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 1sxg_1_P DATA FIRST_RESID 60 DATA SEQUENCE TTTVGVIIPD ISNIFYAELA RGIEDIATMY KYNIILSNSD QNQDKELHLL DATA SEQUENCE NNMLGKQVDG IIFMSGNVTE EHVEELKKSP VPVVLAASIE STNQIPSVTI DATA SEQUENCE DYEQAAFDAV QSLIDSGHKN IAFVSGTLEE PINHAKKVKG YKRALTESGL DATA SEQUENCE PVRDSYIVEG DYTYDSGIEA VEKLLEEDEK PTAIFVGTDE MALGVIHGAQ DATA SEQUENCE DRGLNVPNDL EIIGFDNTRL STMVRPQLTS VVQPMYDIGA VAMRLLTKYM DATA SEQUENCE NKETVDSSIV QLPHRIEFRQ STK 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 60 T HA 0.000 nan 4.350 nan 0.000 0.228 60 T C 0.000 174.745 174.700 0.074 0.000 1.109 60 T CA 0.000 62.150 62.100 0.084 0.000 1.349 60 T CB 0.000 68.899 68.868 0.052 0.000 0.612 61 T N 1.606 116.221 114.554 0.102 0.000 2.749 61 T HA 0.531 4.881 4.350 -0.000 0.000 0.295 61 T C 0.298 174.986 174.700 -0.020 0.000 0.936 61 T CA -0.377 61.727 62.100 0.006 0.000 1.060 61 T CB 1.148 69.976 68.868 -0.067 0.000 0.904 61 T HN 0.254 nan 8.240 nan 0.000 0.500 62 T N 1.921 116.452 114.554 -0.038 0.000 2.749 62 T HA 0.455 4.805 4.350 -0.000 0.000 0.287 62 T C -0.012 174.639 174.700 -0.083 0.000 0.970 62 T CA -0.783 61.301 62.100 -0.027 0.000 0.980 62 T CB 0.977 69.844 68.868 -0.003 0.000 0.924 62 T HN 0.740 nan 8.240 nan 0.000 0.456 63 V N 4.200 124.058 119.914 -0.094 0.000 2.607 63 V HA 0.821 4.941 4.120 -0.000 0.000 0.289 63 V C 0.557 176.620 176.094 -0.052 0.000 1.053 63 V CA 0.027 62.261 62.300 -0.110 0.000 0.996 63 V CB 0.945 32.690 31.823 -0.131 0.000 0.995 63 V HN 1.181 nan 8.190 nan 0.000 0.476 64 G N 5.187 113.954 108.800 -0.055 0.000 2.416 64 G HA2 0.597 4.557 3.960 -0.000 0.000 0.324 64 G HA3 0.597 4.557 3.960 -0.000 0.000 0.324 64 G C -0.820 174.066 174.900 -0.024 0.000 1.194 64 G CA -0.056 45.022 45.100 -0.038 0.000 0.922 64 G HN 1.436 nan 8.290 nan 0.000 0.467 65 V N 1.442 121.353 119.914 -0.004 0.000 2.581 65 V HA 0.751 4.871 4.120 -0.000 0.000 0.303 65 V C -0.692 175.420 176.094 0.030 0.000 1.041 65 V CA -1.181 61.130 62.300 0.020 0.000 0.907 65 V CB 1.699 33.535 31.823 0.022 0.000 0.994 65 V HN 0.506 nan 8.190 nan 0.000 0.442 66 I N 6.102 126.722 120.570 0.084 0.000 2.406 66 I HA 0.575 4.745 4.170 -0.000 0.000 0.290 66 I C -0.379 175.784 176.117 0.076 0.000 0.999 66 I CA -0.427 60.939 61.300 0.111 0.000 1.124 66 I CB 1.438 39.569 38.000 0.218 0.000 1.289 66 I HN 0.901 nan 8.210 nan 0.000 0.441 67 I N 5.480 126.046 120.570 -0.007 0.000 2.608 67 I HA 0.619 4.789 4.170 -0.000 0.000 0.295 67 I C -2.482 173.538 176.117 -0.160 0.000 1.049 67 I CA -2.071 59.148 61.300 -0.135 0.000 1.063 67 I CB 1.621 39.576 38.000 -0.075 0.000 1.248 67 I HN 0.166 nan 8.210 nan 0.000 0.424 68 P HA -0.148 nan 4.420 nan 0.000 0.201 68 P C -0.555 176.687 177.300 -0.096 0.000 1.046 68 P CA 1.316 64.272 63.100 -0.239 0.000 0.942 68 P CB 0.057 31.512 31.700 -0.409 0.000 0.733 69 D N -1.981 118.391 120.400 -0.047 0.000 2.481 69 D HA 0.182 4.822 4.640 -0.000 0.000 0.246 69 D C 0.411 176.748 176.300 0.061 0.000 1.109 69 D CA -0.466 53.543 54.000 0.015 0.000 0.845 69 D CB 0.136 40.948 40.800 0.020 0.000 1.160 69 D HN -0.152 nan 8.370 nan 0.000 0.534 70 I N 2.674 123.270 120.570 0.043 0.000 3.164 70 I HA -0.124 4.046 4.170 -0.000 0.000 0.278 70 I C 1.720 177.869 176.117 0.052 0.000 1.320 70 I CA 0.754 62.086 61.300 0.052 0.000 1.422 70 I CB 0.081 38.100 38.000 0.031 0.000 1.066 70 I HN 0.334 nan 8.210 nan 0.000 0.503 71 S N -0.138 115.592 115.700 0.050 0.000 2.558 71 S HA 0.029 4.499 4.470 -0.000 0.000 0.217 71 S C 0.902 175.533 174.600 0.052 0.000 0.975 71 S CA -0.268 57.958 58.200 0.044 0.000 0.912 71 S CB -0.588 62.635 63.200 0.038 0.000 0.776 71 S HN 0.557 nan 8.310 nan 0.000 0.526 72 N N 1.176 119.921 118.700 0.074 0.000 2.415 72 N HA 0.128 4.868 4.740 -0.000 0.000 0.246 72 N C 1.143 176.692 175.510 0.066 0.000 1.078 72 N CA -0.322 52.769 53.050 0.069 0.000 0.942 72 N CB 0.441 39.001 38.487 0.122 0.000 1.140 72 N HN 0.114 nan 8.380 nan 0.000 0.501 73 I N 3.096 123.696 120.570 0.049 0.000 2.236 73 I HA -0.252 3.918 4.170 -0.000 0.000 0.249 73 I C 1.769 177.902 176.117 0.027 0.000 1.102 73 I CA 1.362 62.686 61.300 0.040 0.000 1.365 73 I CB -0.801 37.225 38.000 0.044 0.000 1.051 73 I HN 0.536 nan 8.210 nan 0.000 0.420 74 F N 0.726 120.600 119.950 -0.125 0.000 2.084 74 F HA -0.234 4.293 4.527 0.000 0.000 0.296 74 F C 2.411 178.091 175.800 -0.200 0.000 1.111 74 F CA 1.555 59.436 58.000 -0.199 0.000 1.224 74 F CB -0.421 38.376 39.000 -0.339 0.000 0.991 74 F HN -0.063 nan 8.300 nan 0.000 0.471 75 Y N 0.443 120.750 120.300 0.011 0.000 2.333 75 Y HA -0.062 4.488 4.550 -0.000 0.000 0.290 75 Y C 2.484 178.309 175.900 -0.126 0.000 1.144 75 Y CA 0.682 58.729 58.100 -0.088 0.000 1.228 75 Y CB -1.366 37.106 38.460 0.019 0.000 0.985 75 Y HN 0.201 nan 8.280 nan 0.000 0.542 76 A N -0.097 122.740 122.820 0.029 0.000 1.929 76 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 76 A C 2.085 179.638 177.584 -0.052 0.000 1.176 76 A CA 1.442 53.482 52.037 0.005 0.000 0.628 76 A CB -0.363 18.646 19.000 0.015 0.000 0.816 76 A HN 0.473 nan 8.150 nan 0.000 0.444 77 E N -0.601 119.527 120.200 -0.119 0.000 2.076 77 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 77 E C 1.928 178.423 176.600 -0.176 0.000 0.979 77 E CA 0.921 57.245 56.400 -0.127 0.000 0.807 77 E CB -0.254 29.372 29.700 -0.125 0.000 0.761 77 E HN 0.463 nan 8.360 nan 0.000 0.454 78 L N 1.567 122.587 121.223 -0.339 0.000 2.012 78 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 78 L C 2.296 179.100 176.870 -0.111 0.000 1.073 78 L CA 2.064 56.723 54.840 -0.301 0.000 0.748 78 L CB -0.697 41.087 42.059 -0.458 0.000 0.891 78 L HN 0.040 nan 8.230 nan 0.000 0.431 79 A N -0.546 122.236 122.820 -0.063 0.000 1.883 79 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 79 A C 2.489 180.068 177.584 -0.007 0.000 1.186 79 A CA 1.793 53.823 52.037 -0.011 0.000 0.624 79 A CB -0.696 18.309 19.000 0.008 0.000 0.822 79 A HN 0.441 nan 8.150 nan 0.000 0.444 80 R N -0.323 120.167 120.500 -0.016 0.000 2.091 80 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 80 R C 2.331 178.637 176.300 0.010 0.000 1.136 80 R CA 1.724 57.823 56.100 -0.001 0.000 0.959 80 R CB -1.326 28.970 30.300 -0.007 0.000 0.856 80 R HN 0.513 nan 8.270 nan 0.000 0.437 81 G N 1.117 109.918 108.800 0.001 0.000 2.422 81 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 81 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 81 G C 1.504 176.429 174.900 0.042 0.000 1.146 81 G CA 0.419 45.537 45.100 0.030 0.000 0.769 81 G HN 0.224 nan 8.290 nan 0.000 0.547 82 I N 0.974 121.559 120.570 0.025 0.000 2.394 82 I HA -0.059 4.111 4.170 -0.000 0.000 0.251 82 I C 2.527 178.675 176.117 0.052 0.000 1.136 82 I CA 0.869 62.191 61.300 0.036 0.000 1.425 82 I CB -0.743 37.272 38.000 0.024 0.000 1.079 82 I HN 0.184 nan 8.210 nan 0.000 0.425 83 E N 1.137 121.363 120.200 0.043 0.000 2.017 83 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 83 E C 1.788 178.424 176.600 0.059 0.000 0.997 83 E CA 1.242 57.672 56.400 0.049 0.000 0.804 83 E CB -0.417 29.304 29.700 0.035 0.000 0.757 83 E HN 0.454 nan 8.360 nan 0.000 0.448 84 D N 0.759 121.191 120.400 0.054 0.000 2.133 84 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 84 D C 2.081 178.430 176.300 0.081 0.000 0.997 84 D CA 0.707 54.740 54.000 0.056 0.000 0.840 84 D CB -0.158 40.673 40.800 0.051 0.000 0.947 84 D HN 0.167 nan 8.370 nan 0.000 0.452 85 I N 1.004 121.638 120.570 0.106 0.000 2.315 85 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 85 I C 2.475 178.725 176.117 0.222 0.000 1.117 85 I CA 0.572 61.976 61.300 0.173 0.000 1.404 85 I CB -0.390 37.707 38.000 0.162 0.000 1.071 85 I HN -0.101 nan 8.210 nan 0.000 0.419 86 A N 1.213 124.122 122.820 0.148 0.000 1.883 86 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 86 A C 2.444 180.083 177.584 0.092 0.000 1.186 86 A CA 2.686 54.821 52.037 0.162 0.000 0.624 86 A CB -1.200 17.896 19.000 0.161 0.000 0.822 86 A HN 0.542 nan 8.150 nan 0.000 0.444 87 T N -2.225 112.369 114.554 0.067 0.000 2.720 87 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 87 T C 1.838 176.525 174.700 -0.021 0.000 1.037 87 T CA 1.851 63.965 62.100 0.023 0.000 1.144 87 T CB -0.528 68.353 68.868 0.021 0.000 0.864 87 T HN 0.360 nan 8.240 nan 0.000 0.444 88 M N -0.422 119.176 119.600 -0.003 0.000 2.358 88 M HA 0.050 4.530 4.480 -0.000 0.000 0.264 88 M C 1.079 177.247 176.300 -0.221 0.000 1.064 88 M CA 1.429 56.679 55.300 -0.083 0.000 1.093 88 M CB -0.248 32.319 32.600 -0.056 0.000 1.401 88 M HN 0.311 nan 8.290 nan 0.000 0.440 89 Y N 0.535 120.645 120.300 -0.316 0.000 2.485 89 Y HA 0.090 4.640 4.550 -0.000 0.000 0.260 89 Y C 0.637 176.012 175.900 -0.875 0.000 1.173 89 Y CA -0.306 57.396 58.100 -0.663 0.000 1.252 89 Y CB 0.101 37.978 38.460 -0.971 0.000 1.123 89 Y HN 0.210 nan 8.280 nan 0.000 0.524 90 K N -1.004 119.220 120.400 -0.292 0.000 3.148 90 K HA -0.265 4.055 4.320 -0.000 0.000 0.267 90 K C -1.815 174.783 176.600 -0.003 0.000 0.996 90 K CA 0.753 56.961 56.287 -0.132 0.000 0.737 90 K CB -2.562 29.891 32.500 -0.078 0.000 1.308 90 K HN 0.213 nan 8.250 nan 0.000 0.470 91 Y N 0.332 120.688 120.300 0.093 0.000 2.468 91 Y HA 0.468 5.018 4.550 -0.000 0.000 0.342 91 Y C 0.642 176.567 175.900 0.042 0.000 1.021 91 Y CA -1.645 56.492 58.100 0.062 0.000 1.079 91 Y CB 1.399 39.890 38.460 0.052 0.000 1.226 91 Y HN 0.238 nan 8.280 nan 0.000 0.460 92 N N 1.014 119.832 118.700 0.198 0.000 2.448 92 N HA 0.651 5.391 4.740 -0.000 0.000 0.274 92 N C -1.582 173.984 175.510 0.093 0.000 1.239 92 N CA -0.703 52.413 53.050 0.110 0.000 0.982 92 N CB 1.339 39.869 38.487 0.070 0.000 1.199 92 N HN 0.560 nan 8.380 nan 0.000 0.576 93 I N 0.613 121.218 120.570 0.059 0.000 2.529 93 I