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 2xd2_1_B DATA FIRST_RESID 42 DATA SEQUENCE ELTVYVDEGY KSYIEEVAKA YEKEAGVKVT LKTGDALGGL DKLSLDNQNG DATA SEQUENCE NVPDVMMAPY DRVGSLGSDG QLSEVKLSDG AKTDDTTKSL VTAANGKVYG DATA SEQUENCE APAVIESLVM YYNKDLVKDA PKTFADLENL AKDSKYAFAG EDGKTTAFLA DATA SEQUENCE DWTNFYYTYG LLAGNGAYVF GQNGKDAKDI GLANDGSIVG INYAKSWYEK DATA SEQUENCE WPKGMQDTEG AGNLIQTQFQ EGKTAAIIDG PWKAQAFKDA KVNYGVATIP DATA SEQUENCE TLPNGKEYAA FGGGKAWVIP QAVKNLEASQ KFVDFLVATE QQKVLYDKTN DATA SEQUENCE EIPANTEARS YAEGKNDELT TAVIKQFKNT QPLPNISQMS AVWDPAKNML DATA SEQUENCE FDAVSGQKDA KTAANDAVTL IKETL 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 42 E HA 0.000 nan 4.350 nan 0.000 0.291 42 E C 0.000 176.568 176.600 -0.054 0.000 1.382 42 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 42 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 43 L N 1.126 122.303 121.223 -0.078 0.000 2.526 43 L HA 0.561 4.899 4.340 -0.002 0.000 0.263 43 L C -1.470 175.336 176.870 -0.108 0.000 0.943 43 L CA 0.013 54.794 54.840 -0.098 0.000 0.859 43 L CB 2.553 44.518 42.059 -0.156 0.000 1.313 43 L HN 0.160 nan 8.230 nan 0.000 0.406 44 T N 3.184 117.705 114.554 -0.056 0.000 2.829 44 T HA 0.756 5.105 4.350 -0.002 0.000 0.280 44 T C -0.961 173.755 174.700 0.027 0.000 0.999 44 T CA -0.490 61.601 62.100 -0.015 0.000 0.983 44 T CB 1.684 70.563 68.868 0.018 0.000 0.968 44 T HN 0.274 nan 8.240 nan 0.000 0.446 45 V N 3.389 123.336 119.914 0.055 0.000 2.487 45 V HA 0.406 4.525 4.120 -0.002 0.000 0.298 45 V C -1.138 175.061 176.094 0.176 0.000 1.028 45 V CA -1.135 61.240 62.300 0.125 0.000 0.860 45 V CB 1.394 33.297 31.823 0.134 0.000 0.991 45 V HN 0.890 nan 8.190 nan 0.000 0.427 46 Y N 5.871 126.219 120.300 0.080 0.000 2.335 46 Y HA 0.698 5.247 4.550 -0.001 0.000 0.339 46 Y C -0.198 175.749 175.900 0.079 0.000 0.987 46 Y CA -0.441 57.699 58.100 0.067 0.000 1.140 46 Y CB 1.407 39.895 38.460 0.046 0.000 1.173 46 Y HN 0.599 nan 8.280 nan 0.000 0.486 47 V N 2.634 122.282 119.914 -0.443 0.000 3.181 47 V HA 0.427 4.546 4.120 -0.002 0.000 0.308 47 V C -0.522 175.304 176.094 -0.447 0.000 1.214 47 V CA -1.228 60.842 62.300 -0.384 0.000 1.053 47 V CB 1.717 33.468 31.823 -0.120 0.000 1.069 47 V HN 0.774 nan 8.190 nan 0.000 0.441 48 D N 0.298 120.500 120.400 -0.330 0.000 2.362 48 D HA -0.009 4.630 4.640 -0.002 0.000 0.238 48 D C 0.985 177.303 176.300 0.030 0.000 1.212 48 D CA 0.567 54.490 54.000 -0.128 0.000 0.902 48 D CB 1.714 42.507 40.800 -0.012 0.000 1.180 48 D HN 0.908 nan 8.370 nan 0.000 0.445 49 E N 1.349 121.568 120.200 0.032 0.000 2.097 49 E HA -0.137 4.212 4.350 -0.002 0.000 0.196 49 E C 1.574 178.237 176.600 0.105 0.000 1.000 49 E CA 1.821 58.254 56.400 0.055 0.000 0.804 49 E CB -0.667 29.052 29.700 0.031 0.000 0.740 49 E HN 0.545 nan 8.360 nan 0.000 0.454 50 G N -1.938 106.945 108.800 0.137 0.000 3.332 50 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.242 50 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.242 50 G C 0.085 174.999 174.900 0.022 0.000 1.276 50 G CA 0.016 45.158 45.100 0.069 0.000 0.988 50 G HN 0.248 nan 8.290 nan 0.000 0.517 51 Y N -1.200 119.134 120.300 0.056 0.000 2.527 51 Y HA 0.273 4.822 4.550 -0.002 0.000 0.247 51 Y C 2.168 178.167 175.900 0.165 0.000 1.138 51 Y CA -0.635 57.546 58.100 0.135 0.000 1.228 51 Y CB 0.662 39.217 38.460 0.158 0.000 1.252 51 Y HN 0.159 nan 8.280 nan 0.000 0.531 52 K N 0.123 120.651 120.400 0.212 0.000 2.009 52 K HA -0.208 4.111 4.320 -0.002 0.000 0.210 52 K C 2.493 179.170 176.600 0.129 0.000 1.049 52 K CA 1.768 58.142 56.287 0.145 0.000 0.929 52 K CB -0.261 32.294 32.500 0.091 0.000 0.714 52 K HN 0.129 nan 8.250 nan 0.000 0.440 53 S N -0.694 115.072 115.700 0.109 0.000 2.374 53 S HA -0.233 4.236 4.470 -0.002 0.000 0.227 53 S C 1.838 176.517 174.600 0.131 0.000 1.037 53 S CA 1.575 59.830 58.200 0.092 0.000 1.024 53 S CB -0.481 62.758 63.200 0.065 0.000 0.861 53 S HN 0.510 nan 8.310 nan 0.000 0.456 54 Y N 1.891 122.224 120.300 0.054 0.000 2.114 54 Y HA -0.013 4.536 4.550 -0.002 0.000 0.284 54 Y C 2.097 178.077 175.900 0.134 0.000 1.119 54 Y CA 1.636 59.787 58.100 0.085 0.000 1.108 54 Y CB -0.566 37.944 38.460 0.083 0.000 0.995 54 Y HN 0.197 nan 8.280 nan 0.000 0.491 55 I N 0.847 121.498 120.570 0.135 0.000 2.151 55 I HA -0.310 3.859 4.170 -0.002 0.000 0.243 55 I C 2.290 178.404 176.117 -0.006 0.000 1.080 55 I CA 1.832 63.160 61.300 0.046 0.000 1.339 55 I CB -1.408 36.714 38.000 0.203 0.000 1.039 55 I HN 0.420 nan 8.210 nan 0.000 0.409 56 E N 0.528 120.745 120.200 0.028 0.000 2.038 56 E HA -0.285 4.064 4.350 -0.002 0.000 0.195 56 E C 2.082 178.681 176.600 -0.002 0.000 1.000 56 E CA 1.665 58.076 56.400 0.018 0.000 0.803 56 E CB -0.073 29.645 29.700 0.031 0.000 0.750 56 E HN 0.391 nan 8.360 nan 0.000 0.448 57 E N 0.216 120.404 120.200 -0.020 0.000 2.070 57 E HA -0.201 4.148 4.350 -0.002 0.000 0.197 57 E C 1.935 178.514 176.600 -0.035 0.000 1.004 57 E CA 1.435 57.821 56.400 -0.024 0.000 0.805 57 E CB -0.130 29.557 29.700 -0.022 0.000 0.744 57 E HN 0.059 nan 8.360 nan 0.000 0.451 58 V N 0.643 120.478 119.914 -0.132 0.000 2.343 58 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 58 V C 2.356 178.543 176.094 0.155 0.000 1.051 58 V CA 1.826 64.090 62.300 -0.059 0.000 1.036 58 V CB -0.893 30.748 31.823 -0.303 0.000 0.654 58 V HN 0.496 nan 8.190 nan 0.000 0.451 59 A N -0.583 122.301 122.820 0.106 0.000 1.972 59 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 59 A C 2.278 179.918 177.584 0.094 0.000 1.169 59 A CA 1.667 53.773 52.037 0.114 0.000 0.635 59 A CB -0.400 18.609 19.000 0.015 0.000 0.810 59 A HN 0.527 nan 8.150 nan 0.000 0.446 60 K N -0.436 120.002 120.400 0.063 0.000 2.032 60 K HA -0.124 4.195 4.320 -0.002 0.000 0.209 60 K C 2.109 178.740 176.600 0.052 0.000 1.048 60 K CA 1.409 57.720 56.287 0.041 0.000 0.927 60 K CB -0.285 32.234 32.500 0.031 0.000 0.712 60 K HN 0.456 nan 8.250 nan 0.000 0.441 61 A N -0.136 122.749 122.820 0.108 0.000 2.178 61 A HA -0.076 4.243 4.320 -0.002 0.000 0.211 61 A C 1.799 179.455 177.584 0.120 0.000 1.157 61 A CA 0.396 52.510 52.037 0.128 0.000 0.780 61 A CB -0.276 18.835 19.000 0.186 0.000 0.828 61 A HN 0.356 nan 8.150 nan 0.000 0.476 62 Y N 0.391 120.673 120.300 -0.030 0.000 2.231 62 Y HA -0.022 4.527 4.550 -0.002 0.000 0.294 62 Y C 2.169 177.921 175.900 -0.247 0.000 1.120 62 Y CA 1.774 59.690 58.100 -0.307 0.000 1.141 62 Y CB -0.245 38.066 38.460 -0.249 0.000 1.022 62 Y HN 0.421 nan 8.280 nan 0.000 0.523 63 E N 0.338 120.430 120.200 -0.181 0.000 2.171 63 E HA -0.236 4.113 4.350 -0.002 0.000 0.197 63 E C 1.976 178.435 176.600 -0.235 0.000 0.997 63 E CA 1.231 57.490 56.400 -0.234 0.000 0.810 63 E CB 0.048 29.686 29.700 -0.103 0.000 0.738 63 E HN 0.447 nan 8.360 nan 0.000 0.467 64 K N 0.354 120.652 120.400 -0.170 0.000 1.965 64 K HA -0.181 4.138 4.320 -0.002 0.000 0.214 64 K C 2.168 178.656 176.600 -0.187 0.000 1.046 64 K CA 1.428 57.636 56.287 -0.133 0.000 0.944 64 K CB -0.278 32.184 32.500 -0.062 0.000 0.726 64 K HN -0.010 nan 8.250 nan 0.000 0.441 65 E N 0.783 120.851 120.200 -0.220 0.000 1.996 65 E HA -0.078 4.271 4.350 -0.002 0.000 0.197 65 E C -0.034 176.374 176.600 -0.320 0.000 1.002 65 E CA 1.254 57.525 56.400 -0.217 0.000 0.840 65 E CB -0.274 29.332 29.700 -0.157 0.000 0.786 65 E HN 0.308 nan 8.360 nan 0.000 0.469 66 A N 0.433 122.906 122.820 -0.579 0.000 2.343 66 A HA 0.502 4.821 4.320 -0.002 0.000 0.305 66 A C 0.516 177.705 177.584 -0.658 0.000 1.308 66 A CA 0.176 51.851 52.037 -0.603 0.000 0.949 66 A CB 0.011 18.595 19.000 -0.694 0.000 1.148 66 A HN 0.316 nan 8.150 nan 0.000 0.545 67 G N 2.042 110.624 108.800 -0.363 0.000 2.687 67 G HA2 0.418 4.377 3.960 -0.002 0.000 0.288 67 G HA3 0.418 4.377 3.960 -0.002 0.000 0.288 67 G C -0.292 174.460 174.900 -0.247 0.000 0.713 67 G CA 0.227 45.163 45.100 -0.273 0.000 2.023 67 G HN 0.806 nan 8.290 nan 0.000 0.529 68 V N 2.723 122.456 119.914 -0.302 0.000 2.668 68 V HA 0.284 4.403 4.120 -0.002 0.000 0.304 68 V C -0.266 175.746 176.094 -0.137 0.000 1.071 68 V CA -1.368 60.827 62.300 -0.175 0.000 0.894 68 V CB 2.148 33.921 31.823 -0.083 0.000 1.008 68 V HN 0.802 nan 8.190 nan 0.000 0.425 69 K N 3.621 123.958 120.400 -0.106 0.000 2.292 69 K HA 0.605 4.924 4.320 -0.002 0.000 0.290 69 K C -0.755 175.777 176.600 -0.113 0.000 1.083 69 K CA -0.418 55.813 56.287 -0.093 0.000 0.918 69 K CB 1.194 33.651 32.500 -0.071 0.000 1.089 69 K HN 0.317 nan 8.250 nan 0.000 0.473 70 V N 3.495 123.322 119.914 -0.145 0.000 2.455 70 V HA 0.149 4.267 4.120 -0.002 0.000 0.273 70 V C 0.247 176.266 176.094 -0.125 0.000 1.045 70 V CA -0.283 61.877 62.300 -0.233 0.000 0.976 70 V CB 1.060 32.634 31.823 -0.416 0.000 0.993 70 V HN 0.927 nan 8.190 nan 0.000 0.475 71 T N 6.180 120.676 114.554 -0.097 0.000 2.863 71 T HA 0.726 5.075 4.350 -0.002 0.000 0.285 71 T C -0.848 173.847 174.700 -0.009 0.000 1.009 71 T CA -0.674 61.402 62.100 -0.039 0.000 0.989 71 T CB 1.125 69.978 68.868 -0.026 0.000 1.004 71 T HN 0.563 nan 8.240 nan 0.000 0.455 72 L N 2.315 123.550 121.223 0.019 0.000 2.317 72 L HA 0.770 5.109 4.340 -0.002 0.000 0.281 72 L C -0.272 176.640 176.870 0.071 0.000 1.024 72 L CA -0.748 54.122 54.840 0.051 0.000 0.810 72 L CB 1.228 43.323 42.059 0.059 0.000 1.240 72 L HN 0.526 nan 8.230 nan 0.000 0.427 73 K N 1.612 122.081 120.400 0.115 0.000 2.182 73 K HA 0.620 4.939 4.320 -0.002 0.000 0.262 73 K C -0.952 175.711 176.600 0.106 0.000 0.957 73 K CA -0.447 55.940 56.287 0.167 0.000 0.842 73 K CB 1.529 34.198 32.500 0.282 0.000 1.099 73 K HN 0.886 nan 8.250 nan 0.000 0.438 74 T N 1.635 116.234 114.554 0.074 0.000 2.824 74 T HA 0.661 5.010 4.350 -0.002 0.000 0.280 74 T C -0.174 174.542 174.700 0.027 0.000 0.995 74 T CA -0.504 61.576 62.100 -0.034 0.000 1.009 74 T CB 1.656 70.527 68.868 0.005 0.000 0.955 74 T HN 0.864 nan 8.240 nan 0.000 0.452 75 G N 1.510 110.240 108.800 -0.117 0.000 2.529 75 G HA2 0.340 4.299 3.960 -0.002 0.000 0.238 75 G HA3 0.340 4.299 3.960 -0.002 0.000 0.238 75 G C -1.815 173.074 174.900 -0.018 0.000 1.207 75 G CA -0.525 44.611 45.100 0.061 0.000 0.928 75 G HN 0.613 nan 8.290 nan 0.000 0.495 76 D N 0.572 121.040 120.400 0.113 0.000 2.198 76 D HA 0.556 5.195 4.640 -0.002 0.000 0.245 76 D C 1.263 177.624 176.300 0.102 0.000 1.079 76 D CA 0.227 54.259 54.000 0.053 0.000 0.854 76 D CB 2.019 42.849 40.800 0.049 0.000 1.148 76 D HN 0.438 nan 8.370 nan 0.000 0.456 77 A N 4.501 127.315 122.820 -0.011 0.000 1.841 77 A HA -0.100 4.219 4.320 -0.002 0.000 0.214 77 A C 2.290 179.898 177.584 0.039 0.000 1.195 77 A CA 0.775 52.813 52.037 0.002 0.000 0.611 77 A CB -0.681 18.250 19.000 -0.115 0.000 0.835 77 A HN 0.723 nan 8.150 nan 0.000 0.443 78 L N -0.553 120.656 121.223 -0.024 0.000 2.131 78 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 78 L C 2.699 179.561 176.870 -0.015 0.000 1.092 78 L CA 1.036 55.851 54.840 -0.041 0.000 0.759 78 L CB -0.571 41.438 42.059 -0.083 0.000 0.903 78 L HN 0.553 nan 8.230 nan 0.000 0.435 79 G N -0.850 107.958 108.800 0.014 0.000 2.402 79 G HA2 -0.185 3.773 3.960 -0.002 0.000 0.216 79 G HA3 -0.185 3.773 3.960 -0.002 0.000 0.216 79 G C 1.520 176.433 174.900 0.021 0.000 1.162 79 G CA 0.591 45.701 45.100 0.017 0.000 0.777 79 G HN 0.488 nan 8.290 nan 0.000 0.539 80 G N 0.512 109.364 108.800 0.088 0.000 2.470 80 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.220 80 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.220 80 G C 1.680 176.560 174.900 -0.035 0.000 1.121 80 G CA 0.500 45.594 45.100 -0.010 0.000 0.766 80 G HN 0.436 nan 8.290 nan 0.000 0.553 81 L N -0.049 121.177 121.223 0.006 0.000 2.307 81 L HA 0.111 4.450 4.340 -0.002 0.000 0.211 81 L C 2.199 179.051 176.870 -0.031 0.000 1.099 81 L CA 0.359 55.191 54.840 -0.013 0.000 0.816 81 L CB -0.078 41.973 42.059 -0.012 0.000 0.952 81 L HN -0.004 nan 8.230 nan 0.000 0.455 82 D N 1.080 121.460 120.400 -0.033 0.000 2.084 82 D HA -0.168 4.471 4.640 -0.002 0.000 0.196 82 D C 1.764 178.039 176.300 -0.041 0.000 0.985 82 D CA 1.259 55.236 54.000 -0.038 0.000 0.826 82 D CB -0.103 40.675 40.800 -0.037 0.000 0.978 82 D HN 0.381 nan 8.370 nan 0.000 0.456 83 K N 0.662 121.033 120.400 -0.048 0.000 2.522 83 K HA 0.059 4.378 4.320 -0.002 0.000 0.194 83 K C 1.545 178.108 176.600 -0.063 0.000 1.026 83 K CA 0.024 56.277 56.287 -0.055 0.000 1.119 83 K CB 0.078 32.540 32.500 -0.063 0.000 0.856 83 K HN 0.059 nan 8.250 nan 0.000 0.513 84 L N 0.993 122.182 121.223 -0.056 0.000 2.313 84 L HA 0.015 4.354 4.340 -0.002 0.000 0.214 84 L C 2.252 179.101 176.870 -0.035 0.000 1.119 84 L CA 1.201 56.012 54.840 -0.048 0.000 0.809 84 L CB -0.387 41.651 42.059 -0.036 0.000 0.933 84 L HN 0.256 nan 8.230 nan 0.000 0.449 85 S N -0.680 115.000 115.700 -0.033 0.000 2.356 85 S HA -0.176 4.293 4.470 -0.002 0.000 0.223 85 S C 1.955 176.540 174.600 -0.025 0.000 1.032 85 S CA 1.793 59.976 58.200 -0.027 0.000 1.005 85 S CB -0.446 62.737 63.200 -0.027 0.000 0.867 85 S HN 0.498 nan 8.310 nan 0.000 0.449 86 L N 1.884 123.090 121.223 -0.029 0.000 2.023 86 L HA 0.032 4.371 4.340 -0.002 0.000 0.205 86 L C 1.798 178.651 176.870 -0.028 0.000 1.073 86 L CA 2.176 57.000 54.840 -0.027 0.000 0.745 86 L CB -0.983 41.058 42.059 -0.029 0.000 0.900 86 L HN 0.184 nan 8.230 nan 0.000 0.435 87 D N -0.476 119.902 120.400 -0.036 0.000 2.218 87 D HA -0.202 4.437 4.640 -0.002 0.000 0.204 87 D C 1.825 178.109 176.300 -0.026 0.000 0.976 87 D CA 1.176 55.153 54.000 -0.038 0.000 0.853 87 D CB -0.176 40.590 40.800 -0.057 0.000 0.939 87 D HN 0.584 nan 8.370 nan 0.000 0.481 88 N N 0.377 119.064 118.700 -0.022 0.000 2.331 88 N HA -0.113 4.626 4.740 -0.002 0.000 0.180 88 N C 1.082 176.588 175.510 -0.006 0.000 1.019 88 N CA 0.239 53.282 53.050 -0.011 0.000 0.881 88 N CB 0.167 38.649 38.487 -0.009 0.000 0.972 88 N HN 0.119 nan 8.380 nan 0.000 0.435 89 Q N 0.340 120.134 119.800 -0.009 0.000 2.297 89 Q HA 0.064 4.403 4.340 -0.002 0.000 0.265 89 Q C -0.215 175.782 176.000 -0.006 0.000 0.904 89 Q CA -0.003 55.796 55.803 -0.006 0.000 0.969 89 Q CB 0.049 28.783 28.738 -0.007 0.000 1.115 89 Q HN 0.519 nan 8.270 nan 0.000 0.433 90 N N -2.809 115.887 118.700 -0.006 0.000 2.223 90 N HA 0.038 4.776 4.740 -0.002 0.000 0.309 90 N C 0.733 176.241 175.510 -0.004 0.000 0.844 90 N CA 0.688 53.735 53.050 -0.005 0.000 0.672 90 N CB 0.573 39.055 38.487 -0.008 0.000 2.157 90 N HN 0.138 nan 8.380 nan 0.000 0.984 91 G N 0.887 109.684 108.800 -0.005 0.000 2.157 91 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.114 91 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.114 91 G C -1.090 173.805 174.900 -0.007 0.000 1.041 91 G CA -0.325 44.773 45.100 -0.003 0.000 0.714 91 G HN 0.292 nan 8.290 nan 0.000 0.492 92 N N 0.795 119.487 118.700 -0.015 0.000 3.301 92 N HA 0.493 5.232 4.740 -0.002 0.000 0.289 92 N C 0.150 175.641 175.510 -0.033 0.000 1.343 92 N CA 0.270 53.307 53.050 -0.022 0.000 1.136 92 N CB 1.444 39.917 38.487 -0.025 0.000 1.402 92 N HN 0.822 nan 8.380 nan 0.000 0.516 93 V N -2.016 117.884 119.914 -0.024 0.000 3.001 93 V HA 0.796 4.915 4.120 -0.002 0.000 0.314 93 V C -2.307 173.778 176.094 -0.016 0.000 1.099 93 V CA -2.128 60.154 62.300 -0.030 0.000 0.989 93 V CB 1.943 33.759 31.823 -0.012 0.000 1.040 93 V HN 0.078 nan 8.190 nan 0.000 0.434 94 P HA 0.365 nan 4.420 nan 0.000 0.276 94 P C -0.138 177.194 177.300 0.053 0.000 1.244 94 P CA -0.164 62.955 63.100 0.031 0.000 0.801 94 P CB 1.092 32.834 31.700 0.071 0.000 1.006 95 D N -0.190 120.245 120.400 0.059 0.000 2.077 95 D HA -0.020 4.619 4.640 -0.002 0.000 0.196 95 D C 0.395 176.755 176.300 0.100 0.000 0.986 95 D CA 1.431 55.470 54.000 0.065 0.000 0.829 95 D CB 0.101 40.928 40.800 0.045 0.000 0.983 95 D HN 0.103 nan 8.370 nan 0.000 0.453 96 V N 1.970 121.959 119.914 0.126 0.000 2.555 96 V HA 0.417 4.536 4.120 -0.002 0.000 0.302 96 V C 0.154 176.375 176.094 0.213 0.000 1.038 96 V CA -0.550 61.845 62.300 0.159 0.000 0.887 96 V CB 1.832 33.736 31.823 0.135 0.000 0.991 96 V HN 0.132 nan 8.190 nan 0.000 0.434 97 M N 3.699 123.462 119.600 0.272 0.000 2.664 97 M HA 0.743 5.222 4.480 -0.002 0.000 0.279 97 M C -1.032 175.493 176.300 0.375 0.000 1.275 97 M CA -0.764 54.734 55.300 0.331 0.000 0.829 97 M CB 2.535 35.308 32.600 0.288 0.000 1.727 97 M HN 0.580 nan 8.290 nan 0.000 0.459 98 M N 1.904 121.639 119.600 0.225 0.000 2.478 98 M HA 0.871 5.350 4.480 -0.002 0.000 0.327 98 M C -1.582 174.651 176.300 -0.112 0.000 1.187 98 M CA -0.193 55.054 55.300 -0.088 0.000 1.022 98 M CB 1.772 34.105 32.600 -0.445 0.000 1.629 98 M HN 0.957 nan 8.290 nan 0.000 0.461 99 A N 4.636 127.341 122.820 -0.192 0.000 2.547 99 A HA 0.807 5.126 4.320 -0.002 0.000 0.297 99 A C -3.018 174.423 177.584 -0.239 0.000 1.056 99 A CA -1.286 50.660 52.037 -0.151 0.000 0.688 99 A CB 1.328 20.297 19.000 -0.052 0.000 1.282 99 A HN 0.566 nan 8.150 nan 0.000 0.400 100 P HA 0.134 nan 4.420 nan 0.000 0.271 100 P C 0.226 177.441 177.300 -0.142 0.000 1.218 100 P CA 0.277 63.222 63.100 -0.258 0.000 0.780 100 P CB 0.334 31.923 31.700 -0.185 0.000 0.901 101 Y N 1.232 121.534 120.300 0.003 0.000 2.114 101 Y HA -0.313 4.236 4.550 -0.002 0.000 0.282 101 Y C 2.526 178.447 175.900 0.035 0.000 1.165 101 Y CA 1.688 59.810 58.100 0.038 0.000 1.148 101 Y CB -0.757 37.750 38.460 0.079 0.000 0.972 101 Y HN 0.453 nan 8.280 nan 0.000 0.504 102 D N 0.366 120.873 120.400 0.178 0.000 2.133 102 D HA -0.222 4.417 4.640 -0.002 0.000 0.195 102 D C 1.718 178.057 176.300 0.064 0.000 0.997 102 D CA 1.336 55.402 54.000 0.110 0.000 0.840 102 D CB -0.526 40.316 40.800 0.070 0.000 0.947 102 D HN 0.305 nan 8.370 nan 0.000 0.452 103 R N 0.605 121.119 120.500 0.022 0.000 2.148 103 R HA 0.028 4.367 4.340 -0.002 0.000 0.223 103 R C 2.660 178.967 176.300 0.012 0.000 1.088 103 R CA 0.232 56.328 56.100 -0.006 0.000 0.985 103 R CB -0.788 29.488 30.300 -0.041 0.000 0.880 103 R HN 0.255 