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 1mfu_1_A DATA FIRST_RESID 2 DATA SEQUENCE YSSNTQQGRT SIVHLFEWRW VDIALEcERY LAPKGFGGVQ VSPPNENVAI DATA SEQUENCE HNPFRPWWER YQPVSYKLcT RSGNEDEFRN MVTRcNNVGV RIYVDAVINH DATA SEQUENCE MCGNAVSAGT SSTcGSYFNP GSRDFPAVPY SGWDFNDGKc KTGSGDIENY DATA SEQUENCE NDATQVRDcR LSGLLDLALG KDYVRSKIAE YMNHLIDIGV AGFRIDASKH DATA SEQUENCE MWPGDIKAIL DKLHNLNSNW FPEGSKPFIY QEVIDLGGEP IKSSDYFGNG DATA SEQUENCE RVTEFKYGAK LGTVIRKWNG EKMSYLKNWG EGWGFMPSDR ALVFVDNHDN DATA SEQUENCE QRGHSILTFW DARLYKMAVG FMLAHPYGFT RVMSSYRWPR YFENGKDVND DATA SEQUENCE WVGPPNDNGV TKEVTINPDT TcGNDWVcEH RWRQIRNMVN FRNVVDGQPF DATA SEQUENCE TNWYDNGSNQ VAFGRGNRGF IVFNNDDWTF SLTLQTGLPA GTYcDVISGD DATA SEQUENCE KINGNcTGIK IYVSDDGKAH FSISNSAEDP FIAIHAESKL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.984 175.900 0.141 0.000 1.272 2 Y CA 0.000 58.206 58.100 0.177 0.000 1.940 2 Y CB 0.000 38.496 38.460 0.059 0.000 1.050 3 S N 1.589 117.372 115.700 0.139 0.000 2.513 3 S HA 0.237 4.707 4.470 0.000 0.000 0.276 3 S C 1.233 175.587 174.600 -0.410 0.000 1.254 3 S CA 0.229 58.368 58.200 -0.101 0.000 1.053 3 S CB 1.334 64.523 63.200 -0.020 0.000 0.958 3 S HN 0.421 nan 8.310 nan 0.000 0.491 4 S N 2.824 117.976 115.700 -0.914 0.000 2.447 4 S HA -0.127 4.343 4.470 0.000 0.000 0.233 4 S C 0.756 175.121 174.600 -0.391 0.000 1.006 4 S CA 0.618 57.947 58.200 -1.452 0.000 0.957 4 S CB -0.426 61.881 63.200 -1.488 0.000 0.773 4 S HN 0.789 nan 8.310 nan 0.000 0.507 5 N N 1.420 120.023 118.700 -0.163 0.000 2.800 5 N HA -0.134 4.606 4.740 0.000 0.000 0.250 5 N C 0.012 175.617 175.510 0.157 0.000 1.078 5 N CA 1.379 54.466 53.050 0.061 0.000 0.804 5 N CB -2.514 36.012 38.487 0.065 0.000 1.135 5 N HN 0.886 nan 8.380 nan 0.000 0.565 6 T N -1.977 112.628 114.554 0.085 0.000 2.860 6 T HA 0.198 4.548 4.350 0.000 0.000 0.299 6 T C 0.617 175.365 174.700 0.079 0.000 1.045 6 T CA -0.409 61.763 62.100 0.119 0.000 1.071 6 T CB 1.604 70.555 68.868 0.138 0.000 0.985 6 T HN 0.217 nan 8.240 nan 0.000 0.537 7 Q N 0.800 120.632 119.800 0.053 0.000 2.333 7 Q HA 0.002 4.342 4.340 0.000 0.000 0.299 7 Q C 0.275 176.290 176.000 0.024 0.000 1.067 7 Q CA -0.017 55.801 55.803 0.025 0.000 0.943 7 Q CB 0.396 29.138 28.738 0.007 0.000 1.233 7 Q HN 0.728 nan 8.270 nan 0.000 0.401 8 Q N 1.859 121.668 119.800 0.015 0.000 2.315 8 Q HA 0.178 4.518 4.340 0.000 0.000 0.289 8 Q C 0.583 176.580 176.000 -0.004 0.000 1.044 8 Q CA 1.522 57.330 55.803 0.008 0.000 0.920 8 Q CB 0.235 28.976 28.738 0.005 0.000 1.214 8 Q HN 0.855 nan 8.270 nan 0.000 0.392 9 G N 3.361 112.154 108.800 -0.012 0.000 2.143 9 G HA2 -0.295 3.665 3.960 0.000 0.000 0.248 9 G HA3 -0.295 3.665 3.960 0.000 0.000 0.248 9 G C -0.332 174.545 174.900 -0.040 0.000 0.991 9 G CA 0.314 45.395 45.100 -0.032 0.000 0.689 9 G HN 0.580 nan 8.290 nan 0.000 0.522 10 R N -0.406 120.082 120.500 -0.020 0.000 2.502 10 R HA 0.573 4.913 4.340 0.000 0.000 0.300 10 R C 0.793 177.083 176.300 -0.017 0.000 0.984 10 R CA 0.065 56.150 56.100 -0.024 0.000 0.882 10 R CB 1.385 31.695 30.300 0.017 0.000 1.180 10 R HN 0.297 nan 8.270 nan 0.000 0.444 11 T N -2.880 111.610 114.554 -0.106 0.000 3.043 11 T HA 0.244 4.594 4.350 0.000 0.000 0.272 11 T C 0.368 174.746 174.700 -0.536 0.000 0.990 11 T CA -0.220 61.746 62.100 -0.224 0.000 0.897 11 T CB 0.533 69.269 68.868 -0.221 0.000 1.111 11 T HN 0.252 nan 8.240 nan 0.000 0.529 12 S N 0.550 116.064 115.700 -0.310 0.000 2.570 12 S HA 0.746 5.216 4.470 0.000 0.000 0.286 12 S C -0.880 173.737 174.600 0.028 0.000 1.099 12 S CA -0.804 57.209 58.200 -0.311 0.000 0.913 12 S CB 1.696 64.756 63.200 -0.233 0.000 1.085 12 S HN 0.333 nan 8.310 nan 0.000 0.480 13 I N 1.543 122.172 120.570 0.099 0.000 2.525 13 I HA 0.563 4.733 4.170 0.000 0.000 0.301 13 I C -0.579 175.642 176.117 0.174 0.000 0.992 13 I CA -0.886 60.528 61.300 0.190 0.000 1.162 13 I CB 1.838 39.911 38.000 0.121 0.000 1.332 13 I HN 0.315 nan 8.210 nan 0.000 0.458 14 V N 5.694 125.714 119.914 0.176 0.000 2.555 14 V HA 0.327 4.447 4.120 0.000 0.000 0.302 14 V C -0.546 175.579 176.094 0.053 0.000 1.038 14 V CA -0.388 61.965 62.300 0.089 0.000 0.887 14 V CB 1.564 33.348 31.823 -0.065 0.000 0.991 14 V HN 0.755 nan 8.190 nan 0.000 0.434 15 H N 6.915 125.960 119.070 -0.042 0.000 2.846 15 H HA 0.360 4.916 4.556 0.000 0.000 0.278 15 H C -0.323 174.938 175.328 -0.111 0.000 1.117 15 H CA -0.695 55.345 56.048 -0.012 0.000 1.406 15 H CB 0.795 30.581 29.762 0.041 0.000 1.445 15 H HN 0.625 nan 8.280 nan 0.000 0.469 16 L N 7.689 128.832 121.223 -0.133 0.000 2.466 16 L HA 0.057 4.397 4.340 0.000 0.000 0.248 16 L C -0.096 176.694 176.870 -0.134 0.000 1.240 16 L CA -0.533 53.936 54.840 -0.619 0.000 1.180 16 L CB -0.649 40.705 42.059 -1.175 0.000 1.413 16 L HN 0.546 nan 8.230 nan 0.000 0.406 17 F N 4.007 123.777 119.950 -0.300 0.000 2.571 17 F HA -0.003 4.524 4.527 -0.000 0.000 0.390 17 F C 1.363 177.387 175.800 0.372 0.000 1.043 17 F CA 0.213 58.076 58.000 -0.228 0.000 1.164 17 F CB -0.026 38.681 39.000 -0.488 0.000 1.049 17 F HN 0.486 nan 8.300 nan 0.000 0.552 18 E N 2.497 122.719 120.200 0.036 0.000 3.799 18 E HA -0.302 4.048 4.350 0.000 0.000 0.320 18 E C -0.491 176.226 176.600 0.196 0.000 0.760 18 E CA 0.976 57.382 56.400 0.009 0.000 1.153 18 E CB -1.669 27.923 29.700 -0.180 0.000 1.589 18 E HN 0.659 nan 8.360 nan 0.000 0.448 19 W N 2.056 123.297 121.300 -0.097 0.000 2.181 19 W HA 0.134 4.794 4.660 -0.000 0.000 0.335 19 W C 1.534 177.881 176.519 -0.288 0.000 1.310 19 W CA 0.195 57.353 57.345 -0.311 0.000 1.226 19 W CB 0.252 29.541 29.460 -0.285 0.000 1.155 19 W HN -0.090 nan 8.180 nan 0.000 0.565 20 R N 2.370 122.775 120.500 -0.157 0.000 2.594 20 R HA 0.019 4.359 4.340 0.000 0.000 0.272 20 R C 1.039 177.358 176.300 0.032 0.000 1.074 20 R CA -0.295 55.660 56.100 -0.242 0.000 1.105 20 R CB 0.453 30.629 30.300 -0.205 0.000 1.008 20 R HN 0.716 nan 8.270 nan 0.000 0.472 21 W N 0.803 122.146 121.300 0.072 0.000 2.342 21 W HA -0.226 4.434 4.660 -0.000 0.000 0.297 21 W C 1.993 178.521 176.519 0.015 0.000 1.213 21 W CA 0.130 57.505 57.345 0.050 0.000 1.251 21 W CB -0.305 29.201 29.460 0.077 0.000 1.136 21 W HN 0.445 nan 8.180 nan 0.000 0.526 22 V N 1.089 121.127 119.914 0.206 0.000 2.407 22 V HA -0.261 3.859 4.120 0.000 0.000 0.248 22 V C 1.747 177.886 176.094 0.075 0.000 1.055 22 V CA 2.405 64.770 62.300 0.109 0.000 1.049 22 V CB -0.510 31.347 31.823 0.056 0.000 0.662 22 V HN 0.034 nan 8.190 nan 0.000 0.455 23 D N 0.013 120.444 120.400 0.052 0.000 2.117 23 D HA -0.088 4.552 4.640 0.000 0.000 0.198 23 D C 2.077 178.513 176.300 0.227 0.000 0.982 23 D CA 1.775 55.799 54.000 0.039 0.000 0.828 23 D CB -0.164 40.517 40.800 -0.197 0.000 0.967 23 D HN 0.504 nan 8.370 nan 0.000 0.464 24 I N 1.292 122.031 120.570 0.283 0.000 2.226 24 I HA -0.247 3.923 4.170 0.000 0.000 0.245 24 I C 2.535 178.697 176.117 0.075 0.000 1.100 24 I CA 0.917 62.332 61.300 0.192 0.000 1.374 24 I CB -0.293 37.811 38.000 0.173 0.000 1.057 24 I HN -0.087 nan 8.210 nan 0.000 0.413 25 A N 1.257 124.116 122.820 0.066 0.000 1.883 25 A HA -0.204 4.116 4.320 0.000 0.000 0.217 25 A C 2.317 179.916 177.584 0.025 0.000 1.186 25 A CA 1.646 53.689 52.037 0.011 0.000 0.624 25 A CB -0.961 18.048 19.000 0.014 0.000 0.822 25 A HN 0.378 nan 8.150 nan 0.000 0.444 26 L N -1.212 120.042 121.223 0.052 0.000 2.017 26 L HA -0.201 4.139 4.340 0.000 0.000 0.208 26 L C 2.680 179.597 176.870 0.078 0.000 1.073 26 L CA 1.726 56.599 54.840 0.055 0.000 0.745 26 L CB -0.487 41.601 42.059 0.047 0.000 0.894 26 L HN 0.429 nan 8.230 nan 0.000 0.432 27 E N -0.225 120.044 120.200 0.114 0.000 2.097 27 E HA -0.241 4.109 4.350 0.000 0.000 0.196 27 E C 2.259 178.904 176.600 0.075 0.000 1.000 27 E CA 1.738 58.215 56.400 0.128 0.000 0.804 27 E CB -0.365 29.419 29.700 0.140 0.000 0.740 27 E HN 0.450 nan 8.360 nan 0.000 0.454 28 c N 0.415 119.024 118.600 0.015 0.000 2.398 28 c HA -0.156 4.414 4.570 0.000 0.000 0.276 28 c C 2.425 176.528 174.090 0.022 0.000 1.222 28 c CA 1.328 57.652 56.329 -0.008 0.000 1.746 28 c CB -0.953 41.525 42.510 -0.054 0.000 2.039 28 c HN 0.539 nan 8.230 nan 0.000 0.470 29 E N 0.151 120.369 120.200 0.030 0.000 2.051 29 E HA -0.146 4.204 4.350 0.000 0.000 0.189 29 E C 2.371 179.006 176.600 0.059 0.000 0.979 29 E CA 0.865 57.285 56.400 0.033 0.000 0.803 29 E CB -0.237 29.479 29.700 0.027 0.000 0.761 29 E HN 0.697 nan 8.360 nan 0.000 0.451 30 R N -1.027 119.528 120.500 0.093 0.000 2.276 30 R HA -0.005 4.335 4.340 0.000 0.000 0.196 30 R C 0.985 177.406 176.300 0.202 0.000 0.961 30 R CA 0.941 57.116 56.100 0.125 0.000 1.024 30 R CB 0.163 30.537 30.300 0.123 0.000 0.940 30 R HN 0.230 nan 8.270 nan 0.000 0.480 31 Y N -0.234 120.089 120.300 0.039 0.000 3.189 31 Y HA 0.249 4.799 4.550 0.000 0.000 0.213 31 Y C 1.700 177.642 175.900 0.070 0.000 1.032 31 Y CA -0.241 57.891 58.100 0.054 0.000 1.482 31 Y CB 0.226 38.713 38.460 0.044 0.000 1.460 31 Y HN -0.161 nan 8.280 nan 0.000 0.398 32 L N 0.301 121.620 121.223 0.159 0.000 2.046 32 L HA -0.130 4.210 4.340 0.000 0.000 0.208 32 L C 2.582 179.551 176.870 0.164 0.000 1.077 32 L CA 1.441 56.343 54.840 0.104 0.000 0.747 32 L CB -0.873 41.161 42.059 -0.041 0.000 0.896 32 L HN 0.357 nan 8.230 nan 0.000 0.432 33 A N 0.939 123.806 122.820 0.079 0.000 1.845 33 A HA -0.117 4.203 4.320 0.000 0.000 0.215 33 A C 0.108 177.715 177.584 0.037 0.000 1.195 33 A CA 1.821 53.889 52.037 0.052 0.000 0.616 33 A CB -1.955 17.057 19.000 0.020 0.000 0.832 33 A HN 0.316 nan 8.150 nan 0.000 0.443 34 P HA -0.096 nan 4.420 nan 0.000 0.221 34 P C 0.404 177.679 177.300 -0.042 0.000 1.150 34 P CA 1.020 64.107 63.100 -0.021 0.000 0.800 34 P CB -0.040 31.639 31.700 -0.035 0.000 0.787 35 K N -0.631 119.744 120.400 -0.041 0.000 2.458 35 K HA 0.245 4.565 4.320 0.000 0.000 0.194 35 K C 1.384 178.002 176.600 0.031 0.000 1.024 35 K CA 0.266 56.542 56.287 -0.018 0.000 1.108 35 K CB -1.117 31.349 32.500 -0.056 0.000 0.846 35 K HN 0.231 nan 8.250 nan 0.000 0.518 36 G N 1.396 110.226 108.800 0.051 0.000 2.160 36 G HA2 -0.286 3.674 3.960 0.000 0.000 0.251 36 G HA3 -0.286 3.674 3.960 0.000 0.000 0.251 36 G C -0.154 174.725 174.900 -0.034 0.000 1.008 36 G CA -0.269 44.825 45.100 -0.010 0.000 0.724 36 G HN 0.228 nan 8.290 nan 0.000 0.514 37 F N 0.512 120.461 119.950 -0.000 0.000 2.529 37 F HA 0.448 4.975 4.527 0.000 0.000 0.365 37 F C 1.880 177.696 175.800 0.027 0.000 1.102 37 F CA 1.040 59.053 58.000 0.021 0.000 1.271 37 F CB 1.146 40.174 39.000 0.047 0.000 1.120 37 F HN 0.008 nan 8.300 nan 0.000 0.579 38 G N 1.730 110.643 108.800 0.189 0.000 2.403 38 G HA2 0.371 4.331 3.960 0.000 0.000 0.216 38 G HA3 0.371 4.331 3.960 0.000 0.000 0.216 38 G C 0.531 175.576 174.900 0.242 0.000 1.154 38 G CA 0.710 45.920 45.100 0.184 0.000 0.784 38 G HN 1.041 nan 8.290 nan 0.000 0.538 39 G N -2.259 106.717 108.800 0.294 0.000 2.441 39 G HA2 0.443 4.403 3.960 0.000 0.000 0.294 39 G HA3 0.443 4.403 3.960 0.000 0.000 0.294 39 G C -2.223 172.836 174.900 0.264 0.000 1.393 39 G CA -0.246 45.043 45.100 0.314 0.000 0.796 39 G HN 0.505 nan 8.290 nan 0.000 0.494 40 V N 0.631 120.684 119.914 0.232 0.000 2.577 40 V HA 0.524 4.644 4.120 0.000 0.000 0.303 40 V C -0.082 176.158 176.094 0.243 0.000 1.042 40 V CA -0.619 61.753 62.300 0.119 0.000 0.872 40 V CB 1.570 33.364 31.823 -0.049 0.000 0.998 40 V HN 0.848 nan 8.190 nan 0.000 0.423 41 Q N 3.652 123.598 119.800 0.243 0.000 2.294 41 Q HA 0.584 4.924 4.340 0.000 0.000 0.257 41 Q C -0.591 175.583 176.000 0.289 0.000 0.955 41 Q CA -0.418 55.538 55.803 0.256 0.000 0.936 41 Q CB 1.731 30.554 28.738 0.141 0.000 1.188 41 Q HN 0.795 nan 8.270 nan 0.000 0.420 42 V N 1.243 121.321 119.914 0.274 0.000 2.713 42 V HA 0.554 4.674 4.120 0.000 0.000 0.307 42 V C 0.154 176.518 176.094 0.451 0.000 1.052 42 V CA -0.863 61.677 62.300 0.400 0.000 0.967 42 V CB 1.659 33.712 31.823 0.384 0.000 1.019 42 V HN 0.765 nan 8.190 nan 0.000 0.459 43 S N 3.421 119.441 115.700 0.533 0.000 2.576 43 S HA 0.280 4.750 4.470 0.000 0.000 0.272 43 S C -2.318 172.511 174.600 0.382 0.000 1.352 43 S CA -0.202 58.254 58.200 0.427 0.000 1.021 43 S CB 0.088 63.468 63.200 0.300 0.000 0.887 43 S HN 0.852 nan 8.310 nan 0.000 0.542 44 P HA 0.058 nan 4.420 nan 0.000 0.260 44 P C -1.928 175.524 177.300 0.255 0.000 1.185 44 P CA -0.734 62.457 63.100 0.153 0.000 0.763 44 P CB 0.065 31.727 31.700 -0.062 0.000 0.776 45 P HA -0.036 nan 4.420 nan 0.000 0.255 45 P C -0.177 177.205 177.300 0.137 0.000 1.248 45 P CA 0.623 63.902 63.100 0.297 0.000 0.807 45 P CB 0.155 31.699 31.700 -0.259 0.000 1.150 46 N N 0.469 119.224 118.700 0.090 0.000 2.508 46 N HA 0.063 4.803 4.740 0.000 0.000 0.285 46 N C -0.238 175.236 175.510 -0.061 0.000 1.144 46 N CA -0.504 52.529 53.050 -0.029 0.000 0.978 46 N CB 1.460 39.826 38.487 -0.202 0.000 1.180 46 N HN -0.041 nan 8.380 nan 0.000 0.484 47 E N 0.544 120.688 120.200 -0.094 0.000 2.452 47 E HA -0.081 4.269 4.350 0.000 0.000 0.261 47 E C -0.392 176.116 176.600 -0.152 0.000 0.987 47 E CA -0.009 56.331 56.400 -0.101 0.000 0.926 47 E CB 0.322 29.965 29.700 -0.096 0.000 0.934 47 E HN 0.751 nan 8.360 nan 0.000 0.452 48 N N 1.799 120.417 118.700 -0.137 0.000 2.761 48 N HA 0.238 4.978 4.740 0.000 0.000 0.283 48 N C -0.972 174.425 175.510 -0.189 0.000 1.377 48 N CA -0.769 52.186 53.050 -0.159 0.000 0.791 48 N CB 0.963 39.385 38.487 -0.108 0.000 1.540 48 N HN 0.192 nan 8.380 nan 0.000 0.539 49 V N 0.454 120.255 119.914 -0.188 0.000 2.572 49 V HA 0.284 4.405 4.120 0.000 0.000 0.291 49 V C 0.716 176.768 176.094 -0.070 0.000 1.039 49 V CA -0.540 61.674 62.300 -0.144 0.000 1.055 49 V CB 0.364 32.161 31.823 -0.044 0.000 0.969 49 V HN 0.816 nan 8.190 nan 0.000 0.482 50 A N 7.382 130.188 122.820 -0.022 0.000 2.350 50 A HA 0.576 4.896 4.320 0.000 0.000 0.293 50 A C -0.195 177.353 177.584 -0.061 0.000 1.231 50 A CA -0.234 51.754 52.037 -0.082 0.000 0.883 50 A CB -0.340 18.665 19.000 0.009 0.000 1.133 50 A HN 0.776 nan 8.150 nan 0.000 0.533 51 I N 2.452 122.889 120.570 -0.221 0.000 2.336 51 I HA 0.249 4.419 4.170 0.000 0.000 0.292 51 I C 0.450 176.358 176.117 -0.349 0.000 0.991 51 I CA -0.281 60.917 61.300 -0.170 0.000 1.227 51 I CB 1.333 39.215 38.000 -0.196 0.000 1.366 51 I HN 0.837 nan 8.210 nan 0.000 0.466 52 H N 3.054 122.064 119.070 -0.101 0.000 2.740 52 H HA 0.246 4.802 4.556 -0.000 0.000 0.265 52 H C -0.305 175.007 175.328 -0.027 0.000 0.978 52 H CA 0.087 56.098 56.048 -0.061 0.000 1.198 52 H CB 0.373 30.150 29.762 0.025 0.000 1.467 52 H HN 0.480 nan 8.280 nan 0.000 0.511 53 N N 2.222 120.922 118.700 0.001 0.000 2.524 53 N HA 0.174 4.914 4.740 0.000 0.000 0.261 53 N C -2.476 172.938 175.510 -0.161 0.000 0.998 53 N CA -1.362 51.641 53.050 -0.079 0.000 0.915 53 N CB 2.221 40.693 38.487 -0.025 0.000 1.187 53 N HN 0.091 nan 8.380 nan 0.000 0.507 54 P HA 0.125 nan 4.420 nan 0.000 0.297 54 P C -0.744 176.307 177.300 -0.415 0.000 1.303 54 P CA -0.418 62.302 63.100 -0.633 0.000 0.753 54 P CB 0.653 31.383 31.700 -1.617 0.000 1.281 55 F N 1.914 121.631 119.950 -0.389 0.000 2.494 55 F HA 0.170 4.697 4.527 0.000 0.000 0.351 55 F C 0.611 176.393 175.800 -0.029 0.000 1.205 55 F CA -0.166 57.777 58.000 -0.094 0.000 1.125 55 F CB -0.429 38.608 39.000 0.063 0.000 1.268 55 F HN 0.189 nan 8.300 nan 0.000 0.593 56 R N 2.961 123.051 120.500 -0.684 0.000 3.205 56 R HA -0.145 4.195 4.340 0.000 0.000 0.249 56 R C -2.691 173.402 176.300 -0.345 0.000 0.937 56 R CA 0.200 55.918 56.100 -0.638 0.000 0.641 56 R CB -2.557 27.243 30.300 -0.833 0.000 1.114 56 R HN 0.389 nan 8.270 nan 0.000 0.451 57 P HA -0.050 nan 4.420 nan 0.000 0.272 57 P C 1.598 178.617 177.300 -0.468 0.000 1.223 57 P CA -0.380 62.409 63.100 -0.518 0.000 0.784 57 P CB 0.181 30.911 31.700 -1.617 0.000 0.923 58 W N 3.437 124.640 121.300 -0.162 0.000 2.350 58 W HA -0.128 4.532 4.660 0.000 0.000 0.289 58 W C 1.595 178.251 176.519 0.228 0.000 1.215 58 W CA 0.858 58.239 57.345 0.060 0.000 1.236 58 W CB -1.723 27.930 29.460 0.323 0.000 1.130 58 W HN 0.483 nan 8.180 nan 0.000 0.541 59 W N 3.393 124.303 121.300 -0.651 0.000 2.825 59 W HA 0.023 4.683 4.660 0.000 0.000 0.243 59 W C 1.705 178.194 176.519 -0.050 0.000 1.293 59 W CA 0.842 57.892 57.345 -0.492 0.000 1.403 59 W CB -1.267 27.526 29.460 -1.112 0.000 1.134 59 W HN 0.207 nan 8.180 nan 0.000 0.666 60 E N 2.134 122.318 120.200 -0.026 0.000 2.153 60 E HA -0.222 4.128 4.350 0.000 0.000 0.194 60 E C 1.863 178.501 176.600 0.063 0.000 0.988 60 E CA 1.199 57.613 56.400 0.023 0.000 0.811 60 E CB -0.633 28.949 29.700 -0.196 0.000 0.746 60 E HN 0.257 nan 8.360 nan 0.000 0.466 61 R N -0.481 120.047 120.500 0.046 0.000 2.285 61 R HA -0.073 4.267 4.340 0.000 0.000 0.213 61 R C 0.603 176.742 176.300 -0.268 0.000 1.068 61 R CA 0.931 56.968 56.100 -0.105 0.000 1.004 61 R CB -0.148 30.070 30.300 -0.138 0.000 0.873 61 R HN 0.360 nan 8.270 nan 0.000 0.467 62 Y N 0.432 120.879 120.300 0.246 0.000 2.532 62 Y HA 0.173 4.723 4.550 -0.000 0.000 0.283 62 Y C 0.179 176.241 175.900 0.271 0.000 1.181 62 Y CA -0.026 58.247 58.100 0.288 0.000 1.256 62 Y CB 0.463 39.140 38.460 0.362 0.000 1.112 62 Y HN -0.081 nan 8.280 nan 0.000 0.521 63 Q N 1.186 121.114 119.800 0.213 0.000 2.607 63 Q HA 0.287 