176.600 0.029 0.000 0.997 354 E CA 1.273 57.717 56.400 0.074 0.000 0.801 354 E CB -0.093 29.645 29.700 0.063 0.000 0.746 354 E HN 0.337 nan 8.360 nan 0.000 0.450 355 Q N -0.403 119.386 119.800 -0.018 0.000 2.050 355 Q HA -0.136 4.201 4.340 -0.006 0.000 0.202 355 Q C 2.350 178.329 176.000 -0.035 0.000 0.980 355 Q CA 1.648 57.444 55.803 -0.012 0.000 0.840 355 Q CB -0.162 28.569 28.738 -0.013 0.000 0.898 355 Q HN 0.387 nan 8.270 nan 0.000 0.424 356 I N -0.454 120.024 120.570 -0.153 0.000 2.315 356 I HA -0.232 3.935 4.170 -0.006 0.000 0.248 356 I C 1.453 177.499 176.117 -0.118 0.000 1.117 356 I CA 0.968 62.140 61.300 -0.213 0.000 1.404 356 I CB -0.039 37.702 38.000 -0.431 0.000 1.071 356 I HN 0.141 nan 8.210 nan 0.000 0.419 357 F N 0.066 120.046 119.950 0.049 0.000 2.569 357 F HA -0.035 4.488 4.527 -0.006 0.000 0.295 357 F C 2.448 178.250 175.800 0.003 0.000 1.115 357 F CA 1.100 59.114 58.000 0.023 0.000 1.450 357 F CB -0.834 38.166 39.000 -0.001 0.000 1.107 357 F HN 0.110 nan 8.300 nan 0.000 0.563 358 T N -4.079 110.578 114.554 0.170 0.000 3.043 358 T HA 0.227 4.573 4.350 -0.006 0.000 0.272 358 T C 0.560 175.300 174.700 0.067 0.000 0.990 358 T CA 0.424 62.583 62.100 0.099 0.000 0.897 358 T CB -0.430 68.485 68.868 0.080 0.000 1.111 358 T HN 0.112 nan 8.240 nan 0.000 0.529 359 T N -0.516 114.081 114.554 0.073 0.000 2.901 359 T HA 0.606 4.953 4.350 -0.006 0.000 0.293 359 T C -0.449 174.298 174.700 0.078 0.000 1.084 359 T CA -0.714 61.422 62.100 0.059 0.000 1.008 359 T CB 2.203 71.102 68.868 0.052 0.000 1.170 359 T HN -0.128 nan 8.240 nan 0.000 0.509 360 Q N 0.581 120.425 119.800 0.074 0.000 2.189 360 Q HA 0.539 4.875 4.340 -0.006 0.000 0.221 360 Q C 1.093 177.173 176.000 0.133 0.000 0.848 360 Q CA 0.640 56.506 55.803 0.104 0.000 1.007 360 Q CB 0.236 29.023 28.738 0.081 0.000 1.116 360 Q HN 1.304 nan 8.270 nan 0.000 0.481 361 G N 1.398 110.262 108.800 0.106 0.000 2.593 361 G HA2 -0.281 3.676 3.960 -0.006 0.000 0.237 361 G HA3 -0.281 3.676 3.960 -0.006 0.000 0.237 361 G C -0.609 174.357 174.900 0.109 0.000 1.312 361 G CA -0.285 44.877 45.100 0.104 0.000 0.896 361 G HN 0.452 nan 8.290 nan 0.000 0.574 362 R N -1.251 119.312 120.500 0.106 0.000 2.799 362 R HA 0.707 5.043 4.340 -0.006 0.000 0.270 362 R C -3.264 173.094 176.300 0.097 0.000 1.010 362 R CA -1.908 54.251 56.100 0.098 0.000 0.916 362 R CB 1.544 31.898 30.300 0.089 0.000 1.228 362 R HN 0.444 nan 8.270 nan 0.000 0.469 363 P HA 0.096 nan 4.420 nan 0.000 0.269 363 P C 0.625 178.005 177.300 0.134 0.000 1.215 363 P CA -0.166 62.991 63.100 0.096 0.000 0.780 363 P CB 0.538 32.295 31.700 0.095 0.000 0.898 364 I N -0.510 120.157 120.570 0.163 0.000 2.118 364 I HA -0.234 3.933 4.170 -0.006 0.000 0.241 364 I C 1.304 177.467 176.117 0.077 0.000 1.070 364 I CA 1.889 63.247 61.300 0.096 0.000 1.327 364 I CB -0.249 37.699 38.000 -0.088 0.000 1.034 364 I HN 0.337 nan 8.210 nan 0.000 0.405 