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 3k5g_1_B DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.662 176.600 0.104 0.000 1.382 1 E CA 0.000 56.452 56.400 0.086 0.000 0.976 1 E CB 0.000 29.755 29.700 0.091 0.000 0.812 2 M N 1.054 120.708 119.600 0.091 0.000 2.337 2 M HA 0.191 4.762 4.480 0.151 0.000 0.256 2 M C 0.301 176.640 176.300 0.065 0.000 1.075 2 M CA 0.142 55.501 55.300 0.099 0.000 1.024 2 M CB 1.333 34.001 32.600 0.113 0.000 1.429 2 M HN -0.194 nan 8.290 nan 0.000 0.497 3 V N 2.155 122.095 119.914 0.043 0.000 2.763 3 V HA -0.092 4.119 4.120 0.151 0.000 0.306 3 V C 0.716 176.804 176.094 -0.010 0.000 1.059 3 V CA 0.822 63.133 62.300 0.017 0.000 1.138 3 V CB 0.544 32.370 31.823 0.005 0.000 0.940 3 V HN 0.589 nan 8.190 nan 0.000 0.489 4 D N 2.601 122.993 120.400 -0.014 0.000 2.945 4 D HA -0.192 4.538 4.640 0.151 0.000 0.225 4 D C 0.941 177.206 176.300 -0.058 0.000 1.158 4 D CA 1.137 55.117 54.000 -0.034 0.000 0.805 4 D CB -0.816 39.956 40.800 -0.047 0.000 1.098 4 D HN 0.885 nan 8.370 nan 0.000 0.426 5 N N 0.010 118.693 118.700 -0.029 0.000 2.398 5 N HA 0.030 4.860 4.740 0.151 0.000 0.188 5 N C 0.314 175.821 175.510 -0.005 0.000 1.122 5 N CA 0.200 53.236 53.050 -0.024 0.000 0.866 5 N CB -0.009 38.516 38.487 0.062 0.000 0.970 5 N HN 0.393 nan 8.380 nan 0.000 0.462 6 L N 0.391 121.603 121.223 -0.020 0.000 2.334 6 L HA 0.560 4.991 4.340 0.151 0.000 0.276 6 L C 0.251 177.046 176.870 -0.126 0.000 1.014 6 L CA -0.860 53.954 54.840 -0.044 0.000 0.815 6 L CB 1.533 43.614 42.059 0.038 0.000 1.268 6 L HN -0.045 nan 8.230 nan 0.000 0.428 7 R N 1.128 121.386 120.500 -0.403 0.000 2.888 7 R HA 0.890 5.321 4.340 0.151 0.000 0.264 7 R C -0.501 175.283 176.300 -0.860 0.000 1.045 7 R CA -0.879 54.894 56.100 -0.544 0.000 0.962 7 R CB 2.134 32.129 30.300 -0.508 0.000 1.210 7 R HN 0.829 nan 8.270 nan 0.000 0.479 8 G N 0.355 108.853 108.800 -0.503 0.000 2.349 8 G HA2 0.312 4.362 3.960 0.151 0.000 0.294 8 G HA3 0.312 4.362 3.960 0.151 0.000 0.294 8 G C -1.707 173.123 174.900 -0.116 0.000 1.380 8 G CA -0.818 44.120 45.100 -0.270 0.000 0.811 8 G HN 0.230 nan 8.290 nan 0.000 0.519 9 K N 0.232 120.619 120.400 -0.021 0.000 2.164 9 K HA 0.637 5.048 4.320 0.151 0.000 0.258 9 K C 0.230 176.773 176.600 -0.095 0.000 0.951 9 K CA -0.549 55.714 56.287 -0.041 0.000 0.844 9 K CB 2.014 34.524 32.500 0.017 0.000 1.099 9 K HN 0.513 nan 8.250 nan 0.000 0.435 10 S N 0.926 116.577 115.700 -0.082 0.000 2.549 10 S HA 0.221 4.781 4.470 0.151 0.000 0.286 10 S C 1.180 175.767 174.600 -0.022 0.000 1.314 10 S CA 1.175 59.336 58.200 -0.065 0.000 1.062 10 S CB -0.202 62.988 63.200 -0.017 0.000 0.865 10 S HN 0.868 nan 8.310 nan 0.000 0.498 11 G N 3.822 112.620 108.800 -0.004 0.000 2.179 11 G HA2 -0.241 3.809 3.960 0.151 0.000 0.260 11 G HA3 -0.241 3.809 3.960 0.151 0.000 0.260 11 G C 0.345 175.267 174.900 0.037 0.000 0.977 11 G CA 0.661 45.776 45.100 0.025 0.000 0.641 11 G HN 0.743 nan 8.290 nan 0.000 0.533 12 Q N -0.260 119.563 119.800 0.038 0.000 2.135 12 Q HA 0.479 4.909 4.340 0.151 0.000 0.222 12 Q C 0.994 177.099 176.000 0.175 0.000 0.808 12 Q CA 0.195 56.079 55.803 0.135 0.000 1.049 12 Q CB 1.383 30.213 28.738 0.154 0.000 1.168 12 Q HN 1.670 nan 8.270 nan 0.000 0.483 13 G N 0.765 109.584 108.800 0.031 0.000 2.746 13 G HA2 -0.259 3.791 3.960 0.151 0.000 0.685 13 G HA3 -0.259 3.791 3.960 0.151 0.000 0.685 13 G C -1.307 173.549 174.900 -0.073 0.000 1.350 13 G CA -0.911 44.191 45.100 0.003 0.000 0.837 13 G HN 0.161 nan 8.290 nan 0.000 0.564 14 Y N -0.045 120.210 120.300 -0.075 0.000 2.393 14 Y HA 0.683 5.324 4.550 0.151 0.000 0.341 14 Y C 0.557 176.406 175.900 -0.086 0.000 0.988 14 Y CA -0.465 57.574 58.100 -0.102 0.000 1.078 14 Y CB 1.949 40.348 38.460 -0.102 0.000 1.203 14 Y HN 0.814 nan 8.280 nan 0.000 0.453 15 Y N 0.195 120.538 120.300 0.072 0.000 2.536 15 Y HA 0.841 5.488 4.550 0.160 0.000 0.347 15 Y C -1.500 174.433 175.900 0.055 0.000 1.000 15 Y CA -1.711 56.401 58.100 0.020 0.000 1.051 15 Y CB 0.977 39.473 38.460 0.060 0.000 1.259 15 Y HN 0.439 nan 8.280 nan 0.000 0.468 16 V N 1.806 121.851 119.914 0.217 0.000 2.815 16 V HA 0.413 4.623 4.120 0.151 0.000 0.314 16 V C -0.739 175.474 176.094 0.198 0.000 1.064 16 V CA -0.882 61.508 62.300 0.150 0.000 0.952 16 V CB 1.818 33.668 31.823 0.045 0.000 1.020 16 V HN 0.991 nan 8.190 nan 0.000 0.439 17 E N 5.014 125.329 120.200 0.193 0.000 2.313 17 E HA 0.513 4.953 4.350 0.151 0.000 0.276 17 E C -0.852 175.789 176.600 0.069 0.000 1.031 17 E CA -0.322 56.173 56.400 0.159 0.000 0.857 17 E CB 0.980 30.794 29.700 0.191 0.000 1.040 17 E HN 0.684 nan 8.360 nan 0.000 0.408 18 M N 1.942 121.566 119.600 0.041 0.000 2.667 18 M HA 0.356 4.926 4.480 0.151 0.000 0.286 18 M C -0.624 175.682 176.300 0.010 0.000 1.270 18 M CA -0.999 54.296 55.300 -0.007 0.000 0.826 18 M CB 2.444 35.011 32.600 -0.054 0.000 1.743 18 M HN 0.568 nan 8.290 nan 0.000 0.460 19 T N -0.452 114.103 114.554 0.002 0.000 2.876 19 T HA 0.811 5.251 4.350 0.151 0.000 0.289 19 T C -0.738 173.972 174.700 0.017 0.000 1.014 19 T CA -0.793 61.314 62.100 0.011 0.000 0.986 19 T CB 1.592 70.466 68.868 0.010 0.000 1.021 19 T HN 0.684 nan 8.240 nan 0.000 0.458 20 V N -0.778 119.131 119.914 -0.008 0.000 2.656 20 V HA 0.988 5.198 4.120 0.151 0.000 0.307 20 V C 0.522 176.641 176.094 0.041 0.000 1.051 20 V CA 0.162 62.438 62.300 -0.039 0.000 0.893 20 V CB 0.530 32.168 31.823 -0.309 0.000 0.999 20 V HN 2.007 nan 8.190 nan 0.000 0.426 21 G N 3.270 112.129 108.800 0.100 0.000 2.728 21 G HA2 0.155 4.205 3.960 0.151 0.000 0.294 21 G HA3 0.155 4.205 3.960 0.151 0.000 0.294 21 G C -0.425 174.541 174.900 0.110 0.000 1.342 21 G CA -0.333 44.867 45.100 0.167 0.000 0.866 21 G HN 1.871 nan 8.290 nan 0.000 0.534 22 S N 2.112 117.876 115.700 0.107 0.000 2.733 22 S HA 0.698 5.258 4.470 0.151 0.000 0.294 22 S C -2.390 172.245 174.600 0.059 0.000 1.149 22 S CA -0.590 57.653 58.200 0.071 0.000 1.034 22 S CB 2.808 66.047 63.200 0.064 0.000 1.015 22 S HN 0.814 nan 8.310 nan 0.000 0.486 23 P HA 0.313 nan 4.420 nan 0.000 0.272 23 P C -2.925 174.400 177.300 0.042 0.000 1.230 23 P CA -1.676 61.445 63.100 0.035 0.000 0.788 23 P CB -0.830 30.883 31.700 0.021 0.000 0.949 24 P HA 0.083 nan 4.420 nan 0.000 0.263 24 P C -0.504 176.814 177.300 0.030 0.000 1.195 24 P CA 0.644 63.764 63.100 0.034 0.000 0.762 24 P CB 0.084 31.796 31.700 0.021 0.000 0.799 25 Q N 1.560 121.384 119.800 0.040 0.000 2.314 25 Q HA 0.319 4.749 4.340 0.151 0.000 0.259 25 Q C -0.212 175.799 176.000 0.019 0.000 0.951 25 Q CA -0.452 55.370 55.803 0.032 0.000 0.909 25 Q CB 1.018 29.796 28.738 0.067 0.000 1.236 25 Q HN 0.341 nan 8.270 nan 0.000 0.444 26 T N 3.881 118.443 114.554 0.014 0.000 2.832 26 T HA 0.483 4.924 4.350 0.151 0.000 0.296 26 T C -0.273 174.442 174.700 0.024 0.000 0.968 26 T CA -0.163 61.949 62.100 0.020 0.000 1.107 26 T CB 0.212 69.094 68.868 0.022 0.000 0.916 26 T HN 0.326 nan 8.240 nan 0.000 0.517 27 L N 3.349 124.593 121.223 0.035 0.000 2.434 27 L HA 0.486 4.916 4.340 0.151 0.000 0.260 27 L C -0.370 176.540 176.870 0.067 0.000 0.983 27 L CA -1.276 53.590 54.840 0.044 0.000 0.820 27 L CB 2.060 44.142 42.059 0.040 0.000 1.361 27 L HN 0.432 nan 8.230 nan 0.000 0.410 28 N N 3.036 121.768 118.700 0.053 0.000 2.444 28 N HA 0.478 5.308 4.740 0.151 0.000 0.271 28 N C -0.963 174.618 175.510 0.118 0.000 1.069 28 N CA -0.252 52.836 53.050 0.064 0.000 0.965 28 N CB 1.706 40.074 38.487 -0.199 0.000 1.092 28 N HN 0.315 nan 8.380 nan 0.000 0.476 29 I N 2.635 123.301 120.570 0.160 0.000 2.439 29 I HA 0.247 4.507 4.170 0.151 0.000 0.285 29 I C 0.309 176.451 176.117 0.041 0.000 1.021 29 I CA -0.740 60.630 61.300 0.115 0.000 1.091 29 I CB 1.525 39.582 38.000 0.095 0.000 1.242 29 I HN 0.317 nan 8.210 nan 0.000 0.439 30 L N 7.653 128.775 121.223 -0.168 0.000 2.499 30 L HA 0.140 4.570 4.340 0.151 0.000 0.273 30 L C 0.139 176.889 176.870 -0.199 0.000 1.195 30 L CA -0.184 54.450 54.840 -0.344 0.000 0.882 30 L CB 0.777 42.263 42.059 -0.956 0.000 1.133 30 L HN 0.510 nan 8.230 nan 0.000 0.483 31 V N 1.634 121.466 119.914 -0.136 0.000 2.406 31 V HA 0.439 4.649 4.120 0.151 0.000 0.272 31 V C -0.520 175.485 176.094 -0.149 0.000 1.043 31 V CA -0.572 61.638 62.300 -0.151 0.000 0.915 31 V CB 1.289 33.025 31.823 -0.146 0.000 0.988 31 V HN 0.794 nan 8.190 nan 0.000 0.466 32 D N 3.692 124.006 120.400 -0.145 0.000 2.421 32 D HA 0.305 5.035 4.640 0.151 0.000 0.254 32 D C 1.102 177.367 176.300 -0.058 0.000 1.238 32 D CA 0.225 54.171 54.000 -0.091 0.000 0.919 32 D CB 1.911 42.672 40.800 -0.065 0.000 1.152 32 D HN 0.806 nan 8.370 nan 0.000 0.552 33 T N -0.197 114.320 114.554 -0.062 0.000 3.160 33 T HA 0.109 4.550 4.350 0.151 0.000 0.257 33 T C 1.573 176.404 174.700 0.218 0.000 1.147 33 T CA 0.438 62.559 62.100 0.034 0.000 1.064 33 T CB 0.132 68.887 68.868 -0.188 0.000 0.949 33 T HN 0.297 nan 8.240 nan 0.000 0.526 34 G N 0.807 109.697 108.800 0.152 0.000 3.141 34 G HA2 0.426 4.476 3.960 0.151 0.000 0.218 34 G HA3 0.426 4.476 3.960 0.151 0.000 0.218 34 G C 0.366 175.402 174.900 0.226 0.000 1.170 34 G CA 0.163 45.391 45.100 0.213 0.000 0.769 34 G HN 0.808 nan 8.290 nan 0.000 0.546 35 S N -2.250 113.543 115.700 0.154 0.000 2.752 35 S HA 0.641 5.201 4.470 0.151 0.000 0.284 35 S C -0.099 174.550 174.600 0.082 0.000 1.189 35 S CA -0.107 58.175 58.200 0.136 0.000 0.835 35 S CB 1.620 65.010 63.200 0.315 0.000 1.192 35 S HN -0.059 nan 8.310 nan 0.000 0.506 36 S N 0.035 115.787 115.700 0.086 0.000 2.893 36 S HA 0.385 4.945 4.470 0.151 0.000 0.258 36 S C -0.615 174.073 174.600 0.147 0.000 1.034 36 S CA -0.416 57.830 58.200 0.077 0.000 1.167 36 S CB -0.261 62.954 63.200 0.025 0.000 1.137 36 S HN 0.676 nan 8.310 nan 0.000 0.650 37 N N 1.304 120.132 118.700 0.213 0.000 2.430 37 N HA 0.444 5.274 4.740 0.151 0.000 0.292 37 N C -1.209 174.514 175.510 0.355 0.000 1.051 37 N CA -0.367 52.860 53.050 0.295 0.000 0.917 37 N CB 0.925 39.643 38.487 0.386 0.000 1.164 37 N HN 0.284 nan 8.380 nan 0.000 0.484 38 F N 2.032 122.060 119.950 0.130 0.000 2.404 38 F HA 0.643 5.262 4.527 0.153 0.000 0.358 38 F C -0.395 175.402 175.800 -0.005 0.000 1.120 38 F CA -0.687 57.340 58.000 0.046 0.000 1.144 38 F CB 0.383 39.405 39.000 0.036 0.000 1.133 38 F HN 0.446 nan 8.300 nan 0.000 0.495 39 A N 6.062 128.760 122.820 -0.203 0.000 2.455 39 A HA 0.712 5.122 4.320 0.151 0.000 0.300 39 A C -1.489 175.836 177.584 -0.431 0.000 1.040 39 A CA -0.534 51.190 52.037 -0.523 0.000 0.697 39 A CB 1.657 20.103 19.000 -0.924 0.000 1.265 39 A HN 0.961 nan 8.150 nan 0.000 0.407 40 V N -0.311 119.362 119.914 -0.401 0.000 2.925 40 V HA 0.922 5.132 4.120 0.151 0.000 0.311 40 V C 0.408 176.510 176.094 0.015 0.000 1.104 40 V CA -0.248 61.971 62.300 -0.135 0.000 0.954 40 V CB 1.277 32.974 31.823 -0.211 0.000 1.022 40 V HN 1.800 nan 8.190 nan 0.000 0.427 41 G N 1.901 110.813 108.800 0.188 0.000 2.225 41 G HA2 0.488 4.539 3.960 0.151 0.000 0.245 41 G HA3 0.488 4.539 3.960 0.151 0.000 0.245 41 G C 0.546 175.529 174.900 0.139 0.000 1.249 41 G CA 0.255 45.434 45.100 0.131 0.000 0.919 41 G HN 2.023 nan 8.290 nan 0.000 0.486 42 A N 1.533 124.400 122.820 0.079 0.000 2.624 42 A HA 0.785 5.195 4.320 0.151 0.000 0.287 42 A C 0.668 178.211 177.584 -0.069 0.000 1.087 42 A CA 0.755 52.871 52.037 0.132 0.000 0.964 42 A CB 0.163 19.206 19.000 0.071 0.000 1.231 42 A HN 1.919 nan 8.150 nan 0.000 0.551 43 A N 0.007 122.589 122.820 -0.397 0.000 2.594 43 A HA 0.763 5.173 4.320 0.151 0.000 0.295 43 A C -3.318 173.719 177.584 -0.912 0.000 1.071 43 A CA -1.410 50.217 52.037 -0.684 0.000 0.685 43 A CB 0.581 19.419 19.000 -0.270 0.000 1.285 43 A HN 0.017 nan 8.150 nan 0.000 0.405 44 P HA 0.274 nan 4.420 nan 0.000 0.267 44 P C -0.772 176.387 177.300 -0.236 0.000 1.200 44 P CA 0.629 63.417 63.100 -0.519 0.000 0.772 44 P CB 0.217 31.747 31.700 -0.283 0.000 0.855 45 H N 2.466 121.369 119.070 -0.278 0.000 3.085 45 H HA 0.197 4.836 4.556 0.138 0.000 0.356 45 H C -2.275 172.911 175.328 -0.237 0.000 1.178 45 H CA -1.703 54.195 56.048 -0.250 0.000 1.214 45 H CB 1.889 31.485 29.762 -0.276 0.000 1.881 45 H HN 0.128 nan 8.280 nan 0.000 0.538 46 P HA -0.043 nan 4.420 nan 0.000 0.219 46 P C 0.920 178.256 177.300 0.060 0.000 1.146 46 P CA 1.333 64.242 63.100 -0.317 0.000 0.808 46 P CB -0.010 31.331 31.700 -0.599 0.000 0.779 47 F N -2.104 117.970 119.950 0.207 0.000 2.727 47 F HA 0.183 4.797 4.527 0.145 0.000 0.302 47 F C 0.931 176.563 175.800 -0.280 0.000 1.097 47 F CA -0.642 57.350 58.000 -0.013 0.000 1.330 47 F CB 0.248 39.264 39.000 0.027 0.000 1.084 47 F HN -0.233 nan 8.300 nan 0.000 0.578 48 L N 0.348 121.517 121.223 -0.090 0.000 2.265 48 L HA 0.209 4.639 4.340 0.151 0.000 0.288 48 L C 0.952 177.770 176.870 -0.087 0.000 1.058 48 L CA -0.249 54.428 54.840 -0.273 0.000 0.809 48 L CB 1.049 42.912 42.059 -0.327 0.000 1.179 48 L HN 0.192 nan 8.230 nan 0.000 0.429 49 H N 2.973 122.001 119.070 -0.069 