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 3ocl_1_A DATA FIRST_RESID 53 DATA SEQUENCE VRHIAIPAHR GLITDRNGEP LAVSTPVTTL WANPKELMTA KERWPQLAAA DATA SEQUENCE LGQDTKLFAD RIEQNAEREF IYLVRGLTPE QGEGVIALKV PGVYSIEEFR DATA SEQUENCE RFYPAGEVVA HAVGFTDVDD RGREGIELAF DEWLAGVPGK RQVLKDRRGR DATA SEQUENCE VIXDVQVTKN AKPGKTLALS IDLRLQYLAH RELRNALLEN GAKAGSLVIM DATA SEQUENCE DVKTGEILAM TNQPTYNPNN RRNLQPAAMR NRAMIDVFEP GSTVKPFSMS DATA SEQUENCE AALASGRWKP SDIVDVYPGT LQIGRYTIRD VSRNSRQLDL TGILIKSSNV DATA SEQUENCE GISKIAFDIG AESIYSVMQQ VGLGQDTGLG FPGERVGNLP NHRKWPKAET DATA SEQUENCE ATLAYGYGLS VTAIQLAHAY AALANDGKSV PLSMTRVDRV PDGVQVISPE DATA SEQUENCE VASTVQGMLQ QVVEAQGGVF RAQVPGYHAA GKSGTARKXX XXXXXXNAYR DATA SEQUENCE SLFAGFAPAT DPRIAMVVVI DEPSKAGYFG GLVSAPVFSK VMAGALRLMN DATA SEQUENCE VPPDNLP 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 53 V HA 0.000 nan 4.120 nan 0.000 0.244 53 V C 0.000 175.974 176.094 -0.200 0.000 1.182 53 V CA 0.000 62.223 62.300 -0.128 0.000 1.235 53 V CB 0.000 31.756 31.823 -0.112 0.000 1.184 54 R N 1.554 121.893 120.500 -0.269 0.000 2.885 54 R HA 0.808 5.167 4.340 0.030 0.000 0.260 54 R C -1.222 174.784 176.300 -0.490 0.000 1.107 54 R CA -0.827 55.085 56.100 -0.313 0.000 0.978 54 R CB 1.468 31.674 30.300 -0.157 0.000 1.227 54 R HN 0.783 nan 8.270 nan 0.000 0.473 55 H N 0.275 119.309 119.070 -0.060 0.000 2.600 55 H HA 0.492 5.067 4.556 0.030 0.000 0.357 55 H C -0.514 174.761 175.328 -0.087 0.000 1.106 55 H CA -0.436 55.578 56.048 -0.058 0.000 1.193 55 H CB 1.551 31.284 29.762 -0.049 0.000 1.594 55 H HN 0.288 nan 8.280 nan 0.000 0.526 56 I N 1.383 121.979 120.570 0.044 0.000 2.562 56 I HA 0.411 4.600 4.170 0.030 0.000 0.301 56 I C 0.551 176.670 176.117 0.004 0.000 1.003 56 I CA -1.071 60.213 61.300 -0.027 0.000 1.127 56 I CB 1.863 39.842 38.000 -0.034 0.000 1.304 56 I HN 0.534 nan 8.210 nan 0.000 0.446 57 A N 6.411 129.217 122.820 -0.025 0.000 2.425 57 A HA 0.564 4.902 4.320 0.030 0.000 0.249 57 A C -0.320 177.283 177.584 0.031 0.000 1.084 57 A CA -0.072 51.965 52.037 0.000 0.000 0.781 57 A CB 0.019 19.013 19.000 -0.010 0.000 1.019 57 A HN 0.634 nan 8.150 nan 0.000 0.490 58 I N 3.620 124.217 120.570 0.045 0.000 2.371 58 I HA 0.237 4.426 4.170 0.030 0.000 0.282 58 I C -2.288 173.888 176.117 0.099 0.000 1.031 58 I CA -1.972 59.370 61.300 0.071 0.000 1.180 58 I CB 1.523 39.562 38.000 0.067 0.000 1.336 58 I HN 0.390 nan 8.210 nan 0.000 0.467 59 P HA 0.002 nan 4.420 nan 0.000 0.264 59 P C -0.370 177.094 177.300 0.273 0.000 1.183 59 P CA 0.070 63.289 63.100 0.199 0.000 0.763 59 P CB 0.623 32.456 31.700 0.222 0.000 0.807 60 A N 3.214 126.144 122.820 0.184 0.000 2.304 60 A HA 0.270 4.608 4.320 0.030 0.000 0.301 60 A C -0.109 177.464 177.584 -0.017 0.000 1.132 60 A CA -0.374 51.723 52.037 0.101 0.000 0.819 60 A CB 0.063 19.081 19.000 0.030 0.000 1.094 60 A HN 0.616 nan 8.150 nan 0.000 0.492 61 H N 2.193 121.069 119.070 -0.323 0.000 2.878 61 H HA 0.151 4.726 4.556 0.031 0.000 0.290 61 H C 0.376 175.489 175.328 -0.359 0.000 1.065 61 H CA 0.155 55.773 56.048 -0.715 0.000 1.477 61 H CB 0.275 29.613 29.762 -0.707 0.000 1.484 61 H HN 0.734 nan 8.280 nan 0.000 0.504 62 R N 3.188 123.379 120.500 -0.516 0.000 2.490 62 R HA 0.197 4.555 4.340 0.030 0.000 0.280 62 R C 0.106 176.297 176.300 -0.182 0.000 1.077 62 R CA -0.211 55.741 56.100 -0.248 0.000 1.065 62 R CB 0.439 30.634 30.300 -0.176 0.000 1.003 62 R HN 0.767 nan 8.270 nan 0.000 0.470 63 G N 3.380 112.136 108.800 -0.073 0.000 2.491 63 G HA2 0.119 4.097 3.960 0.030 0.000 0.238 63 G HA3 0.119 4.097 3.960 0.030 0.000 0.238 63 G C -0.536 174.372 174.900 0.014 0.000 1.277 63 G CA -0.586 44.501 45.100 -0.021 0.000 0.851 63 G HN 0.581 nan 8.290 nan 0.000 0.573 64 L N 2.215 123.465 121.223 0.045 0.000 2.380 64 L HA 0.462 4.821 4.340 0.030 0.000 0.273 64 L C 0.155 177.062 176.870 0.062 0.000 1.138 64 L CA -0.185 54.688 54.840 0.055 0.000 0.832 64 L CB 0.546 42.644 42.059 0.065 0.000 1.124 64 L HN 0.392 nan 8.230 nan 0.000 0.454 65 I N 4.577 125.186 120.570 0.064 0.000 2.353 65 I HA 0.383 4.571 4.170 0.030 0.000 0.293 65 I C 0.321 176.467 176.117 0.049 0.000 0.992 65 I CA -0.351 60.983 61.300 0.056 0.000 1.268 65 I CB 1.466 39.509 38.000 0.072 0.000 1.387 65 I HN 0.776 nan 8.210 nan 0.000 0.478 66 T N 0.853 115.425 114.554 0.031 0.000 2.926 66 T HA 0.413 4.781 4.350 0.030 0.000 0.289 66 T C -0.438 174.271 174.700 0.015 0.000 1.054 66 T CA -0.941 61.176 62.100 0.029 0.000 1.015 66 T CB 2.121 71.007 68.868 0.029 0.000 1.167 66 T HN 0.586 nan 8.240 nan 0.000 0.526 67 D N 0.011 120.423 120.400 0.019 0.000 2.440 67 D HA 0.126 4.784 4.640 0.030 0.000 0.269 67 D C 1.514 177.818 176.300 0.007 0.000 1.249 67 D CA -0.758 53.249 54.000 0.012 0.000 1.055 67 D CB 0.548 41.361 40.800 0.023 0.000 1.104 67 D HN 0.829 nan 8.370 nan 0.000 0.561 68 R N -0.324 120.179 120.500 0.005 0.000 2.189 68 R HA -0.051 4.307 4.340 0.030 0.000 0.223 68 R C 0.739 177.044 176.300 0.008 0.000 1.092 68 R CA 1.362 57.463 56.100 0.002 0.000 0.989 68 R CB -0.731 29.570 30.300 0.002 0.000 0.876 68 R HN 0.388 nan 8.270 nan 0.000 0.457 69 N N -0.474 118.234 118.700 0.014 0.000 2.280 69 N HA 0.162 4.920 4.740 0.030 0.000 0.192 69 N C 0.344 175.865 175.510 0.018 0.000 1.109 69 N CA 0.380 53.440 53.050 0.016 0.000 0.855 69 N CB 1.410 39.908 38.487 0.018 0.000 0.974 69 N HN 0.475 nan 8.380 nan 0.000 0.482 70 G N 0.388 109.200 108.800 0.020 0.000 2.179 70 G HA2 -0.214 3.765 3.960 0.030 0.000 0.220 70 G HA3 -0.214 3.765 3.960 0.030 0.000 0.220 70 G C -0.389 174.528 174.900 0.030 0.000 0.990 70 G CA -0.531 44.583 45.100 0.024 0.000 0.646 70 G HN 0.160 nan 8.290 nan 0.000 0.517 71 E N 1.675 121.894 120.200 0.033 0.000 2.366 71 E HA 0.264 4.632 4.350 0.030 0.000 0.266 71 E C -2.312 174.316 176.600 0.047 0.000 1.015 71 E CA -1.438 54.987 56.400 0.041 0.000 0.906 71 E CB 0.808 30.537 29.700 0.049 0.000 0.979 71 E HN 0.198 nan 8.360 nan 0.000 0.443 72 P HA 0.004 nan 4.420 nan 0.000 0.264 72 P C 0.274 177.609 177.300 0.058 0.000 1.193 72 P CA 0.401 63.537 63.100 0.060 0.000 0.763 72 P CB 0.504 32.248 31.700 0.073 0.000 0.810 73 L N 1.863 123.122 121.223 0.060 0.000 2.685 73 L HA 0.429 4.787 4.340 0.030 0.000 0.235 73 L C 0.775 177.728 176.870 0.138 0.000 1.070 73 L CA 0.227 55.108 54.840 0.068 0.000 0.888 73 L CB 0.249 42.339 42.059 0.052 0.000 1.203 73 L HN 0.307 nan 8.230 nan 0.000 0.499 74 A N 0.574 123.468 122.820 0.123 0.000 2.429 74 A HA 0.695 5.033 4.320 0.030 0.000 0.289 74 A C -1.147 176.446 177.584 0.014 0.000 1.043 74 A CA -0.339 51.761 52.037 0.105 0.000 0.722 74 A CB 1.465 20.629 19.000 0.275 0.000 1.243 74 A HN -0.142 nan 8.150 nan 0.000 0.415 75 V N 1.162 121.048 119.914 -0.047 0.000 2.656 75 V HA 0.560 4.698 4.120 0.030 0.000 0.307 75 V C 0.285 176.359 176.094 -0.032 0.000 1.051 75 V CA -0.672 61.634 62.300 0.010 0.000 0.893 75 V CB 2.103 33.986 31.823 0.101 0.000 0.999 75 V HN 0.806 nan 8.190 nan 0.000 0.426 76 S N 2.928 118.571 115.700 -0.094 0.000 2.411 76 S HA 0.512 5.000 4.470 0.030 0.000 0.294 76 S C 0.327 174.950 174.600 0.038 0.000 1.115 76 S CA -0.430 57.689 58.200 -0.135 0.000 1.071 76 S CB 0.715 63.645 63.200 -0.449 0.000 0.967 76 S HN 0.993 nan 8.310 nan 0.000 0.488 77 T N 1.932 116.569 114.554 0.139 0.000 2.859 77 T HA 0.555 4.923 4.350 0.030 0.000 0.281 77 T C -3.107 171.733 174.700 0.234 0.000 1.005 77 T CA -2.803 59.406 62.100 0.181 0.000 1.025 77 T CB 1.083 69.992 68.868 0.069 0.000 0.977 77 T HN 0.114 nan 8.240 nan 0.000 0.458 78 P HA 0.323 nan 4.420 nan 0.000 0.263 78 P C -0.869 176.410 177.300 -0.035 0.000 1.195 78 P CA -0.295 62.828 63.100 0.039 0.000 0.762 78 P CB 0.609 32.339 31.700 0.050 0.000 0.799 79 V N 4.024 123.871 119.914 -0.113 0.000 2.841 79 V HA 0.412 4.551 4.120 0.030 0.000 0.310 79 V C -0.531 175.522 176.094 -0.068 0.000 1.090 79 V CA -0.334 61.931 62.300 -0.057 0.000 0.930 79 V CB 2.772 34.585 31.823 -0.016 0.000 1.014 79 V HN 0.427 nan 8.190 nan 0.000 0.425 80 T N 3.430 117.969 114.554 -0.024 0.000 2.794 80 T HA 0.585 4.954 4.350 0.030 0.000 0.280 80 T C -0.166 174.562 174.700 0.047 0.000 0.987 80 T CA -0.307 61.795 62.100 0.003 0.000 0.993 80 T CB 1.236 70.105 68.868 0.002 0.000 0.939 80 T HN 0.933 nan 8.240 nan 0.000 0.449 81 T N 1.537 116.150 114.554 0.099 0.000 2.856 81 T HA 0.746 5.115 4.350 0.030 0.000 0.283 81 T C -0.599 174.226 174.700 0.209 0.000 1.008 81 T CA -0.949 61.252 62.100 0.170 0.000 0.997 81 T CB 0.587 69.605 68.868 0.249 0.000 0.992 81 T HN 0.388 nan 8.240 nan 0.000 0.454 82 L N 4.058 125.400 121.223 0.198 0.000 2.322 82 L HA 0.717 5.075 4.340 0.030 0.000 0.281 82 L C -0.136 176.860 176.870 0.211 0.000 1.014 82 L CA -1.063 53.859 54.840 0.137 0.000 0.815 82 L CB 1.328 43.413 42.059 0.045 0.000 1.247 82 L HN 0.747 nan 8.230 nan 0.000 0.421 83 W N 2.264 123.539 121.300 -0.043 0.000 2.929 83 W HA 0.917 5.595 4.660 0.030 0.000 0.345 83 W C -1.493 174.942 176.519 -0.139 0.000 1.151 83 W CA -1.365 55.828 57.345 -0.254 0.000 1.111 83 W CB 1.685 30.733 29.460 -0.687 0.000 1.449 83 W HN 0.555 nan 8.180 nan 0.000 0.572 84 A N 1.913 124.715 122.820 -0.031 0.000 2.475 84 A HA 0.413 4.751 4.320 0.030 0.000 0.301 84 A C -1.364 176.292 177.584 0.120 0.000 1.059 84 A CA -0.813 51.175 52.037 -0.082 0.000 0.710 84 A CB 1.740 20.695 19.000 -0.075 0.000 1.288 84 A HN 0.556 nan 8.150 nan 0.000 0.408 85 N N 2.090 120.878 118.700 0.146 0.000 2.462 85 N HA 0.373 5.131 4.740 0.030 0.000 0.242 85 N C -2.099 173.478 175.510 0.112 0.000 1.010 85 N CA -2.254 50.937 53.050 0.235 0.000 0.939 85 N CB 1.330 40.014 38.487 0.328 0.000 1.127 85 N HN 0.151 nan 8.380 nan 0.000 0.509 86 P HA -0.144 nan 4.420 nan 0.000 0.216 86 P C 0.767 178.119 177.300 0.087 0.000 1.150 86 P CA 1.506 64.623 63.100 0.027 0.000 0.837 86 P CB 0.345 32.041 31.700 -0.006 0.000 0.786 87 K N -0.250 120.208 120.400 0.096 0.000 2.152 87 K HA -0.170 4.168 4.320 0.030 0.000 0.206 87 K C 1.944 178.605 176.600 0.102 0.000 1.048 87 K CA 1.317 57.662 56.287 0.097 0.000 0.933 87 K CB -0.261 32.293 32.500 0.089 0.000 0.721 87 K HN 0.331 nan 8.250 nan 0.000 0.447 88 E N 0.581 120.845 120.200 0.108 0.000 2.170 88 E HA -0.048 4.320 4.350 0.030 0.000 0.191 88 E C 1.976 178.643 176.600 0.112 0.000 0.981 88 E CA 0.393 56.847 56.400 0.091 0.000 0.830 88 E CB 0.093 29.838 29.700 0.077 0.000 0.775 88 E HN 0.205 nan 8.360 nan 0.000 0.470 89 L N 0.557 121.872 121.223 0.153 0.000 2.141 89 L HA -0.125 4.233 4.340 0.030 0.000 0.209 89 L C 2.270 179.426 176.870 0.478 0.000 1.094 89 L CA 0.542 55.570 54.840 0.313 0.000 0.763 89 L CB -0.155 42.017 42.059 0.188 0.000 0.908 89 L HN 0.246 nan 8.230 nan 0.000 0.437 90 M N -0.640 119.154 119.600 0.324 0.000 2.549 90 M HA -0.087 4.411 4.480 0.030 0.000 0.260 90 M C 2.095 178.437 176.300 0.070 0.000 1.076 90 M CA 1.435 56.884 55.300 0.248 0.000 1.090 90 M CB -1.216 31.489 32.600 0.174 0.000 1.418 90 M HN 0.369 nan 8.290 nan 0.000 0.486 91 T N -3.193 111.400 114.554 0.065 0.000 3.086 91 T HA 0.424 4.792 4.350 0.030 0.000 0.250 91 T C 0.828 175.508 174.700 -0.033 0.000 1.074 91 T CA 0.425 62.527 62.100 0.004 0.000 0.988 91 T CB 0.085 68.963 68.868 0.018 0.000 0.988 91 T HN 0.262 nan 8.240 nan 0.000 0.530 92 A N 0.630 123.432 122.820 -0.030 0.000 2.992 92 A HA 0.486 4.824 4.320 0.030 0.000 0.263 92 A C 1.310 178.738 177.584 -0.261 0.000 0.928 92 A CA -0.673 51.321 52.037 -0.071 0.000 1.061 92 A CB 0.102 19.117 19.000 0.026 0.000 1.173 92 A HN 0.315 nan 8.150 nan 0.000 0.482 93 K N 0.991 121.034 120.400 -0.595 0.000 2.103 93 K HA -0.193 4.145 4.320 0.030 0.000 0.207 93 K C 1.802 177.968 176.600 -0.724 0.000 1.048 93 K CA 1.587 57.072 56.287 -1.337 0.000 0.930 93 K CB 0.081 31.878 32.500 -1.171 0.000 0.716 93 K HN 0.771 nan 8.250 nan 0.000 0.444 94 E N 1.454 121.446 120.200 -0.346 0.000 2.331 94 E HA -0.210 4.159 4.350 0.030 0.000 0.199 94 E C 1.374 177.941 176.600 -0.054 0.000 1.008 94 E CA 1.041 57.344 56.400 -0.162 0.000 0.843 94 E CB 0.006 29.640 29.700 -0.110 0.000 0.761 94 E HN 0.185 nan 8.360 nan 0.000 0.507 95 R N -0.293 120.198 120.500 -0.014 0.000 2.200 95 R HA -0.011 4.347 4.340 0.030 0.000 0.208 95 R C 1.818 178.278 176.300 0.267 0.000 1.033 95 R CA 0.567 56.732 56.100 0.108 0.000 1.000 95 R CB -0.691 29.681 30.300 0.121 0.000 0.906 95 R HN 0.276 nan 8.270 nan 0.000 0.462 96 W N 1.769 123.122 121.300 0.089 0.000 2.318 96 W HA -0.059 4.619 4.660 0.031 0.000 0.313 96 W C -0.631 175.959 176.519 0.120 0.000 1.221 96 W CA 0.710 58.180 57.345 0.207 0.000 1.266 96 W CB -2.047 27.564 29.460 0.253 0.000 1.150 96 W HN 0.140 nan 8.180 nan 0.000 0.496 97 P HA -0.235 nan 4.420 nan 0.000 0.215 97 P C 1.623 178.942 177.300 0.033 0.000 1.157 97 P CA 2.669 65.856 63.100 0.145 0.000 0.868 97 P CB -0.273 31.493 31.700 0.109 0.000 0.788 98 Q N -0.622 119.199 119.800 0.035 0.000 2.124 98 Q HA -0.179 4.179 4.340 0.030 0.000 0.202 98 Q C 1.982 177.940 176.000 -0.069 0.000 0.977 98 Q CA 1.295 57.090 55.803 -0.014 0.000 0.850 98 Q CB -0.873 27.865 28.738 -0.001 0.000 0.901 98 Q HN 0.068 nan 8.270 nan 0.000 0.429 99 L N 0.478 121.657 121.223 -0.074 0.000 2.093 99 L HA 0.019 4.377 4.340 0.030 0.000 0.208 99 L C 2.226 178.824 176.870 -0.453 0.000 1.085 99 L CA 2.068 56.795 54.840 -0.189 0.000 0.755 99 L CB -0.944 41.056 42.059 -0.099 0.000 0.904 99 L HN 0.308 nan 8.230 nan 0.000 0.435 100 A N -0.403 122.050 122.820 -0.612 0.000 1.902 100 A HA -0.110 4.228 4.320 0.030 0.000 0.217 100 A C 2.462 179.840 177.584 -0.343 0.000 1.181 100 A CA 1.817 53.399 52.037 -0.758 0.000 0.623 100 A CB -1.158 17.563 19.000 -0.465 0.000 0.818 100 A HN 0.558 nan 8.150 nan 0.000 0.443 101 A N -0.130 122.573 122.820 -0.196 0.000 1.902 101 A HA 0.170 4.509 4.320 0.030 0.000 0.217 101 A C 2.398 179.912 177.584 -0.117 0.000 1.181 101 A CA 1.944 53.912 52.037 -0.116 0.000 0.623 101 A CB -0.971 17.987 19.000 -0.069 0.000 0.818 101 A HN 1.155 nan 8.150 nan 0.000 0.443 102 A N -1.075 121.665 122.820 -0.133 0.000 2.216 102 A HA 0.233 4.571 4.320 0.030 0.000 0.214 102 A C 1.585 179.098 177.584 -0.118 0.000 1.160 102 A CA 0.959 52.930 52.037 -0.110 0.000 0.725 102 A CB -0.407 18.532 19.000 -0.101 0.000 0.784 102 A HN 0.459 nan 8.150 nan 0.000 0.472 103 L N -1.495 119.630 121.223 -0.163 0.000 2.857 103 L HA 0.268 4.626 4.340 0.030 0.000 0.249 103 L C 1.370 178.181 176.870 -0.098 0.000 1.172 103 L CA 0.248 55.006 54.840 -0.136 0.000 0.980 103 L CB 0.094 42.035 42.059 -0.196 0.000 1.299 103 L HN 0.454 nan 8.230 nan 0.000 0.535 104 G N 0.903 109.650 108.800 -0.089 0.000 2.341 104 G HA2 -0.284 3.694 3.960 0.030 0.000 0.292 104 G HA3 -0.284 3.694 3.960 0.030 0.000 0.292 104 G C 0.136 175.006 174.900 -0.050 0.000 1.021 104 G CA 0.391 45.457 45.100 -0.057 0.000 0.905 104 G HN 0.476 nan 8.290 nan 0.000 0.508 105 Q N -0.828 118.924 119.800 -0.080 0.000 2.301 105 Q HA 0.417 4.775 4.340 0.030 0.000 0.267 105 Q C -0.463 175.524 176.000 -0.022 0.000 1.035 105 Q CA -0.916 54.862 55.803 -0.042 0.000 0.856 105 Q CB 1.549 30.262 28.738 -0.042 0.000 1.337 105 Q HN 0.347 nan 8.270 nan 0.000 0.450 106 D N 0.142 120.559 120.400 0.029 0.000 2.389 106 D HA -0.033 4.625 4.640 0.030 0.000 0.247 106 D C 1.241 177.599 176.300 0.096 0.000 1.128 106 D CA 0.341 54.370 54.000 0.048 0.000 0.884 106 D CB 1.126 41.958 40.800 0.053 0.000 1.194 106 D HN 0.591 nan 8.370 nan 0.000 0.441 107 T N 1.435 116.044 114.554 0.093 0.000 2.684 107 T HA -0.228 4.140 4.350 0.030 0.000 0.267 107 T C 1.645 176.471 174.700 0.210 0.000 1.036 107 T CA 1.152 63.347 62.100 0.159 0.000 1.148 107 T CB -0.195 68.750 68.868 0.127 0.000 0.863 107 T HN 0.379 nan 8.240 nan 0.000 0.436 108 K N 0.791 121.275 120.400 0.141 0.000 2.057 108 K HA 0.168 4.507 4.320 0.030 0.000 0.206 108 K C 2.409 179.075 176.600 0.110 0.000 1.050 108 K CA 1.221 57.582 56.287 0.124 0.000 0.935 108 K CB -0.399 32.151 32.500 0.084 0.000 0.715 108 K HN 0.330 nan 8.250 nan 0.000 0.439 109 L N -0.167 121.117 121.223 0.102 0.000 2.083 109 L HA -0.165 4.193 4.340 0.030 0.000 0.209 109 L C 2.317 179.239 176.870 0.087 0.000 1.083 109 L CA 0.944 55.832 54.840 0.080 0.000 0.752 109 L CB -0.409 41.694 42.059 0.073 0.000 0.899 109 L HN 0.144 nan 8.230 nan 0.000 0.433 110 F N 1.098 121.032 119.950 -0.026 0.000 2.102 110 F HA -0.201 4.344 4.527 0.030 0.000 0.298 110 F C 2.472 178.186 175.800 -0.142 0.000 1.105 110 F CA 1.252 59.202 58.000 -0.083 0.000 1.239 110 F CB -0.330 38.625 39.000 -0.075 0.000 0.991 110 F HN -0.017 nan 8.300 nan 0.000 0.474 111 A N 0.107 122.898 122.820 -0.047 0.000 1.902 111 A HA -0.205 4.133 4.320 0.030 0.000 0.217 111 A C 2.016 179.539 177.584 -0.102 0.000 1.181 111 A CA 1.977 53.983 52.037 -0.051 0.000 0.623 111 A CB -1.090 18.113 19.000 0.339 0.000 0.818 111 A HN 0.457 nan 8.150 nan 0.000 0.443 112 D N -0.694 119.683 120.400 -0.039 0.000 2.116 112 D HA -0.198 4.460 4.640 0.030 0.000 0.193 112 D C 2.059 178.289 176.300 -0.117 0.000 0.998 112 D CA 1.684 55.661 54.000 -0.038 0.000 0.836 112 D CB -0.338 40.458 40.800 -0.006 0.000 0.951 112 D HN 0.578 nan 8.370 nan 0.000 0.449 113 R N 0.212 120.591 120.500 -0.201 0.000 2.092 113 R HA -0.084 4.274 4.340 0.030 0.000 0.231 113 R C 2.216 178.331 176.300 -0.307 0.000 1.119 113 R CA 0.922 56.889 56.100 -0.222 0.000 0.970 