365 S N -0.665 115.122 115.700 0.144 0.000 2.509 365 S HA 0.198 4.665 4.470 -0.006 0.000 0.297 365 S C 1.141 175.809 174.600 0.114 0.000 1.118 365 S CA -0.251 58.010 58.200 0.102 0.000 1.074 365 S CB 1.457 64.704 63.200 0.078 0.000 1.038 365 S HN 0.332 nan 8.310 nan 0.000 0.498 366 S N 2.426 118.210 115.700 0.139 0.000 2.465 366 S HA -0.070 4.396 4.470 -0.006 0.000 0.241 366 S C 0.589 175.303 174.600 0.190 0.000 1.000 366 S CA 1.084 59.383 58.200 0.166 0.000 0.964 366 S CB -0.222 63.092 63.200 0.190 0.000 0.763 366 S HN 0.775 nan 8.310 nan 0.000 0.512 367 D N 1.342 121.864 120.400 0.204 0.000 2.368 367 D HA 0.149 4.785 4.640 -0.006 0.000 0.218 367 D C -0.730 175.656 176.300 0.143 0.000 1.112 367 D CA -0.019 54.128 54.000 0.244 0.000 0.834 367 D CB 0.038 41.119 40.800 0.469 0.000 0.953 367 D HN 0.387 nan 8.370 nan 0.000 0.505 368 D N 2.105 122.562 120.400 0.094 0.000 2.346 368 D HA 0.067 4.704 4.640 -0.006 0.000 0.260 368 D C 0.306 176.661 176.300 0.092 0.000 1.252 368 D CA 0.514 54.545 54.000 0.052 0.000 0.895 368 D CB 0.904 41.736 40.800 0.055 0.000 1.097 368 D HN 0.141 nan 8.370 nan 0.000 0.489 369 E N 2.057 122.314 120.200 0.095 0.000 2.249 369 E HA 0.478 4.824 4.350 -0.006 0.000 0.280 369 E C -0.076 176.668 176.600 0.239 0.000 1.016 369 E CA -0.459 56.041 56.400 0.167 0.000 0.830 369 E CB 1.832 31.626 29.700 0.157 0.000 1.081 369 E HN 0.344 nan 8.360 nan 0.000 0.395 370 I N 2.807 123.512 120.570 0.225 0.000 2.498 370 I HA 0.273 4.440 4.170 -0.006 0.000 0.290 370 I C -0.528 175.640 176.117 0.085 0.000 1.032 370 I CA -0.649 60.749 61.300 0.164 0.000 1.073 370 I CB 1.629 39.688 38.000 0.099 0.000 1.251 370 I HN 0.241 nan 8.210 nan 0.000 0.426 371 K N 6.830 127.211 120.400 -0.033 0.000 2.270 371 K HA 0.688 5.005 4.320 -0.006 0.000 0.255 371 K C -1.162 175.388 176.600 -0.084 0.000 0.936 371 K CA -0.656 55.555 56.287 -0.125 0.000 0.809 371 K CB 2.660 34.970 32.500 -0.318 0.000 1.131 371 K HN 0.435 nan 8.250 nan 0.000 0.427 372 I N 3.344 123.887 120.570 -0.045 0.000 2.382 372 I HA 0.235 4.402 4.170 -0.006 0.000 0.285 372 I C -0.418 175.683 176.117 -0.027 0.000 1.007 372 I CA -1.022 60.261 61.300 -0.027 0.000 1.142 372 I CB 1.556 39.553 38.000 -0.007 0.000 1.289 372 I HN 0.305 nan 8.210 nan 0.000 0.453 373 V N 1.911 121.809 119.914 -0.025 0.000 2.914 373 V HA 0.686 4.803 4.120 -0.006 0.000 0.314 373 V C -0.601 175.442 176.094 -0.085 0.000 1.084 373 V CA -0.752 61.530 62.300 -0.030 0.000 0.963 373 V CB 1.948 33.791 31.823 0.032 0.000 1.025 373 V HN 0.706 nan 8.190 nan 0.000 0.432 374 D N 1.417 121.757 120.400 -0.100 0.000 2.478 374 D HA 0.250 4.887 4.640 -0.006 0.000 0.274 374 D C 0.732 176.881 176.300 -0.252 0.000 1.234 374 D CA -0.169 53.754 54.000 -0.130 0.000 1.069 374 D CB 0.464 41.217 40.800 -0.078 0.000 1.113 374 D HN 0.598 nan 8.370 nan 0.000 0.571 375 E N -1.531 118.544 120.200 -0.209 0.000 2.265 375 E HA -0.142 