0.000 2.428 49 H HA 0.019 4.653 4.556 0.129 0.000 0.296 49 H C 0.301 175.624 175.328 -0.009 0.000 1.062 49 H CA 0.488 56.514 56.048 -0.036 0.000 1.350 49 H CB 0.296 30.023 29.762 -0.058 0.000 1.403 49 H HN 0.524 nan 8.280 nan 0.000 0.533 50 R N -0.704 119.860 120.500 0.107 0.000 2.747 50 R HA 0.361 4.791 4.340 0.151 0.000 0.272 50 R C -1.924 174.450 176.300 0.123 0.000 1.032 50 R CA -1.077 55.062 56.100 0.065 0.000 0.896 50 R CB 1.481 31.782 30.300 0.001 0.000 1.253 50 R HN 0.113 nan 8.270 nan 0.000 0.461 51 Y N -2.413 117.870 120.300 -0.028 0.000 2.656 51 Y HA 0.469 5.006 4.550 -0.021 0.000 0.334 51 Y C -1.576 174.357 175.900 0.055 0.000 1.179 51 Y CA -1.705 56.385 58.100 -0.017 0.000 1.050 51 Y CB 0.687 39.112 38.460 -0.058 0.000 1.308 51 Y HN 0.604 nan 8.280 nan 0.000 0.456 52 Y N 2.948 123.287 120.300 0.065 0.000 2.569 52 Y HA 0.266 4.903 4.550 0.144 0.000 0.332 52 Y C -0.500 175.389 175.900 -0.018 0.000 1.120 52 Y CA -0.417 57.668 58.100 -0.025 0.000 1.416 52 Y CB 0.696 39.139 38.460 -0.029 0.000 1.210 52 Y HN 0.702 nan 8.280 nan 0.000 0.528 53 Q N 7.269 126.951 119.800 -0.198 0.000 2.462 53 Q HA 0.276 4.706 4.340 0.151 0.000 0.247 53 Q C 0.908 176.594 176.000 -0.524 0.000 1.044 53 Q CA -0.441 55.163 55.803 -0.331 0.000 0.803 53 Q CB 0.995 29.575 28.738 -0.264 0.000 1.190 53 Q HN 0.798 nan 8.270 nan 0.000 0.507 54 R N 1.009 120.990 120.500 -0.864 0.000 2.120 54 R HA -0.196 4.234 4.340 0.151 0.000 0.234 54 R C 2.035 178.014 176.300 -0.534 0.000 1.123 54 R CA 1.408 56.888 56.100 -1.033 0.000 0.975 54 R CB 0.131 29.542 30.300 -1.482 0.000 0.866 54 R HN 0.618 nan 8.270 nan 0.000 0.446 55 Q N 0.757 120.343 119.800 -0.357 0.000 2.170 55 Q HA -0.161 4.269 4.340 0.151 0.000 0.203 55 Q C 1.684 177.620 176.000 -0.108 0.000 0.976 55 Q CA 1.398 57.094 55.803 -0.179 0.000 0.858 55 Q CB -0.262 28.397 28.738 -0.131 0.000 0.907 55 Q HN 0.430 nan 8.270 nan 0.000 0.433 56 L N 1.046 122.198 121.223 -0.119 0.000 2.591 56 L HA 0.194 4.624 4.340 0.151 0.000 0.228 56 L C 0.926 177.789 176.870 -0.011 0.000 1.133 56 L CA -0.130 54.675 54.840 -0.058 0.000 0.880 56 L CB 0.298 42.317 42.059 -0.066 0.000 1.033 56 L HN 0.010 nan 8.230 nan 0.000 0.450 57 S N -0.600 115.103 115.700 0.004 0.000 2.456 57 S HA 0.206 4.766 4.470 0.151 0.000 0.316 57 S C 1.110 175.780 174.600 0.117 0.000 1.089 57 S CA -0.451 57.803 58.200 0.089 0.000 1.101 57 S CB 1.449 64.759 63.200 0.182 0.000 0.995 57 S HN 0.274 nan 8.310 nan 0.000 0.468 58 S N 2.891 118.647 115.700 0.095 0.000 2.489 58 S HA -0.055 4.506 4.470 0.151 0.000 0.228 58 S C 1.351 176.009 174.600 0.098 0.000 0.995 58 S CA 0.911 59.161 58.200 0.084 0.000 0.934 58 S CB -0.640 62.593 63.200 0.055 0.000 0.771 58 S HN 0.854 nan 8.310 nan 0.000 0.522 59 T N -2.185 112.441 114.554 0.121 0.000 3.069 59 T HA 0.227 4.668 4.350 0.151 0.000 0.252 59 T C 0.245 175.027 174.700 0.137 0.000 1.053 59 T CA -0.590 61.573 62.100 0.106 0.000 0.964 59 T CB -0.720 68.203 68.868 0.092 0.000 1.005 59 T HN 0.426 nan 8.240 nan 0.000 0.532 60 Y N 3.393 123.740 120.300 0.079 0.000 2.620 60 Y HA 0.345 4.991 4.550 0.161 0.000 0.330 60 Y C 0.107 176.045 175.900 0.062 0.000 1.186 60 Y CA -0.865 57.291 58.100 0.094 0.000 1.467 60 Y CB 0.364 38.864 38.460 0.068 0.000 1.262 60 Y HN 0.061 nan 8.280 nan 0.000 0.550 61 R N 4.850 124.889 120.500 -0.768 0.000 2.513 61 R HA 0.182 4.613 4.340 0.151 0.000 0.301 61 R C -1.432 174.314 176.300 -0.923 0.000 0.968 61 R CA -1.080 54.609 56.100 -0.686 0.000 0.872 61 R CB 1.246 31.383 30.300 -0.272 0.000 1.177 61 R HN 0.640 nan 8.270 nan 0.000 0.444 62 D N 3.082 123.072 120.400 -0.684 0.000 2.351 62 D HA 0.069 4.799 4.640 0.151 0.000 0.251 62 D C 0.602 176.835 176.300 -0.112 0.000 1.137 62 D CA -0.059 53.783 54.000 -0.263 0.000 0.879 62 D CB 1.215 42.016 40.800 0.001 0.000 1.181 62 D HN 0.490 nan 8.370 nan 0.000 0.448 63 L N 3.471 124.674 121.223 -0.033 0.000 2.567 63 L HA 0.196 4.626 4.340 0.151 0.000 0.225 63 L C 1.026 177.909 176.870 0.021 0.000 1.119 63 L CA -0.101 54.737 54.840 -0.004 0.000 0.871 63 L CB -0.052 42.019 42.059 0.021 0.000 1.036 63 L HN 0.489 nan 8.230 nan 0.000 0.459 64 R N 0.565 121.088 120.500 0.038 0.000 3.525 64 R HA -0.169 4.262 4.340 0.151 0.000 0.276 64 R C -0.589 175.738 176.300 0.044 0.000 1.116 64 R CA 0.753 56.878 56.100 0.042 0.000 0.745 64 R CB -1.682 28.635 30.300 0.028 0.000 1.185 64 R HN 0.336 nan 8.270 nan 0.000 0.454 65 K N -0.520 119.914 120.400 0.056 0.000 2.426 65 K HA 0.493 4.903 4.320 0.151 0.000 0.251 65 K C 0.380 177.026 176.600 0.077 0.000 0.941 65 K CA -0.304 56.018 56.287 0.057 0.000 0.808 65 K CB 2.301 34.833 32.500 0.053 0.000 1.265 65 K HN 0.120 nan 8.250 nan 0.000 0.432 66 G N 0.347 109.191 108.800 0.073 0.000 2.547 66 G HA2 0.575 4.625 3.960 0.151 0.000 0.291 66 G HA3 0.575 4.625 3.960 0.151 0.000 0.291 66 G C -1.113 173.855 174.900 0.114 0.000 1.211 66 G CA -0.431 44.725 45.100 0.094 0.000 0.950 66 G HN 0.332 nan 8.290 nan 0.000 0.504 67 V N -0.490 119.518 119.914 0.156 0.000 3.077 67 V HA 0.692 4.902 4.120 0.151 0.000 0.299 67 V C -2.247 173.948 176.094 0.169 0.000 1.276 67 V CA -0.926 61.472 62.300 0.163 0.000 0.993 67 V CB 1.948 33.906 31.823 0.225 0.000 1.076 67 V HN 0.978 nan 8.190 nan 0.000 0.434 68 Y N 4.839 125.041 120.300 -0.163 0.000 2.421 68 Y HA 0.803 5.442 4.550 0.149 0.000 0.339 68 Y C -1.525 173.979 175.900 -0.660 0.000 0.996 68 Y CA -0.691 57.198 58.100 -0.351 0.000 1.046 68 Y CB 2.237 40.570 38.460 -0.212 0.000 1.226 68 Y HN 0.512 nan 8.280 nan 0.000 0.445 69 V N 8.842 127.677 119.914 -1.798 0.000 2.409 69 V HA 0.482 4.693 4.120 0.151 0.000 0.290 69 V C -2.577 172.442 176.094 -1.792 0.000 1.017 69 V CA -1.617 59.610 62.300 -1.788 0.000 0.841 69 V CB 1.934 32.535 31.823 -2.036 0.000 1.003 69 V HN 0.662 nan 8.190 nan 0.000 0.426 70 P HA 0.460 nan 4.420 nan 0.000 0.300 70 P C -1.267 175.680 177.300 -0.588 0.000 1.356 70 P CA -0.402 62.218 63.100 -0.801 0.000 0.823 70 P CB 1.027 32.480 31.700 -0.412 0.000 0.934 71 Y N 0.597 120.772 120.300 -0.209 0.000 2.378 71 Y HA 0.210 4.850 4.550 0.149 0.000 0.351 71 Y C 2.519 178.398 175.900 -0.035 0.000 1.351 71 Y CA -0.122 57.931 58.100 -0.079 0.000 1.616 71 Y CB -0.551 37.912 38.460 0.005 0.000 1.622 71 Y HN 0.207 nan 8.280 nan 0.000 0.568 72 T N -0.307 114.358 114.554 0.186 0.000 2.788 72 T HA -0.106 4.335 4.350 0.151 0.000 0.268 72 T C 0.047 174.801 174.700 0.091 0.000 1.044 72 T CA 1.335 63.489 62.100 0.090 0.000 1.139 72 T CB -0.202 68.699 68.868 0.055 0.000 0.867 72 T HN 0.399 nan 8.240 nan 0.000 0.454 73 Q N -0.548 119.330 119.800 0.130 0.000 2.323 73 Q HA 0.531 4.961 4.340 0.151 0.000 0.271 73 Q C -0.359 175.763 176.000 0.204 0.000 1.048 73 Q CA -0.619 55.261 55.803 0.128 0.000 0.792 73 Q CB 2.531 31.324 28.738 0.092 0.000 1.280 73 Q HN 0.427 nan 8.270 nan 0.000 0.441 74 G N 2.162 111.085 108.800 0.204 0.000 2.675 74 G HA2 -0.099 3.951 3.960 0.151 0.000 0.686 74 G HA3 -0.099 3.951 3.960 0.151 0.000 0.686 74 G C -1.227 173.824 174.900 0.252 0.000 1.215 74 G CA -0.499 44.777 45.100 0.292 0.000 0.777 74 G HN 0.661 nan 8.290 nan 0.000 0.638 75 K N -0.261 120.227 120.400 0.146 0.000 2.597 75 K HA 0.775 5.185 4.320 0.151 0.000 0.282 75 K C -0.632 175.871 176.600 -0.162 0.000 0.975 75 K CA -1.096 55.071 56.287 -0.202 0.000 0.867 75 K CB 1.764 34.111 32.500 -0.255 0.000 1.465 75 K HN 1.570 nan 8.250 nan 0.000 0.417 76 W N 0.556 121.631 121.300 -0.374 0.000 3.075 76 W HA 0.558 5.313 4.660 0.159 0.000 0.334 76 W C -1.504 174.919 176.519 -0.160 0.000 1.243 76 W CA -0.733 56.448 57.345 -0.273 0.000 1.170 76 W CB 1.147 30.322 29.460 -0.474 0.000 1.452 76 W HN 0.913 nan 8.180 nan 0.000 0.572 77 E N 1.119 121.573 120.200 0.423 0.000 2.393 77 E HA 0.852 5.292 4.350 0.151 0.000 0.273 77 E C -0.599 176.250 176.600 0.415 0.000 0.918 77 E CA -0.876 55.767 56.400 0.404 0.000 0.773 77 E CB 2.584 32.453 29.700 0.282 0.000 1.275 77 E HN 0.816 nan 8.360 nan 0.000 0.451 78 G N 0.675 109.684 108.800 0.348 0.000 2.490 78 G HA2 0.313 4.364 3.960 0.151 0.000 0.308 78 G HA3 0.313 4.364 3.960 0.151 0.000 0.308 78 G C -1.631 173.374 174.900 0.175 0.000 1.286 78 G CA -0.853 44.375 45.100 0.213 0.000 0.825 78 G HN 0.513 nan 8.290 nan 0.000 0.479 79 E N 0.210 120.486 120.200 0.127 0.000 2.158 79 E HA 0.492 4.933 4.350 0.151 0.000 0.271 79 E C -0.441 176.244 176.600 0.142 0.000 0.911 79 E CA -0.578 55.897 56.400 0.126 0.000 0.767 79 E CB 2.520 32.286 29.700 0.110 0.000 1.120 79 E HN 0.291 nan 8.360 nan 0.000 0.405 80 L N 2.277 123.583 121.223 0.138 0.000 2.397 80 L HA 0.534 4.964 4.340 0.151 0.000 0.271 80 L C 0.708 177.661 176.870 0.137 0.000 1.148 80 L CA 0.117 55.036 54.840 0.133 0.000 0.825 80 L CB 0.751 42.877 42.059 0.112 0.000 1.117 80 L HN 0.730 nan 8.230 nan 0.000 0.456 81 G N 0.534 109.419 108.800 0.142 0.000 2.606 81 G HA2 0.582 4.632 3.960 0.151 0.000 0.300 81 G HA3 0.582 4.632 3.960 0.151 0.000 0.300 81 G C -1.217 173.730 174.900 0.079 0.000 1.360 81 G CA -0.145 45.004 45.100 0.082 0.000 0.783 81 G HN 0.565 nan 8.290 nan 0.000 0.484 82 T N -2.027 112.526 114.554 -0.002 0.000 2.916 82 T HA 0.791 5.232 4.350 0.151 0.000 0.292 82 T C -1.333 173.426 174.700 0.099 0.000 1.055 82 T CA -0.607 61.529 62.100 0.061 0.000 1.009 82 T CB 2.886 71.769 68.868 0.026 0.000 1.118 82 T HN 0.651 nan 8.240 nan 0.000 0.497 83 D N -0.390 120.096 120.400 0.144 0.000 2.725 83 D HA 0.324 5.054 4.640 0.151 0.000 0.292 83 D C -1.138 175.245 176.300 0.138 0.000 1.288 83 D CA -0.656 53.444 54.000 0.168 0.000 0.784 83 D CB 1.620 42.585 40.800 0.275 0.000 1.308 83 D HN 0.677 nan 8.370 nan 0.000 0.429 84 L N 1.051 122.348 121.223 0.123 0.000 2.305 84 L HA 0.536 4.967 4.340 0.151 0.000 0.281 84 L C -0.239 176.699 176.870 0.112 0.000 1.085 84 L CA -0.652 54.249 54.840 0.102 0.000 0.813 84 L CB 1.240 43.345 42.059 0.077 0.000 1.157 84 L HN 0.081 nan 8.230 nan 0.000 0.436 85 V N 2.307 122.302 119.914 0.135 0.000 2.656 85 V HA 0.519 4.729 4.120 0.151 0.000 0.307 85 V C -0.237 175.928 176.094 0.119 0.000 1.051 85 V CA -0.394 61.995 62.300 0.148 0.000 0.893 85 V CB 2.086 34.063 31.823 0.257 0.000 0.999 85 V HN 0.840 nan 8.190 nan 0.000 0.426 86 S N 4.014 119.750 115.700 0.061 0.000 2.632 86 S HA 0.747 5.307 4.470 0.151 0.000 0.289 86 S C -0.766 173.835 174.600 0.001 0.000 1.115 86 S CA -0.593 57.632 58.200 0.041 0.000 0.889 86 S CB 2.000 65.212 63.200 0.020 0.000 1.116 86 S HN 0.554 nan 8.310 nan 0.000 0.486 87 I N 2.631 123.203 120.570 0.004 0.000 2.437 87 I HA 0.279 4.539 4.170 0.151 0.000 0.279 87 I C -2.058 174.036 176.117 -0.039 0.000 1.028 87 I CA -2.183 59.107 61.300 -0.017 0.000 1.142 87 I CB 1.879 39.883 38.000 0.007 0.000 1.266 87 I HN 0.389 nan 8.210 nan 0.000 0.461 88 P HA -0.173 nan 4.420 nan 0.000 0.215 88 P C 0.485 177.582 177.300 -0.339 0.000 1.157 88 P CA 1.519 64.472 63.100 -0.246 0.000 0.874 88 P CB 0.073 31.563 31.700 -0.349 0.000 0.790 89 H N -0.749 118.342 119.070 0.034 0.000 2.557 89 H HA 0.538 5.184 4.556 0.149 0.000 0.236 89 H C 0.978 176.331 175.328 0.041 0.000 1.676 89 H CA 0.092 56.162 56.048 0.037 0.000 1.197 89 H CB -0.375 29.409 29.762 0.037 0.000 1.604 89 H HN 0.128 nan 8.280 nan 0.000 0.509 90 G N 0.939 109.792 108.800 0.088 0.000 2.947 90 G HA2 0.308 4.358 3.960 0.151 0.000 0.293 90 G HA3 0.308 4.358 3.960 0.151 0.000 0.293 90 G C -2.767 172.174 174.900 0.068 0.000 1.243 90 G CA -1.210 43.943 45.100 0.087 0.000 0.802 90 G HN -0.030 nan 8.290 nan 0.000 0.560 91 P HA 0.163 nan 4.420 nan 0.000 0.272 91 P C -0.823 176.496 177.300 0.032 0.000 1.223 91 P CA -0.353 62.778 63.100 0.050 0.000 0.784 91 P CB 0.657 32.384 31.700 0.044 0.000 0.923 92 N N 1.133 119.849 118.700 0.027 0.000 3.124 92 N HA 0.221 5.051 4.740 0.151 0.000 0.284 92 N C -0.065 175.452 175.510 0.011 0.000 1.209 92 N CA -0.041 53.019 53.050 0.017 0.000 1.149 92 N CB -0.235 38.262 38.487 0.018 0.000 1.434 92 N HN 0.251 nan 8.380 nan 0.000 0.529 93 V N -1.974 117.944 119.914 0.007 0.000 3.130 93 V HA 0.721 4.931 4.120 0.151 0.000 0.310 93 V C -0.073 176.024 176.094 0.004 0.000 1.158 93 V CA -0.732 61.565 62.300 -0.004 0.000 1.029 93 V CB 2.206 34.012 31.823 -0.029 0.000 1.057 93 V HN 0.113 nan 8.190 nan 0.000 0.436 94 T N 1.995 116.547 114.554 -0.002 0.000 2.881 94 T HA 0.746 5.187 4.350 0.151 0.000 0.290 94 T C -0.545 174.154 174.700 -0.003 0.000 1.000 94 T CA -0.324 61.785 62.100 0.015 0.000 0.978 94 T CB 1.441 70.320 68.868 0.019 0.000 0.997 94 T HN 1.576 nan 8.240 nan 0.000 0.443 95 V N 1.381 121.305 119.914 0.017 0.000 2.823 95 V HA 0.737 4.947 4.120 0.151 0.000 0.312 95 V C -0.354 175.760 176.094 0.035 0.000 1.072 95 V CA -1.510 60.777 62.300 -0.022 0.000 0.937 95 V CB 1.900 33.643 31.823 -0.133 0.000 1.013 95 V HN 0.845 nan 8.190 nan 0.000 0.430 96 R N 2.583 123.090 120.500 0.013 0.000 2.216 96 R HA 0.755 5.186 4.340 0.151 0.000 0.332 96 R C -0.187 176.149 176.300 0.060 0.000 1.056 96 R CA 0.451 