113 R CB -0.186 29.986 30.300 -0.213 0.000 0.864 113 R HN 0.107 nan 8.270 nan 0.000 0.440 114 I N 1.016 121.263 120.570 -0.539 0.000 2.500 114 I HA -0.143 4.046 4.170 0.030 0.000 0.252 114 I C 2.169 178.146 176.117 -0.234 0.000 1.142 114 I CA 0.976 61.951 61.300 -0.541 0.000 1.451 114 I CB -0.192 37.146 38.000 -1.104 0.000 1.093 114 I HN 0.116 nan 8.210 nan 0.000 0.430 115 E N 0.614 120.738 120.200 -0.126 0.000 2.072 115 E HA -0.177 4.191 4.350 0.030 0.000 0.191 115 E C 1.996 178.595 176.600 -0.003 0.000 0.985 115 E CA 0.989 57.406 56.400 0.028 0.000 0.801 115 E CB -0.186 29.562 29.700 0.080 0.000 0.750 115 E HN 0.495 nan 8.360 nan 0.000 0.452 116 Q N 0.186 119.965 119.800 -0.036 0.000 2.451 116 Q HA 0.038 4.397 4.340 0.030 0.000 0.206 116 Q C 0.702 176.688 176.000 -0.023 0.000 0.947 116 Q CA 0.358 56.149 55.803 -0.021 0.000 0.937 116 Q CB 0.099 28.823 28.738 -0.022 0.000 1.025 116 Q HN 0.209 nan 8.270 nan 0.000 0.511 117 N N -0.272 118.401 118.700 -0.045 0.000 2.275 117 N HA 0.190 4.949 4.740 0.030 0.000 0.236 117 N C 0.867 176.370 175.510 -0.012 0.000 1.154 117 N CA 0.296 53.328 53.050 -0.029 0.000 0.866 117 N CB 0.838 39.294 38.487 -0.051 0.000 1.093 117 N HN 0.094 nan 8.380 nan 0.000 0.515 118 A N 1.174 123.996 122.820 0.002 0.000 1.908 118 A HA -0.146 4.192 4.320 0.030 0.000 0.218 118 A C 1.818 179.426 177.584 0.039 0.000 1.181 118 A CA 1.292 53.348 52.037 0.031 0.000 0.627 118 A CB -0.054 18.976 19.000 0.050 0.000 0.818 118 A HN 0.094 nan 8.150 nan 0.000 0.445 119 E N -0.035 120.185 120.200 0.033 0.000 2.502 119 E HA 0.025 4.394 4.350 0.030 0.000 0.194 119 E C 0.500 177.125 176.600 0.042 0.000 1.062 119 E CA 0.127 56.549 56.400 0.036 0.000 0.867 119 E CB -0.045 29.672 29.700 0.029 0.000 0.888 119 E HN 0.569 nan 8.360 nan 0.000 0.510 120 R N 0.316 120.843 120.500 0.045 0.000 2.528 120 R HA 0.230 4.588 4.340 0.030 0.000 0.271 120 R C 1.048 177.399 176.300 0.086 0.000 1.056 120 R CA -0.087 56.050 56.100 0.060 0.000 1.117 120 R CB 0.749 31.086 30.300 0.061 0.000 1.085 120 R HN 0.008 nan 8.270 nan 0.000 0.530 121 E N 0.536 120.804 120.200 0.113 0.000 2.498 121 E HA 0.089 4.457 4.350 0.030 0.000 0.203 121 E C -0.821 175.940 176.600 0.268 0.000 1.013 121 E CA 0.110 56.605 56.400 0.158 0.000 0.927 121 E CB 0.611 30.382 29.700 0.119 0.000 1.012 121 E HN 0.282 nan 8.360 nan 0.000 0.482 122 F N 1.583 121.557 119.950 0.040 0.000 2.604 122 F HA 0.397 4.942 4.527 0.030 0.000 0.316 122 F C -1.703 174.096 175.800 -0.002 0.000 1.136 122 F CA -1.021 56.980 58.000 0.003 0.000 0.989 122 F CB 1.236 40.071 39.000 -0.276 0.000 1.258 122 F HN -0.165 nan 8.300 nan 0.000 0.451 123 I N 1.744 122.035 120.570 -0.466 0.000 2.918 123 I HA 0.497 4.685 4.170 0.030 0.000 0.301 123 I C -1.949 173.874 176.117 -0.491 0.000 1.312 123 I CA -1.122 59.993 61.300 -0.308 0.000 1.007 123 I CB 2.047 40.006 38.000 -0.067 0.000 1.281 123 I HN 0.499 nan 8.210 nan 0.000 0.440 124 Y N 3.131 123.332 120.300 -0.166 0.000 2.346 124 Y HA 0.370 4.938 4.550 0.031 0.000 0.330 124 Y C 0.971 176.872 175.900 0.002 0.000 1.178 124 Y CA 0.003 58.077 58.100 -0.043 0.000 1.331 124 Y CB 1.226 39.720 38.460 0.055 0.000 1.253 124 Y HN 0.497 nan 8.280 nan 0.000 0.529 125 L N 2.018 123.360 121.223 0.198 0.000 2.185 125 L HA 0.223 4.582 4.340 0.030 0.000 0.198 125 L C -0.127 176.830 176.870 0.145 0.000 1.079 125 L CA 0.532 55.461 54.840 0.147 0.000 0.780 125 L CB 0.191 42.309 42.059 0.097 0.000 0.955 125 L HN 0.443 nan 8.230 nan 0.000 0.462 126 V N -0.554 119.455 119.914 0.159 0.000 3.077 126 V HA 0.417 4.555 4.120 0.030 0.000 0.299 126 V C -1.450 174.724 176.094 0.133 0.000 1.276 126 V CA -0.670 61.695 62.300 0.109 0.000 0.993 126 V CB 2.622 34.479 31.823 0.057 0.000 1.076 126 V HN 0.161 nan 8.190 nan 0.000 0.434 127 R N 2.927 123.467 120.500 0.065 0.000 2.514 127 R HA 0.656 5.014 4.340 0.030 0.000 0.301 127 R C 0.492 176.814 176.300 0.037 0.000 0.962 127 R CA 0.230 56.362 56.100 0.053 0.000 0.882 127 R CB 1.755 32.024 30.300 -0.051 0.000 1.143 127 R HN 1.651 nan 8.270 nan 0.000 0.452 128 G N 2.942 111.769 108.800 0.046 0.000 2.248 128 G HA2 -0.239 3.739 3.960 0.030 0.000 0.263 128 G HA3 -0.239 3.739 3.960 0.030 0.000 0.263 128 G C -0.174 174.738 174.900 0.021 0.000 1.082 128 G CA -0.250 44.869 45.100 0.030 0.000 0.863 128 G HN 0.367 nan 8.290 nan 0.000 0.495 129 L N 0.354 121.590 121.223 0.021 0.000 2.456 129 L HA 0.618 4.976 4.340 0.030 0.000 0.257 129 L C 1.671 178.540 176.870 -0.002 0.000 1.162 129 L CA -0.252 54.593 54.840 0.008 0.000 0.808 129 L CB 0.759 42.822 42.059 0.007 0.000 1.136 129 L HN 0.458 nan 8.230 nan 0.000 0.466 130 T N -2.375 112.173 114.554 -0.011 0.000 2.898 130 T HA 0.166 4.534 4.350 0.030 0.000 0.301 130 T C -1.903 172.787 174.700 -0.018 0.000 1.049 130 T CA -1.474 60.615 62.100 -0.019 0.000 1.095 130 T CB 1.153 70.005 68.868 -0.026 0.000 0.976 130 T HN 0.345 nan 8.240 nan 0.000 0.539 131 P HA -0.082 nan 4.420 nan 0.000 0.216 131 P C 1.255 178.545 177.300 -0.017 0.000 1.150 131 P CA 1.184 64.272 63.100 -0.019 0.000 0.843 131 P CB 0.088 31.777 31.700 -0.018 0.000 0.787 132 E N -0.730 119.459 120.200 -0.018 0.000 2.158 132 E HA -0.146 4.223 4.350 0.030 0.000 0.191 132 E C 2.133 178.722 176.600 -0.020 0.000 0.982 132 E CA 0.741 57.130 56.400 -0.018 0.000 0.823 132 E CB -0.289 29.400 29.700 -0.019 0.000 0.766 132 E HN 0.403 nan 8.360 nan 0.000 0.468 133 Q N -0.005 119.784 119.800 -0.020 0.000 2.083 133 Q HA -0.057 4.301 4.340 0.030 0.000 0.198 133 Q C 2.319 178.307 176.000 -0.021 0.000 0.969 133 Q CA 1.204 56.995 55.803 -0.020 0.000 0.838 133 Q CB -0.109 28.617 28.738 -0.019 0.000 0.900 133 Q HN 0.308 nan 8.270 nan 0.000 0.436 134 G N 0.772 109.562 108.800 -0.017 0.000 2.443 134 G HA2 -0.229 3.749 3.960 0.030 0.000 0.219 134 G HA3 -0.229 3.749 3.960 0.030 0.000 0.219 134 G C 1.236 176.122 174.900 -0.023 0.000 1.131 134 G CA 0.393 45.484 45.100 -0.015 0.000 0.775 134 G HN 0.182 nan 8.290 nan 0.000 0.547 135 E N 0.687 120.873 120.200 -0.023 0.000 2.208 135 E HA -0.056 4.312 4.350 0.030 0.000 0.193 135 E C 2.736 179.317 176.600 -0.031 0.000 0.988 135 E CA 0.768 57.152 56.400 -0.026 0.000 0.828 135 E CB -0.364 29.323 29.700 -0.021 0.000 0.763 135 E HN 0.383 nan 8.360 nan 0.000 0.478 136 G N 1.178 109.960 108.800 -0.030 0.000 2.446 136 G HA2 -0.230 3.748 3.960 0.030 0.000 0.217 136 G HA3 -0.230 3.748 3.960 0.030 0.000 0.217 136 G C 1.803 176.678 174.900 -0.041 0.000 1.168 136 G CA 0.949 46.029 45.100 -0.033 0.000 0.771 136 G HN 0.176 nan 8.290 nan 0.000 0.551 137 V N 1.017 120.903 119.914 -0.046 0.000 2.427 137 V HA -0.074 4.064 4.120 0.030 0.000 0.248 137 V C 2.741 178.797 176.094 -0.064 0.000 1.051 137 V CA 1.255 63.521 62.300 -0.057 0.000 1.048 137 V CB -0.321 31.466 31.823 -0.060 0.000 0.666 137 V HN 0.374 nan 8.190 nan 0.000 0.456 138 I N 0.602 121.135 120.570 -0.061 0.000 2.394 138 I HA -0.192 3.996 4.170 0.030 0.000 0.251 138 I C 2.548 178.627 176.117 -0.064 0.000 1.136 138 I CA 1.263 62.519 61.300 -0.073 0.000 1.425 138 I CB -0.422 37.541 38.000 -0.062 0.000 1.079 138 I HN 0.285 nan 8.210 nan 0.000 0.425 139 A N 1.091 123.881 122.820 -0.050 0.000 2.015 139 A HA -0.105 4.233 4.320 0.030 0.000 0.219 139 A C 1.945 179.504 177.584 -0.042 0.000 1.163 139 A CA 1.083 53.094 52.037 -0.042 0.000 0.646 139 A CB -0.603 18.377 19.000 -0.034 0.000 0.806 139 A HN 0.489 nan 8.150 nan 0.000 0.448 140 L N -3.511 117.684 121.223 -0.046 0.000 2.612 140 L HA 0.350 4.708 4.340 0.030 0.000 0.230 140 L C 0.461 177.304 176.870 -0.044 0.000 1.140 140 L CA 0.262 55.078 54.840 -0.040 0.000 0.896 140 L CB -1.060 40.977 42.059 -0.037 0.000 1.065 140 L HN 0.250 nan 8.230 nan 0.000 0.447 141 K N -0.833 119.531 120.400 -0.059 0.000 3.035 141 K HA -0.136 4.202 4.320 0.030 0.000 0.262 141 K C -0.276 176.284 176.600 -0.067 0.000 1.024 141 K CA 0.626 56.872 56.287 -0.068 0.000 0.748 141 K CB -2.097 30.371 32.500 -0.052 0.000 1.247 141 K HN 0.294 nan 8.250 nan 0.000 0.482 142 V N 1.386 121.259 119.914 -0.068 0.000 2.508 142 V HA 0.107 4.245 4.120 0.030 0.000 0.281 142 V C -1.595 174.444 176.094 -0.092 0.000 1.041 142 V CA -1.356 60.920 62.300 -0.041 0.000 1.016 142 V CB 0.650 32.474 31.823 0.002 0.000 0.984 142 V HN 0.090 nan 8.190 nan 0.000 0.478 143 P HA 0.197 nan 4.420 nan 0.000 0.265 143 P C 0.901 178.127 177.300 -0.124 0.000 1.193 143 P CA 1.172 64.213 63.100 -0.099 0.000 0.765 143 P CB 0.514 32.193 31.700 -0.034 0.000 0.823 144 G N 1.132 109.777 108.800 -0.259 0.000 2.143 144 G HA2 -0.189 3.789 3.960 0.030 0.000 0.249 144 G HA3 -0.189 3.789 3.960 0.030 0.000 0.249 144 G C -0.064 174.595 174.900 -0.401 0.000 0.981 144 G CA -0.192 44.754 45.100 -0.256 0.000 0.665 144 G HN 0.530 nan 8.290 nan 0.000 0.528 145 V N 0.732 120.327 119.914 -0.532 0.000 2.370 145 V HA 0.720 4.858 4.120 0.030 0.000 0.283 145 V C 0.002 175.649 176.094 -0.744 0.000 1.023 145 V CA -0.757 61.255 62.300 -0.480 0.000 0.857 145 V CB 0.956 32.623 31.823 -0.260 0.000 0.985 145 V HN 0.270 nan 8.190 nan 0.000 0.443 146 Y N 1.790 121.672 120.300 -0.696 0.000 2.659 146 Y HA 0.734 5.302 4.550 0.030 0.000 0.333 146 Y C 0.549 176.185 175.900 -0.440 0.000 1.064 146 Y CA -0.773 56.912 58.100 -0.691 0.000 1.141 146 Y CB 2.213 39.925 38.460 -1.246 0.000 1.316 146 Y HN 0.617 nan 8.280 nan 0.000 0.509 147 S N 0.514 116.217 115.700 0.004 0.000 2.548 147 S HA 0.815 5.303 4.470 0.030 0.000 0.286 147 S C -1.379 173.352 174.600 0.219 0.000 1.098 147 S CA -0.702 57.553 58.200 0.092 0.000 0.930 147 S CB 1.410 64.634 63.200 0.040 0.000 1.070 147 S HN 0.539 nan 8.310 nan 0.000 0.480 148 I N 1.490 122.197 120.570 0.230 0.000 2.478 148 I HA 0.313 4.501 4.170 0.030 0.000 0.287 148 I C -0.579 175.591 176.117 0.089 0.000 1.042 148 I CA -0.464 60.960 61.300 0.206 0.000 1.067 148 I CB 2.151 40.320 38.000 0.282 0.000 1.233 148 I HN 0.739 nan 8.210 nan 0.000 0.431 149 E N 6.260 126.469 120.200 0.016 0.000 1.996 149 E HA 0.219 4.587 4.350 0.030 0.000 0.280 149 E C -0.586 175.874 176.600 -0.232 0.000 1.092 149 E CA -0.116 56.219 56.400 -0.108 0.000 0.862 149 E CB 0.897 30.525 29.700 -0.121 0.000 1.066 149 E HN 0.498 nan 8.360 nan 0.000 0.396 150 E N 1.623 121.685 120.200 -0.231 0.000 2.601 150 E HA 0.498 4.866 4.350 0.030 0.000 0.250 150 E C -0.711 175.563 176.600 -0.544 0.000 1.099 150 E CA -0.748 55.502 56.400 -0.251 0.000 0.968 150 E CB 0.957 30.644 29.700 -0.021 0.000 1.290 150 E HN 0.200 nan 8.360 nan 0.000 0.505 151 F N 0.045 120.012 119.950 0.029 0.000 2.546 151 F HA 0.499 5.044 4.527 0.030 0.000 0.320 151 F C 0.084 175.877 175.800 -0.013 0.000 1.076 151 F CA -0.801 57.196 58.000 -0.006 0.000 0.928 151 F CB 1.684 40.642 39.000 -0.070 0.000 1.189 151 F HN 0.043 nan 8.300 nan 0.000 0.465 152 R N 1.674 122.273 120.500 0.165 0.000 2.628 152 R HA 0.555 4.913 4.340 0.030 0.000 0.288 152 R C -0.933 175.397 176.300 0.050 0.000 0.980 152 R CA -1.128 55.026 56.100 0.090 0.000 0.891 152 R CB 1.695 32.034 30.300 0.066 0.000 1.188 152 R HN 0.652 nan 8.270 nan 0.000 0.450 153 R N 2.439 122.936 120.500 -0.005 0.000 2.491 153 R HA 0.166 4.524 4.340 0.030 0.000 0.283 153 R C -1.194 174.986 176.300 -0.200 0.000 1.072 153 R CA 0.358 56.364 56.100 -0.157 0.000 1.048 153 R CB 0.215 30.383 30.300 -0.220 0.000 0.983 153 R HN 0.415 nan 8.270 nan 0.000 0.450 154 F N 3.827 123.511 119.950 -0.444 0.000 2.551 154 F HA 0.412 4.958 4.527 0.031 0.000 0.316 154 F C -1.477 174.007 175.800 -0.526 0.000 1.089 154 F CA -1.097 56.671 58.000 -0.387 0.000 0.915 154 F CB 1.238 40.150 39.000 -0.146 0.000 1.186 154 F HN 0.516 nan 8.300 nan 0.000 0.456 155 Y N 6.649 126.450 120.300 -0.832 0.000 2.575 155 Y HA 0.330 4.899 4.550 0.032 0.000 0.326 155 Y C -1.948 173.422 175.900 -0.884 0.000 0.979 155 Y CA -1.931 55.796 58.100 -0.621 0.000 1.286 155 Y CB 0.906 39.159 38.460 -0.344 0.000 1.093 155 Y HN 0.460 nan 8.280 nan 0.000 0.501 156 P HA -0.184 nan 4.420 nan 0.000 0.220 156 P C 1.188 178.426 177.300 -0.104 0.000 1.148 156 P CA 1.483 64.412 63.100 -0.286 0.000 0.803 156 P CB 0.421 32.136 31.700 0.025 0.000 0.782 157 A N -1.401 121.369 122.820 -0.084 0.000 2.251 157 A HA 0.456 4.794 4.320 0.030 0.000 0.209 157 A C 1.620 179.102 177.584 -0.170 0.000 1.187 157 A CA 0.808 52.812 52.037 -0.054 0.000 0.823 157 A CB -1.243 17.707 19.000 -0.083 0.000 0.846 157 A HN 0.257 nan 8.150 nan 0.000 0.486 158 G N 1.218 109.903 108.800 -0.191 0.000 2.660 158 G HA2 -0.455 3.523 3.960 0.030 0.000 0.321 158 G HA3 -0.455 3.523 3.960 0.030 0.000 0.321 158 G C 1.029 175.733 174.900 -0.328 0.000 1.246 158 G CA 0.808 45.776 45.100 -0.219 0.000 1.000 158 G HN 0.856 nan 8.290 nan 0.000 0.550 159 E N 1.181 121.182 120.200 -0.332 0.000 2.427 159 E HA 0.059 4.427 4.350 0.030 0.000 0.196 159 E C 2.546 178.888 176.600 -0.430 0.000 1.028 159 E CA 1.559 57.715 56.400 -0.408 0.000 0.864 159 E CB -0.239 29.304 29.700 -0.262 0.000 0.813 159 E HN 0.512 nan 8.360 nan 0.000 0.514 160 V N 1.018 120.618 119.914 -0.523 0.000 2.626 160 V HA -0.130 4.009 4.120 0.030 0.000 0.252 160 V C 1.855 177.683 176.094 -0.443 0.000 1.067 160 V CA 1.427 63.298 62.300 -0.715 0.000 1.081 160 V CB 0.109 31.286 31.823 -1.077 0.000 0.686 160 V HN 0.194 nan 8.190 nan 0.000 0.468 161 V N -0.840 118.856 119.914 -0.363 0.000 3.078 161 V HA 0.407 4.545 4.120 0.030 0.000 0.344 161 V C 1.752 177.704 176.094 -0.237 0.000 1.409 161 V CA 0.430 62.587 62.300 -0.238 0.000 1.146 161 V CB 0.231 31.946 31.823 -0.179 0.000 1.126 161 V HN 0.342 nan 8.190 nan 0.000 0.513 162 A N -0.059 122.533 122.820 -0.379 0.000 1.933 162 A HA -0.210 4.128 4.320 0.030 0.000 0.218 162 A C 1.900 179.420 177.584 -0.107 0.000 1.175 162 A CA 2.201 53.967 52.037 -0.452 0.000 0.628 162 A CB -0.614 17.815 19.000 -0.951 0.000 0.814 162 A HN 0.704 nan 8.150 nan 0.000 0.444 163 H N -0.970 118.129 119.070 0.048 0.000 2.389 163 H HA 0.085 4.658 4.556 0.028 0.000 0.299 163 H C 2.480 177.929 175.328 0.202 0.000 1.081 163 H CA 0.766 56.920 56.048 0.177 0.000 1.345 163 H CB 0.056 29.895 29.762 0.130 0.000 1.393 163 H HN 0.567 nan 8.280 nan 0.000 0.520 164 A N 0.471 123.419 122.820 0.213 0.000 1.872 164 A HA -0.093 4.245 4.320 0.030 0.000 0.214 164 A C 2.507 180.239 177.584 0.247 0.000 1.187 164 A CA 1.358 53.522 52.037 0.211 0.000 0.614 164 A CB -0.618 18.428 19.000 0.077 0.000 0.826 164 A HN 0.195 nan 8.150 nan 0.000 0.442 165 V N -0.905 119.060 119.914 0.084 0.000 2.407 165 V HA 0.255 4.393 4.120 0.030 0.000 0.245 165 V C 1.823 177.914 176.094 -0.004 0.000 1.041 165 V CA 1.179 63.491 62.300 0.020 0.000 1.040 165 V CB -1.684 30.082 31.823 -0.094 0.000 0.671 165 V HN 1.198 nan 8.190 nan 0.000 0.455 166 G N 0.662 109.459 108.800 -0.006 0.000 2.542 166 G HA2 -0.179 3.800 3.960 0.030 0.000 0.235 166 G HA3 -0.179 3.800 3.960 0.030 0.000 0.235 166 G C -0.462 174.423 174.900 -0.024 0.000 1.286 166 G CA 0.090 45.193 45.100 0.004 0.000 0.904 166 G HN 1.139 nan 8.290 nan 0.000 0.577 167 F N -2.229 117.724 119.950 0.004 0.000 2.745 167 F HA 0.867 5.411 4.527 0.029 0.000 0.316 167 F C 0.118 176.019 175.800 0.168 0.000 1.155 167 F CA -0.216 57.850 58.000 0.110 0.000 0.937 167 F CB 1.064 40.147 39.000 0.138 0.000 1.361 167 F HN 1.227 nan 8.300 nan 0.000 0.472 168 T N -2.048 112.805 114.554 0.498 0.000 2.938 168 T HA 0.470 4.838 4.350 0.030 0.000 0.285 168 T C -0.657 174.255 174.700 0.354 0.000 1.028 168 T CA -0.675 61.602 62.100 0.296 0.000 1.005 168 T CB 1.816 70.813 68.868 0.215 0.000 1.157 168 T HN 0.615 nan 8.240 nan 0.000 0.550 169 D N -0.165 120.359 120.400 0.207 0.000 2.346 169 D HA 0.080 4.738 4.640 0.030 0.000 0.249 169 D C 1.481 177.858 176.300 0.128 0.000 1.308 169 D CA -0.568 53.529 54.000 0.163 0.000 0.987 169 D CB 0.707 41.565 40.800 0.097 0.000 1.114 169 D HN 0.307 nan 8.370 nan 0.000 0.529 170 V N 0.549 120.511 119.914 0.080 0.000 2.809 170 V HA -0.127 4.011 4.120 0.030 0.000 0.256 170 V C 0.936 177.055 176.094 0.043 0.000 1.080 170 V CA 1.570 63.897 62.300 0.044 0.000 1.102 170 V CB -0.178 31.642 31.823 -0.005 0.000 0.705 170 V HN 0.378 nan 8.190 nan 0.000 0.475 171 D N -0.407 120.023 120.400 0.050 0.000 2.340 171 D HA 0.010 4.668 4.640 0.030 0.000 0.220 171 D C 0.562 176.905 176.300 0.073 0.000 1.039 171 D CA 0.564 54.597 54.000 0.056 0.000 0.866 171 D CB 0.025 40.853 40.800 0.046 0.000 0.913 171 D HN 0.457 nan 8.370 nan 0.000 0.523 172 D N 0.974 121.424 120.400 0.084 0.000 2.746 172 D HA -0.164 4.494 4.640 0.030 0.000 0.236 172 D C -0.497 175.844 176.300 0.069 0.000 1.129 172 D CA 0.511 54.562 54.000 0.086 0.000 0.691 172 D CB -0.773 40.078 40.800 0.084 0.000 1.077 172 D HN 0.264 nan 8.370 nan 0.000 0.432 173 R N -0.194 120.346 120.500 0.067 0.000 2.346 173 R HA 0.593 4.951 4.340 0.030 0.000 0.311 173 R C 0.958 177.281 176.300 0.037 0.000 0.983 173 R CA -0.258 55.868 56.100 0.045 0.000 0.880 173 R CB 1.455 31.774 30.300 0.032 0.000 1.100 173 R HN 0.125 nan 8.270 nan 0.000 0.453 174 G N 1.774 110.582 108.800 0.013 0.000 2.340 174 G HA2 -0.002 3.977 3.960 0.030 0.000 0.245 174 G HA3 -0.002 3.977 3.960 0.030 0.000 0.245 174 G C 0.437 175.265 174.900 -0.121 0.000 1.294 174 G CA -0.360 44.714 45.100 -0.044 0.000 0.896 174 G HN 0.565 nan 8.290 nan 0.000 0.522 175 R N 0.936 121.270 120.500 -0.277 0.000 2.531 175 R HA 0.234 4.592 4.340 