4.204 4.350 -0.006 0.000 0.196 375 E C 1.077 177.530 176.600 -0.245 0.000 0.996 375 E CA 1.135 57.382 56.400 -0.255 0.000 0.832 375 E CB -0.163 29.461 29.700 -0.125 0.000 0.756 375 E HN 0.359 nan 8.360 nan 0.000 0.491 376 Q N -1.117 118.608 119.800 -0.125 0.000 2.204 376 Q HA 0.170 4.506 4.340 -0.006 0.000 0.209 376 Q C -0.739 175.353 176.000 0.153 0.000 0.861 376 Q CA -0.205 55.623 55.803 0.042 0.000 0.971 376 Q CB 0.007 28.768 28.738 0.039 0.000 1.095 376 Q HN 0.284 nan 8.270 nan 0.000 0.486 377 Y N -2.780 117.515 120.300 -0.008 0.000 4.079 377 Y HA -0.363 4.183 4.550 -0.007 0.000 0.223 377 Y C 0.736 176.640 175.900 0.007 0.000 1.155 377 Y CA 0.696 58.803 58.100 0.011 0.000 1.805 377 Y CB -2.326 36.127 38.460 -0.011 0.000 1.571 377 Y HN 0.284 nan 8.280 nan 0.000 0.654 378 R N 1.417 121.958 120.500 0.069 0.000 2.404 378 R HA 0.511 4.848 4.340 -0.006 0.000 0.291 378 R C 0.287 176.593 176.300 0.010 0.000 1.025 378 R CA -0.467 55.656 56.100 0.038 0.000 0.991 378 R CB 0.341 30.654 30.300 0.022 0.000 1.053 378 R HN 0.455 nan 8.270 nan 0.000 0.479 379 E N 1.588 121.790 120.200 0.004 0.000 2.366 379 E HA 0.180 4.526 4.350 -0.006 0.000 0.266 379 E C 0.579 177.174 176.600 -0.008 0.000 1.015 379 E CA -0.060 56.334 56.400 -0.009 0.000 0.906 379 E CB 0.990 30.682 29.700 -0.013 0.000 0.979 379 E HN 0.586 nan 8.360 nan 0.000 0.443 380 V N 1.270 121.176 119.914 -0.013 0.000 3.051 380 V HA 0.242 4.358 4.120 -0.006 0.000 0.306 380 V C -2.112 173.979 176.094 -0.006 0.000 1.083 380 V CA -1.839 60.454 62.300 -0.012 0.000 1.104 380 V CB -0.046 31.766 31.823 -0.018 0.000 1.027 380 V HN 0.487 nan 8.190 nan 0.000 0.483 381 P HA 0.119 nan 4.420 nan 0.000 0.266 381 P C -0.300 177.001 177.300 0.002 0.000 1.193 381 P CA 0.109 63.209 63.100 -0.000 0.000 0.770 381 P CB 0.201 31.900 31.700 -0.001 0.000 0.836 382 E N 1.690 121.893 120.200 0.006 0.000 2.652 382 E HA 0.164 4.511 4.350 -0.006 0.000 0.255 382 E C 1.402 178.006 176.600 0.007 0.000 0.952 382 E CA 1.857 58.263 56.400 0.009 0.000 0.947 382 E CB -0.689 29.018 29.700 0.012 0.000 0.912 382 E HN 0.703 nan 8.360 nan 0.000 0.489 383 G N 3.465 112.270 108.800 0.008 0.000 2.225 383 G HA2 -0.243 3.713 3.960 -0.006 0.000 0.254 383 G HA3 -0.243 3.713 3.960 -0.006 0.000 0.254 383 G C 0.007 174.908 174.900 0.001 0.000 0.988 383 G CA 0.241 45.345 45.100 0.007 0.000 0.625 383 G HN 0.533 nan 8.290 nan 0.000 0.527 384 E N 0.107 120.306 120.200 -0.002 0.000 2.349 384 E HA 0.529 4.875 4.350 -0.006 0.000 0.262 384 E C 0.797 177.390 176.600 -0.012 0.000 1.088 384 E CA -0.632 55.763 56.400 -0.008 0.000 0.899 384 E CB 1.067 30.761 29.700 -0.010 0.000 1.044 384 E HN 0.409 nan 8.360 nan 0.000 0.420 385 I N 0.994 121.554 120.570 -0.017 0.000 2.496 385 I HA 0.315 4.481 4.170 -0.006 0.000 0.285 385 I C 0.897 176.997 176.117 -0.027 0.000 1.080 385 I CA 0.439 61.726 61.300 -0.022 0.000 1.404 385 I CB 0.864 38.848 38.000 -0.026 0.000 1.403 385 I HN 0.420 nan 8.210 nan 0.000 0.539 386 G N 5.518 114.301 108.800 -0.027 0.000 2.687 386 G HA2 0.573 4.529 3.960 -0.006 0.000 0.291 386 G HA3 0.573 4.529 3.960 -0.006 0.000 0.291 386 G C -1.075 173.808 174.900 -0.029 0.000 1.420 386 G CA -1.030 44.049 45.100 -0.035 0.000 0.796 386 G HN 0.372 nan 8.290 nan 0.000 0.485 387 M N 0.781 120.362 119.600 -0.032 0.000 2.200 387 M HA 0.278 4.755 4.480 -0.006 0.000 0.355 387 M C -0.154 176.143 176.300 -0.005 0.000 1.283 387 M CA -0.417 54.883 55.300 -0.001 0.000 1.124 387 M CB 1.293 33.909 32.600 0.027 0.000 1.625 387 M HN 0.366 nan 8.290 nan 0.000 0.463 388 L N 3.811 125.028 121.223 -0.010 0.000 2.360 388 L HA 0.569 4.905 4.340 -0.006 0.000 0.276 388 L C -0.427 176.313 176.870 -0.218 0.000 1.121 388 L CA 0.312 55.127 54.840 -0.042 0.000 0.845 388 L CB 0.421 42.518 42.059 0.062 0.000 1.143 388 L HN 0.791 nan 8.230 nan 0.000 0.452 389 A N 3.657 126.294 122.820 -0.305 0.000 2.371 389 A HA 0.794 5.110 4.320 -0.006 0.000 0.311 389 A C -0.455 177.089 177.584 -0.066 0.000 1.068 389 A CA -0.395 51.306 52.037 -0.560 0.000 0.744 389 A CB 1.607 20.008 19.000 -0.999 0.000 1.239 389 A HN 0.685 nan 8.150 nan 0.000 0.435 390 T N 0.790 115.394 114.554 0.084 0.000 2.894 390 T HA 0.730 5.076 4.350 -0.006 0.000 0.309 390 T C -1.198 173.553 174.700 0.086 0.000 1.208 390 T CA -0.627 61.584 62.100 0.185 0.000 1.016 390 T CB 1.002 69.915 68.868 0.075 0.000 1.192 390 T HN 1.166 nan 8.240 nan 0.000 0.491 391 R N 1.402 121.857 120.500 -0.075 0.000 2.680 391 R HA 0.857 5.194 4.340 -0.006 0.000 0.269 391 R C -0.546 175.734 176.300 -0.033 0.000 1.026 391 R CA -1.056 54.985 56.100 -0.098 0.000 0.889 391 R CB 1.381 31.495 30.300 -0.310 0.000 1.241 391 R HN 0.967 nan 8.270 nan 0.000 0.463 392 G N 0.494 109.334 108.800 0.066 0.000 2.428 392 G HA2 0.367 4.323 3.960 -0.006 0.000 0.304 392 G HA3 0.367 4.323 3.960 -0.006 0.000 0.304 392 G C -2.676 172.196 174.900 -0.047 0.000 1.303 392 G CA -0.893 44.202 45.100 -0.009 0.000 0.825 392 G HN 0.332 nan 8.290 nan 0.000 0.484 393 P HA 0.059 nan 4.420 nan 0.000 0.233 393 P C 0.429 177.864 177.300 0.226 0.000 1.167 393 P CA 1.132 63.753 63.100 -0.797 0.000 0.770 393 P CB -0.183 30.865 31.700 -1.088 0.000 0.837 394 Y N -3.974 116.509 120.300 0.305 0.000 2.738 394 Y HA 0.511 5.057 4.550 -0.006 0.000 0.249 394 Y C -0.202 175.957 175.900 0.432 0.000 1.157 394 Y CA -0.841 57.508 58.100 0.415 0.000 1.189 394 Y CB -0.604 38.021 38.460 0.275 0.000 1.262 394 Y HN -0.375 nan 8.280 nan 0.000 0.554 395 T N 4.398 119.045 114.554 0.155 0.000 2.799 395 T HA 0.335 4.681 4.350 -0.006 0.000 0.286 395 T C -0.133 174.768 174.700 0.335 0.000 0.973 395 T CA -0.683 61.523 62.100 0.176 0.000 1.035 395 T CB 0.365 69.250 68.868 0.028 0.000 0.932 395 T HN 0.393 nan 8.240 nan 0.000 0.469 396 F N 0.576 120.491 119.950 -0.059 0.000 2.532 396 F HA 0.285 4.808 4.527 -0.007 0.000 0.323 