HA 0.301 4.471 4.170 -0.000 0.000 0.284 93 I C -1.503 174.627 176.117 0.022 0.000 1.088 93 I CA -0.511 60.813 61.300 0.041 0.000 1.062 93 I CB 1.025 39.054 38.000 0.048 0.000 1.218 93 I HN 0.436 nan 8.210 nan 0.000 0.442 94 I N 8.481 129.056 120.570 0.008 0.000 2.331 94 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 94 I C -1.562 174.554 176.117 -0.001 0.000 0.998 94 I CA -0.489 60.811 61.300 0.000 0.000 1.267 94 I CB 1.388 39.381 38.000 -0.011 0.000 1.386 94 I HN 0.579 nan 8.210 nan 0.000 0.476 95 L N 7.132 128.357 121.223 0.002 0.000 2.386 95 L HA 0.531 4.871 4.340 -0.000 0.000 0.271 95 L C -0.925 175.946 176.870 0.003 0.000 0.993 95 L CA -0.060 54.783 54.840 0.004 0.000 0.819 95 L CB 1.923 43.989 42.059 0.010 0.000 1.294 95 L HN 0.581 nan 8.230 nan 0.000 0.414 96 S N 2.938 118.639 115.700 0.002 0.000 2.521 96 S HA 0.448 4.918 4.470 -0.000 0.000 0.295 96 S C -1.020 173.586 174.600 0.009 0.000 1.098 96 S CA -0.634 57.569 58.200 0.004 0.000 0.999 96 S CB 1.695 64.892 63.200 -0.004 0.000 1.034 96 S HN 0.705 nan 8.310 nan 0.000 0.483 97 N N 0.595 119.301 118.700 0.010 0.000 2.456 97 N HA 0.348 5.088 4.740 -0.000 0.000 0.288 97 N C 0.603 176.121 175.510 0.012 0.000 1.059 97 N CA -0.451 52.603 53.050 0.008 0.000 0.946 97 N CB 1.137 39.628 38.487 0.008 0.000 1.150 97 N HN 0.472 nan 8.380 nan 0.000 0.479 98 S N 1.110 116.816 115.700 0.011 0.000 2.539 98 S HA 0.134 4.604 4.470 -0.000 0.000 0.221 98 S C -0.188 174.421 174.600 0.014 0.000 0.987 98 S CA -0.301 57.911 58.200 0.021 0.000 0.929 98 S CB -0.098 63.131 63.200 0.048 0.000 0.832 98 S HN 0.658 nan 8.310 nan 0.000 0.492 99 D N 1.185 121.587 120.400 0.004 0.000 2.955 99 D HA -0.206 4.434 4.640 -0.000 0.000 0.226 99 D C 0.080 176.385 176.300 0.008 0.000 1.178 99 D CA 1.631 55.634 54.000 0.006 0.000 0.808 99 D CB -1.348 39.457 40.800 0.008 0.000 1.099 99 D HN 0.707 nan 8.370 nan 0.000 0.421 100 Q N -0.234 119.567 119.800 0.002 0.000 2.438 100 Q HA -0.202 4.138 4.340 -0.000 0.000 0.356 100 Q C -1.355 174.666 176.000 0.035 0.000 1.438 100 Q CA 0.868 56.676 55.803 0.009 0.000 0.973 100 Q CB -0.884 27.855 28.738 0.001 0.000 1.151 100 Q HN 0.522 nan 8.270 nan 0.000 0.328 101 N N 2.079 120.812 118.700 0.055 0.000 2.572 101 N HA 0.128 4.868 4.740 -0.000 0.000 0.287 101 N C 0.387 175.960 175.510 0.104 0.000 1.136 101 N CA -0.312 52.776 53.050 0.063 0.000 0.900 101 N CB 0.939 39.447 38.487 0.035 0.000 1.484 101 N HN 0.401 nan 8.380 nan 0.000 0.526 102 Q N 1.407 121.289 119.800 0.137 0.000 2.045 102 Q HA -0.237 4.103 4.340 -0.000 0.000 0.215 102 Q C 0.318 176.434 176.000 0.193 0.000 1.026 102 Q CA 2.144 58.083 55.803 0.228 0.000 0.885 102 Q CB 0.060 28.877 28.738 0.131 0.000 0.984 102 Q HN 0.682 nan 8.270 nan 0.000 0.414 103 D N -0.228 120.234 120.400 0.103 0.000 2.144 103 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 103 D C 1.830 178.172 176.300 0.070 0.000 0.978 103 D CA 0.803 54.848 54.000 0.075 0.000 0.833 103 D CB -0.063 40.758 40.800 0.035 0.000 0.961 103 D HN 0.215 nan 8.370 nan 0.000 0.470 104 K N 0.984 121.412 120.400 0.047 0.000 2.211 104 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 104 K C 1.758 178.386 176.600 0.046 0.000 1.050 104 K CA 0.808 57.124 56.287 0.049 0.000 0.945 104 K CB 0.242 32.753 32.500 0.018 0.000 0.732 104 K HN 0.118 nan 8.250 nan 0.000 0.451 105 E N 0.323 120.535 120.200 0.019 0.000 2.107 105 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 105 E C 1.803 178.258 176.600 -0.242 0.000 0.982 105 E CA 0.481 56.830 56.400 -0.086 0.000 0.809 105 E CB 0.107 29.784 29.700 -0.037 0.000 0.756 105 E HN 0.209 nan 8.360 nan 0.000 0.459 106 L N 0.473 121.626 121.223 -0.117 0.000 2.209 106 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 106 L C 2.151 178.976 176.870 -0.076 0.000 1.094 106 L CA 1.641 56.410 54.840 -0.118 0.000 0.790 106 L CB -0.612 41.449 42.059 0.004 0.000 0.932 106 L HN 0.154 nan 8.230 nan 0.000 0.447 107 H N 0.108 119.121 119.070 -0.095 0.000 2.276 107 H HA -0.101 4.455 4.556 -0.000 0.000 0.301 107 H C 2.210 177.478 175.328 -0.100 0.000 1.073 107 H CA 2.021 58.023 56.048 -0.076 0.000 1.311 107 H CB -0.094 29.640 29.762 -0.048 0.000 1.379 107 H HN 0.253 nan 8.280 nan 0.000 0.494 108 L N -0.139 121.066 121.223 -0.031 0.000 2.353 108 L HA -0.133 4.207 4.340 -0.000 0.000 0.220 108 L C 2.067 178.814 176.870 -0.205 0.000 1.133 108 L CA 0.268 55.045 54.840 -0.104 0.000 0.798 108 L CB -0.274 41.754 42.059 -0.052 0.000 0.922 108 L HN 0.298 nan 8.230 nan 0.000 0.445 109 L N -0.151 120.915 121.223 -0.262 0.000 2.217 109 L HA -0.108 4.232 4.340 -0.000 0.000 0.211 109 L C 2.025 178.753 176.870 -0.237 0.000 1.107 109 L CA 1.564 56.212 54.840 -0.320 0.000 0.783 109 L CB -0.448 41.382 42.059 -0.381 0.000 0.919 109 L HN 0.302 nan 8.230 nan 0.000 0.442 110 N N -1.608 116.956 118.700 -0.227 0.000 2.282 110 N HA 0.040 4.780 4.740 -0.000 0.000 0.185 110 N C 1.192 176.577 175.510 -0.209 0.000 1.099 110 N CA 0.277 53.208 53.050 -0.199 0.000 0.878 110 N CB 0.014 38.389 38.487 -0.186 0.000 0.993 110 N HN 0.451 nan 8.380 nan 0.000 0.481 111 N N 0.318 118.869 118.700 -0.248 0.000 2.409 111 N HA 0.070 4.810 4.740 -0.000 0.000 0.179 111 N C 1.417 176.847 175.510 -0.133 0.000 1.032 111 N CA 0.466 53.392 53.050 -0.207 0.000 0.898 111 N CB 0.184 38.546 38.487 -0.210 0.000 0.971 111 N HN 0.027 nan 8.380 nan 0.000 0.441 112 M N 0.561 120.081 119.600 -0.133 0.000 2.288 112 M HA -0.024 4.456 4.480 -0.000 0.000 0.266 112 M C 1.999 178.242 176.300 -0.095 0.000 1.072 112 M CA 0.741 55.977 55.300 -0.105 0.000 1.132 112 M CB -0.824 31.707 32.600 -0.116 0.000 1.386 112 M HN 0.255 nan 8.290 nan 0.000 0.432 113 L N 0.135 121.295 121.223 -0.105 0.000 2.109 113 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 113 L C 2.053 178.879 176.870 -0.074 0.000 1.086 113 L CA 1.850 56.638 54.840 -0.087 0.000 0.760 113 L CB -1.502 40.504 42.059 -0.090 0.000 0.910 113 L HN 0.312 nan 8.230 nan 0.000 0.437 114 G N 0.225 108.975 108.800 -0.083 0.000 2.450 114 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 114 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 114 G C 1.282 176.150 174.900 -0.054 0.000 1.130 114 G CA 0.204 45.262 45.100 -0.069 0.000 0.760 114 G HN 0.258 nan 8.290 nan 0.000 0.557 115 K N 0.927 121.293 120.400 -0.058 0.000 2.596 115 K HA 0.126 4.446 4.320 -0.000 0.000 0.211 115 K C 0.634 177.208 176.600 -0.042 0.000 1.046 115 K CA -0.233 56.027 56.287 -0.045 0.000 1.202 115 K CB -0.014 32.459 32.500 -0.044 0.000 0.925 115 K HN 0.420 nan 8.250 nan 0.000 0.486 116 Q N 0.327 120.101 119.800 -0.044 0.000 2.372 116 Q HA -0.175 4.165 4.340 -0.000 0.000 0.333 116 Q C 0.149 176.122 176.000 -0.045 0.000 1.285 116 Q CA 0.645 56.423 55.803 -0.040 0.000 0.983 116 Q CB -1.850 26.870 28.738 -0.029 0.000 1.229 116 Q HN 0.273 nan 8.270 nan 0.000 0.442 117 V N -2.539 117.342 119.914 -0.056 0.000 2.530 117 V HA 0.136 4.256 4.120 -0.000 0.000 0.282 117 V C 0.781 176.831 176.094 -0.074 0.000 1.048 117 V CA -0.010 62.251 62.300 -0.064 0.000 0.997 117 V CB 1.608 33.390 31.823 -0.070 0.000 0.987 117 V HN 0.116 nan 8.190 nan 0.000 0.477 118 D N 3.404 123.751 120.400 -0.089 0.000 2.312 118 D HA 0.332 4.972 4.640 -0.000 0.000 0.211 118 D C 0.877 177.114 176.300 -0.105 0.000 0.964 118 D CA 1.684 55.626 54.000 -0.096 0.000 0.877 118 D CB 0.187 40.916 40.800 -0.119 0.000 0.924 118 D HN 1.029 nan 8.370 nan 0.000 0.515 119 G N -0.763 107.966 108.800 -0.118 0.000 2.608 119 G HA2 0.647 4.607 3.960 -0.000 0.000 0.291 119 G HA3 0.647 4.607 3.960 -0.000 0.000 0.291 119 G C -1.699 173.144 174.900 -0.095 0.000 1.425 119 G CA -0.763 44.274 45.100 -0.106 0.000 0.787 119 G HN 0.022 nan 8.290 nan 0.000 0.484 120 I N 0.048 120.572 120.570 -0.077 0.000 2.692 120 I HA 0.418 4.588 4.170 -0.000 0.000 0.293 120 I C -0.982 175.126 176.117 -0.015 0.000 1.200 120 I CA -0.711 60.555 61.300 -0.056 0.000 1.036 120 I CB 2.689 40.641 38.000 -0.080 0.000 1.258 120 I HN 0.245 nan 8.210 nan 0.000 0.421 121 I N 5.565 126.145 120.570 0.017 0.000 2.382 121 I HA 0.356 4.526 4.170 -0.000 0.000 0.286 121 I C -0.963 175.233 176.117 0.131 0.000 1.002 121 I CA -0.419 60.913 61.300 0.054 0.000 1.135 121 I CB 1.476 39.494 38.000 0.030 0.000 1.288 121 I HN 0.405 nan 8.210 nan 0.000 0.448 122 F N 7.425 127.341 119.950 -0.057 0.000 2.443 122 F HA 0.665 5.192 4.527 -0.000 0.000 0.335 122 F C -0.641 175.122 175.800 -0.062 0.000 1.104 122 F CA -0.814 57.141 58.000 -0.075 0.000 1.013 122 F CB 1.344 40.289 39.000 -0.091 0.000 1.136 122 F HN 0.317 nan 8.300 nan 0.000 0.470 123 M N 5.236 124.593 119.600 -0.405 0.000 2.393 123 M HA 0.391 4.871 4.480 -0.000 0.000 0.316 123 M C -0.955 174.806 176.300 -0.898 0.000 1.087 123 M CA -0.547 54.429 55.300 -0.541 0.000 0.937 123 M CB 2.214 34.581 32.600 -0.389 0.000 1.668 123 M HN 0.527 nan 8.290 nan 0.000 0.438 124 S N 0.524 115.785 115.700 -0.732 0.000 2.533 124 S HA 0.600 5.070 4.470 -0.000 0.000 0.271 124 S C 0.438 174.858 174.600 -0.299 0.000 1.143 124 S CA -0.394 57.462 58.200 -0.573 0.000 0.891 124 S CB 1.619 64.406 63.200 -0.688 0.000 1.105 124 S HN 0.904 nan 8.310 nan 0.000 0.468 125 G N 2.010 110.691 108.800 -0.198 0.000 2.777 125 G HA2 0.130 4.090 3.960 -0.000 0.000 0.211 125 G HA3 0.130 4.090 3.960 -0.000 0.000 0.211 125 G C 0.284 175.127 174.900 -0.095 0.000 1.149 125 G CA 0.025 45.054 45.100 -0.118 0.000 0.785 125 G HN 0.563 nan 8.290 nan 0.000 0.536 126 N N 0.403 119.064 118.700 -0.064 0.000 2.653 126 N HA 0.163 4.903 4.740 -0.000 0.000 0.261 126 N C -1.366 174.177 175.510 0.056 0.000 1.216 126 N CA -0.250 52.791 53.050 -0.015 0.000 0.784 126 N CB 1.730 40.221 38.487 0.007 0.000 1.327 126 N HN -0.192 nan 8.380 nan 0.000 0.539 127 V N 3.002 122.947 119.914 