4.627 4.340 0.000 0.000 0.247 63 Q C -2.752 173.250 176.000 0.002 0.000 1.033 63 Q CA -2.121 53.774 55.803 0.153 0.000 0.769 63 Q CB 1.347 30.171 28.738 0.143 0.000 1.169 63 Q HN 0.062 nan 8.270 nan 0.000 0.508 64 P HA -0.032 nan 4.420 nan 0.000 0.269 64 P C 0.136 177.280 177.300 -0.260 0.000 1.209 64 P CA 0.028 63.019 63.100 -0.181 0.000 0.776 64 P CB 1.221 32.792 31.700 -0.215 0.000 0.876 65 V N 0.412 120.144 119.914 -0.304 0.000 3.359 65 V HA 0.103 4.223 4.120 0.000 0.000 0.245 65 V C 0.862 176.839 176.094 -0.194 0.000 1.247 65 V CA 1.440 63.582 62.300 -0.264 0.000 1.145 65 V CB 0.384 31.931 31.823 -0.460 0.000 0.906 65 V HN 0.798 nan 8.190 nan 0.000 0.464 66 S N -2.166 113.320 115.700 -0.356 0.000 2.757 66 S HA 0.455 4.925 4.470 0.000 0.000 0.285 66 S C -0.763 173.400 174.600 -0.728 0.000 1.196 66 S CA -0.374 57.525 58.200 -0.500 0.000 0.856 66 S CB 0.906 63.977 63.200 -0.215 0.000 1.212 66 S HN -0.022 nan 8.310 nan 0.000 0.516 67 Y N 0.846 120.994 120.300 -0.254 0.000 2.607 67 Y HA 0.470 5.020 4.550 -0.000 0.000 0.266 67 Y C 0.544 176.354 175.900 -0.150 0.000 1.178 67 Y CA -0.856 56.998 58.100 -0.410 0.000 1.226 67 Y CB -0.251 37.928 38.460 -0.468 0.000 1.144 67 Y HN 0.370 nan 8.280 nan 0.000 0.528 68 K N 1.240 121.637 120.400 -0.004 0.000 2.401 68 K HA 0.175 4.495 4.320 0.000 0.000 0.278 68 K C -0.181 176.448 176.600 0.048 0.000 1.018 68 K CA 0.032 56.353 56.287 0.057 0.000 0.981 68 K CB 0.615 33.134 32.500 0.033 0.000 0.933 68 K HN 0.190 nan 8.250 nan 0.000 0.477 69 L N 3.958 125.229 121.223 0.079 0.000 2.423 69 L HA 0.170 4.510 4.340 0.000 0.000 0.249 69 L C -0.378 176.559 176.870 0.111 0.000 1.276 69 L CA -0.530 54.326 54.840 0.026 0.000 1.199 69 L CB 0.039 42.021 42.059 -0.129 0.000 1.407 69 L HN 0.601 nan 8.230 nan 0.000 0.410 70 c N 1.991 120.652 118.600 0.102 0.000 2.781 70 c HA 0.678 5.248 4.570 0.000 0.000 0.348 70 c C 0.329 174.454 174.090 0.058 0.000 1.051 70 c CA -0.131 56.258 56.329 0.100 0.000 1.347 70 c CB 0.512 43.063 42.510 0.068 0.000 1.846 70 c HN 0.815 nan 8.230 nan 0.000 0.473 71 T N 1.988 116.573 114.554 0.052 0.000 2.696 71 T HA 0.494 4.844 4.350 0.000 0.000 0.291 71 T C 0.949 175.585 174.700 -0.107 0.000 1.095 71 T CA -0.686 61.396 62.100 -0.030 0.000 1.026 71 T CB 1.094 69.952 68.868 -0.017 0.000 1.390 71 T HN 0.528 nan 8.240 nan 0.000 0.513 72 R N 0.135 120.544 120.500 -0.152 0.000 2.193 72 R HA 0.005 4.345 4.340 0.000 0.000 0.229 72 R C 2.192 178.319 176.300 -0.289 0.000 1.110 72 R CA 1.113 57.104 56.100 -0.182 0.000 0.988 72 R CB -0.478 29.720 30.300 -0.171 0.000 0.871 72 R HN 0.572 nan 8.270 nan 0.000 0.458 73 S N -0.438 114.966 115.700 -0.493 0.000 2.453 73 S HA 0.076 4.546 4.470 0.000 0.000 0.231 73 S C 0.835 174.857 174.600 -0.964 0.000 1.005 73 S CA 0.775 58.403 58.200 -0.954 0.000 0.949 73 S CB 0.441 62.468 63.200 -1.955 0.000 0.774 73 S HN 0.667 nan 8.310 nan 0.000 0.510 74 G N 1.254 109.750 108.800 -0.508 0.000 2.359 74 G HA2 0.095 4.055 3.960 0.000 0.000 0.303 74 G HA3 0.095 4.055 3.960 0.000 0.000 0.303 74 G C -1.265 173.760 174.900 0.208 0.000 1.293 74 G CA -0.559 44.482 45.100 -0.098 0.000 0.964 74 G HN 0.353 nan 8.290 nan 0.000 0.531 75 N N -0.659 118.208 118.700 0.278 0.000 2.566 75 N HA 0.439 5.179 4.740 0.000 0.000 0.299 75 N C 1.105 176.815 175.510 0.333 0.000 1.277 75 N CA 0.128 53.336 53.050 0.263 0.000 0.965 75 N CB 0.823 39.409 38.487 0.166 0.000 1.142 75 N HN 0.821 nan 8.380 nan 0.000 0.596 76 E N -0.881 119.455 120.200 0.226 0.000 2.110 76 E HA -0.219 4.131 4.350 0.000 0.000 0.193 76 E C 0.326 177.057 176.600 0.218 0.000 0.988 76 E CA 1.271 57.794 56.400 0.205 0.000 0.804 76 E CB -0.131 29.673 29.700 0.173 0.000 0.745 76 E HN 0.528 nan 8.360 nan 0.000 0.458 77 D N 0.662 121.174 120.400 0.187 0.000 2.097 77 D HA -0.162 4.478 4.640 0.000 0.000 0.195 77 D C 1.733 178.131 176.300 0.163 0.000 0.989 77 D CA 1.250 55.343 54.000 0.154 0.000 0.827 77 D CB -0.142 40.733 40.800 0.126 0.000 0.966 77 D HN 0.345 nan 8.370 nan 0.000 0.456 78 E N -0.652 119.684 120.200 0.226 0.000 2.106 78 E HA -0.126 4.224 4.350 0.000 0.000 0.192 78 E C 1.851 178.587 176.600 0.227 0.000 0.984 78 E CA 0.322 56.878 56.400 0.260 0.000 0.806 78 E CB -0.148 29.764 29.700 0.354 0.000 0.750 78 E HN 0.237 nan 8.360 nan 0.000 0.458 79 F N 1.652 121.619 119.950 0.028 0.000 2.102 79 F HA -0.143 4.385 4.527 0.000 0.000 0.298 79 F C 2.256 177.900 175.800 -0.260 0.000 1.105 79 F CA 1.469 59.214 58.000 -0.425 0.000 1.239 79 F CB 0.089 38.749 39.000 -0.566 0.000 0.991 79 F HN -0.210 nan 8.300 nan 0.000 0.474 80 R N 0.262 120.785 120.500 0.038 0.000 2.091 80 R HA -0.232 4.108 4.340 0.000 0.000 0.238 80 R C 2.344 178.597 176.300 -0.079 0.000 1.136 80 R CA 1.606 57.700 56.100 -0.010 0.000 0.959 80 R CB -0.887 29.474 30.300 0.101 0.000 0.856 80 R HN 0.427 nan 8.270 nan 0.000 0.437 81 N N 0.892 119.574 118.700 -0.031 0.000 2.069 81 N HA -0.235 4.505 4.740 0.000 0.000 0.191 81 N C 1.850 177.304 175.510 -0.094 0.000 1.031 81 N CA 1.606 54.643 53.050 -0.021 0.000 0.852 81 N CB -0.040 38.466 38.487 0.032 0.000 1.018 81 N HN 0.221 nan 8.380 nan 0.000 0.423 82 M N 0.831 120.333 119.600 -0.163 0.000 2.065 82 M HA -0.158 4.322 4.480 0.000 0.000 0.259 82 M C 2.032 178.119 176.300 -0.355 0.000 1.069 82 M CA 1.538 56.699 55.300 -0.231 0.000 1.110 82 M CB -0.127 32.310 32.600 -0.272 0.000 1.328 82 M HN -0.004 nan 8.290 nan 0.000 0.405 83 V N 0.358 119.955 119.914 -0.529 0.000 2.343 83 V HA -0.265 3.855 4.120 0.000 0.000 0.247 83 V C 2.332 178.141 176.094 -0.474 0.000 1.051 83 V CA 2.343 64.311 62.300 -0.552 0.000 1.036 83 V CB -1.234 30.230 31.823 -0.599 0.000 0.654 83 V HN 0.590 nan 8.190 nan 0.000 0.451 84 T N -0.267 114.121 114.554 -0.278 0.000 2.674 84 T HA -0.214 4.136 4.350 0.000 0.000 0.265 84 T C 2.086 176.703 174.700 -0.138 0.000 1.039 84 T CA 1.745 63.777 62.100 -0.114 0.000 1.150 84 T CB -0.247 68.693 68.868 0.120 0.000 0.864 84 T HN 0.413 nan 8.240 nan 0.000 0.427 85 R N -0.064 120.368 120.500 -0.115 0.000 2.115 85 R HA -0.007 4.333 4.340 0.000 0.000 0.230 85 R C 2.772 178.987 176.300 -0.141 0.000 1.111 85 R CA 1.143 57.194 56.100 -0.082 0.000 0.976 85 R CB -0.649 29.621 30.300 -0.051 0.000 0.870 85 R HN 0.386 nan 8.270 nan 0.000 0.445 86 c N 0.644 119.111 118.600 -0.222 0.000 2.462 86 c HA -0.015 4.555 4.570 0.000 0.000 0.278 86 c C 2.284 176.175 174.090 -0.331 0.000 1.253 86 c CA 0.446 56.630 56.329 -0.241 0.000 1.713 86 c CB -0.907 41.444 42.510 -0.264 0.000 2.049 86 c HN 0.515 nan 8.230 nan 0.000 0.477 87 N N 1.677 120.032 118.700 -0.576 0.000 2.149 87 N HA -0.108 4.632 4.740 0.000 0.000 0.188 87 N C 1.270 176.467 175.510 -0.522 0.000 1.019 87 N CA 1.168 53.694 53.050 -0.874 0.000 0.857 87 N CB -0.668 36.580 38.487 -2.065 0.000 0.997 87 N HN 0.524 nan 8.380 nan 0.000 0.426 88 N N 0.315 118.873 118.700 -0.237 0.000 2.381 88 N HA -0.080 4.660 4.740 0.000 0.000 0.182 88 N C 1.287 176.790 175.510 -0.013 0.000 1.025 88 N CA 0.536 53.609 53.050 0.038 0.000 0.888 88 N CB 0.072 38.624 38.487 0.108 0.000 0.965 88 N HN 0.268 nan 8.380 nan 0.000 0.438 89 V N -4.234 115.637 119.914 -0.071 0.000 3.271 89 V HA 0.560 4.680 4.120 0.000 0.000 0.327 89 V C 1.051 177.110 176.094 -0.058 0.000 1.389 89 V CA 0.051 62.324 62.300 -0.045 0.000 1.156 89 V CB -0.093 31.713 31.823 -0.028 0.000 1.103 89 V HN 0.161 nan 8.190 nan 0.000 0.453 90 G N 0.244 108.983 108.800 -0.102 0.000 2.147 90 G HA2 -0.187 3.773 3.960 0.000 0.000 0.244 90 G HA3 -0.187 3.773 3.960 0.000 0.000 0.244 90 G C -0.071 174.782 174.900 -0.078 0.000 1.005 90 G CA 0.192 45.236 45.100 -0.093 0.000 0.713 90 G HN 0.983 nan 8.290 nan 0.000 0.515 91 V N 1.445 121.291 119.914 -0.113 0.000 2.448 91 V HA 0.663 4.784 4.120 0.000 0.000 0.295 91 V C 0.372 176.377 176.094 -0.147 0.000 1.025 91 V CA -1.316 60.941 62.300 -0.071 0.000 0.859 91 V CB 1.645 33.443 31.823 -0.042 0.000 0.988 91 V HN 0.318 nan 8.190 nan 0.000 0.431 92 R N 3.885 124.330 120.500 -0.092 0.000 2.532 92 R HA 0.604 4.944 4.340 0.000 0.000 0.272 92 R C -0.710 175.380 176.300 -0.351 0.000 1.032 92 R CA -0.804 55.153 56.100 -0.237 0.000 1.089 92 R CB 1.290 31.457 30.300 -0.221 0.000 1.098 92 R HN 0.447 nan 8.270 nan 0.000 0.526 93 I N 2.538 122.779 120.570 -0.549 0.000 2.433 93 I HA 0.306 4.476 4.170 0.000 0.000 0.292 93 I C -0.689 174.988 176.117 -0.733 0.000 1.001 93 I CA -0.854 60.150 61.300 -0.494 0.000 1.119 93 I CB 1.163 38.891 38.000 -0.453 0.000 1.289 93 I HN 0.416 nan 8.210 nan 0.000 0.438 94 Y N 4.600 124.845 120.300 -0.092 0.000 2.341 94 Y HA 0.458 5.008 4.550 -0.000 0.000 0.338 94 Y C 0.199 176.031 175.900 -0.114 0.000 0.965 94 Y CA -0.907 57.123 58.100 -0.116 0.000 1.108 94 Y CB 1.943 40.468 38.460 0.108 0.000 1.180 94 Y HN 0.183 nan 8.280 nan 0.000 0.458 95 V N 3.217 123.051 119.914 -0.134 0.000 2.465 95 V HA 0.090 4.210 4.120 0.000 0.000 0.279 95 V C -0.116 176.052 176.094 0.124 0.000 1.045 95 V CA -0.734 61.580 62.300 0.023 0.000 0.938 95 V CB 1.393 33.227 31.823 0.019 0.000 0.986 95 V HN 0.672 nan 8.190 nan 0.000 0.467 96 D N 4.545 125.036 120.400 0.153 0.000 2.348 96 D HA 0.237 4.877 4.640 0.000 0.000 0.259 96 D C 0.187 176.606 176.300 0.198 0.000 1.296 96 D CA 0.013 54.107 54.000 0.157 0.000 0.931 96 D CB 0.979 41.899 40.800 0.201 0.000 1.067 96 D HN 0.668 nan 8.370 nan 0.000 0.503 97 A N 4.213 127.140 122.820 0.179 0.000 2.343 97 A HA 0.379 4.699 4.320 0.000 0.000 0.305 97 A C -0.108 177.549 177.584 0.122 0.000 1.308 97 A CA -0.636 51.497 52.037 0.160 0.000 0.949 97 A CB 0.513 19.514 19.000 0.001 0.000 1.148 97 A HN 0.362 nan 8.150 nan 0.000 0.545 98 V N 5.375 125.371 119.914 0.136 0.000 2.288 98 V HA 0.226 4.346 4.120 0.000 0.000 0.266 98 V C 0.744 176.813 176.094 -0.041 0.000 1.048 98 V CA 0.240 62.559 62.300 0.033 0.000 0.842 98 V CB -0.202 31.639 31.823 0.031 0.000 1.064 98 V HN 0.885 nan 8.190 nan 0.000 0.472 99 I N 0.719 121.242 120.570 -0.079 0.000 4.338 99 I HA 0.367 4.537 4.170 0.000 0.000 0.329 99 I C 1.461 177.525 176.117 -0.089 0.000 1.378 99 I CA 0.202 61.471 61.300 -0.051 0.000 1.170 99 I CB 0.248 38.219 38.000 -0.048 0.000 1.206 99 I HN 0.452 nan 8.210 nan 0.000 0.432 100 N N 1.700 120.314 118.700 -0.144 0.000 2.409 100 N HA -0.064 4.676 4.740 0.000 0.000 0.179 100 N C 0.358 175.889 175.510 0.036 0.000 1.032 100 N CA 0.952 54.000 53.050 -0.003 0.000 0.898 100 N CB 0.144 38.742 38.487 0.185 0.000 0.971 100 N HN 0.695 nan 8.380 nan 0.000 0.441 101 H N -3.730 115.354 119.070 0.023 0.000 2.967 101 H HA 0.249 4.805 4.556 -0.000 0.000 0.318 101 H C -0.567 174.751 175.328 -0.018 0.000 1.375 101 H CA -0.926 55.132 56.048 0.016 0.000 1.132 101 H CB 0.434 30.217 29.762 0.035 0.000 1.848 101 H HN -0.199 nan 8.280 nan 0.000 0.524 102 M N 0.897 120.579 119.600 0.137 0.000 2.330 102 M HA 0.311 4.791 4.480 0.000 0.000 0.218 102 M C 1.165 177.536 176.300 0.118 0.000 0.801 102 M CA -0.370 54.889 55.300 -0.069 0.000 1.764 102 M CB -0.043 32.223 32.600 -0.557 0.000 1.138 102 M HN 0.869 nan 8.290 nan 0.000 0.873 103 C N -0.172 119.190 119.300 0.105 0.000 2.517 103 C HA 0.799 5.259 4.460 0.000 0.000 0.357 103 C C 0.996 176.076 174.990 0.149 0.000 1.485 103 C CA -0.930 58.186 59.018 0.164 0.000 2.148 103 C CB -0.439 27.409 27.740 0.179 0.000 2.019 103 C HN 0.844 nan 8.230 nan 0.000 0.576 104 G N 1.656 110.523 108.800 0.111 0.000 2.353 104 G HA2 0.130 4.090 3.960 0.000 0.000 0.239 104 G HA3 0.130 4.090 3.960 0.000 0.000 0.239 104 G C 0.945 175.885 174.900 0.066 0.000 1.295 104 G CA 0.316 45.446 45.100 0.050 0.000 0.884 104 G HN 1.057 nan 8.290 nan 0.000 0.537 105 N N 1.666 120.374 118.700 0.014 0.000 2.364 105 N HA -0.110 4.630 4.740 0.000 0.000 0.183 105 N C 1.584 177.086 175.510 -0.013 0.000 1.022 105 N CA 1.092 54.138 53.050 -0.006 0.000 0.883 105 N CB 0.087 38.550 38.487 -0.041 0.000 0.965 105 N HN 0.421 nan 8.380 nan 0.000 0.438 106 A N 0.726 123.542 122.820 -0.007 0.000 2.345 106 A HA 0.321 4.641 4.320 0.000 0.000 0.225 106 A C 0.622 178.206 177.584 -0.000 0.000 1.243 106 A CA -0.414 51.614 52.037 -0.015 0.000 0.875 106 A CB 0.177 19.164 19.000 -0.022 0.000 0.929 106 A HN 0.098 nan 8.150 nan 0.000 0.502 107 V N 1.579 121.515 119.914 0.037 0.000 2.637 107 V HA 0.096 4.216 4.120 0.000 0.000 0.296 107 V C 0.765 176.847 176.094 -0.021 0.000 1.046 107 V CA -0.095 62.245 62.300 0.066 0.000 1.066 107 V CB 1.144 33.086 31.823 0.198 0.000 0.968 107 V HN 0.429 nan 8.190 nan 0.000 0.483 108 S N 3.478 119.145 115.700 -0.055 0.000 2.549 108 S HA 0.413 4.883 4.470 0.000 0.000 0.283 108 S C 0.547 174.932 174.600 -0.358 0.000 1.320 108 S CA -0.183 57.927 58.200 -0.150 0.000 1.058 108 S CB 0.873 64.010 63.200 -0.104 0.000 0.882 108 S HN 1.079 nan 8.310 nan 0.000 0.498 109 A N 2.509 125.084 122.820 -0.409 0.000 2.466 109 A HA 0.652 4.972 4.320 0.000 0.000 0.238 109 A C 1.048 178.285 177.584 -0.579 0.000 1.074 109 A CA 0.486 52.127 52.037 -0.659 0.000 0.774 109 A CB -0.482 18.269 19.000 -0.415 0.000 1.015 109 A HN 1.445 nan 8.150 nan 0.000 0.498 110 G N -0.783 107.535 108.800 -0.804 0.000 2.291 110 G HA2 0.371 4.331 3.960 0.000 0.000 0.249 110 G HA3 0.371 4.331 3.960 0.000 0.000 0.249 110 G C 0.036 174.771 174.900 -0.275 0.000 1.340 110 G CA 0.550 45.451 45.100 -0.332 0.000 1.017 110 G HN 1.787 nan 8.290 nan 0.000 0.470 111 T N -2.272 112.288 114.554 0.010 0.000 3.331 111 T HA 0.538 4.888 4.350 0.000 0.000 0.282 111 T C 0.715 175.533 174.700 0.196 0.000 1.010 111 T CA 0.936 63.132 62.100 0.160 0.000 0.928 111 T CB 0.720 69.680 68.868 0.153 0.000 1.154 111 T HN 1.183 nan 8.240 nan 0.000 0.516 112 S N 2.929 118.767 115.700 0.229 0.000 3.919 112 S HA 0.486 4.956 4.470 0.000 0.000 0.245 112 S C 0.079 174.855 174.600 0.292 0.000 1.344 112 S CA -0.489 57.850 58.200 0.233 0.000 0.896 112 S CB -1.008 62.308 63.200 0.192 0.000 1.557 112 S HN 0.776 nan 8.310 nan 0.000 0.468 113 S N 1.209 117.021 115.700 0.186 0.000 2.556 113 S HA 0.354 4.824 4.470 0.000 0.000 0.271 113 S C 0.842 175.460 174.600 0.029 0.000 1.135 113 S CA -0.362 57.873 58.200 0.058 0.000 0.858 113 S CB 1.041 64.255 63.200 0.024 0.000 1.114 113 S HN 0.436 nan 8.310 nan 0.000 0.468 114 T N -2.897 111.643 114.554 -0.024 0.000 3.051 114 T HA -0.047 4.303 4.350 0.000 0.000 0.269 114 T C 1.116 175.819 174.700 0.006 0.000 1.127 114 T CA 1.008 63.097 62.100 -0.019 0.000 1.107 114 T CB -0.567 68.272 68.868 -0.048 0.000 0.898 114 T HN 0.641 nan 8.240 nan 0.000 0.517 115 c N 0.898 119.508 118.600 0.016 0.000 3.243 115 c HA 0.675 5.245 4.570 0.000 0.000 0.286 115 c C 2.034 176.158 174.090 0.057 0.000 1.373 115 c CA -0.177 56.174 56.329 0.036 0.000 1.749 115 c CB -1.142 41.389 42.510 0.035 0.000 2.313 115 c HN 0.891 nan 8.230 nan 0.000 0.644 116 G N 1.523 110.367 108.800 0.073 0.000 2.148 116 G HA2 -0.224 3.736 3.960 0.000 0.000 0.254 116 G HA3 -0.224 3.736 3.960 0.000 0.000 0.254 116 G C 0.222 175.201 174.900 0.132 0.000 0.981 116 G CA 0.590 45.750 45.100 0.099 0.000 0.670 116 G HN 0.564 nan 8.290 nan 0.000 0.528 117 S N -0.349 115.430 115.700 0.132 0.000 2.560 117 S HA 0.383 4.853 4.470 0.000 0.000 0.284 117 S C 0.111 174.884 174.600 0.288 0.000 1.327 117 S CA -0.304 58.001 58.200 0.175 0.000 1.055 117 S CB 0.710 63.986 63.200 0.125 0.000 0.868 117 S HN 0.543 nan 8.310 nan 0.000 0.506 118 Y N 4.097 124.494 120.300 0.161 0.000 2.336 118 Y HA 0.500 5.049 4.550 -0.001 0.000 0.331 118 Y C -0.408 175.633 175.900 0.234 0.000 1.211 118 Y CA -0.611 57.571 58.100 0.136 0.000 1.346 118 Y CB 0.316 38.793 38.460 0.029 0.000 1.271 118 Y HN 0.566 nan 8.280 nan 0.000 0.538 119 F N 3.463 122.857 119.950 -0.928 0.000 2.665 119 F HA 0.431 4.958 4.527 0.000 0.000 0.308 119 F C -1.974 173.177 175.800 -1.082 0.000 1.112 119 F CA -1.459 56.038 58.000 -0.839 0.000 0.972 119 F CB 1.231 39.945 39.000 -0.478 0.000 1.295 119 F HN 0.419 nan 8.300 nan 0.000 0.440 120 N N 3.408 121.563 118.700 -0.908 0.000 2.617 120 N HA 0.420 5.161 4.740 0.000 0.000 0.263 120 N C -2.553 172.647 175.510 -0.515 0.000 1.074 120 N CA -2.186 50.458 53.050 -0.677 0.000 0.841 120 N CB 2.261 40.541 38.487 -0.344 0.000 1.221 120 N HN 0.288 nan 8.380 nan 0.000 0.529 121 P HA -0.038 nan 4.420 nan 0.000 0.215 121 P C 1.327 178.529 177.300 -0.163 0.000 1.157 121 P CA 1.322 64.320 63.100 -0.170 0.000 0.868 121 P CB 0.179 31.872 31.700 -0.012 0.000 0.788 122 G N -0.049 108.660 108.800 -0.151 0.000 2.476 122 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 122 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 122 G C 1.535 176.367 174.900 -0.112 0.000 1.164 122 G CA 1.579 46.609 45.100 -0.116 0.000 0.768 122 G HN 0.448 nan 8.290 nan 0.000 0.560 123 S N -1.173 114.457 115.700 -0.118 0.000 2.605 123 S HA 0.292 4.762 4.470 0.000 0.000 0.217 123 S C 1.111 175.669 174.600 -0.070 0.000 0.958 123 S CA 0.399 58.552 58.200 -0.078 0.000 0.919 123 S CB 0.179 63.351 63.200 -0.045 0.000 0.780 123 S HN 0.343 nan 8.310 nan 0.000 0.507 124 R N 0.305 120.723 120.500 -0.136 0.000 3.531 124 R HA -0.141 4.199 4.340 0.000 0.000 0.280 124 R C -1.469 174.900 176.300 0.115 0.000 1.130 124 R CA 0.921 56.944 56.100 -0.128 0.000 0.757 124 R CB -2.340 27.861 30.300 -0.165 0.000 1.218 124 R HN 0.519 nan 8.270 nan 0.000 0.454 125 D N -0.316 