396 F C 0.751 176.384 175.800 -0.278 0.000 1.234 396 F CA -0.787 57.076 58.000 -0.229 0.000 1.323 396 F CB 0.250 39.125 39.000 -0.208 0.000 1.183 396 F HN 0.434 nan 8.300 nan 0.000 0.589 397 C N 1.767 120.601 119.300 -0.778 0.000 3.336 397 C HA 0.667 5.124 4.460 -0.006 0.000 0.291 397 C C 0.572 174.710 174.990 -1.420 0.000 1.363 397 C CA 0.130 58.536 59.018 -1.019 0.000 1.737 397 C CB -0.826 26.400 27.740 -0.857 0.000 2.274 397 C HN 1.121 nan 8.230 nan 0.000 0.663 398 G N -0.623 107.393 108.800 -1.306 0.000 2.378 398 G HA2 0.373 4.330 3.960 -0.006 0.000 0.302 398 G HA3 0.373 4.330 3.960 -0.006 0.000 0.302 398 G C -1.334 173.465 174.900 -0.169 0.000 1.669 398 G CA -0.649 43.966 45.100 -0.809 0.000 0.920 398 G HN 0.098 nan 8.290 nan 0.000 0.697 399 Y N 0.106 120.609 120.300 0.337 0.000 2.426 399 Y HA 0.302 4.850 4.550 -0.002 0.000 0.344 399 Y C 0.951 177.036 175.900 0.308 0.000 1.256 399 Y CA 0.218 58.594 58.100 0.461 0.000 1.451 399 Y CB 0.519 39.237 38.460 0.429 0.000 1.342 399 Y HN 0.602 nan 8.280 nan 0.000 0.600 400 Y N 2.919 123.421 120.300 0.337 0.000 2.650 400 Y HA -0.056 4.490 4.550 -0.006 0.000 0.331 400 Y C 0.525 176.506 175.900 0.134 0.000 1.165 400 Y CA -0.420 57.804 58.100 0.206 0.000 1.473 400 Y CB -0.254 38.245 38.460 0.065 0.000 1.224 400 Y HN 0.686 nan 8.280 nan 0.000 0.533 401 Q N 3.132 122.736 119.800 -0.327 0.000 2.451 401 Q HA -0.218 4.118 4.340 -0.006 0.000 0.305 401 Q C -0.562 175.379 176.000 -0.098 0.000 1.345 401 Q CA 1.203 56.804 55.803 -0.337 0.000 0.854 401 Q CB -1.679 26.705 28.738 -0.590 0.000 1.162 401 Q HN 0.647 nan 8.270 nan 0.000 0.440 402 S N -0.559 115.157 115.700 0.027 0.000 2.300 402 S HA 0.190 4.657 4.470 -0.006 0.000 0.172 402 S C -1.659 173.014 174.600 0.121 0.000 1.484 402 S CA -0.766 57.497 58.200 0.106 0.000 1.265 402 S CB 0.972 64.304 63.200 0.219 0.000 1.313 402 S HN 0.190 nan 8.310 nan 0.000 0.387 403 P HA -0.094 nan 4.420 nan 0.000 0.217 403 P C 1.508 178.843 177.300 0.057 0.000 1.150 403 P CA 1.528 64.644 63.100 0.027 0.000 0.832 403 P CB 0.190 31.883 31.700 -0.011 0.000 0.787 404 E N 0.098 120.343 120.200 0.074 0.000 2.028 404 E HA -0.258 4.089 4.350 -0.006 0.000 0.191 404 E C 2.026 178.706 176.600 0.135 0.000 0.988 404 E CA 1.722 58.172 56.400 0.083 0.000 0.799 404 E CB -1.930 27.814 29.700 0.072 0.000 0.755 404 E HN 0.386 nan 8.360 nan 0.000 0.447 405 H N 1.277 120.407 119.070 0.100 0.000 2.387 405 H HA -0.058 4.494 4.556 -0.007 0.000 0.299 405 H C 2.042 177.526 175.328 0.260 0.000 1.090 405 H CA 1.885 58.024 56.048 0.152 0.000 1.332 405 H CB 0.014 29.852 29.762 0.128 0.000 1.386 405 H HN 0.339 nan 8.280 nan 0.000 0.516 406 N N -0.109 118.747 118.700 0.261 0.000 2.149 406 N HA -0.173 4.564 4.740 -0.006 0.000 0.188 406 N C 2.091 177.728 175.510 0.212 0.000 1.019 406 N CA 1.501 54.725 53.050 0.289 0.000 0.857 406 N CB -0.623 37.933 38.487 0.115 0.000 0.997 406 N HN 0.570 