0.053 0.000 2.372 127 V HA 0.261 4.381 4.120 -0.000 0.000 0.261 127 V C 1.162 177.302 176.094 0.077 0.000 1.055 127 V CA -0.365 62.052 62.300 0.194 0.000 0.930 127 V CB 0.524 32.423 31.823 0.126 0.000 1.031 127 V HN 0.660 nan 8.190 nan 0.000 0.479 128 T N 1.557 116.044 114.554 -0.112 0.000 2.874 128 T HA 0.255 4.605 4.350 -0.000 0.000 0.281 128 T C 1.174 175.825 174.700 -0.081 0.000 0.994 128 T CA -0.433 61.545 62.100 -0.203 0.000 1.015 128 T CB 1.309 69.930 68.868 -0.413 0.000 1.028 128 T HN 0.688 nan 8.240 nan 0.000 0.523 129 E N 0.845 121.015 120.200 -0.050 0.000 2.268 129 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 129 E C 1.410 178.009 176.600 -0.001 0.000 0.995 129 E CA 1.052 57.449 56.400 -0.005 0.000 0.836 129 E CB -0.398 29.299 29.700 -0.005 0.000 0.763 129 E HN 0.895 nan 8.360 nan 0.000 0.491 130 E N 0.530 120.701 120.200 -0.048 0.000 2.047 130 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 130 E C 2.025 178.675 176.600 0.082 0.000 0.987 130 E CA 0.983 57.374 56.400 -0.014 0.000 0.799 130 E CB -0.238 29.425 29.700 -0.062 0.000 0.752 130 E HN 0.577 nan 8.360 nan 0.000 0.449 131 H N 0.097 119.191 119.070 0.041 0.000 2.274 131 H HA -0.140 4.416 4.556 -0.000 0.000 0.296 131 H C 2.434 177.781 175.328 0.031 0.000 1.061 131 H CA 1.138 57.215 56.048 0.049 0.000 1.226 131 H CB -0.379 29.459 29.762 0.126 0.000 1.370 131 H HN 0.001 nan 8.280 nan 0.000 0.507 132 V N 1.175 121.211 119.914 0.204 0.000 2.418 132 V HA -0.348 3.772 4.120 -0.000 0.000 0.258 132 V C 2.113 178.242 176.094 0.058 0.000 1.088 132 V CA 2.352 64.717 62.300 0.107 0.000 1.091 132 V CB -0.469 31.405 31.823 0.085 0.000 0.669 132 V HN 0.484 nan 8.190 nan 0.000 0.461 133 E N -0.636 119.596 120.200 0.054 0.000 2.028 133 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 133 E C 2.157 178.766 176.600 0.016 0.000 0.988 133 E CA 1.630 58.047 56.400 0.028 0.000 0.799 133 E CB -0.159 29.556 29.700 0.025 0.000 0.755 133 E HN 0.780 nan 8.360 nan 0.000 0.447 134 E N -0.014 120.198 120.200 0.020 0.000 2.358 134 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 134 E C 1.508 178.088 176.600 -0.033 0.000 1.010 134 E CA -0.017 56.379 56.400 -0.007 0.000 0.856 134 E CB 0.223 29.920 29.700 -0.005 0.000 0.795 134 E HN 0.135 nan 8.360 nan 0.000 0.504 135 L N 0.492 121.704 121.223 -0.019 0.000 2.612 135 L HA 0.072 4.412 4.340 -0.000 0.000 0.230 135 L C 1.361 178.207 176.870 -0.039 0.000 1.140 135 L CA 1.071 55.882 54.840 -0.049 0.000 0.896 135 L CB 0.183 42.237 42.059 -0.009 0.000 1.065 135 L HN -0.198 nan 8.230 nan 0.000 0.447 136 K N -1.325 119.059 120.400 -0.027 0.000 2.438 136 K HA 0.173 4.493 4.320 -0.000 0.000 0.206 136 K C 1.102 177.684 176.600 -0.030 0.000 1.081 136 K CA 0.035 56.305 56.287 -0.028 0.000 1.053 136 K CB 0.481 32.975 32.500 -0.010 0.000 0.908 136 K HN 0.158 nan 8.250 nan 0.000 0.556 137 K N 0.527 120.907 120.400 -0.033 0.000 2.358 137 K HA 0.121 4.441 4.320 -0.000 0.000 0.200 137 K C 0.277 176.851 176.600 -0.043 0.000 1.030 137 K CA -0.144 56.124 56.287 -0.031 0.000 1.097 137 K CB 1.083 33.568 32.500 -0.025 0.000 0.862 137 K HN -0.064 nan 8.250 nan 0.000 0.534 138 S N 2.392 118.057 115.700 -0.058 0.000 2.558 138 S HA 0.016 4.486 4.470 -0.000 0.000 0.287 138 S C -1.134 173.430 174.600 -0.059 0.000 1.321 138 S CA -1.025 57.131 58.200 -0.073 0.000 1.048 138 S CB 0.579 63.723 63.200 -0.094 0.000 0.844 138 S HN 0.140 nan 8.310 nan 0.000 0.512 139 P HA 0.129 nan 4.420 nan 0.000 0.240 139 P C -0.136 177.137 177.300 -0.045 0.000 1.190 139 P CA 0.336 63.408 63.100 -0.046 0.000 0.781 139 P CB -0.134 31.538 31.700 -0.047 0.000 0.931 140 V N -4.427 115.451 119.914 -0.060 0.000 2.876 140 V HA 0.606 4.726 4.120 -0.000 0.000 0.312 140 V C -3.046 173.003 176.094 -0.074 0.000 1.085 140 V CA -3.257 59.008 62.300 -0.059 0.000 0.945 140 V CB 1.207 32.991 31.823 -0.066 0.000 1.017 140 V HN -0.300 nan 8.190 nan 0.000 0.428 141 P HA 0.234 nan 4.420 nan 0.000 0.272 141 P C -0.683 176.542 177.300 -0.125 0.000 1.225 141 P CA 0.255 63.291 63.100 -0.108 0.000 0.800 141 P CB 0.449 32.130 31.700 -0.031 0.000 0.894 142 V N 1.107 120.916 119.914 -0.175 0.000 2.871 142 V HA 0.488 4.608 4.120 -0.000 0.000 0.283 142 V C -1.679 174.342 176.094 -0.122 0.000 1.422 142 V CA -0.655 61.577 62.300 -0.113 0.000 0.943 142 V CB 1.893 33.660 31.823 -0.093 0.000 1.125 142 V HN 0.414 nan 8.190 nan 0.000 0.440 143 V N 7.432 127.321 119.914 -0.042 0.000 2.638 143 V HA 0.708 4.828 4.120 -0.000 0.000 0.306 143 V C -0.744 175.379 176.094 0.047 0.000 1.052 143 V CA -0.627 61.666 62.300 -0.011 0.000 0.885 143 V CB 1.930 33.766 31.823 0.021 0.000 0.999 143 V HN 0.963 nan 8.190 nan 0.000 0.424 144 L N 5.736 126.990 121.223 0.051 0.000 2.395 144 L HA 0.812 5.152 4.340 -0.000 0.000 0.269 144 L C 0.520 177.417 176.870 0.045 0.000 1.133 144 L CA -0.022 54.841 54.840 0.039 0.000 0.812 144 L CB 1.174 43.241 42.059 0.014 0.000 1.125 144 L HN 0.874 nan 8.230 nan 0.000 0.452 145 A N 2.525 125.371 122.820 0.043 0.000 2.343 145 A HA 0.686 5.006 4.320 -0.000 0.000 0.316 145 A C 0.564 178.249 177.584 0.168 0.000 1.104 145 A CA -0.070 52.023 52.037 0.093 0.000 0.768 145 A CB 1.429 20.481 19.000 0.086 0.000 1.213 145 A HN 1.194 nan 8.150 nan 0.000 0.456 146 A N 1.586 124.541 122.820 0.225 0.000 2.715 146 A HA -0.059 4.261 4.320 -0.000 0.000 0.301 146 A C 0.561 178.351 177.584 0.344 0.000 1.515 146 A CA 1.455 53.717 52.037 0.375 0.000 0.816 146 A CB -2.196 17.157 19.000 0.590 0.000 1.004 146 A HN 1.434 nan 8.150 nan 0.000 0.483 147 S N -1.321 114.496 115.700 0.194 0.000 2.568 147 S HA 0.788 5.258 4.470 -0.000 0.000 0.293 147 S C -0.347 174.309 174.600 0.094 0.000 1.089 147 S CA -0.123 58.120 58.200 0.072 0.000 0.945 147 S CB 1.425 64.564 63.200 -0.101 0.000 1.077 147 S HN 1.099 nan 8.310 nan 0.000 0.485 148 I N 0.802 121.397 120.570 0.040 0.000 2.433 148 I HA 0.756 4.926 4.170 -0.000 0.000 0.292 148 I C -0.550 175.578 176.117 0.018 0.000 1.001 148 I CA -1.115 60.219 61.300 0.056 0.000 1.119 148 I CB 1.320 39.355 38.000 0.058 0.000 1.289 148 I HN 0.622 nan 8.210 nan 0.000 0.438 149 E N 2.771 122.994 120.200 0.038 0.000 2.255 149 E HA 0.423 4.773 4.350 -0.000 0.000 0.256 149 E C 0.468 177.094 176.600 0.043 0.000 0.887 149 E CA -0.632 55.792 56.400 0.041 0.000 0.782 149 E CB 1.699 31.433 29.700 0.057 0.000 1.214 149 E HN 0.553 nan 8.360 nan 0.000 0.417 150 S N 3.020 118.743 115.700 0.038 0.000 2.434 150 S HA -0.318 4.152 4.470 -0.000 0.000 0.250 150 S C 1.421 176.044 174.600 0.038 0.000 1.102 150 S CA 2.627 60.851 58.200 0.040 0.000 1.104 150 S CB -0.617 62.606 63.200 0.039 0.000 0.957 150 S HN 0.715 nan 8.310 nan 0.000 0.456 151 T N 1.022 115.599 114.554 0.037 0.000 3.055 151 T HA 0.096 4.446 4.350 -0.000 0.000 0.265 151 T C 0.566 175.287 174.700 0.036 0.000 1.111 151 T CA 0.757 62.877 62.100 0.034 0.000 1.118 151 T CB -0.562 68.325 68.868 0.033 0.000 0.909 151 T HN 0.695 nan 8.240 nan 0.000 0.501 152 N N 1.463 120.187 118.700 0.040 0.000 2.740 152 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 152 N C 0.932 176.465 175.510 0.039 0.000 1.062 152 N CA 0.992 54.067 53.050 0.041 0.000 0.704 152 N CB -1.234 37.276 38.487 0.039 0.000 0.968 152 N HN 0.776 nan 8.380 nan 0.000 0.547 153 Q N -2.029 117.793 119.800 0.037 0.000 2.369 153 Q HA 0.236 4.576 4.340 -0.000 0.000 0.254 153 Q C 0.159 176.174 176.000 0.026 0.000 0.858 153 Q CA -0.140 55.683 55.803 0.033 0.000 0.961 153 Q CB 0.767 29.522 28.738 0.029 0.000 1.119 153 Q HN 0.248 nan 8.270 nan 0.000 0.538 154 I N 3.853 124.439 120.570 0.027 0.000 2.441 154 I HA 0.314 4.484 4.170 -0.000 0.000 0.287 154 I C -2.161 173.960 176.117 0.008 0.000 1.049 154 I CA -2.483 58.822 61.300 0.009 0.000 1.381 154 I CB 0.836 38.858 38.000 0.036 0.000 1.409 154 I HN 0.004 nan 8.210 nan 0.000 0.523 155 P HA 0.013 nan 4.420 nan 0.000 0.264 155 P C -0.709 176.609 177.300 0.030 0.000 1.179 155 P CA 0.370 63.475 63.100 0.008 0.000 0.763 155 P CB 0.496 32.144 31.700 -0.087 0.000 0.806 156 S N 0.965 116.701 115.700 0.060 0.000 2.543 156 S HA 0.532 5.002 4.470 -0.000 0.000 0.274 156 S C -1.416 173.223 174.600 0.065 0.000 1.149 156 S CA -0.826 57.410 58.200 0.059 0.000 0.866 156 S CB 1.299 64.532 63.200 0.056 0.000 1.111 156 S HN 0.325 nan 8.310 nan 0.000 0.457 157 V N 1.875 121.827 119.914 0.063 0.000 2.483 157 V HA 0.922 5.042 4.120 -0.000 0.000 0.297 157 V C -0.616 175.511 176.094 0.055 0.000 1.027 157 V CA 0.983 63.316 62.300 0.054 0.000 0.855 157 V CB 1.145 33.000 31.823 0.053 0.000 0.995 157 V HN 1.608 nan 8.190 nan 0.000 0.424 158 T N 5.745 120.315 114.554 0.027 0.000 2.827 158 T HA 0.475 4.825 4.350 -0.000 0.000 0.328 158 T C -0.666 173.967 174.700 -0.111 0.000 1.598 158 T CA -0.008 62.085 62.100 -0.011 0.000 1.043 158 T CB 1.207 70.109 68.868 0.055 0.000 1.447 158 T HN 1.278 nan 8.240 nan 0.000 0.491 159 I N 0.452 120.862 120.570 -0.266 0.000 3.156 159 I HA 0.616 4.786 4.170 -0.000 0.000 0.306 159 I C 0.250 176.149 176.117 -0.363 0.000 1.048 159 I CA -0.542 60.608 61.300 -0.249 0.000 1.207 159 I CB 0.478 38.355 38.000 -0.205 0.000 1.456 159 I HN 0.485 nan 8.210 nan 0.000 0.616 160 D N 1.608 121.911 120.400 -0.162 0.000 2.383 160 D HA 0.082 4.722 4.640 -0.000 0.000 0.245 160 D C 0.545 176.771 176.300 -0.125 0.000 1.263 160 D CA 0.261 54.204 54.000 -0.096 0.000 0.936 160 D CB 0.077 40.885 40.800 0.014 0.000 1.053 160 D HN 0.590 nan 8.370 nan 0.000 0.507 161 Y N 1.893 122.207 120.300 0.024 0.000 2.333 161 Y HA -0.204 4.346 4.550 -0.000 0.000 0.290 161 Y C 2.277 178.190 175.900 0.021 0.000 1.144 161 Y CA 1.107 59.217 58.100 0.018 0.000 1.228 161 Y CB 0.138 38.555 38.460 -0.072 0.000 0.985 161 Y HN 0.459 nan 8.280 nan 0.000 0.542 162 E N -0.017 120.272 120.200 0.150 