0.030 0.000 0.316 175 R C -0.147 175.848 176.300 -0.510 0.000 0.955 175 R CA -0.082 55.830 56.100 -0.315 0.000 1.120 175 R CB 1.162 31.357 30.300 -0.175 0.000 1.361 175 R HN 0.520 nan 8.270 nan 0.000 0.534 176 E N -0.430 119.386 120.200 -0.641 0.000 2.407 176 E HA 0.380 4.749 4.350 0.030 0.000 0.279 176 E C 0.027 176.397 176.600 -0.383 0.000 1.012 176 E CA 0.173 56.248 56.400 -0.541 0.000 0.800 176 E CB 2.440 31.698 29.700 -0.736 0.000 1.276 176 E HN 0.118 nan 8.360 nan 0.000 0.452 177 G N 2.865 111.429 108.800 -0.394 0.000 2.627 177 G HA2 -0.333 3.645 3.960 0.030 0.000 0.312 177 G HA3 -0.333 3.645 3.960 0.030 0.000 0.312 177 G C 1.187 175.865 174.900 -0.370 0.000 1.299 177 G CA 0.437 45.234 45.100 -0.505 0.000 0.989 177 G HN 0.496 nan 8.290 nan 0.000 0.547 178 I N 1.488 122.033 120.570 -0.042 0.000 2.208 178 I HA -0.115 4.073 4.170 0.030 0.000 0.245 178 I C 2.791 178.986 176.117 0.130 0.000 1.097 178 I CA 2.261 63.649 61.300 0.148 0.000 1.363 178 I CB -1.317 36.810 38.000 0.211 0.000 1.051 178 I HN 0.564 nan 8.210 nan 0.000 0.413 179 E N 0.469 120.697 120.200 0.047 0.000 2.097 179 E HA -0.266 4.102 4.350 0.030 0.000 0.196 179 E C 2.169 178.768 176.600 -0.002 0.000 1.000 179 E CA 1.308 57.736 56.400 0.047 0.000 0.804 179 E CB -0.411 29.302 29.700 0.022 0.000 0.740 179 E HN 0.346 nan 8.360 nan 0.000 0.454 180 L N 0.713 121.870 121.223 -0.110 0.000 2.023 180 L HA 0.015 4.373 4.340 0.030 0.000 0.205 180 L C 2.267 179.063 176.870 -0.124 0.000 1.073 180 L CA 2.113 56.870 54.840 -0.139 0.000 0.745 180 L CB -0.881 41.043 42.059 -0.226 0.000 0.900 180 L HN 0.011 nan 8.230 nan 0.000 0.435 181 A N -0.948 121.768 122.820 -0.173 0.000 1.940 181 A HA -0.176 4.163 4.320 0.030 0.000 0.219 181 A C 1.608 178.984 177.584 -0.346 0.000 1.176 181 A CA 1.836 53.706 52.037 -0.278 0.000 0.631 181 A CB -0.975 17.825 19.000 -0.335 0.000 0.814 181 A HN 0.482 nan 8.150 nan 0.000 0.446 182 F N -0.474 119.459 119.950 -0.029 0.000 2.837 182 F HA 0.185 4.730 4.527 0.030 0.000 0.298 182 F C 1.271 177.131 175.800 0.101 0.000 1.161 182 F CA -0.183 57.841 58.000 0.040 0.000 1.353 182 F CB 0.109 39.137 39.000 0.048 0.000 0.951 182 F HN 0.245 nan 8.300 nan 0.000 0.508 183 D N 0.901 121.386 120.400 0.142 0.000 2.117 183 D HA -0.228 4.430 4.640 0.030 0.000 0.197 183 D C 2.173 178.549 176.300 0.127 0.000 0.987 183 D CA 1.518 55.584 54.000 0.111 0.000 0.829 183 D CB 0.169 40.988 40.800 0.032 0.000 0.961 183 D HN 0.439 nan 8.370 nan 0.000 0.460 184 E N -0.827 119.449 120.200 0.127 0.000 2.150 184 E HA -0.157 4.211 4.350 0.030 0.000 0.193 184 E C 1.878 178.587 176.600 0.183 0.000 0.985 184 E CA 0.595 57.066 56.400 0.119 0.000 0.814 184 E CB -0.264 29.493 29.700 0.095 0.000 0.752 184 E HN 0.540 nan 8.360 nan 0.000 0.466 185 W N 0.894 122.239 121.300 0.075 0.000 2.407 185 W HA -0.147 4.531 4.660 0.030 0.000 0.305 185 W C 1.471 178.029 176.519 0.064 0.000 1.196 185 W CA 0.891 58.290 57.345 0.090 0.000 1.311 185 W CB -0.156 29.408 29.460 0.174 0.000 1.135 185 W HN 0.093 nan 8.180 nan 0.000 0.514 186 L N 0.813 122.166 121.223 0.217 0.000 2.240 186 L HA -0.048 4.311 4.340 0.030 0.000 0.211 186 L C 2.811 179.674 176.870 -0.012 0.000 1.106 186 L CA 0.969 55.855 54.840 0.076 0.000 0.793 186 L CB -1.088 41.072 42.059 0.167 0.000 0.927 186 L HN -0.104 nan 8.230 nan 0.000 0.446 187 A N 0.052 122.879 122.820 0.012 0.000 1.873 187 A HA 0.244 4.582 4.320 0.030 0.000 0.215 187 A C 1.515 179.074 177.584 -0.040 0.000 1.186 187 A CA 1.219 53.252 52.037 -0.006 0.000 0.616 187 A CB -0.807 18.203 19.000 0.017 0.000 0.823 187 A HN 0.456 nan 8.150 nan 0.000 0.442 188 G N -1.993 106.771 108.800 -0.061 0.000 2.693 188 G HA2 0.087 4.065 3.960 0.030 0.000 0.226 188 G HA3 0.087 4.065 3.960 0.030 0.000 0.226 188 G C -0.028 174.851 174.900 -0.034 0.000 1.354 188 G CA 0.492 45.550 45.100 -0.069 0.000 0.873 188 G HN 1.927 nan 8.290 nan 0.000 0.562 189 V N -2.814 117.084 119.914 -0.027 0.000 2.483 189 V HA 0.768 4.907 4.120 0.030 0.000 0.297 189 V C -2.365 173.731 176.094 0.002 0.000 1.027 189 V CA -1.964 60.328 62.300 -0.012 0.000 0.855 189 V CB 1.995 33.807 31.823 -0.018 0.000 0.995 189 V HN 0.756 nan 8.190 nan 0.000 0.424 190 P HA 0.410 nan 4.420 nan 0.000 0.272 190 P C 0.444 177.753 177.300 0.014 0.000 1.223 190 P CA 0.524 63.641 63.100 0.028 0.000 0.784 190 P CB 0.862 32.580 31.700 0.029 0.000 0.923 191 G N 1.140 109.955 108.800 0.025 0.000 2.531 191 G HA2 0.561 4.540 3.960 0.030 0.000 0.313 191 G HA3 0.561 4.540 3.960 0.030 0.000 0.313 191 G C -1.075 173.828 174.900 0.005 0.000 1.238 191 G CA -0.640 44.468 45.100 0.013 0.000 0.994 191 G HN 0.332 nan 8.290 nan 0.000 0.493 192 K N -0.319 120.080 120.400 -0.003 0.000 2.426 192 K HA 0.414 4.752 4.320 0.030 0.000 0.254 192 K C -0.666 175.969 176.600 0.058 0.000 0.936 192 K CA -0.579 55.708 56.287 -0.000 0.000 0.801 192 K CB 2.582 35.020 32.500 -0.104 0.000 1.139 192 K HN 0.371 nan 8.250 nan 0.000 0.424 193 R N 2.220 122.780 120.500 0.099 0.000 2.295 193 R HA 0.127 4.485 4.340 0.030 0.000 0.324 193 R C -0.811 175.581 176.300 0.154 0.000 0.968 193 R CA -0.498 55.665 56.100 0.104 0.000 0.837 193 R CB 1.224 31.565 30.300 0.069 0.000 1.133 193 R HN 0.532 nan 8.270 nan 0.000 0.450 194 Q N 3.233 123.118 119.800 0.141 0.000 2.286 194 Q HA 0.252 4.611 4.340 0.030 0.000 0.267 194 Q C -1.257 174.730 176.000 -0.022 0.000 1.028 194 Q CA -0.075 55.753 55.803 0.043 0.000 0.901 194 Q CB 1.000 29.771 28.738 0.055 0.000 1.183 194 Q HN 0.349 nan 8.270 nan 0.000 0.392 195 V N 5.260 125.119 119.914 -0.092 0.000 2.709 195 V HA 0.353 4.492 4.120 0.030 0.000 0.308 195 V C -1.127 174.925 176.094 -0.069 0.000 1.062 195 V CA -0.908 61.361 62.300 -0.053 0.000 0.901 195 V CB 2.011 33.815 31.823 -0.032 0.000 1.003 195 V HN 0.727 nan 8.190 nan 0.000 0.425 196 L N 6.119 127.323 121.223 -0.031 0.000 2.282 196 L HA 0.623 4.981 4.340 0.030 0.000 0.288 196 L C -0.320 176.549 176.870 -0.002 0.000 1.033 196 L CA 0.148 54.974 54.840 -0.024 0.000 0.807 196 L CB 1.019 43.072 42.059 -0.010 0.000 1.209 196 L HN 0.615 nan 8.230 nan 0.000 0.423 197 K N 3.065 123.463 120.400 -0.004 0.000 2.316 197 K HA 0.471 4.809 4.320 0.030 0.000 0.251 197 K C -0.980 175.633 176.600 0.022 0.000 0.934 197 K CA -0.927 55.371 56.287 0.019 0.000 0.802 197 K CB 1.628 34.137 32.500 0.015 0.000 1.171 197 K HN 0.687 nan 8.250 nan 0.000 0.426 198 D N 0.546 120.970 120.400 0.039 0.000 2.414 198 D HA 0.027 4.685 4.640 0.030 0.000 0.259 198 D C 0.288 176.609 176.300 0.035 0.000 1.269 198 D CA -0.364 53.656 54.000 0.034 0.000 1.028 198 D CB 0.545 41.369 40.800 0.040 0.000 1.093 198 D HN 0.381 nan 8.370 nan 0.000 0.545 199 R N -0.716 119.802 120.500 0.031 0.000 2.346 199 R HA 0.142 4.501 4.340 0.030 0.000 0.225 199 R C 1.687 178.012 176.300 0.041 0.000 0.987 199 R CA 0.023 56.141 56.100 0.030 0.000 1.106 199 R CB -0.044 30.270 30.300 0.022 0.000 1.090 199 R HN 0.344 nan 8.270 nan 0.000 0.502 200 R N 0.213 120.746 120.500 0.055 0.000 2.066 200 R HA 0.033 4.391 4.340 0.030 0.000 0.224 200 R C 1.037 177.389 176.300 0.088 0.000 1.122 200 R CA 1.018 57.160 56.100 0.070 0.000 0.974 200 R CB 0.208 30.556 30.300 0.081 0.000 0.871 200 R HN 0.077 nan 8.270 nan 0.000 0.435 201 G N 1.040 109.902 108.800 0.104 0.000 2.603 201 G HA2 0.227 4.205 3.960 0.030 0.000 0.324 201 G HA3 0.227 4.205 3.960 0.030 0.000 0.324 201 G C -1.004 173.978 174.900 0.136 0.000 1.178 201 G CA -0.579 44.579 45.100 0.095 0.000 1.023 201 G HN 0.079 nan 8.290 nan 0.000 0.482 202 R N 2.336 122.921 120.500 0.143 0.000 2.489 202 R HA 0.236 4.594 4.340 0.030 0.000 0.287 202 R C 0.291 176.681 176.300 0.150 0.000 1.053 202 R CA -0.369 55.850 56.100 0.198 0.000 1.036 202 R CB 0.979 31.376 30.300 0.161 0.000 0.966 202 R HN 0.374 nan 8.270 nan 0.000 0.432 203 V N 7.522 127.529 119.914 0.156 0.000 2.508 203 V HA 0.302 4.440 4.120 0.030 0.000 0.281 203 V C 0.250 176.420 176.094 0.127 0.000 1.041 203 V CA -0.157 62.200 62.300 0.095 0.000 1.016 203 V CB 0.203 32.044 31.823 0.031 0.000 0.984 203 V HN 0.729 nan 8.190 nan 0.000 0.478 207 V N 2.817 122.743 119.914 0.020 0.000 2.398 207 V HA 0.304 4.443 4.120 0.030 0.000 0.236 207 V C 0.874 176.983 176.094 0.025 0.000 1.054 207 V CA 0.819 63.130 62.300 0.018 0.000 1.060 207 V CB 0.028 31.855 31.823 0.007 0.000 0.707 207 V HN 0.633 nan 8.190 nan 0.000 0.480 208 Q N -1.638 118.181 119.800 0.033 0.000 2.776 208 Q HA 0.341 4.699 4.340 0.030 0.000 0.289 208 Q C -1.900 174.129 176.000 0.049 0.000 0.912 208 Q CA -0.529 55.296 55.803 0.037 0.000 0.789 208 Q CB 2.415 31.173 28.738 0.032 0.000 1.498 208 Q HN 0.121 nan 8.270 nan 0.000 0.408 209 V N 2.756 122.696 119.914 0.044 0.000 2.446 209 V HA 0.027 4.165 4.120 0.030 0.000 0.276 209 V C 0.916 177.036 176.094 0.043 0.000 1.030 209 V CA 0.915 63.242 62.300 0.045 0.000 1.033 209 V CB 0.724 32.569 31.823 0.035 0.000 0.993 209 V HN 0.935 nan 8.190 nan 0.000 0.477 210 T N 3.946 118.532 114.554 0.054 0.000 2.770 210 T HA 0.031 4.399 4.350 0.030 0.000 0.258 210 T C 0.667 175.367 174.700 0.000 0.000 1.039 210 T CA 1.031 63.153 62.100 0.036 0.000 1.143 210 T CB 0.056 68.946 68.868 0.036 0.000 0.866 210 T HN 0.536 nan 8.240 nan 0.000 0.428 211 K N 1.981 122.376 120.400 -0.010 0.000 2.471 211 K HA 0.352 4.690 4.320 0.030 0.000 0.252 211 K C -0.895 175.704 176.600 -0.002 0.000 0.938 211 K CA -0.615 55.663 56.287 -0.016 0.000 0.796 211 K CB 1.733 34.209 32.500 -0.040 0.000 1.161 211 K HN 0.100 nan 8.250 nan 0.000 0.425 212 N N 0.925 119.626 118.700 0.002 0.000 2.340 212 N HA 0.070 4.828 4.740 0.030 0.000 0.236 212 N C -0.318 175.199 175.510 0.011 0.000 1.296 212 N CA 0.177 53.233 53.050 0.010 0.000 0.896 212 N CB 0.754 39.245 38.487 0.007 0.000 1.127 212 N HN 0.602 nan 8.380 nan 0.000 0.442 213 A N 1.213 124.047 122.820 0.024 0.000 2.309 213 A HA 0.323 4.661 4.320 0.030 0.000 0.298 213 A C -0.089 177.500 177.584 0.009 0.000 1.165 213 A CA -0.443 51.610 52.037 0.027 0.000 0.821 213 A CB 0.522 19.558 19.000 0.061 0.000 1.102 213 A HN 0.375 nan 8.150 nan 0.000 0.500 214 K N 3.442 123.837 120.400 -0.008 0.000 2.307 214 K HA 0.434 4.772 4.320 0.030 0.000 0.263 214 K C -2.757 173.818 176.600 -0.043 0.000 0.973 214 K CA -2.109 54.160 56.287 -0.030 0.000 0.846 214 K CB 1.736 34.210 32.500 -0.043 0.000 1.100 214 K HN 0.500 nan 8.250 nan 0.000 0.438 215 P HA 0.004 nan 4.420 nan 0.000 0.271 215 P C 0.320 177.557 177.300 -0.106 0.000 1.244 215 P CA -0.240 62.822 63.100 -0.063 0.000 0.793 215 P CB 0.572 32.229 31.700 -0.072 0.000 0.984 216 G N 1.114 109.848 108.800 -0.109 0.000 2.572 216 G HA2 0.236 4.214 3.960 0.030 0.000 0.261 216 G HA3 0.236 4.214 3.960 0.030 0.000 0.261 216 G C -0.214 174.532 174.900 -0.255 0.000 1.197 216 G CA -0.452 44.541 45.100 -0.178 0.000 0.870 216 G HN 0.301 nan 8.290 nan 0.000 0.548 217 K N 0.266 120.368 120.400 -0.497 0.000 2.144 217 K HA 0.307 4.645 4.320 0.030 0.000 0.270 217 K C 0.568 177.003 176.600 -0.274 0.000 1.005 217 K CA -0.223 55.690 56.287 -0.623 0.000 0.932 217 K CB 1.316 32.873 32.500 -1.573 0.000 1.021 217 K HN 0.452 nan 8.250 nan 0.000 0.462 218 T N 1.957 116.482 114.554 -0.049 0.000 2.898 218 T HA 0.254 4.622 4.350 0.030 0.000 0.301 218 T C -0.206 174.677 174.700 0.304 0.000 1.049 218 T CA -0.279 61.883 62.100 0.103 0.000 1.095 218 T CB 0.369 69.280 68.868 0.071 0.000 0.976 218 T HN 0.265 nan 8.240 nan 0.000 0.539 219 L N 2.107 123.442 121.223 0.188 0.000 2.476 219 L HA 0.681 5.039 4.340 0.030 0.000 0.269 219 L C -0.856 176.007 176.870 -0.013 0.000 0.965 219 L CA -0.561 54.332 54.840 0.089 0.000 0.845 219 L CB 1.340 43.394 42.059 -0.008 0.000 1.259 219 L HN 0.753 nan 8.230 nan 0.000 0.403 220 A N 6.009 128.801 122.820 -0.046 0.000 2.260 220 A HA 0.697 5.035 4.320 0.030 0.000 0.314 220 A C -0.516 177.015 177.584 -0.088 0.000 1.257 220 A CA -0.553 51.458 52.037 -0.042 0.000 0.871 220 A CB 0.277 19.267 19.000 -0.017 0.000 1.166 220 A HN 0.742 nan 8.150 nan 0.000 0.522 221 L N 1.984 123.166 121.223 -0.069 0.000 2.475 221 L HA 0.189 4.547 4.340 0.030 0.000 0.253 221 L C 1.895 178.741 176.870 -0.042 0.000 1.198 221 L CA 0.090 54.888 54.840 -0.070 0.000 0.814 221 L CB 1.094 43.130 42.059 -0.038 0.000 1.134 221 L HN 0.957 nan 8.230 nan 0.000 0.478 222 S N 0.163 115.843 115.700 -0.032 0.000 2.453 222 S HA 0.021 4.509 4.470 0.030 0.000 0.231 222 S C 0.894 175.489 174.600 -0.009 0.000 1.005 222 S CA -0.028 58.162 58.200 -0.018 0.000 0.949 222 S CB -0.223 62.969 63.200 -0.014 0.000 0.774 222 S HN 0.338 nan 8.310 nan 0.000 0.510 223 I N 3.416 123.981 120.570 -0.008 0.000 2.775 223 I HA 0.097 4.285 4.170 0.030 0.000 0.290 223 I C 0.296 176.416 176.117 0.005 0.000 1.203 223 I CA 0.412 61.710 61.300 -0.003 0.000 1.433 223 I CB -0.203 37.793 38.000 -0.007 0.000 1.354 223 I HN 0.292 nan 8.210 nan 0.000 0.579 224 D N 5.933 126.339 120.400 0.011 0.000 2.392 224 D HA 0.092 4.750 4.640 0.030 0.000 0.228 224 D C 0.766 177.090 176.300 0.040 0.000 1.074 224 D CA -0.590 53.424 54.000 0.023 0.000 0.838 224 D CB 1.400 42.211 40.800 0.019 0.000 1.067 224 D HN 0.353 nan 8.370 nan 0.000 0.511 225 L N 5.528 126.786 121.223 0.058 0.000 2.127 225 L HA -0.121 4.237 4.340 0.030 0.000 0.211 225 L C 2.162 179.147 176.870 0.191 0.000 1.089 225 L CA 1.710 56.617 54.840 0.111 0.000 0.757 225 L CB -0.245 41.895 42.059 0.135 0.000 0.899 225 L HN 0.394 nan 8.230 nan 0.000 0.434 226 R N -1.083 119.491 120.500 0.123 0.000 2.073 226 R HA -0.128 4.231 4.340 0.030 0.000 0.234 226 R C 2.225 178.587 176.300 0.103 0.000 1.134 226 R CA 1.579 57.743 56.100 0.106 0.000 0.952 226 R CB -0.546 29.782 30.300 0.046 0.000 0.850 226 R HN 0.352 nan 8.270 nan 0.000 0.433 227 L N 0.505 121.766 121.223 0.064 0.000 2.046 227 L HA -0.191 4.167 4.340 0.030 0.000 0.208 227 L C 2.682 179.585 176.870 0.054 0.000 1.077 227 L CA 1.350 56.215 54.840 0.042 0.000 0.747 227 L CB -0.583 41.486 42.059 0.017 0.000 0.896 227 L HN 0.205 nan 8.230 nan 0.000 0.432 228 Q N -0.128 119.700 119.800 0.046 0.000 2.112 228 Q HA -0.248 4.110 4.340 0.030 0.000 0.206 228 Q C 2.075 178.075 176.000 -0.001 0.000 0.987 228 Q CA 2.041 57.844 55.803 -0.000 0.000 0.858 228 Q CB -0.406 28.297 28.738 -0.059 0.000 0.905 228 Q HN 0.412 nan 8.270 nan 0.000 0.420 229 Y N -0.597 119.708 120.300 0.008 0.000 2.163 229 Y HA -0.198 4.370 4.550 0.030 0.000 0.288 229 Y C 1.972 177.912 175.900 0.066 0.000 1.136 229 Y CA 1.382 59.493 58.100 0.018 0.000 1.147 229 Y CB -0.492 37.963 38.460 -0.009 0.000 0.987 229 Y HN 0.267 nan 8.280 nan 0.000 0.509 230 L N 0.258 121.599 121.223 0.196 0.000 1.990 230 L HA -0.245 4.114 4.340 0.030 0.000 0.213 230 L C 2.367 179.286 176.870 0.081 0.000 1.072 230 L CA 2.286 57.193 54.840 0.111 0.000 0.755 230 L CB -1.295 40.800 42.059 0.059 0.000 0.889 230 L HN 0.162 nan 8.230 nan 0.000 0.432 231 A N -1.348 121.511 122.820 0.065 0.000 1.883 231 A HA -0.333 4.006 4.320 0.030 0.000 0.217 231 A C 2.299 179.913 177.584 0.051 0.000 1.186 231 A CA 1.977 54.038 52.037 0.040 0.000 0.624 231 A CB -1.223 17.795 19.000 0.031 0.000 0.822 231 A HN 0.807 nan 8.150 nan 0.000 0.444 232 H N -0.438 118.618 119.070 -0.022 0.000 2.290 232 H HA -0.111 4.467 4.556 0.037 0.000 0.298 232 H C 2.290 177.615 175.328 -0.006 0.000 1.087 232 H CA 2.230 58.256 56.048 -0.037 0.000 1.291 232 H CB -0.114 29.583 29.762 -0.109 0.000 1.369 232 H HN 0.417 nan 8.280 nan 0.000 0.492 233 R N 0.002 120.569 120.500 0.112 0.000 2.081 233 R HA -0.113 4.245 4.340 0.030 0.000 0.235 233 R C 2.272 178.555 176.300 -0.027 0.000 1.131 233 R CA 1.476 57.613 56.100 0.062 0.000 0.960 233 R CB -0.060 30.328 30.300 0.147 0.000 0.856 233 R HN 0.484 nan 8.270 nan 0.000 0.436 234 E N 0.767 120.961 120.200 -0.010 0.000 2.107 234 E HA -0.140 4.228 4.350 0.030 0.000 0.191 234 E C 1.999 178.573 176.600 -0.043 0.000 0.982 234 E CA 0.630 57.018 56.400 -0.021 0.000 0.809 234 E CB -0.237 29.456 29.700 -0.011 0.000 0.756 234 E HN 0.127 nan 8.360 nan 0.000 0.459 235 L N 1.446 122.632 121.223 -0.061 0.000 2.046 235 L HA -0.168 4.190 4.340 0.030 0.000 0.208 235 L C 2.498 179.312 176.870 -0.094 0.000 1.077 235 L CA 1.762 56.562 54.840 -0.067 0.000 0.747 235 L CB -0.421 41.599 42.059 -0.065 0.000 0.896 235 L HN -0.056 nan 8.230 nan 0.000 0.432 236 R N 0.090 120.488 120.500 -0.170 0.000 2.080 236 R HA -0.173 4.185 4.340 0.030 0.000 0.236 236 R C 2.033 178.285 176.300 -0.080 0.000 1.137 236 R CA 2.366 58.368 56.100 -0.165 0.000 0.943 236 R CB -0.836 29.294 30.300 -0.282 0.000 0.846 236 R HN 0.612 nan 8.270 nan 0.000 0.431 237 N N -0.174 118.490 118.700 -0.061 0.000 2.061 237 N HA -0.203 4.556 4.740 0.030 0.000 0.193 237 N C 1.748 177.244 175.510 -0.024 0.000 1.030 237 N CA 1.376 54.408 53.050 -0.030 0.000 0.856 237 N CB -0.302 38.174 38.487 -0.019 0.000 1.023 237 N HN 0.385 nan 8.380 nan 0.000 0.424 238 A N 1.098 123.902 122.820 -0.027 0.000 1.908 238 A HA -0.142 4.196 4.320 0.030 0.000 0.218 238 A C 2.189 179.766 177.584 -0.012 0.000 1.181 238 A CA 1.107 53.133 52.037 -0.018 0.000 0.627 238 A CB -0.745 18.244 19.000 -0.018 0.000 0.818 238 A HN 0.256 nan 8.150 nan 0.000 0.445 239 L N -0.418 120.793 121.223 -0.019 0.000 2.017 239 L HA -0.122 4.236 4.340 0.030 0.000 0.208 239 L C 2.454 179.321 176.870 -0.004 0.000 1.073 239 L CA 1.591 56.424 54.840 -0.011 0.000 