nan 8.380 nan 0.000 0.426 407 S N 0.093 115.847 115.700 0.091 0.000 2.447 407 S HA -0.042 4.424 4.470 -0.006 0.000 0.233 407 S C 1.567 176.179 174.600 0.020 0.000 1.006 407 S CA 0.663 58.891 58.200 0.047 0.000 0.957 407 S CB 0.010 63.218 63.200 0.014 0.000 0.773 407 S HN 0.194 nan 8.310 nan 0.000 0.507 408 Q N 0.715 120.508 119.800 -0.012 0.000 2.354 408 Q HA 0.164 4.500 4.340 -0.006 0.000 0.203 408 Q C 2.135 178.071 176.000 -0.106 0.000 0.933 408 Q CA 1.252 57.010 55.803 -0.075 0.000 0.901 408 Q CB 0.337 29.029 28.738 -0.077 0.000 1.007 408 Q HN 0.749 nan 8.270 nan 0.000 0.495 409 V N -4.137 115.746 119.914 -0.052 0.000 3.528 409 V HA 0.357 4.473 4.120 -0.006 0.000 0.294 409 V C 0.189 176.259 176.094 -0.039 0.000 1.404 409 V CA -0.141 62.134 62.300 -0.041 0.000 1.065 409 V CB -0.203 31.648 31.823 0.045 0.000 0.904 409 V HN -0.111 nan 8.190 nan 0.000 0.435 410 F N 2.613 122.626 119.950 0.104 0.000 2.495 410 F HA 0.692 5.216 4.527 -0.005 0.000 0.327 410 F C 0.363 176.206 175.800 0.071 0.000 1.103 410 F CA -1.076 57.021 58.000 0.161 0.000 0.949 410 F CB 1.570 40.598 39.000 0.047 0.000 1.142 410 F HN 0.201 nan 8.300 nan 0.000 0.457 411 D N 0.777 121.391 120.400 0.358 0.000 2.478 411 D HA 0.123 4.760 4.640 -0.006 0.000 0.269 411 D C 0.706 177.110 176.300 0.173 0.000 1.232 411 D CA -0.307 53.794 54.000 0.167 0.000 1.059 411 D CB 0.543 41.458 40.800 0.192 0.000 1.104 411 D HN 0.367 nan 8.370 nan 0.000 0.566 412 E N -0.736 119.521 120.200 0.096 0.000 2.274 412 E HA -0.073 4.273 4.350 -0.006 0.000 0.194 412 E C 0.412 177.077 176.600 0.108 0.000 0.996 412 E CA 0.688 57.130 56.400 0.071 0.000 0.840 412 E CB -0.173 29.544 29.700 0.029 0.000 0.772 412 E HN 0.459 nan 8.360 nan 0.000 0.491 413 D N 0.470 120.986 120.400 0.193 0.000 2.319 413 D HA 0.033 4.670 4.640 -0.006 0.000 0.230 413 D C -0.222 176.211 176.300 0.222 0.000 1.094 413 D CA -0.046 54.094 54.000 0.234 0.000 0.856 413 D CB -0.373 40.647 40.800 0.367 0.000 0.915 413 D HN 0.185 nan 8.370 nan 0.000 0.517 414 N N -0.731 118.105 118.700 0.227 0.000 2.741 414 N HA -0.247 4.490 4.740 -0.006 0.000 0.250 414 N C -0.748 174.957 175.510 0.325 0.000 1.115 414 N CA 0.168 53.354 53.050 0.227 0.000 0.724 414 N CB -1.575 36.920 38.487 0.013 0.000 1.090 414 N HN 0.322 nan 8.380 nan 0.000 0.558 415 Y N 0.293 120.752 120.300 0.265 0.000 2.359 415 Y HA 0.210 4.757 4.550 -0.006 0.000 0.330 415 Y C 0.519 176.480 175.900 0.103 0.000 1.143 415 Y CA -0.208 57.980 58.100 0.147 0.000 1.318 415 Y CB 0.379 38.845 38.460 0.010 0.000 1.234 415 Y HN 0.123 nan 8.280 nan 0.000 0.522 416 Y N 3.743 123.979 120.300 -0.106 0.000 2.308 416 Y HA 0.338 4.884 4.550 -0.006 0.000 0.329 416 Y C -1.524 174.213 175.900 -0.273 0.000 1.111 416 Y CA -1.607 56.205 58.100 -0.480 0.000 1.179 416 Y CB 0.325 38.498 38.460 -0.479 0.000 1.201 416 Y HN 0.500 nan 8.280 nan 0.000 0.483 417 Y N 4.645 124.400 120.300 -0.908 0.000 