120.022 120.400 -0.103 0.000 2.392 125 D HA 0.327 4.967 4.640 0.000 0.000 0.228 125 D C -0.858 175.295 176.300 -0.244 0.000 1.074 125 D CA -0.138 53.858 54.000 -0.007 0.000 0.838 125 D CB 0.435 41.236 40.800 0.002 0.000 1.067 125 D HN 0.082 nan 8.370 nan 0.000 0.511 126 F N 4.887 125.018 119.950 0.302 0.000 2.550 126 F HA 0.288 4.814 4.527 -0.000 0.000 0.348 126 F C -1.536 174.385 175.800 0.201 0.000 1.219 126 F CA -1.538 56.622 58.000 0.267 0.000 1.203 126 F CB 1.820 41.015 39.000 0.326 0.000 1.436 126 F HN 0.273 nan 8.300 nan 0.000 0.541 127 P HA -0.042 nan 4.420 nan 0.000 0.236 127 P C 1.308 178.703 177.300 0.157 0.000 1.177 127 P CA 0.726 63.957 63.100 0.217 0.000 0.773 127 P CB 0.342 32.164 31.700 0.203 0.000 0.878 128 A N -0.201 122.710 122.820 0.153 0.000 2.168 128 A HA 0.009 4.329 4.320 0.000 0.000 0.215 128 A C 2.150 179.739 177.584 0.008 0.000 1.152 128 A CA 0.910 52.995 52.037 0.079 0.000 0.716 128 A CB -1.208 17.833 19.000 0.069 0.000 0.794 128 A HN 0.062 nan 8.150 nan 0.000 0.465 129 V N 0.691 120.588 119.914 -0.028 0.000 2.283 129 V HA 0.006 4.126 4.120 0.000 0.000 0.239 129 V C -1.430 174.607 176.094 -0.094 0.000 1.035 129 V CA 1.271 63.459 62.300 -0.188 0.000 1.018 129 V CB -1.103 30.369 31.823 -0.585 0.000 0.658 129 V HN 0.455 nan 8.190 nan 0.000 0.459 130 P HA 0.342 nan 4.420 nan 0.000 0.290 130 P C -1.781 175.591 177.300 0.120 0.000 1.275 130 P CA -0.101 63.047 63.100 0.080 0.000 0.841 130 P CB 1.142 32.936 31.700 0.157 0.000 1.042 131 Y N -0.112 120.400 120.300 0.354 0.000 2.524 131 Y HA 0.540 5.090 4.550 -0.000 0.000 0.344 131 Y C 0.961 177.135 175.900 0.458 0.000 1.012 131 Y CA -0.399 57.937 58.100 0.393 0.000 1.068 131 Y CB 2.218 40.877 38.460 0.333 0.000 1.249 131 Y HN 0.481 nan 8.280 nan 0.000 0.468 132 S N -1.217 114.864 115.700 0.634 0.000 2.720 132 S HA 0.554 5.024 4.470 0.000 0.000 0.287 132 S C 1.010 175.950 174.600 0.566 0.000 1.168 132 S CA -0.427 58.086 58.200 0.522 0.000 0.832 132 S CB 1.174 64.609 63.200 0.392 0.000 1.166 132 S HN 0.874 nan 8.310 nan 0.000 0.493 133 G N 0.197 109.221 108.800 0.374 0.000 2.597 133 G HA2 -0.251 3.709 3.960 0.000 0.000 0.222 133 G HA3 -0.251 3.709 3.960 0.000 0.000 0.222 133 G C 0.795 175.878 174.900 0.305 0.000 1.135 133 G CA 1.240 46.498 45.100 0.264 0.000 0.759 133 G HN 0.790 nan 8.290 nan 0.000 0.595 134 W N 0.916 122.338 121.300 0.203 0.000 2.468 134 W HA 0.122 4.781 4.660 -0.000 0.000 0.262 134 W C 1.400 177.995 176.519 0.126 0.000 1.241 134 W CA 0.709 58.136 57.345 0.136 0.000 1.232 134 W CB 0.221 29.729 29.460 0.079 0.000 1.124 134 W HN 0.135 nan 8.180 nan 0.000 0.597 135 D N -1.292 119.317 120.400 0.348 0.000 2.325 135 D HA 0.094 4.734 4.640 0.000 0.000 0.225 135 D C -0.304 175.740 176.300 -0.427 0.000 1.096 135 D CA 0.473 54.474 54.000 0.003 0.000 0.844 135 D CB -0.223 40.567 40.800 -0.016 0.000 0.925 135 D HN 0.022 nan 8.370 nan 0.000 0.513 136 F N -0.029 119.961 119.950 0.067 0.000 2.618 136 F HA 0.323 4.849 4.527 -0.001 0.000 0.332 136 F C 1.320 177.147 175.800 0.045 0.000 1.061 136 F CA -1.078 56.937 58.000 0.025 0.000 0.974 136 F CB 0.917 39.938 39.000 0.033 0.000 1.310 136 F HN -0.390 nan 8.300 nan 0.000 0.491 137 N N 0.751 119.594 118.700 0.238 0.000 2.314 137 N HA -0.021 4.719 4.740 0.000 0.000 0.200 137 N C 0.775 176.358 175.510 0.121 0.000 1.135 137 N CA 0.290 53.431 53.050 0.152 0.000 0.835 137 N CB -0.266 38.303 38.487 0.135 0.000 0.989 137 N HN 0.547 nan 8.380 nan 0.000 0.478 138 D N 0.321 120.795 120.400 0.123 0.000 2.149 138 D HA -0.167 4.473 4.640 0.000 0.000 0.194 138 D C 1.725 178.050 176.300 0.042 0.000 1.001 138 D CA 1.372 55.409 54.000 0.062 0.000 0.849 138 D CB -0.165 40.656 40.800 0.034 0.000 0.939 138 D HN 0.356 nan 8.370 nan 0.000 0.449 139 G N 0.243 109.069 108.800 0.044 0.000 2.572 139 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 139 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 139 G C 1.567 176.492 174.900 0.042 0.000 1.133 139 G CA 0.202 45.320 45.100 0.030 0.000 0.791 139 G HN 0.220 nan 8.290 nan 0.000 0.538 140 K N -0.525 119.912 120.400 0.061 0.000 2.211 140 K HA 0.055 4.375 4.320 0.000 0.000 0.201 140 K C 0.855 177.496 176.600 0.069 0.000 1.052 140 K CA -0.124 56.205 56.287 0.070 0.000 0.973 140 K CB -0.112 32.445 32.500 0.094 0.000 0.766 140 K HN 0.233 nan 8.250 nan 0.000 0.466 141 c N 2.767 121.406 118.600 0.064 0.000 2.648 141 c HA 0.144 4.714 4.570 0.000 0.000 0.419 141 c C 0.954 175.064 174.090 0.033 0.000 1.352 141 c CA -0.193 56.166 56.329 0.050 0.000 1.816 141 c CB -0.040 42.493 42.510 0.039 0.000 2.598 141 c HN 0.336 nan 8.230 nan 0.000 0.598 142 K N 3.399 123.816 120.400 0.030 0.000 2.387 142 K HA 0.109 4.429 4.320 0.000 0.000 0.203 142 K C 0.924 177.530 176.600 0.010 0.000 1.030 142 K CA 0.128 56.427 56.287 0.020 0.000 1.099 142 K CB -0.035 32.480 32.500 0.025 0.000 0.863 142 K HN 0.914 nan 8.250 nan 0.000 0.529 143 T N -2.647 111.909 114.554 0.003 0.000 2.899 143 T HA 0.261 4.611 4.350 0.000 0.000 0.295 143 T C 1.565 176.261 174.700 -0.006 0.000 1.033 143 T CA -0.092 62.005 62.100 -0.005 0.000 1.084 143 T CB 1.652 70.510 68.868 -0.016 0.000 0.979 143 T HN 0.141 nan 8.240 nan 0.000 0.532 144 G N 0.884 109.679 108.800 -0.008 0.000 2.418 144 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 144 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 144 G C 1.778 176.669 174.900 -0.014 0.000 1.158 144 G CA 0.883 45.977 45.100 -0.010 0.000 0.771 144 G HN 0.965 nan 8.290 nan 0.000 0.545 145 S N -0.598 115.092 115.700 -0.017 0.000 2.461 145 S HA 0.311 4.781 4.470 0.000 0.000 0.228 145 S C 2.075 176.661 174.600 -0.024 0.000 1.005 145 S CA 1.120 59.306 58.200 -0.022 0.000 0.942 145 S CB -0.139 63.046 63.200 -0.025 0.000 0.776 145 S HN 1.598 nan 8.310 nan 0.000 0.514 146 G N 0.853 109.641 108.800 -0.020 0.000 2.199 146 G HA2 -0.197 3.763 3.960 0.000 0.000 0.254 146 G HA3 -0.197 3.763 3.960 0.000 0.000 0.254 146 G C -0.334 174.550 174.900 -0.026 0.000 0.982 146 G CA 0.314 45.404 45.100 -0.017 0.000 0.632 146 G HN 0.577 nan 8.290 nan 0.000 0.529 147 D N -0.137 120.240 120.400 -0.038 0.000 2.440 147 D HA 0.586 5.226 4.640 0.000 0.000 0.258 147 D C 0.996 177.255 176.300 -0.068 0.000 1.092 147 D CA -0.664 53.301 54.000 -0.057 0.000 1.016 147 D CB 0.798 41.561 40.800 -0.061 0.000 1.141 147 D HN 0.235 nan 8.370 nan 0.000 0.552 148 I N 1.126 121.636 120.570 -0.100 0.000 2.533 148 I HA 0.001 4.171 4.170 0.000 0.000 0.284 148 I C 1.262 177.320 176.117 -0.099 0.000 1.109 148 I CA 0.544 61.758 61.300 -0.144 0.000 1.412 148 I CB 0.522 38.372 38.000 -0.250 0.000 1.396 148 I HN 0.316 nan 8.210 nan 0.000 0.543 149 E N 3.537 123.687 120.200 -0.083 0.000 2.367 149 E HA 0.070 4.420 4.350 0.000 0.000 0.204 149 E C -0.023 176.579 176.600 0.004 0.000 0.840 149 E CA 0.061 56.445 56.400 -0.027 0.000 1.051 149 E CB 0.541 30.228 29.700 -0.021 0.000 1.051 149 E HN 0.557 nan 8.360 nan 0.000 0.509 150 N N -0.544 118.137 118.700 -0.031 0.000 2.500 150 N HA 0.096 4.836 4.740 0.000 0.000 0.291 150 N C -0.952 174.544 175.510 -0.024 0.000 1.092 150 N CA -0.267 52.795 53.050 0.020 0.000 0.890 150 N CB 0.613 39.108 38.487 0.014 0.000 1.466 150 N HN -0.120 nan 8.380 nan 0.000 0.507 151 Y N 1.485 121.782 120.300 -0.006 0.000 2.616 151 Y HA 0.147 4.697 4.550 0.001 0.000 0.296 151 Y C 1.314 177.202 175.900 -0.020 0.000 1.154 151 Y CA 0.478 58.570 58.100 -0.014 0.000 1.325 151 Y CB 0.183 38.633 38.460 -0.017 0.000 1.007 151 Y HN 0.590 nan 8.280 nan 0.000 0.542 152 N N 0.056 118.816 118.700 0.100 0.000 2.461 152 N HA -0.071 4.669 4.740 0.000 0.000 0.188 152 N C -0.394 175.131 175.510 0.024 0.000 1.134 152 N CA 0.587 53.670 53.050 0.056 0.000 0.878 152 N CB 0.063 38.578 38.487 0.047 0.000 0.972 152 N HN 0.274 nan 8.380 nan 0.000 0.456 153 D N -0.016 120.384 120.400 -0.000 0.000 2.464 153 D HA 0.366 5.006 4.640 0.000 0.000 0.243 153 D C 0.801 177.075 176.300 -0.044 0.000 1.104 153 D CA -0.604 53.389 54.000 -0.011 0.000 0.883 153 D CB 0.974 41.767 40.800 -0.012 0.000 1.050 153 D HN -0.004 nan 8.370 nan 0.000 0.524 154 A N 2.842 125.640 122.820 -0.036 0.000 1.978 154 A HA -0.171 4.149 4.320 0.000 0.000 0.220 154 A C 2.000 179.492 177.584 -0.154 0.000 1.170 154 A CA 1.825 53.800 52.037 -0.102 0.000 0.636 154 A CB -0.522 18.434 19.000 -0.073 0.000 0.810 154 A HN 0.578 nan 8.150 nan 0.000 0.448 155 T N 0.277 114.830 114.554 -0.002 0.000 2.737 155 T HA -0.181 4.169 4.350 0.000 0.000 0.265 155 T C 2.159 176.881 174.700 0.037 0.000 1.038 155 T CA 1.708 63.879 62.100 0.118 0.000 1.144 155 T CB -0.319 68.677 68.868 0.215 0.000 0.866 155 T HN 0.878 nan 8.240 nan 0.000 0.434 156 Q N 0.990 120.785 119.800 -0.008 0.000 2.167 156 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 156 Q C 2.173 178.111 176.000 -0.103 0.000 0.970 156 Q CA 1.257 57.038 55.803 -0.037 0.000 0.855 156 Q CB -0.752 27.957 28.738 -0.048 0.000 0.911 156 Q HN 0.316 nan 8.270 nan 0.000 0.438 157 V N 1.062 120.869 119.914 -0.177 0.000 2.453 157 V HA -0.266 3.854 4.120 0.000 0.000 0.252 157 V C 2.198 178.220 176.094 -0.121 0.000 1.068 157 V CA 2.263 64.431 62.300 -0.219 0.000 1.070 157 V CB -0.516 31.125 31.823 -0.305 0.000 0.664 157 V HN 0.310 nan 8.190 nan 0.000 0.461 158 R N -0.380 119.977 120.500 -0.237 0.000 2.156 158 R HA 0.048 4.388 4.340 0.000 0.000 0.207 158 R C 1.681 177.967 176.300 -0.023 0.000 1.040 158 R CA 0.861 56.788 56.100 -0.288 0.000 1.013 158 R CB -0.235 29.479 30.300 -0.976 0.000 0.931 158 R HN 0.453 nan 8.270 nan 0.000 0.465 159 D N -1.298 119.137 120.400 0.058 0.000 2.389 159 D HA 0.115 4.755 4.640 0.000 0.000 0.206 159 D C -0.023 176.326 176.300 0.081 0.000 1.055 159 D CA 0.289 54.372 54.000 0.139 0.000 0.856 159 D CB 0.370 41.289 40.800 0.198 0.000 0.957 159 D HN 0.082 nan 8.370 nan 0.000 0.509 160 c N 0.611 119.228 118.600 0.029 0.000 2.407 160 c HA 0.491 5.061 4.570 0.000 0.000 0.366 160 c C 0.608 174.685 174.090 -0.022 0.000 1.213 160 c CA -1.021 55.310 56.329 0.003 0.000 2.011 160 c CB 1.464 43.959 42.510 -0.026 0.000 2.306 160 c HN 0.050 nan 8.230 nan 0.000 0.527 161 R N 1.208 121.686 120.500 -0.037 0.000 2.296 161 R HA 0.289 4.629 4.340 0.000 0.000 0.323 161 R C -0.575 175.642 176.300 -0.138 0.000 1.067 161 R CA -0.407 55.653 56.100 -0.067 0.000 0.946 161 R CB 0.158 30.427 30.300 -0.052 0.000 0.991 161 R HN 0.494 nan 8.270 nan 0.000 0.448 162 L N 3.225 124.315 121.223 -0.221 0.000 2.456 162 L HA -0.020 4.320 4.340 0.000 0.000 0.277 162 L C 0.070 176.787 176.870 -0.255 0.000 1.124 162 L CA 0.831 55.480 54.840 -0.319 0.000 0.880 162 L CB 0.629 42.354 42.059 -0.556 0.000 1.192 162 L HN 0.736 nan 8.230 nan 0.000 0.463 163 S N 4.264 119.855 115.700 -0.183 0.000 3.486 163 S HA -0.186 4.284 4.470 0.000 0.000 0.371 163 S C 1.227 175.734 174.600 -0.155 0.000 1.001 163 S CA 1.176 59.280 58.200 -0.161 0.000 1.164 163 S CB -1.825 61.260 63.200 -0.192 0.000 0.911 163 S HN 1.821 nan 8.310 nan 0.000 0.472 164 G N -0.883 107.841 108.800 -0.127 0.000 2.184 164 G HA2 -0.309 3.651 3.960 0.000 0.000 0.264 164 G HA3 -0.309 3.651 3.960 0.000 0.000 0.264 164 G C 0.023 174.869 174.900 -0.090 0.000 0.975 164 G CA 0.293 45.335 45.100 -0.096 0.000 0.642 164 G HN 0.702 nan 8.290 nan 0.000 0.536 165 L N 0.955 122.093 121.223 -0.141 0.000 2.410 165 L HA 0.346 4.686 4.340 0.000 0.000 0.273 165 L C 1.331 178.189 176.870 -0.021 0.000 1.144 165 L CA -0.600 54.163 54.840 -0.129 0.000 0.863 165 L CB 0.672 42.499 42.059 -0.387 0.000 1.140 165 L HN 0.090 nan 8.230 nan 0.000 0.463 166 L N 3.406 124.667 121.223 0.062 0.000 2.534 166 L HA -0.017 4.323 4.340 0.000 0.000 0.271 166 L C 0.166 177.219 176.870 0.306 0.000 1.178 166 L CA 0.237 55.147 54.840 0.116 0.000 0.907 166 L CB 0.092 42.132 42.059 -0.031 0.000 1.164 166 L HN 0.558 nan 8.230 nan 0.000 0.482 167 D N 3.889 124.471 120.400 0.303 0.000 2.347 167 D HA 0.329 4.969 4.640 0.000 0.000 0.235 167 D C -0.266 176.154 176.300 0.200 0.000 1.149 167 D CA -0.313 53.825 54.000 0.231 0.000 0.850 167 D CB 0.746 41.629 40.800 0.140 0.000 1.061 167 D HN 0.251 nan 8.370 nan 0.000 0.487 168 L N 2.431 123.649 121.223 -0.008 0.000 2.456 168 L HA 0.252 4.592 4.340 0.000 0.000 0.272 168 L C 0.787 177.567 176.870 -0.149 0.000 1.189 168 L CA -0.572 54.072 54.840 -0.328 0.000 0.846 168 L CB 0.799 42.606 42.059 -0.420 0.000 1.111 168 L HN 0.491 nan 8.230 nan 0.000 0.475 169 A N 5.213 127.916 122.820 -0.194 0.000 3.037 169 A HA 0.287 4.607 4.320 0.000 0.000 0.272 169 A C 1.069 178.644 177.584 -0.015 0.000 1.723 169 A CA -0.329 51.686 52.037 -0.036 0.000 1.413 169 A CB -0.629 18.374 19.000 0.005 0.000 1.112 169 A HN 0.818 nan 8.150 nan 0.000 0.606 170 L N 0.902 122.135 121.223 0.017 0.000 2.633 170 L HA -0.051 4.289 4.340 0.000 0.000 0.235 170 L C 2.280 179.179 176.870 0.047 0.000 1.163 170 L CA 0.830 55.688 54.840 0.030 0.000 0.859 170 L CB -0.227 41.868 42.059 0.060 0.000 0.973 170 L HN 0.673 nan 8.230 nan 0.000 0.451 171 G N -0.103 108.728 108.800 0.051 0.000 2.650 171 G HA2 -0.061 3.899 3.960 0.000 0.000 0.214 171 G HA3 -0.061 3.899 3.960 0.000 0.000 0.214 171 G C 0.768 175.684 174.900 0.026 0.000 1.136 171 G CA -0.140 44.975 45.100 0.025 0.000 0.789 171 G HN 0.228 nan 8.290 nan 0.000 0.536 172 K N 0.739 121.165 120.400 0.044 0.000 2.234 172 K HA 0.155 4.475 4.320 0.000 0.000 0.282 172 K C 0.229 176.868 176.600 0.064 0.000 1.039 172 K CA -0.306 56.020 56.287 0.067 0.000 0.928 172 K CB 1.925 34.490 32.500 0.110 0.000 1.039 172 K HN -0.043 nan 8.250 nan 0.000 0.470 173 D N 1.865 122.301 120.400 0.061 0.000 2.182 173 D HA -0.244 4.396 4.640 0.000 0.000 0.201 173 D C 1.506 177.847 176.300 0.068 0.000 0.986 173 D CA 1.464 55.492 54.000 0.048 0.000 0.847 173 D CB 0.047 40.871 40.800 0.039 0.000 0.942 173 D HN 0.618 nan 8.370 nan 0.000 0.467 174 Y N 0.253 120.563 120.300 0.016 0.000 2.145 174 Y HA -0.179 4.371 4.550 0.001 0.000 0.286 174 Y C 2.088 178.037 175.900 0.081 0.000 1.145 174 Y CA 1.475 59.597 58.100 0.036 0.000 1.148 174 Y CB -0.472 38.010 38.460 0.037 0.000 0.981 174 Y HN -0.078 nan 8.280 nan 0.000 0.507 175 V N 0.922 120.871 119.914 0.059 0.000 2.358 175 V HA -0.301 3.819 4.120 0.000 0.000 0.246 175 V C 2.363 178.430 176.094 -0.046 0.000 1.047 175 V CA 2.281 64.603 62.300 0.036 0.000 1.035 175 V CB -0.645 31.192 31.823 0.023 0.000 0.658 175 V HN 0.343 nan 8.190 nan 0.000 0.452 176 R N 0.208 120.681 120.500 -0.045 0.000 2.091 176 R HA -0.146 4.194 4.340 0.000 0.000 0.238 176 R C 2.542 178.776 176.300 -0.111 0.000 1.136 176 R CA 1.811 57.873 56.100 -0.064 0.000 0.959 176 R CB -0.573 29.704 30.300 -0.039 0.000 0.856 176 R HN 0.459 nan 8.270 nan 0.000 0.437 177 S N 0.630 116.250 115.700 -0.133 0.000 2.383 177 S HA -0.057 4.413 4.470 0.000 0.000 0.227 177 S C 1.688 176.160 174.600 -0.212 0.000 1.026 177 S CA 0.925 59.032 58.200 -0.154 0.000 0.981 177 S CB 0.009 63.132 63.200 -0.128 0.000 0.818 177 S HN 0.227 nan 8.310 nan 0.000 0.472 178 K N 1.035 121.252 120.400 -0.305 0.000 2.097 178 K HA 0.055 4.375 4.320 0.000 0.000 0.205 178 K C 1.980 178.422 176.600 -0.263 0.000 1.050 178 K CA 0.872 56.988 56.287 -0.286 0.000 0.938 178 K CB -0.456 31.817 32.500 -0.378 0.000 0.718 178 K HN 0.387 nan 8.250 nan 0.000 0.442 179 I N 1.018 121.447 120.570 -0.235 0.000 2.202 179 I HA -0.257 3.914 4.170 0.000 0.000 0.242 179 I C 2.498 178.445 176.117 -0.283 0.000 1.091 179 I CA 1.158 62.267 61.300 -0.318 0.000 1.368 179 I CB -0.378 37.508 38.000 -0.189 0.000 1.058 179 I HN 0.056 nan 8.210 nan 0.000 0.410 180 A N 0.206 122.888 122.820 -0.229 0.000 1.933 180 A HA -0.283 4.037 4.320 0.000 0.000 0.218 180 A C 2.294 179.744 177.584 -0.223 0.000 1.175 180 A CA 2.011 53.910 52.037 -0.230 0.000 0.628 180 A CB -0.699 18.199 19.000 -0.170 0.000 0.814 180 A HN 0.532 nan 8.150 nan 0.000 0.444 181 E N -1.357 118.737 120.200 -0.177 0.000 2.058 181 E HA -0.277 4.073 4.350 0.000 0.000 0.194 181 E C 1.879 178.433 176.600 -0.076 0.000 0.997 181 E CA 1.740 58.065 56.400 -0.125 0.000 0.801 181 E CB -0.408 29.233 29.700 -0.098 0.000 0.746 181 E HN 0.700 nan 8.360 nan 0.000 0.450 182 Y N 0.979 121.125 120.300 -0.257 0.000 2.097 182 Y HA -0.213 4.337 4.550 0.000 0.000 0.282 182 Y C 2.097 177.900 175.900 -0.161 0.000 1.152 182 Y CA 2.130 60.095 58.100 -0.225 0.000 1.136 182 Y CB -0.465 37.634 38.460 -0.603 0.000 0.975 182 Y HN 0.055 nan 8.280 nan 0.000 0.498 183 M N 0.093 119.361 119.600 -0.554 0.000 2.159 183 M HA -0.217 4.263 4.480 0.000 0.000 0.263 183 M C 1.779 177.919 176.300 -0.267 0.000 1.063 183 M CA 1.604 56.549 55.300 -0.591 0.000 1.110 183 M CB -0.423 31.725 32.600 -0.753 0.000 1.374 183 M HN 0.250 nan 8.290 nan 0.000 0.411 184 N N -0.291 118.239 118.700 -0.284 0.000 2.188 184 N HA -0.166 4.574 4.740 0.000 0.000 0.184 184 N C 1.527 176.961 175.510 -0.126 0.000 1.018 184 N CA 1.148 53.984 53.050 -0.355 0.000 0.858 184 N CB -0.640 37.456 38.487 -0.652 0.000 0.989 184 N HN 0.545 nan 8.380 nan 0.000 0.426 185 H N 0.684 119.662 119.070 -0.155 0.000 2.289 185 H HA -0.098 4.458 4.556 -0.000 0.000 0.296 185 H C 2.001 177.315 175.328 -0.024 0.000 1.091 185 H CA 1.489 57.507 56.048 -0.050 0.000 1.274 185 H CB -0.024 29.728 29.762 -0.016 0.000 1.364 185 H HN 0.085 nan 8.280 