0.745 239 L CB -0.255 41.792 42.059 -0.020 0.000 0.894 239 L HN 0.429 nan 8.230 nan 0.000 0.432 240 L N -0.964 120.254 121.223 -0.008 0.000 2.027 240 L HA -0.210 4.148 4.340 0.030 0.000 0.206 240 L C 2.529 179.400 176.870 0.002 0.000 1.074 240 L CA 1.583 56.422 54.840 -0.002 0.000 0.745 240 L CB -0.708 41.349 42.059 -0.004 0.000 0.898 240 L HN 0.385 nan 8.230 nan 0.000 0.433 241 E N 0.826 121.026 120.200 -0.001 0.000 2.118 241 E HA -0.242 4.126 4.350 0.030 0.000 0.195 241 E C 1.318 177.922 176.600 0.007 0.000 0.992 241 E CA 1.621 58.022 56.400 0.002 0.000 0.804 241 E CB 0.080 29.778 29.700 -0.003 0.000 0.741 241 E HN 0.515 nan 8.360 nan 0.000 0.458 242 N N -1.263 117.443 118.700 0.011 0.000 2.236 242 N HA 0.134 4.892 4.740 0.030 0.000 0.196 242 N C 0.254 175.781 175.510 0.027 0.000 1.114 242 N CA 0.441 53.505 53.050 0.022 0.000 0.859 242 N CB 1.312 39.816 38.487 0.029 0.000 0.982 242 N HN 0.219 nan 8.380 nan 0.000 0.493 243 G N 0.552 109.363 108.800 0.019 0.000 2.273 243 G HA2 -0.279 3.699 3.960 0.030 0.000 0.280 243 G HA3 -0.279 3.699 3.960 0.030 0.000 0.280 243 G C 0.149 175.061 174.900 0.021 0.000 1.047 243 G CA 0.350 45.461 45.100 0.018 0.000 0.869 243 G HN 0.515 nan 8.290 nan 0.000 0.502 244 A N -0.739 122.093 122.820 0.020 0.000 2.322 244 A HA 0.734 5.072 4.320 0.030 0.000 0.269 244 A C 1.386 178.979 177.584 0.015 0.000 1.094 244 A CA 0.311 52.360 52.037 0.021 0.000 0.807 244 A CB 0.555 19.567 19.000 0.019 0.000 1.047 244 A HN 0.203 nan 8.150 nan 0.000 0.487 245 K N 0.280 120.688 120.400 0.014 0.000 2.211 245 K HA 0.335 4.673 4.320 0.030 0.000 0.201 245 K C 0.618 177.226 176.600 0.014 0.000 1.052 245 K CA 1.362 57.657 56.287 0.013 0.000 0.973 245 K CB -0.122 32.384 32.500 0.010 0.000 0.766 245 K HN 0.871 nan 8.250 nan 0.000 0.466 246 A N -0.132 122.693 122.820 0.009 0.000 2.581 246 A HA 0.720 5.058 4.320 0.030 0.000 0.290 246 A C -1.042 176.539 177.584 -0.006 0.000 1.119 246 A CA -0.116 51.926 52.037 0.007 0.000 0.670 246 A CB 1.596 20.601 19.000 0.007 0.000 1.280 246 A HN 0.176 nan 8.150 nan 0.000 0.425 247 G N -0.808 107.988 108.800 -0.007 0.000 2.519 247 G HA2 0.627 4.605 3.960 0.030 0.000 0.292 247 G HA3 0.627 4.605 3.960 0.030 0.000 0.292 247 G C -1.269 173.624 174.900 -0.012 0.000 1.507 247 G CA 0.218 45.305 45.100 -0.022 0.000 0.806 247 G HN 1.216 nan 8.290 nan 0.000 0.523 248 S N -0.820 114.866 115.700 -0.022 0.000 2.569 248 S HA 0.812 5.300 4.470 0.030 0.000 0.280 248 S C -1.555 173.050 174.600 0.007 0.000 1.111 248 S CA -0.638 57.563 58.200 0.000 0.000 0.887 248 S CB 1.951 65.156 63.200 0.009 0.000 1.095 248 S HN 1.401 nan 8.310 nan 0.000 0.476 249 L N 2.553 123.790 121.223 0.022 0.000 2.505 249 L HA 0.778 5.137 4.340 0.030 0.000 0.266 249 L C -1.784 175.106 176.870 0.033 0.000 0.954 249 L CA -0.482 54.377 54.840 0.032 0.000 0.852 249 L CB 1.292 43.368 42.059 0.027 0.000 1.282 249 L HN 0.474 nan 8.230 nan 0.000 0.403 250 V N 5.930 125.870 119.914 0.044 0.000 2.680 250 V HA 0.620 4.758 4.120 0.030 0.000 0.309 250 V C -0.127 175.997 176.094 0.050 0.000 1.052 250 V CA -0.463 61.859 62.300 0.037 0.000 0.908 250 V CB 2.019 33.864 31.823 0.038 0.000 1.001 250 V HN 0.681 nan 8.190 nan 0.000 0.431 251 I N 4.554 125.146 120.570 0.036 0.000 2.498 251 I HA 0.556 4.744 4.170 0.030 0.000 0.290 251 I C -0.544 175.597 176.117 0.040 0.000 1.032 251 I CA -0.349 60.975 61.300 0.039 0.000 1.073 251 I CB 1.975 39.983 38.000 0.014 0.000 1.251 251 I HN 0.432 nan 8.210 nan 0.000 0.426 252 M N 4.563 124.200 119.600 0.062 0.000 2.464 252 M HA 0.309 4.807 4.480 0.030 0.000 0.308 252 M C -1.008 175.330 176.300 0.063 0.000 1.127 252 M CA -0.713 54.624 55.300 0.061 0.000 0.913 252 M CB 2.490 35.143 32.600 0.089 0.000 1.689 252 M HN 0.429 nan 8.290 nan 0.000 0.445 253 D N 2.220 122.648 120.400 0.047 0.000 2.325 253 D HA 0.130 4.788 4.640 0.030 0.000 0.251 253 D C 0.670 177.001 176.300 0.053 0.000 1.196 253 D CA 0.054 54.080 54.000 0.043 0.000 0.866 253 D CB 1.596 42.413 40.800 0.028 0.000 1.101 253 D HN 0.346 nan 8.370 nan 0.000 0.476 254 V N 4.914 124.860 119.914 0.054 0.000 2.490 254 V HA -0.215 3.923 4.120 0.030 0.000 0.250 254 V C 2.220 178.332 176.094 0.029 0.000 1.061 254 V CA 1.689 64.014 62.300 0.042 0.000 1.064 254 V CB -0.158 31.677 31.823 0.021 0.000 0.670 254 V HN 0.543 nan 8.190 nan 0.000 0.461 255 K N -0.378 120.038 120.400 0.027 0.000 2.262 255 K HA -0.008 4.330 4.320 0.030 0.000 0.200 255 K C 1.897 178.510 176.600 0.023 0.000 1.049 255 K CA 1.405 57.704 56.287 0.020 0.000 0.979 255 K CB 0.037 32.548 32.500 0.019 0.000 0.773 255 K HN 0.651 nan 8.250 nan 0.000 0.474 256 T N -4.114 110.455 114.554 0.026 0.000 2.975 256 T HA 0.222 4.590 4.350 0.030 0.000 0.257 256 T C 1.352 176.067 174.700 0.025 0.000 1.003 256 T CA 0.422 62.535 62.100 0.022 0.000 0.932 256 T CB 0.892 69.769 68.868 0.016 0.000 1.087 256 T HN 0.239 nan 8.240 nan 0.000 0.512 257 G N 1.371 110.194 108.800 0.037 0.000 2.179 257 G HA2 -0.230 3.749 3.960 0.030 0.000 0.260 257 G HA3 -0.230 3.749 3.960 0.030 0.000 0.260 257 G C -0.248 174.652 174.900 0.000 0.000 0.977 257 G CA 0.117 45.237 45.100 0.033 0.000 0.641 257 G HN 0.669 nan 8.290 nan 0.000 0.533 258 E N -0.151 120.053 120.200 0.007 0.000 2.313 258 E HA 0.465 4.833 4.350 0.030 0.000 0.276 258 E C 0.517 177.115 176.600 -0.002 0.000 1.031 258 E CA -0.525 55.873 56.400 -0.003 0.000 0.857 258 E CB 1.013 30.714 29.700 0.001 0.000 1.040 258 E HN 0.377 nan 8.360 nan 0.000 0.408 259 I N 4.828 125.390 120.570 -0.014 0.000 2.329 259 I HA -0.036 4.152 4.170 0.030 0.000 0.295 259 I C 1.010 177.123 176.117 -0.007 0.000 1.109 259 I CA 0.122 61.413 61.300 -0.014 0.000 1.297 259 I CB 0.286 38.265 38.000 -0.034 0.000 1.433 259 I HN 0.526 nan 8.210 nan 0.000 0.509 260 L N 6.095 127.319 121.223 0.002 0.000 2.341 260 L HA 0.274 4.632 4.340 0.030 0.000 0.214 260 L C 0.913 177.783 176.870 0.001 0.000 1.115 260 L CA 0.292 55.134 54.840 0.003 0.000 0.820 260 L CB -0.074 41.990 42.059 0.007 0.000 0.944 260 L HN 0.716 nan 8.230 nan 0.000 0.452 261 A N 0.236 123.056 122.820 0.000 0.000 2.540 261 A HA 0.657 4.996 4.320 0.030 0.000 0.297 261 A C -1.129 176.452 177.584 -0.004 0.000 1.056 261 A CA -0.325 51.711 52.037 -0.002 0.000 0.700 261 A CB 1.634 20.637 19.000 0.005 0.000 1.280 261 A HN 0.023 nan 8.150 nan 0.000 0.398 262 M N 2.669 122.264 119.600 -0.009 0.000 2.164 262 M HA 0.521 5.020 4.480 0.030 0.000 0.260 262 M C -1.107 175.205 176.300 0.020 0.000 0.974 262 M CA 0.122 55.416 55.300 -0.010 0.000 1.020 262 M CB 1.758 34.327 32.600 -0.052 0.000 1.903 262 M HN 0.889 nan 8.290 nan 0.000 0.469 263 T N 3.785 118.366 114.554 0.044 0.000 2.912 263 T HA 0.682 5.051 4.350 0.030 0.000 0.299 263 T C -1.508 173.255 174.700 0.105 0.000 1.052 263 T CA -0.538 61.616 62.100 0.090 0.000 0.996 263 T CB 1.303 70.219 68.868 0.081 0.000 1.070 263 T HN 0.805 nan 8.240 nan 0.000 0.465 264 N N 2.757 121.573 118.700 0.194 0.000 2.455 264 N HA 0.504 5.262 4.740 0.030 0.000 0.278 264 N C -1.585 174.030 175.510 0.174 0.000 1.291 264 N CA -0.706 52.438 53.050 0.157 0.000 0.780 264 N CB 2.282 40.830 38.487 0.102 0.000 1.520 264 N HN 0.502 nan 8.380 nan 0.000 0.486 265 Q N 0.820 120.682 119.800 0.103 0.000 2.305 265 Q HA 0.497 4.855 4.340 0.030 0.000 0.271 265 Q C -2.717 173.332 176.000 0.081 0.000 1.046 265 Q CA -1.675 54.179 55.803 0.085 0.000 0.798 265 Q CB 2.682 31.427 28.738 0.011 0.000 1.286 265 Q HN 0.302 nan 8.270 nan 0.000 0.435 266 P HA 0.253 nan 4.420 nan 0.000 0.276 266 P C -0.689 176.767 177.300 0.260 0.000 1.252 266 P CA -0.255 62.925 63.100 0.134 0.000 0.802 266 P CB 1.474 33.238 31.700 0.107 0.000 1.035 267 T N -0.291 114.391 114.554 0.214 0.000 2.742 267 T HA 0.715 5.083 4.350 0.030 0.000 0.282 267 T C -1.596 173.219 174.700 0.192 0.000 1.025 267 T CA -0.594 61.618 62.100 0.187 0.000 1.020 267 T CB 0.722 69.554 68.868 -0.059 0.000 1.317 267 T HN 0.481 nan 8.240 nan 0.000 0.538 268 Y N 0.121 120.366 120.300 -0.092 0.000 2.571 268 Y HA 0.679 5.245 4.550 0.028 0.000 0.341 268 Y C -0.884 174.963 175.900 -0.089 0.000 1.076 268 Y CA -1.317 56.752 58.100 -0.053 0.000 1.029 268 Y CB 1.138 39.584 38.460 -0.023 0.000 1.308 268 Y HN 0.455 nan 8.280 nan 0.000 0.461 269 N N 4.394 123.000 118.700 -0.157 0.000 2.462 269 N HA 0.279 5.037 4.740 0.030 0.000 0.242 269 N C -1.967 173.453 175.510 -0.149 0.000 1.010 269 N CA -2.621 50.298 53.050 -0.219 0.000 0.939 269 N CB 1.408 39.854 38.487 -0.069 0.000 1.127 269 N HN 0.583 nan 8.380 nan 0.000 0.509 270 P HA -0.070 nan 4.420 nan 0.000 0.222 270 P C 0.466 177.851 177.300 0.142 0.000 1.147 270 P CA 0.828 63.905 63.100 -0.038 0.000 0.790 270 P CB 0.511 32.079 31.700 -0.220 0.000 0.780 271 N N -0.041 118.734 118.700 0.126 0.000 2.520 271 N HA -0.089 4.670 4.740 0.030 0.000 0.185 271 N C 0.474 176.061 175.510 0.129 0.000 1.068 271 N CA 0.798 53.946 53.050 0.163 0.000 0.911 271 N CB -0.565 38.009 38.487 0.145 0.000 0.961 271 N HN 0.206 nan 8.380 nan 0.000 0.446 272 N N 0.547 119.301 118.700 0.089 0.000 2.518 272 N HA 0.195 4.953 4.740 0.030 0.000 0.254 272 N C 0.485 176.025 175.510 0.049 0.000 0.979 272 N CA -0.346 52.745 53.050 0.069 0.000 0.930 272 N CB 0.757 39.279 38.487 0.059 0.000 1.152 272 N HN -0.154 nan 8.380 nan 0.000 0.505 273 R N 1.186 121.706 120.500 0.033 0.000 2.249 273 R HA -0.006 4.353 4.340 0.030 0.000 0.230 273 R C 1.268 177.563 176.300 -0.008 0.000 1.121 273 R CA 0.672 56.771 56.100 -0.002 0.000 0.997 273 R CB 0.151 30.452 30.300 0.001 0.000 0.867 273 R HN 0.374 nan 8.270 nan 0.000 0.465 274 R N 1.409 121.916 120.500 0.011 0.000 2.193 274 R HA -0.013 4.345 4.340 0.030 0.000 0.213 274 R C 0.636 176.942 176.300 0.011 0.000 1.055 274 R CA 0.970 57.075 56.100 0.009 0.000 0.995 274 R CB -0.217 30.093 30.300 0.016 0.000 0.893 274 R HN 0.501 nan 8.270 nan 0.000 0.459 275 N N 0.249 118.965 118.700 0.027 0.000 2.453 275 N HA 0.045 4.803 4.740 0.030 0.000 0.270 275 N C -0.508 175.032 175.510 0.051 0.000 1.195 275 N CA -0.166 52.910 53.050 0.044 0.000 0.902 275 N CB 0.269 38.795 38.487 0.066 0.000 1.186 275 N HN 0.005 nan 8.380 nan 0.000 0.510 276 L N 1.476 122.684 121.223 -0.025 0.000 2.466 276 L HA 0.220 4.578 4.340 0.030 0.000 0.248 276 L C -0.010 176.779 176.870 -0.136 0.000 1.240 276 L CA -0.107 54.649 54.840 -0.141 0.000 1.180 276 L CB -0.021 41.900 42.059 -0.230 0.000 1.413 276 L HN 0.134 nan 8.230 nan 0.000 0.406 277 Q N 2.188 121.928 119.800 -0.100 0.000 2.322 277 Q HA 0.199 4.557 4.340 0.030 0.000 0.256 277 Q C -1.479 174.462 176.000 -0.098 0.000 0.960 277 Q CA -1.879 53.883 55.803 -0.069 0.000 0.934 277 Q CB 1.696 30.422 28.738 -0.019 0.000 1.200 277 Q HN 0.200 nan 8.270 nan 0.000 0.435 278 P HA -0.289 nan 4.420 nan 0.000 0.216 278 P C 0.920 178.191 177.300 -0.048 0.000 1.154 278 P CA 1.700 64.756 63.100 -0.074 0.000 0.865 278 P CB 0.234 31.911 31.700 -0.039 0.000 0.789 279 A N -0.297 122.510 122.820 -0.022 0.000 1.972 279 A HA -0.071 4.267 4.320 0.030 0.000 0.219 279 A C 2.185 179.785 177.584 0.026 0.000 1.169 279 A CA 1.941 53.979 52.037 0.002 0.000 0.635 279 A CB -1.402 17.604 19.000 0.009 0.000 0.810 279 A HN 0.240 nan 8.150 nan 0.000 0.446 280 A N -1.468 121.375 122.820 0.039 0.000 2.251 280 A HA 0.401 4.740 4.320 0.030 0.000 0.209 280 A C 1.720 179.449 177.584 0.242 0.000 1.187 280 A CA 0.498 52.618 52.037 0.140 0.000 0.823 280 A CB -0.407 18.683 19.000 0.150 0.000 0.846 280 A HN 0.494 nan 8.150 nan 0.000 0.486 281 M N 0.131 119.741 119.600 0.016 0.000 2.428 281 M HA 0.101 4.599 4.480 0.030 0.000 0.239 281 M C 0.195 176.569 176.300 0.124 0.000 1.121 281 M CA 0.047 55.308 55.300 -0.064 0.000 1.019 281 M CB 0.225 32.602 32.600 -0.372 0.000 1.485 281 M HN 0.329 nan 8.290 nan 0.000 0.484 282 R N 1.072 121.558 120.500 -0.022 0.000 2.298 282 R HA 0.206 4.564 4.340 0.030 0.000 0.310 282 R C -0.190 175.853 176.300 -0.429 0.000 1.068 282 R CA -0.462 55.568 56.100 -0.115 0.000 0.957 282 R CB -0.109 30.152 30.300 -0.063 0.000 1.003 282 R HN -0.091 nan 8.270 nan 0.000 0.454 283 N N 2.997 121.561 118.700 -0.226 0.000 2.739 283 N HA 0.016 4.774 4.740 0.030 0.000 0.266 283 N C 0.357 175.773 175.510 -0.156 0.000 1.168 283 N CA -0.136 52.769 53.050 -0.242 0.000 1.055 283 N CB 0.392 38.883 38.487 0.005 0.000 1.393 283 N HN 0.536 nan 8.380 nan 0.000 0.514 284 R N 1.659 122.050 120.500 -0.180 0.000 2.127 284 R HA -0.119 4.239 4.340 0.030 0.000 0.238 284 R C 1.760 178.052 176.300 -0.014 0.000 1.134 284 R CA 1.458 57.519 56.100 -0.065 0.000 0.975 284 R CB -0.268 30.005 30.300 -0.046 0.000 0.865 284 R HN 0.496 nan 8.270 nan 0.000 0.447 285 A N 0.930 123.728 122.820 -0.037 0.000 2.032 285 A HA -0.156 4.182 4.320 0.030 0.000 0.221 285 A C 2.017 179.578 177.584 -0.038 0.000 1.165 285 A CA 1.548 53.578 52.037 -0.012 0.000 0.645 285 A CB -0.238 18.736 19.000 -0.043 0.000 0.807 285 A HN 0.237 nan 8.150 nan 0.000 0.453 286 M N -1.693 117.851 119.600 -0.094 0.000 2.538 286 M HA 0.248 4.746 4.480 0.030 0.000 0.259 286 M C 1.741 178.032 176.300 -0.015 0.000 1.217 286 M CA 0.542 55.784 55.300 -0.096 0.000 1.131 286 M CB 0.190 32.639 32.600 -0.252 0.000 1.382 286 M HN 0.582 nan 8.290 nan 0.000 0.520 287 I N -2.862 117.712 120.570 0.007 0.000 4.057 287 I HA 0.307 4.495 4.170 0.030 0.000 0.334 287 I C -0.427 175.707 176.117 0.028 0.000 1.308 287 I CA -0.128 61.193 61.300 0.035 0.000 1.125 287 I CB 0.343 38.379 38.000 0.060 0.000 1.034 287 I HN -0.123 nan 8.210 nan 0.000 0.401 288 D N 2.367 122.790 120.400 0.038 0.000 2.252 288 D HA 0.478 5.136 4.640 0.030 0.000 0.245 288 D C -0.448 175.907 176.300 0.091 0.000 1.009 288 D CA -0.126 53.915 54.000 0.068 0.000 0.870 288 D CB 3.410 44.261 40.800 0.085 0.000 1.251 288 D HN 0.086 nan 8.370 nan 0.000 0.460 289 V N -0.760 119.201 119.914 0.078 0.000 3.019 289 V HA 0.941 5.079 4.120 0.030 0.000 0.317 289 V C -0.763 175.414 176.094 0.139 0.000 1.094 289 V CA -0.699 61.598 62.300 -0.005 0.000 1.000 289 V CB 1.571 33.359 31.823 -0.058 0.000 1.060 289 V HN 0.552 nan 8.190 nan 0.000 0.443 290 F N -1.220 118.743 119.950 0.022 0.000 2.741 290 F HA 0.696 5.248 4.527 0.042 0.000 0.311 290 F C -0.779 175.044 175.800 0.039 0.000 1.149 290 F CA -1.154 56.868 58.000 0.037 0.000 0.930 290 F CB 1.168 40.191 39.000 0.037 0.000 1.312 290 F HN 0.579 nan 8.300 nan 0.000 0.450 291 E N 2.743 123.106 120.200 0.271 0.000 2.257 291 E HA 0.217 4.585 4.350 0.030 0.000 0.278 291 E C -1.960 174.795 176.600 0.259 0.000 1.049 291 E CA -1.603 54.902 56.400 0.174 0.000 0.876 291 E CB 1.004 30.852 29.700 0.247 0.000 1.035 291 E HN 0.392 nan 8.360 nan 0.000 0.419 292 P HA -0.084 nan 4.420 nan 0.000 0.223 292 P C 0.796 178.138 177.300 0.069 0.000 1.151 292 P CA 1.039 64.270 63.100 0.218 0.000 0.787 292 P CB 0.227 31.985 31.700 0.096 0.000 0.788 293 G N 0.031 108.751 108.800 -0.134 0.000 2.574 293 G HA2 -0.325 3.654 3.960 0.030 0.000 0.286 293 G HA3 -0.325 3.654 3.960 0.030 0.000 0.286 293 G C 1.166 175.999 174.900 -0.111 0.000 1.212 293 G CA 0.473 45.395 45.100 -0.297 0.000 0.979 293 G HN 0.172 nan 8.290 nan 0.000 0.557 294 S N 1.061 116.718 115.700 -0.072 0.000 2.555 294 S HA 0.023 4.512 4.470 0.030 0.000 0.230 294 S C 2.439 177.024 174.600 -0.024 0.000 0.978 294 S CA 2.047 60.226 58.200 -0.036 0.000 0.934 294 S CB -0.430 62.727 63.200 -0.071 0.000 0.766 294 S HN 1.483 nan 8.310 nan 0.000 0.533 295 T N 0.005 114.560 114.554 0.001 0.000 3.007 295 T HA -0.039 4.329 4.350 0.030 0.000 0.270 295 T C 1.692 176.516 174.700 0.207 0.000 1.107 295 T CA 1.020 63.161 62.100 0.068 0.000 1.118 295 T CB -0.619 68.286 68.868 0.062 0.000 0.889 295 T HN 0.404 nan 8.240 nan 0.000 0.506 296 V N -1.591 118.422 119.914 0.165 0.000 3.608 296 V HA 0.306 4.444 4.120 0.030 0.000 0.269 296 V C 2.127 178.296 176.094 0.126 0.000 1.245 296 V CA 0.047 62.508 62.300 0.267 0.000 1.138 296 V CB -0.674 31.252 31.823 0.172 0.000 0.841 296 V HN 0.291 nan 8.190 nan 0.000 0.451 297 K N 1.196 121.602 120.400 0.010 0.000 2.211 297 K HA -0.057 4.282 4.320 0.030 0.000 0.204 297 K C -0.367 176.137 176.600 -0.160 0.000 1.047 297 K CA 1.802 58.053 56.287 -0.060 0.000 0.935 297 K CB -1.169 31.291 32.500 -0.065 0.000 0.728 297 K HN 0.500 nan 8.250 nan 0.000 0.452 298 P HA -0.104 nan 4.420 nan 0.000 0.221 298 P C 0.716 177.687 177.300 -0.549 0.000 1.150 298 P CA 1.096 63.906 63.100 -0.483 0.000 0.800 298 P CB 0.031 31.288 31.700 -0.737 0.000 0.787 299 F N -0.831 119.025 119.950 -0.157 0.000 2.335 299 F HA -0.033 4.511 4.527 0.029 0.000 0.296 299 F C 2.366 178.088 175.800 -0.130 0.000 1.091 299 F CA 0.738 58.648 58.000 -0.151 0.000 1.399 299 F CB -1.022 37.887 39.000 -0.151 0.000 1.067 299 F HN -0.178 nan 8.300 nan 0.000 0.520 300 S N 0.418 116.126 115.700 0.014 0.000 2.359 300 S HA -0.259 4.229 4.470 0.030 0.000 0.224 300 S C 1.974 176.506 174.600 -0.113 0.000 1.035 300 S CA 1.540 59.704 58.200 -0.060 0.000 1.018 300 S CB -0.435 62.717 63.200 -0.079 0.000 0.876 300 S HN 0.268 nan 8.310 nan 0.000 0.448 301 M N 2.148 121.662 119.600 -0.143 0.000 2.159 301 M HA -0.035 4.463 4.480 0.030 0.000 0.263 301 M C 2.021 178.251 176.300 -0.117 0.000 1.063 301 M CA 1.308 56.511 55.300 -0.161 0.000 1.110 301 M CB -0.854 31.643 32.600 -0.171 0.000 1.374 301 M HN 0.157 nan 8.290 nan 0.000 0.411 302 S N 0.304 115.943 