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 3jzi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDKIVIANR GEIALRILRA CKELGIKTVA VHSSADRDLK HVLLADETVC DATA SEQUENCE IGPAPSVKSY LNIPAIISAA EITGAVAIHP GYGFLSENAN FAEQVERSGF DATA SEQUENCE IFIGPKAETI RLMGDKVSAI AAMKKAGVPC VPGSDGPLGD DMDKNRAIAK DATA SEQUENCE RIGYPVIIKA SGGGGGRGMR VVRGDAELAQ SISMTRAEAK AAFSNDMVYM DATA SEQUENCE EKYLENPRHV EIQVLADGQG NAIYLAERDC SMQRRHQKVV EEAPAPGITP DATA SEQUENCE ELRRYIGERC AKACVDIGYR GAGTFEFLFE NGEFYFIEMN TRIQVEHPVT DATA SEQUENCE EMITGVDLIK EQLRIAAGQP LSIKQEEVHV RGHAVECRIN AEDPNTFLPS DATA SEQUENCE PGKITRFHAP GGFGVRWESH IYAGYTVPPY YDSMIGKLIC YGENRDVAIA DATA SEQUENCE RMKNALQELI IDGIKTNVDL QIRIMNDENF QHGGTNIHYL EKKLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 L N 1.530 122.758 121.223 0.008 0.000 2.410 2 L HA 0.161 4.386 4.340 -0.191 0.000 0.273 2 L C 1.145 178.026 176.870 0.018 0.000 1.152 2 L CA -0.021 54.828 54.840 0.015 0.000 0.855 2 L CB 0.150 42.219 42.059 0.017 0.000 1.129 2 L HN 0.785 nan 8.230 nan 0.000 0.463 3 D N 2.258 122.671 120.400 0.022 0.000 2.097 3 D HA -0.101 4.425 4.640 -0.191 0.000 0.197 3 D C 0.500 176.815 176.300 0.026 0.000 0.984 3 D CA 1.454 55.466 54.000 0.021 0.000 0.826 3 D CB 0.407 41.219 40.800 0.021 0.000 0.973 3 D HN 0.449 nan 8.370 nan 0.000 0.460 4 K N -0.486 119.936 120.400 0.037 0.000 2.535 4 K HA 0.413 4.619 4.320 -0.191 0.000 0.251 4 K C -1.589 175.040 176.600 0.049 0.000 0.942 4 K CA -0.884 55.427 56.287 0.040 0.000 0.798 4 K CB 1.498 34.025 32.500 0.045 0.000 1.267 4 K HN 0.183 nan 8.250 nan 0.000 0.434 5 I N 0.486 121.078 120.570 0.037 0.000 2.785 5 I HA 0.536 4.592 4.170 -0.191 0.000 0.302 5 I C -1.304 174.826 176.117 0.021 0.000 1.069 5 I CA -0.852 60.468 61.300 0.033 0.000 1.045 5 I CB 2.154 40.174 38.000 0.033 0.000 1.236 5 I HN 0.200 nan 8.210 nan 0.000 0.429 6 V N 6.360 126.277 119.914 0.004 0.000 2.407 6 V HA 0.381 4.386 4.120 -0.191 0.000 0.278 6 V C 0.225 176.331 176.094 0.019 0.000 1.037 6 V CA -0.335 61.964 62.300 -0.001 0.000 0.900 6 V CB 1.294 33.089 31.823 -0.047 0.000 0.983 6 V HN 0.556 nan 8.190 nan 0.000 0.459 7 I N 4.831 125.415 120.570 0.023 0.000 2.269 7 I HA 0.323 4.379 4.170 -0.191 0.000 0.293 7 I C 0.910 177.021 176.117 -0.010 0.000 1.106 7 I CA -0.068 61.223 61.300 -0.015 0.000 1.248 7 I CB 1.042 39.009 38.000 -0.055 0.000 1.444 7 I HN 0.677 nan 8.210 nan 0.000 0.497 8 A N 6.223 129.045 122.820 0.004 0.000 3.091 8 A HA 0.358 4.563 4.320 -0.191 0.000 0.264 8 A C 0.137 177.662 177.584 -0.099 0.000 1.673 8 A CA 0.041 52.078 52.037 0.000 0.000 1.362 8 A CB -0.552 18.494 19.000 0.077 0.000 1.137 8 A HN 0.769 nan 8.150 nan 0.000 0.617 9 N N 0.057 118.638 118.700 -0.198 0.000 3.387 9 N HA 0.412 5.038 4.740 -0.191 0.000 0.294 9 N C -0.947 174.213 175.510 -0.583 0.000 1.519 9 N CA -0.351 52.425 53.050 -0.455 0.000 0.875 9 N CB 1.294 39.555 38.487 -0.377 0.000 1.657 9 N HN 0.677 nan 8.380 nan 0.000 0.527 10 R N -0.968 119.096 120.500 -0.727 0.000 2.844 10 R HA 0.712 4.938 4.340 -0.191 0.000 0.264 10 R C 0.541 176.476 176.300 -0.608 0.000 1.077 10 R CA -0.021 55.671 56.100 -0.680 0.000 0.953 10 R CB 0.050 29.731 30.300 -1.031 0.000 1.272 10 R HN 0.690 nan 8.270 nan 0.000 0.447 11 G N 0.917 109.330 108.800 -0.645 0.000 2.566 11 G HA2 -0.462 3.384 3.960 -0.191 0.000 0.280 11 G HA3 -0.462 3.384 3.960 -0.191 0.000 0.280 11 G C 0.670 175.147 174.900 -0.705 0.000 1.225 11 G CA 1.108 45.608 45.100 -1.000 0.000 0.966 11 G HN 1.029 nan 8.290 nan 0.000 0.560 12 E N -0.257 119.748 120.200 -0.325 0.000 2.077 12 E HA 0.025 4.260 4.350 -0.191 0.000 0.193 12 E C 2.478 178.968 176.600 -0.182 0.000 0.989 12 E CA 2.079 58.427 56.400 -0.087 0.000 0.800 12 E CB -0.204 29.508 29.700 0.019 0.000 0.746 12 E HN 0.777 nan 8.360 nan 0.000 0.452 13 I N 1.032 121.442 120.570 -0.267 0.000 2.226 13 I HA -0.118 3.938 4.170 -0.191 0.000 0.245 13 I C 2.269 178.135 176.117 -0.419 0.000 1.100 13 I CA 1.447 62.536 61.300 -0.351 0.000 1.374 13 I CB -0.786 36.782 38.000 -0.719 0.000 1.057 13 I HN 0.249 nan 8.210 nan 0.000 0.413 14 A N -0.072 122.419 122.820 -0.548 0.000 1.902 14 A HA -0.205 4.000 4.320 -0.191 0.000 0.217 14 A C 2.244 179.510 177.584 -0.530 0.000 1.181 14 A CA 1.946 53.548 52.037 -0.726 0.000 0.623 14 A CB -1.099 17.098 19.000 -1.340 0.000 0.818 14 A HN 0.486 nan 8.150 nan 0.000 0.443 15 L N -0.390 120.621 121.223 -0.353 0.000 2.093 15 L HA -0.075 4.151 4.340 -0.191 0.000 0.208 15 L C 2.385 179.190 176.870 -0.109 0.000 1.085 15 L CA 2.323 57.088 54.840 -0.126 0.000 0.755 15 L CB -0.591 41.434 42.059 -0.057 0.000 0.904 15 L HN 0.415 nan 8.230 nan 0.000 0.435 16 R N 0.109 120.530 120.500 -0.132 0.000 2.083 16 R HA -0.134 4.091 4.340 -0.191 0.000 0.237 16 R C 2.123 178.358 176.300 -0.108 0.000 1.137 16 R CA 2.230 58.283 56.100 -0.079 0.000 0.951 16 R CB -0.776 29.509 30.300 -0.025 0.000 0.851 16 R HN 0.503 nan 8.270 nan 0.000 0.434 17 I N 0.233 120.679 120.570 -0.208 0.000 2.252 17 I HA -0.226 3.829 4.170 -0.191 0.000 0.245 17 I C 2.342 178.378 176.117 -0.134 0.000 1.102 17 I CA 1.100 62.252 61.300 -0.247 0.000 1.385 17 I CB -0.339 37.388 38.000 -0.455 0.000 1.064 17 I HN 0.224 nan 8.210 nan 0.000 0.414 18 L N 0.980 122.139 121.223 -0.107 0.000 2.012 18 L HA -0.260 3.966 4.340 -0.191 0.000 0.210 18 L C 2.826 179.684 176.870 -0.021 0.000 1.073 18 L CA 1.723 56.543 54.840 -0.033 0.000 0.748 18 L CB -0.300 41.772 42.059 0.021 0.000 0.891 18 L HN 0.098 nan 8.230 nan 0.000 0.431 19 R N -0.286 120.199 120.500 -0.024 0.000 2.091 19 R HA -0.172 4.053 4.340 -0.191 0.000 0.238 19 R C 2.340 178.636 176.300 -0.008 0.000 1.136 19 R CA 1.398 57.492 56.100 -0.009 0.000 0.959 19 R CB -0.680 29.617 30.300 -0.005 0.000 0.856 19 R HN 0.574 nan 8.270 nan 0.000 0.437 20 A N 0.568 123.378 122.820 -0.017 0.000 1.902 20 A HA -0.181 4.025 4.320 -0.191 0.000 0.217 20 A C 2.396 179.977 177.584 -0.005 0.000 1.181 20 A CA 1.453 53.484 52.037 -0.009 0.000 0.623 20 A CB -0.803 18.187 19.000 -0.018 0.000 0.818 20 A HN 0.456 nan 8.150 nan 0.000 0.443 21 C N -0.616 118.678 119.300 -0.010 0.000 2.432 21 C HA -0.079 4.266 4.460 -0.191 0.000 0.277 21 C C 2.716 177.708 174.990 0.003 0.000 1.249 21 C CA 1.298 60.316 59.018 -0.000 0.000 1.725 21 C CB -1.037 26.703 27.740 -0.001 0.000 2.028 21 C HN 0.611 nan 8.230 nan 0.000 0.477 22 K N 0.614 121.015 120.400 0.002 0.000 2.103 22 K HA -0.176 4.030 4.320 -0.191 0.000 0.207 22 K C 1.896 178.498 176.600 0.005 0.000 1.048 22 K CA 1.423 57.712 56.287 0.004 0.000 0.930 22 K CB -0.263 32.239 32.500 0.004 0.000 0.716 22 K HN 0.604 nan 8.250 nan 0.000 0.444 23 E N 0.547 120.750 120.200 0.005 0.000 2.153 23 E HA -0.147 4.088 4.350 -0.191 0.000 0.194 23 E C 1.629 178.232 176.600 0.006 0.000 0.988 23 E CA 0.871 57.275 56.400 0.006 0.000 0.811 23 E CB 0.048 29.752 29.700 0.007 0.000 0.746 23 E HN 0.258 nan 8.360 nan 0.000 0.466 24 L N -0.805 120.421 121.223 0.006 0.000 2.607 24 L HA 0.198 4.424 4.340 -0.191 0.000 0.228 24 L C 1.211 178.085 176.870 0.006 0.000 1.123 24 L CA 0.213 55.056 54.840 0.006 0.000 0.890 24 L CB 0.369 42.431 42.059 0.006 0.000 1.103 24 L HN 0.232 nan 8.230 nan 0.000 0.468 25 G N 1.242 110.045 108.800 0.006 0.000 2.147 25 G HA2 -0.283 3.563 3.960 -0.191 0.000 0.244 25 G HA3 -0.283 3.563 3.960 -0.191 0.000 0.244 25 G C 0.144 175.048 174.900 0.008 0.000 1.005 25 G CA -0.135 44.969 45.100 0.006 0.000 0.713 25 G HN 0.302 nan 8.290 nan 0.000 0.515 26 I N 0.523 121.098 120.570 0.009 0.000 2.371 26 I HA 0.269 4.324 4.170 -0.191 0.000 0.290 26 I C 0.859 176.984 176.117 0.013 0.000 1.028 26 I CA -0.541 60.767 61.300 0.012 0.000 1.345 26 I CB 0.967 38.975 38.000 0.014 0.000 1.407 26 I HN -0.014 nan 8.210 nan 0.000 0.501 27 K N 4.219 124.628 120.400 0.016 0.000 2.326 27 K HA 0.251 4.457 4.320 -0.191 0.000 0.275 27 K C 0.042 176.654 176.600 0.020 0.000 1.018 27 K CA -0.211 56.086 56.287 0.016 0.000 0.962 27 K CB 0.593 33.103 32.500 0.018 0.000 0.953 27 K HN 0.679 nan 8.250 nan 0.000 0.475 28 T N -1.721 112.844 114.554 0.019 0.000 2.855 28 T HA 0.485 4.720 4.350 -0.191 0.000 0.281 28 T C -0.375 174.341 174.700 0.027 0.000 1.007 28 T CA -0.984 61.131 62.100 0.024 0.000 1.009 28 T CB 1.207 70.092 68.868 0.028 0.000 0.983 28 T HN 0.136 nan 8.240 nan 0.000 0.455 29 V N 2.200 122.134 119.914 0.033 0.000 2.350 29 V HA 0.684 4.689 4.120 -0.191 0.000 0.285 29 V C 0.353 176.480 176.094 0.056 0.000 1.014 29 V CA -1.041 61.279 62.300 0.033 0.000 0.831 29 V CB 0.895 32.731 31.823 0.021 0.000 1.000 29 V HN 1.243 nan 8.190 nan 0.000 0.433 30 A N 5.387 128.245 122.820 0.063 0.000 2.260 30 A HA 0.707 4.912 4.320 -0.191 0.000 0.312 30 A C -0.047 177.624 177.584 0.145 0.000 1.321 30 A CA -0.463 51.644 52.037 0.115 0.000 0.928 30 A CB 0.657 19.626 19.000 -0.051 0.000 1.158 30 A HN 1.183 nan 8.150 nan 0.000 0.542 31 V N 2.318 122.311 119.914 0.130 0.000 2.465 31 V HA 0.790 4.796 4.120 -0.191 0.000 0.279 31 V C -0.351 175.814 176.094 0.118 0.000 1.045 31 V CA -0.311 62.006 62.300 0.029 0.000 0.938 31 V CB 0.163 31.960 31.823 -0.043 0.000 0.986 31 V HN 1.103 nan 8.190 nan 0.000 0.467 32 H N 1.470 120.502 119.070 -0.063 0.000 3.016 32 H HA 0.790 5.231 4.556 -0.192 0.000 0.362 32 H C -0.149 175.038 175.328 -0.236 0.000 1.233 32 H CA -0.189 55.831 56.048 -0.047 0.000 1.124 32 H CB 1.120 30.915 29.762 0.056 0.000 1.850 32 H HN 0.888 nan 8.280 nan 0.000 0.549 33 S N 0.448 116.026 115.700 -0.204 0.000 2.624 33 S HA 0.098 4.454 4.470 -0.191 0.000 0.263 33 S C 1.176 175.830 174.600 0.090 0.000 1.287 33 S CA -0.129 57.971 58.200 -0.166 0.000 0.990 33 S CB 0.876 64.062 63.200 -0.024 0.000 0.950 33 S HN 1.018 nan 8.310 nan 0.000 0.561 34 S N 0.498 116.208 115.700 0.018 0.000 2.442 34 S HA -0.023 4.332 4.470 -0.191 0.000 0.236 34 S C 1.671 176.347 174.600 0.127 0.000 1.007 34 S CA 0.489 58.733 58.200 0.073 0.000 0.965 34 S CB -0.900 62.300 63.200 -0.000 0.000 0.773 34 S HN 1.086 nan 8.310 nan 0.000 0.504 35 A N 1.049 123.957 122.820 0.146 0.000 2.178 35 A HA 0.172 4.377 4.320 -0.191 0.000 0.211 35 A C 1.193 178.951 177.584 0.290 0.000 1.157 35 A CA 0.623 52.791 52.037 0.219 0.000 0.780 35 A CB -0.037 19.114 19.000 0.251 0.000 0.828 35 A HN 0.381 nan 8.150 nan 0.000 0.476 36 D N -0.737 119.843 120.400 0.301 0.000 2.463 36 D HA 0.158 4.684 4.640 -0.191 0.000 0.224 36 D C 1.426 177.769 176.300 0.072 0.000 1.174 36 D CA -0.059 54.099 54.000 0.263 0.000 0.829 36 D CB 0.077 41.063 40.800 0.309 0.000 0.993 36 D HN 0.356 nan 8.370 nan 0.000 0.497 37 R N 0.315 120.832 120.500 0.029 0.000 2.120 37 R HA -0.066 4.159 4.340 -0.191 0.000 0.234 37 R C 0.521 176.766 176.300 -0.091 0.000 1.123 37 R CA 0.902 56.898 56.100 -0.173 0.000 0.975 37 R CB 0.171 30.468 30.300 -0.004 0.000 0.866 37 R HN 0.085 nan 8.270 nan 0.000 0.446 38 D N 0.459 120.915 120.400 0.092 0.000 2.328 38 D HA 0.059 4.584 4.640 -0.191 0.000 0.221 38 D C 0.360 176.851 176.300 0.318 0.000 1.072 38 D CA 0.143 54.277 54.000 0.224 0.000 0.850 38 D CB 0.180 41.176 40.800 0.328 0.000 0.922 38 D HN 0.131 nan 8.370 nan 0.000 0.516 39 L N 1.157 122.495 121.223 0.193 0.000 2.514 39 L HA -0.061 4.165 4.340 -0.191 0.000 0.280 39 L C 1.918 178.823 176.870 0.060 0.000 1.223 39 L CA -0.217 54.706 54.840 0.139 0.000 0.864 39 L CB 0.734 42.844 42.059 0.086 0.000 1.118 39 L HN -0.217 nan 8.230 nan 0.000 0.494 40 K N 2.530 122.991 120.400 0.102 0.000 2.044 40 K HA -0.250 3.956 4.320 -0.191 0.000 0.210 40 K C 2.168 178.764 176.600 -0.006 0.000 1.049 40 K CA 2.119 58.431 56.287 0.041 0.000 0.927 40 K CB -0.250 32.293 32.500 0.071 0.000 0.713 40 K HN 0.763 nan 8.250 nan 0.000 0.443 41 H N -0.452 118.585 119.070 -0.055 0.000 2.387 41 H HA -0.043 4.401 4.556 -0.188 0.000 0.299 41 H C 1.773 177.064 175.328 -0.062 0.000 1.090 41 H CA 1.650 57.657 56.048 -0.068 0.000 1.332 41 H CB -0.573 29.132 29.762 -0.095 0.000 1.386 41 H HN 0.051 nan 8.280 nan 0.000 0.516 42 V N 1.970 121.400 119.914 -0.808 0.000 2.343 42 V HA -0.249 3.757 4.120 -0.191 0.000 0.247 42 V C 3.121 179.041 176.094 -0.289 0.000 1.051 42 V CA 1.704 63.645 62.300 -0.599 0.000 1.036 42 V CB -0.638 30.847 31.823 -0.562 0.000 0.654 42 V HN 0.302 nan 8.190 nan 0.000 0.451 43 L N -0.860 120.243 121.223 -0.201 0.000 2.275 43 L HA -0.088 4.138 4.340 -0.191 0.000 0.215 43 L C 2.095 178.905 176.870 -0.099 0.000 1.119 43 L CA 1.138 55.902 54.840 -0.128 0.000 0.790 43 L CB -0.391 41.599 42.059 -0.114 0.000 0.919 43 L HN 0.318 nan 8.230 nan 0.000 0.443 44 L N -0.732 120.435 121.223 -0.093 0.000 2.513 44 L HA 0.241 4.467 4.340 -0.191 0.000 0.222 44 L C 1.397 178.243 176.870 -0.041 0.000 1.096 44 L CA -0.452 54.356 54.840 -0.053 0.000 0.857 44 L CB -0.183 41.860 42.059 -0.027 0.000 1.026 44 L HN 0.090 nan 8.230 nan 0.000 0.469 45 A N 0.245 123.029 122.820 -0.060 0.000 2.406 45 A HA 0.032 4.237 4.320 -0.191 0.000 0.243 45 A C 0.726 178.296 177.584 -0.023 0.000 1.082 45 A CA -0.197 51.820 52.037 -0.033 0.000 0.786 45 A CB 0.236 19.209 19.000 -0.046 0.000 1.029 45 A HN 0.176 nan 8.150 nan 0.000 0.495 46 D N 0.327 120.724 120.400 -0.006 0.000 2.149 46 D HA -0.014 4.511 4.640 -0.191 0.000 0.201 46 D C 0.217 176.517 176.300 -0.000 0.000 0.972 46 D CA 1.348 55.346 54.000 -0.002 0.000 0.835 46 D CB 0.270 41.073 40.800 0.005 0.000 0.966 46 D HN 0.732 nan 8.370 nan 0.000 0.476 47 E N -0.436 119.767 120.200 0.004 0.000 2.340 47 E HA 0.388 4.623 4.350 -0.191 0.000 0.273 47 E C -0.737 175.873 176.600 0.017 0.000 0.891 47 E CA -0.545 55.861 56.400 0.010 0.000 0.757 47 E CB 2.560 32.270 29.700 0.015 0.000 1.231 47 E HN -0.043 nan 8.360 nan 0.000 0.439 48 T N -1.667 112.906 114.554 0.032 0.000 2.876 48 T HA 0.657 4.892 4.350 -0.191 0.000 0.289 48 T C -0.786 173.957 174.700 0.072 0.000 1.014 48 T CA -0.711 61.437 62.100 0.080 0.000 0.986 48 T CB 1.199 70.125 68.868 0.097 0.000 1.021 48 T HN 0.135 nan 8.240 nan 0.000 0.458 49 V N 2.093 122.025 119.914 0.031 0.000 2.525 49 V HA 0.420 4.425 4.120 -0.191 0.000 0.299 49 V C 0.274 176.154 176.094 -0.357 0.000 1.034 49 V CA -1.197 61.046 62.300 -0.094 0.000 0.863 49 V CB 1.361 33.138 31.823 -0.078 0.000 0.999 49 V HN 1.262 nan 8.190 nan 0.000 0.423 50 C N 6.936 125.993 119.300 -0.405 0.000 2.555 50 C HA 0.412 4.758 4.460 -0.191 0.000 0.385 50 C C 1.730 176.503 174.990 -0.362 0.000 1.296 50 C CA -0.320 58.334 59.018 -0.608 0.000 1.757 50 C CB -1.308 26.238 27.740 -0.324 0.000 2.445 50 C HN 0.902 nan 8.230 nan 0.000 0.571 51 I N 4.391 124.725 120.570 -0.393 0.000 3.793 51 I HA 0.499 4.555 4.170 -0.191 0.000 0.315 51 I C 0.851 176.822 176.117 -0.243 0.000 1.275 51 I CA 0.546 61.676 61.300 -0.283 0.000 1.214 51 I CB -0.609 37.219 38.000 -0.287 0.000 1.018 51 I HN 0.791 nan 8.210 nan 0.000 0.439 52 G N 1.517 110.175 108.800 -0.236 0.000 2.369 52 G HA2 0.125 3.971 3.960 -0.191 0.000 0.293 52 G HA3 0.125 3.971 3.960 -0.191 0.000 0.293 52 G C -3.300 171.503 174.900 -0.161 0.000 1.301 52 G CA -0.766 44.229 45.100 -0.174 0.000 0.913 52 G HN -0.032 nan 8.290 nan 0.000 0.540 53 P HA 0.429 nan 4.420 nan 0.000 0.275 53 P C 1.285 178.495 177.300 -0.150 0.000 1.266 53 P CA 0.750 63.776 63.100 -0.124 0.000 0.793 53 P CB 0.704 32.340 31.700 -0.107 0.000 1.074 54 A N 1.147 123.831 122.820 -0.227 0.000 1.915 54 A HA -0.121 4.084 4.320 -0.191 0.000 0.220 54 A C -1.070 176.383 177.584 -0.219 0.000 1.198 54 A CA 1.627 53.447 52.037 -0.363 0.000 0.647 54 A CB -2.775 15.557 19.000 -1.113 0.000 0.825 54 A HN 0.558 nan 8.150 nan 0.000 0.456 55 P HA 0.172 nan 4.420 nan 0.000 0.268 55 P C 0.622 177.989 177.300 0.111 0.000 1.204 55 P CA 0.371 63.464 63.100 -0.012 0.000 0.768 55 P CB 0.881 32.572 