56.580 56.100 0.048 0.000 0.901 96 R CB 0.650 30.965 30.300 0.025 0.000 1.039 96 R HN 1.236 nan 8.270 nan 0.000 0.456 97 A N 4.186 127.092 122.820 0.143 0.000 2.423 97 A HA 0.433 4.843 4.320 0.151 0.000 0.304 97 A C -0.972 176.744 177.584 0.220 0.000 1.104 97 A CA -1.085 51.073 52.037 0.202 0.000 0.757 97 A CB 1.200 20.444 19.000 0.406 0.000 1.313 97 A HN 0.783 nan 8.150 nan 0.000 0.423 98 N N 0.443 119.271 118.700 0.215 0.000 2.492 98 N HA 0.336 5.166 4.740 0.151 0.000 0.262 98 N C -0.872 174.780 175.510 0.237 0.000 1.202 98 N CA 0.714 53.880 53.050 0.193 0.000 0.926 98 N CB 0.511 39.098 38.487 0.168 0.000 1.078 98 N HN 0.510 nan 8.380 nan 0.000 0.454 99 I N 0.824 121.464 120.570 0.117 0.000 2.512 99 I HA 0.289 4.549 4.170 0.151 0.000 0.287 99 I C -0.298 175.802 176.117 -0.028 0.000 1.069 99 I CA -1.023 60.233 61.300 -0.073 0.000 1.056 99 I CB 1.908 39.803 38.000 -0.176 0.000 1.229 99 I HN 0.365 nan 8.210 nan 0.000 0.429 100 A N 5.054 127.806 122.820 -0.112 0.000 2.302 100 A HA 0.720 5.131 4.320 0.151 0.000 0.295 100 A C 0.390 177.863 177.584 -0.185 0.000 1.235 100 A CA -0.366 51.620 52.037 -0.085 0.000 0.876 100 A CB 0.357 19.304 19.000 -0.088 0.000 1.133 100 A HN 0.815 nan 8.150 nan 0.000 0.533 101 A N 4.083 126.895 122.820 -0.013 0.000 2.376 101 A HA 0.506 4.916 4.320 0.151 0.000 0.298 101 A C 0.124 177.684 177.584 -0.041 0.000 1.271 101 A CA -0.249 51.799 52.037 0.019 0.000 0.926 101 A CB -0.460 18.588 19.000 0.080 0.000 1.141 101 A HN 0.767 nan 8.150 nan 0.000 0.539 102 I N 3.599 124.103 120.570 -0.111 0.000 2.436 102 I HA 0.080 4.340 4.170 0.151 0.000 0.289 102 I C 1.523 177.664 176.117 0.040 0.000 1.083 102 I CA 0.263 61.516 61.300 -0.078 0.000 1.372 102 I CB 1.156 39.072 38.000 -0.139 0.000 1.408 102 I HN 0.861 nan 8.210 nan 0.000 0.516 103 T N 1.217 115.817 114.554 0.078 0.000 3.000 103 T HA 0.281 4.721 4.350 0.151 0.000 0.248 103 T C 0.523 175.279 174.700 0.094 0.000 1.034 103 T CA -0.095 62.039 62.100 0.056 0.000 1.060 103 T CB 0.324 69.220 68.868 0.046 0.000 0.983 103 T HN 0.516 nan 8.240 nan 0.000 0.482 104 E N 1.176 121.467 120.200 0.150 0.000 2.314 104 E HA 0.601 5.041 4.350 0.151 0.000 0.272 104 E C -1.343 175.394 176.600 0.228 0.000 0.884 104 E CA -0.801 55.703 56.400 0.172 0.000 0.753 104 E CB 2.451 32.231 29.700 0.133 0.000 1.213 104 E HN 0.413 nan 8.360 nan 0.000 0.432 105 S N 1.122 116.973 115.700 0.251 0.000 2.579 105 S HA 0.620 5.180 4.470 0.151 0.000 0.272 105 S C -1.478 173.265 174.600 0.239 0.000 1.141 105 S CA -0.982 57.366 58.200 0.247 0.000 0.843 105 S CB 2.282 65.630 63.200 0.247 0.000 1.122 105 S HN 0.447 nan 8.310 nan 0.000 0.468 106 D N 0.321 120.851 120.400 0.216 0.000 2.575 106 D HA 0.384 5.115 4.640 0.151 0.000 0.250 106 D C -0.932 175.503 176.300 0.225 0.000 1.279 106 D CA -0.375 53.747 54.000 0.203 0.000 0.925 106 D CB 0.762 41.654 40.800 0.153 0.000 1.261 106 D HN 0.713 nan 8.370 nan 0.000 0.567 107 K N 2.241 122.788 120.400 0.244 0.000 3.035 107 K HA -0.252 4.158 4.320 0.151 0.000 0.262 107 K C 0.000 176.759 176.600 0.265 0.000 1.024 107 K CA 0.490 56.917 56.287 0.235 0.000 0.748 107 K CB -1.248 31.360 32.500 0.181 0.000 1.247 107 K HN 0.435 nan 8.250 nan 0.000 0.482 108 F N 0.145 120.133 119.950 0.063 0.000 2.387 108 F HA 0.279 4.893 4.527 0.144 0.000 0.278 108 F C 0.683 176.440 175.800 -0.072 0.000 1.010 108 F CA -0.002 57.978 58.000 -0.033 0.000 1.236 108 F CB 0.268 39.157 39.000 -0.186 0.000 1.137 108 F HN -0.046 nan 8.300 nan 0.000 0.604 109 F N 1.827 121.767 119.950 -0.018 0.000 2.450 109 F HA 0.293 4.930 4.527 0.183 0.000 0.339 109 F C 0.107 175.804 175.800 -0.170 0.000 1.146 109 F CA -0.121 57.662 58.000 -0.362 0.000 1.267 109 F CB 0.281 39.047 39.000 -0.389 0.000 1.178 109 F HN -0.256 nan 8.300 nan 0.000 0.585 110 I N 1.897 122.292 120.570 -0.293 0.000 2.474 110 I HA 0.166 4.427 4.170 0.151 0.000 0.294 110 I C -0.201 175.519 176.117 -0.661 0.000 1.005 110 I CA -1.082 59.999 61.300 -0.365 0.000 1.113 110 I CB 1.527 39.325 38.000 -0.338 0.000 1.289 110 I HN 0.499 nan 8.210 nan 0.000 0.436 111 N N 3.930 121.948 118.700 -1.136 0.000 2.411 111 N HA 0.058 4.889 4.740 0.151 0.000 0.261 111 N C 0.984 176.148 175.510 -0.576 0.000 1.248 111 N CA 1.626 53.871 53.050 -1.342 0.000 0.885 111 N CB 0.696 38.473 38.487 -1.184 0.000 1.062 111 N HN 0.879 nan 8.380 nan 0.000 0.471 112 G N 1.569 110.136 108.800 -0.388 0.000 2.184 112 G HA2 -0.278 3.773 3.960 0.151 0.000 0.264 112 G HA3 -0.278 3.773 3.960 0.151 0.000 0.264 112 G C 0.246 175.013 174.900 -0.221 0.000 0.975 112 G CA 0.698 45.683 45.100 -0.192 0.000 0.642 112 G HN 0.910 nan 8.290 nan 0.000 0.536 113 S N -0.542 114.914 115.700 -0.408 0.000 2.576 113 S HA 0.367 4.927 4.470 0.151 0.000 0.276 113 S C 1.166 175.461 174.600 -0.507 0.000 1.339 113 S CA 0.488 58.396 58.200 -0.486 0.000 1.039 113 S CB 0.871 63.552 63.200 -0.864 0.000 0.902 113 S HN 0.404 nan 8.310 nan 0.000 0.516 114 N N 2.928 121.419 118.700 -0.347 0.000 2.236 114 N HA 0.136 4.967 4.740 0.151 0.000 0.196 114 N C -0.224 175.002 175.510 -0.472 0.000 1.114 114 N CA -0.329 52.558 53.050 -0.272 0.000 0.859 114 N CB 0.207 38.642 38.487 -0.087 0.000 0.982 114 N HN 0.766 nan 8.380 nan 0.000 0.493 115 W N 0.171 121.174 121.300 -0.496 0.000 2.578 115 W HA 0.473 5.228 4.660 0.158 0.000 0.346 115 W C -0.561 175.850 176.519 -0.180 0.000 1.075 115 W CA -0.567 56.532 57.345 -0.410 0.000 1.233 115 W CB 0.677 29.953 29.460 -0.307 0.000 1.358 115 W HN -0.139 nan 8.180 nan 0.000 0.574 116 E N 1.262 121.635 120.200 0.288 0.000 2.601 116 E HA 0.346 4.787 4.350 0.151 0.000 0.219 116 E C 0.480 177.353 176.600 0.456 0.000 0.964 116 E CA 0.008 56.527 56.400 0.198 0.000 1.050 116 E CB 1.411 31.127 29.700 0.026 0.000 1.068 116 E HN 0.661 nan 8.360 nan 0.000 0.496 117 G N 0.104 109.235 108.800 0.552 0.000 2.550 117 G HA2 0.598 4.649 3.960 0.151 0.000 0.293 117 G HA3 0.598 4.649 3.960 0.151 0.000 0.293 117 G C -1.820 173.215 174.900 0.225 0.000 1.402 117 G CA -0.704 44.623 45.100 0.378 0.000 0.784 117 G HN 0.055 nan 8.290 nan 0.000 0.482 118 I N -0.370 120.312 120.570 0.187 0.000 2.619 118 I HA 0.646 4.906 4.170 0.151 0.000 0.292 118 I C -1.678 174.567 176.117 0.213 0.000 1.100 118 I CA -1.161 60.201 61.300 0.103 0.000 1.043 118 I CB 2.090 40.205 38.000 0.192 0.000 1.239 118 I HN 0.484 nan 8.210 nan 0.000 0.420 119 L N 7.902 129.165 121.223 0.066 0.000 2.283 119 L HA 0.657 5.087 4.340 0.151 0.000 0.281 119 L C 0.050 176.910 176.870 -0.016 0.000 1.033 119 L CA -0.029 54.803 54.840 -0.013 0.000 0.848 119 L CB 0.960 42.850 42.059 -0.282 0.000 1.226 119 L HN 0.641 nan 8.230 nan 0.000 0.429 120 G N 5.232 114.088 108.800 0.094 0.000 2.351 120 G HA2 0.372 4.423 3.960 0.151 0.000 0.287 120 G HA3 0.372 4.423 3.960 0.151 0.000 0.287 120 G C 0.446 175.359 174.900 0.021 0.000 1.159 120 G CA -0.386 44.763 45.100 0.082 0.000 0.929 120 G HN 0.743 nan 8.290 nan 0.000 0.435 121 L N 1.914 123.106 121.223 -0.051 0.000 2.607 121 L HA 0.259 4.689 4.340 0.151 0.000 0.228 121 L C 1.868 178.726 176.870 -0.021 0.000 1.123 121 L CA -0.092 54.669 54.840 -0.132 0.000 0.890 121 L CB 0.001 41.788 42.059 -0.453 0.000 1.103 121 L HN 0.595 nan 8.230 nan 0.000 0.468 122 A N -0.908 121.889 122.820 -0.038 0.000 2.275 122 A HA 0.436 4.846 4.320 0.151 0.000 0.282 122 A C -0.710 176.689 177.584 -0.307 0.000 1.275 122 A CA -0.164 51.680 52.037 -0.321 0.000 0.842 122 A CB 0.073 18.949 19.000 -0.207 0.000 1.280 122 A HN 0.076 nan 8.150 nan 0.000 0.508 123 Y N -1.933 118.268 120.300 -0.164 0.000 2.392 123 Y HA 0.440 5.081 4.550 0.151 0.000 0.323 123 Y C 1.611 177.501 175.900 -0.017 0.000 1.291 123 Y CA 0.208 58.276 58.100 -0.053 0.000 1.345 123 Y CB 1.052 39.485 38.460 -0.045 0.000 1.320 123 Y HN 0.637 nan 8.280 nan 0.000 0.518 124 A N 0.515 123.458 122.820 0.206 0.000 2.019 124 A HA -0.200 4.210 4.320 0.151 0.000 0.219 124 A C 1.931 179.570 177.584 0.091 0.000 1.164 124 A CA 1.693 53.802 52.037 0.121 0.000 0.644 124 A CB -0.802 18.264 19.000 0.110 0.000 0.805 124 A HN 0.941 nan 8.150 nan 0.000 0.449 125 E N 0.595 120.862 120.200 0.111 0.000 2.219 125 E HA -0.190 4.250 4.350 0.151 0.000 0.198 125 E C 1.432 178.079 176.600 0.079 0.000 0.998 125 E CA 1.689 58.145 56.400 0.093 0.000 0.818 125 E CB -0.355 29.419 29.700 0.123 0.000 0.741 125 E HN 0.809 nan 8.360 nan 0.000 0.477 126 I N -2.821 117.763 120.570 0.022 0.000 3.974 126 I HA 0.471 4.731 4.170 0.151 0.000 0.334 126 I C 0.478 176.557 176.117 -0.063 0.000 1.437 126 I CA -0.605 60.650 61.300 -0.075 0.000 1.113 126 I CB 0.363 38.155 38.000 -0.346 0.000 1.063 126 I HN -0.007 nan 8.210 nan 0.000 0.400 127 A N 2.119 124.936 122.820 -0.005 0.000 2.445 127 A HA 0.542 4.953 4.320 0.151 0.000 0.242 127 A C 0.160 177.742 177.584 -0.003 0.000 1.075 127 A CA -0.196 51.850 52.037 0.015 0.000 0.777 127 A CB 0.362 19.396 19.000 0.057 0.000 1.013 127 A HN 0.355 nan 8.150 nan 0.000 0.493 128 R N 2.128 122.616 120.500 -0.020 0.000 2.598 128 R HA 0.382 4.812 4.340 0.151 0.000 0.279 128 R C -2.090 174.227 176.300 0.029 0.000 0.984 128 R CA -2.354 53.728 56.100 -0.030 0.000 0.999 128 R CB 0.584 30.805 30.300 -0.133 0.000 1.114 128 R HN 0.516 nan 8.270 nan 0.000 0.493 129 P HA -0.072 nan 4.420 nan 0.000 0.225 129 P C -0.544 176.767 177.300 0.019 0.000 1.156 129 P CA 1.076 64.189 63.100 0.022 0.000 0.787 129 P CB 0.385 32.107 31.700 0.037 0.000 0.802 130 D N -2.222 118.194 120.400 0.027 0.000 2.692 130 D HA 0.069 4.799 4.640 0.151 0.000 0.303 130 D C -0.223 176.098 176.300 0.035 0.000 1.278 130 D CA -0.632 53.384 54.000 0.026 0.000 0.852 130 D CB -0.432 40.382 40.800 0.024 0.000 1.375 130 D HN -0.289 nan 8.370 nan 0.000 0.453 131 D N -0.876 119.544 120.400 0.034 0.000 2.352 131 D HA -0.058 4.673 4.640 0.151 0.000 0.232 131 D C 1.123 177.449 176.300 0.044 0.000 1.055 131 D CA 0.671 54.697 54.000 0.042 0.000 0.891 131 D CB -0.389 40.435 40.800 0.039 0.000 0.897 131 D HN 0.290 nan 8.370 nan 0.000 0.529 132 S N -0.618 115.105 115.700 0.039 0.000 2.528 132 S HA 0.011 4.572 4.470 0.151 0.000 0.219 132 S C 0.844 175.473 174.600 0.048 0.000 0.985 132 S CA -0.590 57.633 58.200 0.039 0.000 0.914 132 S CB -0.442 62.776 63.200 0.031 0.000 0.776 132 S HN 0.204 nan 8.310 nan 0.000 0.526 133 L N 3.429 124.687 121.223 0.058 0.000 2.385 133 L HA 0.353 4.783 4.340 0.151 0.000 0.285 133 L C 0.244 177.164 176.870 0.084 0.000 1.125 133 L CA -0.131 54.754 54.840 0.074 0.000 0.890 133 L CB -0.100 42.011 42.059 0.088 0.000 1.251 133 L HN 0.284 nan 8.230 nan 0.000 0.445 134 E N 6.359 126.605 120.200 0.076 0.000 2.480 134 E HA 0.049 4.489 4.350 0.151 0.000 0.258 134 E C -2.139 174.522 176.600 0.103 0.000 0.984 134 E CA -1.303 55.142 56.400 0.076 0.000 0.930 134 E CB 0.563 30.292 29.700 0.049 0.000 0.936 134 E HN 0.425 nan 8.360 nan 0.000 0.466 135 P HA -0.017 nan 4.420 nan 0.000 0.274 135 P C -0.026 177.362 177.300 0.145 0.000 1.237 135 P CA -0.224 62.966 63.100 0.150 0.000 0.793 135 P CB 0.388 32.165 31.700 0.128 0.000 0.977 136 F N 1.409 121.385 119.950 0.044 0.000 2.091 136 F HA -0.231 4.389 4.527 0.154 0.000 0.299 136 F C 1.938 177.713 175.800 -0.042 0.000 1.103 136 F CA 1.574 59.551 58.000 -0.038 0.000 1.228 136 F CB -0.665 38.211 39.000 -0.208 0.000 0.984 136 F HN 0.192 nan 8.300 nan 0.000 0.477 137 F N 1.285 121.151 119.950 -0.140 0.000 2.234 137 F HA -0.121 4.496 4.527 0.149 0.000 0.299 137 F C 1.958 177.639 175.800 -0.199 0.000 1.087 137 F CA 2.012 59.877 58.000 -0.225 0.000 1.340 137 F CB -0.642 38.313 39.000 -0.075 0.000 1.031 137 F HN 0.005 nan 8.300 nan 0.000 0.500 138 D N -0.976 119.440 120.400 0.027 0.000 2.117 138 D HA -0.175 4.556 4.640 0.151 0.000 0.197 138 D C 2.348 178.558 176.300 -0.150 0.000 0.987 138 D CA 1.660 55.656 54.000 -0.006 0.000 0.829 138 D CB -0.151 40.689 40.800 0.067 0.000 0.961 138 D HN 0.154 nan 8.370 nan 0.000 0.460 139 S N 0.187 115.750 115.700 -0.229 0.000 2.368 139 S HA -0.114 4.446 4.470 0.151 0.000 0.224 139 S C 1.785 176.146 174.600 -0.397 0.000 1.029 139 S CA 0.307 58.347 58.200 -0.266 0.000 0.988 139 S CB -0.293 62.760 63.200 -0.245 0.000 0.838 139 S HN 0.177 nan 8.310 nan 0.000 0.462 140 L N 2.088 122.906 121.223 -0.676 0.000 1.990 140 L HA -0.095 4.335 4.340 0.151 0.000 0.213 140 L C 2.191 178.772 176.870 -0.481 0.000 1.072 140 L CA 1.765 56.188 54.840 -0.695 0.000 0.755 140 L CB -0.770 40.676 42.059 -1.021 0.000 0.889 140 L HN 0.148 nan 8.230 nan 0.000 0.432 141 V N -0.445 119.187 119.914 -0.470 0.000 2.427 141 V HA -0.270 3.941 4.120 0.151 0.000 0.248 141 V C 2.613 178.598 176.094 -0.181 0.000 1.051 141 V CA 1.997 64.130 62.300 -0.279 0.000 1.048 141 V CB -0.665 31.062 31.823 -0.160 0.000 0.666 141 V HN 0.526 nan 8.190 nan 0.000 0.456 142 K N -0.134 120.162 120.400 -0.172 0.000 2.103 142 K HA -0.154 4.256 4.320 0.151 0.000 0.204 142 K C 2.090 178.597 176.600 -0.154 0.000 1.052 142 K CA 1.401 57.613 56.287 -0.125 0.000 0.945 142 K CB -0.019 32.424 32.500 -0.095 0.000 0.722 142 K HN 0.504 nan 8.250 nan 0.000 0.443 143 Q N -0.174 119.513 119.800 -0.188 0.000 2.408 143 Q HA 0.028 4.459 4.340 0.151 0.000 0.205 143 Q C 0.248 176.115 176.000 -0.223 0.000 0.919 143 Q CA 0.741 56.437 55.803 -0.180 0.000 0.932 143 Q CB 1.068 29.712 28.738 -0.157 0.000 1.058 143 Q HN 0.377 nan 8.270 nan 0.000 0.517 144 T N -4.145 110.253 114.554 -0.259 0.000 2.742 144 T HA 0.288 4.729 4.350 0.151 0.000 0.282 144 T C -0.115 174.385 174.700 -0.333 0.000 1.025 144 T CA -0.769 61.161 62.100 -0.283 0.000 1.020 144 T CB 0.970 69.731 68.868 -0.179 0.000 1.317 144 T HN 0.068 nan 8.240 nan 0.000 0.538 145 H N -0.941 118.099 119.070 -0.050 0.000 2.520 145 H HA 0.462 5.108 4.556 0.151 0.000 0.284 145 H C 0.224 175.536 175.328 -0.026 0.000 1.037 145 H CA -0.387 55.642 56.048 -0.031 0.000 1.168 145 H CB 0.162 29.915 29.762 -0.014 0.000 1.497 145 H HN 0.260 nan 8.280 nan 0.000 0.547 146 V N 3.548 123.472 119.914 0.018 0.000 2.509 146 V HA -0.033 4.177 4.120 0.151 0.000 0.297 146 V C -1.782 174.330 176.094 0.030 0.000 1.014 146 V CA -1.158 61.145 62.300 0.006 0.000 1.127 146 V CB 0.241 32.012 31.823 -0.087 0.000 0.925 146 V HN 0.219 nan 8.190 nan 0.000 0.480 147 P HA 0.034 nan 4.420 nan 0.000 0.267 147 P C -0.001 177.417 177.300 0.197 0.000 1.200 147 P CA -0.198 62.975 63.100 0.122 0.000 0.772 147 P CB 0.302 32.074 31.700 0.120 0.000 0.855 148 N N 2.970 121.800 118.700 0.215 0.000 3.178 148 N HA 0.174 5.005 4.740 0.151 0.000 0.300 148 N C -0.747 174.979 175.510 0.360 0.000 1.242 148 N CA 0.029 53.295 53.050 0.361 0.000 1.192 148 N CB -1.242 37.401 38.487 0.261 0.000 1.463 148 N HN 0.337 nan 8.380 nan 0.000 0.539 149 L N -1.436 120.038 121.223 0.418 0.000 2.794 149 L HA 0.739 5.169 4.340 0.151 0.000 0.261 149 L C -1.618 175.426 176.870 0.290 0.000 0.989 149 L CA -1.186 53.773 54.840 0.198 0.000 0.900 149 L CB 1.267 43.361 42.059 0.060 0.000 1.473 149 L HN -0.013 nan 8.230 nan 0.000 0.414 150 F N -0.240 119.680 119.950 -0.051 0.000 2.643 150 F HA 0.958 5.576 4.527 0.153 0.000 0.314 150 F C -0.817 174.956 175.800 -0.045 0.000 1.096 150 F CA -0.360 57.619 58.000 -0.035 0.000 0.953 150 F CB 1.584 40.489 39.000 -0.158 0.000 1.345 150 F HN 0.748 nan 8.300 nan 0.000 0.468 151 S N 1.202 116.962 115.700 0.100 0.000 2.546 151 S HA 0.844 5.404 4.470 0.151 0.000 0.274 151 S C -1.683 172.983 174.600 0.110 0.000 1.121 151 S CA -0.835 57.303 58.200 -0.102 0.000 0.887 151 S CB 1.832 64.798 63.200 -0.390 0.000 1.094 151 S HN 0.878 nan 8.310 nan 0.000 0.474 152 L N 1.886 123.141 121.223 0.052 0.000 2.381 152 L HA 0.568 4.998 4.340 0.151 0.000 0.274 152 L C -0.440 176.535 176.870 0.174 0.000 0.988 152 L CA -0.397 54.520 54.840 0.127 0.000 0.824 152 L CB 2.066 44.188 42.059 0.105 0.000 1.263 152 L HN 0.779 nan 8.230 nan 0.000 0.410 153 Q N 5.020 124.935 119.800 0.190 0.000 2.413 153 Q HA 0.480 4.911 4.340 0.151 0.000 0.258 153 Q C -1.656 174.325 176.000 -0.031 0.000 1.037 153 Q CA -0.546 55.348 55.803 0.152 0.000 0.764 153 Q CB 1.202 30.009 28.738 0.116 0.000 1.217 153 Q HN 0.622 nan 8.270 nan 0.000 0.490 154 L N 3.594 124.743 121.223 -0.124 0.000 2.272 154 L HA 0.499 4.929 4.340 0.151 0.000 0.289 154 L C -0.561 176.249 176.870 -0.101 0.000 1.032 154 L CA -0.831 53.787 54.840 -0.369 0.000 0.810 154 L CB 1.278 42.935 42.059 -0.669 0.000 1.205 154 L HN 0.629 nan 8.230 nan 0.000 0.422 155 c N 2.846 121.475 118.600 0.048 0.000 2.319 155 c HA 0.653 5.313 4.570 0.151 0.000 0.335 155 c C 1.257 175.454 174.090 0.178 0.000 1.274 155 c CA -0.609 55.777 56.329 0.095 0.000 1.806 155 c CB 0.710 43.263 42.510 0.071 0.000 2.329 155 c HN 0.990 nan 8.230 nan 0.000 0.524 156 G N 1.657 110.517 108.800 0.101 0.000 2.546 156 G HA2 0.546 4.596 3.960 0.151 0.000 0.239 156 G HA3 0.546 4.596 3.960 0.151 0.000 0.239 156 G C 0.431 175.361 174.900 0.050 0.000 1.476 156 G CA 0.254 45.412 45.100 0.096 0.000 1.064 156 G HN 1.116 nan 8.290 nan 0.000 0.561 170 V N -1.041 118.810 119.914 -0.105 0.000 3.141 170 V HA 1.103 5.314 4.120 0.151 0.000 0.312 170 V C 0.316 176.377 176.094 -0.056 0.000 1.157 170 V CA -0.030 62.218 62.300 -0.087 0.000 1.041 170 V CB 1.222 32.923 31.823 -0.202 0.000 1.071 170 V HN 1.781 nan 8.190 nan 0.000 0.441 171 G N -1.503 107.341 108.800 0.073 0.000 2.788 171 G HA2 0.978 5.028 3.960 0.151 0.000 0.293 171 G HA3 0.978 5.028 3.960 0.151 0.000 0.293 171 G C -0.377 174.629 174.900 0.177 0.000 1.392 171 G CA -0.183 44.966 45.100 0.082 0.000 0.810 171 G HN 1.929 nan 8.290 nan 0.000 0.508 172 G N -1.588 107.263 108.800 0.085 0.000 2.323 172 G HA2 0.553 4.604 3.960 0.151 0.000 0.291 172 G HA3 0.553 4.604 3.960 0.151 0.000 0.291 172 G C -1.371 173.540 174.900 0.018 0.000 1.278 172 G CA 0.198 45.322 45.100 0.039 0.000 0.860 172 G HN 1.281 nan 8.290 nan 0.000 0.504 173 S N -0.316 115.396 115.700 0.020 0.000 2.538 173 S HA 0.675 5.236 4.470 0.151 0.000 0.288 173 S C -0.518 174.127 174.600 0.076 0.000 1.108 173 S CA -0.481 57.747 58.200 0.047 0.000 0.971 173 S CB 1.684 64.916 63.200 0.054 0.000 1.041 173 S HN 0.811 nan 8.310 nan 0.000 0.483 174 M N 4.595 124.243 119.600 0.080 0.000 2.043 174 M HA 0.476 5.046 4.480 0.151 0.000 0.322 174 M C -1.647 174.741 176.300 0.148 0.000 0.962 174 M CA -0.692 54.674 55.300 0.110 0.000 0.927 174 M CB 0.178 32.807 32.600 0.048 0.000 1.466 174 M HN 0.432 nan 8.290 nan 0.000 0.412 175 I N 6.824 127.515 120.570 0.202 0.000 2.322 175 I HA 0.241 4.502 4.170 0.151 0.000 0.292 175 I C -0.129 176.133 176.117 0.241 0.000 1.060 175 I CA -0.281 61.142 61.300 0.205 0.000 1.309 175 I CB 0.078 38.217 38.000 0.231 0.000 1.415 175 I HN 0.732 nan 8.210 nan 0.000 0.492 176 I N 5.563 126.270 120.570 0.228 0.000 2.312 176 I HA 0.377 4.638 4.170 0.151 0.000 0.291 176 I C 1.146 177.419 176.117 0.259 0.000 1.031 176 I CA 0.156 61.635 61.300 0.298 0.000 1.293 176 I CB 1.012 39.157 38.000 0.241 0.000 1.403 176 I HN 0.865 nan 8.210 nan 0.000 0.484 177 G N 3.834 112.829 108.800 0.325 0.000 2.159 177 G HA2 -0.021 4.029 3.960 0.151 0.000 0.227 177 G HA3 -0.021 4.029 3.960 0.151 0.000 0.227 177 G C 0.187 175.196 174.900 0.183 0.000 0.986 177 G CA -0.301 44.942 45.100 0.239 0.000 0.651 177 G HN 1.199 nan 8.290 nan 0.000 0.523 178 G N -1.192 107.713 108.800 0.176 0.000 2.335 178 G HA2 0.552 4.602 3.960 0.151 0.000 0.291 178 G HA3 0.552 4.602 3.960 0.151 0.000 0.291 178 G C -1.658 173.317 174.900 0.126 0.000 1.261 178 G CA -0.305 44.875 45.100 0.133 0.000 0.871 178 G HN 0.816 nan 8.290 nan 0.000 0.491 179 I N 1.188 121.839 120.570 0.134 0.000 2.447 179 I HA 0.320 4.581 4.170 0.151 0.000 0.287 179 I C -1.393 174.847 176.117 0.205 0.000 1.023 179 I CA -0.623 60.776 61.300 0.166 0.000 1.083 179 I CB 2.148 40.183 38.000 0.060 0.000 1.245 179 I HN 0.359 nan 8.210 nan 0.000 0.434 180 D N 5.557 126.121 120.400 0.272 0.000 2.373 180 D HA 0.176 4.907 4.640 0.151 0.000 0.227 180 D C 0.999 177.337 176.300 0.063 0.000 1.091 180 D CA -0.156 53.931 54.000 0.145 0.000 0.840 180 D CB 0.900 41.752 40.800 0.087 0.000 1.060 180 D HN 0.507 nan 8.370 nan 0.000 0.502 181 H N 1.674 120.789 119.070 0.076 0.000 2.521 181 H HA -0.098 4.548 4.556 0.151 0.000 0.286 181 H C 1.828 176.979 175.328 -0.294 0.000 1.034 181 H CA 1.150 57.123 56.048 -0.125 0.000 1.278 181 H CB 0.452 30.130 29.762 -0.140 0.000 1.386 181 H HN 0.409 nan 8.280 nan 0.000 0.567 182 S N 0.534 116.188 115.700 -0.076 0.000 2.515 182 S HA -0.017 4.543 4.470 0.151 0.000 0.231 182 S C 1.864 176.359 174.600 -0.175 0.000 0.987 182 S CA 0.271 58.401 58.200 -0.117 0.000 0.936 182 S CB -0.427 62.736 63.200 -0.063 0.000 0.766 182 S HN 0.310 nan 8.310 nan 0.000 0.528 183 L N 0.438 121.502 121.223 -0.265 0.000 2.591 183 L HA 0.323 4.754 4.340 0.151 0.000 0.228 183 L C 0.331 177.034 176.870 -0.278 0.000 1.133 183 L CA -0.222 54.390 54.840 -0.379 0.000 0.880 183 L CB -0.429 41.180 42.059 -0.750 0.000 1.033 183 L HN 0.594 nan 8.230 nan 0.000 0.450 184 Y N -2.322 117.800 120.300 -0.296 0.000 2.625 184 Y HA 0.657 5.298 4.550 0.150 0.000 0.338 184 Y C -0.365 175.509 175.900 -0.043 0.000 1.123 184 Y CA -1.503 56.523 58.100 -0.123 0.000 1.046 184 Y CB 0.947 39.402 38.460 -0.009 0.000 1.299 184 Y HN -0.083 nan 8.280 nan 0.000 0.464 185 T N -0.822 113.780 114.554 0.080 0.000 2.930 185 T HA 0.807 5.247 4.350 0.151 0.000 0.290 185 T C 0.429 175.225 174.700 0.160 0.000 1.052 185 T CA -0.264 61.835 62.100 -0.002 0.000 1.017 185 T CB 1.076 69.922 68.868 -0.036 0.000 1.137 185 T HN 2.324 nan 8.240 nan 0.000 0.511 186 G N 1.310 110.171 108.800 0.101 0.000 2.645 186 G HA2 -0.058 3.992 3.960 0.151 0.000 0.239 186 G HA3 -0.058 3.992 3.960 0.151 0.000 0.239 186 G C -0.206 174.841 174.900 0.245 0.000 1.331 186 G CA -0.251 44.942 45.100 0.155 0.000 0.890 186 G HN 1.258 nan 8.290 nan 0.000 0.572 187 S N -0.681 115.142 115.700 0.204 0.000 2.617 187 S HA 0.662 5.222 4.470 0.151 0.000 0.283 187 S C 0.446 175.035 174.600 -0.019 0.000 1.189 187 S CA -0.593 57.658 58.200 0.085 0.000 1.036 187 S CB 1.499 64.633 63.200 -0.110 0.000 1.014 187 S HN 0.647 nan 8.310 nan 0.000 0.522 188 L N 1.901 122.994 121.223 -0.217 0.000 2.331 188 L HA 0.334 4.764 4.340 0.151 0.000 0.278 188 L C -1.073 175.395 176.870 -0.670 0.000 1.106 188 L CA -0.142 54.421 54.840 -0.462 0.000 0.824 188 L CB 0.454 42.151 42.059 -0.603 0.000 1.142 188 L HN 0.643 nan 8.230 nan 0.000 0.443 189 W N 2.816 123.718 121.300 -0.664 0.000 2.529 189 W HA 0.452 5.202 4.660 0.150 0.000 0.321 189 W C -0.716 175.210 176.519 -0.990 0.000 1.047 189 W CA -0.252 56.555 57.345 -0.897 0.000 1.216 189 W CB 1.036 29.622 29.460 -1.455 0.000 1.357 189 W HN 0.209 nan 8.180 nan 0.000 0.489 190 Y N 1.521 121.662 120.300 -0.266 0.000 2.377 190 Y HA 0.537 5.177 4.550 0.150 0.000 0.339 190 Y C 0.532 176.607 175.900 0.293 0.000 1.011 190 Y CA -0.731 57.365 58.100 -0.008 0.000 1.093 190 Y CB 2.265 40.694 38.460 -0.052 0.000 1.201 190 Y HN 0.160 nan 8.280 nan 0.000 0.455 191 T N 4.802 119.668 114.554 0.520 0.000 2.863 191 T HA 0.506 4.947 4.350 0.151 0.000 0.285 191 T C -2.884 171.989 174.700 0.288 0.000 1.009 191 T CA -2.638 59.729 62.100 0.444 0.000 0.989 191 T CB 1.116 70.216 68.868 0.387 0.000 1.004 191 T HN 0.233 nan 8.240 nan 0.000 0.455 192 P HA 0.291 nan 4.420 nan 0.000 0.271 192 P C -0.505 176.904 177.300 0.182 0.000 1.216 192 P CA -0.227 62.976 63.100 0.171 0.000 0.776 192 P CB 0.289 32.070 31.700 0.136 0.000 0.881 193 I N 3.374 124.055 120.570 0.185 0.000 2.436 193 I HA 0.127 4.387 4.170 0.151 0.000 0.289 193 I C 1.999 178.220 176.117 0.174 0.000 1.083 193 I CA 0.029 61.463 61.300 0.224 0.000 1.372 193 I CB 0.535 38.702 38.000 0.279 0.000 1.408 193 I HN 0.434 nan 8.210 nan 0.000 0.516 194 R N 5.988 126.605 120.500 0.194 0.000 2.075 194 R HA 0.049 4.479 4.340 0.151 0.000 0.232 194 R C 0.733 177.101 176.300 0.113 0.000 1.126 194 R CA 1.099 57.291 56.100 0.153 0.000 0.963 194 R CB 0.318 30.728 30.300 0.183 0.000 0.858 194 R HN 0.629 nan 8.270 nan 0.000 0.435 195 R N 0.154 120.752 120.500 0.164 0.000 2.604 195 R HA 0.105 4.536 4.340 0.151 0.000 0.270 195 R C -1.628 174.750 176.300 0.130 0.000 1.052 195 R CA -0.472 55.665 56.100 0.062 0.000 0.902 195 R CB 1.593 31.851 30.300 -0.071 0.000 1.233 195 R HN 0.035 nan 8.270 nan 0.000 0.455 196 E N 4.840 124.950 120.200 -0.151 0.000 1.802 196 E HA 0.081 4.521 4.350 0.151 0.000 0.265 196 E C -0.251 176.272 176.600 -0.129 0.000 1.168 196 E CA 0.013 56.059 56.400 -0.589 0.000 1.033 196 E CB 0.251 29.247 29.700 -1.173 0.000 1.095 196 E HN 0.476 nan 8.360 nan 0.000 0.436 197 W N 1.712 122.949 121.300 -0.105 0.000 4.502 197 W HA 0.179 4.930 4.660 0.151 0.000 0.167 197 W C -0.226 176.267 176.519 -0.044 0.000 3.423 197 W CA -0.375 56.945 57.345 -0.041 0.000 1.274 197 W CB -0.726 28.690 29.460 -0.073 0.000 2.073 197 W HN 0.044 nan 8.180 nan 0.000 0.398 198 Y N 1.064 121.106 120.300 -0.431 0.000 2.335 198 Y HA 0.151 4.791 4.550 0.150 0.000 0.348 198 Y C 0.168 176.001 175.900 -0.112 0.000 1.280 198 Y CA 0.032 57.915 58.100 -0.361 0.000 1.504 198 Y CB -0.115 37.991 38.460 -0.590 0.000 1.366 198 Y HN -0.117 nan 8.280 nan 0.000 0.621 199 Y N 0.912 121.418 120.300 0.343 0.000 2.530 199 Y HA 0.065 4.705 4.550 0.150 0.000 0.340 199 Y C 0.527 176.586 175.900 0.266 0.000 1.247 199 Y CA -0.158 58.159 58.100 0.362 0.000 1.727 199 Y CB -0.442 38.253 38.460 0.392 0.000 1.613 199 Y HN 0.435 nan 8.280 nan 0.000 0.464 200 E N 3.013 123.432 120.200 0.365 0.000 2.259 200 E HA 0.452 4.892 4.350 0.151 0.000 0.281 200 E C -0.742 176.021 176.600 0.272 0.000 1.027 200 E CA -0.582 55.999 56.400 0.301 0.000 0.838 200 E CB 0.875 30.846 29.700 0.452 0.000 1.066 200 E HN 0.437 nan 8.360 nan 0.000 0.401 201 V N 1.594 121.631 119.914 0.205 0.000 3.155 201 V HA 0.643 4.853 4.120 0.151 0.000 0.313 201 V C -0.461 175.709 176.094 0.127 0.000 1.162 201 V CA -0.981 61.419 62.300 0.167 0.000 1.048 201 V CB 1.690 33.601 31.823 0.146 0.000 1.092 