115.700 -0.102 0.000 2.368 302 S HA -0.088 4.400 4.470 0.030 0.000 0.225 302 S C 2.058 176.640 174.600 -0.029 0.000 1.030 302 S CA 1.210 59.375 58.200 -0.058 0.000 0.999 302 S CB -0.787 62.393 63.200 -0.033 0.000 0.844 302 S HN 0.670 nan 8.310 nan 0.000 0.459 303 A N 1.804 124.606 122.820 -0.030 0.000 1.877 303 A HA 0.095 4.433 4.320 0.030 0.000 0.216 303 A C 2.397 179.974 177.584 -0.011 0.000 1.186 303 A CA 1.741 53.765 52.037 -0.022 0.000 0.620 303 A CB -1.230 17.748 19.000 -0.036 0.000 0.822 303 A HN 0.514 nan 8.150 nan 0.000 0.443 304 A N -0.510 122.278 122.820 -0.055 0.000 1.865 304 A HA -0.087 4.252 4.320 0.030 0.000 0.217 304 A C 1.984 179.631 177.584 0.105 0.000 1.191 304 A CA 1.898 53.910 52.037 -0.042 0.000 0.623 304 A CB -0.609 18.206 19.000 -0.309 0.000 0.826 304 A HN 0.398 nan 8.150 nan 0.000 0.444 305 L N -0.652 120.601 121.223 0.050 0.000 2.141 305 L HA -0.048 4.310 4.340 0.030 0.000 0.209 305 L C 2.838 179.747 176.870 0.065 0.000 1.094 305 L CA 1.742 56.629 54.840 0.078 0.000 0.763 305 L CB -1.303 40.773 42.059 0.029 0.000 0.908 305 L HN 0.423 nan 8.230 nan 0.000 0.437 306 A N -1.098 121.746 122.820 0.041 0.000 2.167 306 A HA -0.076 4.262 4.320 0.030 0.000 0.214 306 A C 2.381 179.992 177.584 0.044 0.000 1.151 306 A CA 1.125 53.181 52.037 0.031 0.000 0.735 306 A CB -0.524 18.484 19.000 0.014 0.000 0.802 306 A HN 0.505 nan 8.150 nan 0.000 0.467 307 S N -1.509 114.236 115.700 0.075 0.000 2.481 307 S HA 0.280 4.768 4.470 0.030 0.000 0.231 307 S C 1.619 176.261 174.600 0.071 0.000 0.996 307 S CA 1.247 59.498 58.200 0.085 0.000 0.942 307 S CB -0.487 62.800 63.200 0.145 0.000 0.768 307 S HN 1.832 nan 8.310 nan 0.000 0.520 308 G N 1.613 110.455 108.800 0.070 0.000 2.184 308 G HA2 -0.299 3.679 3.960 0.030 0.000 0.264 308 G HA3 -0.299 3.679 3.960 0.030 0.000 0.264 308 G C 0.885 175.789 174.900 0.007 0.000 0.975 308 G CA 0.423 45.544 45.100 0.035 0.000 0.642 308 G HN 0.581 nan 8.290 nan 0.000 0.536 309 R N -1.705 118.812 120.500 0.029 0.000 2.334 309 R HA 0.342 4.700 4.340 0.030 0.000 0.212 309 R C -0.041 176.014 176.300 -0.408 0.000 0.897 309 R CA 0.205 56.205 56.100 -0.166 0.000 1.056 309 R CB 0.407 30.618 30.300 -0.147 0.000 1.046 309 R HN 0.422 nan 8.270 nan 0.000 0.513 310 W N 1.435 122.730 121.300 -0.008 0.000 3.127 310 W HA 0.336 5.015 4.660 0.032 0.000 0.330 310 W C -0.658 175.853 176.519 -0.013 0.000 1.187 310 W CA -0.907 56.432 57.345 -0.010 0.000 1.198 310 W CB 1.228 30.679 29.460 -0.014 0.000 1.408 310 W HN -0.230 nan 8.180 nan 0.000 0.529 311 K N 0.818 121.354 120.400 0.226 0.000 2.400 311 K HA 0.650 4.988 4.320 0.030 0.000 0.246 311 K C -2.469 174.212 176.600 0.135 0.000 0.995 311 K CA -1.774 54.593 56.287 0.133 0.000 0.840 311 K CB 2.416 34.956 32.500 0.068 0.000 1.293 311 K HN -0.061 nan 8.250 nan 0.000 0.445 312 P HA -0.232 nan 4.420 nan 0.000 0.217 312 P C 1.015 178.352 177.300 0.062 0.000 1.148 312 P CA 1.554 64.687 63.100 0.055 0.000 0.828 312 P CB 0.067 31.784 31.700 0.027 0.000 0.783 313 S N -2.623 113.113 115.700 0.060 0.000 2.561 313 S HA -0.014 4.475 4.470 0.030 0.000 0.225 313 S C 0.777 175.421 174.600 0.074 0.000 0.977 313 S CA 0.030 58.262 58.200 0.053 0.000 0.926 313 S CB -0.904 62.316 63.200 0.034 0.000 0.769 313 S HN 0.031 nan 8.310 nan 0.000 0.533 314 D N 1.826 122.299 120.400 0.120 0.000 2.400 314 D HA 0.215 4.873 4.640 0.030 0.000 0.238 314 D C 0.022 176.432 176.300 0.184 0.000 1.157 314 D CA 0.234 54.330 54.000 0.160 0.000 0.889 314 D CB 0.503 41.471 40.800 0.281 0.000 1.199 314 D HN 0.165 nan 8.370 nan 0.000 0.436 315 I N 1.623 122.292 120.570 0.166 0.000 2.460 315 I HA 0.277 4.465 4.170 0.030 0.000 0.298 315 I C 0.142 176.383 176.117 0.206 0.000 0.989 315 I CA -0.686 60.699 61.300 0.141 0.000 1.173 315 I CB 1.675 39.724 38.000 0.083 0.000 1.338 315 I HN -0.015 nan 8.210 nan 0.000 0.456 316 V N 4.044 124.051 119.914 0.154 0.000 2.680 316 V HA 0.315 4.453 4.120 0.030 0.000 0.309 316 V C -0.488 175.664 176.094 0.096 0.000 1.052 316 V CA -0.763 61.625 62.300 0.147 0.000 0.908 316 V CB 2.474 34.353 31.823 0.093 0.000 1.001 316 V HN 0.650 nan 8.190 nan 0.000 0.431 317 D N 2.706 123.168 120.400 0.102 0.000 2.317 317 D HA 0.313 4.971 4.640 0.030 0.000 0.234 317 D C 0.482 176.844 176.300 0.103 0.000 1.112 317 D CA -0.222 53.835 54.000 0.096 0.000 0.840 317 D CB 1.898 42.755 40.800 0.095 0.000 1.078 317 D HN 0.393 nan 8.370 nan 0.000 0.486 318 V N 2.852 122.826 119.914 0.099 0.000 3.427 318 V HA 0.291 4.429 4.120 0.030 0.000 0.305 318 V C 0.544 176.702 176.094 0.107 0.000 1.412 318 V CA -0.656 61.691 62.300 0.078 0.000 1.086 318 V CB -1.460 30.382 31.823 0.033 0.000 0.964 318 V HN 0.444 nan 8.190 nan 0.000 0.439 319 Y N 4.109 124.421 120.300 0.020 0.000 2.610 319 Y HA 0.454 5.023 4.550 0.031 0.000 0.332 319 Y C -1.618 174.296 175.900 0.023 0.000 1.201 319 Y CA -1.503 56.608 58.100 0.018 0.000 1.465 319 Y CB 1.252 39.724 38.460 0.020 0.000 1.283 319 Y HN 0.179 nan 8.280 nan 0.000 0.563 320 P HA 0.249 nan 4.420 nan 0.000 0.248 320 P C 0.300 177.431 177.300 -0.281 0.000 1.708 320 P CA 0.651 63.296 63.100 -0.758 0.000 1.062 320 P CB 0.232 31.381 31.700 -0.918 0.000 1.562 321 G N -0.057 108.662 108.800 -0.135 0.000 2.143 321 G HA2 -0.185 3.793 3.960 0.030 0.000 0.249 321 G HA3 -0.185 3.793 3.960 0.030 0.000 0.249 321 G C 0.134 174.987 174.900 -0.078 0.000 0.981 321 G CA 0.296 45.348 45.100 -0.080 0.000 0.665 321 G HN 0.695 nan 8.290 nan 0.000 0.528 322 T N -2.271 112.236 114.554 -0.078 0.000 2.900 322 T HA 0.744 5.112 4.350 0.030 0.000 0.303 322 T C -0.844 173.848 174.700 -0.013 0.000 1.142 322 T CA -0.851 61.218 62.100 -0.052 0.000 1.007 322 T CB 2.956 71.786 68.868 -0.064 0.000 1.156 322 T HN 0.827 nan 8.240 nan 0.000 0.490 323 L N 1.540 122.780 121.223 0.028 0.000 2.441 323 L HA 0.483 4.841 4.340 0.030 0.000 0.270 323 L C -0.736 176.197 176.870 0.106 0.000 0.973 323 L CA -0.656 54.236 54.840 0.087 0.000 0.842 323 L CB 2.139 44.286 42.059 0.147 0.000 1.239 323 L HN 0.886 nan 8.230 nan 0.000 0.406 324 Q N 4.550 124.403 119.800 0.088 0.000 2.314 324 Q HA 0.371 4.729 4.340 0.030 0.000 0.257 324 Q C -0.874 175.200 176.000 0.123 0.000 0.975 324 Q CA -0.359 55.495 55.803 0.085 0.000 0.933 324 Q CB 0.947 29.714 28.738 0.048 0.000 1.195 324 Q HN 0.468 nan 8.270 nan 0.000 0.426 325 I N 5.454 126.128 120.570 0.173 0.000 2.557 325 I HA 0.291 4.479 4.170 0.030 0.000 0.277 325 I C 0.990 177.191 176.117 0.139 0.000 1.106 325 I CA 0.259 61.659 61.300 0.167 0.000 1.180 325 I CB -0.441 37.710 38.000 0.252 0.000 1.392 325 I HN 0.980 nan 8.210 nan 0.000 0.506 326 G N 6.184 115.034 108.800 0.084 0.000 2.591 326 G HA2 -0.375 3.603 3.960 0.030 0.000 0.298 326 G HA3 -0.375 3.603 3.960 0.030 0.000 0.298 326 G C 1.113 176.061 174.900 0.079 0.000 1.195 326 G CA 0.382 45.522 45.100 0.067 0.000 0.989 326 G HN 0.517 nan 8.290 nan 0.000 0.551 327 R N -0.658 119.895 120.500 0.088 0.000 2.189 327 R HA 0.147 4.505 4.340 0.030 0.000 0.218 327 R C 1.021 177.395 176.300 0.122 0.000 1.074 327 R CA 0.898 57.050 56.100 0.086 0.000 0.991 327 R CB -0.043 30.303 30.300 0.077 0.000 0.883 327 R HN 0.431 nan 8.270 nan 0.000 0.457 328 Y N 0.650 120.972 120.300 0.037 0.000 2.320 328 Y HA 0.170 4.738 4.550 0.029 0.000 0.334 328 Y C -0.616 175.324 175.900 0.066 0.000 1.055 328 Y CA -0.285 57.847 58.100 0.053 0.000 1.143 328 Y CB 1.310 39.810 38.460 0.067 0.000 1.193 328 Y HN -0.229 nan 8.280 nan 0.000 0.477 329 T N 7.848 122.168 114.554 -0.391 0.000 2.770 329 T HA 0.445 4.813 4.350 0.030 0.000 0.283 329 T C -0.238 174.239 174.700 -0.371 0.000 0.988 329 T CA -0.501 61.457 62.100 -0.236 0.000 0.957 329 T CB 0.278 69.049 68.868 -0.162 0.000 0.930 329 T HN 0.483 nan 8.240 nan 0.000 0.443 330 I N 4.089 124.635 120.570 -0.040 0.000 2.416 330 I HA 0.349 4.538 4.170 0.030 0.000 0.288 330 I C 0.688 176.778 176.117 -0.044 0.000 1.051 330 I CA -0.196 61.141 61.300 0.063 0.000 1.375 330 I CB 0.517 38.662 38.000 0.241 0.000 1.407 330 I HN 0.338 nan 8.210 nan 0.000 0.516 331 R N 4.393 124.836 120.500 -0.095 0.000 2.628 331 R HA 0.433 4.791 4.340 0.030 0.000 0.288 331 R C -1.439 174.784 176.300 -0.128 0.000 0.980 331 R CA -1.040 55.001 56.100 -0.099 0.000 0.891 331 R CB 2.000 32.247 30.300 -0.088 0.000 1.188 331 R HN 0.447 nan 8.270 nan 0.000 0.450 332 D N 0.922 121.258 120.400 -0.107 0.000 2.294 332 D HA 0.108 4.766 4.640 0.030 0.000 0.250 332 D C 1.158 177.411 176.300 -0.078 0.000 1.058 332 D CA -0.501 53.433 54.000 -0.110 0.000 0.950 332 D CB 1.906 42.653 40.800 -0.088 0.000 1.158 332 D HN 0.093 nan 8.370 nan 0.000 0.453 333 V N 0.212 120.076 119.914 -0.083 0.000 2.379 333 V HA -0.091 4.047 4.120 0.030 0.000 0.245 333 V C 1.186 177.276 176.094 -0.006 0.000 1.044 333 V CA 1.238 63.514 62.300 -0.040 0.000 1.036 333 V CB -0.009 31.770 31.823 -0.074 0.000 0.664 333 V HN 0.456 nan 8.190 nan 0.000 0.453 334 S N 0.318 116.008 115.700 -0.017 0.000 2.422 334 S HA 0.399 4.888 4.470 0.030 0.000 0.308 334 S C 0.354 174.947 174.600 -0.011 0.000 1.097 334 S CA -0.655 57.545 58.200 -0.001 0.000 1.099 334 S CB 0.177 63.380 63.200 0.006 0.000 0.976 334 S HN 0.446 nan 8.310 nan 0.000 0.471 335 R N 4.230 124.726 120.500 -0.007 0.000 2.816 335 R HA 0.278 4.636 4.340 0.030 0.000 0.382 335 R C -0.323 175.979 176.300 0.004 0.000 1.140 335 R CA -0.092 55.998 56.100 -0.017 0.000 1.050 335 R CB -0.013 30.262 30.300 -0.041 0.000 1.396 335 R HN 0.598 nan 8.270 nan 0.000 0.583 336 N N 0.320 119.035 118.700 0.025 0.000 2.541 336 N HA 0.155 4.913 4.740 0.030 0.000 0.297 336 N C -1.041 174.507 175.510 0.062 0.000 1.503 336 N CA -0.130 52.950 53.050 0.049 0.000 0.919 336 N CB 1.254 39.764 38.487 0.038 0.000 1.305 336 N HN -0.011 nan 8.380 nan 0.000 0.501 337 S N -0.206 115.539 115.700 0.074 0.000 2.548 337 S HA 0.445 4.934 4.470 0.030 0.000 0.286 337 S C 0.470 175.145 174.600 0.125 0.000 1.098 337 S CA -0.683 57.563 58.200 0.076 0.000 0.930 337 S CB 3.248 66.474 63.200 0.044 0.000 1.070 337 S HN 0.354 nan 8.310 nan 0.000 0.480 338 R N 1.061 121.623 120.500 0.102 0.000 1.963 338 R HA 0.303 4.661 4.340 0.030 0.000 0.144 338 R C -0.436 175.908 176.300 0.073 0.000 2.032 338 R CA -0.083 56.083 56.100 0.110 0.000 1.626 338 R CB -0.084 30.241 30.300 0.043 0.000 1.334 338 R HN 0.631 nan 8.270 nan 0.000 0.480 339 Q N 1.471 121.299 119.800 0.046 0.000 2.288 339 Q HA 0.333 4.691 4.340 0.030 0.000 0.258 339 Q C -1.051 174.972 176.000 0.039 0.000 0.957 339 Q CA 0.136 55.966 55.803 0.044 0.000 0.919 339 Q CB 1.485 30.242 28.738 0.032 0.000 1.185 339 Q HN 0.314 nan 8.270 nan 0.000 0.408 340 L N 2.526 123.773 121.223 0.040 0.000 2.381 340 L HA 0.363 4.722 4.340 0.030 0.000 0.268 340 L C -0.346 176.545 176.870 0.036 0.000 0.997 340 L CA -1.123 53.734 54.840 0.028 0.000 0.818 340 L CB 1.916 43.983 42.059 0.012 0.000 1.310 340 L HN 0.701 nan 8.230 nan 0.000 0.416 341 D N 1.375 121.793 120.400 0.030 0.000 2.433 341 D HA 0.183 4.841 4.640 0.030 0.000 0.255 341 D C 1.001 177.311 176.300 0.016 0.000 1.226 341 D CA -0.555 53.469 54.000 0.040 0.000 1.015 341 D CB 0.911 41.734 40.800 0.037 0.000 1.091 341 D HN 0.320 nan 8.370 nan 0.000 0.527 342 L N -0.932 120.302 121.223 0.018 0.000 2.093 342 L HA -0.115 4.243 4.340 0.030 0.000 0.208 342 L C 2.193 179.037 176.870 -0.043 0.000 1.085 342 L CA 1.268 56.090 54.840 -0.030 0.000 0.755 342 L CB -0.768 41.276 42.059 -0.024 0.000 0.904 342 L HN 0.507 nan 8.230 nan 0.000 0.435 343 T N -0.013 114.528 114.554 -0.021 0.000 2.746 343 T HA -0.112 4.256 4.350 0.030 0.000 0.267 343 T C 1.858 176.543 174.700 -0.026 0.000 1.039 343 T CA 1.371 63.455 62.100 -0.026 0.000 1.142 343 T CB -0.408 68.453 68.868 -0.012 0.000 0.866 343 T HN 0.547 nan 8.240 nan 0.000 0.444 344 G N 1.158 109.948 108.800 -0.016 0.000 2.422 344 G HA2 -0.139 3.840 3.960 0.030 0.000 0.218 344 G HA3 -0.139 3.840 3.960 0.030 0.000 0.218 344 G C 1.529 176.412 174.900 -0.029 0.000 1.146 344 G CA 0.424 45.516 45.100 -0.014 0.000 0.769 344 G HN 0.481 nan 8.290 nan 0.000 0.547 345 I N 0.374 120.917 120.570 -0.043 0.000 2.163 345 I HA -0.176 4.012 4.170 0.030 0.000 0.243 345 I C 2.712 178.785 176.117 -0.074 0.000 1.085 345 I CA 0.861 62.122 61.300 -0.065 0.000 1.347 345 I CB -0.164 37.778 38.000 -0.096 0.000 1.044 345 I HN 0.146 nan 8.210 nan 0.000 0.408 346 L N 0.092 121.269 121.223 -0.075 0.000 2.056 346 L HA -0.202 4.156 4.340 0.030 0.000 0.207 346 L C 2.521 179.354 176.870 -0.062 0.000 1.078 346 L CA 1.414 56.206 54.840 -0.080 0.000 0.749 346 L CB -0.493 41.514 42.059 -0.087 0.000 0.901 346 L HN 0.225 nan 8.230 nan 0.000 0.433 347 I N -0.076 120.469 120.570 -0.042 0.000 2.226 347 I HA -0.284 3.904 4.170 0.030 0.000 0.245 347 I C 2.283 178.389 176.117 -0.019 0.000 1.100 347 I CA 1.508 62.796 61.300 -0.021 0.000 1.374 347 I CB -0.191 37.807 38.000 -0.004 0.000 1.057 347 I HN 0.203 nan 8.210 nan 0.000 0.413 348 K N 0.023 120.407 120.400 -0.027 0.000 2.426 348 K HA 0.103 4.442 4.320 0.030 0.000 0.193 348 K C 0.786 177.351 176.600 -0.059 0.000 1.028 348 K CA 0.214 56.483 56.287 -0.029 0.000 1.047 348 K CB 0.409 32.896 32.500 -0.021 0.000 0.821 348 K HN 0.108 nan 8.250 nan 0.000 0.513 349 S N 1.786 117.442 115.700 -0.074 0.000 3.608 349 S HA -0.155 4.333 4.470 0.030 0.000 0.382 349 S C -0.143 174.387 174.600 -0.118 0.000 0.945 349 S CA 0.246 58.385 58.200 -0.102 0.000 1.256 349 S CB -1.287 61.840 63.200 -0.121 0.000 0.913 349 S HN 0.424 nan 8.310 nan 0.000 0.518 350 S N 1.267 116.906 115.700 -0.103 0.000 2.455 350 S HA 0.356 4.845 4.470 0.030 0.000 0.278 350 S C 1.276 175.788 174.600 -0.147 0.000 1.216 350 S CA -0.477 57.656 58.200 -0.112 0.000 1.055 350 S CB 0.432 63.584 63.200 -0.079 0.000 0.939 350 S HN 0.627 nan 8.310 nan 0.000 0.494 351 N N 4.045 122.614 118.700 -0.218 0.000 2.216 351 N HA -0.072 4.686 4.740 0.030 0.000 0.183 351 N C 1.729 177.132 175.510 -0.178 0.000 1.017 351 N CA 0.968 53.815 53.050 -0.339 0.000 0.861 351 N CB -0.507 37.573 38.487 -0.678 0.000 0.986 351 N HN 0.463 nan 8.380 nan 0.000 0.428 352 V N 0.624 120.461 119.914 -0.127 0.000 2.295 352 V HA -0.156 3.982 4.120 0.030 0.000 0.246 352 V C 2.369 178.415 176.094 -0.080 0.000 1.049 352 V CA 2.078 64.340 62.300 -0.064 0.000 1.024 352 V CB -1.266 30.537 31.823 -0.033 0.000 0.648 352 V HN 0.360 nan 8.190 nan 0.000 0.447 353 G N -0.385 108.363 108.800 -0.087 0.000 2.418 353 G HA2 -0.259 3.719 3.960 0.030 0.000 0.217 353 G HA3 -0.259 3.719 3.960 0.030 0.000 0.217 353 G C 1.563 176.361 174.900 -0.170 0.000 1.158 353 G CA 1.078 46.116 45.100 -0.104 0.000 0.771 353 G HN 0.454 nan 8.290 nan 0.000 0.545 354 I N 1.002 121.480 120.570 -0.154 0.000 2.439 354 I HA -0.013 4.175 4.170 0.030 0.000 0.251 354 I C 2.793 178.780 176.117 -0.217 0.000 1.139 354 I CA 1.005 62.202 61.300 -0.173 0.000 1.438 354 I CB -0.071 37.880 38.000 -0.083 0.000 1.085 354 I HN 0.079 nan 8.210 nan 0.000 0.427 355 S N 0.414 115.986 115.700 -0.212 0.000 2.355 355 S HA -0.176 4.312 4.470 0.030 0.000 0.222 355 S C 1.967 176.029 174.600 -0.897 0.000 1.031 355 S CA 1.209 59.121 58.200 -0.480 0.000 0.993 355 S CB -0.280 62.725 63.200 -0.325 0.000 0.859 355 S HN 0.418 nan 8.310 nan 0.000 0.453 356 K N 0.793 120.887 120.400 -0.510 0.000 2.103 356 K HA -0.018 4.320 4.320 0.030 0.000 0.207 356 K C 1.969 178.479 176.600 -0.151 0.000 1.048 356 K CA 1.125 57.258 56.287 -0.256 0.000 0.930 356 K CB -0.365 32.128 32.500 -0.011 0.000 0.716 356 K HN 0.363 nan 8.250 nan 0.000 0.444 357 I N 0.813 121.200 120.570 -0.304 0.000 2.252 357 I HA -0.246 3.942 4.170 0.030 0.000 0.245 357 I C 2.509 178.495 176.117 -0.218 0.000 1.102 357 I CA 0.929 61.965 61.300 -0.440 0.000 1.385 357 I CB -0.378 37.139 38.000 -0.804 0.000 1.064 357 I HN 0.127 nan 8.210 nan 0.000 0.414 358 A N 1.073 123.742 122.820 -0.251 0.000 1.902 358 A HA -0.196 4.142 4.320 0.030 0.000 0.217 358 A C 2.040 179.661 177.584 0.061 0.000 1.181 358 A CA 1.477 53.428 52.037 -0.143 0.000 0.623 358 A CB -0.803 18.080 19.000 -0.195 0.000 0.818 358 A HN 0.309 nan 8.150 nan 0.000 0.443 359 F N 0.333 120.298 119.950 0.025 0.000 2.126 359 F HA -0.136 4.410 4.527 0.031 0.000 0.299 359 F C 2.057 177.906 175.800 0.083 0.000 1.096 359 F CA 1.120 59.151 58.000 0.052 0.000 1.255 359 F CB -1.290 37.752 39.000 0.070 0.000 0.997 359 F HN 0.419 nan 8.300 nan 0.000 0.479 360 D N 0.514 121.109 120.400 0.326 0.000 2.097 360 D HA -0.167 4.492 4.640 0.030 0.000 0.195 360 D C 2.043 178.493 176.300 0.249 0.000 0.989 360 D CA 1.615 55.806 54.000 0.320 0.000 0.827 360 D CB -0.149 40.973 40.800 0.538 0.000 0.966 360 D HN 0.374 nan 8.370 nan 0.000 0.456 361 I N -3.504 117.196 120.570 0.216 0.000 3.228 361 I HA 0.361 4.549 4.170 0.030 0.000 0.279 361 I C 0.924 177.079 176.117 0.063 0.000 1.221 361 I CA 0.375 61.763 61.300 0.148 0.000 1.458 361 I CB -0.121 37.954 38.000 0.124 0.000 1.105 361 I HN 0.115 nan 8.210 nan 0.000 0.445 362 G N 0.922 109.751 108.800 0.047 0.000 2.719 362 G HA2 -0.010 3.969 3.960 0.030 0.000 0.686 362 G HA3 -0.010 3.969 3.960 0.030 0.000 0.686 362 G C 0.408 175.226 174.900 -0.136 0.000 1.201 362 G CA -0.317 44.773 45.100 -0.017 0.000 0.768 362 G HN 0.570 nan 8.290 nan 0.000 0.629 363 A N 0.855 123.508 122.820 -0.278 0.000 1.933 363 A HA 0.024 4.362 4.320 0.030 0.000 0.218 363 A C 2.053 