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 2f3f_1_A 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 XXXXXXXXXX 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 0.000 176.653 176.600 0.089 0.000 1.382 1 E CA 0.000 56.441 56.400 0.069 0.000 0.976 1 E CB 0.000 29.745 29.700 0.074 0.000 0.812 2 M N 1.230 120.875 119.600 0.075 0.000 2.509 2 M HA 0.145 4.631 4.480 0.011 0.000 0.250 2 M C 0.616 176.949 176.300 0.054 0.000 1.132 2 M CA 0.354 55.704 55.300 0.083 0.000 1.080 2 M CB 0.810 33.466 32.600 0.093 0.000 1.408 2 M HN -0.181 nan 8.290 nan 0.000 0.484 3 V N 2.404 122.340 119.914 0.036 0.000 2.673 3 V HA -0.114 4.012 4.120 0.011 0.000 0.303 3 V C 0.667 176.755 176.094 -0.010 0.000 1.046 3 V CA 0.916 63.226 62.300 0.017 0.000 1.126 3 V CB 0.397 32.222 31.823 0.003 0.000 0.934 3 V HN 0.594 nan 8.190 nan 0.000 0.487 4 D N 2.860 123.252 120.400 -0.014 0.000 3.041 4 D HA -0.187 4.459 4.640 0.011 0.000 0.220 4 D C 0.947 177.201 176.300 -0.076 0.000 1.157 4 D CA 1.110 55.086 54.000 -0.041 0.000 0.876 4 D CB -0.860 39.908 40.800 -0.052 0.000 1.107 4 D HN 0.878 nan 8.370 nan 0.000 0.422 5 N N 0.199 118.868 118.700 -0.050 0.000 2.449 5 N HA 0.019 4.766 4.740 0.011 0.000 0.191 5 N C 0.258 175.736 175.510 -0.054 0.000 1.161 5 N CA 0.239 53.252 53.050 -0.062 0.000 0.863 5 N CB -0.035 38.473 38.487 0.036 0.000 0.980 5 N HN 0.410 nan 8.380 nan 0.000 0.458 6 L N 0.209 121.392 121.223 -0.066 0.000 2.346 6 L HA 0.534 4.880 4.340 0.011 0.000 0.276 6 L C 0.156 176.927 176.870 -0.166 0.000 1.006 6 L CA -0.894 53.888 54.840 -0.097 0.000 0.817 6 L CB 1.743 43.792 42.059 -0.017 0.000 1.272 6 L HN -0.097 nan 8.230 nan 0.000 0.421 7 R N 0.466 120.699 120.500 -0.446 0.000 2.923 7 R HA 0.893 5.239 4.340 0.011 0.000 0.252 7 R C -0.211 175.731 176.300 -0.597 0.000 1.130 7 R CA 0.011 55.803 56.100 -0.513 0.000 1.043 7 R CB 1.888 31.817 30.300 -0.619 0.000 1.205 7 R HN 0.842 nan 8.270 nan 0.000 0.495 8 G N 0.540 109.125 108.800 -0.358 0.000 2.498 8 G HA2 -0.101 3.865 3.960 0.011 0.000 0.651 8 G HA3 -0.101 3.865 3.960 0.011 0.000 0.651 8 G C -1.345 173.226 174.900 -0.548 0.000 1.284 8 G CA -0.848 44.068 45.100 -0.307 0.000 0.950 8 G HN 0.406 nan 8.290 nan 0.000 0.511 9 K N -0.898 119.164 120.400 -0.563 0.000 2.346 9 K HA 0.706 5.032 4.320 0.011 0.000 0.238 9 K C 1.429 177.682 176.600 -0.577 0.000 1.039 9 K CA -0.155 55.833 56.287 -0.499 0.000 0.861 9 K CB 1.861 34.259 32.500 -0.170 0.000 1.278 9 K HN 0.498 nan 8.250 nan 0.000 0.460 10 S N 0.231 115.826 115.700 -0.175 0.000 2.353 10 S HA -0.133 4.344 4.470 0.011 0.000 0.222 10 S C 1.680 176.291 174.600 0.018 0.000 1.035 10 S CA 2.114 60.352 58.200 0.064 0.000 1.025 10 S CB -0.503 62.775 63.200 0.130 0.000 0.902 10 S HN 0.800 nan 8.310 nan 0.000 0.440 11 G N -0.844 107.958 108.800 0.002 0.000 2.744 11 G HA2 0.001 3.968 3.960 0.011 0.000 0.211 11 G HA3 0.001 3.968 3.960 0.011 0.000 0.211 11 G C 1.311 176.224 174.900 0.020 0.000 1.143 11 G CA 0.526 45.638 45.100 0.020 0.000 0.788 11 G HN 0.533 nan 8.290 nan 0.000 0.534 12 Q N -0.597 119.203 119.800 -0.001 0.000 2.280 12 Q HA 0.418 4.764 4.340 0.011 0.000 0.228 12 Q C 0.759 176.865 176.000 0.177 0.000 0.857 12 Q CA 0.730 56.577 55.803 0.074 0.000 0.939 12 Q CB 0.869 29.635 28.738 0.047 0.000 1.114 12 Q HN 0.517 nan 8.270 nan 0.000 0.514 13 G N -0.314 108.495 108.800 0.015 0.000 2.712 13 G HA2 -0.210 3.757 3.960 0.011 0.000 0.686 13 G HA3 -0.210 3.757 3.960 0.011 0.000 0.686 13 G C -1.357 173.477 174.900 -0.109 0.000 1.181 13 G CA -0.732 44.356 45.100 -0.019 0.000 0.762 13 G HN 0.080 nan 8.290 nan 0.000 0.641 14 Y N 0.508 120.777 120.300 -0.051 0.000 2.342 14 Y HA 0.663 5.219 4.550 0.011 0.000 0.334 14 Y C 0.760 176.611 175.900 -0.081 0.000 1.067 14 Y CA -0.138 57.914 58.100 -0.080 0.000 1.128 14 Y CB 1.614 40.015 38.460 -0.097 0.000 1.200 14 Y HN 0.783 nan 8.280 nan 0.000 0.464 15 Y N 0.447 120.771 120.300 0.041 0.000 2.545 15 Y HA 0.823 5.380 4.550 0.011 0.000 0.348 15 Y C -1.610 174.305 175.900 0.025 0.000 1.002 15 Y CA -1.670 56.419 58.100 -0.018 0.000 1.039 15 Y CB 0.974 39.451 38.460 0.028 0.000 1.271 15 Y HN 0.429 nan 8.280 nan 0.000 0.467 16 V N 1.679 121.695 119.914 0.169 0.000 2.960 16 V HA 0.434 4.561 4.120 0.011 0.000 0.315 16 V C -0.855 175.344 176.094 0.175 0.000 1.087 16 V CA -0.881 61.481 62.300 0.104 0.000 0.982 16 V CB 1.886 33.714 31.823 0.010 0.000 1.039 16 V HN 0.990 nan 8.190 nan 0.000 0.437 17 E N 4.704 125.005 120.200 0.168 0.000 2.259 17 E HA 0.526 4.882 4.350 0.011 0.000 0.281 17 E C -0.921 175.725 176.600 0.077 0.000 1.027 17 E CA -0.344 56.151 56.400 0.159 0.000 0.838 17 E CB 1.017 30.836 29.700 0.200 0.000 1.066 17 E HN 0.681 nan 8.360 nan 0.000 0.401 18 M N 1.945 121.577 119.600 0.054 0.000 2.631 18 M HA 0.348 4.835 4.480 0.011 0.000 0.288 18 M C -0.689 175.629 176.300 0.030 0.000 1.260 18 M CA -0.964 54.343 55.300 0.010 0.000 0.842 18 M CB 2.501 35.078 32.600 -0.038 0.000 1.743 18 M HN 0.532 nan 8.290 nan 0.000 0.461 19 T N -0.352 114.216 114.554 0.024 0.000 2.876 19 T HA 0.818 5.175 4.350 0.011 0.000 0.289 19 T C -0.669 174.055 174.700 0.040 0.000 1.014 19 T CA -0.797 61.322 62.100 0.032 0.000 0.986 19 T CB 1.499 70.384 68.868 0.028 0.000 1.021 19 T HN 0.675 nan 8.240 nan 0.000 0.458 20 V N -0.936 118.991 119.914 0.023 0.000 2.823 20 V HA 1.013 5.139 4.120 0.011 0.000 0.312 20 V C 0.497 176.644 176.094 0.087 0.000 1.072 20 V CA 0.029 62.333 62.300 0.007 0.000 0.937 20 V CB 0.667 32.356 31.823 -0.224 0.000 1.013 20 V HN 2.006 nan 8.190 nan 0.000 0.430 21 G N 2.669 111.553 108.800 0.139 0.000 2.756 21 G HA2 0.144 4.110 3.960 0.011 0.000 0.678 21 G HA3 0.144 4.110 3.960 0.011 0.000 0.678 21 G C -0.443 174.535 174.900 0.129 0.000 1.349 21 G CA -0.306 44.912 45.100 0.196 0.000 0.847 21 G HN 1.831 nan 8.290 nan 0.000 0.548 22 S N 2.289 118.060 115.700 0.119 0.000 2.707 22 S HA 0.721 5.197 4.470 0.011 0.000 0.303 22 S C -2.285 172.355 174.600 0.067 0.000 1.132 22 S CA -0.686 57.562 58.200 0.081 0.000 1.046 22 S CB 2.763 66.006 63.200 0.072 0.000 1.004 22 S HN 0.812 nan 8.310 nan 0.000 0.483 23 P HA 0.302 nan 4.420 nan 0.000 0.272 23 P C -2.905 174.427 177.300 0.054 0.000 1.230 23 P CA -1.688 61.438 63.100 0.044 0.000 0.788 23 P CB -0.805 30.913 31.700 0.029 0.000 0.949 24 P HA 0.075 nan 4.420 nan 0.000 0.261 24 P C -0.466 176.862 177.300 0.048 0.000 1.183 24 P CA 0.697 63.827 63.100 0.050 0.000 0.761 24 P CB 0.118 31.838 31.700 0.034 0.000 0.785 25 Q N 1.490 121.328 119.800 0.063 0.000 2.307 25 Q HA 0.341 4.688 4.340 0.011 0.000 0.262 25 Q C -0.285 175.741 176.000 0.042 0.000 0.961 25 Q CA -0.487 55.350 55.803 0.057 0.000 0.882 25 Q CB 1.196 29.996 28.738 0.102 0.000 1.264 25 Q HN 0.332 nan 8.270 nan 0.000 0.446 26 T N 3.828 118.401 114.554 0.032 0.000 2.780 26 T HA 0.500 4.856 4.350 0.011 0.000 0.294 26 T C -0.333 174.388 174.700 0.036 0.000 0.949 26 T CA -0.223 61.897 62.100 0.035 0.000 1.074 26 T CB 0.200 69.089 68.868 0.035 0.000 0.910 26 T HN 0.314 nan 8.240 nan 0.000 0.501 27 L N 3.444 124.695 121.223 0.047 0.000 2.422 27 L HA 0.494 4.841 4.340 0.011 0.000 0.264 27 L C -0.339 176.578 176.870 0.077 0.000 0.984 27 L CA -1.272 53.598 54.840 0.050 0.000 0.819 27 L CB 2.031 44.118 42.059 0.047 0.000 1.330 27 L HN 0.428 nan 8.230 nan 0.000 0.410 28 N N 3.113 121.851 118.700 0.063 0.000 2.444 28 N HA 0.443 5.189 4.740 0.011 0.000 0.271 28 N C -0.894 174.701 175.510 0.142 0.000 1.069 28 N CA -0.251 52.857 53.050 0.097 0.000 0.965 28 N CB 1.542 39.944 38.487 -0.141 0.000 1.092 28 N HN 0.309 nan 8.380 nan 0.000 0.476 29 I N 2.705 123.379 120.570 0.173 0.000 2.406 29 I HA 0.225 4.401 4.170 0.011 0.000 0.290 29 I C 0.186 176.309 176.117 0.011 0.000 0.999 29 I CA -0.960 60.409 61.300 0.116 0.000 1.124 29 I CB 1.361 39.420 38.000 0.097 0.000 1.289 29 I HN 0.273 nan 8.210 nan 0.000 0.441 30 L N 8.375 129.460 121.223 -0.231 0.000 2.499 30 L HA 0.155 4.502 4.340 0.011 0.000 0.273 30 L C 0.130 176.841 176.870 -0.266 0.000 1.195 30 L CA 0.191 54.737 54.840 -0.490 0.000 0.882 30 L CB 0.787 42.142 42.059 -1.174 0.000 1.133 30 L HN 0.440 nan 8.230 nan 0.000 0.483 31 V N 1.863 121.660 119.914 -0.194 0.000 2.383 31 V HA 0.569 4.696 4.120 0.011 0.000 0.275 31 V C -0.638 175.353 176.094 -0.173 0.000 1.036 31 V CA -0.526 61.665 62.300 -0.181 0.000 0.889 31 V CB 1.248 32.971 31.823 -0.167 0.000 0.985 31 V HN 0.864 nan 8.190 nan 0.000 0.459 32 D N 3.517 123.819 120.400 -0.163 0.000 2.402 32 D HA 0.350 4.997 4.640 0.011 0.000 0.252 32 D C 0.979 177.240 176.300 -0.065 0.000 1.294 32 D CA 0.254 54.191 54.000 -0.105 0.000 0.948 32 D CB 1.983 42.728 40.800 -0.092 0.000 1.202 32 D HN 0.807 nan 8.370 nan 0.000 0.561 33 T N -0.135 114.388 114.554 -0.052 0.000 3.148 33 T HA 0.162 4.518 4.350 0.011 0.000 0.253 33 T C 1.534 176.358 174.700 0.208 0.000 1.134 33 T CA 0.285 62.410 62.100 0.040 0.000 1.051 33 T CB 0.246 69.040 68.868 -0.124 0.000 0.959 33 T HN 0.307 nan 8.240 nan 0.000 0.525 34 G N 0.917 109.810 108.800 0.154 0.000 3.189 34 G HA2 0.439 4.406 3.960 0.011 0.000 0.225 34 G HA3 0.439 4.406 3.960 0.011 0.000 0.225 34 G C 0.311 175.330 174.900 0.197 0.000 1.159 34 G CA 0.125 45.366 45.100 0.234 0.000 0.763 34 G HN 0.775 nan 8.290 nan 0.000 0.549 35 S N -2.110 113.660 115.700 0.116 0.000 2.688 35 S HA 0.636 5.112 4.470 0.011 0.000 0.275 35 S C -0.101 174.532 174.600 0.056 0.000 1.175 35 S CA -0.222 58.033 58.200 0.092 0.000 0.818 35 S CB 1.689 65.070 63.200 0.302 0.000 1.157 35 S HN -0.051 nan 8.310 nan 0.000 0.482 36 S N 0.055 115.794 115.700 0.064 0.000 2.900 36 S HA 0.383 4.860 4.470 0.011 0.000 0.253 36 S C -0.598 174.088 174.600 0.143 0.000 1.029 36 S CA -0.450 57.791 58.200 0.068 0.000 1.096 36 S CB -0.360 62.852 63.200 0.020 0.000 1.067 36 S HN 0.674 nan 8.310 nan 0.000 0.610 37 N N 1.332 120.156 118.700 0.206 0.000 2.400 37 N HA 0.450 5.196 4.740 0.011 0.000 0.288 37 N C -1.312 174.413 175.510 0.359 0.000 1.024 37 N CA -0.415 52.807 53.050 0.288 0.000 0.894 37 N CB 1.068 39.763 38.487 0.348 0.000 1.173 37 N HN 0.287 nan 8.380 nan 0.000 0.487 38 F N 2.374 122.407 119.950 0.139 0.000 2.404 38 F HA 0.650 5.183 4.527 0.011 0.000 0.358 38 F C -0.343 175.465 175.800 0.013 0.000 1.120 38 F CA -0.643 57.390 58.000 0.055 0.000 1.144 38 F CB 0.394 39.422 39.000 0.046 0.000 1.133 38 F HN 0.444 nan 8.300 nan 0.000 0.495 39 A N 5.814 128.499 122.820 -0.226 0.000 2.486 39 A HA 0.716 5.042 4.320 0.011 0.000 0.300 39 A C -1.520 175.787 177.584 -0.463 0.000 1.048 39 A CA -0.552 51.174 52.037 -0.519 0.000 0.696 39 A CB 1.694 20.170 19.000 -0.874 0.000 1.278 39 A HN 0.948 nan 8.150 nan 0.000 0.405 40 V N -0.389 119.271 119.914 -0.424 0.000 2.841 40 V HA 0.901 5.028 4.120 0.011 0.000 0.310 40 V C 0.420 176.509 176.094 -0.010 0.000 1.090 40 V CA -0.252 61.950 62.300 -0.164 0.000 0.930 40 V CB 1.207 32.886 31.823 -0.240 0.000 1.014 40 V HN 1.825 nan 8.190 nan 0.000 0.425 41 G N 2.174 111.078 108.800 0.173 0.000 2.225 41 G HA2 0.467 4.434 3.960 0.011 0.000 0.245 41 G HA3 0.467 4.434 3.960 0.011 0.000 0.245 41 G C 0.594 175.551 174.900 0.095 0.000 1.249 41 G CA 0.267 45.445 45.100 0.130 0.000 0.919 41 G HN 1.984 nan 8.290 nan 0.000 0.486 42 A N 1.647 124.464 122.820 -0.004 0.000 2.609 42 A HA 0.789 5.115 4.320 0.011 0.000 0.286 42 A C 0.748 178.141 177.584 -0.317 0.000 1.138 42 A CA 0.765 52.798 52.037 -0.007 0.000 0.960 42 A CB 0.180 19.184 19.000 0.007 0.000 1.208 42 A HN 1.917 nan 8.150 nan 0.000 0.541 43 A N -0.063 122.353 122.820 -0.673 0.000 2.604 43 A HA 0.743 5.070 4.320 0.011 0.000 0.295 43 A C -3.304 173.685 177.584 -0.991 0.000 1.067 43 A CA -1.381 50.139 52.037 -0.862 0.000 0.683 43 A CB 0.511 19.314 19.000 -0.328 0.000 1.281 43 A HN 0.014 nan 8.150 nan 0.000 0.407 44 P HA 0.259 nan 4.420 nan 0.000 0.266 44 P C -0.748 176.481 177.300 -0.118 0.000 1.193 44 P CA 0.633 63.564 63.100 -0.281 0.000 0.770 44 P CB 0.202 31.855 31.700 -0.077 0.000 0.836 45 H N 1.965 120.947 119.070 -0.147 0.000 3.112 45 H HA 0.167 4.729 4.556 0.011 0.000 0.347 45 H C -2.253 173.000 175.328 -0.125 0.000 1.188 45 H CA -1.560 54.392 56.048 -0.160 0.000 1.240 45 H CB 1.825 31.450 29.762 -0.228 0.000 1.920 45 H HN 0.134 nan 8.280 nan 0.000 0.535 46 P HA -0.074 nan 4.420 nan 0.000 0.217 46 P C 1.014 178.449 177.300 0.225 0.000 1.148 46 P CA 1.431 64.412 63.100 -0.200 0.000 0.828 46 P CB -0.003 31.403 31.700 -0.490 0.000 0.783 47 F N -2.205 117.894 119.950 0.247 0.000 2.749 47 F HA 0.174 4.708 4.527 0.010 0.000 0.300 47 F C 0.938 176.607 175.800 -0.219 0.000 1.103 47 F CA -0.590 57.430 58.000 0.033 0.000 1.342 47 F CB 0.314 39.342 39.000 0.046 0.000 1.098 47 F HN -0.236 nan 8.300 nan 0.000 0.586 48 L N 0.424 121.655 121.223 0.013 0.000 2.264 48 L HA 0.222 4.569 4.340 0.011 0.000 0.289 48 L C 0.740 177.642 176.870 0.052 0.000 1.044 48 L CA -0.257 54.486 54.840 -0.162 