0.000 2.076 162 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 162 E C 1.846 178.515 176.600 0.115 0.000 0.979 162 E CA 1.216 57.688 56.400 0.119 0.000 0.807 162 E CB -0.335 29.414 29.700 0.082 0.000 0.761 162 E HN 0.195 nan 8.360 nan 0.000 0.454 163 Q N -0.260 119.571 119.800 0.052 0.000 2.369 163 Q HA 0.125 4.465 4.340 -0.000 0.000 0.206 163 Q C 1.913 177.902 176.000 -0.018 0.000 0.963 163 Q CA 1.148 56.986 55.803 0.059 0.000 0.894 163 Q CB 0.165 28.947 28.738 0.073 0.000 0.965 163 Q HN 0.494 nan 8.270 nan 0.000 0.475 164 A N 0.200 122.884 122.820 -0.227 0.000 1.930 164 A HA 0.084 4.404 4.320 -0.000 0.000 0.215 164 A C 2.197 179.855 177.584 0.124 0.000 1.176 164 A CA 1.298 53.105 52.037 -0.383 0.000 0.632 164 A CB -0.292 18.624 19.000 -0.140 0.000 0.819 164 A HN 0.319 nan 8.150 nan 0.000 0.445 165 A N -1.043 121.926 122.820 0.249 0.000 1.897 165 A HA 0.065 4.385 4.320 -0.000 0.000 0.215 165 A C 2.004 179.537 177.584 -0.085 0.000 1.181 165 A CA 1.382 53.515 52.037 0.160 0.000 0.620 165 A CB -0.713 18.440 19.000 0.255 0.000 0.821 165 A HN 0.587 nan 8.150 nan 0.000 0.443 166 F N 1.550 121.459 119.950 -0.068 0.000 2.069 166 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 166 F C 1.838 177.600 175.800 -0.063 0.000 1.113 166 F CA 2.278 60.237 58.000 -0.069 0.000 1.214 166 F CB -0.227 38.761 39.000 -0.021 0.000 0.978 166 F HN 0.249 nan 8.300 nan 0.000 0.474 167 D N 0.548 121.111 120.400 0.271 0.000 2.123 167 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 167 D C 2.395 178.710 176.300 0.025 0.000 0.992 167 D CA 1.492 55.618 54.000 0.210 0.000 0.833 167 D CB -0.817 40.181 40.800 0.329 0.000 0.954 167 D HN 0.409 nan 8.370 nan 0.000 0.455 168 A N 0.807 123.571 122.820 -0.093 0.000 1.851 168 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 168 A C 2.588 180.024 177.584 -0.248 0.000 1.195 168 A CA 1.746 53.664 52.037 -0.198 0.000 0.622 168 A CB -0.906 17.814 19.000 -0.465 0.000 0.831 168 A HN 0.158 nan 8.150 nan 0.000 0.444 169 V N -0.056 119.597 119.914 -0.434 0.000 2.407 169 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 169 V C 2.724 178.683 176.094 -0.224 0.000 1.055 169 V CA 2.318 64.444 62.300 -0.291 0.000 1.049 169 V CB -0.832 30.809 31.823 -0.303 0.000 0.662 169 V HN 0.709 nan 8.190 nan 0.000 0.455 170 Q N 1.258 120.868 119.800 -0.316 0.000 2.119 170 Q HA -0.168 4.172 4.340 -0.000 0.000 0.201 170 Q C 2.381 178.344 176.000 -0.062 0.000 0.972 170 Q CA 2.181 57.828 55.803 -0.259 0.000 0.847 170 Q CB -0.543 28.019 28.738 -0.293 0.000 0.903 170 Q HN 0.773 nan 8.270 nan 0.000 0.433 171 S N -0.879 114.832 115.700 0.018 0.000 2.402 171 S HA -0.080 4.390 4.470 -0.000 0.000 0.229 171 S C 1.905 176.567 174.600 0.103 0.000 1.021 171 S CA 0.901 59.158 58.200 0.095 0.000 0.974 171 S CB -0.426 62.925 63.200 0.251 0.000 0.800 171 S HN 0.461 nan 8.310 nan 0.000 0.484 172 L N 0.539 121.826 121.223 0.107 0.000 2.109 172 L HA 0.080 4.420 4.340 -0.000 0.000 0.207 172 L C 2.469 179.455 176.870 0.193 0.000 1.086 172 L CA 1.067 56.022 54.840 0.191 0.000 0.760 172 L CB -0.469 41.664 42.059 0.122 0.000 0.910 172 L HN 0.341 nan 8.230 nan 0.000 0.437 173 I N -0.375 120.239 120.570 0.073 0.000 2.353 173 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 173 I C 1.859 177.986 176.117 0.017 0.000 1.119 173 I CA 0.923 62.247 61.300 0.039 0.000 1.417 173 I CB -0.403 37.579 38.000 -0.031 0.000 1.078 173 I HN 0.226 nan 8.210 nan 0.000 0.421 174 D N 0.247 120.654 120.400 0.011 0.000 2.219 174 D HA -0.155 4.485 4.640 -0.000 0.000 0.205 174 D C 2.205 178.497 176.300 -0.014 0.000 0.970 174 D CA 1.122 55.120 54.000 -0.004 0.000 0.851 174 D CB -0.194 40.603 40.800 -0.005 0.000 0.943 174 D HN 0.140 nan 8.370 nan 0.000 0.488 175 S N -1.009 114.695 115.700 0.008 0.000 2.515 175 S HA 0.125 4.595 4.470 -0.000 0.000 0.231 175 S C 1.467 175.991 174.600 -0.127 0.000 0.987 175 S CA 1.119 59.306 58.200 -0.022 0.000 0.936 175 S CB -0.092 63.156 63.200 0.080 0.000 0.766 175 S HN 0.434 nan 8.310 nan 0.000 0.528 176 G N 0.485 109.220 108.800 -0.108 0.000 2.138 176 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.193 176 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.193 176 G C -0.196 174.585 174.900 -0.198 0.000 0.998 176 G CA -0.257 44.753 45.100 -0.150 0.000 0.668 176 G HN 0.585 nan 8.290 nan 0.000 0.516 177 H N 0.149 119.232 119.070 0.023 0.000 2.525 177 H HA 0.426 4.982 4.556 -0.000 0.000 0.339 177 H C 1.115 176.467 175.328 0.039 0.000 1.109 177 H CA 0.789 56.860 56.048 0.039 0.000 1.352 177 H CB 1.911 31.705 29.762 0.054 0.000 1.461 177 H HN 0.430 nan 8.280 nan 0.000 0.533 178 K N 2.175 122.683 120.400 0.180 0.000 2.380 178 K HA 0.053 4.373 4.320 -0.000 0.000 0.200 178 K C -0.351 176.352 176.600 0.171 0.000 1.201 178 K CA 0.026 56.386 56.287 0.123 0.000 0.916 178 K CB 0.654 33.201 32.500 0.079 0.000 1.187 178 K HN 0.290 nan 8.250 nan 0.000 0.498 179 N N 2.085 120.926 118.700 0.235 0.000 2.767 179 N HA 0.223 4.963 4.740 -0.000 0.000 0.238 179 N C -1.312 174.401 175.510 0.338 0.000 1.083 179 N CA -0.063 53.219 53.050 0.387 0.000 0.964 179 N CB 0.859 39.582 38.487 0.393 0.000 1.252 179 N HN 0.169 nan 8.380 nan 0.000 0.512 180 I N 1.422 122.209 120.570 0.362 0.000 2.328 180 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 180 I C 0.720 177.071 176.117 0.390 0.000 1.012 180 I CA -0.468 60.987 61.300 0.260 0.000 1.195 180 I CB 1.316 39.474 38.000 0.263 0.000 1.350 180 I HN 0.265 nan 8.210 nan 0.000 0.464 181 A N 6.101 128.923 122.820 0.003 0.000 2.240 181 A HA 0.809 5.129 4.320 -0.000 0.000 0.292 181 A C -0.914 176.679 177.584 0.014 0.000 1.121 181 A CA -0.263 51.724 52.037 -0.083 0.000 0.851 181 A CB 0.702 19.429 19.000 -0.456 0.000 1.167 181 A HN 0.619 nan 8.150 nan 0.000 0.503 182 F N -0.296 119.460 119.950 -0.323 0.000 2.630 182 F HA 0.515 5.042 4.527 -0.000 0.000 0.325 182 F C -1.453 174.145 175.800 -0.337 0.000 1.184 182 F CA -0.575 57.159 58.000 -0.444 0.000 1.011 182 F CB 1.427 39.811 39.000 -1.026 0.000 1.268 182 F HN 0.329 nan 8.300 nan 0.000 0.480 183 V N 5.551 124.892 119.914 -0.956 0.000 2.350 183 V HA 0.499 4.619 4.120 -0.000 0.000 0.276 183 V C -0.097 175.221 176.094 -1.292 0.000 1.028 183 V CA -0.209 61.568 62.300 -0.871 0.000 0.860 183 V CB 1.136 32.633 31.823 -0.543 0.000 0.990 183 V HN 0.839 nan 8.190 nan 0.000 0.453 184 S N 3.911 118.966 115.700 -1.074 0.000 2.664 184 S HA 0.828 5.298 4.470 -0.000 0.000 0.304 184 S C 0.429 174.673 174.600 -0.593 0.000 1.099 184 S CA 0.096 57.802 58.200 -0.824 0.000 1.003 184 S CB 1.749 64.727 63.200 -0.369 0.000 1.092 184 S HN 0.890 nan 8.310 nan 0.000 0.525 185 G N 0.527 108.950 108.800 -0.628 0.000 2.508 185 G HA2 0.385 4.345 3.960 -0.000 0.000 0.278 185 G HA3 0.385 4.345 3.960 -0.000 0.000 0.278 185 G C -0.510 174.049 174.900 -0.568 0.000 1.389 185 G CA -0.501 43.931 45.100 -1.112 0.000 1.050 185 G HN 0.755 nan 8.290 nan 0.000 0.522 186 T N 1.037 115.318 114.554 -0.455 0.000 2.822 186 T HA -0.019 4.331 4.350 -0.000 0.000 0.288 186 T C 1.706 176.382 174.700 -0.040 0.000 0.991 186 T CA 0.144 62.167 62.100 -0.127 0.000 1.176 186 T CB 0.415 69.295 68.868 0.019 0.000 0.951 186 T HN 0.299 nan 8.240 nan 0.000 0.526 187 L N 2.827 124.044 121.223 -0.011 0.000 2.456 187 L HA -0.069 4.271 4.340 -0.000 0.000 0.224 187 L C 2.344 179.313 176.870 0.166 0.000 1.148 187 L CA 1.151 56.032 54.840 0.069 0.000 0.825 187 L CB -0.318 41.781 42.059 0.067 0.000 0.937 187 L HN 0.751 nan 8.230 nan 0.000 0.450 188 E N -0.031 120.248 120.200 0.131 0.000 2.418 188 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 188 E C 0.154 176.894 176.600 0.233 0.000 1.026 188 E CA 0.243 56.757 56.400 0.189 0.000 0.862 188 E CB 0.104 29.861 29.700 0.094 0.000 0.799 188 E HN 0.577 nan 8.360 nan 0.000 0.518 189 E N 0.733 120.980 120.200 0.078 0.000 2.313 189 E HA 0.058 4.408 4.350 -0.000 0.000 0.272 189 E C -1.964 174.328 176.600 -0.514 0.000 1.038 189 E CA -1.988 54.356 56.400 -0.094 0.000 0.863 189 E CB 1.028 30.692 29.700 -0.061 0.000 1.060 189 E HN -0.140 nan 8.360 nan 0.000 0.402 190 P HA -0.149 nan 4.420 nan 0.000 0.218 190 P C 1.265 178.275 177.300 -0.484 0.000 1.149 190 P CA 0.615 63.278 63.100 -0.729 0.000 0.817 190 P CB 0.153 31.698 31.700 -0.257 0.000 0.785 191 I N -0.530 119.821 120.570 -0.366 0.000 2.236 191 I HA -0.309 3.861 4.170 -0.000 0.000 0.249 191 I C 1.457 177.385 176.117 -0.316 0.000 1.102 191 I CA 1.977 63.034 61.300 -0.405 0.000 1.365 191 I CB -0.620 37.124 38.000 -0.427 0.000 1.051 191 I HN -0.064 nan 8.210 nan 0.000 0.420 192 N N -1.702 116.854 118.700 -0.241 0.000 2.418 192 N HA -0.100 4.640 4.740 -0.000 0.000 0.199 192 N C 1.805 177.299 175.510 -0.027 0.000 1.044 192 N CA 0.911 53.906 53.050 -0.091 0.000 0.943 192 N CB -0.365 38.107 38.487 -0.025 0.000 1.154 192 N HN 0.521 nan 8.380 nan 0.000 0.467 193 H N 0.194 119.273 119.070 0.015 0.000 2.421 193 H HA 0.185 4.741 4.556 -0.000 0.000 0.298 193 H C 1.394 176.730 175.328 0.013 0.000 1.087 193 H CA 1.598 57.658 56.048 0.020 0.000 1.330 193 H CB -0.315 29.456 29.762 0.015 0.000 1.388 193 H HN 0.244 nan 8.280 nan 0.000 0.526 194 A N -0.202 122.658 122.820 0.067 0.000 2.115 194 A HA 0.209 4.529 4.320 -0.000 0.000 0.211 194 A C 1.778 179.390 177.584 0.046 0.000 1.169 194 A CA 0.281 52.403 52.037 0.143 0.000 0.787 194 A CB 0.324 19.374 19.000 0.084 0.000 0.858 194 A HN 0.233 nan 8.150 nan 0.000 0.474 195 K N -0.474 119.919 120.400 -0.011 0.000 2.431 195 K HA 0.236 4.556 4.320 -0.000 0.000 0.213 195 K C 1.529 178.153 176.600 0.040 0.000 1.258 195 K CA 0.675 56.979 56.287 0.029 0.000 0.845 195 K CB -0.466 32.061 32.500 0.044 0.000 1.498 195 K HN 0.233 nan 8.250 nan 0.000 0.451 196 K N 1.304 121.704 120.400 -0.001 0.000 2.001 