179.252 177.584 -0.640 0.000 1.175 363 A CA 2.380 54.048 52.037 -0.615 0.000 0.628 363 A CB -0.432 17.846 19.000 -1.204 0.000 0.814 363 A HN 0.947 nan 8.150 nan 0.000 0.444 364 E N 0.255 120.152 120.200 -0.505 0.000 2.097 364 E HA -0.209 4.159 4.350 0.030 0.000 0.196 364 E C 2.379 178.913 176.600 -0.110 0.000 1.000 364 E CA 1.822 58.056 56.400 -0.276 0.000 0.804 364 E CB -0.216 29.400 29.700 -0.141 0.000 0.740 364 E HN 0.831 nan 8.360 nan 0.000 0.454 365 S N 0.410 116.052 115.700 -0.098 0.000 2.399 365 S HA -0.131 4.358 4.470 0.030 0.000 0.231 365 S C 2.023 176.594 174.600 -0.048 0.000 1.022 365 S CA 0.796 58.970 58.200 -0.044 0.000 0.983 365 S CB -0.369 62.814 63.200 -0.028 0.000 0.803 365 S HN 0.187 nan 8.310 nan 0.000 0.480 366 I N 0.059 120.571 120.570 -0.097 0.000 2.286 366 I HA -0.068 4.120 4.170 0.030 0.000 0.245 366 I C 2.502 178.580 176.117 -0.065 0.000 1.104 366 I CA 1.492 62.737 61.300 -0.091 0.000 1.397 366 I CB -0.494 37.424 38.000 -0.136 0.000 1.072 366 I HN 0.294 nan 8.210 nan 0.000 0.417 367 Y N 2.145 122.317 120.300 -0.213 0.000 2.165 367 Y HA -0.354 4.215 4.550 0.031 0.000 0.286 367 Y C 2.808 178.659 175.900 -0.082 0.000 1.155 367 Y CA 2.120 60.137 58.100 -0.137 0.000 1.164 367 Y CB -0.174 38.206 38.460 -0.132 0.000 0.978 367 Y HN 0.229 nan 8.280 nan 0.000 0.513 368 S N -0.994 114.784 115.700 0.130 0.000 2.383 368 S HA -0.171 4.318 4.470 0.030 0.000 0.227 368 S C 1.978 176.537 174.600 -0.069 0.000 1.026 368 S CA 1.204 59.437 58.200 0.056 0.000 0.981 368 S CB -1.122 62.129 63.200 0.085 0.000 0.818 368 S HN 0.281 nan 8.310 nan 0.000 0.472 369 V N 2.562 122.437 119.914 -0.066 0.000 2.287 369 V HA -0.213 3.926 4.120 0.030 0.000 0.248 369 V C 2.625 178.611 176.094 -0.180 0.000 1.053 369 V CA 2.252 64.504 62.300 -0.080 0.000 1.027 369 V CB -0.841 30.971 31.823 -0.018 0.000 0.646 369 V HN 0.473 nan 8.190 nan 0.000 0.447 370 M N -0.732 118.729 119.600 -0.231 0.000 2.086 370 M HA -0.260 4.238 4.480 0.030 0.000 0.261 370 M C 2.404 178.483 176.300 -0.368 0.000 1.067 370 M CA 2.136 57.227 55.300 -0.349 0.000 1.116 370 M CB -0.547 31.866 32.600 -0.311 0.000 1.348 370 M HN 0.388 nan 8.290 nan 0.000 0.407 371 Q N 0.302 119.865 119.800 -0.394 0.000 2.061 371 Q HA -0.224 4.134 4.340 0.030 0.000 0.204 371 Q C 2.106 177.979 176.000 -0.213 0.000 0.984 371 Q CA 1.473 57.076 55.803 -0.333 0.000 0.846 371 Q CB 0.030 28.562 28.738 -0.343 0.000 0.902 371 Q HN 0.499 nan 8.270 nan 0.000 0.421 372 Q N -0.177 119.516 119.800 -0.178 0.000 2.084 372 Q HA -0.132 4.226 4.340 0.030 0.000 0.202 372 Q C 2.219 178.115 176.000 -0.173 0.000 0.978 372 Q CA 1.839 57.562 55.803 -0.134 0.000 0.844 372 Q CB -0.330 28.348 28.738 -0.100 0.000 0.898 372 Q HN 0.543 nan 8.270 nan 0.000 0.426 373 V N -3.334 116.431 119.914 -0.248 0.000 3.380 373 V HA 0.282 4.421 4.120 0.030 0.000 0.268 373 V C 1.281 177.193 176.094 -0.304 0.000 1.168 373 V CA 1.313 63.423 62.300 -0.316 0.000 1.156 373 V CB -0.191 31.343 31.823 -0.482 0.000 0.785 373 V HN 0.425 nan 8.190 nan 0.000 0.487 374 G N 0.060 108.716 108.800 -0.240 0.000 2.184 374 G HA2 -0.181 3.797 3.960 0.030 0.000 0.206 374 G HA3 -0.181 3.797 3.960 0.030 0.000 0.206 374 G C -0.092 174.713 174.900 -0.158 0.000 0.995 374 G CA -0.054 44.957 45.100 -0.148 0.000 0.651 374 G HN 0.534 nan 8.290 nan 0.000 0.511 375 L N 0.913 121.992 121.223 -0.240 0.000 2.477 375 L HA 0.419 4.777 4.340 0.030 0.000 0.272 375 L C 1.754 178.510 176.870 -0.191 0.000 1.157 375 L CA 1.121 55.825 54.840 -0.226 0.000 0.889 375 L CB 0.423 42.311 42.059 -0.284 0.000 1.158 375 L HN 1.050 nan 8.230 nan 0.000 0.473 376 G N 1.950 110.660 108.800 -0.151 0.000 2.160 376 G HA2 -0.203 3.775 3.960 0.030 0.000 0.251 376 G HA3 -0.203 3.775 3.960 0.030 0.000 0.251 376 G C 0.111 174.955 174.900 -0.093 0.000 1.008 376 G CA -0.206 44.822 45.100 -0.119 0.000 0.724 376 G HN 0.570 nan 8.290 nan 0.000 0.514 377 Q N -0.184 119.564 119.800 -0.087 0.000 2.416 377 Q HA 0.434 4.792 4.340 0.030 0.000 0.279 377 Q C -0.704 175.272 176.000 -0.041 0.000 1.101 377 Q CA -0.964 54.802 55.803 -0.061 0.000 0.830 377 Q CB 1.283 29.981 28.738 -0.066 0.000 1.402 377 Q HN 0.244 nan 8.270 nan 0.000 0.445 378 D N 1.341 121.724 120.400 -0.028 0.000 2.417 378 D HA -0.007 4.651 4.640 0.030 0.000 0.250 378 D C 0.945 177.236 176.300 -0.014 0.000 1.166 378 D CA 0.342 54.330 54.000 -0.021 0.000 0.881 378 D CB 1.101 41.891 40.800 -0.017 0.000 1.164 378 D HN 0.619 nan 8.370 nan 0.000 0.467 379 T N 0.768 115.312 114.554 -0.017 0.000 3.023 379 T HA 0.105 4.474 4.350 0.030 0.000 0.266 379 T C 1.535 176.218 174.700 -0.028 0.000 1.093 379 T CA 0.717 62.802 62.100 -0.024 0.000 1.129 379 T CB -0.061 68.776 68.868 -0.052 0.000 0.899 379 T HN 0.604 nan 8.240 nan 0.000 0.491 380 G N 1.023 109.811 108.800 -0.020 0.000 2.155 380 G HA2 -0.266 3.712 3.960 0.030 0.000 0.257 380 G HA3 -0.266 3.712 3.960 0.030 0.000 0.257 380 G C 0.693 175.578 174.900 -0.024 0.000 0.983 380 G CA 0.506 45.593 45.100 -0.022 0.000 0.676 380 G HN 0.551 nan 8.290 nan 0.000 0.528 381 L N -0.060 121.154 121.223 -0.016 0.000 2.109 381 L HA 0.281 4.639 4.340 0.030 0.000 0.207 381 L C 2.375 179.247 176.870 0.004 0.000 1.086 381 L CA 1.455 56.298 54.840 0.004 0.000 0.760 381 L CB -0.339 41.736 42.059 0.026 0.000 0.910 381 L HN 1.186 nan 8.230 nan 0.000 0.437 382 G N -0.226 108.577 108.800 0.006 0.000 2.182 382 G HA2 -0.328 3.650 3.960 0.030 0.000 0.248 382 G HA3 -0.328 3.650 3.960 0.030 0.000 0.248 382 G C 0.000 174.894 174.900 -0.010 0.000 1.042 382 G CA -0.213 44.867 45.100 -0.033 0.000 0.775 382 G HN 0.165 nan 8.290 nan 0.000 0.501 383 F N 1.561 121.473 119.950 -0.064 0.000 2.456 383 F HA 0.544 5.090 4.527 0.031 0.000 0.358 383 F C -1.478 174.294 175.800 -0.047 0.000 1.095 383 F CA -2.225 55.749 58.000 -0.043 0.000 1.216 383 F CB 0.939 39.929 39.000 -0.017 0.000 1.125 383 F HN -0.006 nan 8.300 nan 0.000 0.549 384 P HA 0.145 nan 4.420 nan 0.000 0.261 384 P C 0.357 177.622 177.300 -0.059 0.000 1.183 384 P CA 1.186 64.120 63.100 -0.276 0.000 0.761 384 P CB 0.385 31.837 31.700 -0.413 0.000 0.785 385 G N 1.833 110.631 108.800 -0.002 0.000 2.162 385 G HA2 -0.295 3.683 3.960 0.030 0.000 0.260 385 G HA3 -0.295 3.683 3.960 0.030 0.000 0.260 385 G C 0.211 175.165 174.900 0.090 0.000 0.976 385 G CA -0.039 45.087 45.100 0.042 0.000 0.655 385 G HN 0.645 nan 8.290 nan 0.000 0.533 386 E N 0.647 120.926 120.200 0.131 0.000 2.414 386 E HA 0.329 4.697 4.350 0.030 0.000 0.263 386 E C 0.763 177.389 176.600 0.043 0.000 1.000 386 E CA -0.318 56.149 56.400 0.112 0.000 0.914 386 E CB 0.317 30.097 29.700 0.132 0.000 0.948 386 E HN 0.449 nan 8.360 nan 0.000 0.444 387 R N 2.706 123.218 120.500 0.020 0.000 2.536 387 R HA 0.210 4.568 4.340 0.030 0.000 0.279 387 R C 0.777 177.064 176.300 -0.021 0.000 1.001 387 R CA -0.640 55.459 56.100 -0.003 0.000 1.027 387 R CB 1.414 31.709 30.300 -0.008 0.000 1.096 387 R HN 0.421 nan 8.270 nan 0.000 0.502 388 V N 1.168 121.066 119.914 -0.027 0.000 2.825 388 V HA 0.093 4.231 4.120 0.030 0.000 0.246 388 V C 1.225 177.285 176.094 -0.057 0.000 1.068 388 V CA 1.390 63.667 62.300 -0.037 0.000 1.088 388 V CB -0.630 31.176 31.823 -0.029 0.000 0.733 388 V HN 1.176 nan 8.190 nan 0.000 0.468 389 G N 1.764 110.531 108.800 -0.055 0.000 2.642 389 G HA2 -0.199 3.779 3.960 0.030 0.000 0.231 389 G HA3 -0.199 3.779 3.960 0.030 0.000 0.231 389 G C -0.415 174.453 174.900 -0.054 0.000 1.338 389 G CA 0.076 45.134 45.100 -0.069 0.000 0.883 389 G HN 1.017 nan 8.290 nan 0.000 0.570 390 N N -1.286 117.381 118.700 -0.055 0.000 2.636 390 N HA 0.452 5.211 4.740 0.030 0.000 0.261 390 N C -1.280 174.217 175.510 -0.021 0.000 1.195 390 N CA -0.852 52.178 53.050 -0.032 0.000 0.902 390 N CB 1.058 39.536 38.487 -0.013 0.000 1.627 390 N HN 0.828 nan 8.380 nan 0.000 0.491 391 L N 1.359 122.581 121.223 -0.002 0.000 2.276 391 L HA 0.487 4.845 4.340 0.030 0.000 0.286 391 L C -1.746 175.242 176.870 0.196 0.000 1.061 391 L CA -1.676 53.203 54.840 0.065 0.000 0.807 391 L CB 1.207 43.220 42.059 -0.077 0.000 1.177 391 L HN 0.440 nan 8.230 nan 0.000 0.429 392 P HA 0.096 nan 4.420 nan 0.000 0.272 392 P C -1.450 175.918 177.300 0.112 0.000 1.223 392 P CA -0.341 62.811 63.100 0.087 0.000 0.784 392 P CB 0.623 32.365 31.700 0.071 0.000 0.923 393 N N 0.757 119.313 118.700 -0.240 0.000 2.265 393 N HA 0.405 5.163 4.740 0.030 0.000 0.300 393 N C -1.188 173.829 175.510 -0.823 0.000 1.148 393 N CA -0.686 52.170 53.050 -0.323 0.000 0.772 393 N CB 1.335 39.727 38.487 -0.158 0.000 1.434 393 N HN 0.477 nan 8.380 nan 0.000 0.481 394 H N -1.280 117.450 119.070 -0.565 0.000 2.996 394 H HA 0.414 4.987 4.556 0.030 0.000 0.368 394 H C 0.643 175.771 175.328 -0.334 0.000 1.185 394 H CA -0.835 54.832 56.048 -0.634 0.000 1.160 394 H CB 2.772 31.779 29.762 -1.258 0.000 1.820 394 H HN 0.595 nan 8.280 nan 0.000 0.547 395 R N 1.276 121.720 120.500 -0.093 0.000 2.055 395 R HA 0.025 4.383 4.340 0.030 0.000 0.228 395 R C -0.057 176.263 176.300 0.033 0.000 1.143 395 R CA 1.207 57.292 56.100 -0.025 0.000 0.945 395 R CB 0.195 30.477 30.300 -0.031 0.000 0.841 395 R HN 0.519 nan 8.270 nan 0.000 0.429 396 K N -0.157 120.245 120.400 0.003 0.000 2.323 396 K HA 0.099 4.438 4.320 0.030 0.000 0.259 396 K C -1.833 174.756 176.600 -0.017 0.000 0.947 396 K CA -0.652 55.667 56.287 0.052 0.000 0.819 396 K CB 0.897 33.410 32.500 0.022 0.000 1.109 396 K HN -0.029 nan 8.250 nan 0.000 0.429 397 W N 5.710 126.964 121.300 -0.076 0.000 2.387 397 W HA 0.281 4.958 4.660 0.029 0.000 0.310 397 W C -1.970 174.453 176.519 -0.159 0.000 1.181 397 W CA -1.590 55.647 57.345 -0.179 0.000 1.333 397 W CB 0.717 30.109 29.460 -0.113 0.000 1.286 397 W HN 0.546 nan 8.180 nan 0.000 0.455 398 P HA 0.121 nan 4.420 nan 0.000 0.274 398 P C 0.798 178.099 177.300 0.002 0.000 1.246 398 P CA -0.309 62.763 63.100 -0.047 0.000 0.795 398 P CB 1.090 32.728 31.700 -0.104 0.000 1.006 399 K N 0.599 120.969 120.400 -0.049 0.000 2.032 399 K HA -0.172 4.166 4.320 0.030 0.000 0.209 399 K C 1.954 178.630 176.600 0.127 0.000 1.048 399 K CA 1.955 58.208 56.287 -0.057 0.000 0.927 399 K CB -0.687 31.609 32.500 -0.339 0.000 0.712 399 K HN 0.473 nan 8.250 nan 0.000 0.441 400 A N 1.361 124.192 122.820 0.018 0.000 1.902 400 A HA -0.203 4.135 4.320 0.030 0.000 0.217 400 A C 1.902 179.417 177.584 -0.116 0.000 1.181 400 A CA 1.706 53.694 52.037 -0.081 0.000 0.623 400 A CB -0.368 18.509 19.000 -0.205 0.000 0.818 400 A HN 0.203 nan 8.150 nan 0.000 0.443 401 E N -0.578 119.582 120.200 -0.066 0.000 2.106 401 E HA -0.066 4.302 4.350 0.030 0.000 0.192 401 E C 2.117 178.836 176.600 0.197 0.000 0.984 401 E CA 1.576 57.969 56.400 -0.011 0.000 0.806 401 E CB -0.560 29.007 29.700 -0.223 0.000 0.750 401 E HN 0.580 nan 8.360 nan 0.000 0.458 402 T N 0.297 114.999 114.554 0.247 0.000 2.708 402 T HA -0.152 4.216 4.350 0.030 0.000 0.266 402 T C 1.891 176.644 174.700 0.088 0.000 1.037 402 T CA 1.397 63.627 62.100 0.216 0.000 1.146 402 T CB -0.357 68.674 68.868 0.273 0.000 0.865 402 T HN 0.283 nan 8.240 nan 0.000 0.435 403 A N 1.885 124.779 122.820 0.124 0.000 1.858 403 A HA -0.131 4.207 4.320 0.030 0.000 0.216 403 A C 2.654 180.029 177.584 -0.349 0.000 1.190 403 A CA 2.376 54.405 52.037 -0.014 0.000 0.617 403 A CB -1.402 17.712 19.000 0.190 0.000 0.827 403 A HN 0.627 nan 8.150 nan 0.000 0.443 404 T N -1.449 112.870 114.554 -0.391 0.000 2.759 404 T HA -0.176 4.193 4.350 0.030 0.000 0.269 404 T C 1.775 176.247 174.700 -0.380 0.000 1.042 404 T CA 1.514 63.245 62.100 -0.615 0.000 1.140 404 T CB -0.598 68.121 68.868 -0.249 0.000 0.864 404 T HN 0.227 nan 8.240 nan 0.000 0.455 405 L N 2.173 123.324 121.223 -0.120 0.000 1.989 405 L HA 0.110 4.468 4.340 0.030 0.000 0.211 405 L C 2.936 179.743 176.870 -0.105 0.000 1.071 405 L CA 2.100 56.927 54.840 -0.023 0.000 0.749 405 L CB -1.319 40.791 42.059 0.086 0.000 0.890 405 L HN 0.348 nan 8.230 nan 0.000 0.431 406 A N -0.846 121.894 122.820 -0.134 0.000 1.986 406 A HA -0.243 4.096 4.320 0.030 0.000 0.220 406 A C 1.669 179.250 177.584 -0.005 0.000 1.171 406 A CA 1.965 53.951 52.037 -0.085 0.000 0.640 406 A CB -1.153 17.793 19.000 -0.091 0.000 0.811 406 A HN 0.808 nan 8.150 nan 0.000 0.451 407 Y N -3.530 116.760 120.300 -0.015 0.000 2.720 407 Y HA 0.516 5.083 4.550 0.029 0.000 0.277 407 Y C 0.886 176.714 175.900 -0.119 0.000 1.144 407 Y CA -0.447 57.628 58.100 -0.042 0.000 1.221 407 Y CB -0.508 37.945 38.460 -0.011 0.000 1.163 407 Y HN 0.414 nan 8.280 nan 0.000 0.537 408 G N -0.107 108.623 108.800 -0.117 0.000 2.142 408 G HA2 -0.291 3.687 3.960 0.030 0.000 0.225 408 G HA3 -0.291 3.687 3.960 0.030 0.000 0.225 408 G C -0.661 174.055 174.900 -0.307 0.000 1.015 408 G CA -0.093 44.905 45.100 -0.171 0.000 0.716 408 G HN 0.551 nan 8.290 nan 0.000 0.508 409 Y N -1.246 119.044 120.300 -0.016 0.000 2.549 409 Y HA 0.521 5.087 4.550 0.026 0.000 0.339 409 Y C 1.513 177.414 175.900 0.002 0.000 1.053 409 Y CA 0.035 58.143 58.100 0.014 0.000 1.105 409 Y CB 2.111 40.586 38.460 0.025 0.000 1.258 409 Y HN 0.854 nan 8.280 nan 0.000 0.478 410 G N 0.763 109.696 108.800 0.221 0.000 2.217 410 G HA2 -0.262 3.716 3.960 0.030 0.000 0.246 410 G HA3 -0.262 3.716 3.960 0.030 0.000 0.246 410 G C -0.373 174.592 174.900 0.108 0.000 0.990 410 G CA 0.209 45.393 45.100 0.139 0.000 0.627 410 G HN 0.722 nan 8.290 nan 0.000 0.522 411 L N -1.615 119.659 121.223 0.085 0.000 2.319 411 L HA 0.984 5.343 4.340 0.030 0.000 0.267 411 L C -0.381 176.484 176.870 -0.009 0.000 1.011 411 L CA -0.986 53.873 54.840 0.031 0.000 0.818 411 L CB 2.354 44.416 42.059 0.005 0.000 1.316 411 L HN 0.008 nan 8.230 nan 0.000 0.432 412 S N 1.717 117.382 115.700 -0.058 0.000 2.647 412 S HA 0.710 5.198 4.470 0.030 0.000 0.300 412 S C -0.447 174.028 174.600 -0.207 0.000 1.129 412 S CA -0.584 57.547 58.200 -0.115 0.000 1.029 412 S CB 1.736 64.899 63.200 -0.063 0.000 1.007 412 S HN 0.788 nan 8.310 nan 0.000 0.484 413 V N 0.544 120.220 119.914 -0.397 0.000 3.074 413 V HA 0.928 5.066 4.120 0.030 0.000 0.314 413 V C 0.072 175.803 176.094 -0.605 0.000 1.117 413 V CA -0.925 61.113 62.300 -0.437 0.000 1.014 413 V CB 1.506 33.086 31.823 -0.404 0.000 1.057 413 V HN 0.834 nan 8.190 nan 0.000 0.438 414 T N -0.572 113.776 114.554 -0.342 0.000 2.902 414 T HA 0.702 5.070 4.350 0.030 0.000 0.280 414 T C 1.213 175.868 174.700 -0.075 0.000 0.992 414 T CA 0.013 61.996 62.100 -0.196 0.000 1.015 414 T CB 1.469 70.291 68.868 -0.077 0.000 1.044 414 T HN 1.624 nan 8.240 nan 0.000 0.520 415 A N 0.722 123.649 122.820 0.179 0.000 1.972 415 A HA 0.043 4.381 4.320 0.030 0.000 0.219 415 A C 2.119 179.770 177.584 0.112 0.000 1.169 415 A CA 1.068 53.257 52.037 0.255 0.000 0.635 415 A CB -0.957 18.179 19.000 0.226 0.000 0.810 415 A HN 0.832 nan 8.150 nan 0.000 0.446 416 I N -0.544 120.052 120.570 0.042 0.000 2.353 416 I HA -0.208 3.981 4.170 0.030 0.000 0.248 416 I C 2.507 178.648 176.117 0.040 0.000 1.119 416 I CA 1.320 62.628 61.300 0.013 0.000 1.417 416 I CB -0.157 37.812 38.000 -0.051 0.000 1.078 416 I HN 0.393 nan 8.210 nan 0.000 0.421 417 Q N -0.545 119.265 119.800 0.017 0.000 2.046 417 Q HA -0.222 4.137 4.340 0.030 0.000 0.200 417 Q C 2.212 178.249 176.000 0.060 0.000 0.975 417 Q CA 1.614 57.433 55.803 0.026 0.000 0.836 417 Q CB -0.318 28.386 28.738 -0.056 0.000 0.896 417 Q HN 0.387 nan 8.270 nan 0.000 0.428 418 L N 0.644 121.905 121.223 0.064 0.000 2.012 418 L HA -0.186 4.172 4.340 0.030 0.000 0.210 418 L C 2.158 179.170 176.870 0.237 0.000 1.073 418 L CA 2.147 57.078 54.840 0.152 0.000 0.748 418 L CB -0.789 41.378 42.059 0.179 0.000 0.891 418 L HN 0.162 nan 8.230 nan 0.000 0.431 419 A N -2.053 120.876 122.820 0.181 0.000 1.930 419 A HA -0.270 4.068 4.320 0.030 0.000 0.217 419 A C 2.363 180.102 177.584 0.260 0.000 1.175 419 A CA 1.687 53.844 52.037 0.200 0.000 0.627 419 A CB -1.014 18.068 19.000 0.136 0.000 0.815 419 A HN 0.707 nan 8.150 nan 0.000 0.443 420 H N -0.622 118.500 119.070 0.087 0.000 2.353 420 H HA -0.051 4.522 4.556 0.030 0.000 0.300 420 H C 2.343 177.707 175.328 0.060 0.000 1.090 420 H CA 0.988 57.066 56.048 0.051 0.000 1.327 420 H CB 0.079 29.842 29.762 0.001 0.000 1.383 420 H HN 0.486 nan 8.280 nan 0.000 0.508 421 A N 0.326 123.184 122.820 0.063 0.000 1.877 421 A HA -0.197 4.141 4.320 0.030 0.000 0.216 421 A C 2.082 179.794 177.584 0.214 0.000 1.186 421 A CA 1.286 53.295 52.037 -0.047 0.000 0.620 421 A CB -1.150 17.670 19.000 -0.300 0.000 0.822 421 A HN 0.546 nan 8.150 nan 0.000 0.443 422 Y N -0.165 120.281 120.300 0.243 0.000 2.293 422 Y HA -0.095 4.475 4.550 0.033 0.000 0.291 422 Y C 2.858 178.792 175.900 0.057 0.000 1.137 422 Y CA 0.876 59.111 58.100 0.226 0.000 1.202 422 Y CB -0.174 38.440 38.460 0.257 0.000 0.990 422 Y HN 0.364 nan 8.280 nan 0.000 0.537 423 A N 0.006 122.942 122.820 0.193 0.000 1.902 423 A HA -0.172 4.166 4.320 0.030 0.000 0.217 423 A C 2.394 179.949 177.584 -0.049 0.000 1.181 423 A CA 1.739 53.819 52.037 0.072 0.000 0.623 423 A CB -1.167 17.918 19.000 0.141 0.000 0.818 423 A HN 0.410 nan 8.150 nan 0.000 0.443 424 A N -0.627 122.146 122.820 -0.078 0.000 1.898 424 A HA 0.001 4.339 4.320 0.030 0.000 0.216 424 A C 2.110 179.616 177.584 -0.129 0.000 1.181 424 A CA 1.667 53.630 52.037 -0.123 0.000 0.620 424 A CB -0.591 18.300 19.000 -0.182 0.000 0.819 