nan 8.270 nan 0.000 0.451 104 V N 0.404 120.353 119.914 0.057 0.000 2.261 104 V HA -0.157 3.962 4.120 -0.002 0.000 0.246 104 V C 2.490 178.613 176.094 0.047 0.000 1.047 104 V CA 2.192 64.544 62.300 0.086 0.000 1.015 104 V CB -1.127 30.808 31.823 0.186 0.000 0.642 104 V HN 0.409 nan 8.190 nan 0.000 0.446 105 G N -0.095 108.753 108.800 0.080 0.000 2.462 105 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.220 105 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.220 105 G C 1.837 176.732 174.900 -0.009 0.000 1.121 105 G CA 1.519 46.652 45.100 0.055 0.000 0.758 105 G HN 0.642 nan 8.290 nan 0.000 0.559 106 S N 0.512 116.206 115.700 -0.009 0.000 2.327 106 S HA 0.092 4.561 4.470 -0.002 0.000 0.213 106 S C 2.307 176.859 174.600 -0.080 0.000 1.032 106 S CA 0.673 58.858 58.200 -0.026 0.000 0.960 106 S CB -0.624 62.574 63.200 -0.003 0.000 0.900 106 S HN 0.204 nan 8.310 nan 0.000 0.469 107 L N 1.969 123.143 121.223 -0.083 0.000 2.187 107 L HA -0.021 4.318 4.340 -0.002 0.000 0.213 107 L C 2.911 179.647 176.870 -0.223 0.000 1.100 107 L CA 1.080 55.856 54.840 -0.108 0.000 0.765 107 L CB -1.485 40.534 42.059 -0.067 0.000 0.904 107 L HN 0.591 nan 8.230 nan 0.000 0.437 108 G N -0.076 108.507 108.800 -0.361 0.000 2.587 108 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.217 108 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.217 108 G C 1.653 176.150 174.900 -0.671 0.000 1.240 108 G CA 1.074 45.612 45.100 -0.936 0.000 0.794 108 G HN 0.397 nan 8.290 nan 0.000 0.580 109 S N 0.638 116.133 115.700 -0.341 0.000 2.419 109 S HA -0.126 4.342 4.470 -0.002 0.000 0.235 109 S C 1.776 176.308 174.600 -0.112 0.000 1.019 109 S CA 1.345 59.451 58.200 -0.156 0.000 0.982 109 S CB -0.270 62.888 63.200 -0.070 0.000 0.789 109 S HN 0.427 nan 8.310 nan 0.000 0.490 110 D N 0.644 120.970 120.400 -0.123 0.000 2.378 110 D HA 0.117 4.755 4.640 -0.002 0.000 0.227 110 D C 1.423 177.685 176.300 -0.065 0.000 1.012 110 D CA 0.638 54.593 54.000 -0.075 0.000 0.905 110 D CB -0.656 40.104 40.800 -0.067 0.000 0.895 110 D HN 0.412 nan 8.370 nan 0.000 0.532 111 G N 0.694 109.444 108.800 -0.084 0.000 2.180 111 G HA2 -0.419 3.540 3.960 -0.002 0.000 0.263 111 G HA3 -0.419 3.540 3.960 -0.002 0.000 0.263 111 G C 1.127 176.015 174.900 -0.020 0.000 0.989 111 G CA 0.886 45.967 45.100 -0.031 0.000 0.692 111 G HN 0.427 nan 8.290 nan 0.000 0.526 112 Q N -0.907 118.861 119.800 -0.052 0.000 2.389 112 Q HA 0.448 4.787 4.340 -0.002 0.000 0.204 112 Q C 1.132 177.135 176.000 0.005 0.000 0.944 112 Q CA 0.637 56.425 55.803 -0.025 0.000 0.908 112 Q CB 0.138 28.853 28.738 -0.039 0.000 1.002 112 Q HN 0.646 nan 8.270 nan 0.000 0.493 113 L N 0.032 121.261 121.223 0.009 0.000 2.346 113 L HA 0.436 4.775 4.340 -0.002 0.000 0.276 113 L C -0.200 176.827 176.870 0.261 0.000 1.006 113 L CA -0.817 54.094 54.840 0.117 0.000 0.817 113 L CB 2.056 44.188 42.059 0.121 0.000 1.272 113 L HN -0.144 nan 8.230 nan 0.000 0.421 114 S N 1.486 117.307 115.700 0.202 0.000 2.563 114 S HA 0.035 4.504 4.470 -0.002 0.000 0.284 114 S C 0.034 174.750 174.600 0.194 0.000 1.331 114 S CA -0.308 57.999 58.200 0.178 0.000 1.047 114 S CB 0.337 63.605 63.200 0.113 0.000 0.859 114 S HN 0.455 nan 8.310 nan 0.000 0.514 115 E N 1.052 121.288 120.200 0.060 0.000 2.392 115 E HA 0.196 4.545 4.350 -0.002 0.000 0.264 115 E C -0.844 175.723 176.600 -0.054 0.000 1.024 115 E CA -0.096 56.221 56.400 -0.138 0.000 0.903 115 E CB 0.738 30.332 29.700 -0.176 0.000 0.963 115 E HN 0.230 nan 8.360 nan 0.000 0.432 116 V N 3.956 123.819 119.914 -0.085 0.000 2.555 116 V HA 0.229 4.348 4.120 -0.002 0.000 0.302 116 V C -0.133 175.949 176.094 -0.021 0.000 1.038 116 V CA -0.820 61.477 62.300 -0.005 0.000 0.887 116 V CB 1.812 33.668 31.823 0.055 0.000 0.991 116 V HN 0.516 nan 8.190 nan 0.000 0.434 117 K N 4.043 124.447 120.400 0.007 0.000 2.211 117 K HA 0.469 4.788 4.320 -0.002 0.000 0.275 117 K C -1.245 175.370 176.600 0.026 0.000 1.024 117 K CA -0.872 55.419 56.287 0.008 0.000 0.887 117 K CB 1.756 34.263 32.500 0.012 0.000 1.084 117 K HN 0.283 nan 8.250 nan 0.000 0.463 118 L N 3.546 124.783 121.223 0.022 0.000 2.334 118 L HA 0.070 4.409 4.340 -0.002 0.000 0.286 118 L C 0.713 177.602 176.870 0.032 0.000 1.108 118 L CA 0.183 55.043 54.840 0.033 0.000 0.875 118 L CB -0.219 41.858 42.059 0.030 0.000 1.246 118 L HN 0.627 nan 8.230 nan 0.000 0.439 119 S N 0.815 116.538 115.700 0.038 0.000 2.600 119 S HA 0.172 4.640 4.470 -0.002 0.000 0.265 119 S C 0.842 175.461 174.600 0.033 0.000 1.325 119 S CA -0.606 57.616 58.200 0.037 0.000 1.002 119 S CB 1.013 64.240 63.200 0.045 0.000 0.921 119 S HN 0.534 nan 8.310 nan 0.000 0.554 120 D N 1.742 122.159 120.400 0.029 0.000 2.117 120 D HA 0.046 4.685 4.640 -0.002 0.000 0.197 120 D C 2.131 178.445 176.300 0.023 0.000 0.987 120 D CA 1.637 55.652 54.000 0.024 0.000 0.829 120 D CB -1.011 39.803 40.800 0.022 0.000 0.961 120 D HN 0.781 nan 8.370 nan 0.000 0.460 121 G N 0.420 109.236 108.800 0.026 0.000 2.501 121 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.220 121 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.220 121 G C 1.566 176.473 174.900 0.012 0.000 1.114 121 G CA 0.899 46.009 45.100 0.018 0.000 0.757 121 G HN 0.384 nan 8.290 nan 0.000 0.559 122 A N 0.220 123.055 122.820 0.025 0.000 2.014 122 A HA 0.179 4.498 4.320 -0.002 0.000 0.218 122 A C 1.541 179.141 177.584 0.026 0.000 1.163 122 A CA 1.192 53.249 52.037 0.032 0.000 0.652 122 A CB -0.105 18.925 19.000 0.050 0.000 0.808 122 A HN 0.227 nan 8.150 nan 0.000 0.449 123 K N 0.891 121.304 120.400 0.021 0.000 3.244 123 K HA -0.128 4.191 4.320 -0.002 0.000 0.270 123 K C 0.110 176.721 176.600 0.019 0.000 1.016 123 K CA 1.091 57.387 56.287 0.016 0.000 0.754 123 K CB -2.719 29.785 32.500 0.007 0.000 1.326 123 K HN 0.847 nan 8.250 nan 0.000 0.465 124 T N -1.414 113.155 114.554 0.025 0.000 2.881 124 T HA 0.557 4.906 4.350 -0.002 0.000 0.278 124 T C 0.337 175.053 174.700 0.026 0.000 0.982 124 T CA -0.522 61.594 62.100 0.027 0.000 0.989 124 T CB 2.025 70.913 68.868 0.033 0.000 1.058 124 T HN 0.272 nan 8.240 nan 0.000 0.529 125 D N -0.842 119.577 120.400 0.032 0.000 2.654 125 D HA 0.334 4.973 4.640 -0.002 0.000 0.255 125 D C 0.422 176.744 176.300 0.036 0.000 1.101 125 D CA -0.856 53.165 54.000 0.035 0.000 1.116 125 D CB 0.143 40.969 40.800 0.044 0.000 1.348 125 D HN 0.371 nan 8.370 nan 0.000 0.609 126 D N -0.508 119.912 120.400 0.034 0.000 2.116 126 D HA -0.219 4.420 4.640 -0.002 0.000 0.193 126 D C 1.772 178.090 176.300 0.031 0.000 0.998 126 D CA 2.439 56.455 54.000 0.027 0.000 0.836 126 D CB -0.523 40.290 40.800 0.022 0.000 0.951 126 D HN 0.586 nan 8.370 nan 0.000 0.449 127 T N -0.019 114.568 114.554 0.056 0.000 2.777 127 T HA -0.143 4.206 4.350 -0.002 0.000 0.266 127 T C 2.076 176.811 174.700 0.059 0.000 1.040 127 T CA 2.714 64.856 62.100 0.070 0.000 1.141 127 T CB -0.353 68.590 68.868 0.125 0.000 0.868 127 T HN 0.269 nan 8.240 nan 0.000 0.444 128 T N -1.128 113.467 114.554 0.069 0.000 2.942 128 T HA 0.125 4.474 4.350 -0.002 0.000 0.265 128 T C 2.043 176.705 174.700 -0.062 0.000 1.062 128 T CA 1.086 63.173 62.100 -0.021 0.000 1.139 128 T CB -0.367 68.510 68.868 0.015 0.000 0.883 128 T HN 0.409 nan 8.240 nan 0.000 0.468 129 K N 0.823 121.217 120.400 -0.009 0.000 2.063 129 K HA -0.081 4.238 4.320 -0.002 0.000 0.208 129 K C 2.695 179.287 176.600 -0.013 0.000 1.048 129 K CA 1.345 57.632 56.287 -0.001 0.000 0.928 129 K CB -0.404 32.103 32.500 0.012 0.000 0.713 129 K HN 0.352 nan 8.250 nan 0.000 0.442 130 S N 0.476 116.164 115.700 -0.020 0.000 2.382 130 S HA -0.059 4.410 4.470 -0.002 0.000 0.228 130 S C 1.769 176.344 174.600 -0.043 0.000 1.027 130 S CA 0.946 59.137 58.200 -0.015 0.000 0.991 130 S CB -0.112 63.084 63.200 -0.006 0.000 0.823 130 S HN 0.262 nan 8.310 nan 0.000 0.469 131 L N 1.320 122.453 121.223 -0.150 0.000 2.217 131 L HA 0.015 4.354 4.340 -0.002 0.000 0.211 131 L C 1.947 178.741 176.870 -0.127 0.000 1.107 131 L CA 0.832 55.508 54.840 -0.273 0.000 0.783 131 L CB -0.286 41.264 42.059 -0.849 0.000 0.919 131 L HN 0.366 nan 8.230 nan 0.000 0.442 132 V N -5.735 114.150 119.914 -0.048 0.000 3.596 132 V HA 0.166 4.285 4.120 -0.002 0.000 0.289 132 V C 0.652 176.833 176.094 0.144 0.000 1.336 132 V CA -0.211 62.162 62.300 0.121 0.000 1.137 132 V CB -0.521 31.392 31.823 0.151 0.000 0.966 132 V HN 0.133 nan 8.190 nan 0.000 0.428 133 T N 2.621 117.236 114.554 0.101 0.000 2.767 133 T HA 0.771 5.120 4.350 -0.002 0.000 0.288 133 T C 0.560 175.355 174.700 0.159 0.000 0.963 133 T CA 0.486 62.659 62.100 0.122 0.000 1.019 133 T CB 1.538 70.446 68.868 0.067 0.000 0.923 133 T HN 0.676 nan 8.240 nan 0.000 0.468 134 A N 2.522 125.490 122.820 0.246 0.000 2.445 134 A HA 0.762 5.081 4.320 -0.002 0.000 0.270 134 A C 1.573 179.238 177.584 0.135 0.000 1.495 134 A CA -0.034 52.117 52.037 0.189 0.000 0.840 134 A CB -0.420 18.696 19.000 0.194 0.000 1.472 134 A HN 0.902 nan 8.150 