196 K HA -0.037 4.283 4.320 -0.000 0.000 0.208 196 K C 2.127 178.703 176.600 -0.040 0.000 1.048 196 K CA 1.349 57.664 56.287 0.047 0.000 0.932 196 K CB -0.232 32.303 32.500 0.059 0.000 0.715 196 K HN -0.148 nan 8.250 nan 0.000 0.437 197 V N 1.749 121.624 119.914 -0.065 0.000 2.252 197 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 197 V C 2.243 178.308 176.094 -0.048 0.000 1.056 197 V CA 1.866 64.063 62.300 -0.171 0.000 1.022 197 V CB -0.436 31.401 31.823 0.024 0.000 0.641 197 V HN 0.231 nan 8.190 nan 0.000 0.445 198 K N 0.939 121.351 120.400 0.021 0.000 2.147 198 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 198 K C 2.046 178.680 176.600 0.057 0.000 1.049 198 K CA 1.396 57.707 56.287 0.041 0.000 0.936 198 K CB -1.083 31.450 32.500 0.054 0.000 0.722 198 K HN 0.458 nan 8.250 nan 0.000 0.446 199 G N -0.525 108.323 108.800 0.079 0.000 2.418 199 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 199 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 199 G C 1.593 176.548 174.900 0.091 0.000 1.158 199 G CA 1.057 46.246 45.100 0.148 0.000 0.771 199 G HN 0.485 nan 8.290 nan 0.000 0.545 200 Y N 1.397 121.609 120.300 -0.146 0.000 2.114 200 Y HA -0.089 4.461 4.550 -0.000 0.000 0.284 200 Y C 2.851 178.660 175.900 -0.151 0.000 1.143 200 Y CA 2.297 60.258 58.100 -0.231 0.000 1.135 200 Y CB -0.176 38.028 38.460 -0.426 0.000 0.980 200 Y HN 0.103 nan 8.280 nan 0.000 0.499 201 K N 0.124 120.346 120.400 -0.298 0.000 2.009 201 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 201 K C 2.400 178.871 176.600 -0.215 0.000 1.049 201 K CA 1.857 57.945 56.287 -0.333 0.000 0.929 201 K CB -0.322 32.121 32.500 -0.095 0.000 0.714 201 K HN 0.293 nan 8.250 nan 0.000 0.440 202 R N 0.449 120.919 120.500 -0.051 0.000 2.120 202 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 202 R C 2.175 178.536 176.300 0.102 0.000 1.123 202 R CA 1.250 57.398 56.100 0.079 0.000 0.975 202 R CB -0.145 30.277 30.300 0.203 0.000 0.866 202 R HN 0.220 nan 8.270 nan 0.000 0.446 203 A N 0.888 123.611 122.820 -0.162 0.000 1.898 203 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 203 A C 2.124 179.510 177.584 -0.331 0.000 1.181 203 A CA 0.965 52.623 52.037 -0.632 0.000 0.620 203 A CB -0.431 17.992 19.000 -0.961 0.000 0.819 203 A HN 0.276 nan 8.150 nan 0.000 0.442 204 L N -0.851 120.181 121.223 -0.319 0.000 1.961 204 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 204 L C 2.853 179.639 176.870 -0.141 0.000 1.072 204 L CA 1.932 56.627 54.840 -0.241 0.000 0.749 204 L CB -1.209 40.650 42.059 -0.333 0.000 0.889 204 L HN 0.366 nan 8.230 nan 0.000 0.432 205 T N -0.542 113.937 114.554 -0.124 0.000 2.564 205 T HA -0.334 4.016 4.350 -0.000 0.000 0.264 205 T C 1.675 176.361 174.700 -0.024 0.000 1.100 205 T CA 2.014 64.078 62.100 -0.060 0.000 1.171 205 T CB -0.457 68.391 68.868 -0.034 0.000 0.863 205 T HN 0.366 nan 8.240 nan 0.000 0.430 206 E N 0.473 120.683 120.200 0.016 0.000 2.273 206 E HA -0.100 4.250 4.350 -0.000 0.000 0.198 206 E C 2.042 178.655 176.600 0.021 0.000 1.002 206 E CA 1.076 57.509 56.400 0.054 0.000 0.828 206 E CB -0.081 29.723 29.700 0.173 0.000 0.747 206 E HN 0.354 nan 8.360 nan 0.000 0.491 207 S N -1.394 114.293 115.700 -0.021 0.000 2.556 207 S HA 0.168 4.638 4.470 -0.000 0.000 0.216 207 S C 1.179 175.767 174.600 -0.020 0.000 0.970 207 S CA 0.457 58.644 58.200 -0.022 0.000 0.912 207 S CB 1.100 64.273 63.200 -0.046 0.000 0.790 207 S HN 0.499 nan 8.310 nan 0.000 0.504 208 G N 1.248 110.035 108.800 -0.023 0.000 2.175 208 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 208 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 208 G C 0.065 174.947 174.900 -0.030 0.000 0.982 208 G CA -0.129 44.958 45.100 -0.021 0.000 0.641 208 G HN 0.437 nan 8.290 nan 0.000 0.527 209 L N 1.569 122.767 121.223 -0.041 0.000 2.453 209 L HA 0.470 4.810 4.340 -0.000 0.000 0.261 209 L C -1.429 175.403 176.870 -0.064 0.000 1.179 209 L CA -1.882 52.931 54.840 -0.046 0.000 0.813 209 L CB 0.581 42.612 42.059 -0.047 0.000 1.110 209 L HN 0.003 nan 8.230 nan 0.000 0.466 210 P HA 0.255 nan 4.420 nan 0.000 0.280 210 P C -1.222 176.015 177.300 -0.106 0.000 1.272 210 P CA -0.455 62.596 63.100 -0.081 0.000 0.819 210 P CB 1.104 32.754 31.700 -0.083 0.000 1.122 211 V N 1.725 121.581 119.914 -0.096 0.000 2.305 211 V HA 0.285 4.405 4.120 -0.000 0.000 0.275 211 V C 0.416 176.476 176.094 -0.057 0.000 1.020 211 V CA -0.662 61.586 62.300 -0.087 0.000 0.811 211 V CB 0.309 32.080 31.823 -0.086 0.000 1.031 211 V HN 0.525 nan 8.190 nan 0.000 0.439 212 R N 2.134 122.579 120.500 -0.092 0.000 2.410 212 R HA 0.422 4.762 4.340 -0.000 0.000 0.288 212 R C -0.296 176.019 176.300 0.025 0.000 1.051 212 R CA -0.568 55.472 56.100 -0.100 0.000 1.021 212 R CB 1.463 31.588 30.300 -0.292 0.000 1.032 212 R HN 0.452 nan 8.270 nan 0.000 0.481 213 D N 1.430 121.852 120.400 0.037 0.000 2.224 213 D HA -0.137 4.503 4.640 -0.000 0.000 0.205 213 D C 1.621 177.994 176.300 0.121 0.000 0.965 213 D CA 1.676 55.728 54.000 0.085 0.000 0.852 213 D CB 0.093 40.924 40.800 0.053 0.000 0.947 213 D HN 0.685 nan 8.370 nan 0.000 0.494 214 S N 0.081 115.849 115.700 0.114 0.000 2.423 214 S HA -0.181 4.289 4.470 -0.000 0.000 0.231 214 S C 1.755 176.542 174.600 0.312 0.000 1.014 214 S CA 0.427 58.727 58.200 0.167 0.000 0.965 214 S CB -0.542 62.745 63.200 0.146 0.000 0.785 214 S HN 0.150 nan 8.310 nan 0.000 0.495 215 Y N 1.114 121.470 120.300 0.092 0.000 2.578 215 Y HA 0.434 4.984 4.550 0.000 0.000 0.297 215 Y C 0.175 176.147 175.900 0.120 0.000 1.176 215 Y CA -1.375 56.797 58.100 0.120 0.000 1.315 215 Y CB -0.453 38.125 38.460 0.197 0.000 1.031 215 Y HN 0.252 nan 8.280 nan 0.000 0.524 216 I N -0.088 120.636 120.570 0.257 0.000 2.428 216 I HA 0.182 4.352 4.170 -0.000 0.000 0.279 216 I C -0.534 175.631 176.117 0.080 0.000 1.040 216 I CA -0.602 60.818 61.300 0.201 0.000 1.171 216 I CB 1.411 39.566 38.000 0.258 0.000 1.312 216 I HN -0.305 nan 8.210 nan 0.000 0.470 217 V N 6.113 126.007 119.914 -0.033 0.000 2.435 217 V HA 0.458 4.578 4.120 -0.000 0.000 0.290 217 V C 0.025 176.019 176.094 -0.166 0.000 1.030 217 V CA -0.343 61.907 62.300 -0.084 0.000 0.881 217 V CB 1.770 33.532 31.823 -0.101 0.000 0.983 217 V HN 0.739 nan 8.190 nan 0.000 0.445 218 E N 4.295 124.416 120.200 -0.131 0.000 2.259 218 E HA 0.556 4.906 4.350 -0.000 0.000 0.281 218 E C 0.165 176.639 176.600 -0.211 0.000 1.037 218 E CA 0.153 56.451 56.400 -0.170 0.000 0.854 218 E CB 1.142 30.779 29.700 -0.105 0.000 1.051 218 E HN 0.971 nan 8.360 nan 0.000 0.409 219 G N 2.110 110.728 108.800 -0.303 0.000 2.597 219 G HA2 0.188 4.148 3.960 -0.000 0.000 0.317 219 G HA3 0.188 4.148 3.960 -0.000 0.000 0.317 219 G C -0.327 174.360 174.900 -0.355 0.000 1.230 219 G CA -0.542 44.372 45.100 -0.310 0.000 0.996 219 G HN 0.680 nan 8.290 nan 0.000 0.490 220 D N -2.194 118.042 120.400 -0.273 0.000 2.538 220 D HA 0.096 4.736 4.640 -0.000 0.000 0.231 220 D C 0.156 176.406 176.300 -0.083 0.000 1.229 220 D CA -0.802 53.082 54.000 -0.193 0.000 0.828 220 D CB -0.155 40.613 40.800 -0.053 0.000 1.035 220 D HN 0.399 nan 8.370 nan 0.000 0.495 221 Y N -1.070 119.183 120.300 -0.078 0.000 4.779 221 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 221 Y C 0.617 176.498 175.900 -0.031 0.000 0.973 221 Y CA 0.929 58.990 58.100 -0.066 0.000 1.792 221 Y CB -2.363 36.072 38.460 -0.042 0.000 1.120 221 Y HN 0.045 nan 8.280 nan 0.000 0.450 222 T N 0.865 115.467 114.554 0.079 0.000 2.919 222 T HA 0.108 4.458 4.350 -0.000 0.000 0.302 222 T C 0.952 175.700 174.700 0.080 0.000 1.031 222 T CA 0.223 62.376 62.100 0.088 0.000 1.127 222 T CB 0.884 69.788 68.868 0.061 0.000 0.952 222 T HN 0.319 nan 8.240 nan 0.000 0.540 223 Y N 2.601 122.898 120.300 -0.005 0.000 2.165 223 Y HA -0.231 4.319 4.550 0.000 0.000 0.286 223 Y C 1.884 177.770 175.900 -0.023 0.000 1.155 223 Y CA 1.855 59.945 58.100 -0.017 0.000 1.164 223 Y CB -0.248 38.215 38.460 0.004 0.000 0.978 223 Y HN 0.634 nan 8.280 nan 0.000 0.513 224 D N -0.261 120.203 120.400 0.107 0.000 2.158 224 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 224 D C 2.473 178.708 176.300 -0.109 0.000 0.995 224 D CA 1.839 55.833 54.000 -0.010 0.000 0.846 224 D CB -0.485 40.352 40.800 0.061 0.000 0.941 224 D HN 0.537 nan 8.370 nan 0.000 0.456 225 S N -0.686 114.955 115.700 -0.097 0.000 2.428 225 S HA -0.008 4.462 4.470 -0.000 0.000 0.230 225 S C 2.192 176.679 174.600 -0.188 0.000 1.014 225 S CA 1.032 59.154 58.200 -0.129 0.000 0.957 225 S CB -0.510 62.612 63.200 -0.129 0.000 0.784 225 S HN 0.243 nan 8.310 nan 0.000 0.499 226 G N 2.129 110.788 108.800 -0.234 0.000 2.418 226 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.217 226 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.217 226 G C 1.402 176.135 174.900 -0.279 0.000 1.158 226 G CA 0.926 45.857 45.100 -0.281 0.000 0.771 226 G HN 0.548 nan 8.290 nan 0.000 0.545 227 I N 0.495 120.874 120.570 -0.317 0.000 2.142 227 I HA -0.161 4.009 4.170 -0.000 0.000 0.240 227 I C 2.734 178.758 176.117 -0.156 0.000 1.078 227 I CA 1.348 62.505 61.300 -0.238 0.000 1.343 227 I CB -0.346 37.518 38.000 -0.226 0.000 1.046 227 I HN 0.242 nan 8.210 nan 0.000 0.405 228 E N 0.747 120.865 120.200 -0.136 0.000 2.267 228 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 228 E C 2.205 178.737 176.600 -0.112 0.000 0.998 228 E CA 1.103 57.441 56.400 -0.103 0.000 0.830 228 E CB -0.097 29.550 29.700 -0.088 0.000 0.751 228 E HN 0.530 nan 8.360 nan 0.000 0.491 229 A N 0.767 123.499 122.820 -0.146 0.000 1.897 229 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 229 A C 2.469 179.968 177.584 -0.141 0.000 1.181 229 A CA 1.083 53.026 52.037 -0.155 0.000 0.620 229 A CB -0.383 18.492 19.000 -0.208 0.000 0.821 229 A HN 0.160 