31.700 -0.015 0.000 0.842 56 S N 2.002 117.873 115.700 0.284 0.000 2.374 56 S HA -0.158 4.198 4.470 -0.191 0.000 0.227 56 S C 1.897 176.609 174.600 0.187 0.000 1.037 56 S CA 1.277 59.704 58.200 0.379 0.000 1.024 56 S CB -0.799 62.765 63.200 0.606 0.000 0.861 56 S HN 0.430 nan 8.310 nan 0.000 0.456 57 V N 1.703 121.696 119.914 0.132 0.000 2.453 57 V HA -0.183 3.822 4.120 -0.191 0.000 0.252 57 V C 1.761 177.866 176.094 0.018 0.000 1.068 57 V CA 1.689 64.031 62.300 0.070 0.000 1.070 57 V CB -0.330 31.526 31.823 0.055 0.000 0.664 57 V HN 0.335 nan 8.190 nan 0.000 0.461 58 K N -0.192 120.204 120.400 -0.007 0.000 2.361 58 K HA 0.187 4.393 4.320 -0.191 0.000 0.194 58 K C 1.668 178.200 176.600 -0.114 0.000 1.032 58 K CA 1.010 57.265 56.287 -0.053 0.000 1.048 58 K CB 0.577 33.041 32.500 -0.060 0.000 0.842 58 K HN 0.736 nan 8.250 nan 0.000 0.526 59 S N -1.060 114.549 115.700 -0.152 0.000 3.799 59 S HA 0.045 4.401 4.470 -0.191 0.000 0.170 59 S C 1.646 176.003 174.600 -0.405 0.000 0.840 59 S CA -0.280 57.712 58.200 -0.347 0.000 1.025 59 S CB -0.632 62.255 63.200 -0.521 0.000 1.455 59 S HN 0.029 nan 8.310 nan 0.000 0.804 60 Y N 2.229 122.422 120.300 -0.179 0.000 2.483 60 Y HA 0.302 4.739 4.550 -0.189 0.000 0.291 60 Y C 1.849 177.617 175.900 -0.220 0.000 1.143 60 Y CA 0.616 58.496 58.100 -0.366 0.000 1.289 60 Y CB -0.527 37.376 38.460 -0.928 0.000 0.983 60 Y HN 0.234 nan 8.280 nan 0.000 0.556 61 L N -0.517 120.727 121.223 0.035 0.000 2.693 61 L HA 0.132 4.358 4.340 -0.191 0.000 0.235 61 L C 0.520 177.364 176.870 -0.045 0.000 1.127 61 L CA -0.127 54.734 54.840 0.036 0.000 0.914 61 L CB 0.024 42.166 42.059 0.138 0.000 1.193 61 L HN -0.017 nan 8.230 nan 0.000 0.502 62 N N 1.414 120.067 118.700 -0.078 0.000 2.555 62 N HA 0.155 4.781 4.740 -0.191 0.000 0.244 62 N C 1.047 176.519 175.510 -0.063 0.000 1.114 62 N CA 0.131 53.141 53.050 -0.067 0.000 0.963 62 N CB 0.506 38.941 38.487 -0.085 0.000 1.276 62 N HN 0.170 nan 8.380 nan 0.000 0.510 63 I N 4.055 124.611 120.570 -0.023 0.000 2.091 63 I HA -0.224 3.832 4.170 -0.191 0.000 0.239 63 I C -0.672 175.500 176.117 0.092 0.000 1.061 63 I CA 1.169 62.514 61.300 0.074 0.000 1.317 63 I CB -1.111 36.991 38.000 0.171 0.000 1.031 63 I HN 0.394 nan 8.210 nan 0.000 0.401 64 P HA -0.192 nan 4.420 nan 0.000 0.215 64 P C 1.459 178.769 177.300 0.017 0.000 1.153 64 P CA 1.968 65.093 63.100 0.041 0.000 0.853 64 P CB -0.063 31.651 31.700 0.024 0.000 0.788 65 A N -0.953 121.858 122.820 -0.015 0.000 1.933 65 A HA -0.164 4.041 4.320 -0.191 0.000 0.218 65 A C 2.197 179.751 177.584 -0.050 0.000 1.175 65 A CA 1.404 53.413 52.037 -0.047 0.000 0.628 65 A CB -1.570 17.378 19.000 -0.088 0.000 0.814 65 A HN 0.122 nan 8.150 nan 0.000 0.444 66 I N -0.085 120.465 120.570 -0.032 0.000 2.202 66 I HA -0.200 3.856 4.170 -0.191 0.000 0.242 66 I C 2.144 178.250 176.117 -0.018 0.000 1.091 66 I CA 0.729 62.020 61.300 -0.016 0.000 1.368 66 I CB -0.238 37.777 38.000 0.025 0.000 1.058 66 I HN 0.225 nan 8.210 nan 0.000 0.410 67 I N 0.246 120.832 120.570 0.026 0.000 2.163 67 I HA -0.303 3.752 4.170 -0.191 0.000 0.243 67 I C 2.791 178.912 176.117 0.006 0.000 1.085 67 I CA 1.615 62.907 61.300 -0.012 0.000 1.347 67 I CB -1.421 36.630 38.000 0.085 0.000 1.044 67 I HN 0.243 nan 8.210 nan 0.000 0.408 68 S N 0.711 116.425 115.700 0.023 0.000 2.368 68 S HA -0.140 4.215 4.470 -0.191 0.000 0.225 68 S C 2.214 176.821 174.600 0.012 0.000 1.030 68 S CA 1.514 59.731 58.200 0.029 0.000 0.999 68 S CB -0.163 63.044 63.200 0.011 0.000 0.844 68 S HN 0.474 nan 8.310 nan 0.000 0.459 69 A N 1.053 123.858 122.820 -0.025 0.000 1.930 69 A HA 0.279 4.485 4.320 -0.191 0.000 0.217 69 A C 2.429 179.997 177.584 -0.027 0.000 1.175 69 A CA 1.694 53.711 52.037 -0.034 0.000 0.627 69 A CB -1.218 17.745 19.000 -0.060 0.000 0.815 69 A HN 0.762 nan 8.150 nan 0.000 0.443 70 A N -0.193 122.577 122.820 -0.083 0.000 1.930 70 A HA -0.114 4.092 4.320 -0.191 0.000 0.217 70 A C 1.908 179.574 177.584 0.137 0.000 1.175 70 A CA 1.524 53.476 52.037 -0.143 0.000 0.627 70 A CB -0.406 18.183 19.000 -0.686 0.000 0.815 70 A HN 0.624 nan 8.150 nan 0.000 0.443 71 E N -0.703 119.631 120.200 0.224 0.000 2.072 71 E HA -0.122 4.114 4.350 -0.191 0.000 0.191 71 E C 1.766 178.449 176.600 0.138 0.000 0.985 71 E CA 1.061 57.629 56.400 0.279 0.000 0.801 71 E CB -0.214 29.619 29.700 0.222 0.000 0.750 71 E HN 0.575 nan 8.360 nan 0.000 0.452 72 I N 1.090 121.710 120.570 0.084 0.000 2.286 72 I HA -0.222 3.833 4.170 -0.191 0.000 0.248 72 I C 2.502 178.646 176.117 0.046 0.000 1.115 72 I CA 1.509 62.839 61.300 0.049 0.000 1.392 72 I CB -0.098 37.917 38.000 0.025 0.000 1.065 72 I HN 0.178 nan 8.210 nan 0.000 0.418 73 T N -2.600 111.986 114.554 0.052 0.000 3.100 73 T HA 0.242 4.478 4.350 -0.191 0.000 0.253 73 T C 1.540 176.276 174.700 0.061 0.000 1.118 73 T CA 0.339 62.466 62.100 0.045 0.000 1.058 73 T CB -0.080 68.808 68.868 0.032 0.000 0.953 73 T HN 0.478 nan 8.240 nan 0.000 0.515 74 G N 1.384 110.239 108.800 0.091 0.000 2.176 74 G HA2 -0.012 3.834 3.960 -0.191 0.000 0.252 74 G HA3 -0.012 3.834 3.960 -0.191 0.000 0.252 74 G C 0.262 175.234 174.900 0.120 0.000 1.024 74 G CA -0.066 45.090 45.100 0.094 0.000 0.755 74 G HN 1.142 nan 8.290 nan 0.000 0.507 75 A N -0.846 122.074 122.820 0.168 0.000 2.366 75 A HA 0.745 4.950 4.320 -0.191 0.000 0.249 75 A C 1.675 179.435 177.584 0.295 0.000 1.084 75 A CA 0.719 52.858 52.037 0.170 0.000 0.794 75 A CB 0.908 19.968 19.000 0.099 0.000 1.034 75 A HN 1.628 nan 8.150 nan 0.000 0.491 76 V N -2.686 117.362 119.914 0.223 0.000 3.645 76 V HA 0.637 4.643 4.120 -0.191 0.000 0.275 76 V C 0.564 176.829 176.094 0.286 0.000 1.356 76 V CA 0.833 63.273 62.300 0.235 0.000 1.051 76 V CB -0.857 31.022 31.823 0.093 0.000 0.828 76 V HN 1.645 nan 8.190 nan 0.000 0.441 77 A N 0.153 123.090 122.820 0.195 0.000 2.587 77 A HA 0.885 5.090 4.320 -0.191 0.000 0.293 77 A C -1.261 176.328 177.584 0.008 0.000 1.087 77 A CA -0.657 51.440 52.037 0.099 0.000 0.692 77 A CB 1.791 20.814 19.000 0.039 0.000 1.291 77 A HN 0.306 nan 8.150 nan 0.000 0.407 78 I N 1.816 122.364 120.570 -0.036 0.000 2.499 78 I HA 0.303 4.359 4.170 -0.191 0.000 0.288 78 I C -0.928 175.140 176.117 -0.081 0.000 1.048 78 I CA -0.502 60.776 61.300 -0.037 0.000 1.062 78 I CB 1.946 39.931 38.000 -0.024 0.000 1.238 78 I HN 0.720 nan 8.210 nan 0.000 0.426 79 H N 8.590 127.594 119.070 -0.109 0.000 2.556 79 H HA 0.355 4.794 4.556 -0.195 0.000 0.310 79 H C -2.122 173.146 175.328 -0.099 0.000 1.057 79 H CA -2.213 53.737 56.048 -0.162 0.000 1.264 79 H CB 2.142 31.819 29.762 -0.141 0.000 1.404 79 H HN 0.318 nan 8.280 nan 0.000 0.462 80 P HA 0.112 nan 4.420 nan 0.000 0.255 80 P C 0.847 178.234 177.300 0.145 0.000 1.248 80 P CA 0.939 64.153 63.100 0.190 0.000 0.807 80 P CB 0.837 32.717 31.700 0.300 0.000 1.150 81 G N 1.026 109.973 108.800 0.244 0.000 2.583 81 G HA2 -0.255 3.591 3.960 -0.191 0.000 0.292 81 G HA3 -0.255 3.591 3.960 -0.191 0.000 0.292 81 G C -0.602 174.346 174.900 0.080 0.000 1.203 81 G CA 0.459 45.551 45.100 -0.014 0.000 0.987 81 G HN 0.446 nan 8.290 nan 0.000 0.554 82 Y N -0.851 119.498 120.300 0.082 0.000 2.549 82 Y HA 0.701 5.137 4.550 -0.190 0.000 0.339 82 Y C 0.985 176.932 175.900 0.078 0.000 1.053 82 Y CA -0.449 57.696 58.100 0.075 0.000 1.105 82 Y CB 0.957 39.445 38.460 0.046 0.000 1.258 82 Y HN 2.575 nan 8.280 nan 0.000 0.478 83 G N 1.508 110.488 108.800 0.299 0.000 2.601 83 G HA2 -0.252 3.593 3.960 -0.191 0.000 0.252 83 G HA3 -0.252 3.593 3.960 -0.191 0.000 0.252 83 G C 0.113 175.078 174.900 0.108 0.000 1.294 83 G CA 0.399 45.556 45.100 0.095 0.000 0.912 83 G HN 1.262 nan 8.290 nan 0.000 0.574 84 F N -1.718 118.269 119.950 0.062 0.000 2.923 84 F HA -0.321 4.092 4.527 -0.190 0.000 0.242 84 F C 2.310 178.116 175.800 0.010 0.000 1.463 84 F CA 2.524 60.539 58.000 0.024 0.000 1.856 84 F CB -1.225 37.765 39.000 -0.017 0.000 0.517 84 F HN 0.446 nan 8.300 nan 0.000 0.325 85 L N 0.398 121.730 121.223 0.181 0.000 2.700 85 L HA 0.125 4.350 4.340 -0.191 0.000 0.234 85 L C 1.904 178.924 176.870 0.250 0.000 1.156 85 L CA 0.600 55.466 54.840 0.043 0.000 0.946 85 L CB -0.261 41.512 42.059 -0.477 0.000 1.216 85 L HN 0.527 nan 8.230 nan 0.000 0.493 86 S N -0.452 115.411 115.700 0.272 0.000 2.399 86 S HA -0.166 4.190 4.470 -0.191 0.000 0.231 86 S C 1.328 176.130 174.600 0.336 0.000 1.022 86 S CA 0.988 59.390 58.200 0.337 0.000 0.983 86 S CB -0.122 63.224 63.200 0.244 0.000 0.803 86 S HN 0.540 nan 8.310 nan 0.000 0.480 87 E N 1.183 121.521 120.200 0.229 0.000 2.569 87 E HA 0.231 4.467 4.350 -0.191 0.000 0.205 87 E C -0.459 176.222 176.600 0.136 0.000 1.006 87 E CA -0.326 56.177 56.400 0.172 0.000 0.985 87 E CB 0.196 29.968 29.700 0.121 0.000 1.060 87 E HN 0.361 nan 8.360 nan 0.000 0.460 88 N N 1.179 119.978 118.700 0.164 0.000 2.500 88 N HA 0.123 4.748 4.740 -0.191 0.000 0.236 88 N C 0.627 176.188 175.510 0.085 0.000 1.022 88 N CA 0.008 53.135 53.050 0.128 0.000 0.935 88 N CB 1.190 39.763 38.487 0.144 0.000 1.147 88 N HN 0.087 nan 8.380 nan 0.000 0.512 89 A N 4.323 127.159 122.820 0.026 0.000 1.978 89 A HA -0.202 4.003 4.320 -0.191 0.000 0.220 89 A C 1.810 179.352 177.584 -0.069 0.000 1.170 89 A CA 1.281 53.290 52.037 -0.047 0.000 0.636 89 A CB -0.217 18.769 19.000 -0.022 0.000 0.810 89 A HN 0.685 nan 8.150 nan 0.000 0.448 90 N N -1.185 117.515 118.700 0.000 0.000 2.244 90 N HA -0.100 4.526 4.740 -0.191 0.000 0.183 90 N C 1.408 176.935 175.510 0.027 0.000 1.016 90 N CA 1.350 54.406 53.050 0.011 0.000 0.866 90 N CB -0.583 37.931 38.487 0.046 0.000 0.980 90 N HN 0.656 nan 8.380 nan 0.000 0.430 91 F N 1.545 121.435 119.950 -0.099 0.000 2.113 91 F HA -0.066 4.343 4.527 -0.197 0.000 0.297 91 F C 2.206 177.855 175.800 -0.252 0.000 1.103 91 F CA 1.213 59.153 58.000 -0.100 0.000 1.248 91 F CB -0.098 38.890 39.000 -0.020 0.000 0.999 91 F HN 0.022 nan 8.300 nan 0.000 0.475 92 A N 0.095 122.530 122.820 -0.641 0.000 1.883 92 A HA -0.291 3.915 4.320 -0.191 0.000 0.217 92 A C 2.146 179.350 177.584 -0.634 0.000 1.186 92 A CA 2.056 53.334 52.037 -1.265 0.000 0.624 92 A CB -1.106 17.078 19.000 -1.359 0.000 0.822 92 A HN 0.608 nan 8.150 nan 0.000 0.444 93 E N -0.818 119.167 120.200 -0.358 0.000 2.077 93 E HA -0.260 3.975 4.350 -0.191 0.000 0.193 93 E C 2.238 178.743 176.600 -0.158 0.000 0.989 93 E CA 1.352 57.631 56.400 -0.200 0.000 0.800 93 E CB -0.163 29.463 29.700 -0.123 0.000 0.746 93 E HN 0.758 nan 8.360 nan 0.000 0.452 94 Q N -0.056 119.652 119.800 -0.154 0.000 2.084 94 Q HA -0.143 4.083 4.340 -0.191 0.000 0.202 94 Q C 2.228 178.170 176.000 -0.097 0.000 0.978 94 Q CA 1.512 57.261 55.803 -0.090 0.000 0.844 94 Q CB 0.159 28.880 28.738 -0.029 0.000 0.898 94 Q HN 0.216 nan 8.270 nan 0.000 0.426 95 V N 1.296 121.061 119.914 -0.248 0.000 2.287 95 V HA -0.299 3.707 4.120 -0.191 0.000 0.248 95 V C 2.020 178.146 176.094 0.053 0.000 1.053 95 V CA 2.252 64.468 62.300 -0.139 0.000 1.027 95 V CB -0.521 31.105 31.823 -0.328 0.000 0.646 95 V HN 0.424 nan 8.190 nan 0.000 0.447 96 E N -0.027 120.151 120.200 -0.038 0.000 2.047 96 E HA -0.202 4.033 4.350 -0.191 0.000 0.191 96 E C 2.579 179.164 176.600 -0.024 0.000 0.987 96 E CA 1.467 57.859 56.400 -0.014 0.000 0.799 96 E CB -0.286 29.387 29.700 -0.046 0.000 0.752 96 E HN 0.630 nan 8.360 nan 0.000 0.449 97 R N 1.008 121.487 120.500 -0.035 0.000 2.152 97 R HA -0.034 4.191 4.340 -0.191 0.000 0.232 97 R C 2.105 178.389 176.300 -0.027 0.000 1.117 97 R CA 1.609 57.690 56.100 -0.032 0.000 0.981 97 R CB -1.224 29.058 30.300 -0.030 0.000 0.870 97 R HN -0.001 nan 8.270 nan 0.000 0.451 98 S N -1.003 114.702 115.700 0.008 0.000 2.607 98 S HA 0.300 4.656 4.470 -0.191 0.000 0.224 98 S C 1.626 176.106 174.600 -0.200 0.000 0.969 98 S CA 0.641 58.843 58.200 0.003 0.000 0.927 98 S CB 0.243 63.567 63.200 0.207 0.000 0.772 98 S HN 1.231 nan 8.310 nan 0.000 0.533 99 G N 0.590 109.291 108.800 -0.165 0.000 2.175 99 G HA2 -0.242 3.604 3.960 -0.191 0.000 0.244 99 G HA3 -0.242 3.604 3.960 -0.191 0.000 0.244 99 G C 0.007 174.729 174.900 -0.297 0.000 0.982 99 G CA -0.284 44.668 45.100 -0.247 0.000 0.641 99 G HN 0.432 nan 8.290 nan 0.000 0.527 100 F N 0.204 120.137 119.950 -0.030 0.000 2.370 100 F HA 0.694 5.106 4.527 -0.191 0.000 0.319 100 F C 1.244 177.033 175.800 -0.017 0.000 1.129 100 F CA -1.031 56.956 58.000 -0.022 0.000 1.109 100 F CB 0.723 39.710 39.000 -0.022 0.000 1.262 100 F HN -0.066 nan 8.300 nan 0.000 0.534 101 I N 1.933 122.622 120.570 0.198 0.000 2.342 101 I HA 0.102 4.158 4.170 -0.191 0.000 0.291 101 I C -0.650 175.529 176.117 0.103 0.000 1.010 101 I CA -0.331 61.031 61.300 0.103 0.000 1.308 101 I CB 0.704 38.730 38.000 0.045 0.000 1.400 101 I HN 0.404 nan 8.210 nan 0.000 0.488 102 F N 7.791 127.703 119.950 -0.063 0.000 2.404 102 F HA 0.426 4.832 4.527 -0.202 0.000 0.358 102 F C 0.259 175.986 175.800 -0.123 0.000 1.120 102 F CA -0.543 57.388 58.000 -0.115 0.000 1.144 102 F CB 0.562 39.473 39.000 -0.148 0.000 1.133 102 F HN 0.278 nan 8.300 nan 0.000 0.495 103 I N 7.343 127.485 120.570 -0.714 0.000 2.270 103 I HA 0.383 4.439 4.170 -0.191 0.000 0.300 103 I C 0.623 176.204 176.117 -0.893 0.000 1.186 103 I CA 0.387 61.284 61.300 -0.671 0.000 1.431 103 I CB -0.930 36.681 38.000 -0.649 0.000 1.485 103 I HN 0.786 nan 8.210 nan 0.000 0.650 104 G N 6.265 114.727 108.800 -0.564 0.000 2.325 104 G HA2 0.340 4.186 3.960 -0.191 0.000 0.295 104 G HA3 0.340 4.186 3.960 -0.191 0.000 0.295 104 G C -3.286 171.597 174.900 -0.028 0.000 1.274 104 G CA -0.678 44.253 45.100 -0.282 0.000 0.857 104 G HN 0.124 nan 8.290 nan 0.000 0.499 105 P HA 0.342 nan 4.420 nan 0.000 0.279 105 P C -0.637 176.665 177.300 0.003 0.000 1.282 105 P CA -0.457 62.539 63.100 -0.173 0.000 0.788 105 P CB 0.598 32.080 31.700 -0.363 0.000 1.139 106 K N -0.146 120.212 120.400 -0.070 0.000 2.355 106 K HA 0.183 4.389 4.320 -0.191 0.000 0.270 106 K C 1.514 178.075 176.600 -0.065 0.000 1.003 106 K CA 0.042 56.297 56.287 -0.052 0.000 0.957 106 K CB 0.032 32.501 32.500 -0.051 0.000 0.939 106 K HN 0.473 nan 8.250 nan 0.000 0.482 107 A N 3.356 126.109 122.820 -0.113 0.000 1.948 107 A HA -0.232 3.973 4.320 -0.191 0.000 0.220 107 A C 1.850 179.399 177.584 -0.058 0.000 1.177 107 A CA 1.892 53.854 52.037 -0.125 0.000 0.636 107 A CB -0.351 18.558 19.000 -0.152 0.000 0.815 107 A HN 0.814 nan 8.150 nan 0.000 0.449 108 E N -0.568 119.607 120.200 -0.040 0.000 2.110 108 E HA -0.108 4.127 4.350 -0.191 0.000 0.193 108 E C 2.059 178.661 176.600 0.004 0.000 0.988 108 E CA 1.794 58.184 56.400 -0.017 0.000 0.804 108 E CB -0.492 29.199 29.700 -0.015 0.000 0.745 108 E HN 0.637 nan 8.360 nan 0.000 0.458 109 T N 0.693 115.254 114.554 0.012 0.000 2.857 109 T HA -0.034 4.201 4.350 -0.191 0.000 0.266 109 T C 1.913 176.658 174.700 0.074 0.000 1.048 109 T CA 0.783 62.918 62.100 0.057 0.000 1.139 109 T CB -0.161 68.748 68.868 0.068 0.000 0.874 109 T HN 0.102 nan 8.240 nan 0.000 0.455 110 I N 0.794 121.395 120.570 0.051 0.000 2.179 110 I HA -0.168 3.887 4.170 -0.191 0.000 0.242 110 I C 2.851 178.992 176.117 0.039 0.000 1.088 110 I CA 1.333 62.668 61.300 0.059 0.000 1.357 110 I CB -0.367 37.657 38.000 0.040 0.000 1.051 110 I HN 0.127 nan 8.210 nan 0.000 0.409 111 R N 0.331 120.843 120.500 0.019 0.000 2.073 111 R HA -0.182 4.044 4.340 -0.191 0.000 0.234 111 R C 2.313 178.623 176.300 0.016 0.000 1.134 111 R CA 1.310 57.418 56.100 0.014 0.000 0.952 111 R CB -0.484 29.818 30.300 0.004 0.000 0.850 111 R HN 0.208 nan 8.270 nan 0.000 0.433 112 L N 0.431 121.666 121.223 0.021 0.000 1.989 112 L HA -0.187 4.039 4.340 -0.191 0.000 0.211 112 L C 1.994 178.878 176.870 0.025 