0.000 0.807 48 L CB 1.082 43.001 42.059 -0.233 0.000 1.192 48 L HN 0.191 nan 8.230 nan 0.000 0.425 49 H N 2.995 122.029 119.070 -0.060 0.000 2.544 49 H HA 0.107 4.670 4.556 0.011 0.000 0.269 49 H C 0.189 175.487 175.328 -0.051 0.000 0.970 49 H CA -0.096 55.926 56.048 -0.043 0.000 1.219 49 H CB 0.462 30.187 29.762 -0.062 0.000 1.421 49 H HN 0.530 nan 8.280 nan 0.000 0.555 50 R N -0.387 120.147 120.500 0.056 0.000 2.716 50 R HA 0.343 4.689 4.340 0.011 0.000 0.271 50 R C -1.971 174.345 176.300 0.027 0.000 1.028 50 R CA -1.009 55.065 56.100 -0.044 0.000 0.883 50 R CB 1.458 31.723 30.300 -0.058 0.000 1.250 50 R HN 0.056 nan 8.270 nan 0.000 0.465 51 Y N -2.042 118.243 120.300 -0.026 0.000 2.764 51 Y HA 0.513 5.069 4.550 0.011 0.000 0.331 51 Y C -1.736 174.199 175.900 0.059 0.000 1.280 51 Y CA -1.694 56.397 58.100 -0.014 0.000 1.065 51 Y CB 0.570 39.000 38.460 -0.050 0.000 1.319 51 Y HN 0.598 nan 8.280 nan 0.000 0.453 52 Y N 2.661 123.076 120.300 0.191 0.000 2.393 52 Y HA 0.409 4.966 4.550 0.011 0.000 0.338 52 Y C -0.654 175.313 175.900 0.113 0.000 1.029 52 Y CA -0.882 57.257 58.100 0.065 0.000 1.239 52 Y CB 0.933 39.389 38.460 -0.006 0.000 1.170 52 Y HN 0.653 nan 8.280 nan 0.000 0.515 53 Q N 7.090 126.790 119.800 -0.167 0.000 2.462 53 Q HA 0.293 4.640 4.340 0.011 0.000 0.247 53 Q C 0.829 176.489 176.000 -0.566 0.000 1.044 53 Q CA -0.463 55.170 55.803 -0.284 0.000 0.803 53 Q CB 1.150 29.799 28.738 -0.148 0.000 1.190 53 Q HN 0.810 nan 8.270 nan 0.000 0.507 54 R N 1.113 121.081 120.500 -0.888 0.000 2.127 54 R HA -0.201 4.145 4.340 0.011 0.000 0.238 54 R C 2.157 178.160 176.300 -0.496 0.000 1.134 54 R CA 1.491 56.977 56.100 -1.023 0.000 0.975 54 R CB 0.122 29.560 30.300 -1.436 0.000 0.865 54 R HN 0.625 nan 8.270 nan 0.000 0.447 55 Q N 0.898 120.509 119.800 -0.315 0.000 2.170 55 Q HA -0.147 4.199 4.340 0.011 0.000 0.203 55 Q C 1.671 177.621 176.000 -0.084 0.000 0.976 55 Q CA 1.403 57.120 55.803 -0.144 0.000 0.858 55 Q CB -0.236 28.442 28.738 -0.101 0.000 0.907 55 Q HN 0.426 nan 8.270 nan 0.000 0.433 56 L N 1.212 122.375 121.223 -0.100 0.000 2.599 56 L HA 0.171 4.518 4.340 0.011 0.000 0.230 56 L C 1.033 177.902 176.870 -0.001 0.000 1.141 56 L CA 0.002 54.815 54.840 -0.044 0.000 0.877 56 L CB 0.102 42.133 42.059 -0.048 0.000 1.009 56 L HN 0.028 nan 8.230 nan 0.000 0.447 57 S N -0.521 115.185 115.700 0.010 0.000 2.456 57 S HA 0.209 4.685 4.470 0.011 0.000 0.316 57 S C 1.147 175.819 174.600 0.119 0.000 1.089 57 S CA -0.496 57.759 58.200 0.091 0.000 1.101 57 S CB 1.429 64.732 63.200 0.172 0.000 0.995 57 S HN 0.287 nan 8.310 nan 0.000 0.468 58 S N 2.981 118.740 115.700 0.098 0.000 2.481 58 S HA -0.073 4.404 4.470 0.011 0.000 0.231 58 S C 1.382 176.043 174.600 0.102 0.000 0.996 58 S CA 1.042 59.295 58.200 0.087 0.000 0.942 58 S CB -0.667 62.569 63.200 0.060 0.000 0.768 58 S HN 0.850 nan 8.310 nan 0.000 0.520 59 T N -2.434 112.197 114.554 0.129 0.000 3.069 59 T HA 0.223 4.580 4.350 0.011 0.000 0.252 59 T C 0.296 175.087 174.700 0.152 0.000 1.053 59 T CA -0.560 61.610 62.100 0.117 0.000 0.964 59 T CB -0.660 68.272 68.868 0.107 0.000 1.005 59 T HN 0.407 nan 8.240 nan 0.000 0.532 60 Y N 3.411 123.763 120.300 0.087 0.000 2.610 60 Y HA 0.336 4.892 4.550 0.011 0.000 0.332 60 Y C 0.141 176.083 175.900 0.070 0.000 1.201 60 Y CA -0.822 57.338 58.100 0.101 0.000 1.465 60 Y CB 0.353 38.861 38.460 0.080 0.000 1.283 60 Y HN 0.069 nan 8.280 nan 0.000 0.563 61 R N 4.832 124.857 120.500 -0.791 0.000 2.502 61 R HA 0.176 4.523 4.340 0.011 0.000 0.300 61 R C -1.465 174.292 176.300 -0.904 0.000 0.984 61 R CA -1.048 54.647 56.100 -0.675 0.000 0.882 61 R CB 1.315 31.457 30.300 -0.263 0.000 1.180 61 R HN 0.646 nan 8.270 nan 0.000 0.444 62 D N 2.912 122.901 120.400 -0.686 0.000 2.350 62 D HA 0.081 4.728 4.640 0.011 0.000 0.249 62 D C 0.560 176.790 176.300 -0.116 0.000 1.119 62 D CA -0.027 53.809 54.000 -0.274 0.000 0.886 62 D CB 1.297 42.087 40.800 -0.016 0.000 1.195 62 D HN 0.493 nan 8.370 nan 0.000 0.437 63 L N 3.282 124.488 121.223 -0.029 0.000 2.607 63 L HA 0.208 4.554 4.340 0.011 0.000 0.228 63 L C 0.875 177.758 176.870 0.022 0.000 1.123 63 L CA -0.139 54.700 54.840 -0.001 0.000 0.890 63 L CB 0.000 42.074 42.059 0.024 0.000 1.103 63 L HN 0.436 nan 8.230 nan 0.000 0.468 64 R N 0.888 121.409 120.500 0.036 0.000 3.333 64 R HA -0.209 4.138 4.340 0.011 0.000 0.256 64 R C -0.064 176.262 176.300 0.043 0.000 1.010 64 R CA 0.700 56.825 56.100 0.041 0.000 0.680 64 R CB -1.553 28.762 30.300 0.026 0.000 1.102 64 R HN 0.256 nan 8.270 nan 0.000 0.440 65 K N -0.379 120.055 120.400 0.056 0.000 2.525 65 K HA 0.482 4.808 4.320 0.011 0.000 0.254 65 K C 0.044 176.689 176.600 0.074 0.000 0.934 65 K CA -0.136 56.184 56.287 0.056 0.000 0.802 65 K CB 1.844 34.375 32.500 0.050 0.000 1.295 65 K HN 0.145 nan 8.250 nan 0.000 0.433 66 G N 1.004 109.845 108.800 0.069 0.000 2.580 66 G HA2 0.568 4.535 3.960 0.011 0.000 0.278 66 G HA3 0.568 4.535 3.960 0.011 0.000 0.278 66 G C -1.217 173.741 174.900 0.097 0.000 1.212 66 G CA -0.451 44.701 45.100 0.086 0.000 0.939 66 G HN 0.452 nan 8.290 nan 0.000 0.513 67 V N -0.347 119.643 119.914 0.126 0.000 3.000 67 V HA 0.667 4.793 4.120 0.011 0.000 0.300 67 V C -2.171 173.975 176.094 0.088 0.000 1.251 67 V CA -0.920 61.446 62.300 0.110 0.000 0.972 67 V CB 1.861 33.778 31.823 0.156 0.000 1.065 67 V HN 0.955 nan 8.190 nan 0.000 0.431 68 Y N 5.029 125.207 120.300 -0.203 0.000 2.442 68 Y HA 0.836 5.393 4.550 0.010 0.000 0.344 68 Y C -1.453 174.070 175.900 -0.629 0.000 0.976 68 Y CA -0.677 57.197 58.100 -0.378 0.000 1.040 68 Y CB 2.354 40.673 38.460 -0.234 0.000 1.228 68 Y HN 0.509 nan 8.280 nan 0.000 0.451 69 V N 8.093 126.914 119.914 -1.823 0.000 2.532 69 V HA 0.445 4.572 4.120 0.011 0.000 0.294 69 V C -2.634 172.372 176.094 -1.814 0.000 1.036 69 V CA -1.477 59.788 62.300 -1.725 0.000 0.876 69 V CB 1.968 32.704 31.823 -1.811 0.000 1.012 69 V HN 0.677 nan 8.190 nan 0.000 0.432 70 P HA 0.554 nan 4.420 nan 0.000 0.298 70 P C -1.662 175.237 177.300 -0.667 0.000 1.314 70 P CA -0.414 62.214 63.100 -0.788 0.000 0.854 70 P CB 1.451 32.941 31.700 -0.350 0.000 1.019 71 Y N -0.467 119.741 120.300 -0.154 0.000 2.654 71 Y HA 0.296 4.852 4.550 0.010 0.000 0.327 71 Y C 2.366 178.264 175.900 -0.003 0.000 1.122 71 Y CA -0.454 57.622 58.100 -0.040 0.000 1.227 71 Y CB 0.009 38.491 38.460 0.038 0.000 1.370 71 Y HN 0.199 nan 8.280 nan 0.000 0.528 72 T N -0.155 114.519 114.554 0.201 0.000 2.653 72 T HA -0.213 4.143 4.350 0.011 0.000 0.268 72 T C 0.076 174.842 174.700 0.111 0.000 1.035 72 T CA 1.679 63.844 62.100 0.107 0.000 1.154 72 T CB -0.261 68.651 68.868 0.073 0.000 0.862 72 T HN 0.460 nan 8.240 nan 0.000 0.441 73 Q N -0.888 119.006 119.800 0.157 0.000 2.347 73 Q HA 0.531 4.878 4.340 0.011 0.000 0.271 73 Q C -0.201 175.943 176.000 0.241 0.000 1.064 73 Q CA -0.437 55.458 55.803 0.153 0.000 0.800 73 Q CB 2.565 31.371 28.738 0.114 0.000 1.304 73 Q HN 0.458 nan 8.270 nan 0.000 0.438 74 G N 2.010 110.950 108.800 0.232 0.000 2.690 74 G HA2 -0.096 3.870 3.960 0.011 0.000 0.686 74 G HA3 -0.096 3.870 3.960 0.011 0.000 0.686 74 G C -1.283 173.778 174.900 0.269 0.000 1.277 74 G CA -0.427 44.865 45.100 0.320 0.000 0.799 74 G HN 0.682 nan 8.290 nan 0.000 0.613 75 K N -0.594 119.903 120.400 0.162 0.000 2.625 75 K HA 0.709 5.035 4.320 0.011 0.000 0.284 75 K C -0.682 175.827 176.600 -0.152 0.000 0.984 75 K CA -0.984 55.187 56.287 -0.193 0.000 0.865 75 K CB 1.577 33.952 32.500 -0.210 0.000 1.468 75 K HN 1.639 nan 8.250 nan 0.000 0.407 76 W N 0.582 121.646 121.300 -0.393 0.000 3.042 76 W HA 0.563 5.231 4.660 0.012 0.000 0.342 76 W C -1.542 174.863 176.519 -0.190 0.000 1.240 76 W CA -0.748 56.420 57.345 -0.294 0.000 1.166 76 W CB 1.092 30.247 29.460 -0.508 0.000 1.469 76 W HN 0.872 nan 8.180 nan 0.000 0.579 77 E N 1.038 121.467 120.200 0.383 0.000 2.367 77 E HA 0.836 5.193 4.350 0.011 0.000 0.273 77 E C -0.572 176.279 176.600 0.419 0.000 0.903 77 E CA -0.890 55.724 56.400 0.356 0.000 0.764 77 E CB 2.712 32.562 29.700 0.249 0.000 1.252 77 E HN 0.789 nan 8.360 nan 0.000 0.446 78 G N 0.847 109.866 108.800 0.365 0.000 2.570 78 G HA2 0.359 4.326 3.960 0.011 0.000 0.310 78 G HA3 0.359 4.326 3.960 0.011 0.000 0.310 78 G C -1.590 173.423 174.900 0.188 0.000 1.266 78 G CA -0.822 44.418 45.100 0.233 0.000 0.825 78 G HN 0.505 nan 8.290 nan 0.000 0.483 79 E N 0.036 120.322 120.200 0.143 0.000 2.187 79 E HA 0.503 4.860 4.350 0.011 0.000 0.268 79 E C -0.597 176.097 176.600 0.158 0.000 0.896 79 E CA -0.622 55.862 56.400 0.139 0.000 0.766 79 E CB 2.687 32.460 29.700 0.120 0.000 1.142 79 E HN 0.288 nan 8.360 nan 0.000 0.408 80 L N 2.223 123.535 121.223 0.149 0.000 2.397 80 L HA 0.549 4.895 4.340 0.011 0.000 0.271 80 L C 0.671 177.633 176.870 0.154 0.000 1.148 80 L CA 0.049 54.976 54.840 0.145 0.000 0.825 80 L CB 0.732 42.861 42.059 0.117 0.000 1.117 80 L HN 0.712 nan 8.230 nan 0.000 0.456 81 G N 0.715 109.617 108.800 0.170 0.000 2.663 81 G HA2 0.627 4.593 3.960 0.011 0.000 0.299 81 G HA3 0.627 4.593 3.960 0.011 0.000 0.299 81 G C -1.189 173.775 174.900 0.107 0.000 1.372 81 G CA -0.224 44.946 45.100 0.117 0.000 0.781 81 G HN 0.539 nan 8.290 nan 0.000 0.491 82 T N -1.966 112.602 114.554 0.024 0.000 2.916 82 T HA 0.763 5.120 4.350 0.011 0.000 0.292 82 T C -1.409 173.368 174.700 0.128 0.000 1.055 82 T CA -0.635 61.514 62.100 0.083 0.000 1.009 82 T CB 2.829 71.720 68.868 0.039 0.000 1.118 82 T HN 0.595 nan 8.240 nan 0.000 0.497 83 D N -0.097 120.405 120.400 0.170 0.000 2.692 83 D HA 0.356 5.003 4.640 0.011 0.000 0.290 83 D C -1.001 175.393 176.300 0.156 0.000 1.281 83 D CA -0.686 53.431 54.000 0.195 0.000 0.804 83 D CB 1.783 42.763 40.800 0.301 0.000 1.331 83 D HN 0.675 nan 8.370 nan 0.000 0.432 84 L N 1.011 122.317 121.223 0.139 0.000 2.331 84 L HA 0.515 4.862 4.340 0.011 0.000 0.278 84 L C -0.215 176.732 176.870 0.129 0.000 1.106 84 L CA -0.577 54.332 54.840 0.115 0.000 0.824 84 L CB 1.151 43.264 42.059 0.090 0.000 1.142 84 L HN 0.084 nan 8.230 nan 0.000 0.443 85 V N 2.147 122.149 119.914 0.147 0.000 2.789 85 V HA 0.545 4.672 4.120 0.011 0.000 0.311 85 V C -0.289 175.884 176.094 0.133 0.000 1.073 85 V CA -0.439 61.960 62.300 0.165 0.000 0.921 85 V CB 2.167 34.159 31.823 0.282 0.000 1.009 85 V HN 0.832 nan 8.190 nan 0.000 0.426 86 S N 3.522 119.271 115.700 0.082 0.000 2.595 86 S HA 0.737 5.213 4.470 0.011 0.000 0.281 86 S C -0.833 173.780 174.600 0.022 0.000 1.117 86 S CA -0.553 57.681 58.200 0.057 0.000 0.873 86 S CB 1.959 65.179 63.200 0.032 0.000 1.108 86 S HN 0.555 nan 8.310 nan 0.000 0.477 87 I N 2.860 123.442 120.570 0.019 0.000 2.405 87 I HA 0.284 4.460 4.170 0.011 0.000 0.280 87 I C -1.991 174.110 176.117 -0.026 0.000 1.027 87 I CA -2.222 59.076 61.300 -0.003 0.000 1.161 87 I CB 1.786 39.795 38.000 0.015 0.000 1.300 87 I HN 0.397 nan 8.210 nan 0.000 0.463 88 P HA -0.187 nan 4.420 nan 0.000 0.215 88 P C 0.681 177.778 177.300 -0.338 0.000 1.157 88 P CA 1.576 64.542 63.100 -0.223 0.000 0.874 88 P CB 0.070 31.596 31.700 -0.289 0.000 0.790 89 H N -1.282 117.803 119.070 0.024 0.000 2.577 89 H HA 0.474 5.036 4.556 0.011 0.000 0.306 89 H C 1.042 176.386 175.328 0.027 0.000 1.109 89 H CA 0.104 56.166 56.048 0.024 0.000 1.063 89 H CB -0.162 29.613 29.762 0.022 0.000 1.535 89 H HN 0.123 nan 8.280 nan 0.000 0.532 90 G N 1.001 109.846 108.800 0.075 0.000 3.243 90 G HA2 0.328 4.294 3.960 0.011 0.000 0.248 90 G HA3 0.328 4.294 3.960 0.011 0.000 0.248 90 G C -2.474 172.458 174.900 0.053 0.000 1.267 90 G CA -1.246 43.899 45.100 0.073 0.000 0.906 90 G HN -0.050 nan 8.290 nan 0.000 0.592 91 P HA 0.099 nan 4.420 nan 0.000 0.270 91 P C -0.719 176.594 177.300 0.021 0.000 1.223 91 P CA -0.208 62.914 63.100 0.036 0.000 0.785 91 P CB 0.764 32.484 31.700 0.032 0.000 0.923 92 N N 1.272 119.981 118.700 0.015 0.000 3.124 92 N HA 0.257 5.003 4.740 0.011 0.000 0.284 92 N C -0.536 174.979 175.510 0.007 0.000 1.209 92 N CA -0.270 52.784 53.050 0.007 0.000 1.149 92 N CB -0.881 37.609 38.487 0.005 0.000 1.434 92 N HN 0.242 nan 8.380 nan 0.000 0.529 93 V N -1.720 118.198 119.914 0.008 0.000 3.206 93 V HA 0.737 4.864 4.120 0.011 0.000 0.305 93 V C -0.348 175.753 176.094 0.011 0.000 1.257 93 V CA -0.818 61.485 62.300 0.004 0.000 1.057 93 V CB 1.859 33.675 31.823 -0.011 0.000 1.075 93 V HN 0.113 nan 8.190 nan 0.000 0.443 94 T N 1.757 116.315 114.554 0.008 0.000 2.921 94 T HA 0.757 5.114 4.350 0.011 0.000 0.297 94 T C -0.622 174.081 174.700 0.006 0.000 1.013 94 T CA -0.287 61.826 62.100 0.022 0.000 0.990 94 T CB 1.432 70.316 68.868 0.027 0.000 1.023 94 T HN 1.659 nan 8.240 nan 0.000 0.447 95 V N 1.185 121.109 119.914 0.017 0.000 2.962 95 V HA 0.743 4.870 4.120 0.011 0.000 0.313 95 V C -0.381 175.733 176.094 0.032 0.000 1.099 95 V CA -1.554 60.734 62.300 -0.020 0.000 0.971 95 V CB 1.969 33.715 31.823 -0.128 0.000 1.028 95 V