nan 0.000 0.541 135 A N -1.127 121.754 122.820 0.101 0.000 2.337 135 A HA 0.155 4.474 4.320 -0.002 0.000 0.227 135 A C 1.119 178.748 177.584 0.075 0.000 1.259 135 A CA 0.600 52.679 52.037 0.071 0.000 0.870 135 A CB -1.013 18.013 19.000 0.044 0.000 0.927 135 A HN 0.751 nan 8.150 nan 0.000 0.497 136 N N 0.718 119.488 118.700 0.117 0.000 2.171 136 N HA 0.044 4.783 4.740 -0.002 0.000 0.184 136 N C 1.106 176.658 175.510 0.070 0.000 1.021 136 N CA 1.272 54.387 53.050 0.108 0.000 0.854 136 N CB -0.109 38.480 38.487 0.170 0.000 0.994 136 N HN 0.385 nan 8.380 nan 0.000 0.426 137 G N 0.617 109.455 108.800 0.063 0.000 2.504 137 G HA2 0.351 4.310 3.960 -0.002 0.000 0.326 137 G HA3 0.351 4.310 3.960 -0.002 0.000 0.326 137 G C -0.353 174.585 174.900 0.064 0.000 1.073 137 G CA -0.523 44.628 45.100 0.086 0.000 1.030 137 G HN 0.049 nan 8.290 nan 0.000 0.448 138 K N 0.618 121.067 120.400 0.082 0.000 2.646 138 K HA 0.670 4.989 4.320 -0.002 0.000 0.270 138 K C -0.510 175.992 176.600 -0.163 0.000 1.026 138 K CA -0.765 55.467 56.287 -0.092 0.000 1.043 138 K CB 1.591 33.956 32.500 -0.225 0.000 1.383 138 K HN 0.209 nan 8.250 nan 0.000 0.513 139 V N 1.354 121.019 119.914 -0.416 0.000 2.588 139 V HA 0.223 4.342 4.120 -0.002 0.000 0.304 139 V C -1.227 174.591 176.094 -0.460 0.000 1.042 139 V CA -0.505 61.647 62.300 -0.247 0.000 0.877 139 V CB 1.205 32.969 31.823 -0.098 0.000 0.996 139 V HN 0.696 nan 8.190 nan 0.000 0.425 140 Y N 2.272 122.616 120.300 0.072 0.000 2.626 140 Y HA 0.651 5.199 4.550 -0.002 0.000 0.248 140 Y C 0.988 176.946 175.900 0.098 0.000 1.147 140 Y CA -0.161 57.986 58.100 0.077 0.000 1.219 140 Y CB 1.412 39.913 38.460 0.069 0.000 1.279 140 Y HN 0.683 nan 8.280 nan 0.000 0.541 141 G N 0.189 109.118 108.800 0.216 0.000 2.696 141 G HA2 0.676 4.635 3.960 -0.002 0.000 0.295 141 G HA3 0.676 4.635 3.960 -0.002 0.000 0.295 141 G C -1.643 173.367 174.900 0.182 0.000 1.398 141 G CA -0.791 44.434 45.100 0.208 0.000 0.920 141 G HN 0.105 nan 8.290 nan 0.000 0.492 142 A N 1.957 124.898 122.820 0.201 0.000 2.285 142 A HA 0.810 5.129 4.320 -0.002 0.000 0.310 142 A C -2.631 175.071 177.584 0.197 0.000 1.266 142 A CA -1.568 50.584 52.037 0.192 0.000 0.832 142 A CB 1.170 20.291 19.000 0.202 0.000 1.163 142 A HN 0.368 nan 8.150 nan 0.000 0.499 143 P HA 0.131 nan 4.420 nan 0.000 0.260 143 P C 0.609 177.977 177.300 0.114 0.000 1.185 143 P CA 0.856 64.097 63.100 0.236 0.000 0.763 143 P CB 1.211 33.023 31.700 0.187 0.000 0.776 144 A N 3.675 126.482 122.820 -0.021 0.000 1.988 144 A HA 0.259 4.578 4.320 -0.002 0.000 0.201 144 A C 0.393 177.920 177.584 -0.095 0.000 1.410 144 A CA 0.786 52.754 52.037 -0.116 0.000 0.832 144 A CB 0.207 18.882 19.000 -0.542 0.000 0.981 144 A HN 0.375 nan 8.150 nan 0.000 0.492 145 V N 1.488 121.318 119.914 -0.140 0.000 2.656 145 V HA 0.511 4.630 4.120 -0.002 0.000 0.307 145 V C -0.648 175.431 176.094 -0.026 0.000 1.051 145 V CA -0.575 61.667 62.300 -0.097 0.000 0.893 145 V CB 1.612 33.356 31.823 -0.131 0.000 0.999 145 V HN 0.535 nan 8.190 nan 0.000 0.426 146 I N 1.540 122.083 120.570 -0.045 0.000 2.648 146 I HA 0.986 5.155 4.170 -0.002 0.000 0.304 146 I C -0.480 175.673 176.117 0.060 0.000 1.009 146 I CA -0.372 60.897 61.300 -0.051 0.000 1.114 146 I CB 2.095 39.712 38.000 -0.638 0.000 1.293 146 I HN 0.888 nan 8.210 nan 0.000 0.449 147 E N 3.044 123.405 120.200 0.268 0.000 2.378 147 E HA 0.582 4.931 4.350 -0.002 0.000 0.283 147 E C -1.640 175.227 176.600 0.446 0.000 0.979 147 E CA -0.901 55.687 56.400 0.313 0.000 0.795 147 E CB 1.706 31.587 29.700 0.302 0.000 1.221 147 E HN 0.736 nan 8.360 nan 0.000 0.428 148 S N 2.396 118.297 115.700 0.335 0.000 2.667 148 S HA 0.565 5.033 4.470 -0.002 0.000 0.292 148 S C -0.618 174.055 174.600 0.121 0.000 1.126 148 S CA -0.849 57.513 58.200 0.269 0.000 0.881 148 S CB 0.989 64.329 63.200 0.234 0.000 1.132 148 S HN 0.547 nan 8.310 nan 0.000 0.492 149 L N 2.422 123.678 121.223 0.055 0.000 2.467 149 L HA 0.483 4.822 4.340 -0.002 0.000 0.270 149 L C 0.193 176.994 176.870 -0.115 0.000 1.205 149 L CA -0.217 54.565 54.840 -0.097 0.000 0.828 149 L CB 0.924 42.896 42.059 -0.144 0.000 1.101 149 L HN 0.635 nan 8.230 nan 0.000 0.479 150 V N 0.453 120.253 119.914 -0.190 0.000 3.103 150 V HA 0.568 4.687 4.120 -0.002 0.000 0.311 150 V C -0.666 175.279 176.094 -0.249 0.000 1.322 150 V CA -1.072 61.093 62.300 -0.225 0.000 1.063 150 V CB 2.075 33.717 31.823 -0.302 0.000 1.090 150 V HN 0.779 nan 8.190 nan 0.000 0.462 151 M N 1.601 121.048 119.600 -0.255 0.000 2.205 151 M HA 0.602 5.081 4.480 -0.002 0.000 0.344 151 M C -2.030 174.137 176.300 -0.223 0.000 1.085 151 M CA -0.474 54.713 55.300 -0.189 0.000 1.001 151 M CB 1.290 33.802 32.600 -0.147 0.000 1.626 151 M HN 0.796 nan 8.290 nan 0.000 0.442 152 Y N 4.721 124.929 120.300 -0.154 0.000 2.323 152 Y HA 0.475 5.024 4.550 -0.002 0.000 0.331 152 Y C -0.760 175.151 175.900 0.019 0.000 1.092 152 Y CA -0.295 57.703 58.100 -0.171 0.000 1.150 152 Y CB 0.902 38.984 38.460 -0.630 0.000 1.200 152 Y HN 0.587 nan 8.280 nan 0.000 0.472 153 Y N 0.059 120.495 120.300 0.228 0.000 2.477 153 Y HA 0.523 5.072 4.550 -0.002 0.000 0.347 153 Y C -0.795 175.275 175.900 0.284 0.000 0.981 153 Y CA -1.650 56.600 58.100 0.250 0.000 1.033 153 Y CB 1.096 39.604 38.460 0.080 0.000 1.245 153 Y HN 0.505 nan 8.280 nan 0.000 0.455 154 N N 2.876 121.698 118.700 0.203 0.000 2.442 154 N HA 0.103 4.842 4.740 -0.002 0.000 0.265 154 N C 0.223 175.751 175.510 0.030 0.000 1.138 154 N CA -0.009 53.001 53.050 -0.066 0.000 0.956 154 N CB 1.139 39.487 38.487 -0.232 0.000 1.067 154 N HN 0.880 nan 8.380 nan 0.000 0.474 155 K N 1.802 122.170 120.400 -0.053 0.000 2.296 155 K HA -0.013 4.306 4.320 -0.002 0.000 0.200 155 K C 0.236 176.851 176.600 0.024 0.000 1.048 155 K CA 0.618 56.911 56.287 0.011 0.000 0.966 155 K CB 0.387 32.850 32.500 -0.062 0.000 0.754 155 K HN 0.549 nan 8.250 nan 0.000 0.466 156 D N 0.805 121.199 120.400 -0.011 0.000 2.310 156 D HA -0.082 4.557 4.640 -0.002 0.000 0.212 156 D C 1.679 178.000 176.300 0.035 0.000 0.965 156 D CA 0.931 54.929 54.000 -0.003 0.000 0.879 156 D CB 0.267 41.048 40.800 -0.032 0.000 0.921 156 D HN 0.203 nan 8.370 nan 0.000 0.510 157 L N -0.344 120.923 121.223 0.073 0.000 2.349 157 L HA 0.108 4.447 4.340 -0.002 0.000 0.200 157 L C 0.587 177.557 176.870 0.168 0.000 1.064 157 L CA 0.285 55.213 54.840 0.148 0.000 0.821 157 L CB 0.409 42.602 42.059 0.223 0.000 1.027 157 L HN -0.230 nan 8.230 nan 0.000 0.476 158 V N -0.867 119.148 119.914 0.169 0.000 2.815 158 V HA 0.294 4.413 4.120 -0.002 0.000 0.314 158 V C 0.450 176.632 176.094 0.147 0.000 1.064 158 V CA -0.917 61.473 62.300 0.150 0.000 0.952 158 V CB 2.034 33.933 31.823 0.128 0.000 1.020 158 V HN 0.089 nan 8.190 nan 0.000 0.439 159 K N 0.813 121.270 120.400 0.095 0.000 2.044 159 K HA 0.111 4.430 4.320 -0.002 0.000 0.204 159 K C -0.212 176.449 176.600 0.100 0.000 1.045 159 K CA 0.889 57.227 56.287 0.085 0.000 0.951 159 K CB 0.141 32.669 32.500 0.047 0.000 0.738 159 K HN 0.833 nan 8.250 nan 0.000 0.443 160 D N -0.069 120.345 120.400 0.024 0.000 2.326 160 D HA 0.370 5.009 4.640 -0.002 0.000 0.248 160 D C -0.804 175.329 176.300 -0.278 0.000 1.001 160 D CA -0.599 53.369 54.000 -0.054 0.000 0.961 160 D CB 0.988 41.750 40.800 -0.063 0.000 1.183 160 D HN 0.131 nan 8.370 nan 0.000 0.502 161 A N 0.721 123.218 122.820 -0.538 0.000 2.407 161 A HA 0.473 4.792 4.320 -0.002 0.000 0.248 161 A C -2.165 175.131 177.584 -0.479 0.000 1.082 161 A CA -0.981 50.484 52.037 -0.954 0.000 0.785 161 A CB -0.387 18.071 19.000 -0.904 0.000 1.020 161 A HN 0.394 nan 8.150 nan 0.000 0.489 162 P HA 0.150 nan 4.420 nan 0.000 0.271 162 P C 0.396 177.532 177.300 -0.273 0.000 1.233 162 P CA -0.209 62.714 63.100 -0.296 0.000 0.764 162 P CB 0.710 32.220 31.700 -0.317 0.000 0.825 163 K N 0.986 121.272 120.400 -0.190 0.000 2.116 163 K HA 0.041 4.360 4.320 -0.002 0.000 0.203 163 K C 1.085 177.609 176.600 -0.127 0.000 1.052 163 K CA 1.259 57.459 56.287 -0.145 0.000 0.952 163 K CB -0.093 32.349 32.500 -0.096 0.000 0.729 163 K HN 0.591 nan 8.250 nan 0.000 0.446 164 T N -3.621 110.865 114.554 -0.113 0.000 2.910 164 T HA 0.366 4.714 4.350 -0.002 0.000 0.287 164 T C 0.930 175.571 174.700 -0.099 0.000 1.050 164 T CA -0.738 61.333 62.100 -0.050 0.000 1.011 164 T CB 0.645 69.526 68.868 0.021 0.000 1.195 164 T HN -0.110 nan 8.240 nan 0.000 0.540 165 F N 0.575 120.511 119.950 -0.023 0.000 2.325 165 F HA 0.170 4.696 4.527 -0.002 0.000 0.299 165 F C 2.859 178.728 175.800 0.115 0.000 1.090 165 F CA 1.074 59.095 58.000 0.035 0.000 1.392 165 F CB -0.634 38.443 39.000 0.127 0.000 1.053 165 F HN 0.805 nan 8.300 nan 0.000 0.521 166 A N 0.065 123.026 122.820 0.236 0.000 1.917 166 A HA -0.245 4.074 4.320 -0.002 0.000 0.219 166 A C 1.922 179.568 177.584 0.102 0.000 1.182 166 A CA 2.248 54.380 52.037 0.159 0.000 0.633 166 A CB -0.771 18.287 19.000 0.097 0.000 0.819 166 A HN 0.286 nan 8.150 