0.000 1.071 112 L CA 1.890 56.742 54.840 0.020 0.000 0.749 112 L CB -0.227 41.848 42.059 0.026 0.000 0.890 112 L HN 0.144 nan 8.230 nan 0.000 0.431 113 M N -0.860 118.766 119.600 0.043 0.000 2.419 113 M HA 0.085 4.451 4.480 -0.191 0.000 0.264 113 M C 2.229 178.551 176.300 0.037 0.000 1.082 113 M CA 1.137 56.467 55.300 0.051 0.000 1.119 113 M CB -2.078 30.553 32.600 0.053 0.000 1.398 113 M HN 0.393 nan 8.290 nan 0.000 0.453 114 G N 0.039 108.854 108.800 0.026 0.000 2.408 114 G HA2 -0.172 3.673 3.960 -0.191 0.000 0.217 114 G HA3 -0.172 3.673 3.960 -0.191 0.000 0.217 114 G C 0.243 175.137 174.900 -0.011 0.000 1.150 114 G CA 0.282 45.387 45.100 0.009 0.000 0.776 114 G HN 0.469 nan 8.290 nan 0.000 0.542 115 D N -0.165 120.231 120.400 -0.006 0.000 2.365 115 D HA 0.260 4.786 4.640 -0.191 0.000 0.237 115 D C 1.584 177.866 176.300 -0.030 0.000 1.190 115 D CA -0.447 53.542 54.000 -0.018 0.000 0.867 115 D CB 0.670 41.462 40.800 -0.012 0.000 1.050 115 D HN -0.148 nan 8.370 nan 0.000 0.491 116 K N 2.665 123.042 120.400 -0.037 0.000 2.152 116 K HA -0.094 4.112 4.320 -0.191 0.000 0.206 116 K C 1.704 178.158 176.600 -0.244 0.000 1.048 116 K CA 0.621 56.867 56.287 -0.068 0.000 0.933 116 K CB -0.469 32.058 32.500 0.044 0.000 0.721 116 K HN 0.353 nan 8.250 nan 0.000 0.447 117 V N 2.080 121.820 119.914 -0.291 0.000 2.261 117 V HA -0.245 3.760 4.120 -0.191 0.000 0.246 117 V C 2.521 178.509 176.094 -0.176 0.000 1.047 117 V CA 2.317 64.416 62.300 -0.335 0.000 1.015 117 V CB -0.725 30.977 31.823 -0.201 0.000 0.642 117 V HN 0.419 nan 8.190 nan 0.000 0.446 118 S N 0.801 116.443 115.700 -0.098 0.000 2.423 118 S HA -0.083 4.272 4.470 -0.191 0.000 0.231 118 S C 2.073 176.642 174.600 -0.052 0.000 1.014 118 S CA 1.146 59.310 58.200 -0.060 0.000 0.965 118 S CB -0.498 62.681 63.200 -0.035 0.000 0.785 118 S HN 0.563 nan 8.310 nan 0.000 0.495 119 A N 2.214 125.014 122.820 -0.034 0.000 1.877 119 A HA 0.069 4.274 4.320 -0.191 0.000 0.216 119 A C 2.194 179.748 177.584 -0.050 0.000 1.186 119 A CA 1.467 53.506 52.037 0.003 0.000 0.620 119 A CB -0.824 18.240 19.000 0.107 0.000 0.822 119 A HN 0.545 nan 8.150 nan 0.000 0.443 120 I N -0.261 120.301 120.570 -0.013 0.000 2.252 120 I HA -0.254 3.801 4.170 -0.191 0.000 0.245 120 I C 2.967 179.032 176.117 -0.086 0.000 1.102 120 I CA 0.994 62.282 61.300 -0.020 0.000 1.385 120 I CB -0.324 37.679 38.000 0.005 0.000 1.064 120 I HN 0.349 nan 8.210 nan 0.000 0.414 121 A N 0.794 123.566 122.820 -0.079 0.000 1.883 121 A HA -0.205 4.001 4.320 -0.191 0.000 0.217 121 A C 2.549 180.087 177.584 -0.077 0.000 1.186 121 A CA 2.012 54.009 52.037 -0.066 0.000 0.624 121 A CB -0.944 18.022 19.000 -0.056 0.000 0.822 121 A HN 0.430 nan 8.150 nan 0.000 0.444 122 A N -0.976 121.792 122.820 -0.087 0.000 1.902 122 A HA -0.127 4.078 4.320 -0.191 0.000 0.217 122 A C 2.186 179.687 177.584 -0.139 0.000 1.181 122 A CA 2.023 54.006 52.037 -0.089 0.000 0.623 122 A CB -0.465 18.495 19.000 -0.068 0.000 0.818 122 A HN 0.443 nan 8.150 nan 0.000 0.443 123 M N -0.295 119.161 119.600 -0.239 0.000 2.132 123 M HA -0.075 4.291 4.480 -0.191 0.000 0.263 123 M C 1.952 178.127 176.300 -0.208 0.000 1.065 123 M CA 1.453 56.547 55.300 -0.343 0.000 1.122 123 M CB -1.166 30.969 32.600 -0.775 0.000 1.365 123 M HN 0.396 nan 8.290 nan 0.000 0.411 124 K N 0.240 120.559 120.400 -0.136 0.000 2.026 124 K HA -0.185 4.021 4.320 -0.191 0.000 0.208 124 K C 2.148 178.708 176.600 -0.066 0.000 1.048 124 K CA 1.306 57.552 56.287 -0.068 0.000 0.929 124 K CB -0.196 32.283 32.500 -0.034 0.000 0.713 124 K HN 0.249 nan 8.250 nan 0.000 0.439 125 K N 0.695 121.053 120.400 -0.070 0.000 2.063 125 K HA -0.136 4.069 4.320 -0.191 0.000 0.208 125 K C 2.018 178.576 176.600 -0.069 0.000 1.048 125 K CA 1.346 57.599 56.287 -0.058 0.000 0.928 125 K CB -0.101 32.369 32.500 -0.051 0.000 0.713 125 K HN 0.135 nan 8.250 nan 0.000 0.442 126 A N -0.127 122.637 122.820 -0.093 0.000 2.067 126 A HA 0.049 4.255 4.320 -0.191 0.000 0.219 126 A C 1.415 178.926 177.584 -0.122 0.000 1.158 126 A CA 1.440 53.413 52.037 -0.106 0.000 0.661 126 A CB -0.473 18.449 19.000 -0.131 0.000 0.801 126 A HN 0.601 nan 8.150 nan 0.000 0.452 127 G N -2.272 106.459 108.800 -0.116 0.000 2.138 127 G HA2 -0.118 3.728 3.960 -0.191 0.000 0.193 127 G HA3 -0.118 3.728 3.960 -0.191 0.000 0.193 127 G C -0.031 174.789 174.900 -0.133 0.000 0.998 127 G CA -0.051 44.981 45.100 -0.112 0.000 0.668 127 G HN 0.782 nan 8.290 nan 0.000 0.516 128 V N 2.965 122.795 119.914 -0.139 0.000 2.406 128 V HA 0.433 4.439 4.120 -0.191 0.000 0.272 128 V C -1.292 174.811 176.094 0.015 0.000 1.043 128 V CA -1.472 60.764 62.300 -0.106 0.000 0.915 128 V CB 1.400 33.098 31.823 -0.208 0.000 0.988 128 V HN 0.258 nan 8.190 nan 0.000 0.466 129 P HA 0.164 nan 4.420 nan 0.000 0.267 129 P C -0.499 176.979 177.300 0.296 0.000 1.209 129 P CA -0.011 63.182 63.100 0.155 0.000 0.763 129 P CB 0.597 32.361 31.700 0.107 0.000 0.816 130 C N 2.687 122.156 119.300 0.281 0.000 2.505 130 C HA 0.429 4.775 4.460 -0.191 0.000 0.358 130 C C 0.521 175.762 174.990 0.419 0.000 1.226 130 C CA -0.651 58.590 59.018 0.371 0.000 1.900 130 C CB 1.770 29.673 27.740 0.271 0.000 2.306 130 C HN 0.360 nan 8.230 nan 0.000 0.512 131 V N 3.027 123.158 119.914 0.362 0.000 2.508 131 V HA 0.175 4.181 4.120 -0.191 0.000 0.281 131 V C -2.056 174.136 176.094 0.163 0.000 1.041 131 V CA -0.764 61.673 62.300 0.228 0.000 1.016 131 V CB 0.071 31.954 31.823 0.100 0.000 0.984 131 V HN 0.768 nan 8.190 nan 0.000 0.478 132 P HA 0.358 nan 4.420 nan 0.000 0.264 132 P C 0.330 177.669 177.300 0.066 0.000 1.193 132 P CA 0.643 63.795 63.100 0.086 0.000 0.763 132 P CB 0.607 32.341 31.700 0.057 0.000 0.810 133 G N 0.421 109.268 108.800 0.078 0.000 2.650 133 G HA2 0.313 4.159 3.960 -0.191 0.000 0.310 133 G HA3 0.313 4.159 3.960 -0.191 0.000 0.310 133 G C 0.783 175.730 174.900 0.079 0.000 1.270 133 G CA 0.023 45.174 45.100 0.086 0.000 0.810 133 G HN 0.317 nan 8.290 nan 0.000 0.493 134 S N -0.467 115.294 115.700 0.103 0.000 2.419 134 S HA -0.059 4.297 4.470 -0.191 0.000 0.235 134 S C 0.831 175.469 174.600 0.064 0.000 1.019 134 S CA 1.714 59.964 58.200 0.083 0.000 0.982 134 S CB -0.284 62.982 63.200 0.110 0.000 0.789 134 S HN 0.738 nan 8.310 nan 0.000 0.490 135 D N 1.355 121.791 120.400 0.061 0.000 2.751 135 D HA -0.044 4.482 4.640 -0.191 0.000 0.233 135 D C 0.347 176.648 176.300 0.002 0.000 1.149 135 D CA 1.535 55.548 54.000 0.021 0.000 0.682 135 D CB -1.609 39.206 40.800 0.025 0.000 1.068 135 D HN 0.932 nan 8.370 nan 0.000 0.429 136 G N -1.533 107.270 108.800 0.005 0.000 2.321 136 G HA2 0.397 4.243 3.960 -0.191 0.000 0.298 136 G HA3 0.397 4.243 3.960 -0.191 0.000 0.298 136 G C -3.158 171.768 174.900 0.042 0.000 1.385 136 G CA -0.762 44.340 45.100 0.003 0.000 0.856 136 G HN -0.022 nan 8.290 nan 0.000 0.584 137 P HA 0.442 nan 4.420 nan 0.000 0.272 137 P C -0.315 177.028 177.300 0.072 0.000 1.240 137 P CA -0.250 62.894 63.100 0.074 0.000 0.791 137 P CB 0.970 32.702 31.700 0.053 0.000 0.978 138 L N 0.757 122.028 121.223 0.080 0.000 2.307 138 L HA 0.547 4.772 4.340 -0.191 0.000 0.282 138 L C 1.326 178.222 176.870 0.045 0.000 1.051 138 L CA -0.434 54.441 54.840 0.059 0.000 0.804 138 L CB 1.305 43.397 42.059 0.055 0.000 1.197 138 L HN 0.486 nan 8.230 nan 0.000 0.431 139 G N 0.644 109.466 108.800 0.036 0.000 2.583 139 G HA2 0.191 4.037 3.960 -0.191 0.000 0.280 139 G HA3 0.191 4.037 3.960 -0.191 0.000 0.280 139 G C -0.170 174.746 174.900 0.026 0.000 1.376 139 G CA -0.265 44.853 45.100 0.030 0.000 1.043 139 G HN 0.659 nan 8.290 nan 0.000 0.538 140 D N -1.137 119.277 120.400 0.023 0.000 2.348 140 D HA 0.069 4.595 4.640 -0.191 0.000 0.211 140 D C 0.164 176.476 176.300 0.019 0.000 0.998 140 D CA 0.162 54.174 54.000 0.020 0.000 0.873 140 D CB 0.306 41.117 40.800 0.018 0.000 0.925 140 D HN 0.299 nan 8.370 nan 0.000 0.524 141 D N 0.089 120.501 120.400 0.020 0.000 2.344 141 D HA 0.121 4.647 4.640 -0.191 0.000 0.253 141 D C 1.292 177.605 176.300 0.021 0.000 1.255 141 D CA -0.011 54.000 54.000 0.019 0.000 0.894 141 D CB 0.587 41.397 40.800 0.018 0.000 1.067 141 D HN 0.026 nan 8.370 nan 0.000 0.492 142 M N 2.530 122.143 119.600 0.021 0.000 2.296 142 M HA -0.040 4.326 4.480 -0.191 0.000 0.265 142 M C 1.888 178.204 176.300 0.027 0.000 1.064 142 M CA 2.597 57.911 55.300 0.024 0.000 1.109 142 M CB -1.689 30.925 32.600 0.023 0.000 1.396 142 M HN 0.609 nan 8.290 nan 0.000 0.430 143 D N 0.476 120.890 120.400 0.024 0.000 2.144 143 D HA 0.033 4.559 4.640 -0.191 0.000 0.200 143 D C 2.271 178.586 176.300 0.025 0.000 0.978 143 D CA 2.975 56.989 54.000 0.024 0.000 0.833 143 D CB -0.746 40.066 40.800 0.020 0.000 0.961 143 D HN 0.818 nan 8.370 nan 0.000 0.470 144 K N 0.609 121.023 120.400 0.023 0.000 2.103 144 K HA -0.053 4.153 4.320 -0.191 0.000 0.204 144 K C 2.094 178.708 176.600 0.022 0.000 1.052 144 K CA 1.342 57.642 56.287 0.022 0.000 0.945 144 K CB -0.829 31.684 32.500 0.021 0.000 0.722 144 K HN 0.408 nan 8.250 nan 0.000 0.443 145 N N 0.206 118.921 118.700 0.024 0.000 2.188 145 N HA -0.109 4.516 4.740 -0.191 0.000 0.184 145 N C 2.328 177.852 175.510 0.023 0.000 1.018 145 N CA 1.973 55.036 53.050 0.021 0.000 0.858 145 N CB -0.414 38.087 38.487 0.024 0.000 0.989 145 N HN 0.601 nan 8.380 nan 0.000 0.426 146 R N 0.963 121.487 120.500 0.039 0.000 2.090 146 R HA 0.264 4.490 4.340 -0.191 0.000 0.228 146 R C 2.255 178.588 176.300 0.055 0.000 1.110 146 R CA 1.464 57.602 56.100 0.063 0.000 0.973 146 R CB -1.419 28.922 30.300 0.067 0.000 0.869 146 R HN 0.348 nan 8.270 nan 0.000 0.440 147 A N 0.786 123.628 122.820 0.038 0.000 1.969 147 A HA 0.201 4.406 4.320 -0.191 0.000 0.218 147 A C 2.756 180.351 177.584 0.018 0.000 1.169 147 A CA 2.175 54.231 52.037 0.031 0.000 0.635 147 A CB -0.814 18.202 19.000 0.026 0.000 0.810 147 A HN 1.006 nan 8.150 nan 0.000 0.445 148 I N -0.976 119.598 120.570 0.007 0.000 2.286 148 I HA 0.183 4.238 4.170 -0.191 0.000 0.245 148 I C 2.812 178.901 176.117 -0.048 0.000 1.104 148 I CA 2.134 63.429 61.300 -0.008 0.000 1.397 148 I CB -1.864 36.136 38.000 -0.001 0.000 1.072 148 I HN 0.537 nan 8.210 nan 0.000 0.417 149 A N 0.640 123.411 122.820 -0.083 0.000 1.940 149 A HA -0.107 4.099 4.320 -0.191 0.000 0.219 149 A C 2.578 180.033 177.584 -0.215 0.000 1.176 149 A CA 2.880 54.767 52.037 -0.249 0.000 0.631 149 A CB -0.977 17.853 19.000 -0.284 0.000 0.814 149 A HN 0.950 nan 8.150 nan 0.000 0.446 150 K N -0.209 120.184 120.400 -0.012 0.000 2.228 150 K HA 0.059 4.265 4.320 -0.191 0.000 0.202 150 K C 2.133 178.749 176.600 0.025 0.000 1.051 150 K CA 1.120 57.446 56.287 0.065 0.000 0.960 150 K CB -0.554 32.002 32.500 0.094 0.000 0.743 150 K HN 0.462 nan 8.250 nan 0.000 0.458 151 R N 0.362 120.863 120.500 0.002 0.000 2.075 151 R HA 0.006 4.231 4.340 -0.191 0.000 0.232 151 R C 2.143 178.441 176.300 -0.003 0.000 1.126 151 R CA 1.688 57.791 56.100 0.006 0.000 0.963 151 R CB -0.497 29.807 30.300 0.006 0.000 0.858 151 R HN 0.538 nan 8.270 nan 0.000 0.435 152 I N -0.775 119.776 120.570 -0.031 0.000 2.130 152 I HA 0.000 4.056 4.170 -0.191 0.000 0.234 152 I C 0.927 177.027 176.117 -0.028 0.000 1.067 152 I CA 1.243 62.522 61.300 -0.034 0.000 1.339 152 I CB -0.294 37.669 38.000 -0.062 0.000 1.073 152 I HN 0.351 nan 8.210 nan 0.000 0.405 153 G N -0.149 108.620 108.800 -0.051 0.000 2.789 153 G HA2 -0.038 3.808 3.960 -0.191 0.000 0.353 153 G HA3 -0.038 3.808 3.960 -0.191 0.000 0.353 153 G C -0.864 174.042 174.900 0.010 0.000 1.220 153 G CA -0.956 44.147 45.100 0.005 0.000 1.204 153 G HN 0.059 nan 8.290 nan 0.000 0.574 154 Y N 1.707 122.021 120.300 0.023 0.000 2.702 154 Y HA 0.293 4.729 4.550 -0.189 0.000 0.336 154 Y C -0.834 175.090 175.900 0.040 0.000 1.235 154 Y CA 0.010 58.125 58.100 0.025 0.000 1.492 154 Y CB 0.549 39.016 38.460 0.011 0.000 1.308 154 Y HN 0.474 nan 8.280 nan 0.000 0.589 155 P HA 0.232 nan 4.420 nan 0.000 0.274 155 P C -1.178 176.190 177.300 0.113 0.000 1.237 155 P CA -0.393 62.868 63.100 0.269 0.000 0.793 155 P CB 0.809 32.594 31.700 0.142 0.000 0.977 156 V N -0.962 118.956 119.914 0.006 0.000 3.113 156 V HA 0.698 4.704 4.120 -0.191 0.000 0.316 156 V C -0.543 175.544 176.094 -0.012 0.000 1.125 156 V CA -1.057 61.201 62.300 -0.071 0.000 1.026 156 V CB 2.019 33.681 31.823 -0.268 0.000 1.080 156 V HN 0.513 nan 8.190 nan 0.000 0.444 157 I N 1.607 122.167 120.570 -0.017 0.000 2.582 157 I HA 0.552 4.608 4.170 -0.191 0.000 0.292 157 I C -1.339 174.713 176.117 -0.108 0.000 1.066 157 I CA -0.908 60.373 61.300 -0.031 0.000 1.053 157 I CB 1.820 39.846 38.000 0.044 0.000 1.241 157 I HN 0.569 nan 8.210 nan 0.000 0.421 158 I N 7.232 127.735 120.570 -0.111 0.000 2.297 158 I HA 0.362 4.418 4.170 -0.191 0.000 0.291 158 I C -0.264 175.728 176.117 -0.208 0.000 1.033 158 I CA -0.417 60.795 61.300 -0.147 0.000 1.253 158 I CB 0.568 38.524 38.000 -0.074 0.000 1.396 158 I HN 0.493 nan 8.210 nan 0.000 0.476 159 K N 4.429 124.581 120.400 -0.413 0.000 2.270 159 K HA 0.725 4.931 4.320 -0.191 0.000 0.255 159 K C -0.302 176.101 176.600 -0.329 0.000 0.936 159 K CA -0.705 55.297 56.287 -0.475 0.000 0.809 159 K CB 2.522 34.529 32.500 -0.822 0.000 1.131 159 K HN 0.664 nan 8.250 nan 0.000 0.427 160 A N 1.531 124.291 122.820 -0.100 0.000 2.454 160 A HA 0.062 4.268 4.320 -0.191 0.000 0.260 160 A C 1.255 178.876 177.584 0.062 0.000 1.106 160 A CA -0.100 51.950 52.037 0.022 0.000 0.780 160 A CB 0.726 19.781 19.000 0.093 0.000 1.044 160 A HN 0.806 nan 8.150 nan 0.000 0.498 161 S N 2.323 118.120 115.700 0.162 0.000 2.399 161 S HA -0.081 4.274 4.470 -0.191 0.000 0.231 161 S C 1.687 176.283 174.600 -0.007 0.000 1.022 161 S CA 1.940 60.235 58.200 0.158 0.000 0.983 161 S CB -0.221 63.051 63.200 0.120 0.000 0.803 161 S HN 1.055 nan 8.310 nan 0.000 0.480 162 G N -0.127 108.616 108.800 -0.095 0.000 3.042 162 G HA2 0.445 4.291 3.960 -0.191 0.000 0.212 162 G HA3 0.445 4.291 3.960 -0.191 0.000 0.212 162 G C 0.502 174.936 174.900 -0.776 0.000 1.166 162 G CA 0.232 45.189 45.100 -0.237 0.000 0.767 162 G HN 0.594 nan 8.290 nan 0.000 0.546 163 G N -1.064 107.240 108.800 -0.826 0.000 2.557 163 G HA2 0.624 4.469 3.960 -0.191 0.000 0.292 163 G HA3 0.624 4.469 3.960 -0.191 0.000 0.292 163 G C -0.057 174.573 174.900 -0.450 0.000 1.237 163 G CA -0.032 44.435 45.100 -1.056 0.000 0.978 163 G HN 0.863 nan 8.290 nan 0.000 0.498 164 G N -3.155 105.478 108.800 -0.280 0.000 2.355 164 G HA2 0.615 4.461 3.960 -0.191 0.000 0.296 164 G HA3 0.615 4.461 3.960 -0.191 0.000 0.296 164 G C 0.344 175.201 174.900 -0.071 0.000 1.507 164 G CA 0.644 45.663 45.100 -0.135 0.000 0.823 164 G HN 2.138 nan 8.290 nan 0.000 0.569 165 G N 0.067 108.834 108.800 -0.055 0.000 2.620 165 G HA2 0.174 4.020 3.960 -0.191 0.000 0.315 165 G HA3 0.174 4.020 3.960 -0.191 0.000 0.315 165 G C 1.264 176.132 174.900 -0.054 0.000 1.179 165 G CA 1.468 46.550 45.100 -0.030 0.000 0.971 165 G HN 2.283 nan 8.290 nan 0.000 0.544 166 G N 0.184 108.972 108.800 -0.020 0.000 3.805 166 G HA2 0.533 4.378 3.960 -0.191 0.000 0.290 166 G HA3 0.533 4.378 3.960 -0.191 0.000 0.290 166 G C 0.385 175.282 174.900 -0.005 0.000 1.077 166 G CA 0.817 45.884 45.100 -0.055 0.000 0.852 166 G HN 0.595 nan 8.290 nan 0.000 0.531 167 R N -0.239 120.277 120.500 0.027 0.000 2.628 167 R HA 0.521 4.746 4.340 -0.191 0.000 0.288 167 R C 0.416 176.822 176.300 0.177 0.000 0.980 167 R CA 0.111 56.296 56.100 0.140 0.000 0.891 167 R CB 1.453 31.908 30.300 0.259 0.000 1.188 167 R HN 0.368 nan 8.270 nan 0.000 0.450 168 G N 3.284 112.207 108.800 0.205 0.000 2.164 168 G HA2 -0.205 3.640 3.960 -0.191 0.000 0.212 168 G HA3 -0.205 3.640 3.960 -0.191 0.000 