nan 8.150 nan 0.000 0.443 230 V N -0.613 119.216 119.914 -0.143 0.000 2.453 230 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 230 V C 2.270 178.309 176.094 -0.091 0.000 1.048 230 V CA 1.967 64.193 62.300 -0.123 0.000 1.049 230 V CB -1.113 30.640 31.823 -0.116 0.000 0.672 230 V HN 0.679 nan 8.190 nan 0.000 0.457 231 E N 0.702 120.852 120.200 -0.083 0.000 2.033 231 E HA -0.290 4.060 4.350 -0.000 0.000 0.199 231 E C 2.337 178.906 176.600 -0.051 0.000 1.011 231 E CA 1.670 58.035 56.400 -0.059 0.000 0.815 231 E CB -0.058 29.608 29.700 -0.057 0.000 0.755 231 E HN 0.389 nan 8.360 nan 0.000 0.451 232 K N 0.425 120.791 120.400 -0.056 0.000 1.991 232 K HA -0.168 4.152 4.320 -0.000 0.000 0.212 232 K C 2.358 178.937 176.600 -0.035 0.000 1.049 232 K CA 1.252 57.515 56.287 -0.040 0.000 0.932 232 K CB -0.823 31.651 32.500 -0.045 0.000 0.717 232 K HN 0.260 nan 8.250 nan 0.000 0.441 233 L N 0.886 122.071 121.223 -0.063 0.000 2.043 233 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 233 L C 2.271 179.106 176.870 -0.058 0.000 1.075 233 L CA 1.065 55.856 54.840 -0.081 0.000 0.752 233 L CB -0.480 41.487 42.059 -0.154 0.000 0.891 233 L HN 0.142 nan 8.230 nan 0.000 0.432 234 L N -0.569 120.623 121.223 -0.053 0.000 2.622 234 L HA -0.115 4.225 4.340 -0.000 0.000 0.233 234 L C 1.855 178.720 176.870 -0.008 0.000 1.156 234 L CA 0.618 55.439 54.840 -0.032 0.000 0.866 234 L CB -0.351 41.688 42.059 -0.033 0.000 0.980 234 L HN 0.362 nan 8.230 nan 0.000 0.448 235 E N -0.795 119.404 120.200 -0.002 0.000 2.431 235 E HA 0.015 4.365 4.350 -0.000 0.000 0.200 235 E C 0.336 176.954 176.600 0.031 0.000 0.995 235 E CA -0.222 56.184 56.400 0.011 0.000 0.915 235 E CB 0.501 30.204 29.700 0.005 0.000 0.930 235 E HN 0.269 nan 8.360 nan 0.000 0.496 236 E N 1.394 121.625 120.200 0.051 0.000 2.418 236 E HA -0.073 4.277 4.350 -0.000 0.000 0.261 236 E C 0.416 177.067 176.600 0.086 0.000 1.070 236 E CA 0.171 56.627 56.400 0.092 0.000 0.931 236 E CB 0.510 30.317 29.700 0.179 0.000 0.954 236 E HN -0.051 nan 8.360 nan 0.000 0.439 237 D N 1.273 121.720 120.400 0.080 0.000 2.104 237 D HA -0.124 4.516 4.640 -0.000 0.000 0.194 237 D C -0.085 176.263 176.300 0.079 0.000 0.994 237 D CA 1.266 55.304 54.000 0.062 0.000 0.830 237 D CB 0.210 41.036 40.800 0.044 0.000 0.959 237 D HN 0.288 nan 8.370 nan 0.000 0.452 238 E N 1.689 121.960 120.200 0.118 0.000 2.035 238 E HA 0.092 4.442 4.350 -0.000 0.000 0.271 238 E C -0.305 176.430 176.600 0.226 0.000 0.953 238 E CA -0.345 56.144 56.400 0.150 0.000 0.777 238 E CB 0.809 30.592 29.700 0.137 0.000 1.104 238 E HN 0.080 nan 8.360 nan 0.000 0.408 239 K N 4.141 124.622 120.400 0.135 0.000 2.368 239 K HA 0.248 4.568 4.320 -0.000 0.000 0.282 239 K C -2.084 174.557 176.600 0.067 0.000 1.035 239 K CA -1.772 54.562 56.287 0.078 0.000 0.973 239 K CB 0.252 32.775 32.500 0.039 0.000 0.957 239 K HN 0.269 nan 8.250 nan 0.000 0.474 240 P HA 0.039 nan 4.420 nan 0.000 0.272 240 P C 0.331 177.608 177.300 -0.038 0.000 1.230 240 P CA -0.061 62.956 63.100 -0.138 0.000 0.788 240 P CB 0.518 31.928 31.700 -0.483 0.000 0.949 241 T N -2.678 111.886 114.554 0.016 0.000 3.001 241 T HA 0.501 4.851 4.350 -0.000 0.000 0.251 241 T C 0.577 175.197 174.700 -0.134 0.000 1.040 241 T CA -0.086 62.042 62.100 0.048 0.000 0.985 241 T CB 0.175 69.189 68.868 0.243 0.000 1.011 241 T HN 0.620 nan 8.240 nan 0.000 0.509 242 A N 0.919 123.598 122.820 -0.234 0.000 2.486 242 A HA 0.781 5.101 4.320 -0.000 0.000 0.300 242 A C -1.309 176.195 177.584 -0.135 0.000 1.048 242 A CA -0.897 50.952 52.037 -0.313 0.000 0.696 242 A CB 1.273 19.881 19.000 -0.654 0.000 1.278 242 A HN 0.401 nan 8.150 nan 0.000 0.405 243 I N 1.561 122.081 120.570 -0.083 0.000 2.509 243 I HA 0.418 4.588 4.170 -0.000 0.000 0.293 243 I C -1.294 174.865 176.117 0.069 0.000 1.020 243 I CA -0.497 60.775 61.300 -0.046 0.000 1.088 243 I CB 2.093 40.019 38.000 -0.124 0.000 1.267 243 I HN 0.678 nan 8.210 nan 0.000 0.430 244 F N 7.670 127.602 119.950 -0.030 0.000 2.375 244 F HA 0.555 5.082 4.527 -0.000 0.000 0.361 244 F C -0.782 174.993 175.800 -0.043 0.000 1.117 244 F CA -0.790 57.240 58.000 0.051 0.000 1.037 244 F CB 0.944 40.066 39.000 0.204 0.000 1.192 244 F HN 0.025 nan 8.300 nan 0.000 0.452 245 V N 6.320 125.855 119.914 -0.632 0.000 2.439 245 V HA 0.325 4.445 4.120 -0.000 0.000 0.282 245 V C 1.156 176.754 176.094 -0.827 0.000 1.039 245 V CA -0.014 61.861 62.300 -0.708 0.000 0.913 245 V CB 1.205 32.788 31.823 -0.399 0.000 0.983 245 V HN 0.944 nan 8.190 nan 0.000 0.460 246 G N 2.952 111.287 108.800 -0.775 0.000 2.776 246 G HA2 0.100 4.060 3.960 -0.000 0.000 0.209 246 G HA3 0.100 4.060 3.960 -0.000 0.000 0.209 246 G C 0.544 175.311 174.900 -0.221 0.000 1.145 246 G CA 0.494 45.302 45.100 -0.487 0.000 0.791 246 G HN 0.618 nan 8.290 nan 0.000 0.530 247 T N -0.499 113.954 114.554 -0.168 0.000 3.105 247 T HA 0.255 4.605 4.350 -0.000 0.000 0.321 247 T C -0.011 174.669 174.700 -0.033 0.000 1.135 247 T CA -0.640 61.441 62.100 -0.031 0.000 1.053 247 T CB 1.858 70.762 68.868 0.061 0.000 1.133 247 T HN -0.091 nan 8.240 nan 0.000 0.463 248 D N 1.602 122.010 120.400 0.014 0.000 2.177 248 D HA -0.166 4.474 4.640 -0.000 0.000 0.189 248 D C 1.840 178.142 176.300 0.003 0.000 1.002 248 D CA 1.811 55.815 54.000 0.006 0.000 0.845 248 D CB 0.073 40.893 40.800 0.033 0.000 0.960 248 D HN 0.814 nan 8.370 nan 0.000 0.447 249 E N -0.404 119.818 120.200 0.037 0.000 2.114 249 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 249 E C 2.135 178.771 176.600 0.059 0.000 1.008 249 E CA 1.267 57.711 56.400 0.073 0.000 0.810 249 E CB -0.098 29.660 29.700 0.097 0.000 0.739 249 E HN 0.284 nan 8.360 nan 0.000 0.456 250 M N -0.369 119.221 119.600 -0.018 0.000 2.254 250 M HA -0.061 4.419 4.480 -0.000 0.000 0.265 250 M C 2.368 178.569 176.300 -0.165 0.000 1.066 250 M CA 1.081 56.314 55.300 -0.112 0.000 1.123 250 M CB 0.002 32.492 32.600 -0.183 0.000 1.388 250 M HN 0.227 nan 8.290 nan 0.000 0.425 251 A N 0.352 123.088 122.820 -0.140 0.000 1.972 251 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 251 A C 1.934 179.425 177.584 -0.155 0.000 1.169 251 A CA 1.368 53.313 52.037 -0.152 0.000 0.635 251 A CB -0.604 18.326 19.000 -0.117 0.000 0.810 251 A HN 0.362 nan 8.150 nan 0.000 0.446 252 L N -0.384 120.771 121.223 -0.112 0.000 2.201 252 L HA -0.019 4.321 4.340 -0.000 0.000 0.212 252 L C 2.628 179.323 176.870 -0.293 0.000 1.105 252 L CA 1.660 56.403 54.840 -0.161 0.000 0.775 252 L CB -0.791 41.284 42.059 0.027 0.000 0.913 252 L HN 0.397 nan 8.230 nan 0.000 0.440 253 G N -1.598 106.983 108.800 -0.364 0.000 2.430 253 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.216 253 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.216 253 G C 1.586 176.250 174.900 -0.393 0.000 1.146 253 G CA 0.751 45.410 45.100 -0.735 0.000 0.793 253 G HN 0.225 nan 8.290 nan 0.000 0.537 254 V N 1.627 121.373 119.914 -0.280 0.000 2.323 254 V HA -0.093 4.027 4.120 -0.000 0.000 0.244 254 V C 2.780 178.785 176.094 -0.149 0.000 1.041 254 V CA 0.927 63.104 62.300 -0.204 0.000 1.025 254 V CB -0.303 31.403 31.823 -0.195 0.000 0.656 254 V HN 0.246 nan 8.190 nan 0.000 0.451 255 I N 0.315 120.790 120.570 -0.159 0.000 2.091 255 I HA -0.318 3.852 4.170 -0.000 0.000 0.239 255 I C 2.419 178.539 176.117 0.005 0.000 1.061 255 I CA 2.284 63.526 61.300 -0.097 0.000 1.317 255 I CB -1.604 36.306 38.000 -0.150 0.000 1.031 255 I HN 0.471 nan 8.210 nan 0.000 0.401 256 H N 0.018 119.065 119.070 -0.038 0.000 2.387 256 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 256 H C 2.333 177.627 175.328 -0.057 0.000 1.090 256 H CA 0.724 56.761 56.048 -0.018 0.000 1.332 256 H CB -0.212 29.579 29.762 0.048 0.000 1.386 256 H HN 0.440 nan 8.280 nan 0.000 0.516 257 G N 0.680 109.482 108.800 0.004 0.000 2.421 257 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 257 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 257 G C 1.920 176.807 174.900 -0.021 0.000 1.171 257 G CA 0.795 45.870 45.100 -0.042 0.000 0.775 257 G HN 0.470 nan 8.290 nan 0.000 0.543 258 A N 0.766 123.572 122.820 -0.024 0.000 1.841 258 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 258 A C 2.351 179.940 177.584 0.007 0.000 1.199 258 A CA 2.196 54.223 52.037 -0.016 0.000 0.621 258 A CB -0.760 18.228 19.000 -0.020 0.000 0.835 258 A HN 0.448 nan 8.150 nan 0.000 0.445 259 Q N -0.530 119.290 119.800 0.033 0.000 2.112 259 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 259 Q C 1.601 177.613 176.000 0.021 0.000 0.987 259 Q CA 1.538 57.364 55.803 0.038 0.000 0.858 259 Q CB -0.351 28.429 28.738 0.070 0.000 0.905 259 Q HN 0.608 nan 8.270 nan 0.000 0.420 260 D N 0.340 120.752 120.400 0.020 0.000 2.182 260 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 260 D C 1.137 177.437 176.300 0.000 0.000 0.986 260 D CA 1.121 55.124 54.000 0.005 0.000 0.847 260 D CB -0.015 40.788 40.800 0.004 0.000 0.942 260 D HN 0.115 nan 8.370 nan 0.000 0.467 261 R N -0.805 119.694 120.500 -0.001 0.000 2.426 261 R HA 0.325 4.665 4.340 -0.000 0.000 0.263 261 R C 1.099 177.399 176.300 0.000 0.000 0.961 261 R CA 0.450 56.548 56.100 -0.003 0.000 1.086 261 R CB 0.471 30.765 30.300 -0.009 0.000 1.186 261 R HN 0.098 nan 8.270 nan 0.000 0.537 262 G N 0.213 109.015 108.800 0.004 0.000 2.132 262 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.234 262 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.234 262 G C -0.130 174.775 174.900 0.009 0.000 0.989 262 G CA -0.352 44.752 45.100 0.007 0.000 0.676 262 G HN 0.183 nan 8.290 nan 0.000 0.522 263 L N -0.038 121.191 121.223 0.010 0.000 2.334 263 L HA 0.596 4.936 4.340 -0.000 0.000 0.270 263 L C 0.321 177.202 176.870 0.018 0.000 1.018 263 L CA -1.212 53.635 54.840 0.012 0.000 0.811 263 L CB 