HN 0.839 nan 8.190 nan 0.000 0.430 96 R N 2.246 122.756 120.500 0.016 0.000 2.216 96 R HA 0.755 5.101 4.340 0.011 0.000 0.332 96 R C -0.222 176.114 176.300 0.060 0.000 1.056 96 R CA 0.431 56.562 56.100 0.051 0.000 0.901 96 R CB 0.663 30.982 30.300 0.032 0.000 1.039 96 R HN 1.248 nan 8.270 nan 0.000 0.456 97 A N 4.334 127.238 122.820 0.141 0.000 2.413 97 A HA 0.419 4.745 4.320 0.011 0.000 0.307 97 A C -0.969 176.755 177.584 0.233 0.000 1.087 97 A CA -1.071 51.088 52.037 0.203 0.000 0.750 97 A CB 1.223 20.462 19.000 0.398 0.000 1.296 97 A HN 0.784 nan 8.150 nan 0.000 0.423 98 N N 0.568 119.402 118.700 0.223 0.000 2.492 98 N HA 0.327 5.073 4.740 0.011 0.000 0.262 98 N C -0.821 174.840 175.510 0.252 0.000 1.202 98 N CA 0.742 53.914 53.050 0.203 0.000 0.926 98 N CB 0.498 39.090 38.487 0.175 0.000 1.078 98 N HN 0.527 nan 8.380 nan 0.000 0.454 99 I N 0.784 121.439 120.570 0.142 0.000 2.534 99 I HA 0.305 4.482 4.170 0.011 0.000 0.288 99 I C -0.326 175.794 176.117 0.005 0.000 1.077 99 I CA -1.028 60.252 61.300 -0.033 0.000 1.051 99 I CB 1.952 39.868 38.000 -0.141 0.000 1.234 99 I HN 0.358 nan 8.210 nan 0.000 0.425 100 A N 4.973 127.748 122.820 -0.074 0.000 2.269 100 A HA 0.753 5.080 4.320 0.011 0.000 0.302 100 A C 0.284 177.781 177.584 -0.145 0.000 1.266 100 A CA -0.393 51.627 52.037 -0.027 0.000 0.894 100 A CB 0.428 19.453 19.000 0.041 0.000 1.147 100 A HN 0.808 nan 8.150 nan 0.000 0.537 101 A N 3.999 126.824 122.820 0.008 0.000 2.350 101 A HA 0.533 4.860 4.320 0.011 0.000 0.293 101 A C 0.095 177.657 177.584 -0.036 0.000 1.231 101 A CA -0.296 51.754 52.037 0.022 0.000 0.883 101 A CB -0.348 18.704 19.000 0.087 0.000 1.133 101 A HN 0.767 nan 8.150 nan 0.000 0.533 102 I N 3.661 124.160 120.570 -0.118 0.000 2.436 102 I HA 0.078 4.254 4.170 0.011 0.000 0.289 102 I C 1.559 177.691 176.117 0.025 0.000 1.083 102 I CA 0.203 61.449 61.300 -0.091 0.000 1.372 102 I CB 1.155 39.037 38.000 -0.197 0.000 1.408 102 I HN 0.872 nan 8.210 nan 0.000 0.516 103 T N 1.078 115.675 114.554 0.072 0.000 3.023 103 T HA 0.205 4.561 4.350 0.011 0.000 0.249 103 T C 0.493 175.248 174.700 0.091 0.000 1.050 103 T CA -0.031 62.100 62.100 0.052 0.000 1.088 103 T CB 0.472 69.368 68.868 0.047 0.000 0.946 103 T HN 0.591 nan 8.240 nan 0.000 0.480 104 E N 0.627 120.916 120.200 0.148 0.000 2.343 104 E HA 0.538 4.894 4.350 0.011 0.000 0.278 104 E C -1.591 175.139 176.600 0.216 0.000 0.910 104 E CA -0.646 55.854 56.400 0.166 0.000 0.757 104 E CB 2.195 31.972 29.700 0.128 0.000 1.218 104 E HN 0.392 nan 8.360 nan 0.000 0.435 105 S N 2.264 118.102 115.700 0.230 0.000 2.570 105 S HA 0.566 5.042 4.470 0.011 0.000 0.270 105 S C -1.634 173.098 174.600 0.220 0.000 1.149 105 S CA -0.989 57.344 58.200 0.222 0.000 0.837 105 S CB 1.971 65.285 63.200 0.190 0.000 1.124 105 S HN 0.432 nan 8.310 nan 0.000 0.465 106 D N 0.316 120.838 120.400 0.202 0.000 2.686 106 D HA 0.421 5.067 4.640 0.011 0.000 0.249 106 D C -0.777 175.654 176.300 0.218 0.000 1.260 106 D CA -0.380 53.734 54.000 0.190 0.000 0.910 106 D CB 0.963 41.849 40.800 0.145 0.000 1.323 106 D HN 0.741 nan 8.370 nan 0.000 0.561 107 K N 1.975 122.511 120.400 0.228 0.000 3.088 107 K HA -0.259 4.068 4.320 0.011 0.000 0.273 107 K C 0.218 176.978 176.600 0.268 0.000 1.111 107 K CA 0.629 57.052 56.287 0.227 0.000 0.803 107 K CB -1.329 31.279 32.500 0.180 0.000 1.226 107 K HN 0.420 nan 8.250 nan 0.000 0.485 108 F N 0.281 120.272 119.950 0.069 0.000 2.289 108 F HA 0.263 4.797 4.527 0.010 0.000 0.280 108 F C 0.679 176.447 175.800 -0.054 0.000 1.045 108 F CA 0.041 58.031 58.000 -0.017 0.000 1.236 108 F CB 0.247 39.145 39.000 -0.171 0.000 1.116 108 F HN -0.057 nan 8.300 nan 0.000 0.550 109 F N 2.540 122.461 119.950 -0.049 0.000 2.518 109 F HA 0.201 4.735 4.527 0.011 0.000 0.359 109 F C 0.181 175.880 175.800 -0.168 0.000 1.118 109 F CA -0.425 57.347 58.000 -0.381 0.000 1.287 109 F CB 0.256 39.018 39.000 -0.396 0.000 1.132 109 F HN -0.216 nan 8.300 nan 0.000 0.587 110 I N 2.534 122.906 120.570 -0.330 0.000 2.412 110 I HA 0.122 4.298 4.170 0.011 0.000 0.296 110 I C -0.126 175.633 176.117 -0.597 0.000 0.987 110 I CA -0.929 60.172 61.300 -0.331 0.000 1.180 110 I CB 1.282 39.101 38.000 -0.302 0.000 1.340 110 I HN 0.500 nan 8.210 nan 0.000 0.455 111 N N 3.951 122.074 118.700 -0.962 0.000 2.440 111 N HA 0.205 4.951 4.740 0.011 0.000 0.265 111 N C 1.015 176.173 175.510 -0.588 0.000 1.239 111 N CA 1.338 53.672 53.050 -1.192 0.000 0.909 111 N CB 0.419 38.087 38.487 -1.364 0.000 1.066 111 N HN 0.874 nan 8.380 nan 0.000 0.474 112 G N 2.146 110.653 108.800 -0.488 0.000 2.176 112 G HA2 -0.311 3.656 3.960 0.011 0.000 0.252 112 G HA3 -0.311 3.656 3.960 0.011 0.000 0.252 112 G C 0.915 175.625 174.900 -0.316 0.000 1.024 112 G CA 0.811 45.711 45.100 -0.332 0.000 0.755 112 G HN 0.855 nan 8.290 nan 0.000 0.507 113 S N -0.817 114.607 115.700 -0.460 0.000 2.470 113 S HA 0.039 4.515 4.470 0.011 0.000 0.225 113 S C 1.357 175.727 174.600 -0.383 0.000 1.006 113 S CA 1.294 59.244 58.200 -0.416 0.000 0.934 113 S CB -0.239 62.491 63.200 -0.782 0.000 0.778 113 S HN 1.448 nan 8.310 nan 0.000 0.517 114 N N 0.216 118.612 118.700 -0.506 0.000 2.948 114 N HA -0.121 4.626 4.740 0.011 0.000 0.239 114 N C -0.479 174.680 175.510 -0.585 0.000 0.954 114 N CA 0.933 53.705 53.050 -0.462 0.000 0.941 114 N CB -1.275 37.036 38.487 -0.293 0.000 1.101 114 N HN 0.856 nan 8.380 nan 0.000 0.579 115 W N 0.097 121.083 121.300 -0.523 0.000 2.706 115 W HA 0.641 5.307 4.660 0.010 0.000 0.346 115 W C -0.112 176.285 176.519 -0.203 0.000 1.071 115 W CA -0.523 56.569 57.345 -0.421 0.000 1.206 115 W CB 0.550 29.805 29.460 -0.342 0.000 1.413 115 W HN -0.096 nan 8.180 nan 0.000 0.542 116 E N 1.129 121.469 120.200 0.233 0.000 2.676 116 E HA 0.363 4.719 4.350 0.011 0.000 0.222 116 E C 0.472 177.309 176.600 0.395 0.000 0.968 116 E CA -0.008 56.469 56.400 0.128 0.000 1.090 116 E CB 1.427 31.121 29.700 -0.011 0.000 1.066 116 E HN 0.669 nan 8.360 nan 0.000 0.496 117 G N 0.121 109.245 108.800 0.539 0.000 2.548 117 G HA2 0.611 4.577 3.960 0.011 0.000 0.301 117 G HA3 0.611 4.577 3.960 0.011 0.000 0.301 117 G C -1.814 173.234 174.900 0.246 0.000 1.349 117 G CA -0.674 44.651 45.100 0.375 0.000 0.792 117 G HN 0.060 nan 8.290 nan 0.000 0.481 118 I N -0.622 120.056 120.570 0.179 0.000 2.722 118 I HA 0.682 4.858 4.170 0.011 0.000 0.295 118 I C -1.854 174.385 176.117 0.203 0.000 1.161 118 I CA -1.188 60.166 61.300 0.091 0.000 1.032 118 I CB 2.211 40.322 38.000 0.184 0.000 1.244 118 I HN 0.527 nan 8.210 nan 0.000 0.421 119 L N 7.496 128.752 121.223 0.056 0.000 2.324 119 L HA 0.679 5.025 4.340 0.011 0.000 0.274 119 L C -0.139 176.718 176.870 -0.023 0.000 1.012 119 L CA -0.049 54.786 54.840 -0.008 0.000 0.859 119 L CB 1.122 43.018 42.059 -0.272 0.000 1.224 119 L HN 0.633 nan 8.230 nan 0.000 0.429 120 G N 5.127 113.980 108.800 0.088 0.000 2.360 120 G HA2 0.382 4.349 3.960 0.011 0.000 0.279 120 G HA3 0.382 4.349 3.960 0.011 0.000 0.279 120 G C 0.425 175.337 174.900 0.019 0.000 1.189 120 G CA -0.378 44.767 45.100 0.075 0.000 0.941 120 G HN 0.739 nan 8.290 nan 0.000 0.445 121 L N 1.980 123.172 121.223 -0.051 0.000 2.607 121 L HA 0.250 4.597 4.340 0.011 0.000 0.228 121 L C 1.913 178.782 176.870 -0.001 0.000 1.123 121 L CA -0.104 54.671 54.840 -0.108 0.000 0.890 121 L CB -0.069 41.742 42.059 -0.414 0.000 1.103 121 L HN 0.592 nan 8.230 nan 0.000 0.468 122 A N -0.845 121.949 122.820 -0.044 0.000 2.445 122 A HA 0.407 4.734 4.320 0.011 0.000 0.270 122 A C -0.610 176.770 177.584 -0.341 0.000 1.495 122 A CA -0.095 51.735 52.037 -0.344 0.000 0.840 122 A CB 0.011 18.856 19.000 -0.259 0.000 1.472 122 A HN 0.080 nan 8.150 nan 0.000 0.541 123 Y N -2.121 118.080 120.300 -0.166 0.000 2.374 123 Y HA 0.451 5.007 4.550 0.011 0.000 0.322 123 Y C 1.641 177.534 175.900 -0.011 0.000 1.275 123 Y CA 0.117 58.187 58.100 -0.050 0.000 1.307 123 Y CB 1.047 39.483 38.460 -0.040 0.000 1.282 123 Y HN 0.643 nan 8.280 nan 0.000 0.509 124 A N 0.461 123.408 122.820 0.211 0.000 1.978 124 A HA -0.250 4.076 4.320 0.011 0.000 0.220 124 A C 1.974 179.616 177.584 0.097 0.000 1.170 124 A CA 2.005 54.117 52.037 0.125 0.000 0.636 124 A CB -0.826 18.242 19.000 0.113 0.000 0.810 124 A HN 0.964 nan 8.150 nan 0.000 0.448 125 E N 0.261 120.532 120.200 0.118 0.000 2.171 125 E HA -0.199 4.157 4.350 0.011 0.000 0.197 125 E C 1.529 178.181 176.600 0.088 0.000 0.997 125 E CA 1.648 58.109 56.400 0.102 0.000 0.810 125 E CB -0.298 29.483 29.700 0.136 0.000 0.738 125 E HN 0.833 nan 8.360 nan 0.000 0.467 126 I N -2.508 118.085 120.570 0.039 0.000 3.904 126 I HA 0.410 4.587 4.170 0.011 0.000 0.333 126 I C 0.463 176.547 176.117 -0.054 0.000 1.361 126 I CA -0.568 60.701 61.300 -0.051 0.000 1.116 126 I CB 0.336 38.158 38.000 -0.296 0.000 1.028 126 I HN -0.063 nan 8.210 nan 0.000 0.398 127 A N 2.126 124.945 122.820 -0.001 0.000 2.477 127 A HA 0.484 4.810 4.320 0.011 0.000 0.246 127 A C 0.138 177.720 177.584 -0.003 0.000 1.078 127 A CA -0.183 51.862 52.037 0.014 0.000 0.770 127 A CB 0.290 19.323 19.000 0.055 0.000 1.011 127 A HN 0.338 nan 8.150 nan 0.000 0.494 128 R N 2.697 123.182 120.500 -0.024 0.000 2.486 128 R HA 0.370 4.716 4.340 0.011 0.000 0.286 128 R C -1.967 174.341 176.300 0.014 0.000 0.999 128 R CA -2.535 53.541 56.100 -0.040 0.000 0.993 128 R CB 0.589 30.802 30.300 -0.146 0.000 1.084 128 R HN 0.536 nan 8.270 nan 0.000 0.487 129 P HA -0.083 nan 4.420 nan 0.000 0.222 129 P C -0.555 176.753 177.300 0.013 0.000 1.153 129 P CA 1.047 64.154 63.100 0.012 0.000 0.798 129 P CB 0.439 32.154 31.700 0.026 0.000 0.796 130 D N -2.094 118.319 120.400 0.022 0.000 2.677 130 D HA 0.105 4.751 4.640 0.011 0.000 0.298 130 D C -0.321 175.998 176.300 0.033 0.000 1.250 130 D CA -0.677 53.338 54.000 0.024 0.000 0.888 130 D CB -0.317 40.496 40.800 0.022 0.000 1.397 130 D HN -0.299 nan 8.370 nan 0.000 0.461 131 D N -0.950 119.470 120.400 0.034 0.000 2.371 131 D HA -0.060 4.587 4.640 0.011 0.000 0.234 131 D C 1.161 177.488 176.300 0.044 0.000 1.049 131 D CA 0.633 54.659 54.000 0.043 0.000 0.907 131 D CB -0.304 40.521 40.800 0.042 0.000 0.891 131 D HN 0.284 nan 8.370 nan 0.000 0.531 132 S N -0.725 114.998 115.700 0.039 0.000 2.501 132 S HA 0.031 4.507 4.470 0.011 0.000 0.220 132 S C 0.806 175.434 174.600 0.047 0.000 0.997 132 S CA -0.617 57.606 58.200 0.038 0.000 0.919 132 S CB -0.371 62.847 63.200 0.030 0.000 0.778 132 S HN 0.214 nan 8.310 nan 0.000 0.523 133 L N 3.570 124.827 121.223 0.056 0.000 2.454 133 L HA 0.341 4.688 4.340 0.011 0.000 0.284 133 L C 0.266 177.186 176.870 0.083 0.000 1.139 133 L CA -0.105 54.778 54.840 0.072 0.000 0.911 133 L CB -0.235 41.874 42.059 0.083 0.000 1.262 133 L HN 0.294 nan 8.230 nan 0.000 0.453 134 E N 6.448 126.693 120.200 0.075 0.000 2.493 134 E HA 0.045 4.401 4.350 0.011 0.000 0.255 134 E C -2.118 174.542 176.600 0.101 0.000 0.999 134 E CA -1.326 55.119 56.400 0.074 0.000 0.934 134 E CB 0.535 30.264 29.700 0.047 0.000 0.940 134 E HN 0.425 nan 8.360 nan 0.000 0.473 135 P HA -0.044 nan 4.420 nan 0.000 0.272 135 P C 0.013 177.399 177.300 0.144 0.000 1.230 135 P CA -0.161 63.029 63.100 0.150 0.000 0.788 135 P CB 0.380 32.160 31.700 0.132 0.000 0.949 136 F N 1.875 121.855 119.950 0.050 0.000 2.091 136 F HA -0.249 4.284 4.527 0.011 0.000 0.299 136 F C 1.940 177.717 175.800 -0.039 0.000 1.103 136 F CA 1.621 59.600 58.000 -0.035 0.000 1.228 136 F CB -0.711 38.164 39.000 -0.208 0.000 0.984 136 F HN 0.214 nan 8.300 nan 0.000 0.477 137 F N 1.211 121.088 119.950 -0.121 0.000 2.234 137 F HA -0.113 4.421 4.527 0.011 0.000 0.299 137 F C 1.962 177.655 175.800 -0.179 0.000 1.087 137 F CA 1.980 59.862 58.000 -0.197 0.000 1.340 137 F CB -0.627 38.350 39.000 -0.039 0.000 1.031 137 F HN 0.008 nan 8.300 nan 0.000 0.500 138 D N -0.928 119.497 120.400 0.041 0.000 2.117 138 D HA -0.177 4.470 4.640 0.011 0.000 0.197 138 D C 2.363 178.578 176.300 -0.142 0.000 0.987 138 D CA 1.660 55.663 54.000 0.006 0.000 0.829 138 D CB -0.157 40.684 40.800 0.068 0.000 0.961 138 D HN 0.152 nan 8.370 nan 0.000 0.460 139 S N 0.201 115.770 115.700 -0.218 0.000 2.356 139 S HA -0.131 4.346 4.470 0.011 0.000 0.223 139 S C 1.800 176.171 174.600 -0.381 0.000 1.032 139 S CA 0.410 58.455 58.200 -0.259 0.000 1.005 139 S CB -0.327 62.721 63.200 -0.254 0.000 0.867 139 S HN 0.187 nan 8.310 nan 0.000 0.449 140 L N 2.042 122.877 121.223 -0.646 0.000 2.013 140 L HA -0.083 4.264 4.340 0.011 0.000 0.212 140 L C 2.156 178.746 176.870 -0.467 0.000 1.073 140 L CA 1.734 56.177 54.840 -0.662 0.000 0.753 140 L CB -0.730 40.741 42.059 -0.979 0.000 0.890 140 L HN 0.151 nan 8.230 nan 0.000 0.432 141 V N -0.494 119.138 119.914 -0.471 0.000 2.515 141 V HA -0.238 3.889 4.120 0.011 0.000 0.250 141 V C 2.555 178.535 176.094 -0.189 0.000 1.058 141 V CA 1.845 63.972 62.300 -0.287 0.000 1.064 141 V CB -0.688 31.031 31.823 -0.175 0.000 