0.212 168 G C -0.424 174.498 174.900 0.037 0.000 1.031 168 G CA -0.084 45.139 45.100 0.205 0.000 0.730 168 G HN 0.432 nan 8.290 nan 0.000 0.501 169 M N -0.830 118.771 119.600 0.001 0.000 2.535 169 M HA 0.719 5.084 4.480 -0.191 0.000 0.314 169 M C 0.093 176.383 176.300 -0.018 0.000 1.153 169 M CA -0.869 54.405 55.300 -0.044 0.000 0.924 169 M CB 2.622 35.173 32.600 -0.082 0.000 1.710 169 M HN 0.186 nan 8.290 nan 0.000 0.451 170 R N 1.568 122.049 120.500 -0.031 0.000 2.508 170 R HA 0.544 4.770 4.340 -0.191 0.000 0.283 170 R C -1.930 174.345 176.300 -0.042 0.000 1.120 170 R CA -0.480 55.605 56.100 -0.025 0.000 0.958 170 R CB 1.642 31.930 30.300 -0.020 0.000 1.215 170 R HN 0.596 nan 8.270 nan 0.000 0.427 171 V N 4.046 123.921 119.914 -0.064 0.000 2.649 171 V HA 0.347 4.352 4.120 -0.191 0.000 0.292 171 V C -0.024 176.023 176.094 -0.079 0.000 1.055 171 V CA -0.562 61.661 62.300 -0.128 0.000 1.023 171 V CB 1.468 33.104 31.823 -0.311 0.000 0.992 171 V HN 0.432 nan 8.190 nan 0.000 0.480 172 V N 4.388 124.281 119.914 -0.035 0.000 2.407 172 V HA 0.531 4.537 4.120 -0.191 0.000 0.291 172 V C 0.939 177.125 176.094 0.154 0.000 1.018 172 V CA 0.091 62.429 62.300 0.064 0.000 0.842 172 V CB 1.086 32.978 31.823 0.115 0.000 0.996 172 V HN 1.013 nan 8.190 nan 0.000 0.426 173 R N 3.366 123.903 120.500 0.062 0.000 2.100 173 R HA 0.596 4.821 4.340 -0.191 0.000 0.220 173 R C 0.930 177.121 176.300 -0.181 0.000 1.091 173 R CA 1.097 57.201 56.100 0.007 0.000 0.986 173 R CB -0.137 30.126 30.300 -0.062 0.000 0.888 173 R HN 1.076 nan 8.270 nan 0.000 0.444 174 G N -1.676 106.993 108.800 -0.218 0.000 2.684 174 G HA2 0.391 4.237 3.960 -0.191 0.000 0.290 174 G HA3 0.391 4.237 3.960 -0.191 0.000 0.290 174 G C -0.768 174.027 174.900 -0.175 0.000 1.425 174 G CA 0.178 44.985 45.100 -0.489 0.000 0.822 174 G HN 0.022 nan 8.290 nan 0.000 0.482 175 D N 0.193 120.499 120.400 -0.157 0.000 2.228 175 D HA -0.166 4.359 4.640 -0.191 0.000 0.203 175 D C 2.558 178.861 176.300 0.006 0.000 0.988 175 D CA 1.520 55.532 54.000 0.020 0.000 0.864 175 D CB 0.038 40.848 40.800 0.017 0.000 0.928 175 D HN 0.439 nan 8.370 nan 0.000 0.469 176 A N 0.965 123.765 122.820 -0.032 0.000 1.933 176 A HA -0.193 4.013 4.320 -0.191 0.000 0.218 176 A C 2.020 179.598 177.584 -0.010 0.000 1.175 176 A CA 1.415 53.438 52.037 -0.023 0.000 0.628 176 A CB -0.237 18.740 19.000 -0.038 0.000 0.814 176 A HN 0.085 nan 8.150 nan 0.000 0.444 177 E N -0.558 119.637 120.200 -0.008 0.000 2.250 177 E HA 0.171 4.406 4.350 -0.191 0.000 0.192 177 E C 2.221 178.834 176.600 0.021 0.000 0.986 177 E CA 0.844 57.245 56.400 0.001 0.000 0.849 177 E CB -0.745 28.952 29.700 -0.006 0.000 0.797 177 E HN 0.459 nan 8.360 nan 0.000 0.482 178 L N 1.244 122.495 121.223 0.047 0.000 2.010 178 L HA -0.234 3.991 4.340 -0.191 0.000 0.219 178 L C 2.619 179.510 176.870 0.036 0.000 1.077 178 L CA 2.977 57.855 54.840 0.063 0.000 0.773 178 L CB -2.007 nan 42.059 nan 0.000 0.892 178 L HN 0.364 nan 8.230 nan 0.000 0.436 179 A N -2.267 120.570 122.820 0.028 0.000 1.877 179 A HA -0.263 3.942 4.320 -0.191 0.000 0.216 179 A C 2.342 179.934 177.584 0.013 0.000 1.186 179 A CA 1.806 53.854 52.037 0.020 0.000 0.620 179 A CB -0.674 18.336 19.000 0.016 0.000 0.822 179 A HN 0.820 nan 8.150 nan 0.000 0.443 180 Q N -0.315 119.491 119.800 0.009 0.000 2.124 180 Q HA -0.141 4.085 4.340 -0.191 0.000 0.202 180 Q C 2.247 178.250 176.000 0.004 0.000 0.977 180 Q CA 1.767 57.573 55.803 0.005 0.000 0.850 180 Q CB -0.098 28.641 28.738 0.001 0.000 0.901 180 Q HN 0.637 nan 8.270 nan 0.000 0.429 181 S N 0.458 116.162 115.700 0.006 0.000 2.368 181 S HA -0.070 4.285 4.470 -0.191 0.000 0.224 181 S C 1.829 176.431 174.600 0.002 0.000 1.029 181 S CA 0.931 59.133 58.200 0.002 0.000 0.988 181 S CB -0.130 63.072 63.200 0.004 0.000 0.838 181 S HN 0.367 nan 8.310 nan 0.000 0.462 182 I N 1.321 121.895 120.570 0.007 0.000 2.493 182 I HA -0.118 3.937 4.170 -0.191 0.000 0.254 182 I C 2.175 178.299 176.117 0.011 0.000 1.160 182 I CA 0.725 62.030 61.300 0.008 0.000 1.445 182 I CB -0.221 37.786 38.000 0.013 0.000 1.086 182 I HN 0.196 nan 8.210 nan 0.000 0.433 183 S N 0.245 115.951 115.700 0.011 0.000 2.388 183 S HA 0.009 4.364 4.470 -0.191 0.000 0.223 183 S C 2.015 176.621 174.600 0.009 0.000 1.034 183 S CA 0.981 59.187 58.200 0.011 0.000 0.963 183 S CB -0.080 63.126 63.200 0.009 0.000 0.827 183 S HN 0.322 nan 8.310 nan 0.000 0.481 184 M N 1.143 120.746 119.600 0.005 0.000 2.132 184 M HA -0.099 4.266 4.480 -0.191 0.000 0.263 184 M C 2.194 178.498 176.300 0.006 0.000 1.065 184 M CA 1.278 56.579 55.300 0.002 0.000 1.122 184 M CB -0.841 31.758 32.600 -0.001 0.000 1.365 184 M HN 0.289 nan 8.290 nan 0.000 0.411 185 T N -0.220 114.340 114.554 0.011 0.000 2.777 185 T HA -0.100 4.135 4.350 -0.191 0.000 0.266 185 T C 1.851 176.575 174.700 0.039 0.000 1.040 185 T CA 0.999 63.113 62.100 0.022 0.000 1.141 185 T CB -0.281 68.593 68.868 0.009 0.000 0.868 185 T HN 0.361 nan 8.240 nan 0.000 0.444 186 R N 0.798 121.318 120.500 0.033 0.000 2.081 186 R HA 0.009 4.234 4.340 -0.191 0.000 0.235 186 R C 2.809 179.130 176.300 0.034 0.000 1.131 186 R CA 1.332 57.457 56.100 0.042 0.000 0.960 186 R CB -0.466 29.854 30.300 0.033 0.000 0.856 186 R HN 0.398 nan 8.270 nan 0.000 0.436 187 A N 1.022 123.853 122.820 0.018 0.000 1.898 187 A HA -0.169 4.037 4.320 -0.191 0.000 0.216 187 A C 1.879 179.456 177.584 -0.010 0.000 1.181 187 A CA 1.275 53.314 52.037 0.004 0.000 0.620 187 A CB -0.247 18.752 19.000 -0.001 0.000 0.819 187 A HN 0.300 nan 8.150 nan 0.000 0.442 188 E N -0.237 119.956 120.200 -0.012 0.000 2.072 188 E HA -0.035 4.200 4.350 -0.191 0.000 0.191 188 E C 2.297 178.850 176.600 -0.080 0.000 0.985 188 E CA 0.907 57.278 56.400 -0.048 0.000 0.801 188 E CB -0.263 29.420 29.700 -0.029 0.000 0.750 188 E HN 0.600 nan 8.360 nan 0.000 0.452 189 A N 1.488 124.327 122.820 0.032 0.000 1.902 189 A HA -0.216 3.990 4.320 -0.191 0.000 0.217 189 A C 2.338 179.978 177.584 0.093 0.000 1.181 189 A CA 2.353 54.491 52.037 0.168 0.000 0.623 189 A CB -0.886 18.271 19.000 0.261 0.000 0.818 189 A HN 0.249 nan 8.150 nan 0.000 0.443 190 K N -0.601 119.828 120.400 0.048 0.000 2.211 190 K HA 0.305 4.511 4.320 -0.191 0.000 0.203 190 K C 2.209 178.801 176.600 -0.013 0.000 1.050 190 K CA 1.753 58.060 56.287 0.033 0.000 0.945 190 K CB -1.070 31.447 32.500 0.028 0.000 0.732 190 K HN 0.834 nan 8.250 nan 0.000 0.451 191 A N 0.299 123.083 122.820 -0.060 0.000 1.935 191 A HA 0.508 4.714 4.320 -0.191 0.000 0.214 191 A C 2.661 180.152 177.584 -0.156 0.000 1.178 191 A CA 1.498 53.483 52.037 -0.087 0.000 0.640 191 A CB -0.278 18.672 19.000 -0.083 0.000 0.825 191 A HN 0.733 nan 8.150 nan 0.000 0.447 192 A N -1.471 121.160 122.820 -0.315 0.000 1.956 192 A HA 0.378 4.584 4.320 -0.191 0.000 0.212 192 A C 1.435 178.683 177.584 -0.559 0.000 1.188 192 A CA 0.854 52.554 52.037 -0.562 0.000 0.675 192 A CB -0.268 18.153 19.000 -0.965 0.000 0.845 192 A HN 0.479 nan 8.150 nan 0.000 0.455 193 F N -0.910 119.050 119.950 0.017 0.000 2.706 193 F HA 0.263 4.683 4.527 -0.179 0.000 0.313 193 F C 1.068 176.882 175.800 0.023 0.000 1.096 193 F CA 0.360 58.373 58.000 0.022 0.000 1.219 193 F CB 0.308 39.323 39.000 0.026 0.000 1.051 193 F HN 0.007 nan 8.300 nan 0.000 0.568 194 S N 1.568 117.336 115.700 0.112 0.000 3.587 194 S HA -0.276 4.080 4.470 -0.191 0.000 0.337 194 S C -0.393 174.265 174.600 0.098 0.000 1.119 194 S CA 0.934 59.182 58.200 0.080 0.000 0.976 194 S CB -1.586 61.652 63.200 0.063 0.000 0.922 194 S HN 0.629 nan 8.310 nan 0.000 0.503 195 N N 0.894 119.673 118.700 0.132 0.000 2.542 195 N HA 0.293 4.918 4.740 -0.191 0.000 0.288 195 N C -0.426 175.161 175.510 0.129 0.000 1.115 195 N CA -0.375 52.746 53.050 0.118 0.000 0.924 195 N CB 1.228 39.787 38.487 0.121 0.000 1.526 195 N HN 0.086 nan 8.380 nan 0.000 0.515 196 D N 2.986 123.440 120.400 0.090 0.000 2.328 196 D HA 0.006 4.532 4.640 -0.191 0.000 0.226 196 D C 0.314 176.663 176.300 0.082 0.000 1.066 196 D CA -0.137 53.912 54.000 0.082 0.000 0.861 196 D CB -0.016 40.818 40.800 0.056 0.000 0.912 196 D HN 0.503 nan 8.370 nan 0.000 0.521 197 M N 1.948 121.600 119.600 0.087 0.000 2.217 197 M HA 0.174 4.540 4.480 -0.191 0.000 0.352 197 M C -0.541 175.828 176.300 0.115 0.000 1.376 197 M CA -0.195 55.159 55.300 0.089 0.000 1.107 197 M CB 0.889 33.536 32.600 0.079 0.000 1.723 197 M HN -0.038 nan 8.290 nan 0.000 0.461 198 V N 3.689 123.673 119.914 0.117 0.000 3.126 198 V HA 0.837 4.843 4.120 -0.191 0.000 0.314 198 V C -1.376 174.836 176.094 0.198 0.000 1.138 198 V CA -0.809 61.562 62.300 0.118 0.000 1.034 198 V CB 1.721 33.569 31.823 0.041 0.000 1.075 198 V HN 0.937 nan 8.190 nan 0.000 0.442 199 Y N 0.130 120.438 120.300 0.013 0.000 2.625 199 Y HA 0.830 5.262 4.550 -0.197 0.000 0.338 199 Y C -0.874 175.029 175.900 0.006 0.000 1.123 199 Y CA -1.451 56.655 58.100 0.010 0.000 1.046 199 Y CB 2.171 40.638 38.460 0.012 0.000 1.299 199 Y HN 0.857 nan 8.280 nan 0.000 0.464 200 M N 2.374 122.026 119.600 0.088 0.000 2.436 200 M HA 0.475 4.841 4.480 -0.191 0.000 0.331 200 M C -1.370 174.963 176.300 0.055 0.000 1.135 200 M CA -0.296 54.995 55.300 -0.015 0.000 0.987 200 M CB 1.946 34.540 32.600 -0.010 0.000 1.687 200 M HN 0.977 nan 8.290 nan 0.000 0.445 201 E N 2.422 122.613 120.200 -0.014 0.000 2.383 201 E HA 0.282 4.517 4.350 -0.191 0.000 0.275 201 E C -1.614 174.987 176.600 0.002 0.000 0.918 201 E CA -0.798 55.626 56.400 0.039 0.000 0.764 201 E CB 2.239 31.979 29.700 0.066 0.000 1.252 201 E HN 0.598 nan 8.360 nan 0.000 0.449 202 K N 2.817 123.216 120.400 -0.002 0.000 2.416 202 K HA 0.005 4.210 4.320 -0.191 0.000 0.283 202 K C -1.075 175.534 176.600 0.016 0.000 1.037 202 K CA -0.078 56.197 56.287 -0.019 0.000 0.995 202 K CB 0.328 32.789 32.500 -0.065 0.000 0.938 202 K HN 0.449 nan 8.250 nan 0.000 0.475 203 Y N 6.347 126.617 120.300 -0.051 0.000 2.486 203 Y HA 0.173 4.609 4.550 -0.190 0.000 0.348 203 Y C -0.690 175.201 175.900 -0.015 0.000 1.000 203 Y CA -0.553 57.538 58.100 -0.016 0.000 1.253 203 Y CB 0.322 38.787 38.460 0.009 0.000 1.140 203 Y HN 0.431 nan 8.280 nan 0.000 0.526 204 L N 7.035 128.007 121.223 -0.418 0.000 2.360 204 L HA 0.117 4.342 4.340 -0.191 0.000 0.276 204 L C 1.224 177.836 176.870 -0.429 0.000 1.121 204 L CA -0.327 54.304 54.840 -0.347 0.000 0.845 204 L CB 0.868 42.755 42.059 -0.286 0.000 1.143 204 L HN 0.709 nan 8.230 nan 0.000 0.452 205 E N 2.352 122.441 120.200 -0.185 0.000 2.015 205 E HA -0.171 4.065 4.350 -0.191 0.000 0.191 205 E C 0.668 177.303 176.600 0.058 0.000 0.991 205 E CA 1.438 57.809 56.400 -0.049 0.000 0.802 205 E CB 0.018 29.736 29.700 0.029 0.000 0.759 205 E HN 0.579 nan 8.360 nan 0.000 0.447 206 N N 0.990 119.716 118.700 0.042 0.000 2.699 206 N HA 0.107 4.732 4.740 -0.191 0.000 0.317 206 N C -2.715 172.816 175.510 0.034 0.000 1.661 206 N CA -1.554 51.550 53.050 0.089 0.000 0.979 206 N CB 0.573 39.094 38.487 0.057 0.000 1.329 206 N HN -0.067 nan 8.380 nan 0.000 0.497 207 P HA 0.353 nan 4.420 nan 0.000 0.285 207 P C -0.736 176.589 177.300 0.041 0.000 1.269 207 P CA -0.411 62.689 63.100 -0.001 0.000 0.844 207 P CB 1.738 33.423 31.700 -0.026 0.000 1.094 208 R N 0.110 120.680 120.500 0.117 0.000 2.598 208 R HA 0.361 4.587 4.340 -0.191 0.000 0.279 208 R C 0.262 176.692 176.300 0.216 0.000 0.984 208 R CA -0.682 55.525 56.100 0.178 0.000 0.999 208 R CB 0.815 31.266 30.300 0.251 0.000 1.114 208 R HN 0.603 nan 8.270 nan 0.000 0.493 209 H N 2.909 122.057 119.070 0.129 0.000 2.690 209 H HA 0.263 4.691 4.556 -0.213 0.000 0.289 209 H C -1.301 174.129 175.328 0.170 0.000 1.089 209 H CA -0.172 55.962 56.048 0.143 0.000 1.299 209 H CB 0.489 30.308 29.762 0.095 0.000 1.405 209 H HN 0.160 nan 8.280 nan 0.000 0.463 210 V N 6.793 126.799 119.914 0.154 0.000 2.487 210 V HA 0.243 4.249 4.120 -0.191 0.000 0.298 210 V C -0.272 175.988 176.094 0.278 0.000 1.028 210 V CA -0.782 61.662 62.300 0.240 0.000 0.860 210 V CB 1.829 33.782 31.823 0.215 0.000 0.991 210 V HN 0.825 nan 8.190 nan 0.000 0.427 211 E N 5.150 125.517 120.200 0.279 0.000 2.288 211 E HA 0.691 4.926 4.350 -0.191 0.000 0.268 211 E C -1.648 175.107 176.600 0.259 0.000 0.885 211 E CA -1.001 55.575 56.400 0.294 0.000 0.767 211 E CB 2.653 32.502 29.700 0.249 0.000 1.220 211 E HN 0.357 nan 8.360 nan 0.000 0.427 212 I N 2.109 122.865 120.570 0.311 0.000 2.378 212 I HA 0.194 4.250 4.170 -0.191 0.000 0.291 212 I C -0.204 176.061 176.117 0.246 0.000 0.992 212 I CA -0.776 60.674 61.300 0.250 0.000 1.154 212 I CB 1.088 39.229 38.000 0.235 0.000 1.315 212 I HN 0.701 nan 8.210 nan 0.000 0.448 213 Q N 6.066 125.979 119.800 0.189 0.000 2.288 213 Q HA 0.516 4.742 4.340 -0.191 0.000 0.258 213 Q C -0.845 175.265 176.000 0.184 0.000 0.957 213 Q CA -0.253 55.645 55.803 0.159 0.000 0.919 213 Q CB 1.235 30.050 28.738 0.127 0.000 1.185 213 Q HN 0.554 nan 8.270 nan 0.000 0.408 214 V N 1.826 121.839 119.914 0.164 0.000 3.046 214 V HA 0.763 4.768 4.120 -0.191 0.000 0.316 214 V C -0.968 175.215 176.094 0.148 0.000 1.104 214 V CA -1.054 61.353 62.300 0.179 0.000 1.006 214 V CB 2.017 33.987 31.823 0.245 0.000 1.058 214 V HN 0.746 nan 8.190 nan 0.000 0.440 215 L N 2.343 123.655 121.223 0.148 0.000 2.476 215 L HA 0.888 5.114 4.340 -0.191 0.000 0.269 215 L C -0.320 176.637 176.870 0.146 0.000 0.965 215 L CA -0.566 54.355 54.840 0.134 0.000 0.845 215 L CB 1.949 44.053 42.059 0.075 0.000 1.259 215 L HN 1.088 nan 8.230 nan 0.000 0.403 216 A N 1.168 124.093 122.820 0.175 0.000 2.398 216 A HA 0.552 4.758 4.320 -0.191 0.000 0.301 216 A C -0.153 177.468 177.584 0.062 0.000 1.041 216 A CA -0.612 51.512 52.037 0.144 0.000 0.711 216 A CB 1.193 20.342 19.000 0.248 0.000 1.240 216 A HN 0.809 nan 8.150 nan 0.000 0.420 217 D N 1.257 121.677 120.400 0.034 0.000 2.347 217 D HA 0.228 4.753 4.640 -0.191 0.000 0.215 217 D C 1.194 177.486 176.300 -0.014 0.000 0.976 217 D CA 1.010 55.012 54.000 0.003 0.000 0.884 217 D CB -0.055 40.747 40.800 0.004 0.000 0.915 217 D HN 1.617 nan 8.370 nan 0.000 0.526 218 G N 0.112 108.908 108.800 -0.007 0.000 2.143 218 G HA2 -0.354 3.492 3.960 -0.191 0.000 0.248 218 G HA3 -0.354 3.492 3.960 -0.191 0.000 0.248 218 G C 0.667 175.563 174.900 -0.007 0.000 0.991 218 G CA 0.450 45.539 45.100 -0.019 0.000 0.689 218 G HN 0.480 nan 8.290 nan 0.000 0.522 219 Q N -1.344 118.457 119.800 0.002 0.000 2.149 219 Q HA 0.447 4.672 4.340 -0.191 0.000 0.221 219 Q C 1.725 177.729 176.000 0.007 0.000 0.807 219 Q CA 0.511 56.315 55.803 0.001 0.000 1.000 219 Q CB 1.197 29.934 28.738 -0.002 0.000 1.157 219 Q HN 1.375 nan 8.270 nan 0.000 0.487 220 G N 1.096 109.906 108.800 0.016 0.000 2.211 220 G HA2 -0.166 3.679 3.960 -0.191 0.000 0.201 220 G HA3 -0.166 3.679 3.960 -0.191 0.000 0.201 220 G C -0.188 174.727 174.900 0.024 0.000 0.997 220 G CA -0.585 44.527 45.100 0.019 0.000 0.652 220 G HN 0.203 nan 8.290 nan 0.000 0.500 221 N N 1.096 119.811 118.700 0.026 0.000 2.430 221 N HA 0.705 5.331 4.740 -0.191 0.000 0.292 221 N C -0.230 175.310 175.510 0.049 0.000 1.051 221 N CA 0.610 53.677 53.050 0.028 0.000 0.917 221 N CB 1.893 40.390 38.487 0.016 0.000 1.164 221 N HN 0.945 nan 8.380 nan 0.000 0.484 222 A N 1.933 124.786 122.820 0.055 0.000 2.437 222 A HA 0.653 4.858 4.320 -0.191 0.000 0.293 222 A C -0.518 177.110 177.584 0.074 0.000 1.038 222 A CA -0.771 51.318 52.037 0.087 0.000 0.708 222 A CB 0.757 19.826 19.000 0.115 0.000 1.251 222 A HN 0.697 nan 8.150 nan 0.000 0.409 223 I N -0.407 120.206 120.570 0.072 0.000 2.740 223 I HA 0.890 4.946 4.170 -0.191 0.000 0.303 223 I C -0.806 175.366 176.117 0.091 0.000 1.044 223 I CA -1.215 60.097 61.300 0.021 0.000 