2.417 417 Y HA 0.178 4.724 4.550 -0.006 0.000 0.336 417 Y C 1.340 176.678 175.900 -0.937 0.000 0.961 417 Y CA -0.087 57.631 58.100 -0.638 0.000 1.215 417 Y CB 1.301 39.607 38.460 -0.257 0.000 1.120 417 Y HN 0.769 nan 8.280 nan 0.000 0.499 418 S N 0.985 116.308 115.700 -0.628 0.000 2.522 418 S HA 0.116 4.582 4.470 -0.006 0.000 0.227 418 S C 1.810 176.400 174.600 -0.018 0.000 0.986 418 S CA 0.606 58.628 58.200 -0.297 0.000 0.929 418 S CB -0.104 63.112 63.200 0.026 0.000 0.769 418 S HN 1.143 nan 8.310 nan 0.000 0.529 419 G N 0.956 109.754 108.800 -0.004 0.000 2.225 419 G HA2 -0.210 3.747 3.960 -0.006 0.000 0.254 419 G HA3 -0.210 3.747 3.960 -0.006 0.000 0.254 419 G C -0.332 174.596 174.900 0.048 0.000 0.988 419 G CA 0.128 45.258 45.100 0.050 0.000 0.625 419 G HN 0.570 nan 8.290 nan 0.000 0.527 420 D N 0.765 121.203 120.400 0.063 0.000 2.389 420 D HA 0.400 5.036 4.640 -0.006 0.000 0.247 420 D C 0.810 177.117 176.300 0.011 0.000 1.128 420 D CA 0.272 54.300 54.000 0.048 0.000 0.884 420 D CB 1.072 41.948 40.800 0.127 0.000 1.194 420 D HN 0.293 nan 8.370 nan 0.000 0.441 421 L N 2.291 123.496 121.223 -0.030 0.000 2.275 421 L HA 0.428 4.765 4.340 -0.006 0.000 0.288 421 L C 0.272 177.102 176.870 -0.068 0.000 1.046 421 L CA -0.736 54.081 54.840 -0.038 0.000 0.805 421 L CB 1.374 43.410 42.059 -0.039 0.000 1.193 421 L HN 0.165 nan 8.230 nan 0.000 0.426 422 V N 1.340 121.228 119.914 -0.044 0.000 3.159 422 V HA 0.726 4.842 4.120 -0.006 0.000 0.308 422 V C -1.238 174.843 176.094 -0.022 0.000 1.190 422 V CA -0.694 61.577 62.300 -0.049 0.000 1.037 422 V CB 2.056 33.876 31.823 -0.005 0.000 1.060 422 V HN 0.876 nan 8.190 nan 0.000 0.437 423 Q N 0.941 120.731 119.800 -0.017 0.000 2.389 423 Q HA 0.704 5.041 4.340 -0.006 0.000 0.277 423 Q C -1.027 174.981 176.000 0.014 0.000 1.082 423 Q CA -0.977 54.825 55.803 -0.002 0.000 0.810 423 Q CB 2.840 31.573 28.738 -0.008 0.000 1.374 423 Q HN 0.802 nan 8.270 nan 0.000 0.422 424 R N 1.257 121.770 120.500 0.021 0.000 2.298 424 R HA 0.272 4.609 4.340 -0.006 0.000 0.310 424 R C -0.483 175.832 176.300 0.025 0.000 1.068 424 R CA 0.276 56.395 56.100 0.031 0.000 0.957 424 R CB 0.908 31.229 30.300 0.034 0.000 1.003 424 R HN 0.820 nan 8.270 nan 0.000 0.454 425 T N 2.356 116.928 114.554 0.029 0.000 2.882 425 T HA 0.284 4.631 4.350 -0.006 0.000 0.287 425 T C -1.550 173.166 174.700 0.026 0.000 1.014 425 T CA -1.581 60.534 62.100 0.025 0.000 1.049 425 T CB 1.260 70.144 68.868 0.028 0.000 1.001 425 T HN 0.477 nan 8.240 nan 0.000 0.525 426 P HA -0.123 nan 4.420 nan 0.000 0.221 426 P C 0.794 178.109 177.300 0.025 0.000 1.145 426 P CA 1.315 64.429 63.100 0.022 0.000 0.795 426 P CB -0.200 31.512 31.700 0.019 0.000 0.775 427 D N -1.699 118.717 120.400 0.027 0.000 2.347 427 D HA 0.073 4.709 4.640 -0.006 0.000 0.215 427 D C 1.516 177.836 176.300 0.033 0.000 0.976 427 D CA 1.047 55.064 54.000 0.028 0.000 0.884 427 D CB -0.629 