0.675 141 V HN 0.458 nan 8.190 nan 0.000 0.461 142 K N -0.273 120.023 120.400 -0.173 0.000 2.076 142 K HA -0.104 4.223 4.320 0.011 0.000 0.204 142 K C 2.118 178.631 176.600 -0.145 0.000 1.051 142 K CA 1.158 57.368 56.287 -0.130 0.000 0.949 142 K CB -0.098 32.346 32.500 -0.095 0.000 0.726 142 K HN 0.498 nan 8.250 nan 0.000 0.443 143 Q N 0.215 119.919 119.800 -0.161 0.000 2.424 143 Q HA -0.015 4.331 4.340 0.011 0.000 0.204 143 Q C 0.665 176.585 176.000 -0.134 0.000 0.933 143 Q CA 0.694 56.417 55.803 -0.134 0.000 0.929 143 Q CB 0.656 29.320 28.738 -0.122 0.000 1.037 143 Q HN 0.321 nan 8.270 nan 0.000 0.511 144 T N -4.391 110.063 114.554 -0.167 0.000 2.742 144 T HA 0.274 4.631 4.350 0.011 0.000 0.282 144 T C -0.037 174.551 174.700 -0.186 0.000 1.025 144 T CA -0.754 61.275 62.100 -0.120 0.000 1.020 144 T CB 0.928 69.745 68.868 -0.085 0.000 1.317 144 T HN -0.002 nan 8.240 nan 0.000 0.538 145 H N -0.967 118.071 119.070 -0.053 0.000 2.551 145 H HA 0.457 5.019 4.556 0.011 0.000 0.271 145 H C 0.380 175.690 175.328 -0.030 0.000 0.984 145 H CA -0.073 55.955 56.048 -0.034 0.000 1.164 145 H CB -0.016 29.734 29.762 -0.019 0.000 1.437 145 H HN 0.299 nan 8.280 nan 0.000 0.550 146 V N 3.597 123.525 119.914 0.022 0.000 2.539 146 V HA -0.031 4.095 4.120 0.011 0.000 0.300 146 V C -1.763 174.343 176.094 0.020 0.000 1.019 146 V CA -1.094 61.209 62.300 0.004 0.000 1.160 146 V CB 0.282 32.056 31.823 -0.082 0.000 0.901 146 V HN 0.217 nan 8.190 nan 0.000 0.481 147 P HA 0.050 nan 4.420 nan 0.000 0.268 147 P C -0.022 177.387 177.300 0.182 0.000 1.208 147 P CA -0.272 62.893 63.100 0.107 0.000 0.777 147 P CB 0.327 32.093 31.700 0.110 0.000 0.875 148 N N 2.235 121.051 118.700 0.194 0.000 3.178 148 N HA 0.204 4.950 4.740 0.011 0.000 0.300 148 N C -0.752 174.951 175.510 0.322 0.000 1.242 148 N CA -0.025 53.219 53.050 0.323 0.000 1.192 148 N CB -1.244 37.385 38.487 0.235 0.000 1.463 148 N HN 0.329 nan 8.380 nan 0.000 0.539 149 L N -1.723 119.727 121.223 0.377 0.000 2.775 149 L HA 0.763 5.109 4.340 0.011 0.000 0.263 149 L C -1.585 175.445 176.870 0.267 0.000 1.017 149 L CA -1.221 53.719 54.840 0.168 0.000 0.891 149 L CB 1.334 43.425 42.059 0.053 0.000 1.482 149 L HN -0.012 nan 8.230 nan 0.000 0.410 150 F N -0.721 119.204 119.950 -0.042 0.000 2.686 150 F HA 0.939 5.473 4.527 0.011 0.000 0.311 150 F C -0.911 174.863 175.800 -0.044 0.000 1.128 150 F CA -0.343 57.637 58.000 -0.034 0.000 0.946 150 F CB 1.505 40.411 39.000 -0.156 0.000 1.336 150 F HN 0.745 nan 8.300 nan 0.000 0.457 151 S N 1.253 117.025 115.700 0.120 0.000 2.595 151 S HA 0.868 5.344 4.470 0.011 0.000 0.281 151 S C -1.602 173.031 174.600 0.055 0.000 1.117 151 S CA -0.886 57.251 58.200 -0.105 0.000 0.873 151 S CB 2.060 65.016 63.200 -0.406 0.000 1.108 151 S HN 0.862 nan 8.310 nan 0.000 0.477 152 L N 1.426 122.623 121.223 -0.044 0.000 2.381 152 L HA 0.558 4.905 4.340 0.011 0.000 0.274 152 L C -0.590 176.317 176.870 0.062 0.000 0.988 152 L CA -0.343 54.526 54.840 0.048 0.000 0.824 152 L CB 2.107 44.208 42.059 0.070 0.000 1.263 152 L HN 0.775 nan 8.230 nan 0.000 0.410 153 Q N 5.002 124.882 119.800 0.133 0.000 2.454 153 Q HA 0.471 4.818 4.340 0.011 0.000 0.255 153 Q C -1.641 174.337 176.000 -0.036 0.000 1.034 153 Q CA -0.548 55.348 55.803 0.156 0.000 0.736 153 Q CB 1.201 30.082 28.738 0.238 0.000 1.210 153 Q HN 0.613 nan 8.270 nan 0.000 0.500 154 L N 3.282 124.420 121.223 -0.142 0.000 2.264 154 L HA 0.498 4.845 4.340 0.011 0.000 0.289 154 L C -0.552 176.245 176.870 -0.121 0.000 1.044 154 L CA -0.810 53.799 54.840 -0.386 0.000 0.807 154 L CB 1.151 42.805 42.059 -0.675 0.000 1.192 154 L HN 0.613 nan 8.230 nan 0.000 0.425 155 c N 2.931 121.533 118.600 0.003 0.000 2.303 155 c HA 0.535 5.112 4.570 0.011 0.000 0.326 155 c C 1.469 175.661 174.090 0.170 0.000 1.285 155 c CA -0.675 55.698 56.329 0.073 0.000 1.675 155 c CB 0.654 43.193 42.510 0.049 0.000 2.289 155 c HN 1.045 nan 8.230 nan 0.000 0.512 156 G N 2.354 111.226 108.800 0.119 0.000 2.713 156 G HA2 0.430 4.396 3.960 0.011 0.000 0.170 156 G HA3 0.430 4.396 3.960 0.011 0.000 0.170 156 G C 0.339 175.294 174.900 0.092 0.000 1.724 156 G CA 0.920 46.099 45.100 0.132 0.000 0.892 156 G HN 1.059 nan 8.290 nan 0.000 0.376 172 G N -1.581 107.259 108.800 0.067 0.000 2.341 172 G HA2 0.660 4.627 3.960 0.011 0.000 0.299 172 G HA3 0.660 4.627 3.960 0.011 0.000 0.299 172 G C -1.325 173.573 174.900 -0.003 0.000 1.274 172 G CA 0.491 45.597 45.100 0.010 0.000 0.853 172 G HN 1.468 nan 8.290 nan 0.000 0.493 173 S N -0.372 115.331 115.700 0.006 0.000 2.547 173 S HA 0.662 5.138 4.470 0.011 0.000 0.281 173 S C -0.597 174.039 174.600 0.060 0.000 1.118 173 S CA -0.489 57.735 58.200 0.039 0.000 0.947 173 S CB 1.712 64.956 63.200 0.072 0.000 1.053 173 S HN 0.821 nan 8.310 nan 0.000 0.482 174 M N 4.444 124.079 119.600 0.058 0.000 2.023 174 M HA 0.474 4.961 4.480 0.011 0.000 0.325 174 M C -1.691 174.682 176.300 0.122 0.000 0.963 174 M CA -0.692 54.654 55.300 0.077 0.000 0.928 174 M CB 0.188 32.790 32.600 0.004 0.000 1.429 174 M HN 0.439 nan 8.290 nan 0.000 0.404 175 I N 6.677 127.355 120.570 0.180 0.000 2.308 175 I HA 0.235 4.411 4.170 0.011 0.000 0.293 175 I C -0.104 176.148 176.117 0.224 0.000 1.078 175 I CA -0.246 61.167 61.300 0.189 0.000 1.292 175 I CB -0.070 38.065 38.000 0.225 0.000 1.423 175 I HN 0.728 nan 8.210 nan 0.000 0.493 176 I N 5.512 126.207 120.570 0.208 0.000 2.312 176 I HA 0.361 4.538 4.170 0.011 0.000 0.291 176 I C 1.196 177.463 176.117 0.249 0.000 1.031 176 I CA 0.122 61.591 61.300 0.280 0.000 1.293 176 I CB 1.021 39.156 38.000 0.226 0.000 1.403 176 I HN 0.857 nan 8.210 nan 0.000 0.484 177 G N 3.915 112.909 108.800 0.323 0.000 2.157 177 G HA2 -0.071 3.896 3.960 0.011 0.000 0.239 177 G HA3 -0.071 3.896 3.960 0.011 0.000 0.239 177 G C 0.210 175.214 174.900 0.173 0.000 0.982 177 G CA -0.236 45.003 45.100 0.233 0.000 0.650 177 G HN 1.177 nan 8.290 nan 0.000 0.527 178 G N -1.236 107.668 108.800 0.173 0.000 2.428 178 G HA2 0.584 4.551 3.960 0.011 0.000 0.305 178 G HA3 0.584 4.551 3.960 0.011 0.000 0.305 178 G C -1.588 173.404 174.900 0.154 0.000 1.260 178 G CA -0.323 44.857 45.100 0.134 0.000 0.853 178 G HN 0.785 nan 8.290 nan 0.000 0.480 179 I N 1.027 121.695 120.570 0.163 0.000 2.465 179 I HA 0.344 4.521 4.170 0.011 0.000 0.291 179 I C -1.369 174.872 176.117 0.207 0.000 1.014 179 I CA -0.646 60.828 61.300 0.291 0.000 1.093 179 I CB 2.247 40.468 38.000 0.368 0.000 1.267 179 I HN 0.351 nan 8.210 nan 0.000 0.431 180 D N 5.225 125.809 120.400 0.306 0.000 2.427 180 D HA 0.219 4.865 4.640 0.011 0.000 0.226 180 D C 0.776 177.138 176.300 0.102 0.000 1.076 180 D CA -0.199 53.851 54.000 0.083 0.000 0.849 180 D CB 0.723 41.556 40.800 0.056 0.000 1.052 180 D HN 0.563 nan 8.370 nan 0.000 0.515 181 H N 1.063 120.138 119.070 0.009 0.000 2.545 181 H HA -0.069 4.493 4.556 0.011 0.000 0.282 181 H C 1.808 176.887 175.328 -0.417 0.000 1.020 181 H CA 0.746 56.672 56.048 -0.204 0.000 1.243 181 H CB 0.582 30.256 29.762 -0.147 0.000 1.377 181 H HN 0.309 nan 8.280 nan 0.000 0.581 182 S N 0.469 116.086 115.700 -0.139 0.000 2.603 182 S HA 0.035 4.512 4.470 0.011 0.000 0.220 182 S C 1.474 175.956 174.600 -0.197 0.000 0.967 182 S CA 0.077 58.177 58.200 -0.166 0.000 0.920 182 S CB -0.126 63.016 63.200 -0.097 0.000 0.773 182 S HN 0.353 nan 8.310 nan 0.000 0.529 183 L N 0.455 121.516 121.223 -0.270 0.000 2.607 183 L HA 0.372 4.719 4.340 0.011 0.000 0.228 183 L C 0.205 176.934 176.870 -0.235 0.000 1.123 183 L CA -0.318 54.338 54.840 -0.305 0.000 0.890 183 L CB -0.323 41.427 42.059 -0.515 0.000 1.103 183 L HN 0.579 nan 8.230 nan 0.000 0.468 184 Y N -2.343 117.785 120.300 -0.286 0.000 2.625 184 Y HA 0.674 5.230 4.550 0.011 0.000 0.338 184 Y C -0.368 175.502 175.900 -0.050 0.000 1.123 184 Y CA -1.453 56.571 58.100 -0.127 0.000 1.046 184 Y CB 0.936 39.355 38.460 -0.068 0.000 1.299 184 Y HN -0.082 nan 8.280 nan 0.000 0.464 185 T N -0.772 113.849 114.554 0.111 0.000 2.942 185 T HA 0.807 5.163 4.350 0.011 0.000 0.289 185 T C 0.425 175.232 174.700 0.178 0.000 1.044 185 T CA -0.246 61.871 62.100 0.029 0.000 1.023 185 T CB 1.063 69.949 68.868 0.030 0.000 1.123 185 T HN 2.307 nan 8.240 nan 0.000 0.512 186 G N 1.315 110.172 108.800 0.096 0.000 2.645 186 G HA2 -0.068 3.899 3.960 0.011 0.000 0.239 186 G HA3 -0.068 3.899 3.960 0.011 0.000 0.239 186 G C -0.206 174.803 174.900 0.182 0.000 1.331 186 G CA -0.302 44.875 45.100 0.128 0.000 0.890 186 G HN 1.214 nan 8.290 nan 0.000 0.572 187 S N -0.593 115.186 115.700 0.132 0.000 2.616 187 S HA 0.614 5.090 4.470 0.011 0.000 0.277 187 S C 0.580 175.116 174.600 -0.106 0.000 1.234 187 S CA -0.561 57.629 58.200 -0.017 0.000 1.028 187 S CB 1.375 64.451 63.200 -0.206 0.000 0.988 187 S HN 0.634 nan 8.310 nan 0.000 0.522 188 L N 2.235 123.277 121.223 -0.303 0.000 2.319 188 L HA 0.286 4.632 4.340 0.011 0.000 0.280 188 L C -0.994 175.438 176.870 -0.729 0.000 1.099 188 L CA -0.111 54.419 54.840 -0.516 0.000 0.828 188 L CB 0.372 42.069 42.059 -0.604 0.000 1.150 188 L HN 0.650 nan 8.230 nan 0.000 0.442 189 W N 3.045 123.931 121.300 -0.690 0.000 2.573 189 W HA 0.450 5.116 4.660 0.011 0.000 0.326 189 W C -0.655 175.284 176.519 -0.967 0.000 1.049 189 W CA -0.232 56.568 57.345 -0.909 0.000 1.220 189 W CB 1.035 29.611 29.460 -1.472 0.000 1.373 189 W HN 0.218 nan 8.180 nan 0.000 0.507 190 Y N 1.421 121.590 120.300 -0.218 0.000 2.409 190 Y HA 0.545 5.101 4.550 0.011 0.000 0.339 190 Y C 0.471 176.555 175.900 0.306 0.000 1.033 190 Y CA -0.783 57.327 58.100 0.018 0.000 1.094 190 Y CB 2.363 40.804 38.460 -0.031 0.000 1.210 190 Y HN 0.160 nan 8.280 nan 0.000 0.456 191 T N 4.683 119.548 114.554 0.518 0.000 2.863 191 T HA 0.499 4.855 4.350 0.011 0.000 0.285 191 T C -2.917 171.955 174.700 0.286 0.000 1.009 191 T CA -2.622 59.740 62.100 0.438 0.000 0.989 191 T CB 1.147 70.253 68.868 0.396 0.000 1.004 191 T HN 0.224 nan 8.240 nan 0.000 0.455 192 P HA 0.271 nan 4.420 nan 0.000 0.268 192 P C -0.491 176.915 177.300 0.176 0.000 1.205 192 P CA -0.176 63.023 63.100 0.165 0.000 0.771 192 P CB 0.250 32.028 31.700 0.131 0.000 0.858 193 I N 3.546 124.223 120.570 0.178 0.000 2.436 193 I HA 0.120 4.296 4.170 0.011 0.000 0.289 193 I C 2.013 178.230 176.117 0.168 0.000 1.083 193 I CA 0.024 61.453 61.300 0.215 0.000 1.372 193 I CB 0.450 38.611 38.000 0.268 0.000 1.408 193 I HN 0.437 nan 8.210 nan 0.000 0.516 194 R N 5.812 126.424 120.500 0.187 0.000 2.081 194 R HA 0.007 4.354 4.340 0.011 0.000 0.235 194 R C 0.775 177.145 176.300 0.117 0.000 1.131 194 R CA 1.276 57.466 56.100 0.150 0.000 0.960 194 R CB 0.287 30.695 30.300 0.179 0.000 0.856 194 R HN 0.611 nan 8.270 nan 0.000 0.436 195 R N 0.045 120.649 120.500 0.174 0.000 2.604 195 R HA 0.101 4.448 4.340 0.011 0.000 0.270 195 R C -1.610 174.783 176.300 0.154 0.000 1.052 195 R CA -0.474 55.674 56.100 0.080 0.000 0.902 195 R CB 1.601 31.874 30.300 -0.045 0.000 1.233 195 R HN 0.054 nan 8.270 nan 0.000 0.455 196 E N 4.852 124.972 120.200 -0.135 0.000 1.802 196 E HA 0.074 4.431 4.350 0.011 0.000 0.265 196 E C -0.200 176.325 176.600 -0.125 0.000 1.168 196 E CA 0.002 56.054 56.400 -0.580 0.000 1.033 196 E CB 0.241 29.261 29.700 -1.133 0.000 1.095 196 E HN 0.475 nan 8.360 nan 0.000 0.436 197 W N 1.597 122.847 121.300 -0.083 0.000 4.559 197 W HA 0.185 4.851 4.660 0.010 0.000 0.172 197 W C -0.175 176.347 176.519 0.005 0.000 3.305 197 W CA -0.318 57.028 57.345 0.002 0.000 1.529 197 W CB -0.666 28.787 29.460 -0.012 0.000 1.951 197 W HN 0.042 nan 8.180 nan 0.000 0.514 198 Y N 0.860 120.884 120.300 -0.460 0.000 2.258 198 Y HA 0.197 4.754 4.550 0.011 0.000 0.345 198 Y C 0.046 175.863 175.900 -0.139 0.000 1.303 198 Y CA -0.020 57.840 58.100 -0.401 0.000 1.537 198 Y CB -0.010 38.059 38.460 -0.652 0.000 1.383 198 Y HN -0.146 nan 8.280 nan 0.000 0.606 199 Y N 0.999 121.493 120.300 0.323 0.000 2.568 199 Y HA 0.092 4.648 4.550 0.011 0.000 0.338 199 Y C 0.410 176.461 175.900 0.252 0.000 1.245 199 Y CA -0.216 58.092 58.100 0.347 0.000 1.667 199 Y CB -0.312 38.380 38.460 0.387 0.000 1.568 199 Y HN 0.416 nan 8.280 nan 0.000 0.471 200 E N 3.001 123.406 120.200 0.342 0.000 2.227 200 E HA 0.497 4.854 4.350 0.011 0.000 0.282 200 E C -0.846 175.910 176.600 0.260 0.000 1.015 200 E CA -0.626 55.942 56.400 0.280 0.000 0.823 200 E CB 0.945 30.894 29.700 0.415 0.000 1.081 200 E HN 0.423 nan 8.360 nan 0.000 0.396 201 V N 1.462 121.494 119.914 0.197 0.000 3.158 201 V HA 0.629 4.756 4.120 0.011 0.000 0.311 201 V C -0.469 175.698 176.094 0.121 0.000 1.181 201 V CA -1.014 61.383 62.300 0.161 0.000 1.054 201 V CB 1.664 33.574 31.823 0.144 0.000 1.085 201 V HN 0.612 nan 8.190 nan 0.000 0.446 202 I N 1.692 122.314 120.570 0.087 0.000 2.389 202 I HA 0.476 4.652 4.170 0.011 0.000 0.288 202 I C -0.644 175.480 176.117 0.013 0.000 0.999 202 I CA -0.449 60.894 61.300 0.072 0.000 1.129 202 I CB 