201 V HN 0.610 nan 8.190 nan 0.000 0.447 202 I N 1.610 122.236 120.570 0.093 0.000 2.418 202 I HA 0.482 4.742 4.170 0.151 0.000 0.287 202 I C -0.736 175.395 176.117 0.023 0.000 1.008 202 I CA -0.431 60.918 61.300 0.081 0.000 1.104 202 I CB 1.827 39.882 38.000 0.093 0.000 1.264 202 I HN 0.513 nan 8.210 nan 0.000 0.438 203 I N 6.675 127.264 120.570 0.031 0.000 2.365 203 I HA 0.118 4.378 4.170 0.151 0.000 0.291 203 I C 1.119 177.276 176.117 0.067 0.000 1.004 203 I CA -0.209 61.078 61.300 -0.021 0.000 1.311 203 I CB 1.604 39.576 38.000 -0.047 0.000 1.401 203 I HN 0.489 nan 8.210 nan 0.000 0.491 204 V N 2.498 122.419 119.914 0.012 0.000 3.645 204 V HA 0.442 4.653 4.120 0.151 0.000 0.275 204 V C 0.683 176.805 176.094 0.045 0.000 1.356 204 V CA 0.107 62.440 62.300 0.055 0.000 1.051 204 V CB -0.109 31.717 31.823 0.005 0.000 0.828 204 V HN 0.785 nan 8.190 nan 0.000 0.441 205 R N -0.524 119.933 120.500 -0.071 0.000 2.604 205 R HA 0.718 5.148 4.340 0.151 0.000 0.261 205 R C -2.174 173.920 176.300 -0.344 0.000 1.080 205 R CA -0.381 55.600 56.100 -0.199 0.000 0.917 205 R CB 2.953 32.898 30.300 -0.592 0.000 1.252 205 R HN 0.127 nan 8.270 nan 0.000 0.456 206 V N 2.324 121.954 119.914 -0.474 0.000 2.638 206 V HA 0.424 4.634 4.120 0.151 0.000 0.306 206 V C -0.673 175.325 176.094 -0.159 0.000 1.052 206 V CA -0.805 61.254 62.300 -0.401 0.000 0.885 206 V CB 2.041 33.423 31.823 -0.734 0.000 0.999 206 V HN 0.726 nan 8.190 nan 0.000 0.424 207 E N 4.291 124.456 120.200 -0.057 0.000 2.212 207 E HA 0.727 5.167 4.350 0.151 0.000 0.268 207 E C -1.350 175.235 176.600 -0.024 0.000 0.902 207 E CA -0.705 55.684 56.400 -0.020 0.000 0.779 207 E CB 3.033 32.756 29.700 0.037 0.000 1.172 207 E HN 0.533 nan 8.360 nan 0.000 0.409 208 I N 2.495 123.057 120.570 -0.013 0.000 2.533 208 I HA 0.215 4.475 4.170 0.151 0.000 0.290 208 I C -0.019 176.111 176.117 0.023 0.000 1.056 208 I CA -0.651 60.651 61.300 0.003 0.000 1.057 208 I CB 1.633 39.623 38.000 -0.016 0.000 1.240 208 I HN 0.559 nan 8.210 nan 0.000 0.423 209 N N 4.468 123.198 118.700 0.050 0.000 2.741 209 N HA -0.187 4.643 4.740 0.151 0.000 0.250 209 N C 0.725 176.257 175.510 0.036 0.000 1.115 209 N CA 1.435 54.517 53.050 0.052 0.000 0.724 209 N CB -0.819 37.694 38.487 0.042 0.000 1.090 209 N HN 1.183 nan 8.380 nan 0.000 0.558 210 G N -1.658 107.163 108.800 0.035 0.000 2.162 210 G HA2 -0.313 3.737 3.960 0.151 0.000 0.260 210 G HA3 -0.313 3.737 3.960 0.151 0.000 0.260 210 G C -0.356 174.556 174.900 0.020 0.000 0.976 210 G CA 0.629 45.748 45.100 0.032 0.000 0.655 210 G HN 0.617 nan 8.290 nan 0.000 0.533 211 Q N 0.411 120.218 119.800 0.011 0.000 2.331 211 Q HA 0.350 4.780 4.340 0.151 0.000 0.267 211 Q C -1.165 174.830 176.000 -0.010 0.000 1.006 211 Q CA -0.883 54.920 55.803 -0.000 0.000 0.818 211 Q CB 2.002 30.739 28.738 -0.001 0.000 1.276 211 Q HN 0.276 nan 8.270 nan 0.000 0.450 212 D N 2.798 123.186 120.400 -0.020 0.000 2.417 212 D HA 0.014 4.744 4.640 0.151 0.000 0.250 212 D C 0.895 177.195 176.300 -0.000 0.000 1.166 212 D CA 0.177 54.159 54.000 -0.030 0.000 0.881 212 D CB 1.050 41.818 40.800 -0.053 0.000 1.164 212 D HN 0.590 nan 8.370 nan 0.000 0.467 213 L N 3.474 124.715 121.223 0.029 0.000 2.456 213 L HA -0.121 4.310 4.340 0.151 0.000 0.224 213 L C 1.440 178.352 176.870 0.070 0.000 1.148 213 L CA 0.549 55.430 54.840 0.068 0.000 0.825 213 L CB -0.376 41.770 42.059 0.144 0.000 0.937 213 L HN 0.588 nan 8.230 nan 0.000 0.450 214 K N -0.960 119.478 120.400 0.063 0.000 3.193 214 K HA -0.212 4.198 4.320 0.151 0.000 0.294 214 K C 0.123 176.717 176.600 -0.010 0.000 1.185 214 K CA 0.779 57.076 56.287 0.017 0.000 0.866 214 K CB -1.489 31.007 32.500 -0.005 0.000 1.227 214 K HN 0.351 nan 8.250 nan 0.000 0.467 215 M N 0.973 120.567 119.600 -0.010 0.000 2.255 215 M HA 0.077 4.647 4.480 0.151 0.000 0.336 215 M C 0.548 176.692 176.300 -0.261 0.000 1.135 215 M CA -0.452 54.751 55.300 -0.161 0.000 1.145 215 M CB 0.402 32.844 32.600 -0.262 0.000 1.473 215 M HN -0.027 nan 8.290 nan 0.000 0.462 216 D N 1.495 121.755 120.400 -0.233 0.000 2.581 216 D HA -0.067 4.663 4.640 0.151 0.000 0.238 216 D C 1.010 177.071 176.300 -0.398 0.000 1.145 216 D CA -0.132 53.733 54.000 -0.225 0.000 0.866 216 D CB 0.763 41.467 40.800 -0.160 0.000 1.151 216 D HN 0.793 nan 8.370 nan 0.000 0.500 217 c N 3.643 122.069 118.600 -0.290 0.000 2.437 217 c HA 0.034 4.694 4.570 0.151 0.000 0.283 217 c C 2.138 176.119 174.090 -0.181 0.000 1.424 217 c CA -0.170 55.977 56.329 -0.304 0.000 1.782 217 c CB -0.670 41.861 42.510 0.036 0.000 1.833 217 c HN 0.624 nan 8.230 nan 0.000 0.532 218 K N 0.981 121.317 120.400 -0.106 0.000 2.152 218 K HA -0.130 4.280 4.320 0.151 0.000 0.206 218 K C 2.139 178.730 176.600 -0.014 0.000 1.048 218 K CA 1.677 57.973 56.287 0.015 0.000 0.933 218 K CB -0.125 32.415 32.500 0.067 0.000 0.721 218 K HN 0.574 nan 8.250 nan 0.000 0.447 219 E N -0.050 120.030 120.200 -0.199 0.000 2.204 219 E HA -0.166 4.274 4.350 0.151 0.000 0.194 219 E C 1.777 178.374 176.600 -0.005 0.000 0.989 219 E CA 1.189 57.496 56.400 -0.155 0.000 0.824 219 E CB -0.186 29.355 29.700 -0.264 0.000 0.756 219 E HN 0.562 nan 8.360 nan 0.000 0.477 220 Y N 0.812 121.137 120.300 0.042 0.000 2.421 220 Y HA -0.038 4.603 4.550 0.150 0.000 0.292 220 Y C 1.371 177.294 175.900 0.039 0.000 1.136 220 Y CA 0.333 58.450 58.100 0.029 0.000 1.255 220 Y CB 0.170 38.633 38.460 0.004 0.000 0.991 220 Y HN 0.006 nan 8.280 nan 0.000 0.552 221 N N -0.890 117.930 118.700 0.200 0.000 2.416 221 N HA 0.001 4.831 4.740 0.151 0.000 0.267 221 N C -1.231 174.352 175.510 0.122 0.000 1.294 221 N CA -0.093 53.050 53.050 0.155 0.000 0.891 221 N CB 0.260 38.855 38.487 0.180 0.000 1.238 221 N HN 0.212 nan 8.380 nan 0.000 0.508 222 Y N 2.788 123.034 120.300 -0.090 0.000 2.404 222 Y HA 0.172 4.813 4.550 0.151 0.000 0.344 222 Y C 0.600 176.350 175.900 -0.249 0.000 0.970 222 Y CA -0.990 56.907 58.100 -0.338 0.000 1.180 222 Y CB 0.627 38.867 38.460 -0.366 0.000 1.138 222 Y HN 0.003 nan 8.280 nan 0.000 0.510 223 D N 3.752 123.677 120.400 -0.792 0.000 2.369 223 D HA 0.099 4.829 4.640 0.151 0.000 0.211 223 D C -0.482 175.818 176.300 -0.001 0.000 1.077 223 D CA 0.086 53.731 54.000 -0.591 0.000 0.842 223 D CB 0.084 40.578 40.800 -0.511 0.000 0.947 223 D HN 0.616 nan 8.370 nan 0.000 0.509 224 K N -2.078 118.301 120.400 -0.035 0.000 2.615 224 K HA 0.600 5.011 4.320 0.151 0.000 0.291 224 K C -1.540 175.059 176.600 -0.002 0.000 1.017 224 K CA -0.857 55.474 56.287 0.073 0.000 0.882 224 K CB 1.146 33.693 32.500 0.078 0.000 1.522 224 K HN -0.176 nan 8.250 nan 0.000 0.412 225 S N 0.950 116.672 115.700 0.036 0.000 2.532 225 S HA 0.667 5.227 4.470 0.151 0.000 0.299 225 S C -0.533 174.072 174.600 0.008 0.000 1.105 225 S CA -0.867 57.338 58.200 0.009 0.000 1.018 225 S CB 0.682 63.911 63.200 0.048 0.000 1.021 225 S HN 0.587 nan 8.310 nan 0.000 0.483 226 I N -0.889 119.664 120.570 -0.028 0.000 2.934 226 I HA 0.779 5.039 4.170 0.151 0.000 0.306 226 I C -1.310 174.868 176.117 0.101 0.000 1.110 226 I CA -1.285 60.028 61.300 0.023 0.000 1.019 226 I CB 1.862 39.779 38.000 -0.139 0.000 1.227 226 I HN 0.262 nan 8.210 nan 0.000 0.434 227 V N 2.984 123.027 119.914 0.216 0.000 2.350 227 V HA 0.394 4.604 4.120 0.151 0.000 0.276 227 V C -0.786 175.470 176.094 0.270 0.000 1.028 227 V CA 0.062 62.509 62.300 0.245 0.000 0.860 227 V CB 0.898 32.881 31.823 0.266 0.000 0.990 227 V HN 0.738 nan 8.190 nan 0.000 0.453 228 D N 3.073 123.582 120.400 0.181 0.000 2.358 228 D HA 0.184 4.915 4.640 0.151 0.000 0.253 228 D C 1.010 177.365 176.300 0.091 0.000 1.288 228 D CA -0.090 53.990 54.000 0.134 0.000 0.950 228 D CB 1.905 42.756 40.800 0.085 0.000 1.197 228 D HN 0.503 nan 8.370 nan 0.000 0.550 229 S N 1.143 116.880 115.700 0.062 0.000 2.515 229 S HA 0.039 4.600 4.470 0.151 0.000 0.231 229 S C 1.684 176.295 174.600 0.018 0.000 0.987 229 S CA 0.568 58.784 58.200 0.026 0.000 0.936 229 S CB 0.191 63.367 63.200 -0.040 0.000 0.766 229 S HN 0.360 nan 8.310 nan 0.000 0.528 230 G N 0.434 109.232 108.800 -0.003 0.000 3.141 230 G HA2 0.334 4.384 3.960 0.151 0.000 0.218 230 G HA3 0.334 4.384 3.960 0.151 0.000 0.218 230 G C -0.048 174.833 174.900 -0.032 0.000 1.170 230 G CA -0.134 44.935 45.100 -0.051 0.000 0.769 230 G HN 0.464 nan 8.290 nan 0.000 0.546 231 T N -0.167 114.396 114.554 0.015 0.000 2.812 231 T HA 0.351 4.791 4.350 0.151 0.000 0.282 231 T C 1.214 175.942 174.700 0.046 0.000 0.990 231 T CA -0.388 61.725 62.100 0.021 0.000 0.960 231 T CB 2.027 70.907 68.868 0.020 0.000 0.948 231 T HN -0.046 nan 8.240 nan 0.000 0.438 232 T N 2.991 117.572 114.554 0.045 0.000 2.701 232 T HA -0.022 4.418 4.350 0.151 0.000 0.263 232 T C 1.077 175.809 174.700 0.053 0.000 1.040 232 T CA 1.025 63.163 62.100 0.063 0.000 1.147 232 T CB -0.106 68.794 68.868 0.053 0.000 0.865 232 T HN 0.402 nan 8.240 nan 0.000 0.426 233 N N 1.261 119.976 118.700 0.026 0.000 2.483 233 N HA 0.334 5.164 4.740 0.151 0.000 0.269 233 N C -0.673 174.842 175.510 0.008 0.000 1.209 233 N CA -0.683 52.370 53.050 0.004 0.000 0.969 233 N CB 0.294 38.765 38.487 -0.027 0.000 1.173 233 N HN 0.099 nan 8.380 nan 0.000 0.475 234 L N 1.511 122.731 121.223 -0.005 0.000 2.477 234 L HA 0.162 4.593 4.340 0.151 0.000 0.272 234 L C -0.123 176.738 176.870 -0.014 0.000 1.157 234 L CA 0.433 55.269 54.840 -0.007 0.000 0.889 234 L CB -0.141 41.905 42.059 -0.022 0.000 1.158 234 L HN 0.378 nan 8.230 nan 0.000 0.473 235 R N 6.054 126.551 120.500 -0.006 0.000 2.445 235 R HA 0.692 5.122 4.340 0.151 0.000 0.308 235 R C -1.269 175.039 176.300 0.014 0.000 0.961 235 R CA -0.762 55.332 56.100 -0.010 0.000 0.862 235 R CB 1.419 31.695 30.300 -0.040 0.000 1.144 235 R HN 0.607 nan 8.270 nan 0.000 0.447 236 L N 3.727 124.987 121.223 0.062 0.000 2.362 236 L HA 0.518 4.948 4.340 0.151 0.000 0.271 236 L C -2.332 174.596 176.870 0.097 0.000 1.002 236 L CA -2.711 52.194 54.840 0.108 0.000 0.818 236 L CB 2.319 44.500 42.059 0.203 0.000 1.298 236 L HN 0.287 nan 8.230 nan 0.000 0.420 237 P HA -0.022 nan 4.420 nan 0.000 0.267 237 P C 0.291 177.680 177.300 0.147 0.000 1.201 237 P CA -0.137 63.020 63.100 0.096 0.000 0.775 237 P CB 0.717 32.503 31.700 0.143 0.000 0.854 238 K N 3.395 123.865 120.400 0.118 0.000 2.015 238 K HA -0.300 4.110 4.320 0.151 0.000 0.220 238 K C 1.838 178.546 176.600 0.179 0.000 1.055 238 K CA 2.303 58.672 56.287 0.136 0.000 0.951 238 K CB -0.322 32.233 32.500 0.091 0.000 0.725 238 K HN 0.258 nan 8.250 nan 0.000 0.449 239 K N 0.116 120.587 120.400 0.118 0.000 2.063 239 K HA -0.145 4.266 4.320 0.151 0.000 0.208 239 K C 1.912 178.573 176.600 0.102 0.000 1.048 239 K CA 1.743 58.078 56.287 0.080 0.000 0.928 239 K CB 0.021 32.531 32.500 0.017 0.000 0.713 239 K HN 0.109 nan 8.250 nan 0.000 0.442 240 V N 0.854 120.853 119.914 0.142 0.000 2.379 240 V HA -0.194 4.016 4.120 0.151 0.000 0.245 240 V C 2.002 178.182 176.094 0.143 0.000 1.044 240 V CA 1.689 64.086 62.300 0.162 0.000 1.036 240 V CB -0.632 31.324 31.823 0.221 0.000 0.664 240 V HN 0.335 nan 8.190 nan 0.000 0.453 241 F N 1.494 121.471 119.950 0.047 0.000 2.126 241 F HA -0.207 4.411 4.527 0.151 0.000 0.299 241 F C 2.344 178.167 175.800 0.038 0.000 1.096 241 F CA 2.194 60.220 58.000 0.043 0.000 1.255 241 F CB -0.188 38.840 39.000 0.047 0.000 0.997 241 F HN 0.206 nan 8.300 nan 0.000 0.479 242 E N 0.170 120.414 120.200 0.073 0.000 2.072 242 E HA -0.176 4.264 4.350 0.151 0.000 0.191 242 E C 2.393 178.914 176.600 -0.131 0.000 0.985 242 E CA 1.017 57.389 56.400 -0.047 0.000 0.801 242 E CB -0.457 29.285 29.700 0.070 0.000 0.750 242 E HN 0.501 nan 8.360 nan 0.000 0.452 243 A N 1.387 124.170 122.820 -0.063 0.000 1.933 243 A HA -0.128 4.283 4.320 0.151 0.000 0.218 243 A C 2.349 179.866 177.584 -0.112 0.000 1.175 243 A CA 1.728 53.727 52.037 -0.064 0.000 0.628 243 A CB -0.580 18.417 19.000 -0.005 0.000 0.814 243 A HN 0.297 nan 8.150 nan 0.000 0.444 244 A N -0.703 122.033 122.820 -0.140 0.000 1.897 244 A HA 0.065 4.475 4.320 0.151 0.000 0.215 244 A C 2.214 179.662 177.584 -0.226 0.000 1.181 244 A CA 1.608 53.550 52.037 -0.157 0.000 0.620 244 A CB -0.866 18.047 19.000 -0.145 0.000 0.821 244 A HN 0.361 nan 8.150 nan 0.000 0.443 245 V N 0.429 120.113 119.914 -0.383 0.000 2.343 245 V HA -0.271 3.939 4.120 0.151 0.000 0.247 245 V C 2.539 178.344 176.094 -0.482 0.000 1.051 245 V CA 2.382 64.392 62.300 -0.484 0.000 1.036 245 V CB -0.668 30.758 31.823 -0.662 0.000 0.654 245 V HN 0.711 nan 8.190 nan 0.000 0.451 246 K N 0.048 120.244 120.400 -0.341 0.000 2.063 246 K HA -0.231 4.179 4.320 0.151 0.000 0.208 246 K C 2.458 178.929 176.600 -0.215 0.000 1.048 246 K CA 1.944 58.072 56.287 -0.265 0.000 0.928 246 K CB -0.333 32.066 32.500 -0.168 0.000 0.713 246 K HN 0.414 nan 8.250 nan 0.000 0.442 247 S N 0.187 115.788 115.700 -0.165 0.000 2.387 247 S HA -0.047 4.514 4.470 0.151 0.000 0.226 247 S C 1.892 176.442 174.600 -0.084 0.000 1.026 247 S CA 0.967 59.107 