nan 0.000 0.448 167 D N -0.386 120.034 120.400 0.033 0.000 2.264 167 D HA -0.041 4.598 4.640 -0.002 0.000 0.208 167 D C 1.804 178.100 176.300 -0.006 0.000 0.966 167 D CA 0.773 54.767 54.000 -0.011 0.000 0.864 167 D CB -0.161 40.593 40.800 -0.077 0.000 0.933 167 D HN 0.499 nan 8.370 nan 0.000 0.499 168 L N 0.427 121.642 121.223 -0.014 0.000 2.162 168 L HA -0.005 4.334 4.340 -0.002 0.000 0.205 168 L C 2.212 179.290 176.870 0.347 0.000 1.086 168 L CA 0.639 55.492 54.840 0.021 0.000 0.778 168 L CB -0.108 41.737 42.059 -0.356 0.000 0.928 168 L HN -0.108 nan 8.230 nan 0.000 0.446 169 E N 0.178 120.603 120.200 0.375 0.000 2.153 169 E HA -0.181 4.168 4.350 -0.002 0.000 0.194 169 E C 1.699 178.381 176.600 0.136 0.000 0.988 169 E CA 0.911 57.453 56.400 0.236 0.000 0.811 169 E CB -0.014 29.776 29.700 0.149 0.000 0.746 169 E HN 0.437 nan 8.360 nan 0.000 0.466 170 N N 0.603 119.380 118.700 0.128 0.000 2.216 170 N HA -0.061 4.678 4.740 -0.002 0.000 0.183 170 N C 1.860 177.453 175.510 0.137 0.000 1.017 170 N CA 0.654 53.765 53.050 0.101 0.000 0.861 170 N CB -0.089 38.442 38.487 0.073 0.000 0.986 170 N HN 0.144 nan 8.380 nan 0.000 0.428 171 L N 0.669 121.986 121.223 0.158 0.000 2.191 171 L HA -0.076 4.263 4.340 -0.002 0.000 0.212 171 L C 2.299 179.339 176.870 0.283 0.000 1.103 171 L CA 0.841 55.804 54.840 0.205 0.000 0.769 171 L CB -0.344 41.777 42.059 0.102 0.000 0.908 171 L HN 0.106 nan 8.230 nan 0.000 0.438 172 A N -0.227 122.760 122.820 0.278 0.000 1.898 172 A HA -0.230 4.089 4.320 -0.002 0.000 0.216 172 A C 2.349 180.061 177.584 0.212 0.000 1.181 172 A CA 1.502 53.714 52.037 0.292 0.000 0.620 172 A CB -0.410 18.750 19.000 0.267 0.000 0.819 172 A HN 0.257 nan 8.150 nan 0.000 0.442 173 K N 0.115 120.601 120.400 0.143 0.000 2.360 173 K HA -0.151 4.168 4.320 -0.002 0.000 0.201 173 K C -0.110 176.558 176.600 0.113 0.000 1.046 173 K CA 0.727 57.072 56.287 0.096 0.000 0.940 173 K CB -0.168 32.369 32.500 0.062 0.000 0.748 173 K HN 0.511 nan 8.250 nan 0.000 0.465 174 D N -0.327 120.177 120.400 0.173 0.000 2.348 174 D HA 0.032 4.670 4.640 -0.002 0.000 0.253 174 D C 0.712 177.086 176.300 0.123 0.000 1.161 174 D CA 0.271 54.353 54.000 0.137 0.000 0.876 174 D CB 1.655 42.555 40.800 0.168 0.000 1.160 174 D HN 0.258 nan 8.370 nan 0.000 0.459 175 S N 4.102 119.831 115.700 0.048 0.000 2.453 175 S HA -0.163 4.306 4.470 -0.002 0.000 0.231 175 S C 1.744 176.349 174.600 0.008 0.000 1.005 175 S CA 0.967 59.193 58.200 0.044 0.000 0.949 175 S CB -0.218 62.997 63.200 0.025 0.000 0.774 175 S HN 0.658 nan 8.310 nan 0.000 0.510 176 K N -0.368 119.969 120.400 -0.105 0.000 2.280 176 K HA -0.114 4.204 4.320 -0.002 0.000 0.202 176 K C 0.345 176.853 176.600 -0.154 0.000 1.047 176 K CA 1.165 57.338 56.287 -0.189 0.000 0.942 176 K CB -0.453 31.850 32.500 -0.328 0.000 0.739 176 K HN 0.444 nan 8.250 nan 0.000 0.457 177 Y N 1.590 121.943 120.300 0.090 0.000 2.470 177 Y HA 0.306 4.855 4.550 -0.002 0.000 0.302 177 Y C 0.758 176.746 175.900 0.146 0.000 1.194 177 Y CA -0.542 57.627 58.100 0.115 0.000 1.271 177 Y CB -0.469 38.071 38.460 0.132 0.000 1.092 177 Y HN 0.118 nan 8.280 nan 0.000 0.513 178 A N 0.349 123.304 122.820 0.225 0.000 2.477 178 A HA 0.181 4.500 4.320 -0.002 0.000 0.246 178 A C -0.325 177.417 177.584 0.263 0.000 1.078 178 A CA -0.318 51.848 52.037 0.216 0.000 0.770 178 A CB -0.211 18.868 19.000 0.131 0.000 1.011 178 A HN 0.278 nan 8.150 nan 0.000 0.494 179 F N 2.458 122.473 119.950 0.108 0.000 2.418 179 F HA 0.467 4.993 4.527 -0.002 0.000 0.341 179 F C 0.792 176.629 175.800 0.063 0.000 1.120 179 F CA -0.596 57.454 58.000 0.084 0.000 1.232 179 F CB 0.782 39.835 39.000 0.088 0.000 1.175 179 F HN 0.750 nan 8.300 nan 0.000 0.569 180 A N 3.979 126.436 122.820 -0.604 0.000 2.450 180 A HA 0.484 4.803 4.320 -0.002 0.000 0.255 180 A C 1.143 178.431 177.584 -0.494 0.000 1.096 180 A CA 0.395 52.151 52.037 -0.468 0.000 0.778 180 A CB -0.666 18.086 19.000 -0.414 0.000 1.031 180 A HN 1.851 nan 8.150 nan 0.000 0.494 181 G N 1.618 110.288 108.800 -0.216 0.000 4.754 181 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.222 181 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.222 181 G C 0.388 175.262 174.900 -0.042 0.000 1.377 181 G CA 0.527 45.553 45.100 -0.124 0.000 0.942 181 G HN 0.891 nan 8.290 nan 0.000 0.671 182 E N 2.882 123.073 120.200 -0.014 0.000 2.168 182 E HA 0.339 4.688 4.350 -0.002 0.000 0.254 182 E C -0.872 175.836 176.600 0.180 0.000 1.228 182 E CA 0.376 56.871 56.400 0.158 0.000 0.956 182 E CB 0.228 30.159 29.700 0.386 0.000 1.031 182 E HN 0.341 nan 8.360 nan 0.000 0.441 183 D N 0.891 121.363 120.400 0.120 0.000 2.732 183 D HA 0.308 4.947 4.640 -0.002 0.000 0.229 183 D C -0.471 175.884 176.300 0.091 0.000 1.152 183 D CA -0.517 53.550 54.000 0.112 0.000 0.854 183 D CB 1.824 42.668 40.800 0.074 0.000 1.590 183 D HN 0.359 nan 8.370 nan 0.000 0.468 184 G N 2.190 111.043 108.800 0.088 0.000 2.457 184 G HA2 0.424 4.383 3.960 -0.002 0.000 0.316 184 G HA3 0.424 4.383 3.960 -0.002 0.000 0.316 184 G C -0.245 174.738 174.900 0.137 0.000 1.030 184 G CA -0.461 44.701 45.100 0.104 0.000 1.073 184 G HN 0.053 nan 8.290 nan 0.000 0.430 185 K N 1.873 122.393 120.400 0.200 0.000 2.259 185 K HA 0.530 4.849 4.320 -0.002 0.000 0.252 185 K C 0.004 176.778 176.600 0.290 0.000 0.936 185 K CA -0.583 55.853 56.287 0.249 0.000 0.810 185 K CB 2.024 34.698 32.500 0.290 0.000 1.143 185 K HN 0.514 nan 8.250 nan 0.000 0.427 186 T N -1.814 112.926 114.554 0.311 0.000 2.925 186 T HA 0.376 4.725 4.350 -0.002 0.000 0.285 186 T C 0.689 175.534 174.700 0.241 0.000 1.021 186 T CA -0.760 61.535 62.100 0.324 0.000 1.042 186 T CB 1.151 70.242 68.868 0.372 0.000 1.037 186 T HN 0.551 nan 8.240 nan 0.000 0.481 187 T N -2.161 112.502 114.554 0.180 0.000 3.308 187 T HA 0.562 4.911 4.350 -0.002 0.000 0.270 187 T C 1.525 176.227 174.700 0.003 0.000 0.992 187 T CA -0.179 61.928 62.100 0.013 0.000 0.931 187 T CB -0.115 68.753 68.868 -0.001 0.000 1.142 187 T HN 0.712 nan 8.240 nan 0.000 0.525 188 A N 1.429 124.288 122.820 0.065 0.000 1.854 188 A HA 0.442 4.761 4.320 -0.002 0.000 0.214 188 A C 0.489 178.028 177.584 -0.075 0.000 1.192 188 A CA 0.471 52.391 52.037 -0.196 0.000 0.611 188 A CB -0.222 18.792 19.000 0.024 0.000 0.832 188 A HN 0.663 nan 8.150 nan 0.000 0.442 189 F N -0.637 119.264 119.950 -0.080 0.000 2.547 189 F HA 0.692 5.218 4.527 -0.002 0.000 0.316 189 F C -1.282 174.312 175.800 -0.342 0.000 1.121 189 F CA -1.660 56.194 58.000 -0.244 0.000 0.911 189 F CB 1.331 40.120 39.000 -0.353 0.000 1.179 189 F HN 0.026 nan 8.300 nan 0.000 0.443 190 L N 5.298 125.800 121.223 -1.201 0.000 2.401 190 L HA 0.940 5.279 4.340 -0.002 0.000 0.266 190 L C -1.085 174.873 176.870 -1.520 0.000 0.991 190 L CA -1.080 52.881 54.840 -1.464 0.000 0.818 190 L CB 2.152 43.637 42.059 -0.956 0.000 1.321 190 L HN 0.856 nan 8.230 nan 0.000 0.413 191 A N 0.738 122.616 122.820 -1.569 0.000 2.491 191 A HA 0.343 4.661 4.320 -0.002 0.000 0.293 191 A C -1.140 175.978 177.584 -0.777 0.000 1.047 191 A CA -0.549 50.818 52.037 -1.118 0.000 0.735 191 A CB 1.371 19.463 19.000 -1.512 0.000 1.281 191 A HN 0.665 nan 8.150 nan 0.000 0.398 192 D N 2.707 122.895 120.400 -0.353 0.000 2.662 192 D HA 0.013 4.652 4.640 -0.002 0.000 0.228 192 D C -0.119 176.289 176.300 0.181 0.000 1.090 192 D CA 0.072 53.969 54.000 -0.170 0.000 1.118 192 D CB -0.091 40.496 40.800 -0.354 0.000 1.129 192 D HN 0.550 nan 8.370 nan 0.000 0.472 193 W N 0.891 122.312 121.300 0.202 0.000 3.405 193 W HA 0.031 4.690 4.660 -0.002 0.000 0.300 193 W C 1.836 178.497 176.519 0.237 0.000 1.286 193 W CA 0.200 57.746 57.345 0.336 0.000 1.762 193 W CB -0.877 28.880 29.460 0.495 0.000 1.087 193 W HN 0.279 nan 8.180 nan 0.000 0.703 194 T N -3.437 111.270 114.554 0.254 0.000 3.067 194 T HA 0.002 4.351 4.350 -0.002 0.000 0.257 194 T C 0.618 175.305 174.700 -0.023 0.000 1.105 194 T CA -0.035 61.927 62.100 -0.231 0.000 1.104 194 T CB -0.084 68.323 68.868 -0.768 0.000 0.925 194 T HN 0.020 nan 8.240 nan 0.000 0.498 195 N N 0.326 119.130 118.700 0.173 0.000 2.458 195 N HA 0.274 5.013 4.740 -0.002 0.000 0.270 195 N C 0.352 176.159 175.510 0.495 0.000 1.102 195 N CA -0.637 52.591 53.050 0.296 0.000 0.967 195 N CB 0.421 38.975 38.487 0.112 0.000 1.078 195 N HN 0.056 nan 8.380 nan 0.000 0.471 196 F N 4.299 124.500 119.950 0.418 0.000 2.102 196 F HA -0.147 4.379 4.527 -0.002 0.000 0.298 196 F C 1.617 177.772 175.800 0.591 0.000 1.105 196 F CA 1.369 59.628 58.000 0.433 0.000 1.239 196 F CB -0.652 38.575 39.000 0.378 0.000 0.991 196 F HN 0.700 nan 8.300 nan 0.000 0.474 197 Y N -0.322 120.312 120.300 0.558 0.000 2.193 197 Y HA -0.349 4.200 4.550 -0.001 0.000 0.285 197 Y C 2.078 178.303 175.900 0.542 0.000 1.166 197 Y CA 2.199 60.641 58.100 0.570 0.000 1.181 197 Y CB -0.875 37.980 38.460 0.657 0.000 0.976 197 Y HN 0.252 nan 8.280 nan 0.000 0.520 198 Y N -0.982 119.553 120.300 0.392 0.000 2.153 198 Y