1.610 43.672 42.059 0.006 0.000 1.271 263 L HN 0.199 nan 8.230 nan 0.000 0.443 264 N N 0.412 119.126 118.700 0.022 0.000 2.405 264 N HA 0.453 5.193 4.740 -0.000 0.000 0.299 264 N C -1.586 173.942 175.510 0.029 0.000 1.075 264 N CA -0.318 52.748 53.050 0.027 0.000 0.884 264 N CB 2.235 40.739 38.487 0.028 0.000 1.194 264 N HN 0.232 nan 8.380 nan 0.000 0.491 265 V N 4.728 124.662 119.914 0.033 0.000 2.448 265 V HA 0.415 4.535 4.120 -0.000 0.000 0.295 265 V C -1.511 174.608 176.094 0.042 0.000 1.025 265 V CA -1.215 61.105 62.300 0.033 0.000 0.859 265 V CB 1.876 33.714 31.823 0.025 0.000 0.988 265 V HN 0.656 nan 8.190 nan 0.000 0.431 266 P HA 0.119 nan 4.420 nan 0.000 0.262 266 P C 0.609 177.950 177.300 0.068 0.000 1.304 266 P CA 0.177 63.313 63.100 0.061 0.000 0.859 266 P CB 0.337 32.083 31.700 0.077 0.000 1.310 267 N N 0.850 119.582 118.700 0.054 0.000 2.058 267 N HA -0.117 4.623 4.740 -0.000 0.000 0.191 267 N C 1.054 176.599 175.510 0.058 0.000 1.037 267 N CA 1.229 54.310 53.050 0.053 0.000 0.848 267 N CB -0.161 38.349 38.487 0.039 0.000 1.021 267 N HN 0.150 nan 8.380 nan 0.000 0.422 268 D N -0.272 120.157 120.400 0.047 0.000 2.360 268 D HA 0.114 4.754 4.640 -0.000 0.000 0.210 268 D C -0.373 175.953 176.300 0.043 0.000 1.047 268 D CA 0.271 54.298 54.000 0.045 0.000 0.854 268 D CB 0.879 41.696 40.800 0.029 0.000 0.936 268 D HN 0.061 nan 8.370 nan 0.000 0.514 269 L N 1.086 122.331 121.223 0.037 0.000 2.751 269 L HA 0.199 4.539 4.340 -0.000 0.000 0.261 269 L C -1.384 175.486 176.870 -0.001 0.000 0.927 269 L CA -0.325 54.518 54.840 0.005 0.000 0.968 269 L CB 2.142 44.188 42.059 -0.020 0.000 1.432 269 L HN -0.302 nan 8.230 nan 0.000 0.439 270 E N 5.011 125.188 120.200 -0.038 0.000 2.266 270 E HA 0.643 4.993 4.350 -0.000 0.000 0.277 270 E C -0.907 175.666 176.600 -0.045 0.000 1.018 270 E CA -0.690 55.699 56.400 -0.019 0.000 0.840 270 E CB 1.712 31.416 29.700 0.007 0.000 1.082 270 E HN 0.338 nan 8.360 nan 0.000 0.395 271 I N 3.168 123.737 120.570 -0.001 0.000 2.608 271 I HA 0.454 4.624 4.170 -0.000 0.000 0.295 271 I C -0.512 175.630 176.117 0.043 0.000 1.049 271 I CA -0.844 60.455 61.300 -0.001 0.000 1.063 271 I CB 1.307 39.287 38.000 -0.034 0.000 1.248 271 I HN 0.419 nan 8.210 nan 0.000 0.424 272 I N 3.206 123.829 120.570 0.088 0.000 2.569 272 I HA 0.646 4.816 4.170 -0.000 0.000 0.290 272 I C 0.537 176.710 176.117 0.094 0.000 1.088 272 I CA -0.022 61.359 61.300 0.134 0.000 1.047 272 I CB 2.066 40.227 38.000 0.269 0.000 1.237 272 I HN 0.697 nan 8.210 nan 0.000 0.421 273 G N 3.554 112.370 108.800 0.026 0.000 2.671 273 G HA2 0.707 4.667 3.960 -0.000 0.000 0.275 273 G HA3 0.707 4.667 3.960 -0.000 0.000 0.275 273 G C -1.662 173.277 174.900 0.066 0.000 1.368 273 G CA -0.292 44.796 45.100 -0.019 0.000 1.044 273 G HN 0.321 nan 8.290 nan 0.000 0.543 274 F N -0.623 119.275 119.950 -0.086 0.000 2.574 274 F HA 0.474 5.001 4.527 -0.000 0.000 0.313 274 F C -0.049 175.708 175.800 -0.073 0.000 1.130 274 F CA -0.523 57.452 58.000 -0.042 0.000 0.936 274 F CB 2.210 41.169 39.000 -0.067 0.000 1.219 274 F HN 0.559 nan 8.300 nan 0.000 0.445 275 D N 1.733 122.101 120.400 -0.053 0.000 1.715 275 D HA -0.204 4.436 4.640 -0.000 0.000 0.206 275 D C 0.106 176.460 176.300 0.091 0.000 1.029 275 D CA 1.185 55.214 54.000 0.049 0.000 1.105 275 D CB -0.994 39.864 40.800 0.096 0.000 1.345 275 D HN 0.650 nan 8.370 nan 0.000 0.664 276 N N 0.447 119.158 118.700 0.019 0.000 2.727 276 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 276 N C -0.528 175.032 175.510 0.084 0.000 1.040 276 N CA 1.513 54.581 53.050 0.029 0.000 0.712 276 N CB -0.882 37.615 38.487 0.017 0.000 0.912 276 N HN 0.444 nan 8.380 nan 0.000 0.545 277 T N -0.627 113.985 114.554 0.096 0.000 2.732 277 T HA 0.166 4.516 4.350 -0.000 0.000 0.287 277 T C 1.585 176.318 174.700 0.056 0.000 0.993 277 T CA 0.129 62.288 62.100 0.097 0.000 0.966 277 T CB 0.865 69.798 68.868 0.108 0.000 1.047 277 T HN 0.451 nan 8.240 nan 0.000 0.527 278 R N 0.472 120.997 120.500 0.043 0.000 2.120 278 R HA -0.008 4.332 4.340 -0.000 0.000 0.234 278 R C 2.212 178.527 176.300 0.025 0.000 1.123 278 R CA 1.427 57.545 56.100 0.029 0.000 0.975 278 R CB -0.408 29.904 30.300 0.021 0.000 0.866 278 R HN 0.636 nan 8.270 nan 0.000 0.446 279 L N 0.323 121.562 121.223 0.027 0.000 2.191 279 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 279 L C 2.335 179.215 176.870 0.017 0.000 1.103 279 L CA 0.945 55.798 54.840 0.021 0.000 0.769 279 L CB -0.386 41.687 42.059 0.023 0.000 0.908 279 L HN 0.200 nan 8.230 nan 0.000 0.438 280 S N -0.273 115.438 115.700 0.017 0.000 2.392 280 S HA -0.205 4.265 4.470 -0.000 0.000 0.232 280 S C 1.778 176.385 174.600 0.012 0.000 1.041 280 S CA 2.115 60.320 58.200 0.009 0.000 1.026 280 S CB -0.352 62.852 63.200 0.008 0.000 0.845 280 S HN 0.678 nan 8.310 nan 0.000 0.465 281 T N -1.767 112.798 114.554 0.017 0.000 3.092 281 T HA 0.400 4.750 4.350 -0.000 0.000 0.258 281 T C 0.776 175.490 174.700 0.023 0.000 1.031 281 T CA -0.123 61.989 62.100 0.020 0.000 0.925 281 T CB -0.079 68.801 68.868 0.020 0.000 1.036 281 T HN 0.229 nan 8.240 nan 0.000 0.544 282 M N 1.737 121.351 119.600 0.024 0.000 2.475 282 M HA 0.332 4.812 4.480 -0.000 0.000 0.283 282 M C -0.597 175.730 176.300 0.045 0.000 1.165 282 M CA -0.234 55.083 55.300 0.029 0.000 0.976 282 M CB 0.738 33.350 32.600 0.021 0.000 1.428 282 M HN 0.114 nan 8.290 nan 0.000 0.495 283 V N -1.166 118.775 119.914 0.044 0.000 3.158 283 V HA 0.690 4.810 4.120 -0.000 0.000 0.315 283 V C -0.609 175.527 176.094 0.070 0.000 1.148 283 V CA -1.070 61.270 62.300 0.067 0.000 1.042 283 V CB 2.126 33.952 31.823 0.006 0.000 1.101 283 V HN 0.126 nan 8.190 nan 0.000 0.448 284 R N 1.876 122.436 120.500 0.102 0.000 2.510 284 R HA 0.593 4.933 4.340 -0.000 0.000 0.294 284 R C -2.927 173.425 176.300 0.087 0.000 1.056 284 R CA -1.664 54.485 56.100 0.082 0.000 0.918 284 R CB 1.947 32.294 30.300 0.079 0.000 1.187 284 R HN 0.664 nan 8.270 nan 0.000 0.437 285 P HA 0.088 nan 4.420 nan 0.000 0.274 285 P C -0.851 176.472 177.300 0.038 0.000 1.231 285 P CA -0.416 62.713 63.100 0.047 0.000 0.790 285 P CB 0.802 32.529 31.700 0.045 0.000 0.951 286 Q N 0.576 120.398 119.800 0.037 0.000 2.315 286 Q HA 0.071 4.411 4.340 -0.000 0.000 0.289 286 Q C -0.011 176.003 176.000 0.022 0.000 1.044 286 Q CA -0.304 55.516 55.803 0.029 0.000 0.920 286 Q CB 0.170 28.926 28.738 0.031 0.000 1.214 286 Q HN 0.352 nan 8.270 nan 0.000 0.392 287 L N 3.087 124.314 121.223 0.007 0.000 2.361 287 L HA 0.073 4.413 4.340 -0.000 0.000 0.278 287 L C 0.132 176.992 176.870 -0.015 0.000 1.113 287 L CA 0.457 55.294 54.840 -0.006 0.000 0.849 287 L CB 0.792 42.840 42.059 -0.019 0.000 1.155 287 L HN 0.659 nan 8.230 nan 0.000 0.452 288 T N 2.102 116.645 114.554 -0.019 0.000 2.832 288 T HA 0.553 4.903 4.350 -0.000 0.000 0.296 288 T C -0.002 174.626 174.700 -0.119 0.000 0.968 288 T CA -0.279 61.769 62.100 -0.086 0.000 1.107 288 T CB 0.812 69.630 68.868 -0.083 0.000 0.916 288 T HN 0.738 nan 8.240 nan 0.000 0.517 289 S N 2.836 118.435 115.700 -0.169 0.000 2.564 289 S HA 0.534 5.004 4.470 -0.000 0.000 0.274 289 S C -0.665 173.802 174.600 -0.222 0.000 1.124 289 S CA -0.848 57.267 58.200 -0.141 0.000 0.869 289 S CB 1.563 64.716 63.200 -0.080 0.000 1.105 289 S HN 0.800 nan 8.310 nan 0.000 0.472 290 V N 3.537 123.282 119.914 -0.281 0.000 2.585 290 V HA 0.211 4.331 4.120 -0.000 0.000 0.296 290 V C 0.155 176.019 176.094 -0.383 0.000 1.035 290 V CA -0.231 61.815 62.300 -0.424 0.000 1.084 290 V CB 0.924 32.216 31.823 -0.885 0.000 0.953 290 V HN 0.664 nan 8.190 nan 0.000 0.483 291 V N 5.825 125.616 119.914 -0.206 0.000 2.498 291 V HA 0.256 4.376 4.120 -0.000 0.000 0.279 291 V C 0.218 176.271 176.094 -0.069 0.000 1.048 291 V CA -0.318 61.928 62.300 -0.091 0.000 0.967 291 V CB 1.223 33.045 31.823 -0.002 0.000 0.988 291 V HN 0.885 nan 8.190 nan 0.000 0.473 292 Q N 5.565 125.363 119.800 -0.002 0.000 2.368 292 Q HA 0.332 4.672 4.340 -0.000 0.000 0.263 292 Q C -2.545 173.470 176.000 0.025 0.000 1.009 292 Q CA -1.892 53.947 55.803 0.060 0.000 0.818 292 Q CB 2.274 31.140 28.738 0.213 0.000 1.239 292 Q HN 0.492 nan 8.270 nan 0.000 0.464 293 P HA 0.031 nan 4.420 nan 0.000 0.267 293 P C 0.125 177.098 177.300 -0.545 0.000 1.328 293 P CA 0.497 63.265 63.100 -0.554 0.000 0.990 293 P CB 0.354 31.723 31.700 -0.552 0.000 1.168 294 M N 2.215 121.576 119.600 -0.399 0.000 2.132 294 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 294 M C 1.535 177.716 176.300 -0.199 0.000 1.065 294 M CA 1.893 57.071 55.300 -0.203 0.000 1.122 294 M CB -0.644 31.887 32.600 -0.116 0.000 1.365 294 M HN 0.352 nan 8.290 nan 0.000 0.411 295 Y N -0.565 119.749 120.300 0.023 0.000 2.200 295 Y HA -0.131 4.419 4.550 -0.000 0.000 0.290 295 Y C 1.776 177.703 175.900 0.045 0.000 1.137 295 Y CA 0.846 58.964 58.100 0.030 0.000 1.163 295 Y CB -1.319 37.157 38.460 0.027 0.000 0.988 295 Y HN 0.119 nan 8.280 nan 0.000 0.518 296 D N 0.817 120.966 120.400 -0.419 0.000 2.117 296 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 296 D C 2.034 178.290 176.300 -0.074 0.000 0.987 296 D CA 1.350 55.269 54.000 -0.136 0.000 0.829 296 D CB -0.309 40.365 40.800 -0.211 0.000 0.961 296 D HN 0.355 nan 8.370 nan 0.000 0.460 297 I N 1.011 121.510 120.570 -0.118 0.000 2.142 297 I HA -0.160 4.010 4.170 -0.000 0.000 0.240 297 I C 2.526 178.647 176.117 0.007 0.000 1.078 297 I CA 1.593 62.877 61.300 -0.028 0.000 1.343 297 I CB -0.739 37.263 38.000 0.003 0.000 1.046 297 I HN 0.030 nan 8.210 nan 0.000 0.405 298 G N -0.334 108.469 108.800 0.004 0.000 2.442 298 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 298 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 298 G C 1.794 176.722 174.900 0.047 0.000 1.141 298 