40.187 40.800 0.027 0.000 0.915 427 D HN 0.250 nan 8.370 nan 0.000 0.526 428 G N -0.807 108.015 108.800 0.037 0.000 2.218 428 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.216 428 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.216 428 G C 0.157 175.089 174.900 0.053 0.000 0.994 428 G CA -0.150 44.977 45.100 0.045 0.000 0.637 428 G HN 0.310 nan 8.290 nan 0.000 0.505 429 N N -0.021 118.710 118.700 0.052 0.000 2.413 429 N HA 0.731 5.467 4.740 -0.006 0.000 0.266 429 N C 0.305 175.856 175.510 0.068 0.000 1.238 429 N CA -0.206 52.883 53.050 0.064 0.000 0.972 429 N CB 0.596 39.119 38.487 0.060 0.000 1.210 429 N HN 0.308 nan 8.380 nan 0.000 0.547 430 L N 0.347 121.623 121.223 0.089 0.000 2.331 430 L HA 0.533 4.870 4.340 -0.006 0.000 0.275 430 L C 0.399 177.298 176.870 0.048 0.000 1.022 430 L CA -0.708 54.185 54.840 0.088 0.000 0.812 430 L CB 1.578 43.737 42.059 0.166 0.000 1.257 430 L HN 0.278 nan 8.230 nan 0.000 0.435 431 R N 1.347 121.848 120.500 0.001 0.000 2.439 431 R HA 0.545 4.882 4.340 -0.006 0.000 0.310 431 R C -1.413 174.812 176.300 -0.125 0.000 0.955 431 R CA -0.588 55.485 56.100 -0.045 0.000 0.853 431 R CB 1.730 32.016 30.300 -0.023 0.000 1.171 431 R HN 0.402 nan 8.270 nan 0.000 0.449 432 V N 6.067 125.841 119.914 -0.234 0.000 2.461 432 V HA 0.102 4.219 4.120 -0.006 0.000 0.275 432 V C 1.036 177.019 176.094 -0.186 0.000 1.047 432 V CA -0.155 61.941 62.300 -0.340 0.000 0.955 432 V CB 1.307 32.749 31.823 -0.636 0.000 0.988 432 V HN 0.790 nan 8.190 nan 0.000 0.471 433 V N 1.473 121.303 119.914 -0.139 0.000 3.548 433 V HA 0.831 4.947 4.120 -0.006 0.000 0.279 433 V C 0.613 176.666 176.094 -0.068 0.000 1.446 433 V CA 0.862 63.112 62.300 -0.084 0.000 1.023 433 V CB 0.150 31.937 31.823 -0.059 0.000 0.820 433 V HN 1.062 nan 8.190 nan 0.000 0.438 434 G N -0.088 108.665 108.800 -0.078 0.000 2.348 434 G HA2 0.586 4.543 3.960 -0.006 0.000 0.296 434 G HA3 0.586 4.543 3.960 -0.006 0.000 0.296 434 G C -1.702 173.174 174.900 -0.040 0.000 1.258 434 G CA -0.723 44.347 45.100 -0.050 0.000 0.868 434 G HN 0.325 nan 8.290 nan 0.000 0.488 435 R N -0.944 119.546 120.500 -0.017 0.000 2.668 435 R HA 0.733 5.070 4.340 -0.006 0.000 0.272 435 R C -1.821 174.483 176.300 0.008 0.000 1.019 435 R CA -0.711 55.391 56.100 0.003 0.000 0.894 435 R CB 2.234 32.546 30.300 0.019 0.000 1.228 435 R HN 0.672 nan 8.270 nan 0.000 0.460 436 I N 2.756 123.336 120.570 0.016 0.000 2.894 436 I HA 0.411 4.578 4.170 -0.006 0.000 0.302 436 I C -0.966 175.169 176.117 0.030 0.000 1.188 436 I CA -0.818 60.490 61.300 0.013 0.000 1.014 436 I CB 2.120 40.117 38.000 -0.005 0.000 1.242 436 I HN 0.669 nan 8.210 nan 0.000 0.430 437 K N 0.000 120.418 120.400 0.030 0.000 2.780 437 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 437 K CA 0.000 56.315 56.287 0.046 0.000 0.838 437 K CB 0.000 32.530 32.500 0.050 0.000 1.064 437 K HN 0.000 nan 8.250 nan 0.000 0.543