424 A HN 0.625 nan 8.150 nan 0.000 0.442 425 L N -0.119 121.026 121.223 -0.130 0.000 2.012 425 L HA -0.089 4.269 4.340 0.030 0.000 0.210 425 L C 2.637 179.276 176.870 -0.385 0.000 1.073 425 L CA 2.308 57.020 54.840 -0.213 0.000 0.748 425 L CB -0.792 41.110 42.059 -0.262 0.000 0.891 425 L HN 0.334 nan 8.230 nan 0.000 0.431 426 A N -0.940 121.517 122.820 -0.604 0.000 2.015 426 A HA -0.169 4.169 4.320 0.030 0.000 0.219 426 A C 1.777 179.145 177.584 -0.360 0.000 1.163 426 A CA 1.305 52.821 52.037 -0.868 0.000 0.646 426 A CB -0.811 17.524 19.000 -1.108 0.000 0.806 426 A HN 0.567 nan 8.150 nan 0.000 0.448 427 N N 0.776 119.345 118.700 -0.220 0.000 2.623 427 N HA 0.113 4.871 4.740 0.030 0.000 0.263 427 N C -0.864 174.588 175.510 -0.096 0.000 1.218 427 N CA 0.150 53.131 53.050 -0.115 0.000 0.949 427 N CB -0.529 37.915 38.487 -0.072 0.000 1.270 427 N HN 0.212 nan 8.380 nan 0.000 0.507 428 D N -0.295 120.037 120.400 -0.114 0.000 2.751 428 D HA -0.188 4.470 4.640 0.030 0.000 0.233 428 D C 0.966 177.224 176.300 -0.071 0.000 1.149 428 D CA 1.470 55.422 54.000 -0.080 0.000 0.682 428 D CB -1.462 39.309 40.800 -0.048 0.000 1.068 428 D HN 0.596 nan 8.370 nan 0.000 0.429 429 G N -0.580 108.167 108.800 -0.088 0.000 2.159 429 G HA2 -0.374 3.605 3.960 0.030 0.000 0.256 429 G HA3 -0.374 3.605 3.960 0.030 0.000 0.256 429 G C 0.264 175.124 174.900 -0.066 0.000 0.977 429 G CA 0.642 45.699 45.100 -0.071 0.000 0.652 429 G HN 0.643 nan 8.290 nan 0.000 0.531 430 K N 0.944 121.304 120.400 -0.067 0.000 2.293 430 K HA 0.623 4.962 4.320 0.030 0.000 0.267 430 K C 0.147 176.708 176.600 -0.066 0.000 1.010 430 K CA -0.017 56.237 56.287 -0.055 0.000 0.875 430 K CB 1.259 33.737 32.500 -0.037 0.000 1.106 430 K HN 0.192 nan 8.250 nan 0.000 0.450 431 S N 4.348 120.001 115.700 -0.079 0.000 2.411 431 S HA 0.272 4.760 4.470 0.030 0.000 0.294 431 S C -0.466 174.132 174.600 -0.004 0.000 1.115 431 S CA -0.756 57.380 58.200 -0.107 0.000 1.071 431 S CB 0.151 63.233 63.200 -0.197 0.000 0.967 431 S HN 0.413 nan 8.310 nan 0.000 0.488 432 V N 8.140 128.090 119.914 0.060 0.000 2.583 432 V HA 0.332 4.470 4.120 0.030 0.000 0.287 432 V C -2.005 174.205 176.094 0.194 0.000 1.051 432 V CA -1.899 60.458 62.300 0.096 0.000 1.010 432 V CB 0.734 32.600 31.823 0.071 0.000 0.988 432 V HN 0.707 nan 8.190 nan 0.000 0.478 433 P HA 0.099 nan 4.420 nan 0.000 0.265 433 P C -0.138 177.156 177.300 -0.010 0.000 1.193 433 P CA -0.021 63.123 63.100 0.073 0.000 0.765 433 P CB 0.380 32.098 31.700 0.030 0.000 0.823 434 L N 1.974 123.098 121.223 -0.166 0.000 2.461 434 L HA 0.220 4.578 4.340 0.030 0.000 0.272 434 L C 0.909 177.723 176.870 -0.094 0.000 1.197 434 L CA 0.777 55.481 54.840 -0.227 0.000 0.836 434 L CB 0.381 42.213 42.059 -0.379 0.000 1.105 434 L HN 0.410 nan 8.230 nan 0.000 0.477 435 S N 2.061 117.724 115.700 -0.062 0.000 2.541 435 S HA 0.505 4.993 4.470 0.030 0.000 0.280 435 S C 0.175 174.771 174.600 -0.006 0.000 1.112 435 S CA -0.694 57.495 58.200 -0.019 0.000 0.925 435 S CB 1.650 64.843 63.200 -0.011 0.000 1.067 435 S HN 0.645 nan 8.310 nan 0.000 0.479 436 M N 2.189 121.809 119.600 0.034 0.000 2.414 436 M HA 0.148 4.646 4.480 0.030 0.000 0.251 436 M C 0.497 176.800 176.300 0.005 0.000 1.116 436 M CA 0.177 55.505 55.300 0.047 0.000 1.056 436 M CB 0.568 33.255 32.600 0.145 0.000 1.388 436 M HN 0.770 nan 8.290 nan 0.000 0.487 437 T N -1.715 112.827 114.554 -0.021 0.000 2.925 437 T HA 0.426 4.794 4.350 0.030 0.000 0.285 437 T C -0.020 174.644 174.700 -0.061 0.000 1.021 437 T CA -0.994 61.049 62.100 -0.096 0.000 1.042 437 T CB 2.002 70.770 68.868 -0.167 0.000 1.037 437 T HN 0.117 nan 8.240 nan 0.000 0.481 438 R N 1.264 121.725 120.500 -0.065 0.000 2.538 438 R HA 0.216 4.574 4.340 0.030 0.000 0.282 438 R C -0.975 175.306 176.300 -0.032 0.000 1.009 438 R CA -0.032 56.046 56.100 -0.037 0.000 1.063 438 R CB 0.025 30.308 30.300 -0.029 0.000 0.945 438 R HN 0.574 nan 8.270 nan 0.000 0.414 439 V N 5.917 125.820 119.914 -0.018 0.000 2.350 439 V HA 0.075 4.213 4.120 0.030 0.000 0.276 439 V C 0.361 176.451 176.094 -0.006 0.000 1.028 439 V CA -0.250 62.042 62.300 -0.012 0.000 0.860 439 V CB 1.453 33.273 31.823 -0.006 0.000 0.990 439 V HN 0.818 nan 8.190 nan 0.000 0.453 440 D N 3.247 123.644 120.400 -0.005 0.000 2.338 440 D HA 0.120 4.778 4.640 0.030 0.000 0.224 440 D C 0.828 177.130 176.300 0.003 0.000 0.967 440 D CA 0.636 54.636 54.000 0.001 0.000 0.896 440 D CB 0.494 41.295 40.800 0.002 0.000 1.028 440 D HN 0.406 nan 8.370 nan 0.000 0.493 441 R N 1.099 121.599 120.500 0.001 0.000 2.246 441 R HA 0.426 4.784 4.340 0.030 0.000 0.332 441 R C -0.678 175.623 176.300 0.003 0.000 0.974 441 R CA -0.458 55.644 56.100 0.003 0.000 0.837 441 R CB 2.335 32.637 30.300 0.003 0.000 1.145 441 R HN -0.184 nan 8.270 nan 0.000 0.467 442 V N 5.424 125.341 119.914 0.005 0.000 2.572 442 V HA 0.118 4.256 4.120 0.030 0.000 0.291 442 V C -1.455 174.643 176.094 0.006 0.000 1.039 442 V CA -1.276 61.028 62.300 0.006 0.000 1.055 442 V CB 0.333 32.162 31.823 0.009 0.000 0.969 442 V HN 0.655 nan 8.190 nan 0.000 0.482 443 P HA 0.218 nan 4.420 nan 0.000 0.274 443 P C -0.433 176.872 177.300 0.009 0.000 1.237 443 P CA -0.566 62.538 63.100 0.007 0.000 0.793 443 P CB 0.451 32.155 31.700 0.007 0.000 0.977 444 D N 0.144 120.548 120.400 0.007 0.000 2.425 444 D HA 0.202 4.861 4.640 0.030 0.000 0.247 444 D C 0.778 177.083 176.300 0.009 0.000 1.147 444 D CA 0.604 54.608 54.000 0.006 0.000 0.879 444 D CB 0.986 41.788 40.800 0.004 0.000 1.179 444 D HN 0.431 nan 8.370 nan 0.000 0.456 445 G N 0.526 109.330 108.800 0.007 0.000 2.502 445 G HA2 0.414 4.392 3.960 0.030 0.000 0.305 445 G HA3 0.414 4.392 3.960 0.030 0.000 0.305 445 G C -0.717 174.181 174.900 -0.003 0.000 1.190 445 G CA -0.479 44.625 45.100 0.007 0.000 0.933 445 G HN 0.364 nan 8.290 nan 0.000 0.503 446 V N 0.097 120.005 119.914 -0.010 0.000 2.459 446 V HA 0.489 4.627 4.120 0.030 0.000 0.295 446 V C -0.344 175.730 176.094 -0.032 0.000 1.029 446 V CA -0.870 61.419 62.300 -0.019 0.000 0.874 446 V CB 1.593 33.406 31.823 -0.018 0.000 0.985 446 V HN 0.746 nan 8.190 nan 0.000 0.438 447 Q N 4.080 123.863 119.800 -0.028 0.000 2.281 447 Q HA 0.325 4.683 4.340 0.030 0.000 0.267 447 Q C -0.059 175.918 176.000 -0.038 0.000 1.053 447 Q CA 0.697 56.480 55.803 -0.033 0.000 0.905 447 Q CB 1.508 30.232 28.738 -0.024 0.000 1.195 447 Q HN 0.682 nan 8.270 nan 0.000 0.398 448 V N 4.771 124.655 119.914 -0.050 0.000 3.473 448 V HA 0.355 4.493 4.120 0.030 0.000 0.253 448 V C -0.031 176.035 176.094 -0.047 0.000 1.340 448 V CA 0.262 62.527 62.300 -0.059 0.000 1.103 448 V CB 0.592 32.360 31.823 -0.091 0.000 0.881 448 V HN 0.702 nan 8.190 nan 0.000 0.451 449 I N 0.198 120.744 120.570 -0.040 0.000 2.647 449 I HA 0.350 4.538 4.170 0.030 0.000 0.295 449 I C 0.096 176.196 176.117 -0.029 0.000 1.078 449 I CA -0.600 60.683 61.300 -0.028 0.000 1.048 449 I CB 2.348 40.335 38.000 -0.022 0.000 1.239 449 I HN 0.145 nan 8.210 nan 0.000 0.421 450 S N 5.215 120.902 115.700 -0.021 0.000 2.558 450 S HA 0.158 4.647 4.470 0.030 0.000 0.288 450 S C -1.897 172.689 174.600 -0.024 0.000 1.318 450 S CA -0.622 57.566 58.200 -0.019 0.000 1.056 450 S CB 0.848 64.041 63.200 -0.012 0.000 0.853 450 S HN 0.396 nan 8.310 nan 0.000 0.505 451 P HA -0.128 nan 4.420 nan 0.000 0.216 451 P C 1.059 178.346 177.300 -0.021 0.000 1.153 451 P CA 1.518 64.604 63.100 -0.024 0.000 0.858 451 P CB 0.000 31.690 31.700 -0.018 0.000 0.789 452 E N -0.791 119.400 120.200 -0.014 0.000 2.047 452 E HA -0.108 4.260 4.350 0.030 0.000 0.191 452 E C 2.062 178.655 176.600 -0.012 0.000 0.987 452 E CA 0.904 57.298 56.400 -0.010 0.000 0.799 452 E CB -1.380 28.318 29.700 -0.005 0.000 0.752 452 E HN 0.024 nan 8.360 nan 0.000 0.449 453 V N 1.073 120.978 119.914 -0.015 0.000 2.358 453 V HA -0.243 3.895 4.120 0.030 0.000 0.246 453 V C 2.214 178.287 176.094 -0.035 0.000 1.047 453 V CA 1.775 64.064 62.300 -0.019 0.000 1.035 453 V CB -0.814 30.999 31.823 -0.017 0.000 0.658 453 V HN 0.366 nan 8.190 nan 0.000 0.452 454 A N -0.911 121.884 122.820 -0.042 0.000 1.902 454 A HA -0.235 4.103 4.320 0.030 0.000 0.217 454 A C 2.546 180.099 177.584 -0.051 0.000 1.181 454 A CA 2.213 54.212 52.037 -0.064 0.000 0.623 454 A CB -0.762 18.194 19.000 -0.073 0.000 0.818 454 A HN 0.463 nan 8.150 nan 0.000 0.443 455 S N -0.953 114.729 115.700 -0.031 0.000 2.368 455 S HA -0.137 4.352 4.470 0.030 0.000 0.225 455 S C 2.084 176.684 174.600 0.001 0.000 1.030 455 S CA 2.144 60.338 58.200 -0.010 0.000 0.999 455 S CB -0.524 62.672 63.200 -0.006 0.000 0.844 455 S HN 0.667 nan 8.310 nan 0.000 0.459 456 T N 1.465 116.013 114.554 -0.009 0.000 2.708 456 T HA -0.047 4.321 4.350 0.030 0.000 0.266 456 T C 1.848 176.540 174.700 -0.014 0.000 1.037 456 T CA 1.472 63.568 62.100 -0.007 0.000 1.146 456 T CB -0.500 68.364 68.868 -0.007 0.000 0.865 456 T HN 0.256 nan 8.240 nan 0.000 0.435 457 V N 1.630 121.523 119.914 -0.035 0.000 2.407 457 V HA -0.220 3.919 4.120 0.030 0.000 0.248 457 V C 2.639 178.727 176.094 -0.009 0.000 1.055 457 V CA 1.604 63.868 62.300 -0.060 0.000 1.049 457 V CB -0.756 30.991 31.823 -0.126 0.000 0.662 457 V HN 0.506 nan 8.190 nan 0.000 0.455 458 Q N 0.116 119.946 119.800 0.051 0.000 2.077 458 Q HA -0.194 4.164 4.340 0.030 0.000 0.206 458 Q C 2.409 178.487 176.000 0.130 0.000 0.989 458 Q CA 1.948 57.878 55.803 0.211 0.000 0.853 458 Q CB -0.649 28.212 28.738 0.205 0.000 0.907 458 Q HN 0.717 nan 8.270 nan 0.000 0.418 459 G N 0.560 109.396 108.800 0.060 0.000 2.418 459 G HA2 -0.254 3.724 3.960 0.030 0.000 0.217 459 G HA3 -0.254 3.724 3.960 0.030 0.000 0.217 459 G C 1.374 176.276 174.900 0.003 0.000 1.158 459 G CA 0.915 46.029 45.100 0.024 0.000 0.771 459 G HN 0.192 nan 8.290 nan 0.000 0.545 460 M N -0.066 119.530 119.600 -0.007 0.000 2.108 460 M HA 0.033 4.532 4.480 0.030 0.000 0.261 460 M C 2.544 178.825 176.300 -0.033 0.000 1.066 460 M CA 1.126 56.412 55.300 -0.024 0.000 1.107 460 M CB -0.390 32.185 32.600 -0.042 0.000 1.356 460 M HN 0.136 nan 8.290 nan 0.000 0.406 461 L N -0.421 120.782 121.223 -0.033 0.000 2.141 461 L HA -0.201 4.157 4.340 0.030 0.000 0.209 461 L C 2.642 179.468 176.870 -0.074 0.000 1.094 461 L CA 1.186 55.986 54.840 -0.065 0.000 0.763 461 L CB -0.667 41.351 42.059 -0.067 0.000 0.908 461 L HN 0.438 nan 8.230 nan 0.000 0.437 462 Q N -0.287 119.483 119.800 -0.049 0.000 2.124 462 Q HA -0.244 4.114 4.340 0.030 0.000 0.202 462 Q C 2.251 178.250 176.000 -0.001 0.000 0.977 462 Q CA 1.371 57.157 55.803 -0.028 0.000 0.850 462 Q CB 0.140 28.869 28.738 -0.015 0.000 0.901 462 Q HN 0.431 nan 8.270 nan 0.000 0.429 463 Q N -0.080 119.716 119.800 -0.006 0.000 2.124 463 Q HA -0.129 4.229 4.340 0.030 0.000 0.202 463 Q C 2.258 178.265 176.000 0.012 0.000 0.977 463 Q CA 1.464 57.270 55.803 0.005 0.000 0.850 463 Q CB -0.678 28.058 28.738 -0.002 0.000 0.901 463 Q HN 0.457 nan 8.270 nan 0.000 0.429 464 V N -0.577 119.335 119.914 -0.004 0.000 2.490 464 V HA -0.158 3.980 4.120 0.030 0.000 0.250 464 V C 2.044 178.161 176.094 0.037 0.000 1.061 464 V CA 1.538 63.840 62.300 0.004 0.000 1.064 464 V CB -0.333 31.474 31.823 -0.027 0.000 0.670 464 V HN 0.129 nan 8.190 nan 0.000 0.461 465 V N 0.355 120.293 119.914 0.040 0.000 2.488 465 V HA -0.076 4.063 4.120 0.030 0.000 0.246 465 V C 2.541 178.687 176.094 0.087 0.000 1.046 465 V CA 2.295 64.634 62.300 0.065 0.000 1.053 465 V CB -0.456 31.404 31.823 0.062 0.000 0.679 465 V HN 0.662 nan 8.190 nan 0.000 0.458 466 E N -0.179 120.069 120.200 0.080 0.000 2.372 466 E HA 0.297 4.665 4.350 0.030 0.000 0.201 466 E C 1.044 177.690 176.600 0.076 0.000 0.938 466 E CA 0.435 56.890 56.400 0.093 0.000 0.944 466 E CB 0.330 30.092 29.700 0.103 0.000 0.937 466 E HN 0.540 nan 8.360 nan 0.000 0.495 467 A N 1.549 124.404 122.820 0.059 0.000 2.346 467 A HA 0.131 4.469 4.320 0.030 0.000 0.252 467 A C 0.104 177.722 177.584 0.055 0.000 1.089 467 A CA -0.241 51.823 52.037 0.045 0.000 0.797 467 A CB 0.291 19.309 19.000 0.031 0.000 1.047 467 A HN 0.032 nan 8.150 nan 0.000 0.494 468 Q N -0.598 119.223 119.800 0.036 0.000 2.352 468 Q HA 0.414 4.773 4.340 0.030 0.000 0.260 468 Q C 1.030 177.058 176.000 0.047 0.000 0.976 468 Q CA 0.833 56.655 55.803 0.032 0.000 0.881 468 Q CB 0.764 29.506 28.738 0.007 0.000 1.235 468 Q HN 1.546 nan 8.270 nan 0.000 0.419 469 G N 1.497 110.339 108.800 0.070 0.000 2.159 469 G HA2 -0.236 3.742 3.960 0.030 0.000 0.256 469 G HA3 -0.236 3.742 3.960 0.030 0.000 0.256 469 G C 0.347 175.308 174.900 0.100 0.000 0.977 469 G CA -0.194 44.955 45.100 0.081 0.000 0.652 469 G HN 0.861 nan 8.290 nan 0.000 0.531 470 G N -1.340 107.538 108.800 0.129 0.000 2.642 470 G HA2 0.591 4.570 3.960 0.030 0.000 0.291 470 G HA3 0.591 4.570 3.960 0.030 0.000 0.291 470 G C 0.357 175.332 174.900 0.126 0.000 1.345 470 G CA 0.077 45.242 45.100 0.108 0.000 1.043 470 G HN 0.862 nan 8.290 nan 0.000 0.528 471 V N 1.951 121.897 119.914 0.054 0.000 1.973 471 V HA 0.063 4.201 4.120 0.030 0.000 0.255 471 V C 1.230 177.256 176.094 -0.113 0.000 1.605 471 V CA -0.021 62.242 62.300 -0.062 0.000 1.542 471 V CB -1.658 30.186 31.823 0.034 0.000 1.504 471 V HN 0.615 nan 8.190 nan 0.000 0.505 472 F N 0.975 120.913 119.950 -0.020 0.000 2.333 472 F HA -0.055 4.493 4.527 0.034 0.000 0.300 472 F C 1.932 177.705 175.800 -0.045 0.000 1.083 472 F CA 0.904 58.890 58.000 -0.022 0.000 1.395 472 F CB -0.487 38.505 39.000 -0.013 0.000 1.056 472 F HN 0.180 nan 8.300 nan 0.000 0.529 473 R N 0.664 120.825 120.500 -0.566 0.000 2.323 473 R HA 0.193 4.551 4.340 0.030 0.000 0.198 473 R C 1.990 178.129 176.300 -0.269 0.000 0.988 473 R CA 0.547 56.428 56.100 -0.365 0.000 1.041 473 R CB -0.299 29.709 30.300 -0.487 0.000 0.926 473 R HN 0.470 nan 8.270 nan 0.000 0.476 474 A N 0.581 123.214 122.820 -0.312 0.000 2.195 474 A HA 0.020 4.359 4.320 0.030 0.000 0.210 474 A C 0.604 178.186 177.584 -0.004 0.000 1.165 474 A CA -0.089 51.742 52.037 -0.343 0.000 0.806 474 A CB 0.174 18.667 19.000 -0.845 0.000 0.847 474 A HN 0.240 nan 8.150 nan 0.000 0.482 475 Q N 0.087 119.901 119.800 0.022 0.000 2.315 475 Q HA 0.270 4.629 4.340 0.030 0.000 0.289 475 Q C -0.947 175.108 176.000 0.091 0.000 1.044 475 Q CA 0.214 56.072 55.803 0.092 0.000 0.920 475 Q CB 0.961 29.760 28.738 0.102 0.000 1.214 475 Q HN 0.207 nan 8.270 nan 0.000 0.392 476 V N 5.479 125.461 119.914 0.113 0.000 2.357 476 V HA 0.263 4.401 4.120 0.030 0.000 0.284 476 V C -2.191 173.978 176.094 0.124 0.000 1.018 476 V CA -2.116 60.243 62.300 0.098 0.000 0.841 476 V CB 1.173 33.045 31.823 0.081 0.000 0.991 476 V HN 0.698 nan 8.190 nan 0.000 0.437 477 P HA 0.242 nan 4.420 nan 0.000 0.263 477 P C 1.050 178.383 177.300 0.055 0.000 1.195 477 P CA 1.188 64.320 63.100 0.054 0.000 0.762 477 P CB 0.682 32.404 31.700 0.036 0.000 0.799 478 G N 1.297 110.054 108.800 -0.072 0.000 2.225 478 G HA2 -0.239 3.739 3.960 0.030 0.000 0.254 478 G HA3 -0.239 3.739 3.960 0.030 0.000 0.254 478 G C -0.319 174.288 174.900 -0.488 0.000 0.988 478 G CA -0.230 44.702 45.100 -0.280 0.000 0.625 478 G HN 0.492 nan 8.290 nan 0.000 0.527 479 Y N 0.073 120.312 120.300 -0.102 0.000 2.576 479 Y HA 0.717 5.285 4.550 0.031 0.000 0.346 479 Y C 0.395 176.211 175.900 -0.139 0.000 1.018 479 Y CA -1.209 56.832 58.100 -0.098 0.000 1.050 479 Y CB 1.255 39.705 38.460 -0.015 0.000 1.280 479 Y HN 0.113 nan 8.280 nan 0.000 0.474 480 H N 1.073 120.277 119.070 0.223 0.000 2.580 480 H HA 0.711 5.285 4.556 0.030 0.000 0.322 480 H C -0.660 174.759 175.328 0.153 0.000 1.082 480 H CA -0.324 55.814 56.048 0.150 0.000 1.383 480 H CB 1.276 31.107 29.762 0.116 0.000 1.450 480 H HN 0.774 nan 8.280 nan 0.000 0.505 481 A N 2.029 124.996 122.820 0.245 0.000 2.454 481 A HA 0.806 5.145 4.320 0.030 0.000 0.302 481 A C -0.956 176.648 177.584 0.032 0.000 1.079 481 A CA -0.331 51.809 52.037 0.173 0.000 0.731 481 A CB 1.659 20.833 19.000 0.291 0.000 1.299 481 A HN 0.749 nan 8.150 nan 0.000 0.413 482 A N -0.125 122.575 122.820 -0.200 0.000 2.454 482 A HA 1.010 5.349 4.320 0.030 0.000 0.302 482 A C 0.021 177.322 177.584 -0.472 0.000 1.079 482 A CA -0.046 51.743 52.037 -0.413 0.000 0.731 482 A CB 1.656 20.205 19.000 -0.751 0.000 1.299 482 A HN 2.609 nan 8.150 nan 0.000 0.413 483 G N -0.086 108.526 108.800 -0.314 0.000 2.321 483 G HA2 0.543 4.522 3.960 0.030 0.000 0.296 483 G HA3 0.543 4.522 3.960 0.030 0.000 0.296 483 G C -1.809 172.827 174.900 -0.441 0.000 1.287 483 G CA -0.346 44.506 45.100 -0.414 0.000 0.846 483 G HN 0.994 nan 8.290 nan 0.000 0.508 484 K N -0.056 119.840 120.400 -0.840 0.000 2.525 484 K HA 0.687 5.025 4.320 0.030 0.000 0.254 484 K C 0.112 176.219 176.600 -0.822 0.000 0.934 484 K CA -0.058 55.888 56.287 -0.568 0.000 0.802 484 K CB 1.791 34.156 32.500 -0.225 0.000 1.295 484 K HN 1.069 nan 8.250 nan 0.000 0.433 485 S N 1.170 116.633 115.700 -0.394 0.000 2.669 485 S HA 0.902 5.390 4.470 0.030 0.000 0.270 485 S C 0.184 174.693 174.600 -0.152 0.000 1.225 485 S CA -0.232 57.862 58.200 -0.177 0.000 0.991 485 S CB 1.475 64.700 63.200 0.041 0.000 0.987 485 S HN 0.822 nan 8.310 nan 0.000 0.552 486 G N -0.495 108.247 108.800 -0.096 0.000 2.720 486 G HA2 0.577 4.555 3.960 0.030 0.000 0.295 486 G HA3 0.577 4.555 3.960 0.030 0.000 0.295 486 G C -1.575 173.289 174.900 -0.059 0.000 1.437 486 G CA -0.748 44.300 