1.790 39.840 38.000 0.083 0.000 1.288 202 I HN 0.495 nan 8.210 nan 0.000 0.444 203 I N 6.748 127.331 120.570 0.022 0.000 2.371 203 I HA 0.098 4.274 4.170 0.011 0.000 0.290 203 I C 1.126 177.268 176.117 0.041 0.000 1.028 203 I CA -0.188 61.089 61.300 -0.038 0.000 1.345 203 I CB 1.535 39.499 38.000 -0.060 0.000 1.407 203 I HN 0.499 nan 8.210 nan 0.000 0.501 204 V N 2.758 122.659 119.914 -0.022 0.000 3.645 204 V HA 0.415 4.542 4.120 0.011 0.000 0.275 204 V C 0.531 176.627 176.094 0.002 0.000 1.356 204 V CA 0.020 62.335 62.300 0.024 0.000 1.051 204 V CB -0.041 31.769 31.823 -0.021 0.000 0.828 204 V HN 0.863 nan 8.190 nan 0.000 0.441 205 R N -0.433 119.997 120.500 -0.117 0.000 2.634 205 R HA 0.675 5.022 4.340 0.011 0.000 0.263 205 R C -2.423 173.674 176.300 -0.339 0.000 1.060 205 R CA -0.361 55.597 56.100 -0.237 0.000 0.898 205 R CB 2.638 32.596 30.300 -0.570 0.000 1.253 205 R HN 0.064 nan 8.270 nan 0.000 0.461 206 V N 2.680 122.345 119.914 -0.414 0.000 2.638 206 V HA 0.492 4.619 4.120 0.011 0.000 0.306 206 V C -0.741 175.268 176.094 -0.143 0.000 1.052 206 V CA -0.740 61.351 62.300 -0.348 0.000 0.885 206 V CB 1.944 33.393 31.823 -0.624 0.000 0.999 206 V HN 0.766 nan 8.190 nan 0.000 0.424 207 E N 4.158 124.326 120.200 -0.052 0.000 2.288 207 E HA 0.674 5.030 4.350 0.011 0.000 0.268 207 E C -1.416 175.170 176.600 -0.023 0.000 0.885 207 E CA -0.794 55.596 56.400 -0.017 0.000 0.767 207 E CB 3.195 32.923 29.700 0.048 0.000 1.220 207 E HN 0.513 nan 8.360 nan 0.000 0.427 208 I N 2.580 123.143 120.570 -0.011 0.000 2.439 208 I HA 0.196 4.373 4.170 0.011 0.000 0.285 208 I C -0.343 175.789 176.117 0.025 0.000 1.021 208 I CA -0.721 60.581 61.300 0.003 0.000 1.091 208 I CB 1.413 39.408 38.000 -0.007 0.000 1.242 208 I HN 0.516 nan 8.210 nan 0.000 0.439 209 N N 4.806 123.533 118.700 0.044 0.000 2.710 209 N HA -0.207 4.539 4.740 0.011 0.000 0.249 209 N C 0.911 176.446 175.510 0.041 0.000 1.059 209 N CA 1.514 54.596 53.050 0.053 0.000 0.720 209 N CB -0.722 37.806 38.487 0.068 0.000 0.983 209 N HN 1.156 nan 8.380 nan 0.000 0.544 210 G N -1.498 107.321 108.800 0.033 0.000 2.159 210 G HA2 -0.352 3.615 3.960 0.011 0.000 0.256 210 G HA3 -0.352 3.615 3.960 0.011 0.000 0.256 210 G C -0.111 174.803 174.900 0.023 0.000 0.977 210 G CA 0.590 45.711 45.100 0.036 0.000 0.652 210 G HN 0.641 nan 8.290 nan 0.000 0.531 211 Q N 0.896 120.704 119.800 0.014 0.000 2.325 211 Q HA 0.508 4.855 4.340 0.011 0.000 0.262 211 Q C -0.440 175.553 176.000 -0.012 0.000 0.968 211 Q CA -0.710 55.094 55.803 0.002 0.000 0.877 211 Q CB 0.990 29.730 28.738 0.004 0.000 1.253 211 Q HN 0.200 nan 8.270 nan 0.000 0.448 212 D N 3.577 123.962 120.400 -0.024 0.000 2.417 212 D HA -0.029 4.618 4.640 0.011 0.000 0.250 212 D C 0.719 177.014 176.300 -0.008 0.000 1.166 212 D CA 0.358 54.336 54.000 -0.037 0.000 0.881 212 D CB 0.988 41.756 40.800 -0.054 0.000 1.164 212 D HN 0.760 nan 8.370 nan 0.000 0.467 213 L N 3.420 124.653 121.223 0.017 0.000 2.265 213 L HA -0.139 4.207 4.340 0.011 0.000 0.215 213 L C 1.243 178.145 176.870 0.054 0.000 1.117 213 L CA 0.548 55.419 54.840 0.052 0.000 0.782 213 L CB -0.242 41.890 42.059 0.121 0.000 0.914 213 L HN 0.472 nan 8.230 nan 0.000 0.441 214 K N -0.000 120.430 120.400 0.050 0.000 3.069 214 K HA -0.176 4.151 4.320 0.011 0.000 0.267 214 K C -0.049 176.545 176.600 -0.011 0.000 1.082 214 K CA 1.121 57.415 56.287 0.012 0.000 0.782 214 K CB -1.811 30.684 32.500 -0.009 0.000 1.230 214 K HN 0.384 nan 8.250 nan 0.000 0.488 215 M N 0.145 119.738 119.600 -0.010 0.000 2.359 215 M HA 0.176 4.663 4.480 0.011 0.000 0.322 215 M C 0.705 176.865 176.300 -0.235 0.000 1.166 215 M CA -0.647 54.564 55.300 -0.148 0.000 1.067 215 M CB 0.680 33.133 32.600 -0.245 0.000 1.523 215 M HN -0.032 nan 8.290 nan 0.000 0.467 216 D N 1.280 121.540 120.400 -0.234 0.000 2.472 216 D HA -0.024 4.623 4.640 0.011 0.000 0.248 216 D C 1.040 177.115 176.300 -0.375 0.000 1.174 216 D CA -0.131 53.738 54.000 -0.218 0.000 0.883 216 D CB 0.933 41.635 40.800 -0.162 0.000 1.149 216 D HN 0.834 nan 8.370 nan 0.000 0.488 217 c N 3.839 122.284 118.600 -0.259 0.000 2.422 217 c HA -0.009 4.568 4.570 0.011 0.000 0.286 217 c C 2.103 176.091 174.090 -0.170 0.000 1.412 217 c CA -0.098 56.084 56.329 -0.245 0.000 1.786 217 c CB -0.641 41.905 42.510 0.060 0.000 1.835 217 c HN 0.613 nan 8.230 nan 0.000 0.533 218 K N 0.886 121.219 120.400 -0.111 0.000 2.147 218 K HA -0.116 4.211 4.320 0.011 0.000 0.205 218 K C 2.141 178.717 176.600 -0.040 0.000 1.049 218 K CA 1.503 57.792 56.287 0.004 0.000 0.936 218 K CB -0.158 32.373 32.500 0.053 0.000 0.722 218 K HN 0.545 nan 8.250 nan 0.000 0.446 219 E N 0.221 120.287 120.200 -0.223 0.000 2.118 219 E HA -0.193 4.163 4.350 0.011 0.000 0.195 219 E C 1.847 178.413 176.600 -0.057 0.000 0.992 219 E CA 1.397 57.675 56.400 -0.203 0.000 0.804 219 E CB -0.334 29.170 29.700 -0.326 0.000 0.741 219 E HN 0.552 nan 8.360 nan 0.000 0.458 220 Y N 0.712 121.034 120.300 0.037 0.000 2.352 220 Y HA -0.047 4.510 4.550 0.011 0.000 0.292 220 Y C 1.404 177.327 175.900 0.038 0.000 1.136 220 Y CA 0.439 58.555 58.100 0.026 0.000 1.227 220 Y CB 0.135 38.594 38.460 -0.002 0.000 0.991 220 Y HN 0.018 nan 8.280 nan 0.000 0.545 221 N N -0.932 117.885 118.700 0.194 0.000 2.338 221 N HA -0.004 4.743 4.740 0.011 0.000 0.251 221 N C -1.201 174.388 175.510 0.133 0.000 1.199 221 N CA -0.066 53.079 53.050 0.158 0.000 0.879 221 N CB 0.267 38.862 38.487 0.180 0.000 1.159 221 N HN 0.201 nan 8.380 nan 0.000 0.514 222 Y N 2.952 123.194 120.300 -0.097 0.000 2.404 222 Y HA 0.167 4.722 4.550 0.009 0.000 0.344 222 Y C 0.679 176.437 175.900 -0.237 0.000 0.970 222 Y CA -1.195 56.707 58.100 -0.331 0.000 1.180 222 Y CB 0.569 38.817 38.460 -0.353 0.000 1.138 222 Y HN 0.013 nan 8.280 nan 0.000 0.510 223 D N 3.953 123.989 120.400 -0.608 0.000 2.349 223 D HA 0.090 4.736 4.640 0.011 0.000 0.214 223 D C -0.447 175.858 176.300 0.008 0.000 1.063 223 D CA 0.096 53.831 54.000 -0.443 0.000 0.847 223 D CB 0.210 40.771 40.800 -0.399 0.000 0.933 223 D HN 0.630 nan 8.370 nan 0.000 0.513 224 K N -2.029 118.359 120.400 -0.020 0.000 2.615 224 K HA 0.592 4.918 4.320 0.011 0.000 0.291 224 K C -1.528 175.072 176.600 -0.001 0.000 1.017 224 K CA -0.873 55.456 56.287 0.069 0.000 0.882 224 K CB 1.284 33.830 32.500 0.076 0.000 1.522 224 K HN -0.193 nan 8.250 nan 0.000 0.412 225 S N 0.846 116.567 115.700 0.034 0.000 2.532 225 S HA 0.662 5.138 4.470 0.011 0.000 0.299 225 S C -0.728 173.877 174.600 0.008 0.000 1.105 225 S CA -0.849 57.358 58.200 0.011 0.000 1.018 225 S CB 0.592 63.821 63.200 0.049 0.000 1.021 225 S HN 0.577 nan 8.310 nan 0.000 0.483 226 I N -0.455 120.100 120.570 -0.026 0.000 2.969 226 I HA 0.780 4.956 4.170 0.011 0.000 0.307 226 I C -1.252 174.926 176.117 0.102 0.000 1.149 226 I CA -1.243 60.069 61.300 0.021 0.000 1.008 226 I CB 1.891 39.807 38.000 -0.141 0.000 1.232 226 I HN 0.249 nan 8.210 nan 0.000 0.435 227 V N 2.884 122.928 119.914 0.217 0.000 2.350 227 V HA 0.392 4.519 4.120 0.011 0.000 0.276 227 V C -0.881 175.376 176.094 0.271 0.000 1.028 227 V CA 0.108 62.554 62.300 0.243 0.000 0.860 227 V CB 0.873 32.852 31.823 0.261 0.000 0.990 227 V HN 0.748 nan 8.190 nan 0.000 0.453 228 D N 2.895 123.405 120.400 0.183 0.000 2.421 228 D HA 0.232 4.879 4.640 0.011 0.000 0.254 228 D C 1.096 177.455 176.300 0.099 0.000 1.238 228 D CA -0.055 54.031 54.000 0.144 0.000 0.919 228 D CB 1.913 42.775 40.800 0.103 0.000 1.152 228 D HN 0.472 nan 8.370 nan 0.000 0.552 229 S N 1.397 117.139 115.700 0.070 0.000 2.447 229 S HA -0.032 4.445 4.470 0.011 0.000 0.233 229 S C 1.822 176.440 174.600 0.030 0.000 1.006 229 S CA 0.779 58.999 58.200 0.033 0.000 0.957 229 S CB 0.004 63.181 63.200 -0.037 0.000 0.773 229 S HN 0.406 nan 8.310 nan 0.000 0.507 230 G N 0.372 109.173 108.800 0.001 0.000 2.985 230 G HA2 0.269 4.236 3.960 0.011 0.000 0.209 230 G HA3 0.269 4.236 3.960 0.011 0.000 0.209 230 G C 0.159 175.048 174.900 -0.018 0.000 1.165 230 G CA 0.041 45.114 45.100 -0.044 0.000 0.776 230 G HN 0.483 nan 8.290 nan 0.000 0.541 231 T N 0.109 114.677 114.554 0.024 0.000 2.824 231 T HA 0.373 4.729 4.350 0.011 0.000 0.280 231 T C 1.305 176.036 174.700 0.051 0.000 0.995 231 T CA -0.344 61.774 62.100 0.030 0.000 1.009 231 T CB 1.959 70.844 68.868 0.029 0.000 0.955 231 T HN -0.046 nan 8.240 nan 0.000 0.452 232 T N 3.001 117.583 114.554 0.047 0.000 2.770 232 T HA 0.003 4.359 4.350 0.011 0.000 0.263 232 T C 1.038 175.770 174.700 0.054 0.000 1.039 232 T CA 0.890 63.028 62.100 0.062 0.000 1.142 232 T CB -0.066 68.833 68.868 0.051 0.000 0.868 232 T HN 0.382 nan 8.240 nan 0.000 0.435 233 N N 1.101 119.817 118.700 0.027 0.000 2.463 233 N HA 0.379 5.126 4.740 0.011 0.000 0.270 233 N C -0.773 174.742 175.510 0.008 0.000 1.205 233 N CA -0.754 52.299 53.050 0.004 0.000 0.974 233 N CB 0.411 38.881 38.487 -0.028 0.000 1.197 233 N HN 0.081 nan 8.380 nan 0.000 0.504 234 L N 1.345 122.564 121.223 -0.007 0.000 2.418 234 L HA 0.225 4.572 4.340 0.011 0.000 0.274 234 L C -0.213 176.644 176.870 -0.022 0.000 1.135 234 L CA 0.354 55.188 54.840 -0.011 0.000 0.870 234 L CB -0.175 41.869 42.059 -0.024 0.000 1.154 234 L HN 0.369 nan 8.230 nan 0.000 0.462 235 R N 6.011 126.501 120.500 -0.015 0.000 2.445 235 R HA 0.677 5.023 4.340 0.011 0.000 0.308 235 R C -1.229 175.071 176.300 -0.000 0.000 0.961 235 R CA -0.722 55.363 56.100 -0.025 0.000 0.862 235 R CB 1.421 31.692 30.300 -0.049 0.000 1.144 235 R HN 0.620 nan 8.270 nan 0.000 0.447 236 L N 3.727 124.974 121.223 0.041 0.000 2.354 236 L HA 0.559 4.906 4.340 0.011 0.000 0.269 236 L C -2.302 174.615 176.870 0.079 0.000 1.005 236 L CA -2.735 52.163 54.840 0.095 0.000 0.819 236 L CB 2.201 44.380 42.059 0.200 0.000 1.311 236 L HN 0.279 nan 8.230 nan 0.000 0.423 237 P HA 0.007 nan 4.420 nan 0.000 0.267 237 P C 0.235 177.618 177.300 0.140 0.000 1.200 237 P CA -0.197 62.950 63.100 0.079 0.000 0.772 237 P CB 0.716 32.486 31.700 0.118 0.000 0.855 238 K N 3.087 123.553 120.400 0.110 0.000 2.049 238 K HA -0.282 4.045 4.320 0.011 0.000 0.219 238 K C 1.487 178.200 176.600 0.188 0.000 1.056 238 K CA 2.131 58.505 56.287 0.145 0.000 0.946 238 K CB -0.207 32.352 32.500 0.099 0.000 0.723 238 K HN 0.277 nan 8.250 nan 0.000 0.453 239 K N -0.061 120.417 120.400 0.131 0.000 2.097 239 K HA -0.105 4.222 4.320 0.011 0.000 0.206 239 K C 2.059 178.718 176.600 0.099 0.000 1.049 239 K CA 1.506 57.846 56.287 0.088 0.000 0.933 239 K CB 0.010 32.529 32.500 0.031 0.000 0.717 239 K HN 0.058 nan 8.250 nan 0.000 0.442 240 V N 0.901 120.898 119.914 0.138 0.000 2.379 240 V HA -0.204 3.923 4.120 0.011 0.000 0.245 240 V C 1.936 178.119 176.094 0.149 0.000 1.044 240 V CA 1.423 63.820 62.300 0.162 0.000 1.036 240 V CB -0.525 31.439 31.823 0.234 0.000 0.664 240 V HN 0.208 nan 8.190 nan 0.000 0.453 241 F N 1.550 121.531 119.950 0.052 0.000 2.126 241 F HA -0.206 4.327 4.527 0.009 0.000 0.299 241 F C 2.320 178.148 175.800 0.047 0.000 1.096 241 F CA 2.143 60.172 58.000 0.048 0.000 1.255 241 F CB -0.161 38.869 39.000 0.050 0.000 0.997 241 F HN 0.230 nan 8.300 nan 0.000 0.479 242 E N 0.164 120.390 120.200 0.043 0.000 2.072 242 E HA -0.146 4.211 4.350 0.011 0.000 0.191 242 E C 2.408 178.926 176.600 -0.137 0.000 0.985 242 E CA 0.947 57.302 56.400 -0.074 0.000 0.801 242 E CB -0.456 29.275 29.700 0.050 0.000 0.750 242 E HN 0.488 nan 8.360 nan 0.000 0.452 243 A N 1.568 124.350 122.820 -0.064 0.000 1.933 243 A HA -0.115 4.212 4.320 0.011 0.000 0.218 243 A C 2.376 179.898 177.584 -0.103 0.000 1.175 243 A CA 1.683 53.683 52.037 -0.062 0.000 0.628 243 A CB -0.603 18.395 19.000 -0.004 0.000 0.814 243 A HN 0.288 nan 8.150 nan 0.000 0.444 244 A N -0.580 122.165 122.820 -0.125 0.000 1.873 244 A HA 0.015 4.342 4.320 0.011 0.000 0.215 244 A C 2.225 179.685 177.584 -0.206 0.000 1.186 244 A CA 1.736 53.689 52.037 -0.141 0.000 0.616 244 A CB -0.994 17.931 19.000 -0.126 0.000 0.823 244 A HN 0.388 nan 8.150 nan 0.000 0.442 245 V N 0.556 120.256 119.914 -0.356 0.000 2.343 245 V HA -0.294 3.833 4.120 0.011 0.000 0.247 245 V C 2.561 178.388 176.094 -0.445 0.000 1.051 245 V CA 2.446 64.483 62.300 -0.438 0.000 1.036 245 V CB -0.721 30.726 31.823 -0.628 0.000 0.654 245 V HN 0.735 nan 8.190 nan 0.000 0.451 246 K N 0.048 120.251 120.400 -0.328 0.000 2.032 246 K HA -0.242 4.085 4.320 0.011 0.000 0.209 246 K C 2.473 178.946 176.600 -0.211 0.000 1.048 246 K CA 2.021 58.151 56.287 -0.261 0.000 0.927 246 K CB -0.389 32.011 32.500 -0.167 0.000 0.712 246 K HN 0.395 nan 8.250 nan 0.000 0.441 247 S N 0.374 115.980 115.700 -0.157 0.000 2.368 247 S HA -0.086 4.391 4.470 0.011 0.000 0.225 247 S C 1.912 176.462 174.600 -0.084 0.000 1.030 247 S CA 1.272 59.414 58.200 -0.096 0.000 0.999 247 S CB -0.264 62.898 63.200 -0.063 0.000 0.844 247 S HN 0.387 nan 8.310 nan 0.000 0.459 248 I N 0.860 121.368 120.570 -0.103 0.000 2.394 248 I HA -0.132 