nan 0.000 0.490 186 L N 0.260 121.423 121.223 -0.101 0.000 2.017 186 L HA -0.217 4.123 4.340 0.000 0.000 0.208 186 L C 2.779 179.645 176.870 -0.007 0.000 1.073 186 L CA 1.166 55.940 54.840 -0.109 0.000 0.745 186 L CB -0.378 41.587 42.059 -0.156 0.000 0.894 186 L HN 0.361 nan 8.230 nan 0.000 0.432 187 I N 0.042 120.626 120.570 0.022 0.000 2.118 187 I HA -0.355 3.815 4.170 0.000 0.000 0.241 187 I C 2.123 178.297 176.117 0.094 0.000 1.070 187 I CA 1.505 62.819 61.300 0.024 0.000 1.327 187 I CB -0.415 37.609 38.000 0.039 0.000 1.034 187 I HN 0.303 nan 8.210 nan 0.000 0.405 188 D N 0.615 121.101 120.400 0.144 0.000 2.178 188 D HA -0.107 4.533 4.640 0.000 0.000 0.202 188 D C 2.227 178.654 176.300 0.211 0.000 0.974 188 D CA 1.143 55.266 54.000 0.205 0.000 0.841 188 D CB -0.207 40.733 40.800 0.232 0.000 0.953 188 D HN 0.364 nan 8.370 nan 0.000 0.478 189 I N -0.132 120.548 120.570 0.183 0.000 2.264 189 I HA -0.167 4.003 4.170 0.000 0.000 0.248 189 I C 1.736 177.980 176.117 0.211 0.000 1.111 189 I CA 1.563 62.971 61.300 0.180 0.000 1.382 189 I CB -0.013 38.071 38.000 0.140 0.000 1.060 189 I HN 0.196 nan 8.210 nan 0.000 0.418 190 G N -0.364 108.535 108.800 0.164 0.000 2.321 190 G HA2 -0.132 3.828 3.960 0.000 0.000 0.174 190 G HA3 -0.132 3.828 3.960 0.000 0.000 0.174 190 G C 0.126 175.007 174.900 -0.032 0.000 1.008 190 G CA -0.393 44.821 45.100 0.190 0.000 0.739 190 G HN 0.035 nan 8.290 nan 0.000 0.502 191 V N 1.326 121.149 119.914 -0.152 0.000 2.763 191 V HA 0.385 4.505 4.120 0.000 0.000 0.306 191 V C 1.680 177.506 176.094 -0.447 0.000 1.059 191 V CA 1.294 63.387 62.300 -0.345 0.000 1.138 191 V CB 1.468 33.066 31.823 -0.375 0.000 0.940 191 V HN 0.839 nan 8.190 nan 0.000 0.489 192 A N 3.299 125.766 122.820 -0.589 0.000 2.267 192 A HA 0.657 4.977 4.320 0.000 0.000 0.213 192 A C 0.934 178.300 177.584 -0.364 0.000 1.192 192 A CA 0.792 52.473 52.037 -0.594 0.000 0.851 192 A CB -0.048 18.637 19.000 -0.525 0.000 0.881 192 A HN 1.408 nan 8.150 nan 0.000 0.494 193 G N -1.906 106.613 108.800 -0.470 0.000 2.327 193 G HA2 0.436 4.396 3.960 0.000 0.000 0.291 193 G HA3 0.436 4.396 3.960 0.000 0.000 0.291 193 G C -1.670 172.858 174.900 -0.620 0.000 1.290 193 G CA -0.760 44.201 45.100 -0.233 0.000 0.857 193 G HN 0.228 nan 8.290 nan 0.000 0.520 194 F N 0.040 119.977 119.950 -0.021 0.000 2.581 194 F HA 0.652 5.180 4.527 0.001 0.000 0.311 194 F C 0.270 175.686 175.800 -0.640 0.000 1.113 194 F CA -0.841 57.023 58.000 -0.226 0.000 0.935 194 F CB 2.450 41.318 39.000 -0.219 0.000 1.232 194 F HN 0.421 nan 8.300 nan 0.000 0.445 195 R N 4.150 124.333 120.500 -0.529 0.000 2.196 195 R HA 0.481 4.821 4.340 0.000 0.000 0.340 195 R C -1.018 175.116 176.300 -0.277 0.000 1.043 195 R CA -0.228 55.366 56.100 -0.843 0.000 0.883 195 R CB 0.266 30.225 30.300 -0.569 0.000 1.078 195 R HN 0.773 nan 8.270 nan 0.000 0.462 196 I N 4.480 124.907 120.570 -0.237 0.000 2.308 196 I HA 0.006 4.177 4.170 0.000 0.000 0.293 196 I C 0.394 176.504 176.117 -0.013 0.000 1.078 196 I CA -0.370 60.877 61.300 -0.088 0.000 1.292 196 I CB 0.751 38.697 38.000 -0.090 0.000 1.423 196 I HN 0.541 nan 8.210 nan 0.000 0.493 197 D N 5.913 126.353 120.400 0.066 0.000 2.443 197 D HA 0.237 4.877 4.640 0.000 0.000 0.239 197 D C 0.889 177.275 176.300 0.143 0.000 1.136 197 D CA 0.553 54.647 54.000 0.157 0.000 0.879 197 D CB 0.758 41.724 40.800 0.277 0.000 1.195 197 D HN 0.779 nan 8.370 nan 0.000 0.443 198 A N 2.756 125.682 122.820 0.177 0.000 2.745 198 A HA -0.238 4.082 4.320 0.000 0.000 0.296 198 A C 1.835 179.498 177.584 0.132 0.000 1.500 198 A CA 1.159 53.346 52.037 0.250 0.000 0.766 198 A CB -2.099 17.121 19.000 0.366 0.000 1.030 198 A HN 0.450 nan 8.150 nan 0.000 0.489 199 S N -0.598 115.081 115.700 -0.034 0.000 2.399 199 S HA -0.162 4.308 4.470 0.000 0.000 0.231 199 S C 1.844 176.254 174.600 -0.317 0.000 1.022 199 S CA 1.498 59.590 58.200 -0.180 0.000 0.983 199 S CB -0.157 62.843 63.200 -0.333 0.000 0.803 199 S HN 0.838 nan 8.310 nan 0.000 0.480 200 K N 0.627 120.786 120.400 -0.401 0.000 2.211 200 K HA -0.163 4.157 4.320 0.000 0.000 0.204 200 K C 1.134 177.473 176.600 -0.435 0.000 1.047 200 K CA 1.235 57.263 56.287 -0.432 0.000 0.935 200 K CB -0.140 32.067 32.500 -0.487 0.000 0.728 200 K HN 0.479 nan 8.250 nan 0.000 0.452 201 H N -0.575 118.466 119.070 -0.049 0.000 2.539 201 H HA 0.156 4.712 4.556 -0.000 0.000 0.267 201 H C 0.085 175.366 175.328 -0.079 0.000 0.982 201 H CA 0.387 56.393 56.048 -0.070 0.000 1.146 201 H CB 0.055 29.811 29.762 -0.009 0.000 1.382 201 H HN 0.180 nan 8.280 nan 0.000 0.577 202 M N -0.221 119.383 119.600 0.007 0.000 2.465 202 M HA 0.185 4.665 4.480 0.000 0.000 0.316 202 M C -0.940 175.370 176.300 0.017 0.000 1.121 202 M CA -0.855 54.471 55.300 0.042 0.000 0.934 202 M CB 2.220 34.896 32.600 0.127 0.000 1.692 202 M HN -0.018 nan 8.290 nan 0.000 0.444 203 W N 2.940 124.293 121.300 0.088 0.000 2.264 203 W HA 0.169 4.828 4.660 -0.000 0.000 0.331 203 W C -1.707 174.804 176.519 -0.013 0.000 1.364 203 W CA -0.844 56.512 57.345 0.018 0.000 1.253 203 W CB -0.253 29.205 29.460 -0.003 0.000 1.215 203 W HN 0.502 nan 8.180 nan 0.000 0.561 204 P HA -0.210 nan 4.420 nan 0.000 0.217 204 P C 1.714 179.038 177.300 0.040 0.000 1.148 204 P CA 2.341 65.378 63.100 -0.104 0.000 0.828 204 P CB 0.100 31.578 31.700 -0.371 0.000 0.783 205 G N -0.608 108.247 108.800 0.091 0.000 2.422 205 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 205 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 205 G C 1.198 176.137 174.900 0.065 0.000 1.140 205 G CA 0.685 45.819 45.100 0.058 0.000 0.775 205 G HN 0.183 nan 8.290 nan 0.000 0.545 206 D N 0.563 121.037 120.400 0.124 0.000 2.123 206 D HA -0.010 4.630 4.640 0.000 0.000 0.200 206 D C 2.585 178.925 176.300 0.066 0.000 0.976 206 D CA 0.236 54.296 54.000 0.100 0.000 0.831 206 D CB -0.117 40.782 40.800 0.165 0.000 0.974 206 D HN 0.338 nan 8.370 nan 0.000 0.469 207 I N 1.064 121.687 120.570 0.088 0.000 2.163 207 I HA -0.275 3.895 4.170 0.000 0.000 0.243 207 I C 2.500 178.629 176.117 0.019 0.000 1.085 207 I CA 1.113 62.446 61.300 0.054 0.000 1.347 207 I CB -0.258 37.808 38.000 0.110 0.000 1.044 207 I HN -0.022 nan 8.210 nan 0.000 0.408 208 K N 1.513 121.933 120.400 0.032 0.000 2.044 208 K HA -0.260 4.060 4.320 0.000 0.000 0.210 208 K C 2.187 178.785 176.600 -0.004 0.000 1.049 208 K CA 1.958 58.253 56.287 0.013 0.000 0.927 208 K CB -0.202 32.311 32.500 0.021 0.000 0.713 208 K HN 0.323 nan 8.250 nan 0.000 0.443 209 A N 1.378 124.199 122.820 0.000 0.000 1.940 209 A HA -0.157 4.163 4.320 0.000 0.000 0.219 209 A C 2.168 179.734 177.584 -0.030 0.000 1.176 209 A CA 1.628 53.659 52.037 -0.011 0.000 0.631 209 A CB -0.522 18.476 19.000 -0.005 0.000 0.814 209 A HN 0.386 nan 8.150 nan 0.000 0.446 210 I N -0.335 120.210 120.570 -0.042 0.000 2.202 210 I HA -0.244 3.926 4.170 0.000 0.000 0.242 210 I C 2.283 178.340 176.117 -0.100 0.000 1.091 210 I CA 1.105 62.355 61.300 -0.082 0.000 1.368 210 I CB -0.327 37.611 38.000 -0.102 0.000 1.058 210 I HN 0.288 nan 8.210 nan 0.000 0.410 211 L N 0.176 121.348 121.223 -0.085 0.000 2.131 211 L HA -0.217 4.123 4.340 0.000 0.000 0.210 211 L C 1.935 178.772 176.870 -0.054 0.000 1.092 211 L CA 1.009 55.797 54.840 -0.085 0.000 0.759 211 L CB -0.839 41.180 42.059 -0.067 0.000 0.903 211 L HN 0.263 nan 8.230 nan 0.000 0.435 212 D N 0.642 121.021 120.400 -0.036 0.000 2.265 212 D HA -0.158 4.482 4.640 0.000 0.000 0.208 212 D C 1.845 178.136 176.300 -0.016 0.000 0.977 212 D CA 1.190 55.178 54.000 -0.018 0.000 0.871 212 D CB -0.030 40.763 40.800 -0.011 0.000 0.925 212 D HN 0.369 nan 8.370 nan 0.000 0.485 213 K N -0.225 120.154 120.400 -0.034 0.000 2.404 213 K HA 0.160 4.480 4.320 0.000 0.000 0.194 213 K C 0.567 177.153 176.600 -0.023 0.000 1.023 213 K CA -0.069 56.201 56.287 -0.028 0.000 1.094 213 K CB 0.670 33.138 32.500 -0.055 0.000 0.841 213 K HN 0.098 nan 8.250 nan 0.000 0.523 214 L N 1.520 122.721 121.223 -0.037 0.000 2.371 214 L HA 0.183 4.523 4.340 0.000 0.000 0.272 214 L C 0.565 177.485 176.870 0.085 0.000 1.124 214 L CA -0.505 54.307 54.840 -0.047 0.000 0.816 214 L CB 0.479 42.494 42.059 -0.072 0.000 1.129 214 L HN 0.207 nan 8.230 nan 0.000 0.448 215 H N 1.185 120.247 119.070 -0.013 0.000 2.757 215 H HA 0.041 4.597 4.556 0.000 0.000 0.370 215 H C -0.068 175.257 175.328 -0.004 0.000 1.172 215 H CA -0.598 55.449 56.048 -0.002 0.000 1.426 215 H CB 0.530 30.298 29.762 0.010 0.000 1.438 215 H HN 0.587 nan 8.280 nan 0.000 0.612 216 N N 0.630 119.407 118.700 0.127 0.000 2.381 216 N HA 0.028 4.768 4.740 0.000 0.000 0.241 216 N C -0.176 175.373 175.510 0.066 0.000 1.279 216 N CA -0.491 52.597 53.050 0.064 0.000 0.896 216 N CB 0.661 39.173 38.487 0.042 0.000 1.118 216 N HN 0.222 nan 8.380 nan 0.000 0.438 217 L N 1.071 122.284 121.223 -0.016 0.000 2.482 217 L HA -0.004 4.336 4.340 0.000 0.000 0.273 217 L C 1.083 178.034 176.870 0.136 0.000 1.228 217 L CA -0.200 54.589 54.840 -0.086 0.000 0.827 217 L CB 0.062 41.807 42.059 -0.524 0.000 1.099 217 L HN 0.639 nan 8.230 nan 0.000 0.494 218 N N 0.911 119.782 118.700 0.285 0.000 2.434 218 N HA -0.078 4.662 4.740 0.000 0.000 0.268 218 N C 0.849 176.569 175.510 0.351 0.000 1.256 218 N CA 0.285 53.539 53.050 0.341 0.000 0.914 218 N CB 1.019 39.770 38.487 0.440 0.000 1.088 218 N HN 0.646 nan 8.380 nan 0.000 0.478 219 S N 2.891 118.683 115.700 0.153 0.000 2.555 219 S HA -0.000 4.470 4.470 0.000 0.000 0.230 219 S C 1.181 175.772 174.600 -0.016 0.000 0.978 219 S CA 0.063 58.318 58.200 0.092 0.000 0.934 219 S CB -0.001 63.223 63.200 0.040 0.000 0.766 219 S HN 0.570 nan 8.310 nan 0.000 0.533 220 N N 0.505 119.122 118.700 -0.139 0.000 2.270 220 N HA -0.007 4.733 4.740 0.000 0.000 0.181 220 N C 0.759 176.005 175.510 -0.441 0.000 1.016 220 N CA 1.131 53.944 53.050 -0.395 0.000 0.870 220 N CB -0.094 37.927 38.487 -0.777 0.000 0.979 220 N HN 0.605 nan 8.380 nan 0.000 0.431 221 W N -0.323 120.882 121.300 -0.159 0.000 2.871 221 W HA 0.285 4.945 4.660 -0.000 0.000 0.267 221 W C -0.089 176.057 176.519 -0.621 0.000 1.180 221 W CA -0.199 56.866 57.345 -0.466 0.000 1.463 221 W CB -0.004 28.999 29.460 -0.762 0.000 0.966 221 W HN -0.176 nan 8.180 nan 0.000 0.605 222 F N 1.726 121.789 119.950 0.189 0.000 2.508 222 F HA 0.443 4.970 4.527 0.000 0.000 0.325 222 F C -1.722 174.114 175.800 0.060 0.000 1.090 222 F CA -2.854 55.212 58.000 0.109 0.000 0.945 222 F CB 0.181 39.239 39.000 0.097 0.000 1.156 222 F HN -0.429 nan 8.300 nan 0.000 0.463 223 P HA -0.024 nan 4.420 nan 0.000 0.268 223 P C -0.449 176.922 177.300 0.120 0.000 1.208 223 P CA -0.196 62.978 63.100 0.123 0.000 0.777 223 P CB 0.574 32.333 31.700 0.098 0.000 0.875 224 E N 0.580 120.824 120.200 0.075 0.000 2.502 224 E HA 0.172 4.522 4.350 0.000 0.000 0.261 224 E C 1.193 177.825 176.600 0.054 0.000 0.974 224 E CA 1.140 57.575 56.400 0.057 0.000 0.936 224 E CB -0.452 29.269 29.700 0.034 0.000 0.926 224 E HN 0.779 nan 8.360 nan 0.000 0.459 225 G N 2.860 111.688 108.800 0.047 0.000 2.159 225 G HA2 -0.281 3.679 3.960 0.000 0.000 0.256 225 G HA3 -0.281 3.679 3.960 0.000 0.000 0.256 225 G C 0.083 175.006 174.900 0.038 0.000 0.977 225 G CA 0.265 45.388 45.100 0.038 0.000 0.652 225 G HN 0.506 nan 8.290 nan 0.000 0.531 226 S N 0.663 116.392 115.700 0.048 0.000 2.531 226 S HA 0.457 4.927 4.470 0.000 0.000 0.279 226 S C 0.512 175.100 174.600 -0.019 0.000 1.305 226 S CA 0.104 58.319 58.200 0.025 0.000 1.058 226 S CB 1.125 64.353 63.200 0.046 0.000 0.899 226 S HN 0.499 nan 8.310 nan 0.000 0.493 227 K N 3.325 123.712 120.400 -0.023 0.000 2.156 227 K HA 0.430 4.750 4.320 0.000 0.000 0.254 227 K C -2.624 173.953 176.600 -0.039 0.000 0.950 227 K CA -2.305 53.968 56.287 -0.024 0.000 0.849 227 K CB 0.689 33.180 32.500 -0.016 0.000 1.100 227 K HN 0.315 nan 8.250 nan 0.000 0.434 228 P HA -0.108 nan 4.420 nan 0.000 0.265 228 P C -0.589 176.780 177.300 0.115 0.000 1.193 228 P CA -0.051 63.062 63.100 0.020 0.000 0.765 228 P CB 0.268 32.053 31.700 0.143 0.000 0.823 229 F N 4.915 124.855 119.950 -0.017 0.000 2.578 229 F HA 0.141 4.668 4.527 0.000 0.000 0.381 229 F C -0.034 175.814 175.800 0.079 0.000 1.069 229 F CA -0.399 57.610 58.000 0.015 0.000 1.231 229 F CB -0.110 38.931 39.000 0.068 0.000 1.086 229 F HN 0.129 nan 8.300 nan 0.000 0.564 230 I N 8.765 129.167 120.570 -0.279 0.000 2.389 230 I HA 0.193 4.363 4.170 0.000 0.000 0.288 230 I C -1.089 174.753 176.117 -0.458 0.000 0.999 230 I CA -0.780 60.345 61.300 -0.292 0.000 1.129 230 I CB 1.036 38.951 38.000 -0.141 0.000 1.288 230 I HN 0.537 nan 8.210 nan 0.000 0.444 231 Y N 3.417 123.384 120.300 -0.556 0.000 2.361 231 Y HA 0.709 5.259 4.550 0.000 0.000 0.337 231 Y C -0.639 175.163 175.900 -0.164 0.000 0.965 231 Y CA -1.205 56.655 58.100 -0.400 0.000 1.091 231 Y CB 0.966 39.115 38.460 -0.517 0.000 1.182 231 Y HN 0.485 nan 8.280 nan 0.000 0.450 232 Q N 2.646 122.458 119.800 0.019 0.000 2.290 232 Q HA 0.203 4.543 4.340 0.000 0.000 0.259 232 Q C -0.632 175.387 176.000 0.031 0.000 0.941 232 Q CA -0.820 54.968 55.803 -0.025 0.000 0.912 232 Q CB 2.035 30.759 28.738 -0.024 0.000 1.244 232 Q HN 0.714 nan 8.270 nan 0.000 0.441 233 E N 3.106 123.324 120.200 0.030 0.000 2.159 233 E HA 0.145 4.495 4.350 0.000 0.000 0.272 233 E C -1.344 175.272 176.600 0.027 0.000 1.138 233 E CA -0.086 56.400 56.400 0.142 0.000 0.915 233 E CB 0.422 30.222 29.700 0.166 0.000 1.028 233 E HN 0.305 nan 8.360 nan 0.000 0.423 234 V N 7.146 127.112 119.914 0.087 0.000 2.482 234 V HA 0.299 4.419 4.120 0.000 0.000 0.295 234 V C 0.058 176.186 176.094 0.056 0.000 1.026 234 V CA -0.688 61.573 62.300 -0.065 0.000 0.856 234 V CB 1.601 33.300 31.823 -0.207 0.000 1.001 234 V HN 0.589 nan 8.190 nan 0.000 0.424 235 I N 4.309 124.778 120.570 -0.167 0.000 2.308 235 I HA 0.341 4.511 4.170 0.000 0.000 0.293 235 I C -0.433 175.620 176.117 -0.107 0.000 1.078 235 I CA 0.299 61.420 61.300 -0.300 0.000 1.292 235 I CB 0.659 38.288 38.000 -0.619 0.000 1.423 235 I HN 0.607 nan 8.210 nan 0.000 0.493 236 D N 7.505 127.918 120.400 0.023 0.000 2.389 236 D HA 0.274 4.914 4.640 0.000 0.000 0.256 236 D C 0.113 176.445 176.300 0.053 0.000 1.239 236 D CA -0.385 53.631 54.000 0.026 0.000 0.925 236 D CB 1.025 41.853 40.800 0.047 0.000 1.145 236 D HN 0.391 nan 8.370 nan 0.000 0.542 237 L N 2.506 123.745 121.223 0.027 0.000 2.607 237 L HA 0.503 4.843 4.340 0.000 0.000 0.228 237 L C 1.188 178.084 176.870 0.043 0.000 1.123 237 L CA 0.162 55.031 54.840 0.047 0.000 0.890 237 L CB -0.413 41.667 42.059 0.036 0.000 1.103 237 L HN 0.632 nan 8.230 nan 0.000 0.468 238 G N -0.791 108.028 108.800 0.031 0.000 2.612 238 G HA2 0.166 4.126 3.960 0.000 0.000 0.686 238 G HA3 0.166 4.126 3.960 0.000 0.000 0.686 238 G C 0.445 175.352 174.900 0.011 0.000 1.274 238 G CA -0.453 44.662 45.100 0.025 0.000 0.849 238 G HN 0.396 nan 8.290 nan 0.000 0.595 239 G N -1.008 107.799 108.800 0.011 0.000 2.179 239 G HA2 -0.127 3.833 3.960 0.000 0.000 0.260 239 G HA3 -0.127 3.833 3.960 0.000 0.000 0.260 239 G C 0.209 175.116 174.900 0.011 0.000 0.977 239 G CA 1.640 46.745 45.100 0.008 0.000 0.641 239 G HN 1.177 nan 8.290 nan 0.000 0.533 240 E N -0.198 120.011 120.200 0.014 0.000 2.277 240 E HA 0.427 4.777 4.350 0.000 0.000 0.266 240 E C -1.558 175.056 176.600 0.023 0.000 0.901 240 E CA -1.778 54.639 56.400 0.027 0.000 0.782 240 E CB 2.367 32.086 29.700 0.032 0.000 1.228 240 E HN 0.034 nan 8.360 nan 0.000 0.424 241 P HA -0.027 nan 4.420 nan 0.000 0.221 241 P C 0.314 177.618 177.300 0.007 0.000 1.150 241 P CA 0.944 64.052 63.100 0.014 0.000 0.800 241 P CB 0.449 32.157 31.700 0.013 0.000 0.787 242 I N 0.749 121.324 120.570 0.010 0.000 2.395 242 I HA 0.166 4.336 4.170 0.000 0.000 0.289 242 I C 0.739 176.876 176.117 0.032 0.000 1.023 242 I CA -0.323 60.987 61.300 0.017 0.000 1.350 242 I CB 0.642 38.648 38.000 0.010 0.000 1.409 242 I HN -0.253 nan 8.210 nan 0.000 0.507 243 K N 3.946 124.370 120.400 0.040 0.000 2.318 243 K HA 0.394 4.714 4.320 0.000 0.000 0.249 243 K C 0.541 177.171 176.600 0.050 0.000 0.942 243 K CA -0.705 55.594 56.287 0.019 0.000 0.808 243 K CB 1.829 34.309 32.500 -0.032 0.000 1.189 243 K HN 0.431 nan 8.250 nan 0.000 0.428 244 S N 0.824 116.541 115.700 0.029 0.000 2.374 244 S HA -0.196 4.274 4.470 0.000 0.000 0.227 244 S C 1.812 176.267 174.600 -0.242 0.000 1.037 244 S CA 2.280 60.507 58.200 0.045 0.000 1.024 244 S CB -0.207 63.067 63.200 0.124 0.000 0.861 244 S HN 0.787 nan 8.310 nan 0.000 0.456 245 S N 1.944 117.286 115.700 -0.597 0.000 2.419 245 S HA -0.176 4.294 4.470 0.000 0.000 0.235 245 S C 1.150 175.307 174.600 -0.739 0.000 1.019 245 S CA 1.309 58.689 58.200 -1.367 0.000 0.982 245 S CB -0.557 62.211 63.200 -0.720 0.000 0.789 245 S HN 0.394 nan 8.310 nan 0.000 0.490 246 D N 0.528 120.738 120.400 -0.317 0.000 2.309 246 D HA -0.054 4.586 4.640 0.000 0.000 0.212 246 D C 0.709 176.774 176.300 -0.390 0.000 0.968 246 D CA 0.994 54.819 54.000 -0.292 0.000 0.882 246 D CB -0.309 40.305 40.800 -0.309 0.000 0.918 246 D HN 0.647 nan 8.370 nan 0.000 0.503 247 Y N -1.053 119.191 120.300 -0.093 0.000 2.458 247 Y HA 0.119 4.669 4.550 -0.000 0.000 0.256 247 Y C 1.497 177.554 175.900 0.262 0.000 1.159 247 Y CA -0.429 57.714 58.100 0.073 0.000 1.261 