58.200 -0.101 0.000 0.972 247 S CB -0.212 62.949 63.200 -0.066 0.000 0.814 247 S HN 0.370 nan 8.310 nan 0.000 0.477 248 I N 0.893 121.397 120.570 -0.110 0.000 2.353 248 I HA -0.107 4.153 4.170 0.151 0.000 0.248 248 I C 2.614 178.692 176.117 -0.064 0.000 1.119 248 I CA 0.957 62.261 61.300 0.008 0.000 1.417 248 I CB -0.270 37.802 38.000 0.120 0.000 1.078 248 I HN 0.251 nan 8.210 nan 0.000 0.421 249 K N 1.092 121.254 120.400 -0.396 0.000 2.009 249 K HA -0.206 4.205 4.320 0.151 0.000 0.210 249 K C 2.306 178.849 176.600 -0.095 0.000 1.049 249 K CA 1.753 57.809 56.287 -0.383 0.000 0.929 249 K CB -0.316 31.823 32.500 -0.602 0.000 0.714 249 K HN 0.304 nan 8.250 nan 0.000 0.440 250 A N 1.389 124.143 122.820 -0.110 0.000 1.883 250 A HA -0.197 4.214 4.320 0.151 0.000 0.217 250 A C 2.352 179.924 177.584 -0.019 0.000 1.186 250 A CA 2.155 54.161 52.037 -0.052 0.000 0.624 250 A CB -0.842 18.123 19.000 -0.058 0.000 0.822 250 A HN 0.396 nan 8.150 nan 0.000 0.444 251 A N -0.237 122.578 122.820 -0.009 0.000 2.019 251 A HA -0.011 4.400 4.320 0.151 0.000 0.219 251 A C 2.179 179.746 177.584 -0.028 0.000 1.164 251 A CA 2.118 54.155 52.037 0.000 0.000 0.644 251 A CB -0.595 18.428 19.000 0.039 0.000 0.805 251 A HN 1.121 nan 8.150 nan 0.000 0.449 252 S N -0.672 115.024 115.700 -0.007 0.000 2.593 252 S HA 0.083 4.643 4.470 0.151 0.000 0.236 252 S C 1.358 176.024 174.600 0.111 0.000 0.991 252 S CA 0.625 58.797 58.200 -0.046 0.000 0.963 252 S CB -0.370 62.740 63.200 -0.150 0.000 0.865 252 S HN 0.714 nan 8.310 nan 0.000 0.488 253 S N 1.144 116.896 115.700 0.085 0.000 2.493 253 S HA -0.142 4.419 4.470 0.151 0.000 0.243 253 S C 1.626 176.245 174.600 0.032 0.000 0.991 253 S CA 1.399 59.654 58.200 0.092 0.000 0.957 253 S CB -1.397 61.828 63.200 0.041 0.000 0.756 253 S HN 0.494 nan 8.310 nan 0.000 0.521 254 T N 2.084 116.633 114.554 -0.008 0.000 2.760 254 T HA -0.092 4.348 4.350 0.151 0.000 0.269 254 T C 0.734 175.393 174.700 -0.068 0.000 1.047 254 T CA 1.381 63.455 62.100 -0.042 0.000 1.139 254 T CB -0.215 68.613 68.868 -0.066 0.000 0.855 254 T HN 0.646 nan 8.240 nan 0.000 0.471 255 E N 0.284 120.424 120.200 -0.101 0.000 2.281 255 E HA 0.494 4.935 4.350 0.151 0.000 0.262 255 E C -0.590 175.761 176.600 -0.414 0.000 0.933 255 E CA -0.733 55.514 56.400 -0.254 0.000 0.809 255 E CB 2.079 31.593 29.700 -0.309 0.000 1.242 255 E HN 0.047 nan 8.360 nan 0.000 0.418 256 K N 1.339 121.433 120.400 -0.511 0.000 2.221 256 K HA 0.455 4.865 4.320 0.151 0.000 0.258 256 K C -1.467 174.732 176.600 -0.669 0.000 0.944 256 K CA -0.416 55.630 56.287 -0.401 0.000 0.823 256 K CB 0.754 33.149 32.500 -0.176 0.000 1.113 256 K HN 0.263 nan 8.250 nan 0.000 0.431 257 F N 3.446 123.361 119.950 -0.058 0.000 2.520 257 F HA 0.388 5.005 4.527 0.150 0.000 0.322 257 F C -1.651 174.079 175.800 -0.118 0.000 1.103 257 F CA -2.116 55.728 58.000 -0.259 0.000 0.926 257 F CB 1.123 39.810 39.000 -0.521 0.000 1.154 257 F HN 0.468 nan 8.300 nan 0.000 0.453 258 P HA -0.009 nan 4.420 nan 0.000 0.272 258 P C -0.973 176.416 177.300 0.148 0.000 1.243 258 P CA -0.269 62.863 63.100 0.054 0.000 0.803 258 P CB 0.352 32.065 31.700 0.021 0.000 0.974 259 D N -0.599 119.877 120.400 0.126 0.000 2.389 259 D HA 0.278 5.008 4.640 0.151 0.000 0.247 259 D C 1.168 177.561 176.300 0.155 0.000 1.128 259 D CA 0.128 54.219 54.000 0.151 0.000 0.884 259 D CB 0.061 40.927 40.800 0.109 0.000 1.194 259 D HN 0.704 nan 8.370 nan 0.000 0.441 260 G N 1.819 110.730 108.800 0.185 0.000 2.179 260 G HA2 -0.387 3.663 3.960 0.151 0.000 0.260 260 G HA3 -0.387 3.663 3.960 0.151 0.000 0.260 260 G C 0.488 175.471 174.900 0.139 0.000 0.977 260 G CA 0.336 45.529 45.100 0.156 0.000 0.641 260 G HN 0.524 nan 8.290 nan 0.000 0.533 261 F N 0.412 120.351 119.950 -0.019 0.000 2.102 261 F HA 0.132 4.749 4.527 0.151 0.000 0.298 261 F C 2.229 177.912 175.800 -0.196 0.000 1.105 261 F CA 2.147 60.040 58.000 -0.178 0.000 1.239 261 F CB -0.324 38.435 39.000 -0.401 0.000 0.991 261 F HN 0.251 nan 8.300 nan 0.000 0.474 262 W N 0.417 121.663 121.300 -0.091 0.000 2.825 262 W HA 0.060 4.811 4.660 0.151 0.000 0.243 262 W C 1.565 178.146 176.519 0.104 0.000 1.293 262 W CA 0.132 57.325 57.345 -0.253 0.000 1.403 262 W CB -0.279 29.093 29.460 -0.145 0.000 1.134 262 W HN 0.014 nan 8.180 nan 0.000 0.666 263 L N 0.166 121.551 121.223 0.270 0.000 2.592 263 L HA 0.286 4.716 4.340 0.151 0.000 0.227 263 L C 1.984 178.951 176.870 0.162 0.000 1.127 263 L CA 0.678 55.665 54.840 0.244 0.000 0.884 263 L CB -0.668 41.494 42.059 0.171 0.000 1.065 263 L HN 0.262 nan 8.230 nan 0.000 0.457 264 G N 0.280 109.142 108.800 0.102 0.000 2.184 264 G HA2 -0.328 3.723 3.960 0.151 0.000 0.264 264 G HA3 -0.328 3.723 3.960 0.151 0.000 0.264 264 G C 0.817 175.733 174.900 0.025 0.000 0.975 264 G CA 0.789 45.914 45.100 0.041 0.000 0.642 264 G HN 0.456 nan 8.290 nan 0.000 0.536 265 E N -0.225 120.002 120.200 0.045 0.000 2.008 265 E HA 0.045 4.485 4.350 0.151 0.000 0.191 265 E C 1.366 177.999 176.600 0.055 0.000 0.986 265 E CA 1.064 57.494 56.400 0.051 0.000 0.807 265 E CB -0.024 29.714 29.700 0.063 0.000 0.766 265 E HN 0.477 nan 8.360 nan 0.000 0.450 266 Q N 1.213 121.060 119.800 0.077 0.000 2.259 266 Q HA 0.266 4.696 4.340 0.151 0.000 0.249 266 Q C -0.728 175.372 176.000 0.166 0.000 0.914 266 Q CA -0.325 55.540 55.803 0.103 0.000 0.904 266 Q CB 0.931 29.738 28.738 0.114 0.000 1.213 266 Q HN 0.192 nan 8.270 nan 0.000 0.428 267 L N 0.887 122.187 121.223 0.129 0.000 2.416 267 L HA 0.849 5.279 4.340 0.151 0.000 0.262 267 L C -0.525 176.403 176.870 0.095 0.000 1.093 267 L CA -1.164 53.774 54.840 0.165 0.000 0.801 267 L CB 1.111 43.213 42.059 0.071 0.000 1.191 267 L HN 0.420 nan 8.230 nan 0.000 0.459 268 V N 0.696 120.633 119.914 0.039 0.000 2.735 268 V HA 0.646 4.856 4.120 0.151 0.000 0.310 268 V C -0.691 175.155 176.094 -0.413 0.000 1.061 268 V CA -0.302 61.817 62.300 -0.302 0.000 0.913 268 V CB 1.773 33.242 31.823 -0.589 0.000 1.005 268 V HN 1.072 nan 8.190 nan 0.000 0.428 269 c N 5.332 123.575 118.600 -0.595 0.000 2.707 269 c HA 0.760 5.421 4.570 0.151 0.000 0.313 269 c C -0.946 172.747 174.090 -0.661 0.000 1.209 269 c CA -0.996 55.058 56.329 -0.459 0.000 1.635 269 c CB 1.675 44.037 42.510 -0.248 0.000 2.206 269 c HN 0.903 nan 8.230 nan 0.000 0.485 270 W N 0.633 121.919 121.300 -0.023 0.000 2.950 270 W HA 0.417 5.167 4.660 0.150 0.000 0.340 270 W C -0.242 176.258 176.519 -0.032 0.000 1.139 270 W CA -0.471 56.856 57.345 -0.030 0.000 1.188 270 W CB 1.154 30.600 29.460 -0.024 0.000 1.426 270 W HN 0.733 nan 8.180 nan 0.000 0.531 271 Q N 1.779 121.696 119.800 0.196 0.000 2.283 271 Q HA 0.254 4.685 4.340 0.151 0.000 0.301 271 Q C 0.375 176.445 176.000 0.115 0.000 1.063 271 Q CA 0.191 56.059 55.803 0.107 0.000 0.952 271 Q CB 0.791 29.578 28.738 0.081 0.000 1.166 271 Q HN 0.452 nan 8.270 nan 0.000 0.381 272 A N 3.628 126.494 122.820 0.077 0.000 2.591 272 A HA 0.267 4.677 4.320 0.151 0.000 0.244 272 A C 1.275 178.909 177.584 0.083 0.000 1.031 272 A CA 0.877 52.960 52.037 0.076 0.000 0.767 272 A CB -0.749 18.280 19.000 0.047 0.000 0.942 272 A HN 1.465 nan 8.150 nan 0.000 0.514 273 G N 1.527 110.390 108.800 0.104 0.000 2.179 273 G HA2 -0.238 3.812 3.960 0.151 0.000 0.260 273 G HA3 -0.238 3.812 3.960 0.151 0.000 0.260 273 G C 0.807 175.750 174.900 0.072 0.000 0.977 273 G CA 1.249 46.408 45.100 0.098 0.000 0.641 273 G HN 2.238 nan 8.290 nan 0.000 0.533 274 T N -1.784 112.800 114.554 0.051 0.000 3.129 274 T HA 0.418 4.859 4.350 0.151 0.000 0.267 274 T C 0.811 175.393 174.700 -0.196 0.000 1.018 274 T CA 0.903 62.995 62.100 -0.014 0.000 0.903 274 T CB 0.360 69.248 68.868 0.033 0.000 1.067 274 T HN 0.369 nan 8.240 nan 0.000 0.549 275 T N 5.973 120.355 114.554 -0.287 0.000 2.822 275 T HA 0.156 4.597 4.350 0.151 0.000 0.288 275 T C -2.082 172.053 174.700 -0.942 0.000 0.991 275 T CA -0.529 61.055 62.100 -0.860 0.000 1.176 275 T CB 0.682 68.907 68.868 -1.072 0.000 0.951 275 T HN 0.242 nan 8.240 nan 0.000 0.526 276 P HA 0.094 nan 4.420 nan 0.000 0.225 276 P C 0.319 177.472 177.300 -0.246 0.000 1.768 276 P CA -0.270 62.514 63.100 -0.526 0.000 0.943 276 P CB -0.376 31.016 31.700 -0.513 0.000 1.936 277 W N 2.025 123.275 121.300 -0.083 0.000 2.308 277 W HA -0.283 4.466 4.660 0.150 0.000 0.301 277 W C 2.101 178.679 176.519 0.098 0.000 1.220 277 W CA 1.522 58.889 57.345 0.036 0.000 1.240 277 W CB -1.394 28.057 29.460 -0.015 0.000 1.142 277 W HN 0.311 nan 8.180 nan 0.000 0.521 278 N N 1.498 120.329 118.700 0.218 0.000 2.364 278 N HA -0.193 4.637 4.740 0.151 0.000 0.183 278 N C 1.437 176.967 175.510 0.034 0.000 1.022 278 N CA 1.806 54.908 53.050 0.086 0.000 0.883 278 N CB -0.958 37.494 38.487 -0.059 0.000 0.965 278 N HN 0.394 nan 8.380 nan 0.000 0.438 279 I N -4.320 116.225 120.570 -0.042 0.000 3.684 279 I HA 0.290 4.550 4.170 0.151 0.000 0.304 279 I C -0.621 175.375 176.117 -0.202 0.000 1.278 279 I CA -0.373 60.828 61.300 -0.165 0.000 1.272 279 I CB -0.189 37.634 38.000 -0.295 0.000 1.029 279 I HN -0.155 nan 8.210 nan 0.000 0.458 280 F N 4.275 124.316 119.950 0.152 0.000 2.415 280 F HA 0.557 5.175 4.527 0.151 0.000 0.348 280 F C -2.085 173.862 175.800 0.245 0.000 1.119 280 F CA -2.850 55.298 58.000 0.248 0.000 1.069 280 F CB 0.699 39.858 39.000 0.265 0.000 1.124 280 F HN -0.124 nan 8.300 nan 0.000 0.472 281 P HA 0.170 nan 4.420 nan 0.000 0.274 281 P C -0.631 176.879 177.300 0.349 0.000 1.231 281 P CA -0.282 62.995 63.100 0.294 0.000 0.790 281 P CB 1.397 33.221 31.700 0.207 0.000 0.951 282 V N 0.240 120.290 119.914 0.227 0.000 2.775 282 V HA 0.386 4.596 4.120 0.151 0.000 0.299 282 V C 0.257 176.448 176.094 0.161 0.000 1.062 282 V CA -0.455 61.971 62.300 0.211 0.000 1.063 282 V CB 0.027 31.926 31.823 0.127 0.000 0.994 282 V HN 0.284 nan 8.190 nan 0.000 0.483 283 I N 3.021 123.681 120.570 0.149 0.000 2.354 283 I HA 0.418 4.678 4.170 0.151 0.000 0.292 283 I C 0.219 176.329 176.117 -0.012 0.000 0.989 283 I CA -0.011 61.313 61.300 0.041 0.000 1.188 283 I CB 1.844 39.843 38.000 -0.002 0.000 1.342 283 I HN 0.687 nan 8.210 nan 0.000 0.457 284 S N 7.020 122.678 115.700 -0.070 0.000 2.433 284 S HA 0.593 5.153 4.470 0.151 0.000 0.310 284 S C -0.392 174.072 174.600 -0.226 0.000 1.097 284 S CA -0.589 57.501 58.200 -0.184 0.000 1.103 284 S CB 0.814 63.883 63.200 -0.218 0.000 0.992 284 S HN 0.334 nan 8.310 nan 0.000 0.469 285 L N 4.101 125.126 121.223 -0.331 0.000 2.287 285 L HA 0.486 4.917 4.340 0.151 0.000 0.287 285 L C -1.201 175.367 176.870 -0.504 0.000 1.022 285 L CA -0.789 53.846 54.840 -0.342 0.000 0.814 285 L CB 0.545 42.404 42.059 -0.334 0.000 1.217 285 L HN 0.587 nan 8.230 nan 0.000 0.420 286 Y N 3.926 123.942 120.300 -0.475 0.000 2.327 286 Y HA 0.476 5.117 4.550 0.151 0.000 0.336 286 Y C 0.121 175.705 175.900 -0.527 0.000 1.035 286 Y CA -0.338 57.444 58.100 -0.530 0.000 1.165 286 Y CB 1.063 39.259 38.460 -0.439 0.000 1.181 286 Y HN 0.381 nan 8.280 nan 0.000 0.494 287 L N 4.242 125.065 121.223 -0.665 0.000 2.325 287 L HA 0.458 4.888 4.340 0.151 0.000 0.278 287 L C 0.149 176.801 176.870 -0.363 0.000 1.023 287 L CA -1.070 53.414 54.840 -0.594 0.000 0.811 287 L CB 1.606 43.111 42.059 -0.923 0.000 1.249 287 L HN 0.643 nan 8.230 nan 0.000 0.431 288 M N 1.662 121.197 119.600 -0.109 0.000 2.261 288 M HA 0.115 4.685 4.480 0.151 0.000 0.350 288 M C 0.511 176.915 176.300 0.173 0.000 1.343 288 M CA 0.567 55.892 55.300 0.042 0.000 1.003 288 M CB 0.504 33.149 32.600 0.075 0.000 1.848 288 M HN 0.725 nan 8.290 nan 0.000 0.456 289 G N 3.409 112.361 108.800 0.254 0.000 2.606 289 G HA2 0.279 4.330 3.960 0.151 0.000 0.262 289 G HA3 0.279 4.330 3.960 0.151 0.000 0.262 289 G C -0.069 175.000 174.900 0.282 0.000 1.394 289 G CA -0.355 44.988 45.100 0.404 0.000 1.044 289 G HN 0.864 nan 8.290 nan 0.000 0.553 290 E N -1.636 118.722 120.200 0.262 0.000 2.364 290 E HA 0.121 4.562 4.350 0.151 0.000 0.196 290 E C 0.911 177.583 176.600 0.119 0.000 0.990 290 E CA 0.094 56.592 56.400 0.165 0.000 0.886 290 E CB 0.720 30.495 29.700 0.125 0.000 0.866 290 E HN 0.304 nan 8.360 nan 0.000 0.493 291 V N -1.593 118.402 119.914 0.135 0.000 3.103 291 V HA 0.395 4.606 4.120 0.151 0.000 0.318 291 V C 0.263 176.417 176.094 0.100 0.000 1.114 291 V CA -1.067 61.293 62.300 0.100 0.000 1.020 291 V CB 1.510 33.387 31.823 0.090 0.000 1.085 291 V HN -0.183 nan 8.190 nan 0.000 0.446 292 T N 2.954 117.554 114.554 0.076 0.000 2.866 292 T HA 0.102 4.542 4.350 0.151 0.000 0.293 292 T C 0.812 175.559 174.700 0.077 0.000 1.005 292 T CA 1.653 63.794 62.100 0.068 0.000 1.162 292 T CB -1.015 67.884 68.868 0.051 0.000 0.968 292 T HN 1.055 nan 8.240 nan 0.000 0.530 293 N N 0.481 119.227 118.700 0.076 0.000 2.708 293 N HA -0.189 4.642 4.740 0.151 0.000 0.251 293 N C -0.032 175.540 175.510 0.103 0.000 1.123 293 N CA 0.380 53.476 53.050 0.076 0.000 0.739 293 N CB -0.328 38.195 38.487 0.061 0.000 1.113 293 N HN 0.620 nan 8.380 nan 0.000 0.561 294 Q N 