45.100 -0.087 0.000 0.886 486 G HN 0.803 nan 8.290 nan 0.000 0.509 487 T N 0.307 114.826 114.554 -0.057 0.000 3.050 487 T HA 0.672 5.040 4.350 0.030 0.000 0.310 487 T C -0.160 174.620 174.700 0.132 0.000 0.978 487 T CA -0.094 62.016 62.100 0.015 0.000 1.013 487 T CB 1.295 70.099 68.868 -0.107 0.000 1.000 487 T HN 1.208 nan 8.240 nan 0.000 0.447 488 A N 3.514 126.461 122.820 0.212 0.000 2.337 488 A HA 0.832 5.170 4.320 0.030 0.000 0.329 488 A C 0.453 178.286 177.584 0.415 0.000 1.146 488 A CA -1.083 51.158 52.037 0.341 0.000 0.800 488 A CB 0.883 20.028 19.000 0.242 0.000 1.220 488 A HN 0.926 nan 8.150 nan 0.000 0.472 489 R N 1.326 122.096 120.500 0.449 0.000 2.652 489 R HA 0.586 4.944 4.340 0.030 0.000 0.271 489 R C -0.580 175.809 176.300 0.149 0.000 1.129 489 R CA -0.235 55.996 56.100 0.218 0.000 1.200 489 R CB 0.495 30.855 30.300 0.101 0.000 1.146 489 R HN 0.604 nan 8.270 nan 0.000 0.581 500 A N 1.063 123.524 122.820 -0.598 0.000 2.324 500 A HA 0.817 5.155 4.320 0.030 0.000 0.330 500 A C -1.301 175.917 177.584 -0.610 0.000 1.165 500 A CA -0.396 51.353 52.037 -0.479 0.000 0.813 500 A CB 0.807 19.682 19.000 -0.209 0.000 1.197 500 A HN 0.411 nan 8.150 nan 0.000 0.484 501 Y N 0.055 120.347 120.300 -0.014 0.000 2.605 501 Y HA 0.654 5.207 4.550 0.005 0.000 0.343 501 Y C 0.415 176.341 175.900 0.044 0.000 1.036 501 Y CA -0.813 57.313 58.100 0.042 0.000 1.065 501 Y CB 1.853 40.359 38.460 0.078 0.000 1.288 501 Y HN 0.633 nan 8.280 nan 0.000 0.481 502 R N 0.754 121.395 120.500 0.235 0.000 2.393 502 R HA 0.472 4.831 4.340 0.030 0.000 0.315 502 R C -0.807 175.551 176.300 0.097 0.000 0.952 502 R CA -0.674 55.483 56.100 0.095 0.000 0.842 502 R CB 2.002 32.291 30.300 -0.017 0.000 1.163 502 R HN 0.658 nan 8.270 nan 0.000 0.450 503 S N 4.313 120.058 115.700 0.075 0.000 2.513 503 S HA 0.503 4.991 4.470 0.030 0.000 0.276 503 S C -0.423 174.179 174.600 0.002 0.000 1.254 503 S CA -0.465 57.775 58.200 0.066 0.000 1.053 503 S CB 0.328 63.581 63.200 0.089 0.000 0.958 503 S HN 0.411 nan 8.310 nan 0.000 0.491 504 L N 4.439 125.665 121.223 0.005 0.000 2.422 504 L HA 0.701 5.059 4.340 0.030 0.000 0.264 504 L C -1.038 175.858 176.870 0.043 0.000 0.984 504 L CA -0.732 54.095 54.840 -0.021 0.000 0.819 504 L CB 2.006 44.026 42.059 -0.065 0.000 1.330 504 L HN 0.717 nan 8.230 nan 0.000 0.410 505 F N 1.733 121.609 119.950 -0.122 0.000 2.581 505 F HA 0.828 5.371 4.527 0.027 0.000 0.311 505 F C -0.818 174.837 175.800 -0.241 0.000 1.113 505 F CA -0.405 57.478 58.000 -0.195 0.000 0.935 505 F CB 1.874 40.747 39.000 -0.211 0.000 1.232 505 F HN 0.481 nan 8.300 nan 0.000 0.445 506 A N 3.335 125.598 122.820 -0.929 0.000 2.414 506 A HA 0.970 5.308 4.320 0.030 0.000 0.306 506 A C -0.620 176.361 177.584 -1.006 0.000 1.054 506 A CA -0.024 51.493 52.037 -0.866 0.000 0.724 506 A CB 1.456 19.710 19.000 -1.243 0.000 1.267 506 A HN 1.450 nan 8.150 nan 0.000 0.418 507 G N -0.224 108.330 108.800 -0.410 0.000 2.427 507 G HA2 0.763 4.741 3.960 0.030 0.000 0.306 507 G HA3 0.763 4.741 3.960 0.030 0.000 0.306 507 G C -1.202 173.991 174.900 0.488 0.000 1.280 507 G CA 0.171 45.238 45.100 -0.055 0.000 0.837 507 G HN 1.927 nan 8.290 nan 0.000 0.482 508 F N -2.481 117.735 119.950 0.443 0.000 2.773 508 F HA 0.940 5.485 4.527 0.031 0.000 0.314 508 F C -0.381 175.603 175.800 0.307 0.000 1.160 508 F CA -0.916 57.291 58.000 0.344 0.000 0.920 508 F CB 1.353 40.496 39.000 0.238 0.000 1.323 508 F HN 1.649 nan 8.300 nan 0.000 0.457 509 A N 0.639 123.697 122.820 0.397 0.000 2.583 509 A HA 0.829 5.167 4.320 0.030 0.000 0.292 509 A C -3.442 174.236 177.584 0.157 0.000 1.045 509 A CA -1.599 50.576 52.037 0.230 0.000 0.672 509 A CB 1.239 20.288 19.000 0.081 0.000 1.283 509 A HN 0.495 nan 8.150 nan 0.000 0.419 510 P HA 0.439 nan 4.420 nan 0.000 0.278 510 P C 0.828 178.293 177.300 0.275 0.000 1.238 510 P CA 0.441 63.678 63.100 0.229 0.000 0.794 510 P CB 1.222 33.100 31.700 0.297 0.000 0.955 511 A N 2.539 125.531 122.820 0.287 0.000 2.024 511 A HA -0.169 4.169 4.320 0.030 0.000 0.220 511 A C 1.867 179.577 177.584 0.209 0.000 1.164 511 A CA 2.411 54.607 52.037 0.266 0.000 0.643 511 A CB -1.818 17.291 19.000 0.182 0.000 0.806 511 A HN 0.639 nan 8.150 nan 0.000 0.451 512 T N -3.824 110.846 114.554 0.194 0.000 3.043 512 T HA 0.079 4.447 4.350 0.030 0.000 0.263 512 T C 0.304 175.076 174.700 0.121 0.000 1.094 512 T CA 1.103 63.285 62.100 0.137 0.000 1.127 512 T CB 0.023 68.975 68.868 0.140 0.000 0.905 512 T HN 0.296 nan 8.240 nan 0.000 0.490 513 D N 1.500 121.984 120.400 0.140 0.000 2.445 513 D HA 0.356 5.015 4.640 0.030 0.000 0.236 513 D C -3.253 173.120 176.300 0.121 0.000 1.315 513 D CA -1.889 52.176 54.000 0.108 0.000 0.924 513 D CB 1.522 42.374 40.800 0.086 0.000 1.447 513 D HN 0.036 nan 8.370 nan 0.000 0.532 514 P HA 0.254 nan 4.420 nan 0.000 0.268 514 P C 0.520 177.877 177.300 0.096 0.000 1.205 514 P CA -0.249 62.945 63.100 0.156 0.000 0.771 514 P CB 1.030 32.805 31.700 0.125 0.000 0.858 515 R N 1.709 122.271 120.500 0.104 0.000 2.444 515 R HA 0.376 4.735 4.340 0.030 0.000 0.201 515 R C 0.351 176.690 176.300 0.066 0.000 0.861 515 R CA 0.410 56.549 56.100 0.064 0.000 1.034 515 R CB 0.358 30.684 30.300 0.044 0.000 1.347 515 R HN 0.416 nan 8.270 nan 0.000 0.659 516 I N 0.863 121.489 120.570 0.093 0.000 2.533 516 I HA 0.424 4.612 4.170 0.030 0.000 0.290 516 I C -0.788 175.443 176.117 0.189 0.000 1.056 516 I CA -0.890 60.464 61.300 0.091 0.000 1.057 516 I CB 2.258 40.268 38.000 0.017 0.000 1.240 516 I HN -0.046 nan 8.210 nan 0.000 0.423 517 A N 7.452 130.390 122.820 0.196 0.000 2.325 517 A HA 0.944 5.282 4.320 0.030 0.000 0.333 517 A C -0.758 176.959 177.584 0.221 0.000 1.155 517 A CA -0.559 51.653 52.037 0.291 0.000 0.814 517 A CB 1.676 20.851 19.000 0.291 0.000 1.206 517 A HN 0.771 nan 8.150 nan 0.000 0.482 518 M N 2.351 122.116 119.600 0.274 0.000 2.421 518 M HA 0.562 5.060 4.480 0.030 0.000 0.287 518 M C -2.132 174.287 176.300 0.198 0.000 1.183 518 M CA -0.479 54.954 55.300 0.221 0.000 0.916 518 M CB 2.161 34.889 32.600 0.213 0.000 1.701 518 M HN 0.433 nan 8.290 nan 0.000 0.470 519 V N 4.260 124.250 119.914 0.126 0.000 2.588 519 V HA 0.635 4.773 4.120 0.030 0.000 0.304 519 V C -0.959 175.190 176.094 0.092 0.000 1.042 519 V CA -0.719 61.622 62.300 0.069 0.000 0.877 519 V CB 2.040 33.892 31.823 0.049 0.000 0.996 519 V HN 0.661 nan 8.190 nan 0.000 0.425 520 V N 5.141 125.111 119.914 0.094 0.000 2.407 520 V HA 0.535 4.673 4.120 0.030 0.000 0.291 520 V C -0.462 175.632 176.094 -0.001 0.000 1.018 520 V CA -0.572 61.768 62.300 0.067 0.000 0.842 520 V CB 1.871 33.762 31.823 0.113 0.000 0.996 520 V HN 0.601 nan 8.190 nan 0.000 0.426 521 V N 6.655 126.535 119.914 -0.057 0.000 2.407 521 V HA 0.543 4.682 4.120 0.030 0.000 0.291 521 V C -0.354 175.672 176.094 -0.113 0.000 1.018 521 V CA -0.343 61.861 62.300 -0.161 0.000 0.842 521 V CB 1.737 33.353 31.823 -0.345 0.000 0.996 521 V HN 0.718 nan 8.190 nan 0.000 0.426 522 I N 3.605 124.126 120.570 -0.081 0.000 2.389 522 I HA 0.428 4.617 4.170 0.030 0.000 0.288 522 I C -0.760 175.343 176.117 -0.023 0.000 0.999 522 I CA -0.437 60.842 61.300 -0.035 0.000 1.129 522 I CB 1.982 39.982 38.000 -0.001 0.000 1.288 522 I HN 0.492 nan 8.210 nan 0.000 0.444 523 D N 6.816 127.204 120.400 -0.020 0.000 2.280 523 D HA 0.196 4.855 4.640 0.030 0.000 0.243 523 D C -0.231 176.085 176.300 0.027 0.000 1.129 523 D CA 0.139 54.138 54.000 -0.002 0.000 0.848 523 D CB 0.688 41.482 40.800 -0.011 0.000 1.107 523 D HN 0.420 nan 8.370 nan 0.000 0.471 524 E N 0.605 120.837 120.200 0.052 0.000 2.240 524 E HA -0.162 4.206 4.350 0.030 0.000 0.194 524 E C -2.267 174.372 176.600 0.064 0.000 1.385 524 E CA -0.222 56.211 56.400 0.056 0.000 0.686 524 E CB -1.018 28.692 29.700 0.016 0.000 1.125 524 E HN 0.314 nan 8.360 nan 0.000 0.359 525 P HA 0.040 nan 4.420 nan 0.000 0.269 525 P C 0.061 177.413 177.300 0.088 0.000 1.209 525 P CA -0.048 63.108 63.100 0.094 0.000 0.776 525 P CB 1.036 32.815 31.700 0.131 0.000 0.876 526 S N 0.249 115.987 115.700 0.064 0.000 2.846 526 S HA 0.144 4.633 4.470 0.030 0.000 0.249 526 S C -0.070 174.560 174.600 0.050 0.000 1.028 526 S CA -0.205 58.023 58.200 0.047 0.000 1.043 526 S CB 0.025 63.241 63.200 0.027 0.000 0.990 526 S HN 0.313 nan 8.310 nan 0.000 0.564 527 K N 1.852 122.291 120.400 0.065 0.000 2.530 527 K HA 0.662 5.001 4.320 0.030 0.000 0.230 527 K C 0.773 177.413 176.600 0.067 0.000 1.002 527 K CA 0.150 56.468 56.287 0.052 0.000 1.014 527 K CB 0.935 33.455 32.500 0.032 0.000 1.286 527 K HN 0.109 nan 8.250 nan 0.000 0.480 528 A N 3.002 125.868 122.820 0.077 0.000 2.290 528 A HA -0.277 4.061 4.320 0.030 0.000 0.359 528 A C 0.981 178.622 177.584 0.095 0.000 1.653 528 A CA 1.812 53.891 52.037 0.070 0.000 1.039 528 A CB -2.016 16.990 19.000 0.011 0.000 1.478 528 A HN 0.742 nan 8.150 nan 0.000 0.694 529 G N -1.528 107.260 108.800 -0.019 0.000 2.370 529 G HA2 0.502 4.481 3.960 0.030 0.000 0.272 529 G HA3 0.502 4.481 3.960 0.030 0.000 0.272 529 G C 0.014 174.893 174.900 -0.035 0.000 1.208 529 G CA 0.752 45.744 45.100 -0.179 0.000 0.856 529 G HN 1.755 nan 8.290 nan 0.000 0.500 530 Y N 0.427 120.652 120.300 -0.125 0.000 2.729 530 Y HA 0.453 5.018 4.550 0.024 0.000 0.266 530 Y C -0.048 175.916 175.900 0.107 0.000 1.064 530 Y CA -1.491 56.603 58.100 -0.010 0.000 1.251 530 Y CB -0.128 38.326 38.460 -0.011 0.000 1.379 530 Y HN 0.236 nan 8.280 nan 0.000 0.569 531 F N 2.584 122.288 119.950 -0.409 0.000 2.553 531 F HA 0.358 4.900 4.527 0.025 0.000 0.356 531 F C 1.923 177.653 175.800 -0.116 0.000 1.142 531 F CA 0.084 57.922 58.000 -0.269 0.000 1.322 531 F CB 0.572 39.391 39.000 -0.301 0.000 1.126 531 F HN 0.282 nan 8.300 nan 0.000 0.599 532 G N 1.747 110.602 108.800 0.093 0.000 2.503 532 G HA2 -0.244 3.734 3.960 0.030 0.000 0.221 532 G HA3 -0.244 3.734 3.960 0.030 0.000 0.221 532 G C 1.720 176.666 174.900 0.076 0.000 1.131 532 G CA 0.860 46.004 45.100 0.073 0.000 0.756 532 G HN 0.890 nan 8.290 nan 0.000 0.572 533 G N 0.105 108.943 108.800 0.063 0.000 2.471 533 G HA2 0.035 4.013 3.960 0.030 0.000 0.219 533 G HA3 0.035 4.013 3.960 0.030 0.000 0.219 533 G C 1.712 176.537 174.900 -0.125 0.000 1.125 533 G CA 0.560 45.647 45.100 -0.023 0.000 0.775 533 G HN 0.448 nan 8.290 nan 0.000 0.548 534 L N -0.537 120.643 121.223 -0.072 0.000 2.221 534 L HA 0.140 4.498 4.340 0.030 0.000 0.202 534 L C 2.725 179.545 176.870 -0.083 0.000 1.074 534 L CA 0.174 54.943 54.840 -0.118 0.000 0.795 534 L CB 0.012 41.987 42.059 -0.140 0.000 0.960 534 L HN 0.064 nan 8.230 nan 0.000 0.458 535 V N -1.724 118.170 119.914 -0.033 0.000 2.436 535 V HA -0.071 4.067 4.120 0.030 0.000 0.240 535 V C 2.270 178.355 176.094 -0.014 0.000 1.040 535 V CA 1.608 63.902 62.300 -0.010 0.000 1.052 535 V CB 0.475 32.319 31.823 0.035 0.000 0.707 535 V HN 0.266 nan 8.190 nan 0.000 0.469 536 S N 0.125 115.826 115.700 0.002 0.000 2.439 536 S HA 0.118 4.607 4.470 0.030 0.000 0.224 536 S C 2.162 176.741 174.600 -0.036 0.000 1.029 536 S CA 0.880 59.093 58.200 0.021 0.000 0.946 536 S CB -0.088 63.160 63.200 0.079 0.000 0.797 536 S HN 0.550 nan 8.310 nan 0.000 0.504 537 A N 2.706 125.427 122.820 -0.165 0.000 1.883 537 A HA -0.051 4.287 4.320 0.030 0.000 0.217 537 A C -0.285 177.119 177.584 -0.301 0.000 1.186 537 A CA 1.591 53.316 52.037 -0.520 0.000 0.624 537 A CB -1.877 16.770 19.000 -0.587 0.000 0.822 537 A HN 0.372 nan 8.150 nan 0.000 0.444 538 P HA -0.070 nan 4.420 nan 0.000 0.220 538 P C 1.441 178.705 177.300 -0.060 0.000 1.148 538 P CA 1.121 64.154 63.100 -0.112 0.000 0.803 538 P CB -0.110 31.536 31.700 -0.091 0.000 0.782 539 V N -0.947 118.945 119.914 -0.038 0.000 2.379 539 V HA -0.203 3.935 4.120 0.030 0.000 0.245 539 V C 2.143 178.243 176.094 0.010 0.000 1.044 539 V CA 1.465 63.759 62.300 -0.009 0.000 1.036 539 V CB -1.462 30.366 31.823 0.008 0.000 0.664 539 V HN 0.030 nan 8.190 nan 0.000 0.453 540 F N 1.298 121.169 119.950 -0.130 0.000 2.126 540 F HA -0.237 4.306 4.527 0.027 0.000 0.299 540 F C 2.702 178.424 175.800 -0.130 0.000 1.096 540 F CA 1.890 59.818 58.000 -0.119 0.000 1.255 540 F CB -0.373 38.514 39.000 -0.189 0.000 0.997 540 F HN 0.122 nan 8.300 nan 0.000 0.479 541 S N 0.015 115.717 115.700 0.004 0.000 2.348 541 S HA -0.215 4.273 4.470 0.030 0.000 0.221 541 S C 2.087 176.617 174.600 -0.117 0.000 1.033 541 S CA 1.751 59.919 58.200 -0.054 0.000 1.010 541 S CB -0.333 62.855 63.200 -0.020 0.000 0.891 541 S HN 0.514 nan 8.310 nan 0.000 0.442 542 K N 0.268 120.619 120.400 -0.083 0.000 2.025 542 K HA -0.000 4.338 4.320 0.030 0.000 0.207 542 K C 2.110 178.653 176.600 -0.095 0.000 1.049 542 K CA 1.486 57.732 56.287 -0.068 0.000 0.933 542 K CB -0.400 32.076 32.500 -0.040 0.000 0.714 542 K HN 0.255 nan 8.250 nan 0.000 0.438 543 V N 1.259 121.102 119.914 -0.118 0.000 2.358 543 V HA -0.231 3.907 4.120 0.030 0.000 0.246 543 V C 2.282 178.259 176.094 -0.195 0.000 1.047 543 V CA 1.561 63.788 62.300 -0.122 0.000 1.035 543 V CB -0.341 31.426 31.823 -0.094 0.000 0.658 543 V HN 0.313 nan 8.190 nan 0.000 0.452 544 M N 1.040 120.433 119.600 -0.346 0.000 2.117 544 M HA -0.061 4.438 4.480 0.030 0.000 0.262 544 M C 2.088 178.202 176.300 -0.309 0.000 1.065 544 M CA 2.085 57.125 55.300 -0.434 0.000 1.114 544 M CB -0.818 31.297 32.600 -0.809 0.000 1.361 544 M HN 0.257 nan 8.290 nan 0.000 0.408 545 A N -0.431 122.258 122.820 -0.218 0.000 1.873 545 A HA -0.065 4.273 4.320 0.030 0.000 0.218 545 A C 2.371 179.908 177.584 -0.078 0.000 1.193 545 A CA 2.078 54.051 52.037 -0.107 0.000 0.629 545 A CB -1.857 17.124 19.000 -0.031 0.000 0.826 545 A HN 0.614 nan 8.150 nan 0.000 0.447 546 G N -0.911 107.845 108.800 -0.072 0.000 2.402 546 G HA2 0.052 4.030 3.960 0.030 0.000 0.216 546 G HA3 0.052 4.030 3.960 0.030 0.000 0.216 546 G C 1.776 176.645 174.900 -0.053 0.000 1.162 546 G CA 1.502 46.578 45.100 -0.041 0.000 0.777 546 G HN 0.833 nan 8.290 nan 0.000 0.539 547 A N 0.608 123.375 122.820 -0.088 0.000 1.865 547 A HA 0.015 4.354 4.320 0.030 0.000 0.217 547 A C 2.374 179.901 177.584 -0.096 0.000 1.191 547 A CA 1.571 53.558 52.037 -0.083 0.000 0.623 547 A CB -0.539 18.399 19.000 -0.103 0.000 0.826 547 A HN 0.277 nan 8.150 nan 0.000 0.444 548 L N 0.390 121.507 121.223 -0.178 0.000 1.990 548 L HA -0.237 4.122 4.340 0.030 0.000 0.213 548 L C 2.780 179.615 176.870 -0.058 0.000 1.072 548 L CA 2.635 57.338 54.840 -0.228 0.000 0.755 548 L CB -1.117 40.546 42.059 -0.661 0.000 0.889 548 L HN 0.700 nan 8.230 nan 0.000 0.432 549 R N -0.952 119.551 120.500 0.004 0.000 2.115 549 R HA -0.086 4.272 4.340 0.030 0.000 0.226 549 R C 2.198 178.519 176.300 0.035 0.000 1.100 549 R CA 1.105 57.249 56.100 0.074 0.000 0.980 549 R CB -0.891 29.464 30.300 0.091 0.000 0.875 549 R HN 0.269 nan 8.270 nan 0.000 0.445 550 L N 0.431 121.661 121.223 0.010 0.000 2.191 550 L HA 0.011 4.369 4.340 0.030 0.000 0.212 550 L C 2.097 178.973 176.870 0.010 0.000 1.103 550 L CA 1.202 56.047 54.840 0.008 0.000 0.769 550 L CB -0.140 41.920 42.059 0.003 0.000 0.908 550 L HN 0.305 nan 8.230 nan 0.000 0.438 551 M N -0.892 118.711 119.600 0.005 0.000 2.431 551 M HA 0.093 4.591 4.480 0.030 0.000 0.237 551 M C -0.002 176.313 176.300 0.026 0.000 1.130 551 M CA 0.013 55.319 55.300 0.010 0.000 1.002 551 M CB 0.279 32.878 32.600 -0.001 0.000 1.524 551 M HN 0.148 nan 8.290 nan 0.000 0.482 552 N N 0.944 119.667 118.700 0.038 0.000 2.725 552 N HA -0.121 4.637 4.740 0.030 0.000 0.251 552 N C -1.028 174.526 175.510 0.074 0.000 1.031 552 N CA 0.356 53.439 53.050 0.054 0.000 0.720 552 N CB -1.439 37.071 38.487 0.039 0.000 0.930 552 N HN 0.156 nan 8.380 nan 0.000 0.543 553 V N 1.073 121.047 119.914 0.100 0.000 2.461 553 V HA 0.229 4.367 4.120 0.030 0.000 0.275 553 V C -1.603 174.632 176.094 0.235 0.000 1.047 553 V CA -1.141 61.243 62.300 0.140 0.000 0.955 553 V CB 1.170 33.053 31.823 0.099 0.000 0.988 553 V HN 0.025 nan 8.190 nan 0.000 0.471 554 P HA 0.180 nan 4.420 nan 0.000 0.264 554 P C -2.582 174.780 177.300 0.103 0.000 1.193 554 P CA -0.851 62.314 63.100 0.109 0.000 0.763 554 P CB -0.136 31.606 31.700 0.070 0.000 0.810 555 P HA 0.041 nan 4.420 nan 0.000 0.271 555 P C 0.131 177.274 177.300 -0.262 0.000 1.220 555 P CA 0.324 63.069 63.100 -0.592 0.000 0.768 555 P CB 0.396 31.730 31.700 -0.612 0.000 0.848 556 D N 0.962 121.244 120.400 -0.196 0.000 2.433 556 D HA -0.021 4.637 4.640 0.030 0.000 0.211 556 D C 0.036 176.284 176.300 -0.087 0.000 1.114 556 D CA 0.213 54.204 54.000 -0.015 0.000 0.837 556 D CB -0.486 40.410 40.800 0.161 0.000 0.984 556 D HN 0.338 nan 8.370 nan 0.000 0.505 557 N N 0.706 119.237 118.700 -0.282 0.000 2.646 557 N HA 0.166 4.924 4.740 0.030 0.000 0.303 557 N C -0.802 174.563 175.510 -0.241 0.000 1.921 557 N CA -0.248 52.575 53.050 -0.377 0.000 0.872 557 N CB 0.700 38.730 38.487 -0.761 0.000 1.327 557 N HN -0.010 nan 8.380 nan 0.000 0.492 558 L N 1.590 122.708 121.223 -0.174 0.000 2.375 558 L HA 0.492 4.850 4.340 0.030 0.000 0.271 558 L C -1.352 175.473 176.870 -0.076 0.000 1.107 558 L CA -1.355 53.409 54.840 -0.127 0.000 0.806 558 L CB 0.302 42.292 42.059 -0.116 0.000 1.146 558 L HN 0.227 nan 8.230 nan 0.000 0.447 559 P HA 0.000 nan 4.420 nan 0.000 0.216 559 P CA 0.000 63.080 63.100 -0.034 0.000 0.800 559 P CB 0.000 31.682 31.700 -0.031 0.000 0.726