247 Y CB 0.022 38.530 38.460 0.080 0.000 1.119 247 Y HN -0.173 nan 8.280 nan 0.000 0.524 248 F N -0.051 120.015 119.950 0.194 0.000 2.269 248 F HA -0.089 4.438 4.527 0.000 0.000 0.301 248 F C 2.303 178.258 175.800 0.258 0.000 1.082 248 F CA 0.990 59.113 58.000 0.206 0.000 1.360 248 F CB -1.279 37.794 39.000 0.122 0.000 1.041 248 F HN 0.120 nan 8.300 nan 0.000 0.512 249 G N -0.307 108.707 108.800 0.357 0.000 2.448 249 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 249 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 249 G C 1.574 176.608 174.900 0.223 0.000 1.127 249 G CA 0.674 45.933 45.100 0.265 0.000 0.766 249 G HN 0.280 nan 8.290 nan 0.000 0.552 250 N N 0.344 119.165 118.700 0.202 0.000 2.388 250 N HA 0.240 4.980 4.740 0.000 0.000 0.176 250 N C 1.138 176.640 175.510 -0.014 0.000 1.062 250 N CA 0.997 54.101 53.050 0.090 0.000 0.895 250 N CB 1.059 39.616 38.487 0.117 0.000 1.018 250 N HN 0.464 nan 8.380 nan 0.000 0.456 251 G N -0.273 108.589 108.800 0.103 0.000 2.398 251 G HA2 0.094 4.054 3.960 0.000 0.000 0.251 251 G HA3 0.094 4.054 3.960 0.000 0.000 0.251 251 G C -1.277 173.804 174.900 0.301 0.000 1.277 251 G CA -0.889 44.201 45.100 -0.018 0.000 0.927 251 G HN -0.048 nan 8.290 nan 0.000 0.477 252 R N -1.017 119.592 120.500 0.180 0.000 2.707 252 R HA 0.596 4.936 4.340 0.000 0.000 0.270 252 R C -0.575 175.837 176.300 0.187 0.000 1.083 252 R CA -0.226 55.975 56.100 0.169 0.000 1.182 252 R CB 1.126 31.478 30.300 0.087 0.000 1.084 252 R HN 0.356 nan 8.270 nan 0.000 0.528 253 V N 0.347 120.394 119.914 0.221 0.000 2.789 253 V HA 0.166 4.286 4.120 0.000 0.000 0.311 253 V C -0.034 176.188 176.094 0.214 0.000 1.073 253 V CA -1.094 61.355 62.300 0.248 0.000 0.921 253 V CB 2.064 34.106 31.823 0.365 0.000 1.009 253 V HN 0.955 nan 8.190 nan 0.000 0.426 254 T N 0.203 114.899 114.554 0.238 0.000 2.867 254 T HA 0.207 4.557 4.350 0.000 0.000 0.297 254 T C -0.057 174.757 174.700 0.190 0.000 0.989 254 T CA -0.165 62.083 62.100 0.247 0.000 1.159 254 T CB 0.617 69.667 68.868 0.303 0.000 0.928 254 T HN 0.710 nan 8.240 nan 0.000 0.538 255 E N 2.524 122.729 120.200 0.009 0.000 1.936 255 E HA 0.294 4.645 4.350 0.000 0.000 0.267 255 E C -0.290 176.119 176.600 -0.320 0.000 1.076 255 E CA -0.945 55.403 56.400 -0.087 0.000 0.870 255 E CB -0.618 29.023 29.700 -0.099 0.000 1.093 255 E HN 0.671 nan 8.360 nan 0.000 0.411 256 F N 2.500 122.380 119.950 -0.118 0.000 2.407 256 F HA -0.009 4.519 4.527 0.000 0.000 0.299 256 F C 1.754 177.435 175.800 -0.199 0.000 1.097 256 F CA 0.744 58.659 58.000 -0.143 0.000 1.422 256 F CB 0.122 39.140 39.000 0.030 0.000 1.067 256 F HN 0.391 nan 8.300 nan 0.000 0.539 257 K N -0.796 119.546 120.400 -0.097 0.000 2.211 257 K HA -0.253 4.067 4.320 0.000 0.000 0.204 257 K C 1.795 178.127 176.600 -0.446 0.000 1.047 257 K CA 1.475 57.637 56.287 -0.208 0.000 0.935 257 K CB -0.475 31.885 32.500 -0.232 0.000 0.728 257 K HN 0.280 nan 8.250 nan 0.000 0.452 258 Y N 1.202 121.003 120.300 -0.831 0.000 2.049 258 Y HA -0.233 4.317 4.550 -0.000 0.000 0.277 258 Y C 2.459 178.222 175.900 -0.228 0.000 1.143 258 Y CA 2.089 59.740 58.100 -0.749 0.000 1.115 258 Y CB -0.754 37.288 38.460 -0.697 0.000 0.975 258 Y HN 0.045 nan 8.280 nan 0.000 0.487 259 G N -0.851 107.907 108.800 -0.070 0.000 2.421 259 G HA2 -0.147 3.813 3.960 0.000 0.000 0.217 259 G HA3 -0.147 3.813 3.960 0.000 0.000 0.217 259 G C 1.744 176.645 174.900 0.001 0.000 1.143 259 G CA 0.754 45.846 45.100 -0.012 0.000 0.784 259 G HN 0.625 nan 8.290 nan 0.000 0.541 260 A N 0.988 123.819 122.820 0.019 0.000 1.877 260 A HA 0.012 4.332 4.320 0.000 0.000 0.216 260 A C 2.375 180.012 177.584 0.088 0.000 1.186 260 A CA 1.733 53.817 52.037 0.078 0.000 0.620 260 A CB -0.223 18.841 19.000 0.107 0.000 0.822 260 A HN 0.223 nan 8.150 nan 0.000 0.443 261 K N -0.837 119.635 120.400 0.121 0.000 2.116 261 K HA 0.001 4.321 4.320 0.000 0.000 0.203 261 K C 1.891 178.497 176.600 0.009 0.000 1.052 261 K CA 0.946 57.361 56.287 0.213 0.000 0.952 261 K CB -0.624 32.161 32.500 0.475 0.000 0.729 261 K HN 0.425 nan 8.250 nan 0.000 0.446 262 L N 1.097 122.252 121.223 -0.114 0.000 2.093 262 L HA -0.010 4.330 4.340 0.000 0.000 0.208 262 L C 2.108 178.769 176.870 -0.348 0.000 1.085 262 L CA 1.894 56.451 54.840 -0.472 0.000 0.755 262 L CB -0.993 40.721 42.059 -0.574 0.000 0.904 262 L HN 0.189 nan 8.230 nan 0.000 0.435 263 G N -1.732 106.951 108.800 -0.195 0.000 2.421 263 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 263 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 263 G C 1.446 176.189 174.900 -0.262 0.000 1.171 263 G CA 1.223 46.203 45.100 -0.200 0.000 0.775 263 G HN 0.416 nan 8.290 nan 0.000 0.543 264 T N 0.803 115.282 114.554 -0.126 0.000 2.720 264 T HA -0.125 4.225 4.350 0.000 0.000 0.268 264 T C 2.541 177.189 174.700 -0.086 0.000 1.037 264 T CA 1.314 63.394 62.100 -0.033 0.000 1.144 264 T CB -0.281 68.680 68.868 0.154 0.000 0.864 264 T HN 0.066 nan 8.240 nan 0.000 0.444 265 V N 1.652 121.484 119.914 -0.136 0.000 2.295 265 V HA -0.113 4.007 4.120 0.000 0.000 0.246 265 V C 2.456 178.376 176.094 -0.291 0.000 1.049 265 V CA 1.226 63.408 62.300 -0.195 0.000 1.024 265 V CB -0.488 31.121 31.823 -0.356 0.000 0.648 265 V HN 0.435 nan 8.190 nan 0.000 0.447 266 I N -0.108 120.242 120.570 -0.367 0.000 2.439 266 I HA -0.115 4.055 4.170 0.000 0.000 0.251 266 I C 2.444 178.373 176.117 -0.313 0.000 1.139 266 I CA 1.388 62.475 61.300 -0.355 0.000 1.438 266 I CB -1.091 36.692 38.000 -0.361 0.000 1.085 266 I HN 0.313 nan 8.210 nan 0.000 0.427 267 R N 1.137 121.393 120.500 -0.406 0.000 2.307 267 R HA -0.020 4.320 4.340 0.000 0.000 0.199 267 R C 0.261 176.365 176.300 -0.326 0.000 1.000 267 R CA 0.019 55.795 56.100 -0.541 0.000 1.023 267 R CB -0.011 29.541 30.300 -1.246 0.000 0.908 267 R HN 0.250 nan 8.270 nan 0.000 0.473 268 K N -0.406 119.884 120.400 -0.183 0.000 3.077 268 K HA -0.181 4.139 4.320 0.000 0.000 0.264 268 K C -0.928 175.791 176.600 0.198 0.000 1.008 268 K CA 0.434 56.709 56.287 -0.020 0.000 0.740 268 K CB -0.996 31.487 32.500 -0.028 0.000 1.273 268 K HN 0.146 nan 8.250 nan 0.000 0.477 269 W N 0.953 122.244 121.300 -0.016 0.000 2.359 269 W HA 0.295 4.955 4.660 -0.000 0.000 0.344 269 W C 1.389 177.923 176.519 0.024 0.000 1.170 269 W CA -1.113 56.235 57.345 0.005 0.000 1.296 269 W CB 0.089 29.556 29.460 0.011 0.000 1.197 269 W HN 0.306 nan 8.180 nan 0.000 0.618 270 N N 0.321 119.156 118.700 0.226 0.000 2.725 270 N HA -0.259 4.481 4.740 0.000 0.000 0.249 270 N C 0.925 176.512 175.510 0.127 0.000 1.103 270 N CA 0.969 54.098 53.050 0.132 0.000 0.707 270 N CB -0.908 37.666 38.487 0.146 0.000 1.043 270 N HN 0.948 nan 8.380 nan 0.000 0.553 271 G N -0.756 108.121 108.800 0.128 0.000 2.155 271 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 271 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 271 G C -0.108 174.898 174.900 0.177 0.000 0.983 271 G CA 0.790 45.967 45.100 0.128 0.000 0.676 271 G HN 0.573 nan 8.290 nan 0.000 0.528 272 E N 0.759 121.062 120.200 0.172 0.000 2.373 272 E HA 0.489 4.839 4.350 0.000 0.000 0.263 272 E C 0.682 177.251 176.600 -0.053 0.000 1.073 272 E CA 0.190 56.701 56.400 0.185 0.000 0.894 272 E CB 0.955 30.778 29.700 0.205 0.000 1.008 272 E HN 0.711 nan 8.360 nan 0.000 0.420 273 K N 0.868 121.084 120.400 -0.307 0.000 2.536 273 K HA 0.364 4.684 4.320 0.000 0.000 0.269 273 K C 0.661 177.018 176.600 -0.405 0.000 0.965 273 K CA -0.822 55.202 56.287 -0.439 0.000 0.860 273 K CB 1.025 33.188 32.500 -0.563 0.000 1.423 273 K HN 0.256 nan 8.250 nan 0.000 0.438 274 M N 1.186 120.591 119.600 -0.325 0.000 2.374 274 M HA -0.148 4.332 4.480 0.000 0.000 0.264 274 M C 1.755 178.017 176.300 -0.062 0.000 1.067 274 M CA 1.838 56.972 55.300 -0.278 0.000 1.103 274 M CB -0.306 32.109 32.600 -0.308 0.000 1.402 274 M HN 0.818 nan 8.290 nan 0.000 0.444 275 S N -0.264 115.384 115.700 -0.087 0.000 2.419 275 S HA -0.156 4.314 4.470 0.000 0.000 0.233 275 S C 1.494 176.267 174.600 0.288 0.000 1.016 275 S CA 0.863 59.165 58.200 0.169 0.000 0.974 275 S CB -0.763 62.465 63.200 0.047 0.000 0.786 275 S HN 0.442 nan 8.310 nan 0.000 0.492 276 Y N 1.937 122.319 120.300 0.136 0.000 2.497 276 Y HA 0.245 4.795 4.550 0.000 0.000 0.292 276 Y C 1.857 177.933 175.900 0.294 0.000 1.137 276 Y CA -0.686 57.517 58.100 0.172 0.000 1.285 276 Y CB -1.005 37.575 38.460 0.199 0.000 0.991 276 Y HN 0.280 nan 8.280 nan 0.000 0.556 277 L N 0.719 122.073 121.223 0.218 0.000 2.622 277 L HA -0.139 4.201 4.340 0.000 0.000 0.233 277 L C 2.173 178.898 176.870 -0.241 0.000 1.156 277 L CA 0.710 55.494 54.840 -0.095 0.000 0.866 277 L CB -0.507 41.248 42.059 -0.507 0.000 0.980 277 L HN 0.283 nan 8.230 nan 0.000 0.448 278 K N 0.753 120.828 120.400 -0.543 0.000 2.152 278 K HA -0.173 4.147 4.320 0.000 0.000 0.206 278 K C 1.205 177.493 176.600 -0.520 0.000 1.048 278 K CA 1.703 57.255 56.287 -1.224 0.000 0.933 278 K CB -0.340 31.383 32.500 -1.296 0.000 0.721 278 K HN 0.364 nan 8.250 nan 0.000 0.447 279 N N 0.435 119.029 118.700 -0.177 0.000 2.273 279 N HA -0.066 4.674 4.740 0.000 0.000 0.231 279 N C -0.639 174.867 175.510 -0.006 0.000 1.134 279 N CA -0.641 52.349 53.050 -0.099 0.000 0.856 279 N CB -0.408 38.041 38.487 -0.064 0.000 1.068 279 N HN 0.366 nan 8.380 nan 0.000 0.510 280 W N 1.552 122.619 121.300 -0.389 0.000 2.391 280 W HA 0.243 4.903 4.660 0.000 0.000 0.339 280 W C 0.607 176.742 176.519 -0.639 0.000 1.252 280 W CA 2.198 59.084 57.345 -0.766 0.000 1.304 280 W CB 0.361 29.272 29.460 -0.915 0.000 1.179 280 W HN 0.457 nan 8.180 nan 0.000 0.567 281 G N 3.992 111.975 108.800 -1.363 0.000 2.456 281 G HA2 -0.297 3.663 3.960 0.000 0.000 0.204 281 G HA3 -0.297 3.663 3.960 0.000 0.000 0.204 281 G C 0.391 174.790 174.900 -0.834 0.000 1.193 281 G CA 0.125 44.494 45.100 -1.218 0.000 1.220 281 G HN 0.476 nan 8.290 nan 0.000 0.565 282 E N 0.887 120.923 120.200 -0.272 0.000 2.209 282 E HA 0.078 4.428 4.350 0.000 0.000 0.196 282 E C 2.496 178.981 176.600 -0.192 0.000 0.993 282 E CA 1.582 57.915 56.400 -0.112 0.000 0.819 282 E CB -0.506 29.221 29.700 0.044 0.000 0.745 282 E HN 0.783 nan 8.360 nan 0.000 0.477 283 G N -0.250 108.428 108.800 -0.204 0.000 2.470 283 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 283 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 283 G C 0.449 175.202 174.900 -0.245 0.000 1.121 283 G CA 0.293 45.291 45.100 -0.171 0.000 0.766 283 G HN 0.262 nan 8.290 nan 0.000 0.553 284 W N 0.109 120.959 121.300 -0.751 0.000 3.388 284 W HA 0.445 5.105 4.660 -0.000 0.000 0.324 284 W C 1.623 177.716 176.519 -0.709 0.000 1.250 284 W CA -0.348 56.464 57.345 -0.889 0.000 1.809 284 W CB -0.051 28.510 29.460 -1.499 0.000 1.083 284 W HN 0.290 nan 8.180 nan 0.000 0.685 285 G N -0.443 108.187 108.800 -0.283 0.000 2.143 285 G HA2 -0.302 3.658 3.960 0.000 0.000 0.248 285 G HA3 -0.302 3.658 3.960 0.000 0.000 0.248 285 G C 0.085 175.073 174.900 0.146 0.000 0.991 285 G CA -0.480 44.584 45.100 -0.060 0.000 0.689 285 G HN 0.000 nan 8.290 nan 0.000 0.522 286 F N 1.040 120.940 119.950 -0.084 0.000 2.403 286 F HA 0.615 5.142 4.527 0.000 0.000 0.320 286 F C 1.634 177.492 175.800 0.096 0.000 1.176 286 F CA -1.387 56.577 58.000 -0.060 0.000 1.206 286 F CB 0.276 39.077 39.000 -0.332 0.000 1.235 286 F HN 0.356 nan 8.300 nan 0.000 0.565 287 M N 1.484 121.322 119.600 0.397 0.000 2.184 287 M HA 0.321 4.801 4.480 0.000 0.000 0.296 287 M C -2.523 173.975 176.300 0.331 0.000 1.165 287 M CA -1.322 54.205 55.300 0.377 0.000 1.175 287 M CB -0.575 32.295 32.600 0.450 0.000 1.392 287 M HN 0.162 nan 8.290 nan 0.000 0.457 288 P HA -0.004 nan 4.420 nan 0.000 0.266 288 P C 0.224 177.473 177.300 -0.085 0.000 1.195 288 P CA 0.134 63.261 63.100 0.045 0.000 0.768 288 P CB 0.760 32.407 31.700 -0.088 0.000 0.838 289 S N 2.602 118.212 115.700 -0.149 0.000 2.383 289 S HA -0.189 4.281 4.470 0.000 0.000 0.229 289 S C 1.341 175.718 174.600 -0.372 0.000 1.030 289 S CA 1.849 59.716 58.200 -0.554 0.000 1.002 289 S CB -0.872 62.113 63.200 -0.357 0.000 0.829 289 S HN 0.615 nan 8.310 nan 0.000 0.467 290 D N -0.257 120.004 120.400 -0.232 0.000 2.378 290 D HA -0.022 4.618 4.640 0.000 0.000 0.227 290 D C 1.540 177.718 176.300 -0.204 0.000 1.012 290 D CA 0.338 54.227 54.000 -0.186 0.000 0.905 290 D CB -0.231 40.469 40.800 -0.167 0.000 0.895 290 D HN 0.298 nan 8.370 nan 0.000 0.532 291 R N -0.171 120.168 120.500 -0.269 0.000 2.446 291 R HA 0.396 4.736 4.340 0.000 0.000 0.254 291 R C 0.288 176.529 176.300 -0.098 0.000 0.918 291 R CA 0.017 55.961 56.100 -0.261 0.000 1.069 291 R CB 0.387 30.244 30.300 -0.739 0.000 1.194 291 R HN 0.171 nan 8.270 nan 0.000 0.534 292 A N 2.284 125.024 122.820 -0.132 0.000 2.366 292 A HA 0.373 4.693 4.320 0.000 0.000 0.272 292 A C -0.216 177.344 177.584 -0.040 0.000 1.135 292 A CA -0.301 51.692 52.037 -0.072 0.000 0.804 292 A CB 0.461 19.370 19.000 -0.151 0.000 1.064 292 A HN 0.114 nan 8.150 nan 0.000 0.499 293 L N 5.661 126.895 121.223 0.018 0.000 2.280 293 L HA 0.588 4.928 4.340 0.000 0.000 0.287 293 L C -0.233 176.655 176.870 0.030 0.000 1.023 293 L CA -0.208 54.648 54.840 0.026 0.000 0.819 293 L CB 0.766 42.803 42.059 -0.038 0.000 1.212 293 L HN 0.649 nan 8.230 nan 0.000 0.420 294 V N 3.387 123.247 119.914 -0.090 0.000 2.881 294 V HA 0.848 4.968 4.120 0.000 0.000 0.316 294 V C -0.761 175.256 176.094 -0.129 0.000 1.070 294 V CA -0.624 61.426 62.300 -0.417 0.000 0.976 294 V CB 1.859 33.086 31.823 -0.994 0.000 1.038 294 V HN 0.734 nan 8.190 nan 0.000 0.446 295 F N -0.790 118.945 119.950 -0.358 0.000 2.765 295 F HA 0.686 5.213 4.527 -0.000 0.000 0.313 295 F C -0.089 175.725 175.800 0.023 0.000 1.136 295 F CA -0.877 57.039 58.000 -0.140 0.000 0.952 295 F CB 0.453 39.378 39.000 -0.126 0.000 1.268 295 F HN 0.261 nan 8.300 nan 0.000 0.441 296 V N 0.124 120.166 119.914 0.213 0.000 2.302 296 V HA 0.008 4.128 4.120 0.000 0.000 0.243 296 V C 0.353 176.616 176.094 0.282 0.000 1.036 296 V CA 2.071 64.491 62.300 0.199 0.000 1.020 296 V CB -0.557 31.351 31.823 0.143 0.000 0.657 296 V HN 0.924 nan 8.190 nan 0.000 0.453 297 D N -0.410 120.239 120.400 0.414 0.000 2.552 297 D HA 0.330 4.970 4.640 0.000 0.000 0.239 297 D C -0.882 175.636 176.300 0.363 0.000 1.139 297 D CA -0.671 53.560 54.000 0.384 0.000 0.914 297 D CB 1.743 42.705 40.800 0.271 0.000 1.461 297 D HN 0.292 nan 8.370 nan 0.000 0.462 298 N N -1.710 117.112 118.700 0.204 0.000 2.966 298 N HA 0.101 4.841 4.740 0.000 0.000 0.314 298 N C 1.123 176.545 175.510 -0.148 0.000 1.397 298 N CA -0.505 52.520 53.050 -0.041 0.000 0.776 298 N CB 0.343 38.666 38.487 -0.274 0.000 1.576 298 N HN 0.598 nan 8.380 nan 0.000 0.592 299 H N -1.267 117.625 119.070 -0.297 0.000 2.457 299 H HA 0.010 4.566 4.556 -0.000 0.000 0.294 299 H C -0.184 174.763 175.328 -0.634 0.000 1.064 299 H CA 1.194 56.790 56.048 -0.754 0.000 1.330 299 H CB -0.070 28.919 29.762 -1.287 0.000 1.395 299 H HN 0.472 nan 8.280 nan 0.000 0.541 300 D N 1.559 121.449 120.400 -0.850 0.000 2.085 300 D HA -0.137 4.504 4.640 0.000 0.000 0.199 300 D C 2.013 178.229 176.300 -0.140 0.000 0.981 300 D CA 1.572 55.316 54.000 -0.427 0.000 0.834 300 D CB -0.314 40.300 40.800 -0.309 0.000 0.992 300 D HN 0.581 nan 8.370 nan 0.000 0.457 301 N N 1.032 119.712 118.700 -0.033 0.000 2.494 301 N HA -0.150 4.590 4.740 0.000 0.000 0.182 301 N C 1.437 177.016 175.510 0.114 0.000 1.076 301 N CA 0.624 53.733 53.050 0.098 0.000 0.908 301 N CB -0.715 37.896 38.487 0.207 0.000 0.967 301 N HN 0.351 nan 8.380 nan 0.000 0.449 302 Q N -0.258 119.583 119.800 0.067 0.000 2.488 302 Q HA 0.049 4.389 4.340 0.000 0.000 0.211 302 Q C 1.278 177.424 176.000 0.244 0.000 0.967 302 Q CA 0.699 56.580 55.803 0.130 0.000 0.926 302 Q CB -0.095 28.707 28.738 0.107 0.000 0.992 302 Q HN 0.266 nan 8.270 nan 0.000 0.506 303 R N 0.133 120.734 120.500 0.168 0.000 2.334 303 R HA 0.231 4.571 4.340 0.000 0.000 0.216 303 R C 0.560 177.023 176.300 0.272 0.000 0.905 303 R CA 0.355 56.604 56.100 0.249 0.000 1.064 303 R CB 0.986 31.348 30.300 0.104 0.000 1.046 303 R HN 0.333 nan 8.270 nan 0.000 0.508 304 G N -1.404 107.542 108.800 0.243 0.000 2.971 304 G HA2 0.268 4.228 3.960 0.000 0.000 0.235 304 G HA3 0.268 4.228 3.960 0.000 0.000 0.235 304 G C -0.943 174.157 174.900 0.334 0.000 1.351 304 G CA -0.535 44.743 45.100 0.297 0.000 1.039 304 G HN 0.073 nan 8.290 nan 0.000 0.563 305 H N -0.914 118.257 119.070 0.167 0.000 2.508 305 H HA 0.350 4.906 4.556 0.000 0.000 0.344 305 H C 0.823 176.264 175.328 0.190 0.000 1.192 305 H CA 0.366 56.521 56.048 0.178 0.000 1.290 305 H CB 1.676 31.538 29.762 0.167 0.000 1.571 305 H HN 0.665 nan 8.280 nan 0.000 0.555 306 S N -0.466 115.409 115.700 0.291 0.000 1.811 306 S HA -0.205 4.265 4.470 0.000 0.000 0.234 306 S C 0.553 175.185 174.600 0.053 0.000 0.947 306 S CA 0.854 59.219 58.200 0.274 0.000 1.485 306 S CB -1.010 62.436 63.200 0.410 0.000 1.892 306 S HN 0.463 nan 8.310 nan 0.000 0.542 307 I N 3.313 123.942 120.570 0.098 0.000 2.710 307 I HA 0.158 4.328 4.170 0.000 0.000 0.286 307 I C 0.900 177.039 176.117 0.037 0.000 1.181 307 I CA 0.240 61.589 61.300 0.081 0.000 1.430 307 I CB -0.224 37.859 38.000 0.139 0.000 1.367 307 I HN 0.331 nan 8.210 nan 0.000 0.577 308 L N 6.428 127.680 