1.064 223 I CB 2.011 39.969 38.000 -0.070 0.000 1.249 223 I HN 0.709 nan 8.210 nan 0.000 0.433 224 Y N 3.046 123.347 120.300 0.002 0.000 2.377 224 Y HA 0.803 5.235 4.550 -0.196 0.000 0.339 224 Y C -1.243 174.656 175.900 -0.001 0.000 1.011 224 Y CA -1.525 56.579 58.100 0.008 0.000 1.093 224 Y CB 1.358 39.803 38.460 -0.025 0.000 1.201 224 Y HN 0.477 nan 8.280 nan 0.000 0.455 225 L N 5.107 126.399 121.223 0.115 0.000 2.679 225 L HA 0.687 4.912 4.340 -0.191 0.000 0.238 225 L C 0.564 177.494 176.870 0.100 0.000 1.330 225 L CA 0.194 55.057 54.840 0.038 0.000 0.935 225 L CB 0.018 42.097 42.059 0.034 0.000 1.243 225 L HN 1.156 nan 8.230 nan 0.000 0.484 226 A N 0.704 123.622 122.820 0.162 0.000 6.069 226 A HA -0.123 4.083 4.320 -0.191 0.000 0.278 226 A C 0.377 178.029 177.584 0.114 0.000 2.017 226 A CA 1.265 53.388 52.037 0.143 0.000 0.717 226 A CB -0.605 18.440 19.000 0.075 0.000 1.159 226 A HN 0.639 nan 8.150 nan 0.000 0.378 227 E N 0.420 120.662 120.200 0.071 0.000 2.393 227 E HA 0.817 5.053 4.350 -0.191 0.000 0.265 227 E C -0.566 176.074 176.600 0.067 0.000 0.941 227 E CA -0.889 55.555 56.400 0.073 0.000 0.801 227 E CB 1.300 31.027 29.700 0.045 0.000 1.313 227 E HN 0.776 nan 8.360 nan 0.000 0.435 228 R N 0.238 120.798 120.500 0.100 0.000 2.686 228 R HA 0.334 4.560 4.340 -0.191 0.000 0.283 228 R C -1.142 175.243 176.300 0.142 0.000 0.978 228 R CA -0.816 55.343 56.100 0.097 0.000 0.897 228 R CB 1.683 32.047 30.300 0.106 0.000 1.192 228 R HN 0.533 nan 8.270 nan 0.000 0.457 229 D N 2.022 122.498 120.400 0.126 0.000 2.329 229 D HA 0.184 4.710 4.640 -0.191 0.000 0.232 229 D C -0.375 176.023 176.300 0.164 0.000 1.088 229 D CA -0.337 53.761 54.000 0.163 0.000 0.835 229 D CB 1.159 42.036 40.800 0.129 0.000 1.078 229 D HN 0.563 nan 8.370 nan 0.000 0.495 230 C N 2.984 122.397 119.300 0.187 0.000 2.557 230 C HA 0.202 4.548 4.460 -0.191 0.000 0.281 230 C C 1.981 176.967 174.990 -0.006 0.000 1.490 230 C CA -0.502 58.529 59.018 0.023 0.000 1.771 230 C CB -1.262 26.378 27.740 -0.167 0.000 2.887 230 C HN 0.530 nan 8.230 nan 0.000 0.527 231 S N 1.045 116.816 115.700 0.117 0.000 2.402 231 S HA 0.008 4.364 4.470 -0.191 0.000 0.229 231 S C 1.106 175.766 174.600 0.100 0.000 1.021 231 S CA 0.983 59.259 58.200 0.125 0.000 0.974 231 S CB -0.133 63.159 63.200 0.153 0.000 0.800 231 S HN 0.592 nan 8.310 nan 0.000 0.484 232 M N 2.968 122.631 119.600 0.105 0.000 2.628 232 M HA 0.244 4.610 4.480 -0.191 0.000 0.326 232 M C -0.294 176.034 176.300 0.047 0.000 1.613 232 M CA 0.911 56.267 55.300 0.094 0.000 1.387 232 M CB -0.863 31.773 32.600 0.061 0.000 1.761 232 M HN 0.292 nan 8.290 nan 0.000 0.459 233 Q N 1.373 121.206 119.800 0.054 0.000 2.451 233 Q HA 0.856 5.081 4.340 -0.191 0.000 0.281 233 Q C -0.300 175.733 176.000 0.054 0.000 1.099 233 Q CA -0.765 55.060 55.803 0.037 0.000 0.806 233 Q CB 2.339 31.091 28.738 0.024 0.000 1.419 233 Q HN 0.698 nan 8.270 nan 0.000 0.427 234 R N 0.819 121.363 120.500 0.072 0.000 2.533 234 R HA 0.515 4.740 4.340 -0.191 0.000 0.288 234 R C -0.510 175.835 176.300 0.075 0.000 1.039 234 R CA -0.633 55.543 56.100 0.126 0.000 0.909 234 R CB 0.787 31.240 30.300 0.254 0.000 1.195 234 R HN 0.798 nan 8.270 nan 0.000 0.438 235 R N 1.433 121.880 120.500 -0.089 0.000 3.416 235 R HA -0.211 4.015 4.340 -0.191 0.000 0.263 235 R C -0.630 175.596 176.300 -0.124 0.000 1.053 235 R CA 1.264 57.226 56.100 -0.230 0.000 0.705 235 R CB -2.320 27.760 30.300 -0.367 0.000 1.124 235 R HN 1.208 nan 8.270 nan 0.000 0.444 236 H N -2.782 116.301 119.070 0.022 0.000 2.820 236 H HA -0.211 4.232 4.556 -0.189 0.000 0.295 236 H C 0.057 175.387 175.328 0.004 0.000 1.187 236 H CA 1.227 57.286 56.048 0.019 0.000 1.144 236 H CB -0.654 29.122 29.762 0.023 0.000 1.354 236 H HN 0.478 nan 8.280 nan 0.000 0.395 237 Q N 1.106 120.953 119.800 0.079 0.000 2.310 237 Q HA 0.387 4.612 4.340 -0.191 0.000 0.270 237 Q C -0.743 175.273 176.000 0.026 0.000 1.025 237 Q CA -0.924 54.910 55.803 0.051 0.000 0.772 237 Q CB 1.074 29.858 28.738 0.076 0.000 1.253 237 Q HN 0.260 nan 8.270 nan 0.000 0.450 238 K N 1.867 122.254 120.400 -0.021 0.000 2.448 238 K HA 0.093 4.299 4.320 -0.191 0.000 0.278 238 K C 0.020 176.611 176.600 -0.016 0.000 1.009 238 K CA 0.026 56.286 56.287 -0.045 0.000 0.995 238 K CB 0.863 33.306 32.500 -0.095 0.000 0.917 238 K HN 0.468 nan 8.250 nan 0.000 0.481 239 V N 2.072 121.980 119.914 -0.010 0.000 2.996 239 V HA 0.046 4.051 4.120 -0.191 0.000 0.235 239 V C -0.016 176.066 176.094 -0.020 0.000 1.205 239 V CA 0.187 62.481 62.300 -0.009 0.000 1.225 239 V CB 1.075 32.893 31.823 -0.008 0.000 0.995 239 V HN 0.447 nan 8.190 nan 0.000 0.484 240 V N 1.090 120.993 119.914 -0.017 0.000 2.656 240 V HA 0.624 4.629 4.120 -0.191 0.000 0.307 240 V C -1.129 174.990 176.094 0.041 0.000 1.051 240 V CA -0.571 61.726 62.300 -0.005 0.000 0.893 240 V CB 1.946 33.727 31.823 -0.070 0.000 0.999 240 V HN 0.462 nan 8.190 nan 0.000 0.426 241 E N 2.449 122.685 120.200 0.060 0.000 2.343 241 E HA 0.739 4.974 4.350 -0.191 0.000 0.270 241 E C -1.050 175.617 176.600 0.112 0.000 0.895 241 E CA -0.838 55.606 56.400 0.074 0.000 0.767 241 E CB 2.552 32.270 29.700 0.030 0.000 1.248 241 E HN 0.882 nan 8.360 nan 0.000 0.440 242 E N 0.198 120.466 120.200 0.114 0.000 2.390 242 E HA 0.849 5.085 4.350 -0.191 0.000 0.277 242 E C -1.591 175.002 176.600 -0.012 0.000 0.939 242 E CA -1.477 54.982 56.400 0.098 0.000 0.769 242 E CB 1.906 31.753 29.700 0.244 0.000 1.251 242 E HN 0.445 nan 8.360 nan 0.000 0.450 243 A N 2.172 124.877 122.820 -0.192 0.000 2.488 243 A HA 0.666 4.872 4.320 -0.191 0.000 0.298 243 A C -2.779 174.455 177.584 -0.585 0.000 1.044 243 A CA -1.538 50.355 52.037 -0.239 0.000 0.693 243 A CB 1.563 20.511 19.000 -0.088 0.000 1.272 243 A HN 0.531 nan 8.150 nan 0.000 0.402 244 P HA 0.396 nan 4.420 nan 0.000 0.275 244 P C -0.024 177.239 177.300 -0.062 0.000 1.266 244 P CA -0.069 62.951 63.100 -0.134 0.000 0.793 244 P CB 0.749 32.427 31.700 -0.037 0.000 1.074 245 A N 1.045 123.865 122.820 -0.000 0.000 2.366 245 A HA 0.474 4.680 4.320 -0.191 0.000 0.272 245 A C -2.151 175.448 177.584 0.024 0.000 1.135 245 A CA -1.458 50.592 52.037 0.023 0.000 0.804 245 A CB -1.270 17.721 19.000 -0.016 0.000 1.064 245 A HN 0.365 nan 8.150 nan 0.000 0.499 246 P HA 0.295 nan 4.420 nan 0.000 0.268 246 P C 1.089 178.372 177.300 -0.028 0.000 1.205 246 P CA 1.561 64.658 63.100 -0.004 0.000 0.771 246 P CB 0.772 32.433 31.700 -0.065 0.000 0.858 247 G N 2.111 110.893 108.800 -0.029 0.000 2.205 247 G HA2 -0.209 3.637 3.960 -0.191 0.000 0.261 247 G HA3 -0.209 3.637 3.960 -0.191 0.000 0.261 247 G C 0.137 175.026 174.900 -0.018 0.000 0.980 247 G CA -0.430 44.664 45.100 -0.010 0.000 0.632 247 G HN 0.479 nan 8.290 nan 0.000 0.533 248 I N 3.209 123.742 120.570 -0.062 0.000 2.379 248 I HA 0.286 4.341 4.170 -0.191 0.000 0.290 248 I C 1.453 177.563 176.117 -0.012 0.000 1.063 248 I CA 0.281 61.535 61.300 -0.077 0.000 1.351 248 I CB 0.078 38.010 38.000 -0.114 0.000 1.410 248 I HN 0.342 nan 8.210 nan 0.000 0.505 249 T N 4.699 119.258 114.554 0.008 0.000 2.849 249 T HA 0.298 4.534 4.350 -0.191 0.000 0.284 249 T C -1.746 172.972 174.700 0.030 0.000 1.004 249 T CA -1.535 60.577 62.100 0.020 0.000 1.021 249 T CB 1.069 69.951 68.868 0.023 0.000 1.013 249 T HN 0.309 nan 8.240 nan 0.000 0.527 250 P HA -0.047 nan 4.420 nan 0.000 0.218 250 P C 1.070 178.399 177.300 0.049 0.000 1.148 250 P CA 0.938 64.066 63.100 0.047 0.000 0.822 250 P CB 0.043 31.771 31.700 0.048 0.000 0.784 251 E N -0.618 119.607 120.200 0.042 0.000 2.072 251 E HA -0.085 4.150 4.350 -0.191 0.000 0.191 251 E C 2.020 178.654 176.600 0.057 0.000 0.985 251 E CA 0.811 57.238 56.400 0.045 0.000 0.801 251 E CB -1.055 28.663 29.700 0.030 0.000 0.750 251 E HN 0.198 nan 8.360 nan 0.000 0.452 252 L N 0.376 121.633 121.223 0.057 0.000 2.093 252 L HA -0.109 4.116 4.340 -0.191 0.000 0.208 252 L C 2.649 179.552 176.870 0.055 0.000 1.085 252 L CA 1.022 55.924 54.840 0.103 0.000 0.755 252 L CB -0.169 41.972 42.059 0.137 0.000 0.904 252 L HN 0.084 nan 8.230 nan 0.000 0.435 253 R N 0.164 120.668 120.500 0.006 0.000 2.073 253 R HA -0.227 3.999 4.340 -0.191 0.000 0.234 253 R C 2.475 178.677 176.300 -0.164 0.000 1.134 253 R CA 1.726 57.790 56.100 -0.059 0.000 0.952 253 R CB -0.202 30.119 30.300 0.036 0.000 0.850 253 R HN 0.174 nan 8.270 nan 0.000 0.433 254 R N -0.767 119.701 120.500 -0.053 0.000 2.081 254 R HA -0.221 4.005 4.340 -0.191 0.000 0.235 254 R C 2.207 178.385 176.300 -0.202 0.000 1.131 254 R CA 1.950 58.004 56.100 -0.078 0.000 0.960 254 R CB -0.518 29.810 30.300 0.047 0.000 0.856 254 R HN 0.356 nan 8.270 nan 0.000 0.436 255 Y N 0.651 120.820 120.300 -0.219 0.000 2.070 255 Y HA -0.265 4.170 4.550 -0.192 0.000 0.280 255 Y C 2.066 177.748 175.900 -0.363 0.000 1.148 255 Y CA 1.992 59.959 58.100 -0.222 0.000 1.125 255 Y CB -0.394 37.989 38.460 -0.128 0.000 0.975 255 Y HN 0.090 nan 8.280 nan 0.000 0.492 256 I N 0.728 121.085 120.570 -0.354 0.000 2.315 256 I HA -0.097 3.958 4.170 -0.191 0.000 0.248 256 I C 2.458 178.143 176.117 -0.721 0.000 1.117 256 I CA 1.751 62.635 61.300 -0.692 0.000 1.404 256 I CB -1.095 36.130 38.000 -1.292 0.000 1.071 256 I HN 0.379 nan 8.210 nan 0.000 0.419 257 G N -0.400 107.890 108.800 -0.851 0.000 2.433 257 G HA2 -0.256 3.589 3.960 -0.191 0.000 0.216 257 G HA3 -0.256 3.589 3.960 -0.191 0.000 0.216 257 G C 1.566 175.878 174.900 -0.981 0.000 1.186 257 G CA 0.833 45.162 45.100 -1.286 0.000 0.779 257 G HN 0.470 nan 8.290 nan 0.000 0.543 258 E N -0.013 119.715 120.200 -0.787 0.000 2.118 258 E HA -0.134 4.102 4.350 -0.191 0.000 0.195 258 E C 2.723 179.127 176.600 -0.327 0.000 0.992 258 E CA 0.727 56.923 56.400 -0.340 0.000 0.804 258 E CB -0.089 29.471 29.700 -0.234 0.000 0.741 258 E HN 0.290 nan 8.360 nan 0.000 0.458 259 R N -0.095 120.135 120.500 -0.451 0.000 2.081 259 R HA -0.101 4.124 4.340 -0.191 0.000 0.235 259 R C 2.413 178.460 176.300 -0.421 0.000 1.131 259 R CA 1.379 57.228 56.100 -0.419 0.000 0.960 259 R CB -0.293 29.710 30.300 -0.495 0.000 0.856 259 R HN 0.230 nan 8.270 nan 0.000 0.436 260 C N -0.520 118.479 119.300 -0.502 0.000 2.446 260 C HA 0.002 4.347 4.460 -0.191 0.000 0.277 260 C C 2.817 177.589 174.990 -0.364 0.000 1.275 260 C CA 0.673 59.261 59.018 -0.716 0.000 1.727 260 C CB -0.862 26.514 27.740 -0.607 0.000 2.010 260 C HN 0.621 nan 8.230 nan 0.000 0.486 261 A N 0.426 123.157 122.820 -0.148 0.000 1.877 261 A HA -0.235 3.970 4.320 -0.191 0.000 0.216 261 A C 2.245 179.817 177.584 -0.019 0.000 1.186 261 A CA 2.016 54.061 52.037 0.014 0.000 0.620 261 A CB -0.597 18.464 19.000 0.103 0.000 0.822 261 A HN 0.671 nan 8.150 nan 0.000 0.443 262 K N -0.337 120.009 120.400 -0.090 0.000 2.057 262 K HA -0.086 4.119 4.320 -0.191 0.000 0.207 262 K C 2.157 178.713 176.600 -0.073 0.000 1.049 262 K CA 1.179 57.418 56.287 -0.080 0.000 0.931 262 K CB -0.331 32.098 32.500 -0.118 0.000 0.714 262 K HN 0.362 nan 8.250 nan 0.000 0.440 263 A N 0.901 123.639 122.820 -0.136 0.000 1.940 263 A HA -0.190 4.016 4.320 -0.191 0.000 0.219 263 A C 2.422 180.041 177.584 0.060 0.000 1.176 263 A CA 1.714 53.692 52.037 -0.098 0.000 0.631 263 A CB -0.988 17.852 19.000 -0.265 0.000 0.814 263 A HN 0.562 nan 8.150 nan 0.000 0.446 264 C N -1.315 118.059 119.300 0.125 0.000 2.432 264 C HA -0.071 4.274 4.460 -0.191 0.000 0.277 264 C C 2.738 177.828 174.990 0.167 0.000 1.249 264 C CA 1.071 60.223 59.018 0.223 0.000 1.725 264 C CB -1.295 26.595 27.740 0.249 0.000 2.028 264 C HN 0.481 nan 8.230 nan 0.000 0.477 265 V N 1.481 121.451 119.914 0.094 0.000 2.261 265 V HA -0.213 3.792 4.120 -0.191 0.000 0.246 265 V C 2.032 178.155 176.094 0.048 0.000 1.047 265 V CA 2.371 64.708 62.300 0.061 0.000 1.015 265 V CB -0.823 31.018 31.823 0.030 0.000 0.642 265 V HN 0.449 nan 8.190 nan 0.000 0.446 266 D N 0.345 120.763 120.400 0.030 0.000 2.218 266 D HA -0.109 4.417 4.640 -0.191 0.000 0.204 266 D C 1.767 178.085 176.300 0.031 0.000 0.976 266 D CA 1.643 55.652 54.000 0.015 0.000 0.853 266 D CB -0.178 40.614 40.800 -0.014 0.000 0.939 266 D HN 0.712 nan 8.370 nan 0.000 0.481 267 I N -4.471 116.139 120.570 0.068 0.000 3.956 267 I HA 0.368 4.424 4.170 -0.191 0.000 0.333 267 I C 1.069 177.245 176.117 0.099 0.000 1.302 267 I CA 0.183 61.533 61.300 0.084 0.000 1.122 267 I CB 0.223 38.287 38.000 0.106 0.000 1.013 267 I HN -0.058 nan 8.210 nan 0.000 0.405 268 G N 1.729 110.586 108.800 0.095 0.000 2.295 268 G HA2 -0.360 3.486 3.960 -0.191 0.000 0.287 268 G HA3 -0.360 3.486 3.960 -0.191 0.000 0.287 268 G C -0.053 174.897 174.900 0.083 0.000 1.055 268 G CA 0.243 45.386 45.100 0.071 0.000 0.922 268 G HN 0.651 nan 8.290 nan 0.000 0.503 269 Y N 0.289 120.611 120.300 0.037 0.000 2.597 269 Y HA 0.415 4.876 4.550 -0.148 0.000 0.336 269 Y C 1.004 176.922 175.900 0.031 0.000 1.216 269 Y CA 0.294 58.416 58.100 0.037 0.000 1.463 269 Y CB 0.510 39.005 38.460 0.059 0.000 1.303 269 Y HN 0.403 nan 8.280 nan 0.000 0.576 270 R N 3.943 124.013 120.500 -0.717 0.000 2.575 270 R HA 0.546 4.772 4.340 -0.191 0.000 0.293 270 R C -0.150 175.838 176.300 -0.520 0.000 0.983 270 R CA 0.238 56.092 56.100 -0.410 0.000 0.887 270 R CB 1.238 31.391 30.300 -0.244 0.000 1.184 270 R HN 1.005 nan 8.270 nan 0.000 0.445 271 G N 1.963 110.649 108.800 -0.189 0.000 2.545 271 G HA2 -0.073 3.773 3.960 -0.191 0.000 0.216 271 G HA3 -0.073 3.773 3.960 -0.191 0.000 0.216 271 G C -1.049 173.925 174.900 0.123 0.000 1.314 271 G CA -0.356 44.696 45.100 -0.080 0.000 0.906 271 G HN 0.852 nan 8.290 nan 0.000 0.563 272 A N -0.231 122.664 122.820 0.125 0.000 2.309 272 A HA 0.947 5.152 4.320 -0.191 0.000 0.298 272 A C 0.726 178.475 177.584 0.274 0.000 1.165 272 A CA 1.066 53.206 52.037 0.173 0.000 0.821 272 A CB 1.077 20.120 19.000 0.072 0.000 1.102 272 A HN 2.519 nan 8.150 nan 0.000 0.500 273 G N -0.167 108.730 108.800 0.160 0.000 2.684 273 G HA2 0.626 4.472 3.960 -0.191 0.000 0.290 273 G HA3 0.626 4.472 3.960 -0.191 0.000 0.290 273 G C -1.132 173.673 174.900 -0.159 0.000 1.425 273 G CA -0.408 44.643 45.100 -0.081 0.000 0.822 273 G HN 0.767 nan 8.290 nan 0.000 0.482 274 T N 0.539 114.942 114.554 -0.252 0.000 2.928 274 T HA 0.475 4.710 4.350 -0.191 0.000 0.296 274 T C -1.292 173.241 174.700 -0.278 0.000 1.000 274 T CA -0.198 61.817 62.100 -0.141 0.000 0.989 274 T CB 1.107 69.970 68.868 -0.007 0.000 1.005 274 T HN 0.294 nan 8.240 nan 0.000 0.442 275 F N 2.421 122.350 119.950 -0.036 0.000 2.371 275 F HA 0.335 4.850 4.527 -0.020 0.000 0.363 275 F C 1.081 176.721 175.800 -0.266 0.000 1.122 275 F CA -0.750 57.177 58.000 -0.123 0.000 1.129 275 F CB 0.799 39.778 39.000 -0.034 0.000 1.173 275 F HN 0.429 nan 8.300 nan 0.000 0.489 276 E N 4.019 124.042 120.200 -0.295 0.000 2.227 276 E HA 0.452 4.688 4.350 -0.191 0.000 0.282 276 E C -1.101 175.147 176.600 -0.587 0.000 1.015 276 E CA -0.389 55.820 56.400 -0.318 0.000 0.823 276 E CB 1.352 30.923 29.700 -0.215 0.000 1.081 276 E HN 0.356 nan 8.360 nan 0.000 0.396 277 F N 1.281 121.156 119.950 -0.126 0.000 2.611 277 F HA 0.439 4.886 4.527 -0.133 0.000 0.324 277 F C -0.294 175.490 175.800 -0.028 0.000 1.061 277 F CA -1.020 56.999 58.000 0.032 0.000 0.954 277 F CB 1.166 40.350 39.000 0.307 0.000 1.301 277 F HN 0.157 nan 8.300 nan 0.000 0.482 278 L N 2.174 123.594 121.223 0.328 0.000 2.287 278 L HA 0.405 4.631 4.340 -0.191 0.000 0.287 278 L C -1.244 175.852 176.870 0.377 0.000 1.022 278 L CA -0.535 54.450 54.840 0.240 0.000 0.814 278 L CB 1.432 43.570 42.059 0.132 0.000 1.217 278 L HN 0.516 nan 8.230 nan 0.000 0.420 279 F N 4.099 124.094 119.950 0.075 0.000 2.388 279 F HA 0.473 4.884 4.527 -0.193 0.000 0.358 