HA -0.207 4.341 4.550 -0.002 0.000 0.289 198 Y C 2.616 178.738 175.900 0.370 0.000 1.119 198 Y CA 1.381 59.710 58.100 0.381 0.000 1.116 198 Y CB -0.715 38.020 38.460 0.458 0.000 1.004 198 Y HN -0.052 nan 8.280 nan 0.000 0.501 199 T N -0.066 114.788 114.554 0.499 0.000 2.803 199 T HA -0.313 4.036 4.350 -0.002 0.000 0.269 199 T C 1.451 176.044 174.700 -0.179 0.000 1.052 199 T CA 1.583 63.770 62.100 0.144 0.000 1.136 199 T CB -0.895 68.029 68.868 0.093 0.000 0.864 199 T HN 0.365 nan 8.240 nan 0.000 0.467 200 Y N 2.460 122.516 120.300 -0.408 0.000 2.038 200 Y HA -0.301 4.248 4.550 -0.002 0.000 0.266 200 Y C 2.562 178.045 175.900 -0.695 0.000 1.220 200 Y CA 1.587 59.270 58.100 -0.696 0.000 1.107 200 Y CB -1.079 36.706 38.460 -1.125 0.000 0.932 200 Y HN 0.215 nan 8.280 nan 0.000 0.500 201 G N -0.023 108.298 108.800 -0.797 0.000 2.469 201 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.220 201 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.220 201 G C 1.612 175.625 174.900 -1.478 0.000 1.136 201 G CA 1.105 45.502 45.100 -1.172 0.000 0.759 201 G HN 0.495 nan 8.290 nan 0.000 0.562 202 L N 0.520 120.839 121.223 -1.507 0.000 2.042 202 L HA -0.006 4.333 4.340 -0.002 0.000 0.210 202 L C 2.670 179.103 176.870 -0.729 0.000 1.076 202 L CA 1.515 55.750 54.840 -1.009 0.000 0.749 202 L CB -0.399 41.136 42.059 -0.873 0.000 0.893 202 L HN 0.287 nan 8.230 nan 0.000 0.432 203 L N -1.190 119.621 121.223 -0.687 0.000 2.068 203 L HA -0.009 4.330 4.340 -0.002 0.000 0.204 203 L C 2.678 179.198 176.870 -0.583 0.000 1.076 203 L CA 0.953 55.471 54.840 -0.537 0.000 0.753 203 L CB -1.246 40.554 42.059 -0.433 0.000 0.910 203 L HN 0.267 nan 8.230 nan 0.000 0.439 204 A N 0.950 123.257 122.820 -0.856 0.000 1.902 204 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 204 A C 2.399 179.701 177.584 -0.470 0.000 1.181 204 A CA 1.758 53.347 52.037 -0.747 0.000 0.623 204 A CB -1.382 16.962 19.000 -1.092 0.000 0.818 204 A HN 0.440 nan 8.150 nan 0.000 0.443 205 G N -0.532 107.966 108.800 -0.504 0.000 2.462 205 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.220 205 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.220 205 G C 1.273 176.000 174.900 -0.289 0.000 1.121 205 G CA 0.961 45.848 45.100 -0.355 0.000 0.758 205 G HN 0.528 nan 8.290 nan 0.000 0.559 206 N N 0.297 118.803 118.700 -0.323 0.000 2.398 206 N HA 0.100 4.839 4.740 -0.002 0.000 0.188 206 N C 1.651 177.052 175.510 -0.183 0.000 1.122 206 N CA 0.969 53.871 53.050 -0.248 0.000 0.866 206 N CB 0.616 38.943 38.487 -0.267 0.000 0.970 206 N HN 0.437 nan 8.380 nan 0.000 0.462 207 G N -0.596 108.096 108.800 -0.180 0.000 2.227 207 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.168 207 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.168 207 G C 0.225 175.106 174.900 -0.032 0.000 1.006 207 G CA 0.009 45.054 45.100 -0.092 0.000 0.684 207 G HN 0.518 nan 8.290 nan 0.000 0.489 208 A N -0.069 122.667 122.820 -0.139 0.000 2.346 208 A HA 0.831 5.150 4.320 -0.002 0.000 0.252 208 A C -0.151 177.426 177.584 -0.012 0.000 1.089 208 A CA 0.637 52.584 52.037 -0.150 0.000 0.797 208 A CB 0.221 19.068 19.000 -0.256 0.000 1.047 208 A HN 1.838 nan 8.150 nan 0.000 0.494 209 Y N -2.100 118.164 120.300 -0.061 0.000 2.521 209 Y HA 0.474 5.023 4.550 -0.002 0.000 0.328 209 Y C 0.285 176.240 175.900 0.092 0.000 1.151 209 Y CA -0.576 57.556 58.100 0.053 0.000 1.054 209 Y CB 0.525 39.009 38.460 0.040 0.000 1.338 209 Y HN 0.635 nan 8.280 nan 0.000 0.453 210 V N 2.110 122.159 119.914 0.224 0.000 2.221 210 V HA 0.057 4.176 4.120 -0.002 0.000 0.242 210 V C -0.154 175.838 176.094 -0.170 0.000 1.041 210 V CA 1.420 63.648 62.300 -0.120 0.000 0.995 210 V CB -0.318 31.332 31.823 -0.289 0.000 0.635 210 V HN 0.591 nan 8.190 nan 0.000 0.448 211 F N 0.549 120.653 119.950 0.256 0.000 2.480 211 F HA 0.763 5.289 4.527 -0.002 0.000 0.329 211 F C 0.878 176.903 175.800 0.376 0.000 1.091 211 F CA -0.953 57.202 58.000 0.259 0.000 0.972 211 F CB 0.783 39.863 39.000 0.133 0.000 1.150 211 F HN 0.274 nan 8.300 nan 0.000 0.467 212 G N 0.346 109.479 108.800 0.556 0.000 2.569 212 G HA2 0.354 4.313 3.960 -0.002 0.000 0.249 212 G HA3 0.354 4.313 3.960 -0.002 0.000 0.249 212 G C -0.275 174.637 174.900 0.020 0.000 1.216 212 G CA -0.322 44.843 45.100 0.107 0.000 0.845 212 G HN 0.811 nan 8.290 nan 0.000 0.568 213 Q N 0.399 120.127 119.800 -0.120 0.000 2.461 213 Q HA -0.198 4.141 4.340 -0.002 0.000 0.298 213 Q C 0.069 176.061 176.000 -0.013 0.000 1.399 213 Q CA 0.502 56.269 55.803 -0.061 0.000 0.778 213 Q CB -1.296 27.428 28.738 -0.022 0.000 1.130 213 Q HN 0.886 nan 8.270 nan 0.000 0.407 214 N N -2.048 116.637 118.700 -0.025 0.000 2.754 214 N HA -0.229 4.510 4.740 -0.002 0.000 0.248 214 N C 0.522 176.089 175.510 0.096 0.000 1.093 214 N CA 1.969 55.034 53.050 0.025 0.000 0.699 214 N CB -1.742 36.752 38.487 0.011 0.000 1.016 214 N HN 1.168 nan 8.380 nan 0.000 0.552 215 G N -0.321 108.581 108.800 0.170 0.000 2.160 215 G HA2 -0.391 3.568 3.960 -0.002 0.000 0.251 215 G HA3 -0.391 3.568 3.960 -0.002 0.000 0.251 215 G C 0.765 175.829 174.900 0.274 0.000 1.008 215 G CA 1.345 46.621 45.100 0.293 0.000 0.724 215 G HN 0.805 nan 8.290 nan 0.000 0.514 216 K N -0.692 119.799 120.400 0.151 0.000 2.370 216 K HA 0.305 4.624 4.320 -0.002 0.000 0.194 216 K C 0.475 177.053 176.600 -0.038 0.000 1.070 216 K CA 0.413 56.731 56.287 0.052 0.000 0.998 216 K CB 0.523 33.044 32.500 0.034 0.000 0.911 216 K HN 0.188 nan 8.250 nan 0.000 0.533 217 D N 1.037 121.434 120.400 -0.003 0.000 2.396 217 D HA 0.274 4.913 4.640 -0.002 0.000 0.225 217 D C 0.316 176.521 176.300 -0.157 0.000 1.121 217 D CA -0.437 53.529 54.000 -0.058 0.000 0.853 217 D CB 1.657 42.464 40.800 0.012 0.000 1.043 217 D HN 0.278 nan 8.370 nan 0.000 0.500 218 A N 4.618 127.196 122.820 -0.403 0.000 2.238 218 A HA -0.003 4.316 4.320 -0.002 0.000 0.208 218 A C 1.592 179.072 177.584 -0.174 0.000 1.177 218 A CA 0.351 51.994 52.037 -0.656 0.000 0.804 218 A CB -0.051 18.487 19.000 -0.769 0.000 0.823 218 A HN 0.425 nan 8.150 nan 0.000 0.482 219 K N 0.270 120.629 120.400 -0.068 0.000 2.444 219 K HA 0.034 4.353 4.320 -0.002 0.000 0.193 219 K C -0.573 176.067 176.600 0.068 0.000 1.024 219 K CA 0.265 56.554 56.287 0.004 0.000 1.077 219 K CB 0.177 32.674 32.500 -0.005 0.000 0.833 219 K HN 0.437 nan 8.250 nan 0.000 0.517 220 D N 0.798 121.277 120.400 0.132 0.000 2.469 220 D HA 0.272 4.911 4.640 -0.002 0.000 0.251 220 D C -1.085 175.403 176.300 0.314 0.000 1.173 220 D CA -0.449 53.676 54.000 0.209 0.000 0.882 220 D CB 0.498 41.434 40.800 0.226 0.000 1.129 220 D HN -0.085 nan 8.370 nan 0.000 0.549 221 I N 3.067 123.737 120.570 0.167 0.000 2.354 221 I HA 0.375 4.544 4.170 -0.002 0.000 0.286 221 I C 1.428 177.390 176.117 -0.259 0.000 1.007 221 I CA -0.803 60.518 61.300 0.036 0.000 1.167 221 I CB 2.207 40.235 38.000 0.047 0.000 1.320 221 I HN 0.564 nan 8.210 nan 0.000 0.458 222 G N 5.924 114.250 108.800 -0.791 0.000 3.141 222 G HA2 0.108 4.067 3.960 -0.002 0.000 0.218 222 G HA3 0.108 4.067 3.960 -0.002 0.000 0.218 222 G C 1.107 175.654 174.900 -0.589 0.000 1.170 222 G CA -0.117 44.265 45.100 -1.196 0.000 0.769 222 G HN 0.582 nan 8.290 nan 0.000 0.546 223 L N 0.193 121.205 121.223 -0.352 0.000 2.549 223 L HA 0.039 4.378 4.340 -0.002 0.000 0.229 223 L C 2.661 179.441 176.870 -0.151 0.000 1.158 223 L CA 0.746 55.472 54.840 -0.190 0.000 0.842 223 L CB 0.050 42.030 42.059 -0.132 0.000 0.952 223 L HN 0.337 nan 8.230 nan 0.000 0.452 224 A N -0.549 122.172 122.820 -0.164 0.000 2.229 224 A HA 0.055 4.374 4.320 -0.002 0.000 0.211 224 A C 0.976 178.496 177.584 -0.106 0.000 1.193 224 A CA -0.199 51.772 52.037 -0.111 0.000 0.879 224 A CB -0.176 18.774 19.000 -0.084 0.000 0.911 224 A HN 0.496 nan 8.150 nan 0.000 0.492 225 N N 0.833 119.448 118.700 -0.141 0.000 2.231 225 N HA -0.055 4.684 4.740 -0.002 0.000 0.223 225 N C 0.009 175.473 175.510 -0.078 0.000 1.329 225 N CA 0.651 53.642 53.050 -0.098 0.000 0.889 225 N CB 0.187 38.618 38.487 -0.092 0.000 1.125 225 N HN 0.034 nan 8.380 nan 0.000 0.447 226 D N -0.329 120.039 120.400 -0.052 0.000 2.104 226 D HA -0.075 4.564 4.640 -0.002 0.000 0.194 226 D C 1.837 178.098 176.300 -0.065 0.000 0.994 226 D CA 2.031 56.001 54.000 -0.049 0.000 0.830 226 D CB -0.908 39.871 40.800 -0.035 0.000 0.959 226 D HN 0.787 nan 8.370 nan 0.000 0.452 227 G N -0.078 108.677 108.800 -0.074 0.000 2.459 227 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.217 227 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.217 227 G C 1.724 176.545 174.900 -0.131 0.000 1.183 227 G CA 1.320 46.359 45.100 -0.103 0.000 0.776 227 G HN 0.345 nan 8.290 nan 0.000 0.552 228 S N 0.210 115.826 115.700 -0.140 0.000 2.372 228 S HA -0.176 4.293 4.470 -0.002 0.000 0.227 228 S C 2.416 176.947 174.600 -0.116 0.000 1.044 228 S CA 1.420 59.529 58.200 -0.152 0.000 1.050 228 S CB -0.284 62.828 63.200 -0.146 0.000 0.901 228 S HN 0.232 nan 8.310 