121.223 0.049 0.000 2.380 308 L HA 0.270 4.610 4.340 0.000 0.000 0.273 308 L C 0.703 177.648 176.870 0.125 0.000 1.138 308 L CA -0.025 54.870 54.840 0.092 0.000 0.832 308 L CB 0.942 43.093 42.059 0.152 0.000 1.124 308 L HN 0.776 nan 8.230 nan 0.000 0.454 309 T N -1.507 112.972 114.554 -0.126 0.000 2.804 309 T HA 0.328 4.678 4.350 0.000 0.000 0.290 309 T C 0.782 174.924 174.700 -0.931 0.000 1.099 309 T CA -0.649 61.092 62.100 -0.599 0.000 1.011 309 T CB 0.813 69.484 68.868 -0.328 0.000 1.291 309 T HN 0.414 nan 8.240 nan 0.000 0.523 310 F N -0.924 118.446 119.950 -0.966 0.000 2.307 310 F HA 0.107 4.634 4.527 -0.000 0.000 0.301 310 F C 1.654 177.364 175.800 -0.150 0.000 1.076 310 F CA 0.222 57.932 58.000 -0.483 0.000 1.383 310 F CB -1.143 37.596 39.000 -0.436 0.000 1.055 310 F HN 0.580 nan 8.300 nan 0.000 0.526 311 W N 1.582 122.384 121.300 -0.830 0.000 2.392 311 W HA -0.107 4.553 4.660 -0.000 0.000 0.279 311 W C 0.754 177.173 176.519 -0.167 0.000 1.225 311 W CA 0.961 58.024 57.345 -0.470 0.000 1.233 311 W CB -0.244 28.875 29.460 -0.570 0.000 1.122 311 W HN 0.015 nan 8.180 nan 0.000 0.561 312 D N 0.101 120.542 120.400 0.068 0.000 3.133 312 D HA 0.246 4.886 4.640 0.000 0.000 0.288 312 D C 1.364 177.781 176.300 0.193 0.000 1.346 312 D CA 0.188 54.247 54.000 0.099 0.000 0.934 312 D CB 0.396 41.225 40.800 0.048 0.000 1.042 312 D HN 0.045 nan 8.370 nan 0.000 0.506 313 A N 1.261 124.231 122.820 0.250 0.000 1.927 313 A HA -0.287 4.033 4.320 0.000 0.000 0.220 313 A C 2.210 180.012 177.584 0.364 0.000 1.185 313 A CA 1.445 53.728 52.037 0.410 0.000 0.639 313 A CB -0.346 18.804 19.000 0.251 0.000 0.820 313 A HN 0.307 nan 8.150 nan 0.000 0.451 314 R N -0.459 120.166 120.500 0.209 0.000 2.062 314 R HA -0.034 4.306 4.340 0.000 0.000 0.231 314 R C 2.022 178.424 176.300 0.170 0.000 1.136 314 R CA 1.643 57.848 56.100 0.175 0.000 0.948 314 R CB -0.375 29.988 30.300 0.106 0.000 0.845 314 R HN 0.525 nan 8.270 nan 0.000 0.430 315 L N -0.381 120.915 121.223 0.122 0.000 2.156 315 L HA -0.146 4.194 4.340 0.000 0.000 0.208 315 L C 2.354 179.276 176.870 0.086 0.000 1.095 315 L CA 0.835 55.703 54.840 0.048 0.000 0.770 315 L CB -0.596 41.448 42.059 -0.025 0.000 0.914 315 L HN 0.267 nan 8.230 nan 0.000 0.439 316 Y N 1.491 121.827 120.300 0.060 0.000 2.128 316 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 316 Y C 2.566 178.539 175.900 0.122 0.000 1.154 316 Y CA 1.595 59.749 58.100 0.089 0.000 1.149 316 Y CB -0.165 38.396 38.460 0.168 0.000 0.976 316 Y HN -0.009 nan 8.280 nan 0.000 0.505 317 K N -0.570 119.962 120.400 0.220 0.000 2.103 317 K HA -0.212 4.108 4.320 0.000 0.000 0.207 317 K C 2.058 178.633 176.600 -0.042 0.000 1.048 317 K CA 2.048 58.457 56.287 0.203 0.000 0.930 317 K CB -0.234 32.546 32.500 0.467 0.000 0.716 317 K HN 0.420 nan 8.250 nan 0.000 0.444 318 M N 0.013 119.493 119.600 -0.201 0.000 2.099 318 M HA -0.098 4.382 4.480 0.000 0.000 0.262 318 M C 2.481 178.560 176.300 -0.369 0.000 1.067 318 M CA 1.525 56.460 55.300 -0.608 0.000 1.124 318 M CB -0.413 31.990 32.600 -0.327 0.000 1.353 318 M HN 0.148 nan 8.290 nan 0.000 0.410 319 A N 0.367 123.022 122.820 -0.274 0.000 1.883 319 A HA -0.121 4.199 4.320 0.000 0.000 0.217 319 A C 2.314 179.806 177.584 -0.153 0.000 1.186 319 A CA 1.946 53.833 52.037 -0.250 0.000 0.624 319 A CB -1.142 17.733 19.000 -0.210 0.000 0.822 319 A HN 0.292 nan 8.150 nan 0.000 0.444 320 V N -0.132 119.641 119.914 -0.235 0.000 2.343 320 V HA -0.169 3.951 4.120 0.000 0.000 0.247 320 V C 2.798 178.871 176.094 -0.034 0.000 1.051 320 V CA 1.939 64.137 62.300 -0.171 0.000 1.036 320 V CB -1.405 30.218 31.823 -0.332 0.000 0.654 320 V HN 0.638 nan 8.190 nan 0.000 0.451 321 G N -1.026 107.749 108.800 -0.041 0.000 2.418 321 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 321 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 321 G C 1.565 176.537 174.900 0.120 0.000 1.158 321 G CA 0.932 46.061 45.100 0.048 0.000 0.771 321 G HN 0.469 nan 8.290 nan 0.000 0.545 322 F N 0.958 120.913 119.950 0.008 0.000 2.095 322 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 322 F C 2.693 178.576 175.800 0.138 0.000 1.104 322 F CA 2.237 60.245 58.000 0.014 0.000 1.232 322 F CB -0.121 38.586 39.000 -0.489 0.000 0.987 322 F HN 0.162 nan 8.300 nan 0.000 0.475 323 M N -0.080 119.705 119.600 0.307 0.000 2.080 323 M HA -0.244 4.236 4.480 0.000 0.000 0.260 323 M C 2.038 178.472 176.300 0.223 0.000 1.068 323 M CA 1.979 57.507 55.300 0.380 0.000 1.109 323 M CB -0.484 32.320 32.600 0.340 0.000 1.342 323 M HN 0.307 nan 8.290 nan 0.000 0.405 324 L N 0.089 121.378 121.223 0.110 0.000 2.201 324 L HA -0.115 4.225 4.340 0.000 0.000 0.212 324 L C 2.659 179.593 176.870 0.107 0.000 1.105 324 L CA 0.936 55.814 54.840 0.063 0.000 0.775 324 L CB -0.763 41.304 42.059 0.013 0.000 0.913 324 L HN 0.435 nan 8.230 nan 0.000 0.440 325 A N -1.996 120.860 122.820 0.060 0.000 2.016 325 A HA -0.105 4.215 4.320 0.000 0.000 0.217 325 A C 1.223 179.078 177.584 0.451 0.000 1.162 325 A CA 0.409 52.522 52.037 0.126 0.000 0.662 325 A CB -0.421 18.425 19.000 -0.255 0.000 0.812 325 A HN 0.311 nan 8.150 nan 0.000 0.450 326 H N 0.666 119.895 119.070 0.265 0.000 2.610 326 H HA 0.197 4.753 4.556 0.000 0.000 0.336 326 H C -1.766 173.694 175.328 0.220 0.000 1.087 326 H CA -1.484 54.684 56.048 0.199 0.000 1.405 326 H CB 1.552 31.330 29.762 0.027 0.000 1.460 326 H HN 0.096 nan 8.280 nan 0.000 0.538 327 P HA -0.138 nan 4.420 nan 0.000 0.230 327 P C 0.219 177.623 177.300 0.173 0.000 1.158 327 P CA 0.518 63.653 63.100 0.057 0.000 0.769 327 P CB -0.219 31.470 31.700 -0.017 0.000 0.807 328 Y N 2.324 122.819 120.300 0.324 0.000 2.632 328 Y HA 0.319 4.869 4.550 -0.000 0.000 0.329 328 Y C 1.189 177.156 175.900 0.112 0.000 1.174 328 Y CA 1.496 59.734 58.100 0.230 0.000 1.469 328 Y CB -0.367 38.247 38.460 0.257 0.000 1.242 328 Y HN 0.321 nan 8.280 nan 0.000 0.540 329 G N 4.632 113.112 108.800 -0.533 0.000 2.796 329 G HA2 -0.274 3.686 3.960 0.000 0.000 0.571 329 G HA3 -0.274 3.686 3.960 0.000 0.000 0.571 329 G C -1.511 173.302 174.900 -0.144 0.000 1.370 329 G CA -0.404 44.432 45.100 -0.440 0.000 0.856 329 G HN 0.887 nan 8.290 nan 0.000 0.538 330 F N 1.895 121.721 119.950 -0.207 0.000 2.427 330 F HA 0.658 5.185 4.527 0.000 0.000 0.346 330 F C 1.117 176.822 175.800 -0.158 0.000 1.120 330 F CA 0.157 58.065 58.000 -0.154 0.000 1.033 330 F CB 1.650 40.576 39.000 -0.124 0.000 1.126 330 F HN 0.827 nan 8.300 nan 0.000 0.462 331 T N 4.166 118.355 114.554 -0.608 0.000 2.845 331 T HA 0.431 4.781 4.350 0.000 0.000 0.288 331 T C -0.418 174.150 174.700 -0.219 0.000 0.980 331 T CA -0.904 61.003 62.100 -0.322 0.000 1.071 331 T CB 1.478 70.183 68.868 -0.272 0.000 0.941 331 T HN 0.787 nan 8.240 nan 0.000 0.487 332 R N 2.292 122.761 120.500 -0.052 0.000 2.480 332 R HA 0.590 4.930 4.340 0.000 0.000 0.306 332 R C -1.593 174.747 176.300 0.066 0.000 0.958 332 R CA -0.713 55.391 56.100 0.007 0.000 0.861 332 R CB 1.496 31.778 30.300 -0.030 0.000 1.171 332 R HN 0.589 nan 8.270 nan 0.000 0.445 333 V N 5.733 125.700 119.914 0.090 0.000 2.439 333 V HA 0.268 4.388 4.120 0.000 0.000 0.282 333 V C 0.337 176.516 176.094 0.142 0.000 1.039 333 V CA -0.683 61.693 62.300 0.126 0.000 0.913 333 V CB 1.438 33.365 31.823 0.172 0.000 0.983 333 V HN 0.804 nan 8.190 nan 0.000 0.460 334 M N 4.577 124.275 119.600 0.164 0.000 2.233 334 M HA 0.403 4.883 4.480 0.000 0.000 0.350 334 M C -0.032 176.322 176.300 0.090 0.000 1.176 334 M CA 0.803 56.190 55.300 0.146 0.000 1.150 334 M CB 1.197 33.905 32.600 0.180 0.000 1.530 334 M HN 0.632 nan 8.290 nan 0.000 0.459 335 S N 2.675 118.393 115.700 0.031 0.000 2.647 335 S HA 0.787 5.257 4.470 0.000 0.000 0.300 335 S C -1.220 173.463 174.600 0.137 0.000 1.129 335 S CA -0.606 57.622 58.200 0.047 0.000 1.029 335 S CB 0.770 63.930 63.200 -0.067 0.000 1.007 335 S HN 0.822 nan 8.310 nan 0.000 0.484 336 S N 2.660 118.430 115.700 0.117 0.000 2.715 336 S HA 0.766 5.236 4.470 0.000 0.000 0.307 336 S C -1.397 173.300 174.600 0.161 0.000 1.119 336 S CA -0.705 57.551 58.200 0.093 0.000 0.937 336 S CB 0.889 64.022 63.200 -0.112 0.000 1.150 336 S HN 0.744 nan 8.310 nan 0.000 0.521 337 Y N -0.642 119.757 120.300 0.165 0.000 2.509 337 Y HA 0.742 5.292 4.550 -0.000 0.000 0.341 337 Y C -0.089 175.811 175.900 0.001 0.000 1.038 337 Y CA -1.333 56.726 58.100 -0.070 0.000 1.089 337 Y CB 0.633 38.874 38.460 -0.365 0.000 1.241 337 Y HN 0.454 nan 8.280 nan 0.000 0.468 338 R N 1.752 122.297 120.500 0.074 0.000 2.490 338 R HA 0.378 4.718 4.340 0.000 0.000 0.278 338 R C -1.527 175.101 176.300 0.547 0.000 1.069 338 R CA -0.310 55.886 56.100 0.160 0.000 1.080 338 R CB 0.646 30.930 30.300 -0.025 0.000 1.030 338 R HN 0.964 nan 8.270 nan 0.000 0.491 339 W N 2.717 124.282 121.300 0.442 0.000 3.031 339 W HA 0.517 5.177 4.660 0.000 0.000 0.337 339 W C -2.705 173.981 176.519 0.278 0.000 1.187 339 W CA -2.625 54.901 57.345 0.301 0.000 1.166 339 W CB 0.303 29.936 29.460 0.289 0.000 1.437 339 W HN 0.373 nan 8.180 nan 0.000 0.551 340 P HA 0.212 nan 4.420 nan 0.000 0.252 340 P C -0.208 177.127 177.300 0.058 0.000 1.727 340 P CA -0.182 62.981 63.100 0.105 0.000 1.134 340 P CB 0.144 31.915 31.700 0.118 0.000 1.876 341 R N 2.069 122.438 120.500 -0.219 0.000 2.697 341 R HA 0.151 4.491 4.340 0.000 0.000 0.265 341 R C -0.620 175.629 176.300 -0.084 0.000 1.009 341 R CA 0.819 56.738 56.100 -0.302 0.000 1.099 341 R CB 0.059 29.916 30.300 -0.739 0.000 0.965 341 R HN 0.328 nan 8.270 nan 0.000 0.428 342 Y N 3.254 123.395 120.300 -0.266 0.000 2.313 342 Y HA 0.277 4.827 4.550 0.000 0.000 0.320 342 Y C -1.658 174.125 175.900 -0.195 0.000 1.171 342 Y CA -0.858 57.164 58.100 -0.130 0.000 1.093 342 Y CB 0.756 39.214 38.460 -0.004 0.000 1.224 342 Y HN 0.451 nan 8.280 nan 0.000 0.421 343 F N 4.556 124.395 119.950 -0.184 0.000 2.411 343 F HA 0.480 5.007 4.527 0.000 0.000 0.350 343 F C 0.177 175.954 175.800 -0.038 0.000 1.114 343 F CA -0.184 57.783 58.000 -0.055 0.000 1.135 343 F CB 1.201 40.148 39.000 -0.089 0.000 1.120 343 F HN 0.358 nan 8.300 nan 0.000 0.495 344 E N 3.232 123.598 120.200 0.277 0.000 2.246 344 E HA 0.127 4.477 4.350 0.000 0.000 0.266 344 E C -0.688 176.024 176.600 0.187 0.000 0.880 344 E CA -0.757 55.778 56.400 0.225 0.000 0.762 344 E CB 1.459 31.317 29.700 0.263 0.000 1.180 344 E HN 0.755 nan 8.360 nan 0.000 0.416 345 N N 2.130 120.909 118.700 0.132 0.000 2.722 345 N HA -0.303 4.437 4.740 0.000 0.000 0.274 345 N C 0.588 176.162 175.510 0.107 0.000 0.987 345 N CA 0.861 53.967 53.050 0.093 0.000 0.817 345 N CB -1.336 37.191 38.487 0.066 0.000 0.921 345 N HN 0.924 nan 8.380 nan 0.000 0.565 346 G N -1.065 107.823 108.800 0.147 0.000 2.168 346 G HA2 -0.361 3.599 3.960 0.000 0.000 0.257 346 G HA3 -0.361 3.599 3.960 0.000 0.000 0.257 346 G C -0.125 174.979 174.900 0.341 0.000 0.997 346 G CA 0.913 46.113 45.100 0.167 0.000 0.708 346 G HN 0.781 nan 8.290 nan 0.000 0.520 347 K N 0.364 121.004 120.400 0.400 0.000 2.316 347 K HA 0.397 4.717 4.320 0.000 0.000 0.251 347 K C -1.301 175.432 176.600 0.221 0.000 0.934 347 K CA -0.790 55.703 56.287 0.344 0.000 0.802 347 K CB 1.467 34.081 32.500 0.190 0.000 1.171 347 K HN 0.056 nan 8.250 nan 0.000 0.426 348 D N 3.132 123.534 120.400 0.004 0.000 2.352 348 D HA 0.019 4.660 4.640 0.000 0.000 0.245 348 D C 1.125 177.461 176.300 0.059 0.000 1.224 348 D CA -0.293 53.520 54.000 -0.311 0.000 0.879 348 D CB 0.865 41.449 40.800 -0.361 0.000 1.057 348 D HN 0.288 nan 8.370 nan 0.000 0.491 349 V N 1.941 121.934 119.914 0.131 0.000 3.380 349 V HA 0.077 4.198 4.120 0.000 0.000 0.268 349 V C 0.636 176.954 176.094 0.374 0.000 1.168 349 V CA 0.761 63.219 62.300 0.264 0.000 1.156 349 V CB -0.421 31.559 31.823 0.262 0.000 0.785 349 V HN 0.350 nan 8.190 nan 0.000 0.487 350 N N 1.753 120.594 118.700 0.236 0.000 2.273 350 N HA 0.085 4.825 4.740 0.000 0.000 0.231 350 N C 0.877 176.322 175.510 -0.107 0.000 1.134 350 N CA 0.751 53.813 53.050 0.020 0.000 0.856 350 N CB 0.215 38.752 38.487 0.085 0.000 1.068 350 N HN 0.811 nan 8.380 nan 0.000 0.510 351 D N -0.400 120.081 120.400 0.134 0.000 2.378 351 D HA -0.145 4.495 4.640 0.000 0.000 0.222 351 D C 1.572 178.031 176.300 0.265 0.000 0.980 351 D CA 0.243 54.314 54.000 0.119 0.000 0.907 351 D CB -0.474 40.489 40.800 0.273 0.000 0.899 351 D HN 0.491 nan 8.370 nan 0.000 0.527 352 W N 0.804 122.291 121.300 0.311 0.000 2.863 352 W HA 0.251 4.911 4.660 0.000 0.000 0.258 352 W C -0.217 176.372 176.519 0.116 0.000 1.298 352 W CA -0.585 56.909 57.345 0.249 0.000 1.451 352 W CB -0.737 28.861 29.460 0.230 0.000 1.107 352 W HN -0.302 nan 8.180 nan 0.000 0.641 353 V N 3.429 122.886 119.914 -0.763 0.000 2.584 353 V HA 0.137 4.257 4.120 0.000 0.000 0.303 353 V C 1.495 177.571 176.094 -0.029 0.000 1.035 353 V CA 0.875 62.712 62.300 -0.771 0.000 1.172 353 V CB -0.273 31.146 31.823 -0.674 0.000 0.896 353 V HN 0.172 nan 8.190 nan 0.000 0.486 354 G N 6.792 115.560 108.800 -0.053 0.000 2.588 354 G HA2 0.400 4.360 3.960 0.000 0.000 0.278 354 G HA3 0.400 4.360 3.960 0.000 0.000 0.278 354 G C -2.313 172.247 174.900 -0.566 0.000 1.307 354 G CA -0.953 44.095 45.100 -0.086 0.000 1.016 354 G HN 0.635 nan 8.290 nan 0.000 0.503 355 P HA 0.145 nan 4.420 nan 0.000 0.270 355 P C -2.603 174.163 177.300 -0.889 0.000 1.227 355 P CA -0.921 61.306 63.100 -1.456 0.000 0.788 355 P CB -0.346 30.904 31.700 -0.748 0.000 0.926 356 P HA 0.030 nan 4.420 nan 0.000 0.262 356 P C -0.343 176.761 177.300 -0.326 0.000 1.182 356 P CA 0.789 63.546 63.100 -0.572 0.000 0.761 356 P CB -0.225 31.031 31.700 -0.741 0.000 0.795 357 N N 0.169 118.765 118.700 -0.173 0.000 2.710 357 N HA 0.432 5.172 4.740 0.000 0.000 0.257 357 N C -1.997 173.508 175.510 -0.008 0.000 1.327 357 N CA -0.923 52.084 53.050 -0.071 0.000 0.861 357 N CB 1.322 39.783 38.487 -0.043 0.000 1.532 357 N HN 0.017 nan 8.380 nan 0.000 0.499 358 D N 0.413 120.824 120.400 0.018 0.000 2.461 358 D HA 0.331 4.971 4.640 0.000 0.000 0.240 358 D C -0.628 175.719 176.300 0.079 0.000 1.094 358 D CA -0.018 54.001 54.000 0.031 0.000 0.868 358 D CB -0.105 40.703 40.800 0.014 0.000 1.062 358 D HN 0.601 nan 8.370 nan 0.000 0.530 359 N N 3.254 122.023 118.700 0.116 0.000 2.727 359 N HA -0.196 4.544 4.740 0.000 0.000 0.249 359 N C 1.019 176.750 175.510 0.369 0.000 1.048 359 N CA 1.442 54.620 53.050 0.213 0.000 0.714 359 N CB -1.163 37.391 38.487 0.112 0.000 0.959 359 N HN 0.849 nan 8.380 nan 0.000 0.544 360 G N -2.993 106.032 108.800 0.375 0.000 2.225 360 G HA2 -0.326 3.634 3.960 0.000 0.000 0.254 360 G HA3 -0.326 3.634 3.960 0.000 0.000 0.254 360 G C 0.028 174.920 174.900 -0.013 0.000 0.988 360 G CA 0.207 45.350 45.100 0.071 0.000 0.625 360 G HN 0.504 nan 8.290 nan 0.000 0.527 361 V N 2.880 122.812 119.914 0.029 0.000 2.389 361 V HA 0.412 4.532 4.120 0.000 0.000 0.264 361 V C 1.133 177.211 176.094 -0.027 0.000 1.049 361 V CA 0.269 62.564 62.300 -0.008 0.000 0.932 361 V CB 0.936 32.764 31.823 0.009 0.000 1.011 361 V HN 0.332 nan 8.190 nan 0.000 0.475 362 T N 6.528 121.050 114.554 -0.054 0.000 2.905 362 T HA 0.039 4.389 4.350 0.000 0.000 0.299 362 T C 0.456 175.162 174.700 0.010 0.000 1.024 362 T CA 0.122 62.200 62.100 -0.038 0.000 1.151 362 T CB 0.012 68.855 68.868 -0.043 0.000 0.987 362 T HN 0.514 nan 8.240 nan 0.000 0.535 363 K N 3.419 123.851 120.400 0.053 0.000 2.237 363 K HA 0.098 4.418 4.320 0.000 0.000 0.270 363 K C 0.964 177.662 176.600 0.163 0.000 1.015 363 K CA -0.367 55.976 56.287 0.093 0.000 0.949 363 K CB 0.801 33.342 32.500 0.068 0.000 0.976 363 K HN 0.766 nan 8.250 nan 0.000 0.472 364 E N 0.598 120.821 120.200 0.037 0.000 2.404 364 E HA 0.046 4.396 4.350 0.000 0.000 0.261 364 E C -0.634 175.868 176.600 -0.163 0.000 1.074 364 E CA -0.597 55.743 56.400 -0.101 0.000 0.917 364 E CB 0.600 30.244 29.700 -0.094 0.000 0.965 364 E HN 0.071 nan 8.360 nan 0.000 0.433 365 V N 3.737 123.291 119.914 -0.600 0.000 2.381 365 V HA 0.064 4.184 4.120 0.000 0.000 0.257 365 V C 0.447 176.346 176.094 -0.324 0.000 1.057 365 V CA -0.052 61.781 62.300 -0.778 0.000 1.013 365 V CB -0.216 30.694 31.823 -1.522 0.000 1.069 365 V HN 0.789 nan 8.190 nan 0.000 0.484 366 T N 4.050 118.531 114.554 -0.122 0.000 2.913 366 T HA 0.626 4.976 4.350 0.000 0.000 0.287 366 T C -0.347 174.321 174.700 -0.053 0.000 1.008 366 T CA -0.725 61.337 62.100 -0.064 0.000 1.067 366 T CB 1.487 70.349 68.868 -0.010 0.000 0.996 366 T HN 0.214 nan 8.240 nan 0.000 0.513 367 I N 2.958 123.505 120.570 -0.038 0.000 2.362 367 I HA 0.330 4.500 4.170 0.000 0.000 0.289 367 I C 0.264 176.379 176.117 -0.004 0.000 0.994 367 I CA -1.196 60.090 61.300 -0.024 0.000 1.158 367 I CB 0.917 38.903 38.000 -0.022 0.000 1.315 367 I HN 0.666 nan 8.210 nan 0.000 0.451 368 N N 8.051 126.753 118.700 0.003 0.000 2.399 368 N HA 0.168 4.908 4.740 0.000 0.000 0.250 368 N C -1.493 174.025 175.510 0.013 0.000 1.272 368 N CA -1.164 51.892 53.050 0.009 0.000 0.928 368 N CB 0.430 38.925 38.487 0.012 0.000 1.158 368 N HN 0.282 nan 8.380 nan 0.000 0.463 369 P HA -0.170 nan 4.420 nan 0.000 0.216 369 P C 0.417 177.731 177.300 0.023 0.000 1.154 369 P CA 1.471 64.581 63.100 0.018 0.000 0.865 369 P CB 0.062 31.770 31.700 0.014 0.000 0.789 370 D N -1.936 118.476 120.400 0.020 