279 F C -0.142 175.626 175.800 -0.054 0.000 1.122 279 F CA -0.128 57.801 58.000 -0.117 0.000 1.056 279 F CB 0.936 39.735 39.000 -0.335 0.000 1.155 279 F HN 0.456 nan 8.300 nan 0.000 0.461 280 E N 5.406 125.315 120.200 -0.485 0.000 2.304 280 E HA 0.200 4.435 4.350 -0.191 0.000 0.277 280 E C -0.850 175.491 176.600 -0.432 0.000 0.898 280 E CA -0.626 55.556 56.400 -0.364 0.000 0.764 280 E CB 1.064 30.703 29.700 -0.102 0.000 1.216 280 E HN 0.763 nan 8.360 nan 0.000 0.419 281 N N 2.717 121.168 118.700 -0.416 0.000 2.725 281 N HA -0.228 4.397 4.740 -0.191 0.000 0.251 281 N C 0.512 175.790 175.510 -0.388 0.000 1.031 281 N CA 1.313 54.182 53.050 -0.302 0.000 0.720 281 N CB -1.120 37.280 38.487 -0.146 0.000 0.930 281 N HN 0.992 nan 8.380 nan 0.000 0.543 282 G N -0.599 107.799 108.800 -0.671 0.000 2.166 282 G HA2 -0.327 3.518 3.960 -0.191 0.000 0.260 282 G HA3 -0.327 3.518 3.960 -0.191 0.000 0.260 282 G C -0.130 174.501 174.900 -0.448 0.000 0.986 282 G CA 1.006 45.812 45.100 -0.490 0.000 0.683 282 G HN 0.616 nan 8.290 nan 0.000 0.527 283 E N -1.028 118.787 120.200 -0.643 0.000 2.222 283 E HA 0.617 4.852 4.350 -0.191 0.000 0.267 283 E C -0.681 175.599 176.600 -0.533 0.000 0.884 283 E CA -0.901 55.213 56.400 -0.476 0.000 0.764 283 E CB 1.086 30.525 29.700 -0.435 0.000 1.169 283 E HN 0.122 nan 8.360 nan 0.000 0.413 284 F N 1.948 121.740 119.950 -0.263 0.000 2.404 284 F HA 0.365 4.777 4.527 -0.191 0.000 0.339 284 F C -0.460 175.184 175.800 -0.261 0.000 1.105 284 F CA -0.378 57.538 58.000 -0.141 0.000 1.087 284 F CB 0.731 39.515 39.000 -0.360 0.000 1.143 284 F HN 0.364 nan 8.300 nan 0.000 0.491 285 Y N 3.147 123.753 120.300 0.510 0.000 2.327 285 Y HA 0.259 4.691 4.550 -0.197 0.000 0.325 285 Y C -0.380 175.831 175.900 0.518 0.000 0.999 285 Y CA -1.329 57.029 58.100 0.429 0.000 1.195 285 Y CB 1.058 39.648 38.460 0.216 0.000 1.132 285 Y HN 0.490 nan 8.280 nan 0.000 0.455 286 F N 5.607 125.843 119.950 0.478 0.000 2.572 286 F HA 0.183 4.577 4.527 -0.223 0.000 0.370 286 F C 0.857 176.680 175.800 0.038 0.000 1.103 286 F CA 0.102 58.117 58.000 0.026 0.000 1.286 286 F CB 0.639 39.618 39.000 -0.035 0.000 1.105 286 F HN 0.573 nan 8.300 nan 0.000 0.583 287 I N 0.837 120.890 120.570 -0.861 0.000 3.673 287 I HA 0.390 4.445 4.170 -0.191 0.000 0.281 287 I C -0.634 174.941 176.117 -0.904 0.000 1.182 287 I CA -0.067 60.882 61.300 -0.586 0.000 1.391 287 I CB 0.176 38.020 38.000 -0.261 0.000 1.383 287 I HN 0.595 nan 8.210 nan 0.000 0.456 288 E N 1.223 120.666 120.200 -1.261 0.000 2.416 288 E HA 0.447 4.683 4.350 -0.191 0.000 0.280 288 E C -1.417 174.873 176.600 -0.517 0.000 1.055 288 E CA -0.920 55.022 56.400 -0.763 0.000 0.825 288 E CB 1.947 31.474 29.700 -0.288 0.000 1.312 288 E HN 0.160 nan 8.360 nan 0.000 0.452 289 M N 2.339 121.868 119.600 -0.119 0.000 2.181 289 M HA 0.392 4.757 4.480 -0.191 0.000 0.323 289 M C -1.544 174.663 176.300 -0.154 0.000 1.004 289 M CA -0.745 54.455 55.300 -0.167 0.000 0.941 289 M CB 1.465 33.932 32.600 -0.222 0.000 1.579 289 M HN 0.501 nan 8.290 nan 0.000 0.427 290 N N 3.342 121.946 118.700 -0.161 0.000 2.408 290 N HA 0.153 4.779 4.740 -0.191 0.000 0.257 290 N C -0.067 175.413 175.510 -0.050 0.000 1.064 290 N CA 0.083 53.093 53.050 -0.067 0.000 0.952 290 N CB 1.299 39.767 38.487 -0.032 0.000 1.093 290 N HN 0.587 nan 8.380 nan 0.000 0.490 291 T N 0.522 115.103 114.554 0.045 0.000 3.419 291 T HA 0.367 4.602 4.350 -0.191 0.000 0.228 291 T C 0.433 175.255 174.700 0.204 0.000 0.939 291 T CA -0.577 61.636 62.100 0.188 0.000 0.992 291 T CB -0.411 68.596 68.868 0.231 0.000 1.186 291 T HN 0.684 nan 8.240 nan 0.000 0.612 292 R N -1.151 119.442 120.500 0.156 0.000 2.855 292 R HA 0.624 4.850 4.340 -0.191 0.000 0.274 292 R C -1.518 174.848 176.300 0.110 0.000 0.997 292 R CA -1.224 54.953 56.100 0.129 0.000 0.856 292 R CB 0.148 30.538 30.300 0.151 0.000 1.378 292 R HN 0.111 nan 8.270 nan 0.000 0.462 293 I N 1.043 121.679 120.570 0.111 0.000 2.779 293 I HA 0.124 4.180 4.170 -0.191 0.000 0.285 293 I C -0.243 175.965 176.117 0.152 0.000 1.134 293 I CA 0.299 61.653 61.300 0.091 0.000 1.398 293 I CB 1.032 39.040 38.000 0.014 0.000 1.404 293 I HN 0.465 nan 8.210 nan 0.000 0.587 294 Q N 3.732 123.615 119.800 0.139 0.000 2.215 294 Q HA 0.310 4.536 4.340 -0.191 0.000 0.256 294 Q C 0.935 177.021 176.000 0.142 0.000 0.972 294 Q CA -0.828 55.029 55.803 0.089 0.000 0.889 294 Q CB 1.972 30.743 28.738 0.054 0.000 1.281 294 Q HN 0.584 nan 8.270 nan 0.000 0.456 295 V N 1.280 121.078 119.914 -0.193 0.000 2.282 295 V HA -0.278 3.727 4.120 -0.191 0.000 0.249 295 V C 1.873 177.941 176.094 -0.043 0.000 1.057 295 V CA 2.297 64.434 62.300 -0.272 0.000 1.032 295 V CB -0.585 30.936 31.823 -0.504 0.000 0.645 295 V HN 0.849 nan 8.190 nan 0.000 0.447 296 E N 1.084 121.256 120.200 -0.046 0.000 2.494 296 E HA -0.188 4.048 4.350 -0.191 0.000 0.193 296 E C 1.774 178.354 176.600 -0.032 0.000 1.074 296 E CA 0.630 57.001 56.400 -0.049 0.000 0.867 296 E CB -0.868 28.818 29.700 -0.025 0.000 0.924 296 E HN 0.915 nan 8.360 nan 0.000 0.502 297 H N 1.219 120.302 119.070 0.021 0.000 2.431 297 H HA -0.028 4.411 4.556 -0.196 0.000 0.297 297 H C -0.960 174.386 175.328 0.031 0.000 1.115 297 H CA 1.280 57.350 56.048 0.037 0.000 1.277 297 H CB -1.774 28.021 29.762 0.054 0.000 1.372 297 H HN 0.177 nan 8.280 nan 0.000 0.516 298 P HA -0.144 nan 4.420 nan 0.000 0.218 298 P C 2.280 179.530 177.300 -0.084 0.000 1.148 298 P CA 1.966 64.901 63.100 -0.275 0.000 0.822 298 P CB -0.291 31.224 31.700 -0.308 0.000 0.784 299 V N -3.770 116.113 119.914 -0.052 0.000 2.490 299 V HA -0.215 3.790 4.120 -0.191 0.000 0.250 299 V C 1.876 177.977 176.094 0.012 0.000 1.061 299 V CA 2.485 64.785 62.300 -0.000 0.000 1.064 299 V CB -2.210 29.618 31.823 0.007 0.000 0.670 299 V HN 0.069 nan 8.190 nan 0.000 0.461 300 T N 0.353 114.921 114.554 0.024 0.000 2.896 300 T HA -0.062 4.174 4.350 -0.191 0.000 0.263 300 T C 1.796 176.517 174.700 0.034 0.000 1.050 300 T CA 1.693 63.817 62.100 0.040 0.000 1.140 300 T CB -0.245 68.665 68.868 0.071 0.000 0.877 300 T HN 0.688 nan 8.240 nan 0.000 0.457 301 E N 1.051 121.273 120.200 0.037 0.000 2.085 301 E HA -0.119 4.117 4.350 -0.191 0.000 0.194 301 E C 2.248 178.829 176.600 -0.031 0.000 0.994 301 E CA 1.026 57.439 56.400 0.022 0.000 0.801 301 E CB -0.181 29.544 29.700 0.042 0.000 0.743 301 E HN 0.355 nan 8.360 nan 0.000 0.453 302 M N 0.489 120.060 119.600 -0.049 0.000 2.117 302 M HA -0.126 4.240 4.480 -0.191 0.000 0.262 302 M C 2.653 178.845 176.300 -0.179 0.000 1.065 302 M CA 1.362 56.570 55.300 -0.154 0.000 1.114 302 M CB -1.023 31.553 32.600 -0.039 0.000 1.361 302 M HN 0.234 nan 8.290 nan 0.000 0.408 303 I N -2.173 118.402 120.570 0.008 0.000 3.059 303 I HA -0.030 4.026 4.170 -0.191 0.000 0.270 303 I C 1.907 178.053 176.117 0.048 0.000 1.238 303 I CA 1.362 62.714 61.300 0.088 0.000 1.478 303 I CB -0.558 37.501 38.000 0.098 0.000 1.097 303 I HN 0.253 nan 8.210 nan 0.000 0.455 304 T N -3.386 111.176 114.554 0.014 0.000 2.969 304 T HA 0.451 4.686 4.350 -0.191 0.000 0.250 304 T C 1.690 176.394 174.700 0.006 0.000 1.021 304 T CA 0.455 62.566 62.100 0.019 0.000 1.003 304 T CB 0.388 69.262 68.868 0.010 0.000 1.040 304 T HN 0.613 nan 8.240 nan 0.000 0.492 305 G N 1.185 109.972 108.800 -0.023 0.000 2.179 305 G HA2 -0.236 3.609 3.960 -0.191 0.000 0.260 305 G HA3 -0.236 3.609 3.960 -0.191 0.000 0.260 305 G C 0.078 174.974 174.900 -0.007 0.000 0.977 305 G CA 0.050 45.133 45.100 -0.029 0.000 0.641 305 G HN 0.747 nan 8.290 nan 0.000 0.533 306 V N 1.775 121.692 119.914 0.005 0.000 2.488 306 V HA 0.352 4.357 4.120 -0.191 0.000 0.277 306 V C 0.395 176.507 176.094 0.030 0.000 1.046 306 V CA -0.534 61.775 62.300 0.015 0.000 0.986 306 V CB 1.716 33.548 31.823 0.015 0.000 0.989 306 V HN 0.345 nan 8.190 nan 0.000 0.475 307 D N 4.490 124.907 120.400 0.029 0.000 2.352 307 D HA 0.169 4.695 4.640 -0.191 0.000 0.245 307 D C 0.943 177.269 176.300 0.044 0.000 1.224 307 D CA -0.048 53.978 54.000 0.043 0.000 0.879 307 D CB 1.271 42.088 40.800 0.030 0.000 1.057 307 D HN 0.460 nan 8.370 nan 0.000 0.491 308 L N 4.172 125.436 121.223 0.068 0.000 2.141 308 L HA -0.162 4.064 4.340 -0.191 0.000 0.209 308 L C 2.162 179.025 176.870 -0.011 0.000 1.094 308 L CA 0.525 55.387 54.840 0.036 0.000 0.763 308 L CB -0.117 41.978 42.059 0.060 0.000 0.908 308 L HN 0.540 nan 8.230 nan 0.000 0.437 309 I N -0.200 120.354 120.570 -0.026 0.000 2.286 309 I HA -0.213 3.842 4.170 -0.191 0.000 0.245 309 I C 2.402 178.528 176.117 0.015 0.000 1.104 309 I CA 1.376 62.665 61.300 -0.017 0.000 1.397 309 I CB -0.995 36.971 38.000 -0.055 0.000 1.072 309 I HN 0.283 nan 8.210 nan 0.000 0.417 310 K N 0.705 121.112 120.400 0.012 0.000 2.103 310 K HA -0.179 4.027 4.320 -0.191 0.000 0.207 310 K C 1.935 178.539 176.600 0.008 0.000 1.048 310 K CA 1.057 57.350 56.287 0.012 0.000 0.930 310 K CB -0.039 32.468 32.500 0.012 0.000 0.716 310 K HN 0.291 nan 8.250 nan 0.000 0.444 311 E N 1.119 121.324 120.200 0.008 0.000 2.106 311 E HA -0.161 4.075 4.350 -0.191 0.000 0.192 311 E C 2.038 178.634 176.600 -0.007 0.000 0.984 311 E CA 1.037 57.440 56.400 0.004 0.000 0.806 311 E CB -0.087 29.620 29.700 0.012 0.000 0.750 311 E HN 0.388 nan 8.360 nan 0.000 0.458 312 Q N 0.206 120.000 119.800 -0.011 0.000 2.096 312 Q HA -0.100 4.126 4.340 -0.191 0.000 0.204 312 Q C 2.444 178.407 176.000 -0.061 0.000 0.982 312 Q CA 1.014 56.789 55.803 -0.047 0.000 0.850 312 Q CB -0.142 28.567 28.738 -0.050 0.000 0.901 312 Q HN 0.273 nan 8.270 nan 0.000 0.422 313 L N -0.056 121.154 121.223 -0.021 0.000 2.056 313 L HA -0.169 4.056 4.340 -0.191 0.000 0.207 313 L C 2.501 179.359 176.870 -0.020 0.000 1.078 313 L CA 1.122 55.952 54.840 -0.016 0.000 0.749 313 L CB -0.356 41.710 42.059 0.012 0.000 0.901 313 L HN 0.147 nan 8.230 nan 0.000 0.433 314 R N 0.144 120.636 120.500 -0.014 0.000 2.075 314 R HA -0.102 4.124 4.340 -0.191 0.000 0.232 314 R C 2.300 178.589 176.300 -0.019 0.000 1.126 314 R CA 1.320 57.413 56.100 -0.012 0.000 0.963 314 R CB -0.408 29.889 30.300 -0.006 0.000 0.858 314 R HN 0.300 nan 8.270 nan 0.000 0.435 315 I N 0.743 121.297 120.570 -0.026 0.000 2.179 315 I HA -0.262 3.793 4.170 -0.191 0.000 0.242 315 I C 2.619 178.709 176.117 -0.044 0.000 1.088 315 I CA 1.363 62.643 61.300 -0.033 0.000 1.357 315 I CB -0.425 37.553 38.000 -0.037 0.000 1.051 315 I HN 0.177 nan 8.210 nan 0.000 0.409 316 A N 0.628 123.411 122.820 -0.061 0.000 1.978 316 A HA -0.143 4.062 4.320 -0.191 0.000 0.220 316 A C 2.413 179.976 177.584 -0.036 0.000 1.170 316 A CA 1.774 53.773 52.037 -0.065 0.000 0.636 316 A CB -0.764 18.178 19.000 -0.097 0.000 0.810 316 A HN 0.454 nan 8.150 nan 0.000 0.448 317 A N -2.017 120.788 122.820 -0.026 0.000 2.168 317 A HA 0.375 4.581 4.320 -0.191 0.000 0.215 317 A C 1.860 179.436 177.584 -0.014 0.000 1.152 317 A CA 1.373 53.401 52.037 -0.015 0.000 0.716 317 A CB -0.804 18.190 19.000 -0.010 0.000 0.794 317 A HN 1.886 nan 8.150 nan 0.000 0.465 318 G N -1.709 107.081 108.800 -0.018 0.000 2.159 318 G HA2 -0.214 3.631 3.960 -0.191 0.000 0.227 318 G HA3 -0.214 3.631 3.960 -0.191 0.000 0.227 318 G C 0.028 174.921 174.900 -0.013 0.000 0.986 318 G CA 0.151 45.242 45.100 -0.016 0.000 0.651 318 G HN 0.576 nan 8.290 nan 0.000 0.523 319 Q N 1.082 120.875 119.800 -0.012 0.000 2.304 319 Q HA 0.414 4.640 4.340 -0.191 0.000 0.260 319 Q C -2.127 173.868 176.000 -0.008 0.000 0.965 319 Q CA -1.471 54.327 55.803 -0.009 0.000 0.898 319 Q CB 1.163 29.897 28.738 -0.007 0.000 1.196 319 Q HN 0.264 nan 8.270 nan 0.000 0.402 320 P HA 0.027 nan 4.420 nan 0.000 0.274 320 P C -0.681 176.618 177.300 -0.002 0.000 1.246 320 P CA -0.350 62.748 63.100 -0.003 0.000 0.795 320 P CB 0.558 32.257 31.700 -0.002 0.000 1.006 321 L N 1.222 122.446 121.223 0.001 0.000 2.584 321 L HA -0.033 4.192 4.340 -0.191 0.000 0.272 321 L C 1.773 178.642 176.870 -0.002 0.000 1.195 321 L CA 0.397 55.238 54.840 0.001 0.000 0.920 321 L CB 0.025 42.087 42.059 0.005 0.000 1.173 321 L HN 0.535 nan 8.230 nan 0.000 0.489 322 S N 3.985 119.683 115.700 -0.003 0.000 2.425 322 S HA 0.077 4.433 4.470 -0.191 0.000 0.225 322 S C 0.741 175.337 174.600 -0.007 0.000 1.024 322 S CA -0.105 58.092 58.200 -0.004 0.000 0.951 322 S CB -0.061 63.138 63.200 -0.002 0.000 0.796 322 S HN 0.456 nan 8.310 nan 0.000 0.498 323 I N 2.659 123.223 120.570 -0.010 0.000 2.533 323 I HA 0.185 4.241 4.170 -0.191 0.000 0.284 323 I C 0.163 176.260 176.117 -0.033 0.000 1.109 323 I CA -0.074 61.214 61.300 -0.020 0.000 1.412 323 I CB 0.597 38.583 38.000 -0.023 0.000 1.396 323 I HN 0.108 nan 8.210 nan 0.000 0.543 324 K N 4.416 124.791 120.400 -0.041 0.000 2.110 324 K HA 0.198 4.403 4.320 -0.191 0.000 0.263 324 K C 0.595 177.133 176.600 -0.103 0.000 0.975 324 K CA -0.659 55.596 56.287 -0.055 0.000 0.895 324 K CB 1.281 33.759 32.500 -0.037 0.000 1.060 324 K HN 0.337 nan 8.250 nan 0.000 0.448 325 Q N 1.903 121.626 119.800 -0.128 0.000 2.133 325 Q HA -0.240 3.985 4.340 -0.191 0.000 0.208 325 Q C 1.331 177.185 176.000 -0.243 0.000 0.991 325 Q CA 1.957 57.627 55.803 -0.223 0.000 0.867 325 Q CB 0.058 28.680 28.738 -0.194 0.000 0.911 325 Q HN 0.626 nan 8.270 nan 0.000 0.417 326 E N -0.136 119.971 120.200 -0.156 0.000 2.409 326 E HA -0.184 4.052 4.350 -0.191 0.000 0.198 326 E C 0.924 177.417 176.600 -0.179 0.000 1.024 326 E CA 1.106 57.422 56.400 -0.140 0.000 0.861 326 E CB -0.174 29.499 29.700 -0.045 0.000 0.788 326 E HN 0.620 nan 8.360 nan 0.000 0.521 327 E N 0.691 120.797 120.200 -0.156 0.000 2.474 327 E HA 0.093 4.328 4.350 -0.191 0.000 0.194 327 E C -0.123 176.364 176.600 -0.189 0.000 1.041 327 E CA -0.065 56.297 56.400 -0.063 0.000 0.874 327 E CB 0.833 30.532 29.700 -0.002 0.000 0.914 327 E HN -0.022 nan 8.360 nan 0.000 0.498 328 V N 2.394 122.083 119.914 -0.374 0.000 2.389 328 V HA 0.118 4.124 4.120 -0.191 0.000 0.264 328 V C -0.668 175.132 176.094 -0.490 0.000 1.049 328 V CA -0.137 61.970 62.300 -0.321 0.000 0.932 328 V CB -0.052 31.594 31.823 -0.294 0.000 1.011 328 V HN 0.172 nan 8.190 nan 0.000 0.475 329 H N 2.045 121.094 119.070 -0.035 0.000 2.529 329 H HA 0.522 4.965 4.556 -0.189 0.000 0.348 329 H C -0.479 174.853 175.328 0.007 0.000 1.079 329 H CA -0.749 55.293 56.048 -0.011 0.000 1.198 329 H CB 1.891 31.652 29.762 -0.001 0.000 1.521 329 H HN 0.419 nan 8.280 nan 0.000 0.514 330 V N 4.062 124.047 119.914 0.120 0.000 2.455 330 V HA 0.229 4.234 4.120 -0.191 0.000 0.273 330 V C 0.274 176.438 176.094 0.116 0.000 1.045 330 V CA -0.023 62.334 62.300 0.095 0.000 0.976 330 V CB 0.375 32.239 31.823 0.069 0.000 0.993 330 V HN 0.683 nan 8.190 nan 0.000 0.475 331 R N 3.820 124.398 120.500 0.130 0.000 2.502 331 R HA 0.604 4.830 4.340 -0.191 0.000 0.300 331 R C 0.346 176.793 176.300 0.245 0.000 0.984 331 R CA 0.511 56.703 56.100 0.155 0.000 0.882 331 R CB 1.631 32.016 30.300 0.141 0.000 1.180 331 R HN 1.010 nan 8.270 nan 0.000 0.444 332 G N 2.286 111.183 108.800 0.161 0.000 2.598 332 G HA2 -0.308 3.538 3.960 -0.191 0.000 0.244 332 G HA3 -0.308 3.538 3.960 -0.191 0.000 0.244 332 G C -1.195 173.738 174.900 0.056 0.000 1.302 332 G CA 0.180 45.302 45.100 0.036 0.000 0.903 332 G HN 0.832 nan 8.290 nan 0.000 0.575 333 H N -0.823 118.107 119.070 -0.233 0.000 2.996 333 H HA 0.705 5.148 4.556 -0.188 0.000 0.368 333 H C -0.063 175.220 175.328 -0.075 0.000 1.185 333 H CA 0.334 56.321 56.048 -0.102 0.000 1.160 333 H CB 1.689 31.375 29.762 -0.127 0.000 1.820 333 H HN 1.420 nan 8.280 nan 0.000 0.547 334 A N 3.200 126.016 122.820 -0.007 0.000 2.449 334 A HA 0.670 4.876 4.320 -0.191 0.000 0.302 334 A C -1.510 176.153 177.584 0.133 0.000 1.048 334 A CA -0.570 51.543 52.037 0.127 0.000 0.708 334 A CB 1.396 20.488 19.000 0.154 0.000 1.274 334 A HN 0.419 nan 8.150 nan 0.000 0.410 335 V N 1.377 121.392 119.914 0.168 0.000 2.604 335 V HA 0.580 4.586 4.120 -0.191 0.000 0.305 335 V C -0.206 175.962 176.094 0.124 0.000 1.043 335 V CA -0.537 61.873 62.300 0.182 0.000 0.888 335 V CB 1.777 33.746 31.823 0.245 0.000 0.995 335 V HN 0.971 nan 8.190 nan 0.000 0.429 336 E N 2.559 122.817 120.200 0.097 0.000 2.199 336 E HA 0.499 4.735 4.350 -0.191 0.000 0.265 336 E C -1.621 175.009 176.600 0.050 0.000 0.882 336 E CA -0.435 56.002 56.400 0.061 0.000 0.759 336 E CB 1.685 31.397 29.700 0.020 0.000 1.148 336 E HN 0.756 nan 8.360 nan 0.000 0.412 337 C N 4.689 124.023 119.300 0.057 0.000 2.281 337 C HA 0.462 4.808 4.460 -0.191 0.000 0.325 337 C C 0.180 175.201 174.990 0.052 0.000 1.282 337 C CA -0.707 58.336 59.018 0.042 0.000 1.640 337 C CB 0.214 27.984 27.740 0.051 0.000 2.288 337 C HN 0.718 nan 8.230 nan 0.000 0.507 338 R N 2.990 123.505 120.500 0.026 0.000 2.438 338 R HA 0.429 4.654 4.340 -0.191 0.000 0.287 338 R C -0.468 175.866 176.300 0.057 0.000 1.077 338 R CA -0.160 55.955 56.100 0.025 0.000 1.034 338 R CB 0.498 30.802 30.300 0.005 0.000 0.993 338 R HN 0.548 nan 8.270 nan 0.000 0.459 339 I N 3.447 124.065 120.570 0.080 0.000 2.330 339 I HA 0.226 4.282 4.170 -0.191 0.000 0.289 339 I C -0.420 175.754 176.117 0.095 0.000 1.001 339 I CA -0.661 60.715 61.300 0.127 0.000 1.193 339 I CB 1.013 39.172 38.000 0.264 0.000 1.345 339 I HN 0.559 nan 8.210 nan 0.000 0.461 340 N N 3.826 122.572 118.700 0.077 0.000 2.314 340 N HA 0.594 5.220 4.740 -0.191 0.000 0.304 340 N C -0.145 175.405 175.510 0.066 0.000 1.073 340 N CA -0.563 52.528 53.050 0.069 0.000 0.822 340 N CB 2.069 40.587 38.487 0.052 0.000 1.280 340 N HN 0.667 nan 8.380 nan 0.000 0.489 341 A N 1.850 124.713 122.820 0.071 0.000 2.922 341 A HA 0.363 4.569 4.320 -0.191 0.000 0.298 341 A C -0.339 177.271 177.584 0.043 0.000 1.588 341 A CA -0.063 52.009 52.037 0.059 0.000 1.288 341 A CB -0.838 18.202 19.000 0.067 0.000 1.130 341 A HN 0.802 nan 8.150 nan 0.000 0.557 342 E N 0.460 120.676 120.200 0.027 0.000 2.416 342 E HA 0.329 4.564 4.350 -0.191 0.000 0.280 342 E C -1.820 174.770 176.600 -0.017 0.000 1.055 342 E CA -0.981 55.428 56.400 0.014 0.000 0.825 342 E CB 0.785 30.499 29.700 0.024 0.000 1.312 342 E HN 0.123 nan 8.360 nan 0.000 0.452 343 D N 1.761 122.142 120.400 -0.030 0.000 2.280 343 D HA 0.182 4.708 4.640 -0.191 0.000 0.243 343 D C -1.490 174.724 176.300 -0.142 0.000 1.129 343 D CA -2.341 51.624 54.000 -0.059 0.000 0.848 343 D CB 1.620 42.397 40.800 -0.037 0.000 1.107 343 D HN 0.214 nan 8.370 nan 0.000 0.471 344 P HA -0.107 nan 4.420 nan 0.000 0.217 344 P C 0.886 177.937 177.300 -0.415 0.000 1.151 344 P CA 0.742 63.646 63.100 -0.327 0.000 0.828 344 P CB 0.549 32.120 31.700 -0.215 0.000 0.788 345 N N -0.023 118.544 118.700 -0.221 0.000 2.069 345 N HA -0.104 4.522 4.740 -0.191 0.000 0.191 345 N C 1.812 177.257 175.510 -0.108 0.000 1.031 345 N CA 2.403 55.364 53.050 -0.148 0.000 0.852 345 N CB -1.220 37.221 38.487 -0.076 0.000 1.018 345 N HN 0.345 nan 8.380 nan 0.000 0.423 346 T N -3.736 110.775 114.554 -0.072 0.000 3.014 346 T HA 0.191 4.427 4.350 -0.191 0.000 0.250 346 T C 0.694 175.498 174.700 0.174 0.000 1.060 346 T CA -0.202 61.925 62.100 0.045 0.000 1.040 346 T CB -0.180 68.709 68.868 0.034 0.000 0.971 346 T HN 0.169 nan 8.240 nan 0.000 0.497 347 F N -0.943 119.005 119.950 -0.004 0.000 2.840 347 F HA -0.142 4.270 4.527 -0.193 0.000 0.310 347 F C 0.212 176.011 175.800 -0.001 0.000 0.688 347 F CA -0.140 57.858 58.000 -0.002 0.000 1.286 347 F CB -1.816 37.182 39.000 -0.004 0.000 1.612 347 F HN 0.295 nan 8.300 nan 0.000 0.335 348 L N 3.644 124.934 121.223 0.111 0.000 2.433 348 L HA 0.366 4.592 4.340 -0.191 0.000 0.275 348 L C -1.895 175.004 176.870 0.048 0.000 1.128 348 L CA -1.363 53.518 54.840 0.068 0.000 0.875 348 L CB 0.071 42.153 42.059 0.038 0.000 1.171 348 L HN -0.294 nan 8.230 nan 0.000 0.463 349 P HA 0.043 nan 4.420 nan 0.000 0.268 349 P C -0.885 176.422 177.300 0.012 0.000 1.205 349 P CA -0.043 63.078 63.100 0.035 0.000 0.771 349 P CB 0.748 32.465 31.700 0.029 0.000 0.858 350 S N 2.751 118.458 115.700 0.012 0.000 2.222 350 S HA 0.338 4.694 4.470 -0.191 0.000 0.173 350 S C -2.314 172.281 174.600 -0.007 0.000 1.466 350 S CA -1.761 56.439 58.200 0.000 0.000 1.184 350 S CB -0.524 62.679 63.200 0.006 0.000 1.168 350 S HN 0.248 nan 8.310 nan 0.000 0.475 351 P HA 0.593 nan 4.420 nan 0.000 0.272 351 P C 0.352 177.615 177.300 -0.063 0.000 1.240 351 P CA 0.312 63.382 63.100 -0.051 0.000 0.791 351 P CB 0.817 32.456 31.700 -0.101 0.000 0.978 352 G N -0.517 108.233 108.800 -0.084 0.000 2.359 352 G HA2 0.070 3.915 3.960 -0.191 0.000 0.314 352 G HA3 0.070 3.915 3.960 -0.191 0.000 0.314 352 G C -1.535 173.303 174.900 -0.104 0.000 1.364 352 G CA -0.902 44.147 45.100 -0.084 0.000 0.978 352 G HN 0.656 nan 8.290 nan 0.000 0.615 353 K N 0.032 120.379 120.400 -0.088 0.000 2.322 353 K HA 0.491 4.696 4.320 -0.191 0.000 0.283 353 K C 0.237 176.811 176.600 -0.043 0.000 1.042 353 K CA -0.441 55.791 56.287 -0.090 0.000 0.958 353 K CB 0.265 32.730 32.500 -0.059 0.000 0.984 353 K HN 0.343 nan 8.250 nan 0.000 0.473 354 I N 5.223 125.771 120.570 -0.037 0.000 2.308 354 I HA -0.019 4.037 4.170 -0.191 0.000 0.293 354 I C 1.524 177.673 176.117 0.052 0.000 1.078 354 I CA -0.211 61.104 61.300 0.025 0.000 1.292 354 I CB 1.157 39.181 38.000 0.039 0.000 1.423 354 I HN 0.837 nan 8.210 nan 0.000 0.493 355 T N 2.872 117.461 114.554 0.058 0.000 3.014 355 T HA 0.047 4.283 4.350 -0.191 0.000 0.263 355 T C 0.900 175.653 174.700 0.089 0.000 1.078 355 T CA 0.295 62.433 62.100 0.062 0.000 1.135 355 T CB 0.186 69.078 68.868 0.041 0.000 0.895 355 T HN 0.527 nan 8.240 nan 0.000 0.480 356 R N -0.392 120.175 120.500 0.112 0.000 2.522 356 R HA 0.596 4.822 4.340 -0.191 0.000 0.283 356 R C -2.329 174.095 176.300 0.207 0.000 1.074 356 R CA -0.977 55.200 56.100 0.128 0.000 0.925 356 R CB 1.570 31.911 30.300 0.069 0.000 1.205 356 R HN 0.306 nan 8.270 nan 0.000 0.436 357 F N 3.079 123.069 119.950 0.068 0.000 2.569 357 F HA 0.479 4.892 4.527 -0.191 0.000 0.312 357 F C -1.524 174.328 175.800 0.087 0.000 1.109 357 F CA -0.583 57.454 58.000 0.062 0.000 0.919 357 F CB 1.864 40.908 39.000 0.073 0.000 1.211 357 F HN 0.720 nan 8.300 nan 0.000 0.446 358 H N 3.962 122.319 119.070 -1.188 0.000 3.149 358 H HA 0.657 5.099 4.556 -0.190 0.000 0.334 358 H C -1.455 173.151 175.328 -1.203 0.000 1.000 358 H CA -0.315 55.154 56.048 -0.965 0.000 1.415 358 H CB 1.493 30.991 29.762 -0.441 0.000 1.819 358 H HN 0.906 nan 8.280 nan 0.000 0.486 359 A N 6.045 127.972 122.820 -1.489 0.000 2.327 359 A HA 0.502 4.708 4.320 -0.191 0.000 0.283 359 A C -2.306 174.841 177.584 -0.729 0.000 1.127 359 A CA -1.375 49.980 52.037 -1.138 0.000 0.810 359 A CB 0.030 18.540 19.000 -0.817 0.000 1.066 359 A HN 0.597 nan 8.150 nan 0.000 0.492 360 P HA 0.458 nan 4.420 nan 0.000 0.274 360 P C 0.177 177.400 177.300 -0.128 0.000 1.246 360 P CA 0.118 63.081 63.100 -0.227 0.000 0.795 360 P CB 1.334 32.943 31.700 -0.152 0.000 1.006 361 G N -1.752 107.023 108.800 -0.040 0.000 3.022 361 G HA2 0.729 4.575 3.960 -0.191 0.000 0.284 361 G HA3 0.729 4.575 3.960 -0.191 0.000 0.284 361 G C -0.500 174.434 174.900 0.057 0.000 1.375 361 G CA -0.542 44.567 45.100 0.016 0.000 0.902 361 G HN 0.826 nan 8.290 nan 0.000 0.538 362 G N -1.962 106.891 108.800 0.087 0.000 2.479 362 G HA2 0.373 4.219 3.960 -0.191 0.000 0.686 362 G HA3 0.373 4.219 3.960 -0.191 0.000 0.686 362 G C -0.779 174.249 174.900 0.214 0.000 1.295 362 G CA -0.392 44.786 45.100 0.130 0.000 0.922 362 G HN 1.413 nan 8.290 nan 0.000 0.582 363 F N 2.161 122.143 119.950 0.053 0.000 2.543 363 F HA 0.467 4.880 4.527 -0.189 0.000 0.375 363 F C 1.609 177.467 175.800 0.098 0.000 1.075 363 F CA 0.732 58.775 58.000 0.070 0.000 1.225 363 F CB 0.537 39.575 39.000 0.062 0.000 1.099 363 F HN 2.201 nan 8.300 nan 0.000 0.561 364 G N 3.907 112.754 108.800 0.079 0.000 2.148 364 G HA2 -0.186 3.659 3.960 -0.191 0.000 0.254 364 G HA3 -0.186 3.659 3.960 -0.191 0.000 0.254 364 G C -0.481 174.474 174.900 0.091 0.000 0.981 364 G CA 0.156 45.254 45.100 -0.003 0.000 0.670 364 G HN 0.771 nan 8.290 nan 0.000 0.528 365 V N 0.834 120.821 119.914 0.121 0.000 2.370 365 V HA 0.643 4.649 4.120 -0.191 0.000 0.279 365 V C 0.581 176.762 176.094 0.146 0.000 1.029 365 V CA -0.580 61.795 62.300 0.126 0.000 0.870 365 V CB 1.562 33.451 31.823 0.111 0.000 0.984 365 V HN 0.434 nan 8.190 nan 0.000 0.451 366 R N 5.147 125.742 120.500 0.158 0.000 2.409 366 R HA 0.315 4.540 4.340 -0.191 0.000 0.313 366 R C -1.318 175.126 176.300 0.240 0.000 0.953 366 R CA -0.564 55.630 56.100 0.158 0.000 0.849 366 R CB 1.259 31.614 30.300 0.091 0.000 1.171 366 R HN 0.847 nan 8.270 nan 0.000 0.458 367 W N 6.489 127.815 121.300 0.043 0.000 2.329 367 W HA 0.315 4.864 4.660 -0.186 0.000 0.312 367 W C -1.218 175.331 176.519 0.051 0.000 1.054 367 W CA -0.571 56.806 57.345 0.054 0.000 1.245 367 W CB 1.604 31.106 29.460 0.071 0.000 1.255 367 W HN 0.519 nan 8.180 nan 0.000 0.436 368 E N 4.927 124.774 120.200 -0.587 0.000 2.256 368 E HA 0.242 4.478 4.350 -0.191 0.000 0.243 368 E C -1.037 175.079 176.600 -0.807 0.000 0.925 368 E CA -0.148 55.941 56.400 -0.518 0.000 0.748 368 E CB 1.715 31.252 29.700 -0.272 0.000 1.206 368 E HN 0.311 nan 8.360 nan 0.000 0.428 369 S N 1.389 116.627 115.700 -0.770 0.000 2.542 369 S HA 0.163 4.519 4.470 -0.191 0.000 0.276 369 S C 0.371 174.822 174.600 -0.249 0.000 1.148 369 S CA -0.655 57.204 58.200 -0.567 0.000 0.886 369 S CB 0.588 63.275 63.200 -0.854 0.000 1.109 369 S HN 0.594 nan 8.310 nan 0.000 0.458 370 H N 3.473 122.397 119.070 -0.243 0.000 2.551 370 H HA 0.243 4.684 4.556 -0.191 0.000 0.266 370 H C 1.092 176.250 175.328 -0.283 0.000 0.964 370 H CA 0.305 56.229 56.048 -0.206 0.000 1.180 370 H CB -0.727 28.902 29.762 -0.220 0.000 1.408 370 H HN 0.686 nan 8.280 nan 0.000 0.563 371 I N 0.090 120.180 120.570 -0.800 0.000 2.813 371 I HA 0.265 4.321 4.170 -0.191 0.000 0.287 371 I C -0.623 175.139 176.117 -0.592 0.000 1.196 371 I CA -0.602 60.212 61.300 -0.810 0.000 1.421 371 I CB 0.413 38.002 38.000 -0.686 0.000 1.365 371 I HN 0.094 nan 8.210 nan 0.000 0.591 372 Y N 3.219 123.241 120.300 -0.463 0.000 2.638 372 Y HA 0.753 5.188 4.550 -0.191 0.000 0.335 372 Y C -0.581 175.343 175.900 0.039 0.000 1.155 372 Y CA -1.473 56.510 58.100 -0.195 0.000 1.046 372 Y CB 0.500 38.935 38.460 -0.042 0.000 1.303 372 Y HN 0.827 nan 8.280 nan 0.000 0.460 373 A N 1.232 124.278 122.820 0.376 0.000 2.524 373 A HA 0.469 4.675 4.320 -0.191 0.000 0.250 373 A C 1.367 179.108 177.584 0.262 0.000 1.078 373 A CA 0.919 53.130 52.037 0.291 0.000 0.761 373 A CB -1.213 17.960 19.000 0.289 0.000 1.012 373 A HN 2.253 nan 8.150 nan 0.000 0.500 374 G N 0.845 109.726 108.800 0.134 0.000 2.234 374 G HA2 -0.267 3.579 3.960 -0.191 0.000 0.235 374 G HA3 -0.267 3.579 3.960 -0.191 0.000 0.235 374 G C 0.225 175.131 174.900 0.009 0.000 0.997 374 G CA 0.375 45.541 45.100 0.109 0.000 0.623 374 G HN 1.543 nan 8.290 nan 0.000 0.514 375 Y N 2.951 123.034 120.300 -0.361 0.000 2.511 375 Y HA 0.515 4.950 4.550 -0.191 0.000 0.332 375 Y C 0.491 176.239 175.900 -0.253 0.000 1.177 375 Y CA 0.876 58.635 58.100 -0.568 0.000 1.422 375 Y CB 0.869 38.591 38.460 -1.230 0.000 1.271 375 Y HN 0.087 nan 8.280 nan 0.000 0.550 376 T N 6.494 120.488 114.554 -0.933 0.000 2.767 376 T HA 0.331 4.567 4.350 -0.191 0.000 0.284 376 T C -0.744 173.385 174.700 -0.952 0.000 0.973 376 T CA -0.650 61.052 62.100 -0.663 0.000 0.996 376 T CB 0.698 69.359 68.868 -0.344 0.000 0.927 376 T HN 0.467 nan 8.240 nan 0.000 0.456 377 V N 7.503 127.148 119.914 -0.449 0.000 2.415 377 V HA 0.194 4.200 4.120 -0.191 0.000 0.267 377 V C -1.951 174.095 176.094 -0.081 0.000 1.042 377 V CA -1.660 60.559 62.300 -0.136 0.000 1.000 377 V CB 0.104 31.944 31.823 0.028 0.000 1.015 377 V HN 0.703 nan 8.190 nan 0.000 0.478 378 P HA 0.193 nan 4.420 nan 0.000 0.271 378 P C -1.967 175.229 177.300 -0.173 0.000 1.218 378 P CA -1.543 61.556 63.100 -0.002 0.000 0.780 378 P CB 0.211 32.114 31.700 0.338 0.000 0.901 379 P HA -0.067 nan 4.420 nan 0.000 0.236 379 P C 0.529 177.518 177.300 -0.518 0.000 1.177 379 P CA 1.172 63.980 63.100 -0.487 0.000 0.773 379 P CB -0.136 31.245 31.700 -0.530 0.000 0.878 380 Y N -1.452 118.641 120.300 -0.346 0.000 2.516 380 Y HA 0.032 4.466 4.550 -0.192 0.000 0.291 380 Y C 1.063 176.549 175.900 -0.690 0.000 1.131 380 Y CA 0.139 57.872 58.100 -0.613 0.000 1.281 380 Y CB -0.682 37.234 38.460 -0.906 0.000 1.013 380 Y HN -0.058 nan 8.280 nan 0.000 0.554 381 Y N -0.462 119.960 120.300 0.203 0.000 2.686 381 Y HA 0.208 4.643 4.550 -0.191 0.000 0.330 381 Y C 0.361 176.326 175.900 0.109 0.000 1.082 381 Y CA -2.274 55.937 58.100 0.184 0.000 1.158 381 Y CB 0.289 38.883 38.460 0.224 0.000 1.333 381 Y HN -0.143 nan 8.280 nan 0.000 0.519 382 D N 0.011 120.572 120.400 0.268 0.000 2.390 382 D HA -0.075 4.450 4.640 -0.191 0.000 0.236 382 D C 0.962 177.355 176.300 0.155 0.000 1.189 382 D CA 0.727 54.818 54.000 0.152 0.000 0.887 382 D CB 1.490 42.351 40.800 0.101 0.000 1.198 382 D HN 0.691 nan 8.370 nan 0.000 0.444 383 S N 2.406 118.175 115.700 0.116 0.000 2.453 383 S HA -0.125 4.230 4.470 -0.191 0.000 0.231 383 S C 1.452 176.121 174.600 0.115 0.000 1.005 383 S CA -0.068 58.196 58.200 0.108 0.000 0.949 383 S CB -0.256 62.996 63.200 0.088 0.000 0.774 383 S HN 0.615 nan 8.310 nan 0.000 0.510 384 M N 2.932 122.600 119.600 0.114 0.000 2.435 384 M HA 0.187 4.552 4.480 -0.191 0.000 0.338 384 M C 0.741 177.129 176.300 0.146 0.000 1.628 384 M CA 0.113 55.477 55.300 0.107 0.000 1.215 384 M CB 0.250 32.899 32.600 0.082 0.000 1.905 384 M HN 0.529 nan 8.290 nan 0.000 0.457 385 I N 1.218 121.861 120.570 0.122 0.000 3.854 385 I HA 0.510 4.566 4.170 -0.191 0.000 0.312 385 I C 0.655 176.760 176.117 -0.019 0.000 1.273 385 I CA -0.091 61.277 61.300 0.113 0.000 1.298 385 I CB 0.314 38.349 38.000 0.059 0.000 1.071 385 I HN 0.613 nan 8.210 nan 0.000 0.428 386 G N 1.233 110.002 108.800 -0.050 0.000 2.506 386 G HA2 0.537 4.382 3.960 -0.191 0.000 0.292 386 G HA3 0.537 4.382 3.960 -0.191 0.000 0.292 386 G C -1.955 172.814 174.900 -0.218 0.000 1.425 386 G CA -0.909 44.019 45.100 -0.288 0.000 0.788 386 G HN 0.116 nan 8.290 nan 0.000 0.490 387 K N -0.267 119.903 120.400 -0.383 0.000 2.513 387 K HA 0.555 4.761 4.320 -0.191 0.000 0.251 387 K C -1.716 174.833 176.600 -0.084 0.000 0.939 387 K CA -0.846 55.351 56.287 -0.151 0.000 0.793 387 K CB 2.954 35.382 32.500 -0.120 0.000 1.241 387 K HN 0.342 nan 8.250 nan 0.000 0.431 388 L N 4.187 125.510 121.223 0.165 0.000 2.280 388 L HA 0.503 4.729 4.340 -0.191 0.000 0.287 388 L C -1.468 175.503 176.870 0.168 0.000 1.023 388 L CA -0.542 54.488 54.840 0.317 0.000 0.819 388 L CB 0.764 43.065 42.059 0.403 0.000 1.212 388 L HN 0.565 nan 8.230 nan 0.000 0.420 389 I N 5.018 125.676 120.570 0.147 0.000 2.389 389 I HA 0.415 4.470 4.170 -0.191 0.000 0.288 389 I C -0.682 175.510 176.117 0.124 0.000 0.999 389 I CA -0.045 61.317 61.300 0.103 0.000 1.129 389 I CB 1.530 39.560 38.000 0.051 0.000 1.288 389 I HN 0.500 nan 8.210 nan 0.000 0.444 390 C N 5.489 124.863 119.300 0.123 0.000 2.379 390 C HA 0.539 4.884 4.460 -0.191 0.000 0.323 390 C C -0.504 174.568 174.990 0.138 0.000 1.262 390 C CA -0.810 58.279 59.018 0.118 0.000 1.581 390 C CB 0.844 28.638 27.740 0.091 0.000 2.221 390 C HN 0.683 nan 8.230 nan 0.000 0.497 391 Y N 1.635 121.926 120.300 -0.014 0.000 2.468 391 Y HA 0.799 5.233 4.550 -0.193 