nan 0.000 0.447 229 I N 2.158 122.675 120.570 -0.088 0.000 2.118 229 I HA -0.142 4.027 4.170 -0.002 0.000 0.241 229 I C 2.710 178.792 176.117 -0.057 0.000 1.070 229 I CA 1.788 63.050 61.300 -0.063 0.000 1.327 229 I CB -2.102 35.869 38.000 -0.049 0.000 1.034 229 I HN 0.454 nan 8.210 nan 0.000 0.405 230 V N 1.068 120.943 119.914 -0.066 0.000 2.392 230 V HA -0.124 3.995 4.120 -0.002 0.000 0.249 230 V C 2.404 178.465 176.094 -0.054 0.000 1.059 230 V CA 2.197 64.466 62.300 -0.052 0.000 1.051 230 V CB -1.446 30.337 31.823 -0.066 0.000 0.658 230 V HN 0.366 nan 8.190 nan 0.000 0.455 231 G N 0.422 109.148 108.800 -0.122 0.000 2.453 231 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.215 231 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.215 231 G C 1.559 176.392 174.900 -0.111 0.000 1.201 231 G CA 1.294 46.288 45.100 -0.177 0.000 0.784 231 G HN 0.575 nan 8.290 nan 0.000 0.545 232 I N 0.978 121.493 120.570 -0.091 0.000 2.264 232 I HA -0.194 3.975 4.170 -0.002 0.000 0.248 232 I C 2.587 178.706 176.117 0.003 0.000 1.111 232 I CA 0.787 62.060 61.300 -0.044 0.000 1.382 232 I CB -0.230 37.748 38.000 -0.036 0.000 1.060 232 I HN 0.072 nan 8.210 nan 0.000 0.418 233 N N 0.294 118.997 118.700 0.005 0.000 2.106 233 N HA -0.232 4.507 4.740 -0.002 0.000 0.188 233 N C 1.880 177.423 175.510 0.054 0.000 1.029 233 N CA 1.385 54.448 53.050 0.023 0.000 0.848 233 N CB -0.453 38.041 38.487 0.011 0.000 1.007 233 N HN 0.347 nan 8.380 nan 0.000 0.423 234 Y N 1.714 121.986 120.300 -0.047 0.000 2.151 234 Y HA -0.227 4.322 4.550 -0.002 0.000 0.284 234 Y C 2.275 178.255 175.900 0.132 0.000 1.166 234 Y CA 1.768 59.864 58.100 -0.007 0.000 1.163 234 Y CB -0.485 37.923 38.460 -0.086 0.000 0.974 234 Y HN 0.101 nan 8.280 nan 0.000 0.511 235 A N 0.263 123.191 122.820 0.181 0.000 1.865 235 A HA -0.304 4.015 4.320 -0.002 0.000 0.217 235 A C 2.257 180.095 177.584 0.424 0.000 1.191 235 A CA 2.227 54.482 52.037 0.364 0.000 0.623 235 A CB -0.931 18.229 19.000 0.267 0.000 0.826 235 A HN 0.539 nan 8.150 nan 0.000 0.444 236 K N 0.041 120.576 120.400 0.224 0.000 2.020 236 K HA -0.190 4.129 4.320 -0.002 0.000 0.212 236 K C 2.115 178.752 176.600 0.061 0.000 1.050 236 K CA 2.117 58.501 56.287 0.163 0.000 0.929 236 K CB -0.386 32.148 32.500 0.058 0.000 0.714 236 K HN 0.397 nan 8.250 nan 0.000 0.443 237 S N -0.024 115.622 115.700 -0.089 0.000 2.400 237 S HA -0.206 4.263 4.470 -0.002 0.000 0.234 237 S C 1.588 175.922 174.600 -0.444 0.000 1.049 237 S CA 1.772 59.802 58.200 -0.283 0.000 1.039 237 S CB -0.533 62.404 63.200 -0.438 0.000 0.856 237 S HN 0.480 nan 8.310 nan 0.000 0.465 238 W N 0.092 121.108 121.300 -0.473 0.000 2.409 238 W HA 0.058 4.717 4.660 -0.002 0.000 0.299 238 W C 2.043 177.859 176.519 -1.172 0.000 1.203 238 W CA 0.336 57.086 57.345 -0.993 0.000 1.298 238 W CB -0.517 28.171 29.460 -1.286 0.000 1.127 238 W HN 0.273 nan 8.180 nan 0.000 0.528 239 Y N 0.593 120.708 120.300 -0.308 0.000 2.274 239 Y HA -0.225 4.323 4.550 -0.002 0.000 0.290 239 Y C 2.176 178.110 175.900 0.058 0.000 1.145 239 Y CA 1.764 59.894 58.100 0.050 0.000 1.203 239 Y CB -0.540 38.032 38.460 0.187 0.000 0.984 239 Y HN 0.020 nan 8.280 nan 0.000 0.533 240 E N -0.045 120.208 120.200 0.090 0.000 2.110 240 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 240 E C 1.494 178.110 176.600 0.028 0.000 0.988 240 E CA 0.965 57.396 56.400 0.052 0.000 0.804 240 E CB -0.014 29.678 29.700 -0.013 0.000 0.745 240 E HN 0.290 nan 8.360 nan 0.000 0.458 241 K N -0.231 120.121 120.400 -0.081 0.000 2.458 241 K HA 0.019 4.338 4.320 -0.002 0.000 0.194 241 K C -0.287 176.413 176.600 0.168 0.000 1.024 241 K CA 0.181 56.448 56.287 -0.033 0.000 1.108 241 K CB 0.297 32.686 32.500 -0.185 0.000 0.846 241 K HN 0.071 nan 8.250 nan 0.000 0.518 242 W N 1.629 122.973 121.300 0.072 0.000 2.647 242 W HA 0.333 4.992 4.660 -0.002 0.000 0.353 242 W C -2.346 174.173 176.519 0.000 0.000 1.080 242 W CA -3.251 54.095 57.345 0.001 0.000 1.208 242 W CB 0.128 29.528 29.460 -0.100 0.000 1.396 242 W HN -0.222 nan 8.180 nan 0.000 0.573 243 P HA -0.029 nan 4.420 nan 0.000 0.267 243 P C 0.646 178.009 177.300 0.105 0.000 1.200 243 P CA 0.304 63.407 63.100 0.004 0.000 0.772 243 P CB 0.663 32.110 31.700 -0.422 0.000 0.855 244 K N 1.499 121.986 120.400 0.146 0.000 2.209 244 K HA -0.090 4.229 4.320 -0.002 0.000 0.204 244 K C 2.036 178.714 176.600 0.129 0.000 1.048 244 K CA 1.814 58.198 56.287 0.161 0.000 0.940 244 K CB -1.470 31.119 32.500 0.148 0.000 0.729 244 K HN 0.459 nan 8.250 nan 0.000 0.451 245 G N 0.818 109.661 108.800 0.072 0.000 2.479 245 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.220 245 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.220 245 G C 1.414 176.324 174.900 0.016 0.000 1.115 245 G CA 0.899 46.020 45.100 0.035 0.000 0.757 245 G HN 0.159 nan 8.290 nan 0.000 0.560 246 M N 0.011 119.612 119.600 0.003 0.000 2.319 246 M HA 0.023 4.502 4.480 -0.002 0.000 0.265 246 M C 2.135 178.568 176.300 0.221 0.000 1.068 246 M CA 0.875 56.179 55.300 0.007 0.000 1.118 246 M CB -0.498 32.035 32.600 -0.112 0.000 1.395 246 M HN 0.292 nan 8.290 nan 0.000 0.435 247 Q N 0.159 120.120 119.800 0.267 0.000 2.282 247 Q HA 0.012 4.351 4.340 -0.002 0.000 0.205 247 Q C -0.507 175.662 176.000 0.281 0.000 0.915 247 Q CA -0.187 55.779 55.803 0.271 0.000 0.949 247 Q CB -0.223 28.659 28.738 0.240 0.000 1.035 247 Q HN 0.370 nan 8.270 nan 0.000 0.484 248 D N -0.289 120.241 120.400 0.216 0.000 2.488 248 D HA -0.052 4.587 4.640 -0.002 0.000 0.238 248 D C 0.914 177.388 176.300 0.290 0.000 1.138 248 D CA 0.490 54.603 54.000 0.187 0.000 0.873 248 D CB 1.088 41.955 40.800 0.112 0.000 1.183 248 D HN -0.047 nan 8.370 nan 0.000 0.458 249 T N 2.685 117.339 114.554 0.166 0.000 2.622 249 T HA -0.215 4.134 4.350 -0.002 0.000 0.266 249 T C 2.013 176.777 174.700 0.107 0.000 1.047 249 T CA 1.955 64.069 62.100 0.023 0.000 1.159 249 T CB -0.574 68.218 68.868 -0.126 0.000 0.863 249 T HN 0.642 nan 8.240 nan 0.000 0.422 250 E N 0.775 121.018 120.200 0.071 0.000 2.401 250 E HA 0.304 4.653 4.350 -0.002 0.000 0.199 250 E C 1.059 177.720 176.600 0.102 0.000 1.023 250 E CA 0.830 57.270 56.400 0.067 0.000 0.859 250 E CB -1.187 28.533 29.700 0.033 0.000 0.780 250 E HN 0.935 nan 8.360 nan 0.000 0.523 251 G N -3.181 105.706 108.800 0.145 0.000 2.675 251 G HA2 0.400 4.359 3.960 -0.002 0.000 0.686 251 G HA3 0.400 4.359 3.960 -0.002 0.000 0.686 251 G C 0.597 175.524 174.900 0.045 0.000 1.215 251 G CA 0.656 45.813 45.100 0.094 0.000 0.777 251 G HN 1.799 nan 8.290 nan 0.000 0.638 252 A N -0.910 121.911 122.820 0.003 0.000 2.891 252 A HA 0.357 4.676 4.320 -0.002 0.000 0.246 252 A C 2.885 180.410 177.584 -0.099 0.000 1.346 252 A CA 1.709 53.719 52.037 -0.045 0.000 1.133 252 A CB -1.371 17.622 19.000 -0.011 0.000 1.123 252 A HN 2.733 nan 8.150 nan 0.000 0.547 253 G N 0.624 109.370 108.800 -0.091 0.000 2.469 253 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.220 253 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.220 253 G C 1.355 176.220 174.900 -0.060 0.000 1.136 253 G CA 2.025 47.070 45.100 -0.091 0.000 0.759 253 G HN 1.078 nan 8.290 nan 0.000 0.562 254 N N 0.408 119.084 118.700 -0.040 0.000 2.084 254 N HA -0.114 4.625 4.740 -0.002 0.000 0.190 254 N C 2.324 177.815 175.510 -0.032 0.000 1.030 254 N CA 1.536 54.571 53.050 -0.025 0.000 0.849 254 N CB -0.180 38.299 38.487 -0.013 0.000 1.012 254 N HN 0.311 nan 8.380 nan 0.000 0.423 255 L N 1.206 122.396 121.223 -0.055 0.000 2.083 255 L HA -0.021 4.318 4.340 -0.002 0.000 0.209 255 L C 2.176 178.979 176.870 -0.111 0.000 1.083 255 L CA 1.141 55.935 54.840 -0.076 0.000 0.752 255 L CB -0.332 41.664 42.059 -0.105 0.000 0.899 255 L HN 0.199 nan 8.230 nan 0.000 0.433 256 I N -0.602 119.879 120.570 -0.149 0.000 2.142 256 I HA -0.313 3.856 4.170 -0.002 0.000 0.240 256 I C 2.644 178.730 176.117 -0.052 0.000 1.078 256 I CA 1.731 62.921 61.300 -0.183 0.000 1.343 256 I CB -0.457 37.397 38.000 -0.244 0.000 1.046 256 I HN 0.433 nan 8.210 nan 0.000 0.405 257 Q N 0.332 120.134 119.800 0.004 0.000 2.170 257 Q HA -0.191 4.148 4.340 -0.002 0.000 0.203 257 Q C 2.040 178.133 176.000 0.155 0.000 0.976 257 Q CA 2.143 58.021 55.803 0.124 0.000 0.858 257 Q CB 0.016 28.779 28.738 0.041 0.000 0.907 257 Q HN 0.538 nan 8.270 nan 0.000 0.433 258 T N 0.742 115.336 114.554 0.066 0.000 2.639 258 T HA -0.152 4.197 4.350 -0.002 0.000 0.261 258 T C 1.711 176.450 174.700 0.066 0.000 1.053 258 T CA 1.048 63.184 62.100 0.060 0.000 1.158 258 T CB -0.364 68.523 68.868 0.031 0.000 0.863 258 T HN 0.261 nan 8.240 nan 0.000 0.413 259 Q N 0.377 120.195 119.800 0.031 0.000 2.118 259 Q HA -0.160 4.179 4.340 -0.002 0.000 0.211 259 Q C 2.068 178.098 176.000 0.050 0.000 0.998 259 Q CA 1.606 57.423 55.803 0.023 0.000 0.872 259 Q CB -0.884 27.823 28.738 -0.052 0.000 0.925 259 Q HN 0.524 nan 8.270 nan 0.000 0.414 260 F N 1.497 121.392 119.950 -0.092 0.000 2.069 260 F HA -0.243 