4.044 4.170 0.011 0.000 0.251 248 I C 2.560 178.632 176.117 -0.075 0.000 1.136 248 I CA 0.987 62.288 61.300 0.002 0.000 1.425 248 I CB -0.282 37.785 38.000 0.113 0.000 1.079 248 I HN 0.265 nan 8.210 nan 0.000 0.425 249 K N 1.169 121.351 120.400 -0.364 0.000 2.002 249 K HA -0.163 4.163 4.320 0.011 0.000 0.209 249 K C 2.330 178.859 176.600 -0.118 0.000 1.048 249 K CA 1.670 57.725 56.287 -0.386 0.000 0.930 249 K CB -0.323 31.828 32.500 -0.583 0.000 0.714 249 K HN 0.280 nan 8.250 nan 0.000 0.438 250 A N 1.416 124.167 122.820 -0.114 0.000 1.940 250 A HA -0.176 4.150 4.320 0.011 0.000 0.219 250 A C 2.326 179.900 177.584 -0.017 0.000 1.176 250 A CA 2.047 54.052 52.037 -0.052 0.000 0.631 250 A CB -0.711 18.256 19.000 -0.055 0.000 0.814 250 A HN 0.387 nan 8.150 nan 0.000 0.446 251 A N -0.163 122.652 122.820 -0.008 0.000 2.015 251 A HA 0.034 4.360 4.320 0.011 0.000 0.219 251 A C 2.093 179.669 177.584 -0.014 0.000 1.163 251 A CA 1.875 53.919 52.037 0.012 0.000 0.646 251 A CB -0.537 18.494 19.000 0.052 0.000 0.806 251 A HN 1.056 nan 8.150 nan 0.000 0.448 252 S N -0.402 115.287 115.700 -0.019 0.000 2.574 252 S HA 0.115 4.591 4.470 0.011 0.000 0.242 252 S C 1.214 175.887 174.600 0.122 0.000 0.982 252 S CA 0.520 58.683 58.200 -0.063 0.000 0.977 252 S CB -0.342 62.700 63.200 -0.262 0.000 0.814 252 S HN 0.680 nan 8.310 nan 0.000 0.464 253 S N 0.937 116.688 115.700 0.084 0.000 2.500 253 S HA -0.123 4.353 4.470 0.011 0.000 0.239 253 S C 1.593 176.244 174.600 0.085 0.000 0.989 253 S CA 1.179 59.443 58.200 0.106 0.000 0.951 253 S CB -1.228 62.001 63.200 0.047 0.000 0.759 253 S HN 0.507 nan 8.310 nan 0.000 0.523 254 T N 2.284 116.870 114.554 0.053 0.000 2.653 254 T HA -0.106 4.251 4.350 0.011 0.000 0.268 254 T C 0.799 175.513 174.700 0.022 0.000 1.035 254 T CA 1.464 63.578 62.100 0.023 0.000 1.154 254 T CB -0.245 68.621 68.868 -0.004 0.000 0.862 254 T HN 0.662 nan 8.240 nan 0.000 0.441 255 E N 0.385 120.614 120.200 0.049 0.000 2.243 255 E HA 0.490 4.847 4.350 0.011 0.000 0.260 255 E C -0.461 176.063 176.600 -0.127 0.000 0.985 255 E CA -0.727 55.624 56.400 -0.081 0.000 0.858 255 E CB 1.532 31.130 29.700 -0.170 0.000 1.210 255 E HN 0.062 nan 8.360 nan 0.000 0.411 256 K N 1.432 121.634 120.400 -0.331 0.000 2.244 256 K HA 0.421 4.747 4.320 0.011 0.000 0.260 256 K C -1.608 174.711 176.600 -0.469 0.000 0.951 256 K CA -0.372 55.799 56.287 -0.193 0.000 0.826 256 K CB 0.624 33.067 32.500 -0.094 0.000 1.108 256 K HN 0.260 nan 8.250 nan 0.000 0.433 257 F N 3.459 123.461 119.950 0.087 0.000 2.551 257 F HA 0.397 4.930 4.527 0.010 0.000 0.316 257 F C -1.917 173.933 175.800 0.083 0.000 1.089 257 F CA -2.404 55.569 58.000 -0.045 0.000 0.915 257 F CB 1.334 40.235 39.000 -0.166 0.000 1.186 257 F HN 0.448 nan 8.300 nan 0.000 0.456 258 P HA 0.035 nan 4.420 nan 0.000 0.266 258 P C 0.188 177.677 177.300 0.314 0.000 1.195 258 P CA 0.116 63.328 63.100 0.187 0.000 0.768 258 P CB 0.766 32.531 31.700 0.108 0.000 0.838 259 D N 1.564 122.160 120.400 0.327 0.000 2.310 259 D HA -0.073 4.573 4.640 0.011 0.000 0.212 259 D C 1.954 178.449 176.300 0.326 0.000 0.965 259 D CA 1.375 55.630 54.000 0.425 0.000 0.879 259 D CB -0.419 40.553 40.800 0.285 0.000 0.921 259 D HN 0.491 nan 8.370 nan 0.000 0.510 260 G N -0.822 108.113 108.800 0.226 0.000 2.534 260 G HA2 -0.199 3.768 3.960 0.011 0.000 0.217 260 G HA3 -0.199 3.768 3.960 0.011 0.000 0.217 260 G C 1.257 176.256 174.900 0.164 0.000 1.128 260 G CA 0.213 45.418 45.100 0.176 0.000 0.784 260 G HN 0.344 nan 8.290 nan 0.000 0.542 261 F N 0.496 120.428 119.950 -0.030 0.000 2.146 261 F HA 0.032 4.565 4.527 0.011 0.000 0.298 261 F C 1.982 177.657 175.800 -0.209 0.000 1.096 261 F CA 0.857 58.742 58.000 -0.192 0.000 1.275 261 F CB -0.250 38.501 39.000 -0.415 0.000 1.008 261 F HN 0.217 nan 8.300 nan 0.000 0.480 262 W N 0.555 121.817 121.300 -0.064 0.000 2.825 262 W HA 0.062 4.728 4.660 0.010 0.000 0.243 262 W C 1.279 177.882 176.519 0.141 0.000 1.293 262 W CA 0.192 57.406 57.345 -0.219 0.000 1.403 262 W CB -0.356 29.026 29.460 -0.130 0.000 1.134 262 W HN 0.002 nan 8.180 nan 0.000 0.666 263 L N 0.291 121.680 121.223 0.276 0.000 2.667 263 L HA 0.362 4.709 4.340 0.011 0.000 0.232 263 L C 1.739 178.707 176.870 0.164 0.000 1.138 263 L CA 0.402 55.395 54.840 0.255 0.000 0.921 263 L CB -0.556 41.617 42.059 0.189 0.000 1.180 263 L HN 0.167 nan 8.230 nan 0.000 0.487 264 G N 0.626 109.497 108.800 0.119 0.000 2.153 264 G HA2 -0.293 3.673 3.960 0.011 0.000 0.252 264 G HA3 -0.293 3.673 3.960 0.011 0.000 0.252 264 G C 0.628 175.560 174.900 0.053 0.000 0.994 264 G CA 0.840 45.977 45.100 0.062 0.000 0.698 264 G HN 0.510 nan 8.290 nan 0.000 0.521 265 E N -0.483 119.757 120.200 0.066 0.000 2.075 265 E HA 0.115 4.471 4.350 0.011 0.000 0.193 265 E C 1.210 177.860 176.600 0.083 0.000 0.950 265 E CA 0.140 56.583 56.400 0.072 0.000 0.859 265 E CB 0.066 29.812 29.700 0.078 0.000 0.846 265 E HN 0.646 nan 8.360 nan 0.000 0.467 266 Q N 1.662 121.528 119.800 0.109 0.000 2.293 266 Q HA 0.303 4.650 4.340 0.011 0.000 0.251 266 Q C -0.374 175.745 176.000 0.200 0.000 0.930 266 Q CA -0.296 55.581 55.803 0.123 0.000 0.893 266 Q CB 1.000 29.809 28.738 0.119 0.000 1.215 266 Q HN 0.209 nan 8.270 nan 0.000 0.425 267 L N -0.601 120.704 121.223 0.138 0.000 2.307 267 L HA 0.722 5.069 4.340 0.011 0.000 0.282 267 L C -0.319 176.570 176.870 0.031 0.000 1.051 267 L CA -1.063 53.874 54.840 0.161 0.000 0.804 267 L CB 0.944 43.051 42.059 0.080 0.000 1.197 267 L HN 0.316 nan 8.230 nan 0.000 0.431 268 V N 3.367 123.255 119.914 -0.044 0.000 2.743 268 V HA 0.553 4.679 4.120 0.011 0.000 0.301 268 V C -0.214 175.621 176.094 -0.432 0.000 1.057 268 V CA -0.128 61.921 62.300 -0.419 0.000 1.006 268 V CB 1.510 32.839 31.823 -0.824 0.000 1.024 268 V HN 1.073 nan 8.190 nan 0.000 0.473 269 c N 5.013 123.245 118.600 -0.612 0.000 2.889 269 c HA 0.746 5.322 4.570 0.011 0.000 0.307 269 c C -0.951 172.771 174.090 -0.613 0.000 1.251 269 c CA -1.076 54.996 56.329 -0.430 0.000 1.593 269 c CB 1.664 44.034 42.510 -0.233 0.000 2.104 269 c HN 0.929 nan 8.230 nan 0.000 0.476 270 W N 0.557 121.856 121.300 -0.002 0.000 3.083 270 W HA 0.410 5.077 4.660 0.011 0.000 0.333 270 W C -0.369 176.142 176.519 -0.013 0.000 1.217 270 W CA -0.464 56.873 57.345 -0.013 0.000 1.170 270 W CB 1.188 30.646 29.460 -0.004 0.000 1.437 270 W HN 0.733 nan 8.180 nan 0.000 0.557 271 Q N 1.597 121.531 119.800 0.224 0.000 2.349 271 Q HA 0.309 4.655 4.340 0.011 0.000 0.287 271 Q C 0.417 176.493 176.000 0.126 0.000 1.044 271 Q CA 0.197 56.074 55.803 0.123 0.000 0.918 271 Q CB 0.895 29.688 28.738 0.090 0.000 1.242 271 Q HN 0.445 nan 8.270 nan 0.000 0.405 272 A N 3.299 126.172 122.820 0.088 0.000 2.583 272 A HA 0.280 4.607 4.320 0.011 0.000 0.249 272 A C 1.176 178.815 177.584 0.092 0.000 1.035 272 A CA 0.827 52.916 52.037 0.088 0.000 0.777 272 A CB -0.921 18.114 19.000 0.059 0.000 0.942 272 A HN 1.421 nan 8.150 nan 0.000 0.516 273 G N 1.893 110.763 108.800 0.117 0.000 2.143 273 G HA2 -0.211 3.756 3.960 0.011 0.000 0.248 273 G HA3 -0.211 3.756 3.960 0.011 0.000 0.248 273 G C 0.674 175.617 174.900 0.071 0.000 0.991 273 G CA 1.296 46.462 45.100 0.110 0.000 0.689 273 G HN 2.241 nan 8.290 nan 0.000 0.522 274 T N -2.831 111.749 114.554 0.045 0.000 3.091 274 T HA 0.399 4.756 4.350 0.011 0.000 0.277 274 T C 0.815 175.379 174.700 -0.227 0.000 0.996 274 T CA 0.836 62.918 62.100 -0.030 0.000 0.897 274 T CB 0.458 69.341 68.868 0.025 0.000 1.109 274 T HN 0.383 nan 8.240 nan 0.000 0.534 275 T N 5.941 120.299 114.554 -0.327 0.000 2.871 275 T HA 0.192 4.549 4.350 0.011 0.000 0.296 275 T C -2.226 171.877 174.700 -0.994 0.000 0.998 275 T CA -0.465 61.076 62.100 -0.932 0.000 1.162 275 T CB 0.660 68.856 68.868 -1.119 0.000 0.947 275 T HN 0.234 nan 8.240 nan 0.000 0.536 276 P HA 0.161 nan 4.420 nan 0.000 0.219 276 P C 0.173 177.323 177.300 -0.250 0.000 1.832 276 P CA -0.457 62.334 63.100 -0.514 0.000 1.014 276 P CB -0.255 31.171 31.700 -0.456 0.000 1.939 277 W N 2.179 123.458 121.300 -0.035 0.000 2.325 277 W HA -0.282 4.384 4.660 0.011 0.000 0.299 277 W C 2.030 178.669 176.519 0.201 0.000 1.215 277 W CA 1.430 58.831 57.345 0.094 0.000 1.244 277 W CB -1.373 28.103 29.460 0.026 0.000 1.140 277 W HN 0.294 nan 8.180 nan 0.000 0.523 278 N N 1.592 120.543 118.700 0.419 0.000 2.348 278 N HA -0.212 4.535 4.740 0.011 0.000 0.185 278 N C 1.378 177.039 175.510 0.252 0.000 1.019 278 N CA 1.995 55.305 53.050 0.434 0.000 0.880 278 N CB -1.175 37.483 38.487 0.285 0.000 0.965 278 N HN 0.435 nan 8.380 nan 0.000 0.437 279 I N -4.556 116.065 120.570 0.084 0.000 3.578 279 I HA 0.268 4.445 4.170 0.011 0.000 0.295 279 I C -0.513 175.499 176.117 -0.174 0.000 1.280 279 I CA -0.229 61.017 61.300 -0.089 0.000 1.347 279 I CB -0.178 37.677 38.000 -0.242 0.000 1.051 279 I HN -0.183 nan 8.210 nan 0.000 0.460 280 F N 4.150 124.225 119.950 0.207 0.000 2.408 280 F HA 0.551 5.084 4.527 0.010 0.000 0.344 280 F C -2.087 173.867 175.800 0.257 0.000 1.112 280 F CA -2.897 55.262 58.000 0.266 0.000 1.096 280 F CB 0.567 39.738 39.000 0.285 0.000 1.129 280 F HN -0.134 nan 8.300 nan 0.000 0.486 281 P HA 0.183 nan 4.420 nan 0.000 0.277 281 P C -0.690 176.796 177.300 0.310 0.000 1.240 281 P CA -0.292 62.980 63.100 0.285 0.000 0.798 281 P CB 1.430 33.252 31.700 0.204 0.000 0.979 282 V N 0.332 120.351 119.914 0.175 0.000 2.834 282 V HA 0.430 4.557 4.120 0.011 0.000 0.301 282 V C 0.199 176.356 176.094 0.106 0.000 1.066 282 V CA -0.494 61.891 62.300 0.143 0.000 1.052 282 V CB 0.207 32.051 31.823 0.036 0.000 1.021 282 V HN 0.293 nan 8.190 nan 0.000 0.480 283 I N 2.925 123.549 120.570 0.089 0.000 2.378 283 I HA 0.427 4.603 4.170 0.011 0.000 0.291 283 I C 0.061 176.144 176.117 -0.056 0.000 0.992 283 I CA -0.136 61.163 61.300 -0.002 0.000 1.154 283 I CB 1.924 39.897 38.000 -0.045 0.000 1.315 283 I HN 0.685 nan 8.210 nan 0.000 0.448 284 S N 7.142 122.781 115.700 -0.101 0.000 2.456 284 S HA 0.578 5.055 4.470 0.011 0.000 0.316 284 S C -0.362 174.090 174.600 -0.246 0.000 1.089 284 S CA -0.596 57.477 58.200 -0.212 0.000 1.101 284 S CB 0.845 63.907 63.200 -0.230 0.000 0.995 284 S HN 0.340 nan 8.310 nan 0.000 0.468 285 L N 3.992 125.001 121.223 -0.356 0.000 2.272 285 L HA 0.487 4.834 4.340 0.011 0.000 0.289 285 L C -1.130 175.422 176.870 -0.530 0.000 1.032 285 L CA -0.779 53.841 54.840 -0.366 0.000 0.810 285 L CB 0.442 42.284 42.059 -0.362 0.000 1.205 285 L HN 0.578 nan 8.230 nan 0.000 0.422 286 Y N 3.918 123.914 120.300 -0.506 0.000 2.326 286 Y HA 0.509 5.065 4.550 0.011 0.000 0.337 286 Y C 0.098 175.658 175.900 -0.566 0.000 1.023 286 Y CA -0.376 57.377 58.100 -0.578 0.000 1.143 286 Y CB 1.143 39.307 38.460 -0.492 0.000 1.183 286 Y HN 0.371 nan 8.280 nan 0.000 0.485 287 L N 4.289 125.090 121.223 -0.704 0.000 2.334 287 L HA 0.480 4.827 4.340 0.011 0.000 0.273 287 L C 0.096 176.713 176.870 -0.422 0.000 1.013 287 L CA -1.088 53.388 54.840 -0.608 0.000 0.816 287 L CB 1.723 43.271 42.059 -0.851 0.000 1.278 287 L HN 0.628 nan 8.230 nan 0.000 0.431 288 M N 1.566 121.081 119.600 -0.142 0.000 2.251 288 M HA 0.174 4.661 4.480 0.011 0.000 0.343 288 M C 0.462 176.841 176.300 0.132 0.000 1.245 288 M CA 0.506 55.811 55.300 0.008 0.000 1.061 288 M CB 0.664 33.296 32.600 0.054 0.000 1.723 288 M HN 0.739 nan 8.290 nan 0.000 0.449 289 G N 3.318 112.249 108.800 0.218 0.000 2.606 289 G HA2 0.287 4.254 3.960 0.011 0.000 0.262 289 G HA3 0.287 4.254 3.960 0.011 0.000 0.262 289 G C -0.113 174.953 174.900 0.277 0.000 1.394 289 G CA -0.345 44.986 45.100 0.384 0.000 1.044 289 G HN 0.869 nan 8.290 nan 0.000 0.553 290 E N -1.585 118.774 120.200 0.266 0.000 2.452 290 E HA 0.155 4.511 4.350 0.011 0.000 0.197 290 E C 0.703 177.378 176.600 0.125 0.000 1.022 290 E CA -0.005 56.498 56.400 0.172 0.000 0.890 290 E CB 0.890 30.673 29.700 0.139 0.000 0.918 290 E HN 0.299 nan 8.360 nan 0.000 0.496 291 V N -1.733 118.265 119.914 0.141 0.000 3.046 291 V HA 0.424 4.551 4.120 0.011 0.000 0.316 291 V C 0.166 176.320 176.094 0.100 0.000 1.104 291 V CA -1.032 61.330 62.300 0.104 0.000 1.006 291 V CB 1.681 33.562 31.823 0.097 0.000 1.058 291 V HN -0.181 nan 8.190 nan 0.000 0.440 292 T N 3.585 118.184 114.554 0.075 0.000 2.933 292 T HA 0.099 4.456 4.350 0.011 0.000 0.306 292 T C 0.743 175.486 174.700 0.072 0.000 1.045 292 T CA 1.294 63.432 62.100 0.065 0.000 1.143 292 T CB -0.537 68.360 68.868 0.048 0.000 1.003 292 T HN 1.067 nan 8.240 nan 0.000 0.540 293 N N 1.124 119.865 118.700 0.067 0.000 2.708 293 N HA -0.156 4.590 4.740 0.011 0.000 0.251 293 N C -0.164 175.401 175.510 0.093 0.000 1.123 293 N CA 0.919 54.009 53.050 0.067 0.000 0.739 293 N CB -0.592 37.927 38.487 0.054 0.000 1.113 293 N HN 0.741 nan 8.380 nan 0.000 0.561 294 Q N 0.564 120.436 119.800 0.120 0.000 2.342 294 Q HA 0.615 4.962 4.340 0.011 0.000 0.267 294 Q C -0.452 175.664 176.000 0.193 0.000 