0.000 2.324 370 D HA -0.047 4.593 4.640 0.000 0.000 0.235 370 D C 0.621 176.943 176.300 0.037 0.000 1.095 370 D CA 1.202 55.216 54.000 0.024 0.000 0.871 370 D CB -1.336 39.471 40.800 0.013 0.000 0.906 370 D HN 0.286 nan 8.370 nan 0.000 0.522 371 T N -4.462 110.114 114.554 0.036 0.000 6.412 371 T HA -0.280 4.071 4.350 0.000 0.000 0.279 371 T C 0.559 175.257 174.700 -0.004 0.000 2.177 371 T CA 1.508 63.628 62.100 0.034 0.000 3.599 371 T CB -3.050 65.879 68.868 0.101 0.000 1.259 371 T HN 0.603 nan 8.240 nan 0.000 1.146 372 T N -1.026 113.537 114.554 0.014 0.000 2.732 372 T HA 0.621 4.971 4.350 0.000 0.000 0.287 372 T C 0.800 175.512 174.700 0.020 0.000 0.993 372 T CA -0.211 61.906 62.100 0.028 0.000 0.966 372 T CB 1.146 70.036 68.868 0.037 0.000 1.047 372 T HN 0.644 nan 8.240 nan 0.000 0.527 373 c N 0.584 119.219 118.600 0.058 0.000 2.391 373 c HA 0.862 5.432 4.570 0.000 0.000 0.339 373 c C 1.330 175.469 174.090 0.082 0.000 1.205 373 c CA -0.377 55.991 56.329 0.065 0.000 1.937 373 c CB 0.668 43.248 42.510 0.116 0.000 2.341 373 c HN 1.176 nan 8.230 nan 0.000 0.516 374 G N 0.694 109.539 108.800 0.075 0.000 2.702 374 G HA2 0.431 4.391 3.960 0.000 0.000 0.254 374 G HA3 0.431 4.391 3.960 0.000 0.000 0.254 374 G C 0.087 175.058 174.900 0.119 0.000 1.380 374 G CA -0.173 44.969 45.100 0.070 0.000 1.042 374 G HN 0.750 nan 8.290 nan 0.000 0.557 375 N N -0.063 118.673 118.700 0.060 0.000 2.693 375 N HA -0.158 4.582 4.740 0.000 0.000 0.249 375 N C 0.129 175.547 175.510 -0.154 0.000 1.119 375 N CA 1.372 54.433 53.050 0.017 0.000 0.717 375 N CB -0.546 38.018 38.487 0.129 0.000 1.071 375 N HN 0.620 nan 8.380 nan 0.000 0.555 376 D N -4.030 116.306 120.400 -0.107 0.000 3.077 376 D HA -0.223 4.417 4.640 0.000 0.000 0.212 376 D C -0.422 175.738 176.300 -0.234 0.000 1.125 376 D CA 1.078 54.976 54.000 -0.169 0.000 0.970 376 D CB -1.497 39.182 40.800 -0.202 0.000 1.110 376 D HN 0.562 nan 8.370 nan 0.000 0.419 377 W N 0.240 121.516 121.300 -0.039 0.000 2.266 377 W HA 0.361 5.021 4.660 -0.000 0.000 0.317 377 W C 1.721 178.227 176.519 -0.023 0.000 1.310 377 W CA -0.887 56.446 57.345 -0.019 0.000 1.207 377 W CB 0.667 30.058 29.460 -0.114 0.000 1.199 377 W HN -0.264 nan 8.180 nan 0.000 0.544 378 V N 2.384 122.373 119.914 0.125 0.000 2.407 378 V HA -0.220 3.900 4.120 0.000 0.000 0.245 378 V C 1.237 177.423 176.094 0.153 0.000 1.041 378 V CA 0.571 62.845 62.300 -0.043 0.000 1.040 378 V CB -0.813 30.660 31.823 -0.584 0.000 0.671 378 V HN 0.881 nan 8.190 nan 0.000 0.455 379 c N 1.161 119.891 118.600 0.216 0.000 4.056 379 c HA -0.156 4.414 4.570 0.000 0.000 0.302 379 c C 1.680 175.718 174.090 -0.086 0.000 1.356 379 c CA 0.469 56.926 56.329 0.213 0.000 2.074 379 c CB -2.558 40.043 42.510 0.151 0.000 1.328 379 c HN 0.684 nan 8.230 nan 0.000 0.684 380 E N 0.480 120.479 120.200 -0.336 0.000 2.171 380 E HA -0.210 4.140 4.350 0.000 0.000 0.197 380 E C 1.935 178.338 176.600 -0.327 0.000 0.997 380 E CA 1.786 57.613 56.400 -0.956 0.000 0.810 380 E CB -0.168 29.138 29.700 -0.657 0.000 0.738 380 E HN 0.974 nan 8.360 nan 0.000 0.467 381 H N -0.312 118.703 119.070 -0.093 0.000 2.545 381 H HA 0.107 4.663 4.556 0.000 0.000 0.282 381 H C 1.385 176.882 175.328 0.280 0.000 1.020 381 H CA 0.933 57.063 56.048 0.136 0.000 1.243 381 H CB 0.003 29.762 29.762 -0.005 0.000 1.377 381 H HN 0.079 nan 8.280 nan 0.000 0.581 382 R N -0.665 119.631 120.500 -0.340 0.000 2.334 382 R HA 0.060 4.400 4.340 0.000 0.000 0.212 382 R C -0.229 176.235 176.300 0.273 0.000 0.897 382 R CA -0.451 55.569 56.100 -0.133 0.000 1.056 382 R CB 0.275 30.290 30.300 -0.475 0.000 1.046 382 R HN 0.093 nan 8.270 nan 0.000 0.513 383 W N 1.971 123.308 121.300 0.061 0.000 2.322 383 W HA 0.074 4.734 4.660 0.000 0.000 0.328 383 W C 1.557 178.153 176.519 0.128 0.000 1.395 383 W CA -0.706 56.698 57.345 0.099 0.000 1.267 383 W CB -0.014 29.527 29.460 0.135 0.000 1.259 383 W HN 0.087 nan 8.180 nan 0.000 0.560 384 R N 1.816 122.488 120.500 0.286 0.000 2.096 384 R HA -0.294 4.046 4.340 0.000 0.000 0.240 384 R C 1.699 178.115 176.300 0.193 0.000 1.139 384 R CA 2.335 58.556 56.100 0.202 0.000 0.952 384 R CB 0.038 30.403 30.300 0.109 0.000 0.854 384 R HN 0.479 nan 8.270 nan 0.000 0.436 385 Q N 0.089 120.009 119.800 0.201 0.000 2.181 385 Q HA -0.108 4.232 4.340 0.000 0.000 0.205 385 Q C 1.964 178.101 176.000 0.229 0.000 0.980 385 Q CA 1.744 57.651 55.803 0.173 0.000 0.862 385 Q CB -0.060 28.805 28.738 0.211 0.000 0.905 385 Q HN 0.477 nan 8.270 nan 0.000 0.429 386 I N -0.538 120.207 120.570 0.291 0.000 2.385 386 I HA -0.119 4.051 4.170 0.000 0.000 0.244 386 I C 2.472 178.712 176.117 0.204 0.000 1.089 386 I CA 0.357 61.797 61.300 0.232 0.000 1.410 386 I CB -0.270 37.861 38.000 0.219 0.000 1.117 386 I HN 0.140 nan 8.210 nan 0.000 0.429 387 R N 1.643 122.312 120.500 0.282 0.000 2.113 387 R HA -0.232 4.108 4.340 0.000 0.000 0.244 387 R C 1.788 178.163 176.300 0.125 0.000 1.142 387 R CA 2.095 58.364 56.100 0.281 0.000 0.953 387 R CB -0.495 30.045 30.300 0.399 0.000 0.860 387 R HN 0.349 nan 8.270 nan 0.000 0.438 388 N N -0.007 118.777 118.700 0.140 0.000 2.244 388 N HA -0.095 4.645 4.740 0.000 0.000 0.183 388 N C 1.639 177.233 175.510 0.139 0.000 1.016 388 N CA 1.051 54.178 53.050 0.128 0.000 0.866 388 N CB -0.148 38.414 38.487 0.125 0.000 0.980 388 N HN 0.216 nan 8.380 nan 0.000 0.430 389 M N 0.070 119.734 119.600 0.107 0.000 2.319 389 M HA 0.017 4.497 4.480 0.000 0.000 0.265 389 M C 1.931 178.256 176.300 0.043 0.000 1.068 389 M CA 0.446 55.795 55.300 0.081 0.000 1.118 389 M CB -0.749 31.878 32.600 0.045 0.000 1.395 389 M HN -0.113 nan 8.290 nan 0.000 0.435 390 V N 0.935 120.817 119.914 -0.055 0.000 2.343 390 V HA -0.279 3.841 4.120 0.000 0.000 0.247 390 V C 2.201 178.176 176.094 -0.199 0.000 1.051 390 V CA 2.037 64.201 62.300 -0.226 0.000 1.036 390 V CB -0.925 30.549 31.823 -0.582 0.000 0.654 390 V HN 0.452 nan 8.190 nan 0.000 0.451 391 N N -0.188 118.429 118.700 -0.138 0.000 2.142 391 N HA -0.186 4.554 4.740 0.000 0.000 0.186 391 N C 1.652 177.054 175.510 -0.181 0.000 1.023 391 N CA 1.444 54.412 53.050 -0.137 0.000 0.852 391 N CB -0.365 38.077 38.487 -0.076 0.000 0.998 391 N HN 0.421 nan 8.380 nan 0.000 0.424 392 F N 1.685 121.478 119.950 -0.260 0.000 2.063 392 F HA -0.191 4.336 4.527 0.000 0.000 0.298 392 F C 2.513 178.184 175.800 -0.215 0.000 1.109 392 F CA 1.776 59.593 58.000 -0.304 0.000 1.212 392 F CB -0.468 38.512 39.000 -0.034 0.000 0.973 392 F HN 0.012 nan 8.300 nan 0.000 0.480 393 R N 0.418 121.036 120.500 0.197 0.000 2.091 393 R HA -0.224 4.116 4.340 0.000 0.000 0.238 393 R C 2.053 178.303 176.300 -0.083 0.000 1.136 393 R CA 2.225 58.371 56.100 0.077 0.000 0.959 393 R CB -0.600 29.706 30.300 0.011 0.000 0.856 393 R HN 0.504 nan 8.270 nan 0.000 0.437 394 N N -0.658 117.959 118.700 -0.137 0.000 2.069 394 N HA -0.168 4.572 4.740 0.000 0.000 0.191 394 N C 1.707 177.112 175.510 -0.174 0.000 1.031 394 N CA 1.445 54.406 53.050 -0.147 0.000 0.852 394 N CB -0.039 38.359 38.487 -0.149 0.000 1.018 394 N HN 0.014 nan 8.380 nan 0.000 0.423 395 V N 0.980 120.729 119.914 -0.274 0.000 2.515 395 V HA -0.124 3.996 4.120 0.000 0.000 0.250 395 V C 1.998 177.937 176.094 -0.259 0.000 1.058 395 V CA 1.418 63.536 62.300 -0.303 0.000 1.064 395 V CB -0.235 31.279 31.823 -0.515 0.000 0.675 395 V HN 0.377 nan 8.190 nan 0.000 0.461 396 V N -2.478 117.260 119.914 -0.293 0.000 3.647 396 V HA 0.259 4.379 4.120 0.000 0.000 0.279 396 V C 0.653 176.694 176.094 -0.089 0.000 1.314 396 V CA -0.227 61.944 62.300 -0.214 0.000 1.125 396 V CB -0.309 31.336 31.823 -0.297 0.000 0.907 396 V HN 0.440 nan 8.190 nan 0.000 0.434 397 D N 1.941 122.291 120.400 -0.083 0.000 2.662 397 D HA 0.318 4.958 4.640 0.000 0.000 0.233 397 D C 1.517 177.802 176.300 -0.025 0.000 1.129 397 D CA 2.152 56.124 54.000 -0.046 0.000 0.851 397 D CB 0.212 40.980 40.800 -0.054 0.000 1.152 397 D HN 0.711 nan 8.370 nan 0.000 0.507 398 G N 3.031 111.828 108.800 -0.005 0.000 2.199 398 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 398 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 398 G C 0.203 175.113 174.900 0.017 0.000 0.982 398 G CA 0.106 45.209 45.100 0.005 0.000 0.632 398 G HN 0.582 nan 8.290 nan 0.000 0.529 399 Q N 1.353 121.165 119.800 0.020 0.000 2.293 399 Q HA 0.408 4.748 4.340 0.000 0.000 0.251 399 Q C -2.192 173.853 176.000 0.074 0.000 0.930 399 Q CA -1.501 54.325 55.803 0.038 0.000 0.893 399 Q CB 1.521 30.274 28.738 0.025 0.000 1.215 399 Q HN 0.379 nan 8.270 nan 0.000 0.425 400 P HA 0.062 nan 4.420 nan 0.000 0.275 400 P C -0.440 176.969 177.300 0.182 0.000 1.227 400 P CA -0.421 62.753 63.100 0.123 0.000 0.781 400 P CB 0.371 32.135 31.700 0.106 0.000 0.906 401 F N 2.667 122.636 119.950 0.032 0.000 2.590 401 F HA 0.230 4.758 4.527 0.000 0.000 0.389 401 F C 0.519 176.400 175.800 0.136 0.000 1.049 401 F CA 1.539 59.565 58.000 0.044 0.000 1.199 401 F CB 0.127 39.048 39.000 -0.130 0.000 1.058 401 F HN 0.332 nan 8.300 nan 0.000 0.556 402 T N 4.617 119.043 114.554 -0.214 0.000 2.739 402 T HA 0.235 4.585 4.350 0.000 0.000 0.303 402 T C -0.578 174.120 174.700 -0.004 0.000 1.389 402 T CA -0.658 61.399 62.100 -0.072 0.000 1.001 402 T CB 0.917 69.823 68.868 0.063 0.000 1.436 402 T HN 0.629 nan 8.240 nan 0.000 0.500 403 N N 0.942 119.707 118.700 0.108 0.000 2.735 403 N HA -0.135 4.605 4.740 0.000 0.000 0.248 403 N C -0.513 175.165 175.510 0.281 0.000 1.083 403 N CA 0.722 53.896 53.050 0.207 0.000 0.703 403 N CB -0.812 37.822 38.487 0.245 0.000 1.005 403 N HN 0.617 nan 8.380 nan 0.000 0.550 404 W N 1.237 122.569 121.300 0.052 0.000 2.251 404 W HA 0.229 4.889 4.660 0.000 0.000 0.327 404 W C -0.356 176.321 176.519 0.264 0.000 1.361 404 W CA 0.058 57.478 57.345 0.126 0.000 1.234 404 W CB 0.137 29.653 29.460 0.093 0.000 1.212 404 W HN 0.221 nan 8.180 nan 0.000 0.557 405 Y N 5.754 125.668 120.300 -0.643 0.000 2.499 405 Y HA 0.410 4.960 4.550 0.000 0.000 0.347 405 Y C -1.303 174.169 175.900 -0.714 0.000 0.987 405 Y CA -0.776 57.079 58.100 -0.408 0.000 1.044 405 Y CB 1.425 39.835 38.460 -0.083 0.000 1.245 405 Y HN 0.521 nan 8.280 nan 0.000 0.461 406 D N 1.802 121.448 120.400 -1.256 0.000 2.661 406 D HA 0.187 4.827 4.640 0.000 0.000 0.228 406 D C -0.955 174.757 176.300 -0.980 0.000 1.210 406 D CA -0.830 52.610 54.000 -0.932 0.000 0.826 406 D CB 1.012 41.754 40.800 -0.097 0.000 1.542 406 D HN 0.468 nan 8.370 nan 0.000 0.447 407 N N 0.937 119.337 118.700 -0.499 0.000 2.268 407 N HA 0.163 4.903 4.740 0.000 0.000 0.204 407 N C 1.341 176.825 175.510 -0.043 0.000 1.124 407 N CA 0.344 53.302 53.050 -0.152 0.000 0.838 407 N CB 0.356 38.851 38.487 0.013 0.000 0.994 407 N HN 1.029 nan 8.380 nan 0.000 0.489 408 G N -1.314 107.449 108.800 -0.062 0.000 2.179 408 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 408 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 408 G C 0.373 175.263 174.900 -0.017 0.000 0.977 408 G CA 0.652 45.755 45.100 0.006 0.000 0.641 408 G HN 0.635 nan 8.290 nan 0.000 0.533 409 S N -1.063 114.603 115.700 -0.057 0.000 3.697 409 S HA 0.445 4.915 4.470 0.000 0.000 0.184 409 S C 0.794 175.274 174.600 -0.201 0.000 1.045 409 S CA 0.540 58.685 58.200 -0.091 0.000 1.330 409 S CB 0.318 63.549 63.200 0.050 0.000 1.393 409 S HN 0.231 nan 8.310 nan 0.000 0.855 410 N N 1.365 119.911 118.700 -0.256 0.000 2.299 410 N HA 0.270 5.010 4.740 0.000 0.000 0.246 410 N C -1.258 174.049 175.510 -0.338 0.000 1.254 410 N CA 0.069 52.941 53.050 -0.296 0.000 0.879 410 N CB 1.098 39.401 38.487 -0.307 0.000 1.214 410 N HN 0.452 nan 8.380 nan 0.000 0.510 411 Q N 1.563 121.122 119.800 -0.402 0.000 2.368 411 Q HA 0.439 4.779 4.340 0.000 0.000 0.263 411 Q C -0.421 175.372 176.000 -0.345 0.000 1.009 411 Q CA -0.547 54.888 55.803 -0.613 0.000 0.818 411 Q CB 2.414 30.393 28.738 -1.265 0.000 1.239 411 Q HN 0.069 nan 8.270 nan 0.000 0.464 412 V N -1.093 118.765 119.914 -0.093 0.000 3.078 412 V HA 1.042 5.162 4.120 0.000 0.000 0.311 412 V C -1.361 174.759 176.094 0.043 0.000 1.138 412 V CA -0.791 61.434 62.300 -0.125 0.000 1.007 412 V CB 1.954 33.607 31.823 -0.284 0.000 1.045 412 V HN 0.735 nan 8.190 nan 0.000 0.432 413 A N 2.943 125.626 122.820 -0.230 0.000 2.587 413 A HA 1.062 5.383 4.320 0.000 0.000 0.293 413 A C -1.146 176.226 177.584 -0.354 0.000 1.087 413 A CA -0.322 51.504 52.037 -0.352 0.000 0.692 413 A CB 1.881 20.655 19.000 -0.377 0.000 1.291 413 A HN 2.375 nan 8.150 nan 0.000 0.407 414 F N -1.137 118.449 119.950 -0.608 0.000 2.713 414 F HA 0.839 5.367 4.527 0.000 0.000 0.311 414 F C -0.043 175.531 175.800 -0.376 0.000 1.141 414 F CA -0.366 57.434 58.000 -0.333 0.000 0.939 414 F CB 0.899 39.840 39.000 -0.097 0.000 1.325 414 F HN 1.019 nan 8.300 nan 0.000 0.453 415 G N 0.588 109.518 108.800 0.217 0.000 2.568 415 G HA2 0.691 4.651 3.960 0.000 0.000 0.313 415 G HA3 0.691 4.651 3.960 0.000 0.000 0.313 415 G C -1.550 173.534 174.900 0.307 0.000 1.227 415 G CA -1.324 43.968 45.100 0.319 0.000 0.979 415 G HN 0.611 nan 8.290 nan 0.000 0.486 416 R N 0.460 121.105 120.500 0.242 0.000 2.358 416 R HA 0.471 4.812 4.340 0.000 0.000 0.309 416 R C 0.894 177.252 176.300 0.096 0.000 1.026 416 R CA 0.081 56.292 56.100 0.186 0.000 0.909 416 R CB 0.583 30.989 30.300 0.177 0.000 1.153 416 R HN 1.181 nan 8.270 nan 0.000 0.515 417 G N 4.004 112.860 108.800 0.094 0.000 2.652 417 G HA2 -0.453 3.507 3.960 0.000 0.000 0.318 417 G HA3 -0.453 3.507 3.960 0.000 0.000 0.318 417 G C 0.367 175.296 174.900 0.049 0.000 1.295 417 G CA 0.804 45.941 45.100 0.061 0.000 0.999 417 G HN 0.828 nan 8.290 nan 0.000 0.548 418 N N -0.105 118.611 118.700 0.027 0.000 2.273 418 N HA 0.322 5.062 4.740 0.000 0.000 0.231 418 N C 1.450 176.966 175.510 0.009 0.000 1.134 418 N CA -0.160 52.900 53.050 0.017 0.000 0.856 418 N CB 0.338 38.835 38.487 0.017 0.000 1.068 418 N HN 0.493 nan 8.380 nan 0.000 0.510 419 R N -0.307 120.186 120.500 -0.010 0.000 2.394 419 R HA 0.254 4.594 4.340 0.000 0.000 0.220 419 R C 0.203 176.437 176.300 -0.110 0.000 0.887 419 R CA 0.227 56.299 56.100 -0.047 0.000 1.034 419 R CB 1.410 31.658 30.300 -0.086 0.000 1.179 419 R HN 0.241 nan 8.270 nan 0.000 0.561 420 G N 0.475 109.214 108.800 -0.102 0.000 2.673 420 G HA2 0.509 4.469 3.960 0.000 0.000 0.292 420 G HA3 0.509 4.469 3.960 0.000 0.000 0.292 420 G C -2.096 172.928 174.900 0.207 0.000 1.450 420 G CA -0.393 44.630 45.100 -0.128 0.000 0.837 420 G HN 0.002 nan 8.290 nan 0.000 0.505 421 F N 0.503 120.527 119.950 0.123 0.000 2.608 421 F HA 0.810 5.337 4.527 0.000 0.000 0.309 421 F C -1.183 174.551 175.800 -0.110 0.000 1.103 421 F CA -1.027 56.956 58.000 -0.030 0.000 0.954 421 F CB 2.070 40.998 39.000 -0.121 0.000 1.267 421 F HN 0.529 nan 8.300 nan 0.000 0.444 422 I N 5.169 125.140 120.570 -1.000 0.000 2.686 422 I HA 0.755 4.925 4.170 0.000 0.000 0.295 422 I C -1.839 173.606 176.117 -1.119 0.000 1.114 422 I CA -0.763 59.975 61.300 -0.937 0.000 1.038 422 I CB 2.077 39.509 38.000 -0.947 0.000 1.238 422 I HN 0.379 nan 8.210 nan 0.000 0.420 423 V N 6.864 126.233 119.914 -0.909 0.000 2.623 423 V HA 0.499 4.619 4.120 0.000 0.000 0.304 423 V C -1.153 174.668 176.094 -0.455 0.000 1.054 423 V CA -0.477 61.431 62.300 -0.654 0.000 0.882 423 V CB 1.689 33.009 31.823 -0.840 0.000 1.002 423 V HN 0.459 nan 8.190 nan 0.000 0.424 424 F N 2.689 122.648 119.950 0.015 0.000 2.520 424 F HA 0.563 5.090 4.527 0.000 0.000 0.322 424 F C 0.234 176.105 175.800 0.118 0.000 1.103 424 F CA -0.639 57.404 58.000 0.072 0.000 0.926 424 F CB 1.920 40.907 39.000 -0.022 0.000 1.154 424 F HN 0.457 nan 8.300 nan 0.000 0.453 425 N N 2.137 120.994 118.700 0.262 0.000 2.564 425 N HA 0.182 4.922 4.740 0.000 0.000 0.248 425 N C -0.600 174.887 175.510 -0.040 0.000 0.986 425 N CA -0.180 52.915 53.050 0.074 0.000 0.921 425 N CB 0.373 38.944 38.487 0.141 0.000 1.136 425 N HN 0.510 nan 8.380 nan 0.000 0.509 426 N N 1.932 120.541 118.700 -0.151 0.000 2.275 426 N HA 0.158 4.898 4.740 0.000 0.000 0.236 426 N C -1.101 174.234 175.510 -0.292 0.000 1.154 426 N CA -0.164 52.776 53.050 -0.184 0.000 0.866 426 N CB 0.294 38.671 38.487 -0.183 0.000 1.093 426 N HN 0.507 nan 8.380 nan 0.000 0.515 427 D N -0.515 119.606 120.400 -0.465 0.000 2.332 427 D HA 0.157 4.797 4.640 0.000 0.000 0.252 427 D C -0.243 175.715 176.300 -0.570 0.000 1.050 427 D CA -0.177 53.380 54.000 -0.738 0.000 0.970 427 D CB 1.010 40.862 40.800 -1.579 0.000 1.141 427 D HN 0.069 nan 8.370 nan 0.000 0.485 428 D N 1.206 121.360 120.400 -0.410 0.000 2.676 428 D HA 0.147 4.787 4.640 0.000 0.000 0.239 428 D C -0.094 176.335 176.300 0.215 0.000 1.213 428 D CA -0.017 53.964 54.000 -0.031 0.000 0.835 428 D CB -0.188 40.680 40.800 0.114 0.000 1.009 428 D HN 0.322 nan 8.370 nan 0.000 0.479 429 W N -1.817 119.496 121.300 0.022 0.000 2.959 429 W HA 0.385 5.045 4.660 0.000 0.000 0.358 429 W C -0.681 175.875 176.519 0.062 0.000 1.228 429 W CA -1.048 56.320 57.345 0.038 0.000 1.183 429 W CB -0.098 29.382 29.460 0.033 0.000 1.467 429 W HN -0.418 nan 8.180 nan 0.000 0.578 430 T N 2.777 117.524 114.554 0.321 0.000 2.901 430 T HA 0.195 4.545 4.350 0.000 0.000 0.301 430 T C -1.088 173.803 174.700 0.318 0.000 1.012 430 T CA 0.168 62.410 62.100 0.236 0.000 1.135 430 T CB 0.213 69.211 