G CA 0.940 46.057 45.100 0.028 0.000 0.763 298 G HN 0.541 nan 8.290 nan 0.000 0.554 299 A N 0.266 123.134 122.820 0.081 0.000 1.851 299 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 299 A C 2.607 180.253 177.584 0.103 0.000 1.195 299 A CA 2.182 54.296 52.037 0.129 0.000 0.622 299 A CB -0.866 18.223 19.000 0.150 0.000 0.831 299 A HN 0.324 nan 8.150 nan 0.000 0.444 300 V N -0.135 119.826 119.914 0.078 0.000 2.515 300 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 300 V C 2.952 179.081 176.094 0.058 0.000 1.058 300 V CA 1.760 64.102 62.300 0.070 0.000 1.064 300 V CB -1.270 30.588 31.823 0.057 0.000 0.675 300 V HN 0.621 nan 8.190 nan 0.000 0.461 301 A N -0.862 121.984 122.820 0.043 0.000 2.015 301 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 301 A C 2.104 179.692 177.584 0.008 0.000 1.163 301 A CA 2.093 54.153 52.037 0.039 0.000 0.646 301 A CB -0.390 18.630 19.000 0.033 0.000 0.806 301 A HN 0.449 nan 8.150 nan 0.000 0.448 302 M N -1.070 118.503 119.600 -0.045 0.000 2.191 302 M HA 0.117 4.597 4.480 -0.000 0.000 0.262 302 M C 2.045 178.253 176.300 -0.153 0.000 1.083 302 M CA 1.105 56.287 55.300 -0.195 0.000 1.154 302 M CB -0.436 31.903 32.600 -0.435 0.000 1.344 302 M HN 0.256 nan 8.290 nan 0.000 0.431 303 R N -0.032 120.465 120.500 -0.005 0.000 2.113 303 R HA -0.196 4.144 4.340 -0.000 0.000 0.244 303 R C 2.166 178.513 176.300 0.078 0.000 1.142 303 R CA 1.821 58.000 56.100 0.132 0.000 0.953 303 R CB -1.372 29.022 30.300 0.156 0.000 0.860 303 R HN 0.366 nan 8.270 nan 0.000 0.438 304 L N 0.962 122.227 121.223 0.071 0.000 1.970 304 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 304 L C 2.374 179.345 176.870 0.169 0.000 1.071 304 L CA 1.540 56.439 54.840 0.098 0.000 0.751 304 L CB -0.875 41.279 42.059 0.157 0.000 0.889 304 L HN 0.140 nan 8.230 nan 0.000 0.432 305 L N -0.965 120.351 121.223 0.155 0.000 2.043 305 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 305 L C 2.358 179.289 176.870 0.100 0.000 1.075 305 L CA 2.499 57.431 54.840 0.152 0.000 0.752 305 L CB -1.101 40.968 42.059 0.017 0.000 0.891 305 L HN 0.367 nan 8.230 nan 0.000 0.432 306 T N -0.308 114.275 114.554 0.048 0.000 2.759 306 T HA -0.199 4.152 4.350 -0.000 0.000 0.269 306 T C 1.814 176.554 174.700 0.067 0.000 1.042 306 T CA 1.775 63.921 62.100 0.078 0.000 1.140 306 T CB -0.135 68.857 68.868 0.206 0.000 0.864 306 T HN 0.437 nan 8.240 nan 0.000 0.455 307 K N 0.070 120.480 120.400 0.018 0.000 2.025 307 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 307 K C 2.073 178.628 176.600 -0.074 0.000 1.049 307 K CA 1.296 57.542 56.287 -0.069 0.000 0.933 307 K CB -0.391 31.994 32.500 -0.191 0.000 0.714 307 K HN 0.344 nan 8.250 nan 0.000 0.438 308 Y N 1.295 121.599 120.300 0.007 0.000 2.256 308 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 308 Y C 2.328 178.219 175.900 -0.014 0.000 1.155 308 Y CA 1.230 59.328 58.100 -0.004 0.000 1.203 308 Y CB -0.364 38.090 38.460 -0.010 0.000 0.980 308 Y HN 0.053 nan 8.280 nan 0.000 0.530 309 M N -0.752 118.918 119.600 0.118 0.000 2.156 309 M HA -0.176 4.304 4.480 -0.000 0.000 0.264 309 M C 1.338 177.659 176.300 0.035 0.000 1.067 309 M CA 1.279 56.605 55.300 0.044 0.000 1.131 309 M CB -0.300 32.290 32.600 -0.018 0.000 1.368 309 M HN 0.137 nan 8.290 nan 0.000 0.416 310 N N 0.987 119.710 118.700 0.037 0.000 2.521 310 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 310 N C -0.512 175.011 175.510 0.023 0.000 1.146 310 N CA 0.472 53.540 53.050 0.031 0.000 0.893 310 N CB -0.028 38.480 38.487 0.035 0.000 0.975 310 N HN 0.151 nan 8.380 nan 0.000 0.451 311 K N 0.582 121.000 120.400 0.031 0.000 4.868 311 K HA -0.160 4.160 4.320 -0.000 0.000 0.324 311 K C -0.321 176.277 176.600 -0.004 0.000 0.971 311 K CA 0.411 56.716 56.287 0.030 0.000 1.034 311 K CB -1.361 31.157 32.500 0.030 0.000 1.672 311 K HN 0.359 nan 8.250 nan 0.000 0.426 312 E N -0.054 120.116 120.200 -0.049 0.000 2.624 312 E HA 0.017 4.367 4.350 -0.000 0.000 0.210 312 E C 0.573 177.115 176.600 -0.096 0.000 0.997 312 E CA 0.435 56.794 56.400 -0.069 0.000 0.999 312 E CB 0.752 30.407 29.700 -0.074 0.000 1.040 312 E HN 0.515 nan 8.360 nan 0.000 0.469 313 T N 0.201 114.702 114.554 -0.088 0.000 8.770 313 T HA -0.241 4.109 4.350 -0.000 0.000 0.401 313 T C 0.579 175.224 174.700 -0.092 0.000 1.559 313 T CA 0.845 62.907 62.100 -0.064 0.000 2.503 313 T CB -1.099 67.758 68.868 -0.019 0.000 2.958 313 T HN 0.135 nan 8.240 nan 0.000 1.276 314 V N 3.190 123.014 119.914 -0.150 0.000 2.644 314 V HA 0.022 4.142 4.120 -0.000 0.000 0.303 314 V C 1.116 177.159 176.094 -0.084 0.000 1.058 314 V CA 0.448 62.677 62.300 -0.119 0.000 1.228 314 V CB 0.176 31.915 31.823 -0.139 0.000 0.861 314 V HN 0.455 nan 8.190 nan 0.000 0.484 315 D N 2.876 123.260 120.400 -0.028 0.000 2.346 315 D HA 0.182 4.822 4.640 -0.000 0.000 0.249 315 D C 0.856 177.166 176.300 0.015 0.000 1.308 315 D CA 0.471 54.475 54.000 0.008 0.000 0.987 315 D CB 0.257 41.064 40.800 0.011 0.000 1.114 315 D HN 0.742 nan 8.370 nan 0.000 0.529 316 S N -0.946 114.775 115.700 0.034 0.000 3.877 316 S HA -0.179 4.291 4.470 -0.000 0.000 0.520 316 S C 1.016 175.655 174.600 0.065 0.000 0.778 316 S CA 0.652 58.877 58.200 0.040 0.000 1.362 316 S CB -1.146 62.070 63.200 0.027 0.000 0.850 316 S HN 0.432 nan 8.310 nan 0.000 0.695 317 S N 1.305 117.057 115.700 0.088 0.000 2.377 317 S HA 0.221 4.691 4.470 -0.000 0.000 0.223 317 S C 0.627 175.292 174.600 0.108 0.000 1.030 317 S CA 0.863 59.143 58.200 0.132 0.000 0.970 317 S CB 0.061 63.340 63.200 0.132 0.000 0.830 317 S HN 0.620 nan 8.310 nan 0.000 0.473 318 I N 2.575 123.190 120.570 0.076 0.000 2.307 318 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 318 I C -0.712 175.437 176.117 0.054 0.000 1.054 318 I CA -0.254 61.084 61.300 0.063 0.000 1.218 318 I CB 1.134 39.166 38.000 0.053 0.000 1.398 318 I HN -0.108 nan 8.210 nan 0.000 0.475 319 V N 6.018 125.965 119.914 0.056 0.000 2.530 319 V HA 0.275 4.395 4.120 -0.000 0.000 0.282 319 V C 0.269 176.382 176.094 0.031 0.000 1.048 319 V CA -0.597 61.730 62.300 0.044 0.000 0.997 319 V CB 1.103 32.954 31.823 0.048 0.000 0.987 319 V HN 0.693 nan 8.190 nan 0.000 0.477 320 Q N 4.543 124.357 119.800 0.023 0.000 2.394 320 Q HA 0.498 4.838 4.340 -0.000 0.000 0.259 320 Q C -1.143 174.863 176.000 0.010 0.000 1.021 320 Q CA -0.538 55.272 55.803 0.011 0.000 0.805 320 Q CB 1.245 29.991 28.738 0.013 0.000 1.226 320 Q HN 0.728 nan 8.270 nan 0.000 0.476 321 L N 5.595 126.817 121.223 -0.001 0.000 2.417 321 L HA 0.436 4.776 4.340 -0.000 0.000 0.268 321 L C -1.872 175.005 176.870 0.012 0.000 1.158 321 L CA -1.920 52.920 54.840 0.000 0.000 0.819 321 L CB 0.502 42.552 42.059 -0.016 0.000 1.112 321 L HN 0.516 nan 8.230 nan 0.000 0.458 322 P HA 0.117 nan 4.420 nan 0.000 0.282 322 P C -0.972 176.310 177.300 -0.030 0.000 1.262 322 P CA -0.117 62.969 63.100 -0.023 0.000 0.773 322 P CB 0.594 32.268 31.700 -0.044 0.000 0.879 323 H N 3.619 122.672 119.070 -0.029 0.000 2.645 323 H HA 0.701 5.257 4.556 -0.000 0.000 0.308 323 H C 0.085 175.400 175.328 -0.022 0.000 1.495 323 H CA -0.661 55.360 56.048 -0.045 0.000 1.518 323 H CB 1.316 31.040 29.762 -0.063 0.000 1.752 323 H HN 0.528 nan 8.280 nan 0.000 0.797 324 R N -0.698 119.794 120.500 -0.014 0.000 2.780 324 R HA 0.533 4.873 4.340 -0.000 0.000 0.280 324 R C -1.964 174.337 176.300 0.002 0.000 1.016 324 R CA -0.916 55.162 56.100 -0.036 0.000 0.854 324 R CB 0.555 30.839 30.300 -0.025 0.000 1.293 324 R HN 0.376 nan 8.270 nan 0.000 0.483 325 I N 0.773 121.324 120.570 -0.033 0.000 2.447 325 I HA 0.238 4.408 4.170 -0.000 0.000 0.287 325 I C -0.761 175.162 176.117 -0.323 0.000 1.023 325 I CA -0.531 60.613 61.300 -0.260 0.000 1.083 325 I CB 1.969 39.665 38.000 -0.506 0.000 1.245 325 I HN 0.585 nan 8.210 nan 0.000 0.434 326 E N 6.024 126.054 120.200 -0.283 0.000 2.070 326 E HA 0.308 4.658 4.350 -0.000 0.000 0.282 326 E C -1.371 175.074 176.600 -0.259 0.000 1.104 326 E CA -0.015 56.297 56.400 -0.148 0.000 0.876 326 E CB 0.160 29.819 29.700 -0.068 0.000 1.055 326 E HN 0.226 nan 8.360 nan 0.000 0.401 327 F N 4.494 124.461 119.950 0.027 0.000 2.420 327 F HA 0.397 4.924 4.527 -0.000 0.000 0.352 327 F C 1.294 177.111 175.800 0.028 0.000 1.108 327 F CA -0.066 57.952 58.000 0.030 0.000 1.162 327 F CB 0.875 39.892 39.000 0.029 0.000 1.118 327 F HN 0.391 nan 8.300 nan 0.000 0.510 328 R N 1.446 122.040 120.500 0.157 0.000 3.096 328 R HA 0.294 4.634 4.340 -0.000 0.000 0.138 328 R C 0.539 176.905 176.300 0.110 0.000 1.088 328 R CA -0.709 55.455 56.100 0.107 0.000 0.652 328 R CB 0.086 30.418 30.300 0.054 0.000 1.179 328 R HN 0.293 nan 8.270 nan 0.000 0.404 329 Q N 0.527 120.373 119.800 0.076 0.000 2.424 329 Q HA 0.167 4.507 4.340 -0.000 0.000 0.204 329 Q C 1.636 177.677 176.000 0.070 0.000 0.933 329 Q CA 0.794 56.639 55.803 0.070 0.000 0.929 329 Q CB 0.344 29.114 28.738 0.053 0.000 1.037 329 Q HN 0.383 nan 8.270 nan 0.000 0.511 330 S N 0.144 115.884 115.700 0.066 0.000 2.419 330 S HA -0.061 4.409 4.470 -0.000 0.000 0.233 330 S C 1.089 175.739 174.600 0.083 0.000 1.016 330 S CA 1.213 59.447 58.200 0.057 0.000 0.974 330 S CB -0.335 62.887 63.200 0.037 0.000 0.786 330 S HN 0.604 nan 8.310 nan 0.000 0.492 331 T N -0.243 114.386 114.554 0.125 0.000 2.940 331 T HA 0.595 4.945 4.350 -0.000 0.000 0.288 331 T C -0.435 174.347 174.700 0.137 0.000 1.033 331 T CA -0.987 61.210 62.100 0.161 0.000 1.033 331 T CB 1.866 70.888 68.868 0.258 0.000 1.079 331 T HN -0.062 nan 8.240 nan 0.000 0.496 332 K N 0.000 120.477 120.400 0.128 0.000 2.780 332 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 332 K CA 0.000 56.337 56.287 0.083 0.000 0.838 332 K CB 0.000 32.545 32.500 0.075 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543