0.000 0.342 391 Y C 0.165 176.005 175.900 -0.099 0.000 1.021 391 Y CA 0.108 58.185 58.100 -0.037 0.000 1.079 391 Y CB 1.643 40.071 38.460 -0.053 0.000 1.226 391 Y HN 0.829 nan 8.280 nan 0.000 0.460 392 G N 3.125 111.339 108.800 -0.977 0.000 2.684 392 G HA2 0.213 4.059 3.960 -0.191 0.000 0.290 392 G HA3 0.213 4.059 3.960 -0.191 0.000 0.290 392 G C -0.506 173.876 174.900 -0.863 0.000 1.425 392 G CA -0.556 44.091 45.100 -0.756 0.000 0.822 392 G HN 0.628 nan 8.290 nan 0.000 0.482 393 E N -0.607 119.334 120.200 -0.431 0.000 2.265 393 E HA -0.094 4.142 4.350 -0.191 0.000 0.196 393 E C 0.471 176.972 176.600 -0.164 0.000 0.996 393 E CA 1.232 57.496 56.400 -0.227 0.000 0.832 393 E CB -0.223 29.425 29.700 -0.087 0.000 0.756 393 E HN 0.532 nan 8.360 nan 0.000 0.491 394 N N -1.045 117.546 118.700 -0.181 0.000 2.647 394 N HA 0.186 4.811 4.740 -0.191 0.000 0.266 394 N C 0.204 175.595 175.510 -0.199 0.000 1.373 394 N CA -0.852 52.114 53.050 -0.140 0.000 0.807 394 N CB 1.191 39.607 38.487 -0.119 0.000 1.513 394 N HN -0.188 nan 8.380 nan 0.000 0.505 395 R N -0.559 119.738 120.500 -0.339 0.000 2.091 395 R HA -0.149 4.076 4.340 -0.191 0.000 0.238 395 R C 0.144 176.246 176.300 -0.329 0.000 1.136 395 R CA 2.006 57.737 56.100 -0.615 0.000 0.959 395 R CB -0.394 29.369 30.300 -0.894 0.000 0.856 395 R HN 0.635 nan 8.270 nan 0.000 0.437 396 D N -0.370 119.890 120.400 -0.234 0.000 2.144 396 D HA -0.125 4.401 4.640 -0.191 0.000 0.199 396 D C 1.894 178.130 176.300 -0.106 0.000 0.984 396 D CA 1.115 55.026 54.000 -0.149 0.000 0.834 396 D CB -0.099 40.630 40.800 -0.118 0.000 0.955 396 D HN 0.108 nan 8.370 nan 0.000 0.465 397 V N 1.264 121.106 119.914 -0.120 0.000 2.358 397 V HA -0.185 3.821 4.120 -0.191 0.000 0.246 397 V C 2.516 178.552 176.094 -0.097 0.000 1.047 397 V CA 1.656 63.892 62.300 -0.106 0.000 1.035 397 V CB -0.770 30.973 31.823 -0.133 0.000 0.658 397 V HN 0.174 nan 8.190 nan 0.000 0.452 398 A N 0.040 122.793 122.820 -0.112 0.000 1.902 398 A HA -0.177 4.028 4.320 -0.191 0.000 0.217 398 A C 2.178 179.772 177.584 0.017 0.000 1.181 398 A CA 1.953 53.961 52.037 -0.049 0.000 0.623 398 A CB -0.541 18.461 19.000 0.003 0.000 0.818 398 A HN 0.509 nan 8.150 nan 0.000 0.443 399 I N -0.304 120.274 120.570 0.014 0.000 2.202 399 I HA -0.253 3.802 4.170 -0.191 0.000 0.242 399 I C 2.981 179.130 176.117 0.054 0.000 1.091 399 I CA 1.007 62.353 61.300 0.077 0.000 1.368 399 I CB -0.355 37.694 38.000 0.082 0.000 1.058 399 I HN 0.344 nan 8.210 nan 0.000 0.410 400 A N 0.887 123.715 122.820 0.015 0.000 1.908 400 A HA -0.231 3.974 4.320 -0.191 0.000 0.218 400 A C 2.402 179.997 177.584 0.019 0.000 1.181 400 A CA 1.699 53.744 52.037 0.013 0.000 0.627 400 A CB -0.619 18.378 19.000 -0.005 0.000 0.818 400 A HN 0.321 nan 8.150 nan 0.000 0.445 401 R N -1.967 118.540 120.500 0.012 0.000 2.092 401 R HA -0.093 4.132 4.340 -0.191 0.000 0.231 401 R C 2.178 178.502 176.300 0.039 0.000 1.119 401 R CA 1.590 57.702 56.100 0.021 0.000 0.970 401 R CB -0.330 29.973 30.300 0.005 0.000 0.864 401 R HN 0.563 nan 8.270 nan 0.000 0.440 402 M N 1.256 120.887 119.600 0.051 0.000 2.132 402 M HA -0.113 4.253 4.480 -0.191 0.000 0.263 402 M C 1.586 177.914 176.300 0.047 0.000 1.065 402 M CA 1.767 57.105 55.300 0.064 0.000 1.122 402 M CB 0.054 32.706 32.600 0.087 0.000 1.365 402 M HN -0.138 nan 8.290 nan 0.000 0.411 403 K N -0.256 120.170 120.400 0.043 0.000 2.057 403 K HA -0.131 4.074 4.320 -0.191 0.000 0.207 403 K C 1.790 178.402 176.600 0.019 0.000 1.049 403 K CA 1.977 58.283 56.287 0.031 0.000 0.931 403 K CB -0.411 32.108 32.500 0.033 0.000 0.714 403 K HN 0.580 nan 8.250 nan 0.000 0.440 404 N N 0.306 119.018 118.700 0.020 0.000 2.142 404 N HA -0.123 4.503 4.740 -0.191 0.000 0.186 404 N C 1.874 177.388 175.510 0.007 0.000 1.023 404 N CA 0.731 53.789 53.050 0.014 0.000 0.852 404 N CB -0.075 38.423 38.487 0.019 0.000 0.998 404 N HN 0.157 nan 8.380 nan 0.000 0.424 405 A N 1.359 124.188 122.820 0.015 0.000 1.930 405 A HA -0.045 4.161 4.320 -0.191 0.000 0.217 405 A C 2.141 179.713 177.584 -0.021 0.000 1.175 405 A CA 0.908 52.947 52.037 0.002 0.000 0.627 405 A CB -0.640 18.380 19.000 0.033 0.000 0.815 405 A HN 0.154 nan 8.150 nan 0.000 0.443 406 L N -0.892 120.330 121.223 -0.001 0.000 2.131 406 L HA -0.229 3.996 4.340 -0.191 0.000 0.210 406 L C 2.768 179.623 176.870 -0.025 0.000 1.092 406 L CA 1.351 56.186 54.840 -0.008 0.000 0.759 406 L CB -0.397 41.668 42.059 0.010 0.000 0.903 406 L HN 0.473 nan 8.230 nan 0.000 0.435 407 Q N -0.529 119.258 119.800 -0.021 0.000 2.224 407 Q HA -0.187 4.038 4.340 -0.191 0.000 0.203 407 Q C 1.856 177.831 176.000 -0.041 0.000 0.970 407 Q CA 1.120 56.907 55.803 -0.026 0.000 0.865 407 Q CB 0.136 28.865 28.738 -0.016 0.000 0.922 407 Q HN 0.525 nan 8.270 nan 0.000 0.445 408 E N -0.088 120.083 120.200 -0.049 0.000 2.276 408 E HA -0.024 4.211 4.350 -0.191 0.000 0.193 408 E C -0.191 176.358 176.600 -0.085 0.000 0.983 408 E CA -0.236 56.133 56.400 -0.051 0.000 0.861 408 E CB 0.349 30.029 29.700 -0.033 0.000 0.817 408 E HN 0.070 nan 8.360 nan 0.000 0.485 409 L N 2.241 123.377 121.223 -0.145 0.000 2.530 409 L HA 0.130 4.356 4.340 -0.191 0.000 0.273 409 L C -0.690 176.087 176.870 -0.154 0.000 1.141 409 L CA 0.698 55.393 54.840 -0.241 0.000 0.905 409 L CB 0.024 41.937 42.059 -0.243 0.000 1.202 409 L HN -0.061 nan 8.230 nan 0.000 0.473 410 I N 6.970 127.427 120.570 -0.189 0.000 2.362 410 I HA 0.364 4.420 4.170 -0.191 0.000 0.289 410 I C -0.468 175.652 176.117 0.006 0.000 0.994 410 I CA -0.239 61.008 61.300 -0.087 0.000 1.158 410 I CB 1.123 39.077 38.000 -0.077 0.000 1.315 410 I HN 0.491 nan 8.210 nan 0.000 0.451 411 I N 5.689 126.315 120.570 0.095 0.000 2.542 411 I HA 0.297 4.353 4.170 -0.191 0.000 0.278 411 I C -1.189 174.993 176.117 0.109 0.000 1.069 411 I CA -0.482 60.932 61.300 0.191 0.000 1.100 411 I CB 1.114 39.246 38.000 0.221 0.000 1.204 411 I HN 0.416 nan 8.210 nan 0.000 0.470 412 D N 3.671 124.132 120.400 0.101 0.000 2.272 412 D HA 0.652 5.178 4.640 -0.191 0.000 0.247 412 D C 0.999 177.332 176.300 0.055 0.000 0.990 412 D CA 0.206 54.243 54.000 0.061 0.000 0.931 412 D CB 2.208 43.036 40.800 0.046 0.000 1.195 412 D HN 0.724 nan 8.370 nan 0.000 0.477 413 G N 0.056 108.876 108.800 0.033 0.000 2.232 413 G HA2 -0.191 3.655 3.960 -0.191 0.000 0.226 413 G HA3 -0.191 3.655 3.960 -0.191 0.000 0.226 413 G C 0.263 175.170 174.900 0.011 0.000 0.996 413 G CA 0.393 45.505 45.100 0.020 0.000 0.626 413 G HN 0.632 nan 8.290 nan 0.000 0.509 414 I N -3.325 117.257 120.570 0.020 0.000 2.994 414 I HA 0.768 4.824 4.170 -0.191 0.000 0.306 414 I C -0.513 175.616 176.117 0.021 0.000 1.195 414 I CA -1.611 59.698 61.300 0.015 0.000 1.001 414 I CB 1.732 39.742 38.000 0.016 0.000 1.244 414 I HN -0.203 nan 8.210 nan 0.000 0.437 415 K N 2.488 122.896 120.400 0.013 0.000 2.249 415 K HA 0.494 4.699 4.320 -0.191 0.000 0.280 415 K C -0.208 176.403 176.600 0.018 0.000 1.033 415 K CA -0.166 56.127 56.287 0.010 0.000 0.946 415 K CB 1.744 34.244 32.500 -0.001 0.000 1.005 415 K HN 0.947 nan 8.250 nan 0.000 0.469 416 T N -1.626 112.939 114.554 0.018 0.000 2.864 416 T HA 0.242 4.478 4.350 -0.191 0.000 0.289 416 T C 0.547 175.249 174.700 0.004 0.000 1.082 416 T CA -0.893 61.223 62.100 0.028 0.000 1.009 416 T CB 0.988 69.891 68.868 0.059 0.000 1.234 416 T HN 0.514 nan 8.240 nan 0.000 0.526 417 N N 0.331 119.035 118.700 0.006 0.000 2.268 417 N HA 0.054 4.680 4.740 -0.191 0.000 0.204 417 N C 1.361 176.868 175.510 -0.005 0.000 1.124 417 N CA -0.181 52.857 53.050 -0.020 0.000 0.838 417 N CB -0.562 37.906 38.487 -0.032 0.000 0.994 417 N HN 0.376 nan 8.380 nan 0.000 0.489 418 V N 1.163 121.088 119.914 0.017 0.000 2.282 418 V HA -0.269 3.737 4.120 -0.191 0.000 0.249 418 V C 1.765 177.858 176.094 -0.002 0.000 1.057 418 V CA 2.172 64.484 62.300 0.020 0.000 1.032 418 V CB -0.417 31.423 31.823 0.029 0.000 0.645 418 V HN 0.280 nan 8.190 nan 0.000 0.447 419 D N -0.325 120.068 120.400 -0.011 0.000 2.144 419 D HA -0.146 4.379 4.640 -0.191 0.000 0.199 419 D C 1.981 178.264 176.300 -0.029 0.000 0.984 419 D CA 1.165 55.154 54.000 -0.019 0.000 0.834 419 D CB -0.279 40.509 40.800 -0.020 0.000 0.955 419 D HN 0.376 nan 8.370 nan 0.000 0.465 420 L N 1.144 122.343 121.223 -0.040 0.000 2.046 420 L HA -0.181 4.044 4.340 -0.191 0.000 0.208 420 L C 2.059 178.897 176.870 -0.054 0.000 1.077 420 L CA 1.664 56.472 54.840 -0.054 0.000 0.747 420 L CB -0.521 41.493 42.059 -0.075 0.000 0.896 420 L HN -0.103 nan 8.230 nan 0.000 0.432 421 Q N -0.197 119.575 119.800 -0.047 0.000 2.084 421 Q HA -0.176 4.050 4.340 -0.191 0.000 0.202 421 Q C 2.382 178.347 176.000 -0.058 0.000 0.978 421 Q CA 2.163 57.931 55.803 -0.057 0.000 0.844 421 Q CB -0.373 28.351 28.738 -0.023 0.000 0.898 421 Q HN 0.626 nan 8.270 nan 0.000 0.426 422 I N 0.360 120.911 120.570 -0.031 0.000 2.226 422 I HA -0.281 3.774 4.170 -0.191 0.000 0.245 422 I C 2.565 178.671 176.117 -0.018 0.000 1.100 422 I CA 1.103 62.392 61.300 -0.018 0.000 1.374 422 I CB -0.249 37.746 38.000 -0.009 0.000 1.057 422 I HN 0.143 nan 8.210 nan 0.000 0.413 423 R N 0.676 121.162 120.500 -0.024 0.000 2.081 423 R HA -0.132 4.093 4.340 -0.191 0.000 0.235 423 R C 2.330 178.620 176.300 -0.016 0.000 1.131 423 R CA 1.488 57.581 56.100 -0.012 0.000 0.960 423 R CB -0.376 29.914 30.300 -0.017 0.000 0.856 423 R HN 0.364 nan 8.270 nan 0.000 0.436 424 I N 0.386 120.912 120.570 -0.073 0.000 2.252 424 I HA -0.275 3.781 4.170 -0.191 0.000 0.245 424 I C 2.268 178.255 176.117 -0.217 0.000 1.102 424 I CA 0.999 62.199 61.300 -0.167 0.000 1.385 424 I CB -0.220 37.606 38.000 -0.290 0.000 1.064 424 I HN 0.128 nan 8.210 nan 0.000 0.414 425 M N 0.305 119.817 119.600 -0.147 0.000 2.213 425 M HA -0.143 4.223 4.480 -0.191 0.000 0.263 425 M C 1.643 178.024 176.300 0.135 0.000 1.062 425 M CA 1.534 56.846 55.300 0.019 0.000 1.105 425 M CB -1.381 31.239 32.600 0.034 0.000 1.385 425 M HN 0.272 nan 8.290 nan 0.000 0.417 426 N N 0.589 119.335 118.700 0.077 0.000 2.467 426 N HA -0.047 4.579 4.740 -0.191 0.000 0.184 426 N C 0.260 175.836 175.510 0.109 0.000 1.106 426 N CA 0.245 53.345 53.050 0.083 0.000 0.892 426 N CB -0.099 38.418 38.487 0.049 0.000 0.969 426 N HN 0.408 nan 8.380 nan 0.000 0.454 427 D N 1.750 122.238 120.400 0.146 0.000 2.358 427 D HA -0.051 4.474 4.640 -0.191 0.000 0.258 427 D C 1.024 177.437 176.300 0.190 0.000 1.223 427 D CA 0.008 54.117 54.000 0.182 0.000 0.886 427 D CB 1.134 42.075 40.800 0.235 0.000 1.120 427 D HN 0.366 nan 8.370 nan 0.000 0.482 428 E N 3.506 123.786 120.200 0.133 0.000 2.160 428 E HA -0.244 3.992 4.350 -0.191 0.000 0.195 428 E C 0.904 177.549 176.600 0.075 0.000 0.991 428 E CA 0.862 57.318 56.400 0.092 0.000 0.810 428 E CB -0.009 29.730 29.700 0.065 0.000 0.742 428 E HN 0.391 nan 8.360 nan 0.000 0.466 429 N N 0.446 119.183 118.700 0.063 0.000 2.171 429 N HA -0.109 4.516 4.740 -0.191 0.000 0.184 429 N C 1.657 177.131 175.510 -0.061 0.000 1.021 429 N CA 1.120 54.138 53.050 -0.053 0.000 0.854 429 N CB -0.450 37.907 38.487 -0.217 0.000 0.994 429 N HN 0.241 nan 8.380 nan 0.000 0.426 430 F N 2.440 122.307 119.950 -0.138 0.000 2.134 430 F HA -0.179 4.231 4.527 -0.194 0.000 0.299 430 F C 2.411 178.189 175.800 -0.037 0.000 1.097 430 F CA 1.446 59.393 58.000 -0.087 0.000 1.264 430 F CB -0.094 38.892 39.000 -0.024 0.000 1.001 430 F HN 0.014 nan 8.300 nan 0.000 0.479 431 Q N -0.906 118.857 119.800 -0.062 0.000 2.124 431 Q HA -0.274 3.951 4.340 -0.191 0.000 0.202 431 Q C 2.244 178.142 176.000 -0.171 0.000 0.977 431 Q CA 1.660 57.378 55.803 -0.142 0.000 0.850 431 Q CB -0.626 28.120 28.738 0.012 0.000 0.901 431 Q HN 0.614 nan 8.270 nan 0.000 0.429 432 H N -0.153 118.814 119.070 -0.172 0.000 2.357 432 H HA -0.001 4.441 4.556 -0.191 0.000 0.301 432 H C 0.690 175.901 175.328 -0.195 0.000 1.082 432 H CA 1.524 57.483 56.048 -0.149 0.000 1.342 432 H CB 0.244 29.945 29.762 -0.100 0.000 1.389 432 H HN 0.276 nan 8.280 nan 0.000 0.511 433 G N -1.954 106.726 108.800 -0.200 0.000 2.663 433 G HA2 0.077 3.922 3.960 -0.191 0.000 0.686 433 G HA3 0.077 3.922 3.960 -0.191 0.000 0.686 433 G C 0.635 175.489 174.900 -0.077 0.000 1.288 433 G CA 0.197 45.151 45.100 -0.244 0.000 0.836 433 G HN 1.031 nan 8.290 nan 0.000 0.584 434 G N -1.500 107.267 108.800 -0.055 0.000 2.143 434 G HA2 0.147 3.993 3.960 -0.191 0.000 0.248 434 G HA3 0.147 3.993 3.960 -0.191 0.000 0.248 434 G C 1.009 175.929 174.900 0.033 0.000 0.991 434 G CA 1.499 46.612 45.100 0.021 0.000 0.689 434 G HN 2.813 nan 8.290 nan 0.000 0.522 435 T N -0.299 114.244 114.554 -0.019 0.000 2.940 435 T HA 0.435 4.671 4.350 -0.191 0.000 0.309 435 T C 0.834 175.575 174.700 0.067 0.000 1.056 435 T CA 0.217 62.283 62.100 -0.056 0.000 1.137 435 T CB 1.181 69.857 68.868 -0.320 0.000 0.976 435 T HN 0.992 nan 8.240 nan 0.000 0.547 436 N N 2.215 120.985 118.700 0.116 0.000 2.327 436 N HA 0.182 4.807 4.740 -0.191 0.000 0.257 436 N C 1.335 176.906 175.510 0.102 0.000 1.281 436 N CA -0.536 52.583 53.050 0.116 0.000 0.942 436 N CB 0.072 38.633 38.487 0.123 0.000 1.199 436 N HN 0.800 nan 8.380 nan 0.000 0.532 437 I N -4.202 116.346 120.570 -0.036 0.000 2.756 437 I HA -0.096 3.959 4.170 -0.191 0.000 0.262 437 I C 0.639 176.656 176.117 -0.167 0.000 1.225 437 I CA 1.103 62.330 61.300 -0.122 0.000 1.472 437 I CB -0.449 37.446 38.000 -0.175 0.000 1.094 437 I HN 0.450 nan 8.210 nan 0.000 0.454 438 H N -0.955 118.202 119.070 0.146 0.000 2.575 438 H HA 0.062 4.505 4.556 -0.187 0.000 0.267 438 H C 1.554 176.950 175.328 0.115 0.000 0.966 438 H CA 0.402 56.519 56.048 0.116 0.000 1.165 438 H CB -0.221 29.605 29.762 0.106 0.000 1.433 438 H HN 0.430 nan 8.280 nan 0.000 0.544 439 Y N 1.851 122.234 120.300 0.139 0.000 2.097 439 Y HA -0.265 4.169 4.550 -0.192 0.000 0.282 439 Y C 2.409 178.362 175.900 0.087 0.000 1.152 439 Y CA 1.251 59.418 58.100 0.111 0.000 1.136 439 Y CB -0.363 38.161 38.460 0.106 0.000 0.975 439 Y HN 0.089 nan 8.280 nan 0.000 0.498 440 L N 0.750 122.045 121.223 0.121 0.000 2.042 440 L HA -0.212 4.014 4.340 -0.191 0.000 0.210 440 L C 2.151 178.994 176.870 -0.046 0.000 1.076 440 L CA 2.111 56.968 54.840 0.028 0.000 0.749 440 L CB -0.835 41.279 42.059 0.093 0.000 0.893 440 L HN 0.323 nan 8.230 nan 0.000 0.432 441 E N -0.980 119.220 120.200 0.001 0.000 2.072 441 E HA -0.243 3.993 4.350 -0.191 0.000 0.191 441 E C 2.181 178.755 176.600 -0.044 0.000 0.985 441 E CA 1.167 57.571 56.400 0.006 0.000 0.801 441 E CB 0.015 29.741 29.700 0.042 0.000 0.750 441 E HN 0.334 nan 8.360 nan 0.000 0.452 442 K N 0.877 121.226 120.400 -0.084 0.000 2.026 442 K HA -0.149 4.056 4.320 -0.191 0.000 0.208 442 K C 2.039 178.523 176.600 -0.193 0.000 1.048 442 K CA 1.157 57.371 56.287 -0.121 0.000 0.929 442 K CB 0.028 32.457 32.500 -0.118 0.000 0.713 442 K HN -0.112 nan 8.250 nan 0.000 0.439 443 K N 0.672 120.860 120.400 -0.354 0.000 2.063 443 K HA -0.151 4.055 4.320 -0.191 0.000 0.208 443 K C 1.837 178.351 176.600 -0.144 0.000 1.048 443 K CA 1.435 57.533 56.287 -0.315 0.000 0.928 443 K CB -0.083 32.157 32.500 -0.432 0.000 0.713 443 K HN 0.132 nan 8.250 nan 0.000 0.442 444 L N 0.510 121.669 121.223 -0.107 0.000 2.313 444 L HA 0.020 4.245 4.340 -0.191 0.000 0.214 444 L C 1.595 178.441 176.870 -0.040 0.000 1.119 444 L CA 0.249 55.054 54.840 -0.058 0.000 0.809 444 L CB -0.487 41.547 42.059 -0.041 0.000 0.933 444 L HN 0.204 nan 8.230 nan 0.000 0.449 445 G N 0.000 108.775 108.800 -0.042 0.000 5.446 445 G HA2 0.000 3.846 3.960 -0.191 0.000 0.244 445 G HA3 0.000 3.846 3.960 -0.191 0.000 0.244 445 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 445 G HN 0.000 nan 8.290 nan 0.000 0.925