1.038 294 Q CA -0.269 55.636 55.803 0.170 0.000 0.832 294 Q CB 1.901 30.760 28.738 0.201 0.000 1.323 294 Q HN 0.301 nan 8.270 nan 0.000 0.448 295 S N 2.256 118.089 115.700 0.222 0.000 2.794 295 S HA 0.892 5.368 4.470 0.011 0.000 0.299 295 S C -0.853 173.899 174.600 0.254 0.000 1.179 295 S CA -0.646 57.659 58.200 0.174 0.000 0.838 295 S CB 1.391 64.623 63.200 0.054 0.000 1.206 295 S HN 0.628 nan 8.310 nan 0.000 0.523 296 F N -1.391 118.535 119.950 -0.041 0.000 2.686 296 F HA 0.850 5.384 4.527 0.012 0.000 0.311 296 F C -0.973 174.530 175.800 -0.495 0.000 1.128 296 F CA -1.209 56.629 58.000 -0.271 0.000 0.946 296 F CB 1.262 39.921 39.000 -0.568 0.000 1.336 296 F HN 0.974 nan 8.300 nan 0.000 0.457 297 R N 2.620 122.763 120.500 -0.595 0.000 2.740 297 R HA 0.850 5.196 4.340 0.011 0.000 0.282 297 R C -1.370 174.608 176.300 -0.536 0.000 0.969 297 R CA -0.937 54.599 56.100 -0.939 0.000 0.918 297 R CB 2.509 31.834 30.300 -1.627 0.000 1.175 297 R HN 0.993 nan 8.270 nan 0.000 0.464 298 I N -0.430 119.782 120.570 -0.596 0.000 2.441 298 I HA 0.475 4.652 4.170 0.011 0.000 0.295 298 I C -0.996 174.946 176.117 -0.292 0.000 0.994 298 I CA -0.744 60.281 61.300 -0.459 0.000 1.144 298 I CB 2.350 39.855 38.000 -0.824 0.000 1.314 298 I HN 0.511 nan 8.210 nan 0.000 0.445 299 T N 7.067 121.583 114.554 -0.064 0.000 2.771 299 T HA 0.554 4.911 4.350 0.011 0.000 0.281 299 T C -0.055 174.717 174.700 0.118 0.000 0.982 299 T CA -0.382 61.703 62.100 -0.024 0.000 0.978 299 T CB 1.315 70.151 68.868 -0.053 0.000 0.930 299 T HN 0.337 nan 8.240 nan 0.000 0.447 300 I N 4.183 124.806 120.570 0.087 0.000 2.354 300 I HA 0.386 4.562 4.170 0.011 0.000 0.292 300 I C 0.253 176.435 176.117 0.108 0.000 0.989 300 I CA -0.873 60.508 61.300 0.136 0.000 1.188 300 I CB 0.889 38.995 38.000 0.177 0.000 1.342 300 I HN 0.482 nan 8.210 nan 0.000 0.457 301 L N 7.654 128.879 121.223 0.004 0.000 2.421 301 L HA 0.329 4.676 4.340 0.011 0.000 0.263 301 L C -0.964 175.795 176.870 -0.185 0.000 1.122 301 L CA -1.425 53.364 54.840 -0.084 0.000 0.804 301 L CB 0.688 42.616 42.059 -0.218 0.000 1.150 301 L HN 0.343 nan 8.230 nan 0.000 0.457 302 P HA -0.184 nan 4.420 nan 0.000 0.219 302 P C 0.895 177.812 177.300 -0.638 0.000 1.146 302 P CA 1.160 63.767 63.100 -0.822 0.000 0.808 302 P CB 0.232 31.814 31.700 -0.197 0.000 0.779 303 Q N -0.465 118.975 119.800 -0.600 0.000 2.443 303 Q HA -0.136 4.211 4.340 0.011 0.000 0.213 303 Q C 2.215 178.041 176.000 -0.290 0.000 0.982 303 Q CA 1.326 56.744 55.803 -0.643 0.000 0.894 303 Q CB -0.548 27.727 28.738 -0.771 0.000 0.947 303 Q HN 0.486 nan 8.270 nan 0.000 0.480 304 Q N -1.773 117.876 119.800 -0.252 0.000 2.387 304 Q HA -0.004 4.342 4.340 0.011 0.000 0.212 304 Q C 0.783 176.789 176.000 0.010 0.000 0.925 304 Q CA 0.599 56.355 55.803 -0.078 0.000 0.901 304 Q CB 0.349 29.080 28.738 -0.011 0.000 1.020 304 Q HN 0.669 nan 8.270 nan 0.000 0.545 305 Y N -1.506 118.796 120.300 0.003 0.000 2.468 305 Y HA 0.422 4.979 4.550 0.011 0.000 0.268 305 Y C -0.008 175.889 175.900 -0.004 0.000 1.177 305 Y CA -0.321 57.760 58.100 -0.032 0.000 1.265 305 Y CB 0.078 38.499 38.460 -0.066 0.000 1.103 305 Y HN -0.180 nan 8.280 nan 0.000 0.522 306 L N 3.123 124.309 121.223 -0.062 0.000 2.313 306 L HA 0.439 4.785 4.340 0.011 0.000 0.273 306 L C -0.038 176.967 176.870 0.226 0.000 1.028 306 L CA -0.599 54.296 54.840 0.091 0.000 0.871 306 L CB 1.104 43.106 42.059 -0.095 0.000 1.242 306 L HN 0.135 nan 8.230 nan 0.000 0.434 307 R N 5.660 126.306 120.500 0.244 0.000 2.298 307 R HA 0.318 4.665 4.340 0.011 0.000 0.310 307 R C -2.300 174.192 176.300 0.320 0.000 1.068 307 R CA -1.404 54.839 56.100 0.238 0.000 0.957 307 R CB 0.981 31.367 30.300 0.144 0.000 1.003 307 R HN 0.211 nan 8.270 nan 0.000 0.454 308 P HA 0.006 nan 4.420 nan 0.000 0.271 308 P C -0.855 176.467 177.300 0.037 0.000 1.220 308 P CA -0.073 63.105 63.100 0.131 0.000 0.768 308 P CB 1.159 32.942 31.700 0.139 0.000 0.848 309 V N 0.109 119.999 119.914 -0.040 0.000 3.040 309 V HA 0.499 4.626 4.120 0.011 0.000 0.312 309 V C -0.120 175.940 176.094 -0.056 0.000 1.115 309 V CA -1.221 61.066 62.300 -0.022 0.000 0.998 309 V CB 2.084 33.913 31.823 0.011 0.000 1.042 309 V HN 0.280 nan 8.190 nan 0.000 0.433 310 E N 1.628 121.806 120.200 -0.036 0.000 2.414 310 E HA 0.104 4.461 4.350 0.011 0.000 0.263 310 E C -0.558 176.016 176.600 -0.043 0.000 1.000 310 E CA 0.244 56.621 56.400 -0.039 0.000 0.914 310 E CB 0.820 30.504 29.700 -0.027 0.000 0.948 310 E HN 0.936 nan 8.360 nan 0.000 0.444 311 D N 1.230 121.600 120.400 -0.050 0.000 2.425 311 D HA -0.050 4.597 4.640 0.011 0.000 0.247 311 D C 1.112 177.391 176.300 -0.035 0.000 1.147 311 D CA -0.178 53.792 54.000 -0.049 0.000 0.879 311 D CB 0.861 41.632 40.800 -0.050 0.000 1.179 311 D HN 0.199 nan 8.370 nan 0.000 0.456 312 V N 1.503 121.398 119.914 -0.032 0.000 3.444 312 V HA 0.300 4.426 4.120 0.011 0.000 0.271 312 V C 0.749 176.829 176.094 -0.022 0.000 1.188 312 V CA 0.983 63.269 62.300 -0.023 0.000 1.168 312 V CB -1.426 30.386 31.823 -0.018 0.000 0.810 312 V HN 0.541 nan 8.190 nan 0.000 0.500 313 A N 0.009 122.813 122.820 -0.026 0.000 3.042 313 A HA 0.693 5.019 4.320 0.011 0.000 0.229 313 A C 0.656 178.227 177.584 -0.021 0.000 1.185 313 A CA 0.309 52.332 52.037 -0.023 0.000 0.844 313 A CB 0.836 19.820 19.000 -0.027 0.000 1.403 313 A HN 0.158 nan 8.150 nan 0.000 0.555 314 T N 0.963 115.506 114.554 -0.019 0.000 3.260 314 T HA 0.404 4.760 4.350 0.011 0.000 0.254 314 T C -0.269 174.421 174.700 -0.016 0.000 0.951 314 T CA 0.144 62.235 62.100 -0.016 0.000 0.918 314 T CB -1.075 67.785 68.868 -0.012 0.000 1.098 314 T HN 0.453 nan 8.240 nan 0.000 0.563 315 S N 1.481 117.168 115.700 -0.021 0.000 2.541 315 S HA 0.299 4.775 4.470 0.011 0.000 0.283 315 S C 0.691 175.281 174.600 -0.017 0.000 1.196 315 S CA -0.702 57.486 58.200 -0.020 0.000 1.062 315 S CB 1.548 64.731 63.200 -0.029 0.000 1.009 315 S HN 0.515 nan 8.310 nan 0.000 0.502 316 Q N 1.007 120.802 119.800 -0.008 0.000 2.239 316 Q HA 0.112 4.458 4.340 0.011 0.000 0.219 316 Q C -0.813 175.190 176.000 0.005 0.000 0.901 316 Q CA -0.003 55.799 55.803 -0.001 0.000 0.949 316 Q CB -0.099 28.642 28.738 0.006 0.000 1.038 316 Q HN 0.576 nan 8.270 nan 0.000 0.458 317 D N 0.678 121.075 120.400 -0.005 0.000 2.312 317 D HA 0.112 4.759 4.640 0.011 0.000 0.248 317 D C -0.595 175.696 176.300 -0.016 0.000 1.086 317 D CA -0.161 53.843 54.000 0.007 0.000 0.948 317 D CB 0.833 41.628 40.800 -0.009 0.000 1.162 317 D HN -0.084 nan 8.370 nan 0.000 0.446 318 D N 0.552 120.965 120.400 0.022 0.000 2.313 318 D HA 0.248 4.894 4.640 0.011 0.000 0.239 318 D C -0.589 175.583 176.300 -0.213 0.000 1.142 318 D CA -0.183 53.767 54.000 -0.083 0.000 0.847 318 D CB 0.457 41.317 40.800 0.100 0.000 1.082 318 D HN 0.191 nan 8.370 nan 0.000 0.480 319 c N 2.822 121.164 118.600 -0.429 0.000 2.493 319 c HA 0.652 5.228 4.570 0.011 0.000 0.326 319 c C -0.575 173.185 174.090 -0.550 0.000 1.200 319 c CA -0.781 55.341 56.329 -0.345 0.000 1.739 319 c CB 0.113 42.520 42.510 -0.173 0.000 2.300 319 c HN 0.532 nan 8.230 nan 0.000 0.500 320 Y N -0.026 120.342 120.300 0.113 0.000 2.562 320 Y HA 0.534 5.090 4.550 0.010 0.000 0.345 320 Y C 0.061 176.103 175.900 0.237 0.000 1.045 320 Y CA -0.910 57.302 58.100 0.187 0.000 1.028 320 Y CB 1.313 39.927 38.460 0.257 0.000 1.297 320 Y HN 0.456 nan 8.280 nan 0.000 0.463 321 K N 1.300 121.912 120.400 0.354 0.000 2.203 321 K HA 0.376 4.703 4.320 0.011 0.000 0.251 321 K C -1.399 175.320 176.600 0.198 0.000 0.944 321 K CA -0.970 55.472 56.287 0.257 0.000 0.829 321 K CB 1.685 34.269 32.500 0.139 0.000 1.125 321 K HN 0.520 nan 8.250 nan 0.000 0.430 322 F N 1.943 121.715 119.950 -0.297 0.000 2.502 322 F HA 0.146 4.679 4.527 0.010 0.000 0.371 322 F C 0.438 176.194 175.800 -0.073 0.000 1.083 322 F CA -0.498 57.293 58.000 -0.348 0.000 1.174 322 F CB 0.448 38.920 39.000 -0.880 0.000 1.096 322 F HN 0.607 nan 8.300 nan 0.000 0.545 323 A N 7.778 130.444 122.820 -0.256 0.000 2.577 323 A HA 0.407 4.733 4.320 0.011 0.000 0.280 323 A C 0.072 177.478 177.584 -0.297 0.000 1.331 323 A CA -0.241 51.693 52.037 -0.172 0.000 0.935 323 A CB -0.956 18.037 19.000 -0.011 0.000 1.082 323 A HN 0.609 nan 8.150 nan 0.000 0.525 324 I N 1.354 121.510 120.570 -0.690 0.000 2.406 324 I HA 0.394 4.570 4.170 0.011 0.000 0.290 324 I C 0.020 176.074 176.117 -0.104 0.000 0.999 324 I CA -0.385 60.648 61.300 -0.445 0.000 1.124 324 I CB 2.187 39.805 38.000 -0.637 0.000 1.289 324 I HN 0.303 nan 8.210 nan 0.000 0.441 325 S N 4.444 120.139 115.700 -0.009 0.000 2.627 325 S HA 0.465 4.942 4.470 0.011 0.000 0.283 325 S C -0.864 173.460 174.600 -0.461 0.000 1.127 325 S CA -0.904 57.201 58.200 -0.158 0.000 0.863 325 S CB 2.004 65.124 63.200 -0.134 0.000 1.121 325 S HN 0.651 nan 8.310 nan 0.000 0.479 326 Q N 0.675 119.883 119.800 -0.988 0.000 2.327 326 Q HA 0.535 4.881 4.340 0.011 0.000 0.254 326 Q C -0.554 175.250 176.000 -0.328 0.000 0.952 326 Q CA -0.219 55.091 55.803 -0.821 0.000 0.884 326 Q CB 0.934 29.135 28.738 -0.895 0.000 1.224 326 Q HN 0.769 nan 8.270 nan 0.000 0.422 327 S N 1.008 116.595 115.700 -0.189 0.000 2.568 327 S HA 0.427 4.903 4.470 0.011 0.000 0.293 327 S C -0.157 174.380 174.600 -0.105 0.000 1.089 327 S CA -0.177 57.948 58.200 -0.125 0.000 0.945 327 S CB 1.612 64.752 63.200 -0.098 0.000 1.077 327 S HN 0.725 nan 8.310 nan 0.000 0.485 328 S N 0.857 116.494 115.700 -0.105 0.000 2.629 328 S HA 0.155 4.631 4.470 0.011 0.000 0.236 328 S C 0.666 175.168 174.600 -0.163 0.000 1.010 328 S CA 0.366 58.498 58.200 -0.113 0.000 0.981 328 S CB -0.153 63.002 63.200 -0.076 0.000 0.919 328 S HN 0.880 nan 8.310 nan 0.000 0.514 329 T N -1.988 112.469 114.554 -0.160 0.000 3.288 329 T HA 0.636 4.992 4.350 0.011 0.000 0.293 329 T C 0.821 175.392 174.700 -0.214 0.000 1.008 329 T CA 0.042 62.033 62.100 -0.183 0.000 0.929 329 T CB 0.186 68.973 68.868 -0.136 0.000 1.152 329 T HN 1.274 nan 8.240 nan 0.000 0.517 330 G N 0.980 109.655 108.800 -0.209 0.000 2.498 330 G HA2 0.052 4.018 3.960 0.011 0.000 0.651 330 G HA3 0.052 4.018 3.960 0.011 0.000 0.651 330 G C -0.579 174.260 174.900 -0.102 0.000 1.284 330 G CA -0.685 44.314 45.100 -0.169 0.000 0.950 330 G HN 0.405 nan 8.290 nan 0.000 0.511 331 T N 0.136 114.656 114.554 -0.057 0.000 2.884 331 T HA 0.500 4.857 4.350 0.011 0.000 0.298 331 T C 0.326 174.994 174.700 -0.054 0.000 0.998 331 T CA 0.052 62.135 62.100 -0.029 0.000 1.124 331 T CB 1.355 70.227 68.868 0.006 0.000 0.931 331 T HN 1.073 nan 8.240 nan 0.000 0.531 332 V N 5.050 124.940 119.914 -0.040 0.000 2.407 332 V HA 0.335 4.462 4.120 0.011 0.000 0.291 332 V C -0.021 176.076 176.094 0.006 0.000 1.018 332 V CA -0.729 61.554 62.300 -0.029 0.000 0.842 332 V CB 1.455 33.256 31.823 -0.036 0.000 0.996 332 V HN 0.895 nan 8.190 nan 0.000 0.426 333 M N 4.682 124.301 119.600 0.033 0.000 2.435 333 M HA 0.404 4.890 4.480 0.011 0.000 0.344 333 M C 0.902 177.255 176.300 0.088 0.000 1.329 333 M CA 0.155 55.490 55.300 0.058 0.000 1.320 333 M CB 0.592 33.237 32.600 0.075 0.000 1.309 333 M HN 0.805 nan 8.290 nan 0.000 0.451 334 G N 0.945 109.789 108.800 0.073 0.000 2.510 334 G HA2 0.517 4.483 3.960 0.011 0.000 0.280 334 G HA3 0.517 4.483 3.960 0.011 0.000 0.280 334 G C 0.863 175.827 174.900 0.107 0.000 1.386 334 G CA -0.081 45.068 45.100 0.082 0.000 1.047 334 G HN 0.720 nan 8.290 nan 0.000 0.527 335 A N -1.052 121.836 122.820 0.112 0.000 1.948 335 A HA -0.079 4.247 4.320 0.011 0.000 0.220 335 A C 2.569 180.237 177.584 0.140 0.000 1.177 335 A CA 3.072 55.191 52.037 0.136 0.000 0.636 335 A CB -1.010 18.123 19.000 0.223 0.000 0.815 335 A HN 1.358 nan 8.150 nan 0.000 0.449 336 V N -2.319 117.671 119.914 0.126 0.000 2.759 336 V HA -0.147 3.979 4.120 0.011 0.000 0.256 336 V C 2.059 178.229 176.094 0.128 0.000 1.080 336 V CA 1.797 64.167 62.300 0.116 0.000 1.101 336 V CB -0.777 31.105 31.823 0.098 0.000 0.698 336 V HN 0.516 nan 8.190 nan 0.000 0.477 337 I N -0.545 120.116 120.570 0.151 0.000 2.400 337 I HA -0.077 4.100 4.170 0.011 0.000 0.248 337 I C 2.681 179.004 176.117 0.344 0.000 1.109 337 I CA 1.622 63.056 61.300 0.222 0.000 1.425 337 I CB -0.174 37.928 38.000 0.170 0.000 1.094 337 I HN 0.277 nan 8.210 nan 0.000 0.425 338 M N 0.217 119.975 119.600 0.263 0.000 2.296 338 M HA -0.115 4.372 4.480 0.011 0.000 0.265 338 M C 0.450 176.866 176.300 0.193 0.000 1.064 338 M CA 1.075 56.540 55.300 0.275 0.000 1.109 338 M CB -0.423 32.262 32.600 0.141 0.000 1.396 338 M HN 0.096 nan 8.290 nan 0.000 0.430 339 E N 0.611 120.871 120.200 0.101 0.000 2.480 339 E HA 0.098 4.454 4.350 0.011 0.000 0.258 339 E C 0.945 177.491 176.600 -0.090 0.000 0.984 339 E CA 0.513 56.926 56.400 0.022 0.000 0.930 339 E CB 0.167 29.899 29.700 0.053 0.000 0.936 339 E HN 0.523 nan 8.360 nan 0.000 0.466 340 G N 3.079 111.806 108.800 -0.122 0.000 2.176 340 G HA2 -0.290 3.676 3.960 