1.403 121.282 119.800 0.133 0.000 2.316 294 Q HA 0.501 4.931 4.340 0.151 0.000 0.264 294 Q C -0.634 175.501 176.000 0.224 0.000 0.987 294 Q CA -0.226 55.686 55.803 0.183 0.000 0.852 294 Q CB 1.780 30.640 28.738 0.204 0.000 1.287 294 Q HN 0.277 nan 8.270 nan 0.000 0.448 295 S N 2.860 118.712 115.700 0.254 0.000 2.745 295 S HA 0.896 5.456 4.470 0.151 0.000 0.306 295 S C -0.566 174.246 174.600 0.354 0.000 1.137 295 S CA -0.661 57.686 58.200 0.244 0.000 0.900 295 S CB 1.261 64.549 63.200 0.146 0.000 1.176 295 S HN 0.586 nan 8.310 nan 0.000 0.520 296 F N -1.527 118.447 119.950 0.041 0.000 2.685 296 F HA 0.855 5.472 4.527 0.150 0.000 0.315 296 F C -0.836 174.757 175.800 -0.344 0.000 1.126 296 F CA -1.362 56.538 58.000 -0.167 0.000 0.950 296 F CB 1.341 40.031 39.000 -0.517 0.000 1.360 296 F HN 0.924 nan 8.300 nan 0.000 0.469 297 R N 2.128 122.364 120.500 -0.440 0.000 2.750 297 R HA 0.833 5.264 4.340 0.151 0.000 0.281 297 R C -1.395 174.605 176.300 -0.499 0.000 0.972 297 R CA -0.910 54.675 56.100 -0.858 0.000 0.912 297 R CB 2.427 31.785 30.300 -1.571 0.000 1.187 297 R HN 0.981 nan 8.270 nan 0.000 0.464 298 I N -0.642 119.585 120.570 -0.571 0.000 2.460 298 I HA 0.526 4.786 4.170 0.151 0.000 0.298 298 I C -0.931 175.060 176.117 -0.211 0.000 0.989 298 I CA -0.743 60.311 61.300 -0.410 0.000 1.173 298 I CB 2.430 39.921 38.000 -0.848 0.000 1.338 298 I HN 0.511 nan 8.210 nan 0.000 0.456 299 T N 6.741 121.329 114.554 0.057 0.000 2.797 299 T HA 0.572 5.013 4.350 0.151 0.000 0.279 299 T C -0.229 174.591 174.700 0.201 0.000 0.991 299 T CA -0.363 61.776 62.100 0.065 0.000 0.979 299 T CB 1.409 70.297 68.868 0.034 0.000 0.943 299 T HN 0.333 nan 8.240 nan 0.000 0.444 300 I N 4.294 124.954 120.570 0.150 0.000 2.355 300 I HA 0.373 4.633 4.170 0.151 0.000 0.288 300 I C 0.182 176.400 176.117 0.167 0.000 0.999 300 I CA -0.800 60.609 61.300 0.183 0.000 1.163 300 I CB 0.940 39.061 38.000 0.202 0.000 1.316 300 I HN 0.488 nan 8.210 nan 0.000 0.454 301 L N 7.933 129.192 121.223 0.060 0.000 2.439 301 L HA 0.295 4.725 4.340 0.151 0.000 0.261 301 L C -0.894 175.860 176.870 -0.193 0.000 1.153 301 L CA -1.338 53.485 54.840 -0.029 0.000 0.808 301 L CB 0.645 42.624 42.059 -0.133 0.000 1.126 301 L HN 0.335 nan 8.230 nan 0.000 0.460 302 P HA -0.162 nan 4.420 nan 0.000 0.222 302 P C 0.901 177.814 177.300 -0.645 0.000 1.147 302 P CA 1.062 63.588 63.100 -0.957 0.000 0.790 302 P CB 0.263 31.764 31.700 -0.333 0.000 0.780 303 Q N -0.377 119.052 119.800 -0.618 0.000 2.364 303 Q HA -0.124 4.306 4.340 0.151 0.000 0.209 303 Q C 2.305 178.115 176.000 -0.317 0.000 0.977 303 Q CA 1.347 56.731 55.803 -0.698 0.000 0.885 303 Q CB -0.491 27.730 28.738 -0.862 0.000 0.941 303 Q HN 0.456 nan 8.270 nan 0.000 0.464 304 Q N -1.467 118.183 119.800 -0.250 0.000 2.226 304 Q HA -0.055 4.375 4.340 0.151 0.000 0.199 304 Q C 1.045 177.048 176.000 0.005 0.000 0.945 304 Q CA 0.937 56.692 55.803 -0.080 0.000 0.861 304 Q CB 0.189 28.923 28.738 -0.008 0.000 0.953 304 Q HN 0.664 nan 8.270 nan 0.000 0.490 305 Y N -1.333 118.964 120.300 -0.004 0.000 2.466 305 Y HA 0.377 5.018 4.550 0.150 0.000 0.272 305 Y C 0.030 175.920 175.900 -0.018 0.000 1.169 305 Y CA -0.276 57.803 58.100 -0.035 0.000 1.285 305 Y CB 0.011 38.437 38.460 -0.055 0.000 1.078 305 Y HN -0.172 nan 8.280 nan 0.000 0.523 306 L N 3.258 124.445 121.223 -0.060 0.000 2.283 306 L HA 0.433 4.863 4.340 0.151 0.000 0.281 306 L C 0.061 177.036 176.870 0.173 0.000 1.033 306 L CA -0.559 54.312 54.840 0.052 0.000 0.848 306 L CB 1.030 42.975 42.059 -0.190 0.000 1.226 306 L HN 0.128 nan 8.230 nan 0.000 0.429 307 R N 5.855 126.485 120.500 0.216 0.000 2.298 307 R HA 0.324 4.754 4.340 0.151 0.000 0.310 307 R C -2.316 174.183 176.300 0.332 0.000 1.068 307 R CA -1.418 54.816 56.100 0.223 0.000 0.957 307 R CB 1.014 31.393 30.300 0.133 0.000 1.003 307 R HN 0.227 nan 8.270 nan 0.000 0.454 308 P HA 0.008 nan 4.420 nan 0.000 0.271 308 P C -0.785 176.547 177.300 0.054 0.000 1.226 308 P CA -0.090 63.122 63.100 0.185 0.000 0.765 308 P CB 1.121 32.925 31.700 0.173 0.000 0.835 309 V N 0.684 120.582 119.914 -0.026 0.000 2.864 309 V HA 0.520 4.730 4.120 0.151 0.000 0.314 309 V C -0.046 176.010 176.094 -0.064 0.000 1.073 309 V CA -1.225 61.061 62.300 -0.023 0.000 0.956 309 V CB 1.976 33.801 31.823 0.003 0.000 1.023 309 V HN 0.382 nan 8.190 nan 0.000 0.435 310 E N 1.465 121.639 120.200 -0.043 0.000 2.360 310 E HA 0.189 4.630 4.350 0.151 0.000 0.269 310 E C -1.045 175.525 176.600 -0.051 0.000 1.022 310 E CA -0.339 56.032 56.400 -0.048 0.000 0.887 310 E CB 0.979 30.659 29.700 -0.033 0.000 0.990 310 E HN 0.778 nan 8.360 nan 0.000 0.426 311 D N 2.400 122.765 120.400 -0.058 0.000 2.336 311 D HA -0.002 4.729 4.640 0.151 0.000 0.249 311 D C 0.887 177.163 176.300 -0.040 0.000 1.213 311 D CA -0.415 53.551 54.000 -0.055 0.000 0.870 311 D CB 1.213 41.974 40.800 -0.064 0.000 1.076 311 D HN 0.286 nan 8.370 nan 0.000 0.483 312 V N 2.073 121.966 119.914 -0.033 0.000 3.383 312 V HA 0.186 4.397 4.120 0.151 0.000 0.272 312 V C 0.925 177.004 176.094 -0.025 0.000 1.181 312 V CA 0.634 62.919 62.300 -0.026 0.000 1.171 312 V CB -1.259 30.552 31.823 -0.020 0.000 0.800 312 V HN 0.491 nan 8.190 nan 0.000 0.515 313 A N 0.115 122.916 122.820 -0.031 0.000 2.252 313 A HA 0.527 4.937 4.320 0.151 0.000 0.305 313 A C 1.315 178.882 177.584 -0.028 0.000 1.097 313 A CA 0.401 52.420 52.037 -0.030 0.000 0.849 313 A CB 0.874 19.851 19.000 -0.038 0.000 1.142 313 A HN 0.280 nan 8.150 nan 0.000 0.499 314 T N 0.073 114.613 114.554 -0.024 0.000 3.113 314 T HA 0.017 4.458 4.350 0.151 0.000 0.263 314 T C 0.898 175.585 174.700 -0.021 0.000 1.143 314 T CA 1.095 63.182 62.100 -0.020 0.000 1.090 314 T CB -0.968 67.890 68.868 -0.017 0.000 0.922 314 T HN 0.984 nan 8.240 nan 0.000 0.521 315 S N 1.036 116.720 115.700 -0.027 0.000 2.601 315 S HA 0.379 4.939 4.470 0.151 0.000 0.271 315 S C -0.078 174.506 174.600 -0.027 0.000 1.305 315 S CA -0.803 57.380 58.200 -0.027 0.000 1.022 315 S CB 1.038 64.218 63.200 -0.035 0.000 0.940 315 S HN 0.240 nan 8.310 nan 0.000 0.525 316 Q N 2.163 121.951 119.800 -0.019 0.000 2.834 316 Q HA 0.376 4.806 4.340 0.151 0.000 0.271 316 Q C -1.095 174.898 176.000 -0.011 0.000 1.196 316 Q CA -0.173 55.620 55.803 -0.016 0.000 1.063 316 Q CB 0.384 29.118 28.738 -0.007 0.000 1.265 316 Q HN 0.683 nan 8.270 nan 0.000 0.526 317 D N 0.016 120.401 120.400 -0.024 0.000 2.588 317 D HA 0.327 5.057 4.640 0.151 0.000 0.268 317 D C -0.568 175.712 176.300 -0.034 0.000 1.176 317 D CA -0.418 53.575 54.000 -0.012 0.000 1.080 317 D CB 0.885 41.668 40.800 -0.027 0.000 1.186 317 D HN -0.028 nan 8.370 nan 0.000 0.619 318 D N 0.020 120.411 120.400 -0.015 0.000 2.280 318 D HA 0.348 5.078 4.640 0.151 0.000 0.236 318 D C -0.666 175.445 176.300 -0.315 0.000 1.082 318 D CA -0.157 53.760 54.000 -0.139 0.000 0.834 318 D CB 0.775 41.600 40.800 0.042 0.000 1.100 318 D HN 0.183 nan 8.370 nan 0.000 0.486 319 c N 2.564 120.849 118.600 -0.526 0.000 2.529 319 c HA 0.689 5.350 4.570 0.151 0.000 0.329 319 c C -0.667 173.024 174.090 -0.664 0.000 1.194 319 c CA -0.730 55.334 56.329 -0.442 0.000 1.779 319 c CB 0.272 42.656 42.510 -0.211 0.000 2.322 319 c HN 0.555 nan 8.230 nan 0.000 0.500 320 Y N -0.206 120.153 120.300 0.099 0.000 2.571 320 Y HA 0.521 5.161 4.550 0.151 0.000 0.341 320 Y C -0.089 175.924 175.900 0.188 0.000 1.076 320 Y CA -0.959 57.235 58.100 0.157 0.000 1.029 320 Y CB 1.296 39.887 38.460 0.218 0.000 1.308 320 Y HN 0.446 nan 8.280 nan 0.000 0.461 321 K N 1.294 121.877 120.400 0.305 0.000 2.207 321 K HA 0.375 4.785 4.320 0.151 0.000 0.255 321 K C -1.321 175.357 176.600 0.130 0.000 0.941 321 K CA -0.963 55.434 56.287 0.182 0.000 0.825 321 K CB 1.699 34.255 32.500 0.092 0.000 1.119 321 K HN 0.520 nan 8.250 nan 0.000 0.430 322 F N 2.146 121.869 119.950 -0.377 0.000 2.557 322 F HA 0.070 4.687 4.527 0.151 0.000 0.384 322 F C 0.523 176.268 175.800 -0.092 0.000 1.057 322 F CA -0.418 57.359 58.000 -0.372 0.000 1.169 322 F CB 0.285 38.766 39.000 -0.866 0.000 1.070 322 F HN 0.623 nan 8.300 nan 0.000 0.554 323 A N 7.956 130.623 122.820 -0.255 0.000 2.640 323 A HA 0.396 4.806 4.320 0.151 0.000 0.282 323 A C 0.109 177.506 177.584 -0.311 0.000 1.357 323 A CA -0.252 51.675 52.037 -0.184 0.000 0.946 323 A CB -1.043 17.942 19.000 -0.024 0.000 1.065 323 A HN 0.610 nan 8.150 nan 0.000 0.541 324 I N 0.510 120.670 120.570 -0.682 0.000 2.406 324 I HA 0.344 4.604 4.170 0.151 0.000 0.290 324 I C -0.418 175.663 176.117 -0.060 0.000 0.999 324 I CA -0.253 60.788 61.300 -0.431 0.000 1.124 324 I CB 2.184 39.786 38.000 -0.664 0.000 1.289 324 I HN 0.079 nan 8.210 nan 0.000 0.441 325 S N 4.530 120.248 115.700 0.031 0.000 2.566 325 S HA 0.385 4.946 4.470 0.151 0.000 0.298 325 S C -0.674 173.744 174.600 -0.303 0.000 1.083 325 S CA -0.693 57.466 58.200 -0.068 0.000 0.978 325 S CB 2.115 65.261 63.200 -0.089 0.000 1.073 325 S HN 0.617 nan 8.310 nan 0.000 0.491 326 Q N 1.154 120.451 119.800 -0.838 0.000 2.327 326 Q HA 0.489 4.920 4.340 0.151 0.000 0.254 326 Q C -0.611 175.190 176.000 -0.331 0.000 0.952 326 Q CA -0.106 55.183 55.803 -0.856 0.000 0.884 326 Q CB 0.833 28.930 28.738 -1.069 0.000 1.224 326 Q HN 0.628 nan 8.270 nan 0.000 0.422 327 S N 1.140 116.728 115.700 -0.187 0.000 2.568 327 S HA 0.427 4.987 4.470 0.151 0.000 0.293 327 S C -0.134 174.411 174.600 -0.090 0.000 1.089 327 S CA -0.211 57.918 58.200 -0.117 0.000 0.945 327 S CB 1.603 64.750 63.200 -0.089 0.000 1.077 327 S HN 0.713 nan 8.310 nan 0.000 0.485 328 S N 0.836 116.483 115.700 -0.088 0.000 2.578 328 S HA 0.163 4.723 4.470 0.151 0.000 0.231 328 S C 0.620 175.135 174.600 -0.142 0.000 0.994 328 S CA 0.332 58.481 58.200 -0.084 0.000 0.956 328 S CB -0.147 63.023 63.200 -0.051 0.000 0.870 328 S HN 0.906 nan 8.310 nan 0.000 0.494 329 T N -1.951 112.510 114.554 -0.154 0.000 3.339 329 T HA 0.634 5.075 4.350 0.151 0.000 0.292 329 T C 0.752 175.318 174.700 -0.224 0.000 1.012 329 T CA 0.022 62.010 62.100 -0.188 0.000 0.937 329 T CB 0.103 68.889 68.868 -0.137 0.000 1.164 329 T HN 1.285 nan 8.240 nan 0.000 0.509 330 G N 0.994 109.661 108.800 -0.222 0.000 2.592 330 G HA2 0.023 4.073 3.960 0.151 0.000 0.684 330 G HA3 0.023 4.073 3.960 0.151 0.000 0.684 330 G C -0.510 174.326 174.900 -0.107 0.000 1.291 330 G CA -0.671 44.318 45.100 -0.185 0.000 0.891 330 G HN 0.455 nan 8.290 nan 0.000 0.544 331 T N 0.020 114.538 114.554 -0.060 0.000 2.884 331 T HA 0.488 4.928 4.350 0.151 0.000 0.298 331 T C 0.360 175.026 174.700 -0.056 0.000 0.998 331 T CA 0.166 62.248 62.100 -0.029 0.000 1.124 331 T CB 1.309 70.182 68.868 0.008 0.000 0.931 331 T HN 1.133 nan 8.240 nan 0.000 0.531 332 V N 4.978 124.869 119.914 -0.039 0.000 2.376 332 V HA 0.312 4.522 4.120 0.151 0.000 0.287 332 V C -0.012 176.087 176.094 0.009 0.000 1.015 332 V CA -0.709 61.573 62.300 -0.029 0.000 0.834 332 V CB 1.400 33.199 31.823 -0.039 0.000 1.001 332 V HN 0.897 nan 8.190 nan 0.000 0.428 333 M N 4.653 124.276 119.600 0.037 0.000 2.497 333 M HA 0.371 4.942 4.480 0.151 0.000 0.336 333 M C 0.987 177.343 176.300 0.094 0.000 1.378 333 M CA 0.193 55.534 55.300 0.069 0.000 1.375 333 M CB 0.430 33.085 32.600 0.093 0.000 1.337 333 M HN 0.798 nan 8.290 nan 0.000 0.461 334 G N 0.989 109.835 108.800 0.076 0.000 2.509 334 G HA2 0.489 4.539 3.960 0.151 0.000 0.269 334 G HA3 0.489 4.539 3.960 0.151 0.000 0.269 334 G C 0.896 175.859 174.900 0.105 0.000 1.416 334 G CA -0.020 45.129 45.100 0.081 0.000 1.052 334 G HN 0.708 nan 8.290 nan 0.000 0.542 335 A N -1.110 121.774 122.820 0.106 0.000 1.948 335 A HA -0.069 4.341 4.320 0.151 0.000 0.220 335 A C 2.535 180.197 177.584 0.129 0.000 1.177 335 A CA 3.086 55.199 52.037 0.127 0.000 0.636 335 A CB -0.961 18.162 19.000 0.205 0.000 0.815 335 A HN 1.331 nan 8.150 nan 0.000 0.449 336 V N -2.598 117.386 119.914 0.117 0.000 2.809 336 V HA -0.098 4.113 4.120 0.151 0.000 0.256 336 V C 2.007 178.179 176.094 0.130 0.000 1.080 336 V CA 1.263 63.629 62.300 0.109 0.000 1.102 336 V CB -0.792 31.087 31.823 0.093 0.000 0.705 336 V HN 0.398 nan 8.190 nan 0.000 0.475 337 I N 0.156 120.821 120.570 0.158 0.000 2.235 337 I HA -0.087 4.174 4.170 0.151 0.000 0.241 337 I C 2.674 179.006 176.117 0.359 0.000 1.085 337 I CA 1.917 63.361 61.300 0.239 0.000 1.378 337 I CB -0.934 37.179 38.000 0.188 0.000 1.076 337 I HN 0.318 nan 8.210 nan 0.000 0.415 338 M N 0.130 119.897 119.600 0.278 0.000 2.279 338 M HA -0.193 4.377 4.480 0.151 0.000 0.264 338 M C 1.985 178.404 176.300 0.198 0.000 1.062 338 M CA 1.419 56.892 55.300 0.289 0.000 1.099 338 M CB -0.469 32.220 32.600 0.149 0.000 1.394 338 M HN 0.196 nan 8.290 nan 0.000 0.426 339 E N 0.186 120.446 120.200 0.100 0.000 2.209 339 E HA -0.158 4.283 4.350 0.151 0.000 0.196 339 E C 2.006 178.557 176.600 -0.083 0.000 0.993 339 E CA 1.056 57.468 56.400 0.020 0.000 0.819 339 E CB -0.256 29.470 29.700 0.044 0.000 0.745 339 E HN 0.638 nan 8.360 nan 0.000 0.477 340 G N -0.415 108.238 108.800 -0.245 0.000 2.598 340 G HA2 -0.057 3.994 3.960 0.151 0.000 0.215 340 G HA3 -0.057 3.994 3.960 0.151 0.000 0.215 340 G C 0.134 174.479 174.900 -0.926 0.000 1.131 340 G CA 0.275 44.911 45.100 -0.773 0.000 0.785 340 G HN 0.031 nan 8.290 nan 0.000 0.539 341 F N -2.859 117.166 119.950 0.125 0.000 2.626 341 F HA 0.446 5.063 4.527 0.150 0.000 0.311 341 F C -0.943 174.930 175.800 0.122 0.000 1.088 341 F CA -1.723 56.358 58.000 0.136 0.000 0.949 341 F CB 1.439 40.561 39.000 0.204 0.000 1.322 341 F HN -0.123 nan 8.300 nan 0.000 0.461 342 Y N 2.408 122.785 120.300 0.129 0.000 2.365 342 Y HA 0.624 5.264 4.550 0.150 0.000 0.340 342 Y C -0.881 174.890 175.900 -0.215 0.000 1.016 342 Y CA -1.279 56.798 58.100 -0.038 0.000 1.196 342 Y CB 0.742 39.167 38.460 -0.058 0.000 1.167 342 Y HN 0.298 nan 8.280 nan 0.000 0.509 343 V N 7.426 127.063 119.914 -0.461 0.000 2.409 343 V HA 0.367 4.577 4.120 0.151 0.000 0.291 343 V C -0.735 174.798 176.094 -0.934 0.000 1.020 343 V CA -1.008 60.800 62.300 -0.820 0.000 0.848 343 V CB 1.470 32.873 31.823 -0.700 0.000 0.990 343 V HN 0.528 nan 8.190 nan 0.000 0.430 344 V N 5.651 124.934 119.914 -1.051 0.000 2.347 344 V HA 0.430 4.641 4.120 0.151 0.000 0.280 344 V C -0.473 175.110 176.094 -0.851 0.000 1.021 344 V CA -0.319 61.490 62.300 -0.818 0.000 0.847 344 V CB 1.141 32.589 31.823 -0.626 0.000 0.990 344 V HN 0.714 nan 8.190 nan 0.000 0.444 345 F N 3.009 122.439 119.950 -0.868 0.000 2.384 345 F HA 0.294 4.912 4.527 0.152 0.000 0.359 345 F C 0.768 176.203 175.800 -0.608 0.000 1.143 345 F CA -0.411 57.018 58.000 -0.951 0.000 1.216 345 F CB 0.552 38.434 39.000 -1.862 0.000 1.512 345 F HN 0.426 nan 8.300 nan 0.000 0.573 346 D N 3.185 123.469 120.400 -0.193 0.000 2.563 346 D HA 0.123 4.853 4.640 0.151 0.000 0.222 346 D C 1.397 177.728 176.300 0.050 0.000 1.145 346 D CA 0.012 53.976 54.000 -0.060 0.000 1.001 346 D CB 0.237 41.010 40.800 -0.045 0.000 1.049 346 D HN 0.439 nan 8.370 nan 0.000 0.515 347 R N 1.423 121.992 120.500 0.115 0.000 2.105 347 R HA -0.123 4.307 4.340 0.151 0.000 0.239 347 R C 2.107 178.529 176.300 0.203 0.000 1.135 347 R CA 1.478 57.738 56.100 0.266 0.000 0.967 347 R CB -0.083 30.413 30.300 0.328 0.000 0.861 347 R HN 0.348 nan 8.270 nan 0.000 0.442 348 A N 1.164 124.072 122.820 0.146 0.000 1.940 348 A HA -0.161 4.250 4.320 0.151 0.000 0.219 348 A C 1.755 179.376 177.584 0.061 0.000 1.176 348 A CA 1.359 53.459 52.037 0.105 0.000 0.631 348 A CB -0.192 18.857 19.000 0.082 0.000 0.814 348 A HN 0.239 nan 8.150 nan 0.000 0.446 349 R N -1.374 119.144 120.500 0.029 0.000 2.509 349 R HA 0.199 4.629 4.340 0.151 0.000 0.300 349 R C -0.475 175.834 176.300 0.014 0.000 0.985 349 R CA -0.087 56.006 56.100 -0.011 0.000 1.092 349 R CB 0.221 30.464 30.300 -0.094 0.000 1.237 349 R HN 0.404 nan 8.270 nan 0.000 0.546 350 K N 1.576 122.022 120.400 0.076 0.000 3.148 350 K HA -0.237 4.173 4.320 0.151 0.000 0.267 350 K C -0.727 175.940 176.600 0.112 0.000 0.996 350 K CA 1.009 57.364 56.287 0.114 0.000 0.737 350 K CB -1.232 31.312 32.500 0.074 0.000 1.308 350 K HN 0.466 nan 8.250 nan 0.000 0.470 351 R N -0.770 119.791 120.500 0.103 0.000 2.739 351 R HA 0.685 5.115 4.340 0.151 0.000 0.271 351 R C -0.954 175.411 176.300 0.107 0.000 1.010 351 R CA -1.134 55.042 56.100 0.126 0.000 0.897 351 R CB 1.336 31.683 30.300 0.078 0.000 1.236 351 R HN 0.050 nan 8.270 nan 0.000 0.466 352 I N 1.193 121.824 120.570 0.102 0.000 2.406 352 I HA 0.456 4.716 4.170 0.151 0.000 0.290 352 I C 0.109 176.115 176.117 -0.185 0.000 0.999 352 I CA -0.873 60.306 61.300 -0.202 0.000 1.124 352 I CB 2.274 40.068 38.000 -0.345 0.000 1.289 352 I HN 0.873 nan 8.210 nan 0.000 0.441 353 G N 5.233 113.687 108.800 -0.577 0.000 2.389 353 G HA2 0.712 4.762 3.960 0.151 0.000 0.328 353 G HA3 0.712 4.762 3.960 0.151 0.000 0.328 353 G C -1.298 173.074 174.900 -0.881 0.000 1.133 353 G CA -0.234 44.272 45.100 -0.989 0.000 0.891 353 G HN 0.322 nan 8.290 nan 0.000 0.485 354 F N 0.485 120.092 119.950 -0.571 0.000 2.540 354 F HA 0.729 5.346 4.527 0.151 0.000 0.317 354 F C 0.444 176.086 175.800 -0.264 0.000 1.104 354 F CA -0.552 57.232 58.000 -0.361 0.000 0.913 354 F CB 2.666 41.494 39.000 -0.286 0.000 1.170 354 F HN 0.704 nan 8.300 nan 0.000 0.450 355 A N 1.630 124.483 122.820 0.054 0.000 2.556 355 A HA 0.761 5.171 4.320 0.151 0.000 0.294 355 A C -1.319 176.493 177.584 0.380 0.000 1.091 355 A CA -0.862 51.271 52.037 0.161 0.000 0.704 355 A CB 1.150 20.114 19.000 -0.060 0.000 1.300 355 A HN 0.454 nan 8.150 nan 0.000 0.406 356 V N 1.735 121.850 119.914 0.335 0.000 2.617 356 V HA 0.207 4.417 4.120 0.151 0.000 0.304 356 V C 1.218 177.406 176.094 0.155 0.000 1.040 356 V CA 0.597 63.018 62.300 0.202 0.000 1.149 356 V CB 1.039 32.866 31.823 0.008 0.000 0.914 356 V HN 0.941 nan 8.190 nan 0.000 0.487 357 S N 4.181 119.940 115.700 0.097 0.000 2.580 357 S HA 0.405 4.966 4.470 0.151 0.000 0.274 357 S C 1.360 176.018 174.600 0.095 0.000 1.329 357 S CA -0.120 58.148 58.200 0.113 0.000 1.036 357 S CB 1.392 64.643 63.200 0.085 0.000 0.919 357 S HN 0.994 nan 8.310 nan 0.000 0.515 358 A N 2.732 125.584 122.820 0.053 0.000 2.070 358 A HA -0.068 4.342 4.320 0.151 0.000 0.220 358 A C 1.784 179.425 177.584 0.096 0.000 1.159 358 A CA 1.444 53.509 52.037 0.047 0.000 0.656 358 A CB -1.190 17.791 19.000 -0.032 0.000 0.800 358 A HN 1.304 nan 8.150 nan 0.000 0.453 359 c N -0.160 118.487 118.600 0.078 0.000 2.469 359 c HA 0.468 5.128 4.570 0.151 0.000 0.298 359 c C 0.672 174.782 174.090 0.033 0.000 1.436 359 c CA -0.728 55.627 56.329 0.044 0.000 1.783 359 c CB -2.161 40.357 42.510 0.014 0.000 2.726 359 c HN 0.621 nan 8.230 nan 0.000 0.541 360 H N -0.026 119.016 119.070 -0.046 0.000 2.771 360 H HA 0.504 5.151 4.556 0.150 0.000 0.364 360 H C -0.308 174.996 175.328 -0.040 0.000 1.133 360 H CA -0.050 55.944 56.048 -0.089 0.000 1.423 360 H CB 0.543 30.233 29.762 -0.118 0.000 1.425 360 H HN 0.226 nan 8.280 nan 0.000 0.606 361 V N 3.717 123.493 119.914 -0.230 0.000 3.083 361 V HA 0.190 4.400 4.120 0.151 0.000 0.306 361 V C 0.628 176.548 176.094 -0.291 0.000 1.077 361 V CA -0.211 61.913 62.300 -0.295 0.000 1.073 361 V CB 0.924 32.578 31.823 -0.281 0.000 1.081 361 V HN 1.091 nan 8.190 nan 0.000 0.474 362 H N 0.598 119.449 119.070 -0.365 0.000 3.046 362 H HA 0.620 5.266 4.556 0.150 0.000 0.363 362 H C -1.770 173.392 175.328 -0.277 0.000 1.203 362 H CA -1.046 54.835 56.048 -0.278 0.000 1.169 362 H CB 2.175 31.775 29.762 -0.271 0.000 1.851 362 H HN 0.734 nan 8.280 nan 0.000 0.546 363 D N 0.196 120.487 120.400 -0.182 0.000 2.414 363 D HA 0.103 4.834 4.640 0.151 0.000 0.241 363 D C 1.049 177.302 176.300 -0.078 0.000 1.008 363 D CA -0.666 53.226 54.000 -0.180 0.000 1.001 363 D CB 1.311 42.001 40.800 -0.185 0.000 1.277 363 D HN 0.699 nan 8.370 nan 0.000 0.538 364 E N -0.488 119.564 120.200 -0.247 0.000 2.265 364 E HA -0.141 4.300 4.350 0.151 0.000 0.196 364 E C 0.890 177.218 176.600 -0.454 0.000 0.996 364 E CA 1.013 57.157 56.400 -0.426 0.000 0.832 364 E CB -0.489 28.780 29.700 -0.717 0.000 0.756 364 E HN 0.500 nan 8.360 nan 0.000 0.491 365 F N 0.593 120.563 119.950 0.034 0.000 2.500 365 F HA 0.311 4.928 4.527 0.150 0.000 0.285 365 F C 1.544 177.364 175.800 0.032 0.000 1.088 365 F CA -0.188 57.832 58.000 0.033 0.000 1.432 365 F CB 0.371 39.393 39.000 0.037 0.000 1.131 365 F HN -0.252 nan 8.300 nan 0.000 0.582 366 R N -0.804 119.811 120.500 0.192 0.000 2.939 366 R HA 0.660 5.090 4.340 0.151 0.000 0.254 366 R C -0.946 175.404 176.300 0.083 0.000 1.123 366 R CA -0.697 55.478 56.100 0.125 0.000 1.020 366 R CB 1.947 32.317 30.300 0.117 0.000 1.206 366 R HN -0.184 nan 8.270 nan 0.000 0.491 367 T N -0.426 114.175 114.554 0.078 0.000 3.012 367 T HA 0.495 4.935 4.350 0.151 0.000 0.330 367 T C -1.272 173.472 174.700 0.072 0.000 1.321 367 T CA -0.480 61.674 62.100 0.090 0.000 1.067 367 T CB 1.372 70.306 68.868 0.110 0.000 1.235 367 T HN 0.699 nan 8.240 nan 0.000 0.479 368 A N 2.510 125.369 122.820 0.064 0.000 2.531 368 A HA 0.645 5.055 4.320 0.151 0.000 0.236 368 A C 0.590 178.217 177.584 0.073 0.000 1.062 368 A CA 0.434 52.494 52.037 0.040 0.000 0.760 368 A CB -0.456 18.465 19.000 -0.131 0.000 0.995 368 A HN 1.501 nan 8.150 nan 0.000 0.501 369 A N 1.601 124.522 122.820 0.168 0.000 2.556 369 A HA 0.676 5.086 4.320 0.151 0.000 0.294 369 A C -1.035 176.688 177.584 0.233 0.000 1.091 369 A CA -0.465 51.667 52.037 0.157 0.000 0.704 369 A CB 1.550 20.597 19.000 0.079 0.000 1.300 369 A HN 1.333 nan 8.150 nan 0.000 0.406 370 V N 1.624 121.645 119.914 0.177 0.000 2.407 370 V HA 0.523 4.734 4.120 0.151 0.000 0.291 370 V C -0.490 175.560 176.094 -0.074 0.000 1.018 370 V CA -0.296 62.040 62.300 0.059 0.000 0.842 370 V CB 1.077 32.992 31.823 0.153 0.000 0.996 370 V HN 0.924 nan 8.190 nan 0.000 0.426 371 E N 2.656 122.720 120.200 -0.226 0.000 2.293 371 E HA 0.827 5.268 4.350 0.151 0.000 0.270 371 E C -0.040 176.248 176.600 -0.519 0.000 0.879 371 E CA -0.640 55.612 56.400 -0.248 0.000 0.756 371 E CB 2.866 32.569 29.700 0.004 0.000 1.208 371 E HN 0.873 nan 8.360 nan 0.000 0.428 372 G N 1.861 110.184 108.800 -0.794 0.000 2.495 372 G HA2 0.433 4.484 3.960 0.151 0.000 0.294 372 G HA3 0.433 4.484 3.960 0.151 0.000 0.294 372 G C -2.906 171.776 174.900 -0.364 0.000 1.397 372 G CA -0.812 43.726 45.100 -0.938 0.000 0.790 372 G HN 0.363 nan 8.290 nan 0.000 0.486 373 P HA 0.643 nan 4.420 nan 0.000 0.276 373 P C -1.280 175.833 177.300 -0.312 0.000 1.244 373 P CA -0.223 62.843 63.100 -0.056 0.000 0.801 373 P CB 1.081 32.887 31.700 0.176 0.000 1.006 374 F N -0.905 119.068 119.950 0.039 0.000 2.594 374 F HA 0.434 5.052 4.527 0.151 0.000 0.335 374 F C 0.217 176.058 175.800 0.068 0.000 1.058 374 F CA -0.961 57.080 58.000 0.068 0.000 0.981 374 F CB 1.525 40.606 39.000 0.135 0.000 1.289 374 F HN -0.058 nan 8.300 nan 0.000 0.490 375 V N 0.800 120.857 119.914 0.239 0.000 2.435 375 V HA 0.588 4.798 4.120 0.151 0.000 0.290 375 V C -0.661 175.491 176.094 0.097 0.000 1.030 375 V CA -0.390 61.993 62.300 0.137 0.000 0.881 375 V CB 1.640 33.516 31.823 0.088 0.000 0.983 375 V HN 0.787 nan 8.190 nan 0.000 0.445 376 T N 5.873 120.471 114.554 0.073 0.000 2.991 376 T HA 0.545 4.985 4.350 0.151 0.000 0.303 376 T C -0.534 174.186 174.700 0.034 0.000 1.015 376 T CA -0.464 61.654 62.100 0.029 0.000 1.007 376 T CB 1.258 70.133 68.868 0.012 0.000 1.034 376 T HN 0.322 nan 8.240 nan 0.000 0.446 377 L N 2.670 123.905 121.223 0.020 0.000 2.375 377 L HA 0.352 4.782 4.340 0.151 0.000 0.271 377 L C 0.243 177.125 176.870 0.019 0.000 1.107 377 L CA -0.456 54.397 54.840 0.021 0.000 0.806 377 L CB 0.334 42.401 42.059 0.013 0.000 1.146 377 L HN 0.761 nan 8.230 nan 0.000 0.447 378 D N 2.017 122.430 120.400 0.023 0.000 2.751 378 D HA -0.234 4.497 4.640 0.151 0.000 0.233 378 D C 1.184 177.501 176.300 0.028 0.000 1.149 378 D CA 0.725 54.738 54.000 0.021 0.000 0.682 378 D CB -0.600 40.208 40.800 0.013 0.000 1.068 378 D HN 0.626 nan 8.370 nan 0.000 0.429 379 M N -0.494 119.128 119.600 0.037 0.000 2.144 379 M HA -0.221 4.350 4.480 0.151 0.000 0.260 379 M C 2.110 178.440 176.300 0.049 0.000 1.067 379 M CA 1.702 57.029 55.300 0.044 0.000 1.095 379 M CB -0.169 32.464 32.600 0.056 0.000 1.365 379 M HN -0.039 nan 8.290 nan 0.000 0.406 380 E N 0.772 120.999 120.200 0.045 0.000 2.204 380 E HA -0.167 4.274 4.350 0.151 0.000 0.194 380 E C 1.230 177.854 176.600 0.041 0.000 0.989 380 E CA 1.092 57.520 56.400 0.046 0.000 0.824 380 E CB -0.100 29.622 29.700 0.037 0.000 0.756 380 E HN 0.359 nan 8.360 nan 0.000 0.477 381 D N -1.047 119.373 120.400 0.032 0.000 2.350 381 D HA -0.098 4.632 4.640 0.151 0.000 0.216 381 D C 1.254 177.578 176.300 0.040 0.000 0.968 381 D CA 0.489 54.505 54.000 0.026 0.000 0.894 381 D CB -0.241 40.568 40.800 0.014 0.000 0.909 381 D HN 0.297 nan 8.370 nan 0.000 0.520 382 c N 0.735 119.367 118.600 0.053 0.000 2.456 382 c HA 0.152 4.812 4.570 0.151 0.000 0.279 382 c C 1.659 175.815 174.090 0.110 0.000 1.427 382 c CA -0.230 56.142 56.329 0.073 0.000 1.778 382 c CB -1.101 41.459 42.510 0.083 0.000 1.842 382 c HN 0.222 nan 8.230 nan 0.000 0.531 383 G N -0.674 108.188 108.800 0.103 0.000 2.378 383 G HA2 0.338 4.388 3.960 0.151 0.000 0.255 383 G HA3 0.338 4.388 3.960 0.151 0.000 0.255 383 G C -0.774 174.219 174.900 0.155 0.000 1.270 383 G CA 0.040 45.220 45.100 0.134 0.000 0.876 383 G HN 0.452 nan 8.290 nan 0.000 0.521 384 Y N 3.220 123.578 120.300 0.096 0.000 2.319 384 Y HA 0.352 4.992 4.550 0.151 0.000 0.328 384 Y C 0.313 176.268 175.900 0.091 0.000 1.133 384 Y CA -0.558 57.608 58.100 0.109 0.000 1.265 384 Y CB 0.728 39.289 38.460 0.168 0.000 1.218 384 Y HN 0.499 nan 8.280 nan 0.000 0.508 385 N N 0.000 118.248 118.700 -0.754 0.000 1.763 385 N HA 0.000 4.830 4.740 0.151 0.000 0.220 385 N CA 0.000 52.695 53.050 -0.592 0.000 0.885 385 N CB 0.000 38.317 38.487 -0.284 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667