68.868 0.217 0.000 0.936 430 T HN 0.318 nan 8.240 nan 0.000 0.539 431 F N 3.673 123.654 119.950 0.051 0.000 2.350 431 F HA 0.506 5.034 4.527 0.000 0.000 0.365 431 F C 0.177 176.007 175.800 0.049 0.000 1.122 431 F CA -1.430 56.599 58.000 0.047 0.000 1.139 431 F CB 0.259 39.247 39.000 -0.020 0.000 1.220 431 F HN 0.398 nan 8.300 nan 0.000 0.499 432 S N 7.302 123.192 115.700 0.317 0.000 2.756 432 S HA 0.802 5.272 4.470 0.000 0.000 0.303 432 S C -1.705 172.943 174.600 0.080 0.000 1.135 432 S CA -0.422 57.839 58.200 0.102 0.000 1.066 432 S CB 0.478 63.815 63.200 0.228 0.000 1.008 432 S HN 0.663 nan 8.310 nan 0.000 0.482 433 L N 3.663 124.721 121.223 -0.274 0.000 2.672 433 L HA 0.492 4.832 4.340 0.000 0.000 0.256 433 L C -0.694 176.025 176.870 -0.252 0.000 0.946 433 L CA 0.017 54.777 54.840 -0.134 0.000 0.889 433 L CB 2.147 44.169 42.059 -0.062 0.000 1.441 433 L HN 0.553 nan 8.230 nan 0.000 0.418 434 T N 4.487 119.050 114.554 0.014 0.000 2.743 434 T HA 0.691 5.041 4.350 0.000 0.000 0.293 434 T C -0.488 174.197 174.700 -0.025 0.000 0.945 434 T CA -0.031 62.094 62.100 0.042 0.000 1.030 434 T CB 0.110 69.049 68.868 0.118 0.000 0.912 434 T HN 0.372 nan 8.240 nan 0.000 0.483 435 L N 2.914 124.137 121.223 0.000 0.000 2.354 435 L HA 0.501 4.841 4.340 0.000 0.000 0.269 435 L C 0.010 176.810 176.870 -0.117 0.000 1.005 435 L CA -1.273 53.535 54.840 -0.053 0.000 0.819 435 L CB 2.009 44.045 42.059 -0.038 0.000 1.311 435 L HN 0.392 nan 8.230 nan 0.000 0.423 436 Q N 0.826 120.547 119.800 -0.131 0.000 2.281 436 Q HA 0.079 4.419 4.340 0.000 0.000 0.267 436 Q C 0.726 176.409 176.000 -0.528 0.000 1.053 436 Q CA 0.425 56.106 55.803 -0.203 0.000 0.905 436 Q CB 1.098 29.792 28.738 -0.074 0.000 1.195 436 Q HN 0.710 nan 8.270 nan 0.000 0.398 437 T N 0.221 114.364 114.554 -0.684 0.000 3.037 437 T HA 0.249 4.599 4.350 0.000 0.000 0.251 437 T C 1.300 175.695 174.700 -0.508 0.000 1.079 437 T CA 0.408 61.785 62.100 -1.205 0.000 1.067 437 T CB -0.044 68.299 68.868 -0.876 0.000 0.948 437 T HN 0.943 nan 8.240 nan 0.000 0.496 438 G N 1.360 110.005 108.800 -0.259 0.000 2.189 438 G HA2 -0.225 3.735 3.960 0.000 0.000 0.267 438 G HA3 -0.225 3.735 3.960 0.000 0.000 0.267 438 G C -0.058 174.795 174.900 -0.079 0.000 0.975 438 G CA 0.527 45.567 45.100 -0.101 0.000 0.644 438 G HN 0.646 nan 8.290 nan 0.000 0.537 439 L N 0.722 121.864 121.223 -0.134 0.000 2.375 439 L HA 0.530 4.870 4.340 0.000 0.000 0.268 439 L C -1.671 175.199 176.870 0.000 0.000 1.058 439 L CA -2.454 52.338 54.840 -0.080 0.000 0.803 439 L CB 1.049 42.966 42.059 -0.237 0.000 1.212 439 L HN -0.145 nan 8.230 nan 0.000 0.451 440 P HA 0.046 nan 4.420 nan 0.000 0.268 440 P C -0.785 176.609 177.300 0.158 0.000 1.208 440 P CA -0.335 62.825 63.100 0.100 0.000 0.777 440 P CB 0.462 32.223 31.700 0.101 0.000 0.875 441 A N 1.798 124.672 122.820 0.090 0.000 2.540 441 A HA 0.511 4.831 4.320 0.000 0.000 0.239 441 A C 0.790 178.429 177.584 0.091 0.000 1.061 441 A CA 1.187 53.278 52.037 0.089 0.000 0.758 441 A CB -0.920 18.103 19.000 0.038 0.000 0.991 441 A HN 0.750 nan 8.150 nan 0.000 0.502 442 G N 0.042 108.913 108.800 0.117 0.000 2.313 442 G HA2 0.470 4.430 3.960 0.000 0.000 0.296 442 G HA3 0.470 4.430 3.960 0.000 0.000 0.296 442 G C -0.856 174.030 174.900 -0.023 0.000 1.356 442 G CA -0.242 44.832 45.100 -0.042 0.000 0.833 442 G HN 0.859 nan 8.290 nan 0.000 0.552 443 T N 0.997 115.438 114.554 -0.188 0.000 2.749 443 T HA 0.611 4.961 4.350 0.000 0.000 0.287 443 T C -1.244 173.246 174.700 -0.349 0.000 0.970 443 T CA 0.166 62.128 62.100 -0.230 0.000 0.980 443 T CB 0.576 69.333 68.868 -0.185 0.000 0.924 443 T HN 0.341 nan 8.240 nan 0.000 0.456 444 Y N 0.804 120.941 120.300 -0.272 0.000 2.393 444 Y HA 0.387 4.937 4.550 0.000 0.000 0.341 444 Y C 0.492 176.251 175.900 -0.234 0.000 0.988 444 Y CA -1.215 56.757 58.100 -0.213 0.000 1.078 444 Y CB 0.924 39.287 38.460 -0.162 0.000 1.203 444 Y HN 0.599 nan 8.280 nan 0.000 0.453 445 c N 2.350 120.910 118.600 -0.067 0.000 2.576 445 c HA 0.101 4.671 4.570 0.000 0.000 0.401 445 c C 0.507 174.551 174.090 -0.076 0.000 1.314 445 c CA -0.784 55.489 56.329 -0.093 0.000 1.855 445 c CB -0.718 41.734 42.510 -0.097 0.000 2.537 445 c HN 0.760 nan 8.230 nan 0.000 0.578 446 D N 1.941 122.290 120.400 -0.084 0.000 2.382 446 D HA 0.113 4.753 4.640 0.000 0.000 0.259 446 D C 1.036 177.277 176.300 -0.098 0.000 1.224 446 D CA -0.164 53.783 54.000 -0.089 0.000 0.894 446 D CB 0.858 41.597 40.800 -0.101 0.000 1.127 446 D HN 0.469 nan 8.370 nan 0.000 0.487 447 V N 2.638 122.499 119.914 -0.087 0.000 3.573 447 V HA -0.008 4.112 4.120 0.000 0.000 0.270 447 V C 1.590 177.637 176.094 -0.078 0.000 1.221 447 V CA 0.254 62.525 62.300 -0.047 0.000 1.163 447 V CB -0.595 31.251 31.823 0.039 0.000 0.847 447 V HN 0.480 nan 8.190 nan 0.000 0.468 448 I N 2.465 122.921 120.570 -0.189 0.000 2.296 448 I HA -0.059 4.111 4.170 0.000 0.000 0.242 448 I C 2.837 178.831 176.117 -0.204 0.000 1.087 448 I CA 2.037 63.155 61.300 -0.303 0.000 1.393 448 I CB -1.411 36.168 38.000 -0.702 0.000 1.093 448 I HN 0.588 nan 8.210 nan 0.000 0.421 449 S N -0.257 115.334 115.700 -0.182 0.000 2.461 449 S HA 0.234 4.704 4.470 0.000 0.000 0.228 449 S C 1.074 175.629 174.600 -0.075 0.000 1.005 449 S CA 0.488 58.615 58.200 -0.122 0.000 0.942 449 S CB -0.196 62.937 63.200 -0.111 0.000 0.776 449 S HN 0.478 nan 8.310 nan 0.000 0.514 450 G N -0.295 108.465 108.800 -0.067 0.000 2.650 450 G HA2 0.525 4.485 3.960 0.000 0.000 0.310 450 G HA3 0.525 4.485 3.960 0.000 0.000 0.310 450 G C -2.326 172.557 174.900 -0.028 0.000 1.270 450 G CA -0.651 44.425 45.100 -0.040 0.000 0.810 450 G HN 0.172 nan 8.290 nan 0.000 0.493 451 D N -0.088 120.300 120.400 -0.020 0.000 2.527 451 D HA 0.343 4.984 4.640 0.000 0.000 0.233 451 D C -0.806 175.477 176.300 -0.027 0.000 1.063 451 D CA -0.527 53.467 54.000 -0.011 0.000 0.880 451 D CB 2.850 43.654 40.800 0.007 0.000 1.457 451 D HN 0.389 nan 8.370 nan 0.000 0.475 452 K N 1.646 122.028 120.400 -0.029 0.000 2.276 452 K HA 0.432 4.752 4.320 0.000 0.000 0.285 452 K C -0.952 175.634 176.600 -0.023 0.000 1.062 452 K CA -0.219 56.044 56.287 -0.039 0.000 0.918 452 K CB 0.362 32.831 32.500 -0.052 0.000 1.055 452 K HN 0.356 nan 8.250 nan 0.000 0.477 453 I N 5.107 125.662 120.570 -0.024 0.000 2.478 453 I HA 0.131 4.301 4.170 0.000 0.000 0.287 453 I C 0.624 176.729 176.117 -0.021 0.000 1.042 453 I CA -0.440 60.850 61.300 -0.016 0.000 1.067 453 I CB 1.576 39.571 38.000 -0.008 0.000 1.233 453 I HN 0.998 nan 8.210 nan 0.000 0.431 454 N N 3.660 122.349 118.700 -0.019 0.000 2.158 454 N HA -0.284 4.456 4.740 0.000 0.000 0.156 454 N C 1.099 176.590 175.510 -0.032 0.000 0.401 454 N CA 1.972 55.009 53.050 -0.022 0.000 1.448 454 N CB -0.764 37.713 38.487 -0.017 0.000 1.330 454 N HN 0.814 nan 8.380 nan 0.000 0.408 455 G N 0.648 109.428 108.800 -0.033 0.000 3.735 455 G HA2 0.341 4.302 3.960 0.000 0.000 0.283 455 G HA3 0.341 4.302 3.960 0.000 0.000 0.283 455 G C -0.429 174.444 174.900 -0.046 0.000 1.007 455 G CA 0.154 45.228 45.100 -0.043 0.000 0.821 455 G HN 0.515 nan 8.290 nan 0.000 0.505 456 N N -1.015 117.659 118.700 -0.043 0.000 2.831 456 N HA 0.550 5.290 4.740 0.000 0.000 0.276 456 N C -1.036 174.443 175.510 -0.051 0.000 1.416 456 N CA -0.421 52.601 53.050 -0.045 0.000 0.799 456 N CB 1.553 40.021 38.487 -0.031 0.000 1.554 456 N HN -0.075 nan 8.380 nan 0.000 0.541 457 c N 0.232 118.799 118.600 -0.054 0.000 2.376 457 c HA 0.480 5.050 4.570 0.000 0.000 0.335 457 c C 1.585 175.650 174.090 -0.041 0.000 1.229 457 c CA -0.477 55.817 56.329 -0.057 0.000 1.867 457 c CB 0.715 43.176 42.510 -0.080 0.000 2.319 457 c HN 0.841 nan 8.230 nan 0.000 0.515 458 T N -1.042 113.491 114.554 -0.035 0.000 3.107 458 T HA 0.349 4.699 4.350 0.000 0.000 0.249 458 T C 0.758 175.439 174.700 -0.032 0.000 1.096 458 T CA 0.558 62.641 62.100 -0.027 0.000 1.012 458 T CB 0.105 68.962 68.868 -0.017 0.000 0.977 458 T HN 0.897 nan 8.240 nan 0.000 0.527 459 G N 1.024 109.798 108.800 -0.044 0.000 3.247 459 G HA2 0.583 4.543 3.960 0.000 0.000 0.199 459 G HA3 0.583 4.543 3.960 0.000 0.000 0.199 459 G C -0.685 174.181 174.900 -0.057 0.000 1.172 459 G CA -1.043 44.027 45.100 -0.050 0.000 0.844 459 G HN 0.250 nan 8.290 nan 0.000 0.619 460 I N 0.917 121.447 120.570 -0.066 0.000 2.815 460 I HA 0.116 4.286 4.170 0.000 0.000 0.291 460 I C 0.207 176.259 176.117 -0.108 0.000 1.209 460 I CA 0.679 61.936 61.300 -0.072 0.000 1.431 460 I CB 0.414 38.371 38.000 -0.072 0.000 1.351 460 I HN 0.301 nan 8.210 nan 0.000 0.585 461 K N 5.719 126.032 120.400 -0.144 0.000 2.244 461 K HA 0.578 4.898 4.320 0.000 0.000 0.260 461 K C -0.851 175.503 176.600 -0.411 0.000 0.951 461 K CA -0.733 55.373 56.287 -0.302 0.000 0.826 461 K CB 2.230 34.491 32.500 -0.399 0.000 1.108 461 K HN 0.308 nan 8.250 nan 0.000 0.433 462 I N 3.302 123.617 120.570 -0.425 0.000 2.441 462 I HA 0.252 4.422 4.170 0.000 0.000 0.295 462 I C -0.701 175.143 176.117 -0.455 0.000 0.994 462 I CA -0.808 60.251 61.300 -0.403 0.000 1.144 462 I CB 1.043 38.869 38.000 -0.290 0.000 1.314 462 I HN 0.541 nan 8.210 nan 0.000 0.445 463 Y N 4.752 124.969 120.300 -0.139 0.000 2.417 463 Y HA 0.406 4.956 4.550 0.000 0.000 0.336 463 Y C 0.218 176.069 175.900 -0.083 0.000 0.961 463 Y CA -0.811 57.247 58.100 -0.070 0.000 1.215 463 Y CB 1.470 39.881 38.460 -0.082 0.000 1.120 463 Y HN 0.176 nan 8.280 nan 0.000 0.499 464 V N 4.012 123.990 119.914 0.106 0.000 2.383 464 V HA 0.304 4.424 4.120 0.000 0.000 0.275 464 V C 0.292 176.422 176.094 0.059 0.000 1.036 464 V CA -0.665 61.661 62.300 0.044 0.000 0.889 464 V CB 1.026 32.883 31.823 0.056 0.000 0.985 464 V HN 0.872 nan 8.190 nan 0.000 0.459 465 S N 2.781 118.489 115.700 0.013 0.000 2.686 465 S HA 0.229 4.699 4.470 0.000 0.000 0.270 465 S C 0.823 175.426 174.600 0.005 0.000 1.194 465 S CA -0.563 57.642 58.200 0.009 0.000 0.990 465 S CB 0.937 64.132 63.200 -0.009 0.000 1.029 465 S HN 0.672 nan 8.310 nan 0.000 0.560 466 D N 1.192 121.593 120.400 0.001 0.000 2.221 466 D HA -0.124 4.516 4.640 0.000 0.000 0.204 466 D C 1.014 177.311 176.300 -0.005 0.000 0.982 466 D CA 1.639 55.639 54.000 0.001 0.000 0.857 466 D CB -0.360 40.438 40.800 -0.002 0.000 0.934 466 D HN 0.842 nan 8.370 nan 0.000 0.475 467 D N -1.052 119.341 120.400 -0.012 0.000 2.340 467 D HA 0.104 4.744 4.640 0.000 0.000 0.220 467 D C 1.485 177.766 176.300 -0.031 0.000 1.039 467 D CA 0.690 54.680 54.000 -0.016 0.000 0.866 467 D CB -0.026 40.766 40.800 -0.014 0.000 0.913 467 D HN 0.205 nan 8.370 nan 0.000 0.523 468 G N 0.017 108.793 108.800 -0.040 0.000 2.176 468 G HA2 -0.286 3.674 3.960 0.000 0.000 0.253 468 G HA3 -0.286 3.674 3.960 0.000 0.000 0.253 468 G C 0.135 174.961 174.900 -0.124 0.000 0.979 468 G CA 0.046 45.100 45.100 -0.077 0.000 0.641 468 G HN 0.446 nan 8.290 nan 0.000 0.530 469 K N 0.440 120.788 120.400 -0.088 0.000 2.118 469 K HA 0.750 5.070 4.320 0.000 0.000 0.267 469 K C 0.096 176.637 176.600 -0.097 0.000 0.991 469 K CA 0.239 56.469 56.287 -0.094 0.000 0.916 469 K CB 1.769 34.237 32.500 -0.052 0.000 1.041 469 K HN 0.739 nan 8.250 nan 0.000 0.455 470 A N 1.744 124.494 122.820 -0.116 0.000 2.549 470 A HA 0.298 4.618 4.320 0.000 0.000 0.297 470 A C -1.798 175.614 177.584 -0.287 0.000 1.061 470 A CA -0.716 51.186 52.037 -0.224 0.000 0.690 470 A CB 0.967 19.733 19.000 -0.390 0.000 1.287 470 A HN 0.841 nan 8.150 nan 0.000 0.402 471 H N 0.396 119.232 119.070 -0.390 0.000 2.548 471 H HA 0.675 5.231 4.556 0.000 0.000 0.331 471 H C -1.453 173.521 175.328 -0.590 0.000 1.093 471 H CA 0.176 56.035 56.048 -0.316 0.000 1.367 471 H CB 0.355 30.011 29.762 -0.176 0.000 1.455 471 H HN 0.419 nan 8.280 nan 0.000 0.519 472 F N 2.220 121.703 119.950 -0.778 0.000 2.520 472 F HA 0.362 4.889 4.527 0.000 0.000 0.322 472 F C -0.068 175.344 175.800 -0.646 0.000 1.103 472 F CA -0.752 56.904 58.000 -0.573 0.000 0.926 472 F CB 2.119 40.782 39.000 -0.562 0.000 1.154 472 F HN 0.411 nan 8.300 nan 0.000 0.453 473 S N 4.362 119.981 115.700 -0.135 0.000 2.659 473 S HA 0.761 5.231 4.470 0.000 0.000 0.312 473 S C -1.087 173.519 174.600 0.009 0.000 1.114 473 S CA -0.392 57.787 58.200 -0.035 0.000 1.063 473 S CB 0.263 63.515 63.200 0.087 0.000 0.996 473 S HN 0.521 nan 8.310 nan 0.000 0.478 474 I N 3.579 124.174 120.570 0.042 0.000 2.468 474 I HA 0.306 4.476 4.170 0.000 0.000 0.284 474 I C 0.330 176.510 176.117 0.106 0.000 1.038 474 I CA -0.627 60.716 61.300 0.072 0.000 1.083 474 I CB 1.931 39.984 38.000 0.088 0.000 1.223 474 I HN 0.548 nan 8.210 nan 0.000 0.443 475 S N 4.384 120.131 115.700 0.079 0.000 2.568 475 S HA 0.029 4.499 4.470 0.000 0.000 0.282 475 S C 1.478 176.112 174.600 0.058 0.000 1.338 475 S CA -0.351 57.895 58.200 0.077 0.000 1.045 475 S CB 0.504 63.741 63.200 0.062 0.000 0.873 475 S HN 0.774 nan 8.310 nan 0.000 0.516 476 N N 2.414 121.141 118.700 0.045 0.000 2.512 476 N HA -0.100 4.640 4.740 0.000 0.000 0.183 476 N C 1.258 176.781 175.510 0.021 0.000 1.073 476 N CA 1.080 54.134 53.050 0.006 0.000 0.911 476 N CB -0.479 37.998 38.487 -0.017 0.000 0.964 476 N HN 0.565 nan 8.380 nan 0.000 0.447 477 S N -0.869 114.852 115.700 0.036 0.000 2.577 477 S HA 0.433 4.903 4.470 0.000 0.000 0.219 477 S C 0.781 175.400 174.600 0.032 0.000 0.962 477 S CA -0.435 57.785 58.200 0.034 0.000 0.921 477 S CB -0.205 63.017 63.200 0.037 0.000 0.789 477 S HN 0.468 nan 8.310 nan 0.000 0.497 478 A N 1.651 124.492 122.820 0.035 0.000 2.567 478 A HA 0.169 4.489 4.320 0.000 0.000 0.240 478 A C 1.233 178.838 177.584 0.035 0.000 1.053 478 A CA -0.001 52.054 52.037 0.031 0.000 0.755 478 A CB -0.070 18.951 19.000 0.034 0.000 0.978 478 A HN 0.579 nan 8.150 nan 0.000 0.507 479 E N 0.847 121.060 120.200 0.023 0.000 2.085 479 E HA -0.148 4.202 4.350 0.000 0.000 0.194 479 E C -0.425 176.207 176.600 0.053 0.000 0.994 479 E CA 1.202 57.618 56.400 0.026 0.000 0.801 479 E CB 0.128 29.830 29.700 0.004 0.000 0.743 479 E HN 0.719 nan 8.360 nan 0.000 0.453 480 D N 0.462 120.887 120.400 0.041 0.000 2.446 480 D HA 0.121 4.761 4.640 0.000 0.000 0.251 480 D C -2.232 174.123 176.300 0.093 0.000 1.137 480 D CA -1.432 52.622 54.000 0.091 0.000 0.890 480 D CB 1.462 42.229 40.800 -0.055 0.000 1.071 480 D HN 0.085 nan 8.370 nan 0.000 0.528 481 P HA 0.104 nan 4.420 nan 0.000 0.246 481 P C -0.771 176.681 177.300 0.253 0.000 1.686 481 P CA -0.219 62.981 63.100 0.166 0.000 0.867 481 P CB -0.794 30.984 31.700 0.131 0.000 1.733 482 F N -1.318 118.567 119.950 -0.108 0.000 2.631 482 F HA 0.681 5.208 4.527 0.000 0.000 0.308 482 F C -1.579 174.045 175.800 -0.293 0.000 1.097 482 F CA -2.180 55.641 58.000 -0.299 0.000 0.952 482 F CB 0.846 39.508 39.000 -0.564 0.000 1.307 482 F HN -0.308 nan 8.300 nan 0.000 0.450 483 I N 2.178 122.510 120.570 -0.397 0.000 2.608 483 I HA 0.828 4.998 4.170 0.000 0.000 0.295 483 I C -0.844 175.059 176.117 -0.357 0.000 1.049 483 I CA -1.225 59.865 61.300 -0.350 0.000 1.063 483 I CB 2.167 40.098 38.000 -0.115 0.000 1.248 483 I HN 1.029 nan 8.210 nan 0.000 0.424 484 A N 6.967 129.635 122.820 -0.253 0.000 2.427 484 A HA 0.888 5.208 4.320 0.000 0.000 0.298 484 A C -0.978 176.628 177.584 0.037 0.000 1.036 484 A CA -0.471 51.473 52.037 -0.154 0.000 0.701 484 A CB 1.432 20.272 19.000 -0.267 0.000 1.250 484 A HN 0.709 nan 8.150 nan 0.000 0.412 485 I N -0.057 120.608 120.570 0.158 0.000 2.828 485 I HA 0.956 5.126 4.170 0.000 0.000 0.302 485 I C -0.656 175.538 176.117 0.128 0.000 1.101 485 I CA -0.945 60.393 61.300 0.063 0.000 1.031 485 I CB 2.443 40.416 38.000 -0.044 0.000 1.231 485 I HN 0.968 nan 8.210 nan 0.000 0.427 486 H N 2.570 121.711 119.070 0.118 0.000 2.933 486 H HA 0.727 5.283 4.556 0.000 0.000 0.310 486 H C 0.313 175.727 175.328 0.142 0.000 1.351 486 H CA -0.359 55.675 56.048 -0.023 0.000 1.137 486 H CB 1.101 30.684 29.762 -0.299 0.000 1.853 486 H HN 0.641 nan 8.280 nan 0.000 0.539 487 A N -0.083 122.909 122.820 0.286 0.000 1.978 487 A HA -0.172 4.148 4.320 0.000 0.000 0.220 487 A C 1.420 179.115 177.584 0.184 0.000 1.170 487 A CA 1.943 54.115 52.037 0.224 0.000 0.636 487 A CB -0.778 18.280 19.000 0.097 0.000 0.810 487 A HN 0.779 nan 8.150 nan 0.000 0.448 488 E N -0.362 120.040 120.200 0.337 0.000 2.474 488 E HA 0.010 4.360 4.350 0.000 0.000 0.195 488 E C 1.388 178.034 176.600 0.075 0.000 1.039 488 E CA 0.512 57.029 56.400 0.195 0.000 0.881 488 E CB 0.123 29.937 29.700 0.189 0.000 0.970 488 E HN 0.721 nan 8.360 nan 0.000 0.486 489 S N 0.242 115.870 115.700 -0.120 0.000 2.540 489 S HA 0.097 4.567 4.470 0.000 0.000 0.218 489 S C 0.692 175.195 174.600 -0.161 0.000 0.977 489 S CA -0.380 57.692 58.200 -0.213 0.000 0.918 489 S CB 0.089 63.028 63.200 -0.434 0.000 0.806 489 S HN -0.041 nan 8.310 nan 0.000 0.496 490 K N 1.953 122.217 120.400 -0.227 0.000 2.379 490 K HA 0.259 4.579 4.320 0.000 0.000 0.284 490 K C -0.038 176.368 176.600 -0.323 0.000 1.044 490 K CA -0.291 55.667 56.287 -0.547 0.000 0.974 490 K CB 0.347 32.429 32.500 -0.697 0.000 0.962 490 K HN 0.370 nan 8.250 nan 0.000 0.474 491 L N 0.000 121.035 121.223 -0.313 0.000 2.949 491 L HA 0.000 4.340 4.340 0.000 0.000 0.249 491 L CA 0.000 54.723 54.840 -0.195 0.000 0.813 491 L CB 0.000 41.963 42.059 -0.160 0.000 0.961 491 L HN 0.000 nan 8.230 nan 0.000 0.502