0.011 0.000 0.253 340 G HA3 -0.290 3.676 3.960 0.011 0.000 0.253 340 G C -0.169 174.403 174.900 -0.546 0.000 0.979 340 G CA -0.228 44.698 45.100 -0.290 0.000 0.641 340 G HN 0.451 nan 8.290 nan 0.000 0.530 341 F N -1.042 118.968 119.950 0.100 0.000 2.561 341 F HA 0.681 5.215 4.527 0.011 0.000 0.321 341 F C 0.022 175.903 175.800 0.134 0.000 1.065 341 F CA -1.626 56.451 58.000 0.127 0.000 0.934 341 F CB 1.352 40.459 39.000 0.178 0.000 1.215 341 F HN 0.010 nan 8.300 nan 0.000 0.471 342 Y N 2.223 122.619 120.300 0.159 0.000 2.341 342 Y HA 0.631 5.187 4.550 0.011 0.000 0.340 342 Y C -1.003 174.795 175.900 -0.170 0.000 0.997 342 Y CA -1.247 56.855 58.100 0.003 0.000 1.149 342 Y CB 0.895 39.359 38.460 0.006 0.000 1.171 342 Y HN 0.282 nan 8.280 nan 0.000 0.494 343 V N 7.318 126.908 119.914 -0.541 0.000 2.409 343 V HA 0.388 4.514 4.120 0.011 0.000 0.291 343 V C -0.769 174.777 176.094 -0.913 0.000 1.020 343 V CA -1.017 60.792 62.300 -0.819 0.000 0.848 343 V CB 1.444 32.827 31.823 -0.734 0.000 0.990 343 V HN 0.552 nan 8.190 nan 0.000 0.430 344 V N 5.463 124.790 119.914 -0.978 0.000 2.350 344 V HA 0.425 4.551 4.120 0.011 0.000 0.276 344 V C -0.442 175.163 176.094 -0.815 0.000 1.028 344 V CA -0.314 61.545 62.300 -0.736 0.000 0.860 344 V CB 1.140 32.669 31.823 -0.489 0.000 0.990 344 V HN 0.716 nan 8.190 nan 0.000 0.453 345 F N 2.911 122.366 119.950 -0.825 0.000 2.451 345 F HA 0.282 4.815 4.527 0.010 0.000 0.356 345 F C 0.792 176.239 175.800 -0.589 0.000 1.178 345 F CA -0.414 57.030 58.000 -0.927 0.000 1.210 345 F CB 0.460 38.358 39.000 -1.837 0.000 1.504 345 F HN 0.436 nan 8.300 nan 0.000 0.598 346 D N 2.785 123.075 120.400 -0.184 0.000 2.619 346 D HA 0.113 4.760 4.640 0.011 0.000 0.224 346 D C 1.426 177.752 176.300 0.044 0.000 1.133 346 D CA 0.023 53.990 54.000 -0.056 0.000 1.017 346 D CB 0.208 40.986 40.800 -0.036 0.000 1.077 346 D HN 0.409 nan 8.370 nan 0.000 0.503 347 R N 1.330 121.892 120.500 0.103 0.000 2.127 347 R HA -0.118 4.228 4.340 0.011 0.000 0.238 347 R C 2.111 178.526 176.300 0.191 0.000 1.134 347 R CA 1.449 57.700 56.100 0.252 0.000 0.975 347 R CB -0.071 30.416 30.300 0.312 0.000 0.865 347 R HN 0.339 nan 8.270 nan 0.000 0.447 348 A N 1.109 124.009 122.820 0.132 0.000 1.940 348 A HA -0.147 4.179 4.320 0.011 0.000 0.219 348 A C 1.708 179.323 177.584 0.052 0.000 1.176 348 A CA 1.303 53.396 52.037 0.094 0.000 0.631 348 A CB -0.161 18.883 19.000 0.073 0.000 0.814 348 A HN 0.228 nan 8.150 nan 0.000 0.446 349 R N -1.303 119.211 120.500 0.022 0.000 2.546 349 R HA 0.203 4.550 4.340 0.011 0.000 0.320 349 R C -0.526 175.778 176.300 0.006 0.000 1.021 349 R CA -0.119 55.971 56.100 -0.018 0.000 1.088 349 R CB 0.188 30.428 30.300 -0.100 0.000 1.278 349 R HN 0.410 nan 8.270 nan 0.000 0.557 350 K N 1.733 122.173 120.400 0.067 0.000 3.257 350 K HA -0.246 4.081 4.320 0.011 0.000 0.270 350 K C -0.606 176.057 176.600 0.105 0.000 0.984 350 K CA 1.007 57.357 56.287 0.104 0.000 0.739 350 K CB -1.193 31.347 32.500 0.066 0.000 1.351 350 K HN 0.475 nan 8.250 nan 0.000 0.463 351 R N -0.752 119.806 120.500 0.098 0.000 2.764 351 R HA 0.684 5.031 4.340 0.011 0.000 0.270 351 R C -1.022 175.341 176.300 0.105 0.000 1.014 351 R CA -1.140 55.032 56.100 0.120 0.000 0.904 351 R CB 1.377 31.718 30.300 0.067 0.000 1.236 351 R HN 0.056 nan 8.270 nan 0.000 0.466 352 I N 0.951 121.590 120.570 0.115 0.000 2.436 352 I HA 0.455 4.632 4.170 0.011 0.000 0.289 352 I C -0.006 176.037 176.117 -0.124 0.000 1.010 352 I CA -0.945 60.259 61.300 -0.160 0.000 1.098 352 I CB 2.321 40.143 38.000 -0.295 0.000 1.266 352 I HN 0.876 nan 8.210 nan 0.000 0.434 353 G N 5.195 113.700 108.800 -0.491 0.000 2.400 353 G HA2 0.725 4.691 3.960 0.011 0.000 0.333 353 G HA3 0.725 4.691 3.960 0.011 0.000 0.333 353 G C -1.344 173.050 174.900 -0.843 0.000 1.143 353 G CA -0.243 44.333 45.100 -0.875 0.000 0.914 353 G HN 0.324 nan 8.290 nan 0.000 0.480 354 F N 0.476 120.095 119.950 -0.552 0.000 2.520 354 F HA 0.748 5.282 4.527 0.011 0.000 0.322 354 F C 0.431 176.063 175.800 -0.280 0.000 1.103 354 F CA -0.510 57.273 58.000 -0.361 0.000 0.926 354 F CB 2.771 41.602 39.000 -0.282 0.000 1.154 354 F HN 0.712 nan 8.300 nan 0.000 0.453 355 A N 1.455 124.309 122.820 0.057 0.000 2.572 355 A HA 0.724 5.050 4.320 0.011 0.000 0.295 355 A C -1.415 176.392 177.584 0.372 0.000 1.072 355 A CA -0.841 51.275 52.037 0.132 0.000 0.691 355 A CB 1.085 19.998 19.000 -0.146 0.000 1.291 355 A HN 0.456 nan 8.150 nan 0.000 0.404 356 V N 1.746 121.869 119.914 0.348 0.000 2.557 356 V HA 0.208 4.334 4.120 0.011 0.000 0.301 356 V C 1.228 177.460 176.094 0.231 0.000 1.026 356 V CA 0.582 63.037 62.300 0.259 0.000 1.137 356 V CB 1.007 32.894 31.823 0.106 0.000 0.917 356 V HN 0.932 nan 8.190 nan 0.000 0.484 357 S N 3.978 119.769 115.700 0.151 0.000 2.592 357 S HA 0.429 4.906 4.470 0.011 0.000 0.271 357 S C 1.337 176.025 174.600 0.146 0.000 1.326 357 S CA -0.085 58.206 58.200 0.152 0.000 1.024 357 S CB 1.405 64.656 63.200 0.086 0.000 0.921 357 S HN 0.968 nan 8.310 nan 0.000 0.527 358 A N 2.387 125.254 122.820 0.078 0.000 2.019 358 A HA -0.039 4.287 4.320 0.011 0.000 0.219 358 A C 1.663 179.227 177.584 -0.033 0.000 1.164 358 A CA 1.297 53.355 52.037 0.035 0.000 0.644 358 A CB -1.117 17.866 19.000 -0.028 0.000 0.805 358 A HN 1.221 nan 8.150 nan 0.000 0.449 359 c N 0.542 119.121 118.600 -0.035 0.000 2.565 359 c HA 0.637 5.213 4.570 0.011 0.000 0.451 359 c C 0.409 174.441 174.090 -0.097 0.000 1.301 359 c CA -0.871 55.408 56.329 -0.083 0.000 1.638 359 c CB -2.726 39.762 42.510 -0.036 0.000 2.236 359 c HN 0.606 nan 8.230 nan 0.000 0.603 360 H N -1.148 117.872 119.070 -0.084 0.000 2.495 360 H HA 0.746 5.308 4.556 0.011 0.000 0.350 360 H C -0.360 174.878 175.328 -0.151 0.000 1.202 360 H CA -1.086 54.856 56.048 -0.176 0.000 1.322 360 H CB 0.419 30.024 29.762 -0.260 0.000 1.544 360 H HN 0.161 nan 8.280 nan 0.000 0.565 361 V N 1.481 121.382 119.914 -0.022 0.000 2.732 361 V HA 0.078 4.205 4.120 0.011 0.000 0.297 361 V C -0.224 175.861 176.094 -0.016 0.000 1.060 361 V CA -0.534 61.754 62.300 -0.020 0.000 1.038 361 V CB 0.579 32.328 31.823 -0.124 0.000 1.003 361 V HN 0.818 nan 8.190 nan 0.000 0.481 362 H N 1.586 120.617 119.070 -0.066 0.000 2.680 362 H HA 0.336 4.899 4.556 0.011 0.000 0.260 362 H C -0.117 175.135 175.328 -0.126 0.000 1.328 362 H CA -0.472 55.555 56.048 -0.035 0.000 1.269 362 H CB 0.144 29.895 29.762 -0.019 0.000 1.446 362 H HN 0.752 nan 8.280 nan 0.000 0.527 363 D N 1.050 121.371 120.400 -0.132 0.000 2.368 363 D HA -0.012 4.635 4.640 0.011 0.000 0.240 363 D C 1.042 177.324 176.300 -0.030 0.000 1.169 363 D CA 0.008 53.895 54.000 -0.187 0.000 0.906 363 D CB 1.150 41.770 40.800 -0.300 0.000 1.187 363 D HN 0.549 nan 8.370 nan 0.000 0.435 364 E N 1.286 121.532 120.200 0.078 0.000 2.028 364 E HA -0.115 4.241 4.350 0.011 0.000 0.191 364 E C 1.370 178.106 176.600 0.227 0.000 0.988 364 E CA 0.925 57.435 56.400 0.184 0.000 0.799 364 E CB -0.113 29.744 29.700 0.261 0.000 0.755 364 E HN 0.701 nan 8.360 nan 0.000 0.447 365 F N -0.713 119.247 119.950 0.017 0.000 2.706 365 F HA 0.442 4.975 4.527 0.011 0.000 0.313 365 F C 0.429 176.230 175.800 0.002 0.000 1.096 365 F CA -0.737 57.271 58.000 0.014 0.000 1.219 365 F CB 0.581 39.595 39.000 0.024 0.000 1.051 365 F HN -0.344 nan 8.300 nan 0.000 0.568 366 R N 0.206 120.437 120.500 -0.448 0.000 2.837 366 R HA 0.618 4.964 4.340 0.011 0.000 0.271 366 R C -1.145 174.997 176.300 -0.262 0.000 0.993 366 R CA -0.855 54.999 56.100 -0.410 0.000 0.931 366 R CB 2.057 31.998 30.300 -0.598 0.000 1.206 366 R HN 0.078 nan 8.270 nan 0.000 0.474 367 T N 0.141 114.566 114.554 -0.216 0.000 2.921 367 T HA 0.570 4.927 4.350 0.011 0.000 0.297 367 T C -0.807 173.772 174.700 -0.202 0.000 1.013 367 T CA -0.490 61.472 62.100 -0.230 0.000 0.990 367 T CB 1.300 70.030 68.868 -0.229 0.000 1.023 367 T HN 0.689 nan 8.240 nan 0.000 0.447 368 A N 3.020 125.699 122.820 -0.235 0.000 2.531 368 A HA 0.676 5.002 4.320 0.011 0.000 0.236 368 A C 0.571 178.092 177.584 -0.105 0.000 1.062 368 A CA 0.257 52.193 52.037 -0.168 0.000 0.760 368 A CB -0.377 18.446 19.000 -0.296 0.000 0.995 368 A HN 1.539 nan 8.150 nan 0.000 0.501 369 A N 1.342 124.201 122.820 0.064 0.000 2.594 369 A HA 0.648 4.975 4.320 0.011 0.000 0.295 369 A C -1.142 176.538 177.584 0.161 0.000 1.071 369 A CA -0.432 51.651 52.037 0.077 0.000 0.685 369 A CB 1.450 20.445 19.000 -0.008 0.000 1.285 369 A HN 1.372 nan 8.150 nan 0.000 0.405 370 V N 1.600 121.587 119.914 0.121 0.000 2.407 370 V HA 0.548 4.674 4.120 0.011 0.000 0.291 370 V C -0.484 175.560 176.094 -0.083 0.000 1.018 370 V CA -0.268 62.044 62.300 0.019 0.000 0.842 370 V CB 1.089 32.981 31.823 0.116 0.000 0.996 370 V HN 0.922 nan 8.190 nan 0.000 0.426 371 E N 2.543 122.606 120.200 -0.228 0.000 2.272 371 E HA 0.820 5.177 4.350 0.011 0.000 0.269 371 E C -0.004 176.325 176.600 -0.453 0.000 0.877 371 E CA -0.556 55.701 56.400 -0.238 0.000 0.755 371 E CB 2.800 32.495 29.700 -0.008 0.000 1.192 371 E HN 0.870 nan 8.360 nan 0.000 0.422 372 G N 1.869 110.235 108.800 -0.724 0.000 2.548 372 G HA2 0.497 4.464 3.960 0.011 0.000 0.301 372 G HA3 0.497 4.464 3.960 0.011 0.000 0.301 372 G C -2.870 171.817 174.900 -0.355 0.000 1.349 372 G CA -0.813 43.794 45.100 -0.822 0.000 0.792 372 G HN 0.369 nan 8.290 nan 0.000 0.481 373 P HA 0.690 nan 4.420 nan 0.000 0.279 373 P C -1.495 175.684 177.300 -0.202 0.000 1.252 373 P CA -0.352 62.726 63.100 -0.037 0.000 0.811 373 P CB 1.372 33.211 31.700 0.231 0.000 1.035 374 F N -0.527 119.428 119.950 0.007 0.000 2.579 374 F HA 0.409 4.943 4.527 0.012 0.000 0.324 374 F C 0.253 176.082 175.800 0.049 0.000 1.058 374 F CA -1.008 57.015 58.000 0.038 0.000 0.944 374 F CB 1.973 41.024 39.000 0.086 0.000 1.245 374 F HN 0.019 nan 8.300 nan 0.000 0.477 375 V N 1.585 121.624 119.914 0.208 0.000 2.472 375 V HA 0.713 4.839 4.120 0.011 0.000 0.290 375 V C -0.822 175.332 176.094 0.099 0.000 1.037 375 V CA 0.126 62.502 62.300 0.127 0.000 0.908 375 V CB 1.471 33.340 31.823 0.077 0.000 0.985 375 V HN 0.811 nan 8.190 nan 0.000 0.454 376 T N 7.974 122.569 114.554 0.068 0.000 3.170 376 T HA 0.427 4.784 4.350 0.011 0.000 0.315 376 T C -0.565 174.149 174.700 0.023 0.000 0.967 376 T CA -0.380 61.734 62.100 0.023 0.000 1.024 376 T CB 0.830 69.700 68.868 0.003 0.000 1.018 376 T HN 0.586 nan 8.240 nan 0.000 0.449 377 L N 2.704 123.934 121.223 0.011 0.000 2.436 377 L HA 0.340 4.686 4.340 0.011 0.000 0.265 377 L C 0.417 177.292 176.870 0.008 0.000 1.168 377 L CA -0.271 54.577 54.840 0.012 0.000 0.815 377 L CB 0.174 42.237 42.059 0.006 0.000 1.109 377 L HN 0.712 nan 8.230 nan 0.000 0.462 378 D N 1.153 121.560 120.400 0.012 0.000 2.981 378 D HA -0.214 4.432 4.640 0.011 0.000 0.223 378 D C 1.171 177.479 176.300 0.015 0.000 1.151 378 D CA 0.819 54.825 54.000 0.010 0.000 0.827 378 D CB -0.721 40.080 40.800 0.002 0.000 1.101 378 D HN 0.634 nan 8.370 nan 0.000 0.426 379 M N -0.206 119.407 119.600 0.022 0.000 2.267 379 M HA -0.172 4.314 4.480 0.011 0.000 0.263 379 M C 1.913 178.234 176.300 0.034 0.000 1.063 379 M CA 1.369 56.686 55.300 0.028 0.000 1.090 379 M CB -0.082 32.540 32.600 0.037 0.000 1.392 379 M HN 0.026 nan 8.290 nan 0.000 0.422 380 E N 0.391 120.610 120.200 0.031 0.000 2.204 380 E HA -0.166 4.191 4.350 0.011 0.000 0.195 380 E C 1.129 177.745 176.600 0.027 0.000 0.990 380 E CA 0.991 57.409 56.400 0.031 0.000 0.821 380 E CB -0.452 29.261 29.700 0.022 0.000 0.750 380 E HN 0.563 nan 8.360 nan 0.000 0.477 381 D N 0.141 120.553 120.400 0.020 0.000 2.371 381 D HA -0.049 4.598 4.640 0.011 0.000 0.221 381 D C 1.435 177.751 176.300 0.027 0.000 0.986 381 D CA 0.318 54.325 54.000 0.013 0.000 0.899 381 D CB -0.128 40.673 40.800 0.002 0.000 0.902 381 D HN 0.189 nan 8.370 nan 0.000 0.530 382 c N 0.632 119.257 118.600 0.043 0.000 2.514 382 c HA 0.197 4.773 4.570 0.011 0.000 0.271 382 c C 1.678 175.829 174.090 0.103 0.000 1.399 382 c CA -0.467 55.901 56.329 0.066 0.000 1.765 382 c CB -0.852 41.703 42.510 0.076 0.000 1.893 382 c HN 0.214 nan 8.230 nan 0.000 0.531 383 G N -0.467 108.389 108.800 0.093 0.000 2.398 383 G HA2 0.302 4.268 3.960 0.011 0.000 0.246 383 G HA3 0.302 4.268 3.960 0.011 0.000 0.246 383 G C -0.843 174.147 174.900 0.149 0.000 1.289 383 G CA 0.146 45.319 45.100 0.122 0.000 0.869 383 G HN 0.464 nan 8.290 nan 0.000 0.543 384 Y N 2.861 123.214 120.300 0.089 0.000 2.310 384 Y HA 0.405 4.962 4.550 0.011 0.000 0.326 384 Y C 0.298 176.249 175.900 0.086 0.000 1.151 384 Y CA -0.748 57.412 58.100 0.100 0.000 1.195 384 Y CB 0.932 39.493 38.460 0.168 0.000 1.210 384 Y HN 0.514 nan 8.280 nan 0.000 0.483 385 N N 0.000 118.244 118.700 -0.759 0.000 1.763 385 N HA 0.000 4.747 4.740 0.011 0.000 0.220 385 N CA 0.000 52.737 53.050 -0.521 0.000 0.885 385 N CB 0.000 38.319 38.487 -0.281 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667