4.283 4.527 -0.002 0.000 0.298 260 F C 2.363 178.104 175.800 -0.099 0.000 1.113 260 F CA 1.916 59.829 58.000 -0.144 0.000 1.214 260 F CB -0.209 38.631 39.000 -0.266 0.000 0.978 260 F HN 0.140 nan 8.300 nan 0.000 0.474 261 Q N -0.321 119.483 119.800 0.006 0.000 2.123 261 Q HA -0.154 4.185 4.340 -0.002 0.000 0.199 261 Q C 1.626 177.584 176.000 -0.070 0.000 0.966 261 Q CA 1.466 57.247 55.803 -0.036 0.000 0.845 261 Q CB -0.299 28.515 28.738 0.126 0.000 0.907 261 Q HN 0.504 nan 8.270 nan 0.000 0.439 262 E N -0.066 120.118 120.200 -0.026 0.000 2.461 262 E HA -0.001 4.348 4.350 -0.002 0.000 0.196 262 E C 0.498 177.077 176.600 -0.036 0.000 1.129 262 E CA 0.183 56.575 56.400 -0.014 0.000 0.902 262 E CB -0.130 29.584 29.700 0.023 0.000 0.963 262 E HN 0.512 nan 8.360 nan 0.000 0.503 263 G N 1.932 110.666 108.800 -0.109 0.000 2.203 263 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.263 263 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.263 263 G C 0.945 175.833 174.900 -0.019 0.000 1.012 263 G CA 0.957 45.988 45.100 -0.115 0.000 0.749 263 G HN 0.220 nan 8.290 nan 0.000 0.512 264 K N -0.700 119.706 120.400 0.010 0.000 2.393 264 K HA 0.290 4.609 4.320 -0.002 0.000 0.193 264 K C 1.100 177.770 176.600 0.116 0.000 1.026 264 K CA 1.010 57.359 56.287 0.104 0.000 1.064 264 K CB 0.572 33.142 32.500 0.117 0.000 0.833 264 K HN 0.315 nan 8.250 nan 0.000 0.521 265 T N -1.392 113.177 114.554 0.025 0.000 2.861 265 T HA 0.577 4.926 4.350 -0.002 0.000 0.287 265 T C 0.591 175.283 174.700 -0.015 0.000 1.003 265 T CA -0.420 61.668 62.100 -0.019 0.000 0.977 265 T CB 1.576 70.438 68.868 -0.011 0.000 0.996 265 T HN 0.043 nan 8.240 nan 0.000 0.448 266 A N 3.718 126.444 122.820 -0.157 0.000 1.840 266 A HA 0.635 4.954 4.320 -0.002 0.000 0.214 266 A C 1.177 178.868 177.584 0.178 0.000 1.198 266 A CA 1.149 53.158 52.037 -0.047 0.000 0.608 266 A CB -0.644 18.223 19.000 -0.222 0.000 0.839 266 A HN 1.184 nan 8.150 nan 0.000 0.443 267 A N -0.962 121.942 122.820 0.140 0.000 2.435 267 A HA 0.692 5.010 4.320 -0.002 0.000 0.304 267 A C -0.448 177.197 177.584 0.102 0.000 1.064 267 A CA -0.369 51.773 52.037 0.175 0.000 0.727 267 A CB 0.889 19.932 19.000 0.071 0.000 1.284 267 A HN 0.998 nan 8.150 nan 0.000 0.415 268 I N -1.516 119.001 120.570 -0.089 0.000 3.145 268 I HA 0.744 4.913 4.170 -0.002 0.000 0.313 268 I C -1.189 174.868 176.117 -0.101 0.000 1.122 268 I CA -1.262 59.909 61.300 -0.215 0.000 0.987 268 I CB 2.148 39.874 38.000 -0.456 0.000 1.236 268 I HN 0.462 nan 8.210 nan 0.000 0.453 269 I N 2.539 123.045 120.570 -0.106 0.000 2.355 269 I HA 0.527 4.696 4.170 -0.002 0.000 0.288 269 I C -0.932 175.199 176.117 0.024 0.000 0.999 269 I CA 0.115 61.388 61.300 -0.044 0.000 1.163 269 I CB 1.215 39.204 38.000 -0.019 0.000 1.316 269 I HN 0.603 nan 8.210 nan 0.000 0.454 270 D N 3.321 123.730 120.400 0.015 0.000 2.692 270 D HA 0.472 5.111 4.640 -0.002 0.000 0.303 270 D C -0.453 175.716 176.300 -0.218 0.000 1.278 270 D CA -0.208 53.792 54.000 0.001 0.000 0.852 270 D CB 2.124 42.952 40.800 0.047 0.000 1.375 270 D HN 0.506 nan 8.370 nan 0.000 0.453 271 G N -0.141 108.218 108.800 -0.734 0.000 2.547 271 G HA2 0.436 4.395 3.960 -0.002 0.000 0.291 271 G HA3 0.436 4.395 3.960 -0.002 0.000 0.291 271 G C -1.888 172.508 174.900 -0.841 0.000 1.211 271 G CA -0.858 43.446 45.100 -1.327 0.000 0.950 271 G HN 0.304 nan 8.290 nan 0.000 0.504 272 P HA -0.063 nan 4.420 nan 0.000 0.220 272 P C 1.289 178.552 177.300 -0.062 0.000 1.148 272 P CA 1.149 64.182 63.100 -0.113 0.000 0.803 272 P CB -0.010 31.712 31.700 0.037 0.000 0.782 273 W N -0.293 121.034 121.300 0.046 0.000 2.632 273 W HA 0.046 4.705 4.660 -0.001 0.000 0.248 273 W C 1.103 177.553 176.519 -0.113 0.000 1.259 273 W CA 0.599 57.930 57.345 -0.023 0.000 1.288 273 W CB -1.181 28.266 29.460 -0.021 0.000 1.136 273 W HN -0.184 nan 8.180 nan 0.000 0.640 274 K N 0.812 121.007 120.400 -0.342 0.000 2.361 274 K HA 0.262 4.581 4.320 -0.002 0.000 0.194 274 K C 2.121 178.286 176.600 -0.724 0.000 1.032 274 K CA 0.823 56.746 56.287 -0.607 0.000 1.048 274 K CB -0.501 31.475 32.500 -0.873 0.000 0.842 274 K HN 0.254 nan 8.250 nan 0.000 0.526 275 A N 1.597 124.234 122.820 -0.305 0.000 1.917 275 A HA -0.293 4.026 4.320 -0.002 0.000 0.219 275 A C 2.289 179.796 177.584 -0.130 0.000 1.182 275 A CA 2.032 53.977 52.037 -0.154 0.000 0.633 275 A CB -0.416 18.646 19.000 0.103 0.000 0.819 275 A HN 0.270 nan 8.150 nan 0.000 0.448 276 Q N -0.193 119.544 119.800 -0.105 0.000 1.998 276 Q HA -0.165 4.174 4.340 -0.002 0.000 0.209 276 Q C 2.182 178.117 176.000 -0.109 0.000 1.002 276 Q CA 2.806 58.571 55.803 -0.063 0.000 0.858 276 Q CB -0.793 27.913 28.738 -0.053 0.000 0.932 276 Q HN 0.585 nan 8.270 nan 0.000 0.416 277 A N -0.346 122.321 122.820 -0.255 0.000 1.884 277 A HA -0.218 4.101 4.320 -0.002 0.000 0.219 277 A C 2.096 179.581 177.584 -0.166 0.000 1.197 277 A CA 1.951 53.820 52.037 -0.279 0.000 0.637 277 A CB -1.331 17.384 19.000 -0.476 0.000 0.827 277 A HN 0.574 nan 8.150 nan 0.000 0.450 278 F N -0.275 119.586 119.950 -0.147 0.000 2.269 278 F HA -0.163 4.363 4.527 -0.001 0.000 0.301 278 F C 2.371 178.241 175.800 0.118 0.000 1.082 278 F CA 1.254 59.194 58.000 -0.101 0.000 1.360 278 F CB -0.127 38.620 39.000 -0.421 0.000 1.041 278 F HN 0.180 nan 8.300 nan 0.000 0.512 279 K N 0.566 121.146 120.400 0.300 0.000 1.973 279 K HA -0.153 4.166 4.320 -0.002 0.000 0.210 279 K C 1.561 178.255 176.600 0.158 0.000 1.045 279 K CA 1.759 58.224 56.287 0.295 0.000 0.937 279 K CB -0.258 32.373 32.500 0.217 0.000 0.721 279 K HN 0.051 nan 8.250 nan 0.000 0.438 280 D N 0.612 121.067 120.400 0.091 0.000 2.221 280 D HA -0.147 4.492 4.640 -0.002 0.000 0.204 280 D C 1.320 177.657 176.300 0.061 0.000 0.982 280 D CA 1.095 55.127 54.000 0.054 0.000 0.857 280 D CB -0.207 40.606 40.800 0.021 0.000 0.934 280 D HN 0.248 nan 8.370 nan 0.000 0.475 281 A N 0.405 123.280 122.820 0.091 0.000 2.252 281 A HA -0.031 4.288 4.320 -0.002 0.000 0.207 281 A C 0.689 178.320 177.584 0.078 0.000 1.194 281 A CA 0.153 52.244 52.037 0.091 0.000 0.809 281 A CB -0.232 18.854 19.000 0.144 0.000 0.814 281 A HN 0.010 nan 8.150 nan 0.000 0.482 282 K N -1.911 118.536 120.400 0.078 0.000 3.407 282 K HA -0.142 4.177 4.320 -0.002 0.000 0.312 282 K C -0.011 176.614 176.600 0.041 0.000 1.302 282 K CA 0.967 57.283 56.287 0.049 0.000 0.931 282 K CB -2.918 29.595 32.500 0.021 0.000 1.257 282 K HN 0.384 nan 8.250 nan 0.000 0.454 283 V N 1.527 121.495 119.914 0.089 0.000 2.775 283 V HA 0.108 4.227 4.120 -0.002 0.000 0.299 283 V C 1.153 177.272 176.094 0.041 0.000 1.062 283 V CA -0.433 61.891 62.300 0.041 0.000 1.063 283 V CB 1.329 33.174 31.823 0.037 0.000 0.994 283 V HN 0.195 nan 8.190 nan 0.000 0.483 284 N N 2.702 121.367 118.700 -0.058 0.000 3.301 284 N HA 0.174 4.913 4.740 -0.002 0.000 0.289 284 N C -0.672 174.752 175.510 -0.143 0.000 1.343 284 N CA -0.571 52.409 53.050 -0.117 0.000 1.136 284 N CB -0.293 38.132 38.487 -0.103 0.000 1.402 284 N HN 0.633 nan 8.380 nan 0.000 0.516 285 Y N -0.876 119.362 120.300 -0.103 0.000 2.319 285 Y HA 0.735 5.284 4.550 -0.002 0.000 0.328 285 Y C 0.795 176.544 175.900 -0.250 0.000 1.133 285 Y CA -1.315 56.716 58.100 -0.116 0.000 1.265 285 Y CB 0.509 39.026 38.460 0.096 0.000 1.218 285 Y HN 0.098 nan 8.280 nan 0.000 0.508 286 G N 1.586 110.070 108.800 -0.527 0.000 2.488 286 G HA2 0.584 4.542 3.960 -0.002 0.000 0.318 286 G HA3 0.584 4.542 3.960 -0.002 0.000 0.318 286 G C -1.626 173.067 174.900 -0.345 0.000 1.188 286 G CA -1.070 43.539 45.100 -0.818 0.000 0.944 286 G HN 0.734 nan 8.290 nan 0.000 0.495 287 V N 0.115 120.016 119.914 -0.022 0.000 2.577 287 V HA 0.677 4.796 4.120 -0.002 0.000 0.294 287 V C 0.189 176.355 176.094 0.119 0.000 1.052 287 V CA -0.481 61.829 62.300 0.017 0.000 0.891 287 V CB 0.712 32.472 31.823 -0.105 0.000 1.017 287 V HN 1.226 nan 8.190 nan 0.000 0.436 288 A N 3.157 126.051 122.820 0.122 0.000 2.414 288 A HA 0.992 5.311 4.320 -0.002 0.000 0.278 288 A C 0.344 177.887 177.584 -0.068 0.000 1.228 288 A CA -0.287 51.764 52.037 0.024 0.000 0.857 288 A CB 1.331 20.312 19.000 -0.032 0.000 1.389 288 A HN 0.906 nan 8.150 nan 0.000 0.452 289 T N -0.516 113.995 114.554 -0.071 0.000 2.860 289 T HA 0.479 4.828 4.350 -0.002 0.000 0.299 289 T C 0.306 174.934 174.700 -0.120 0.000 1.045 289 T CA -0.203 61.850 62.100 -0.079 0.000 1.071 289 T CB -0.156 68.684 68.868 -0.047 0.000 0.985 289 T HN 0.383 nan 8.240 nan 0.000 0.537 290 I N 3.031 123.527 120.570 -0.124 0.000 2.683 290 I HA 0.153 4.322 4.170 -0.002 0.000 0.286 290 I C -1.882 174.150 176.117 -0.141 0.000 1.175 290 I CA -1.824 59.367 61.300 -0.181 0.000 1.429 290 I CB -0.046 37.818 38.000 -0.227 0.000 1.371 290 I HN 0.452 nan 8.210 nan 0.000 0.569 291 P HA -0.027 nan 4.420 nan 0.000 0.267 291 P C -0.191 177.135 177.300 0.043 0.000 1.201 291 P CA -0.172 62.778 63.100 -0.251 0.000 0.775 291 P CB 0.273 31.599 31.700 -0.624 0.000 0.854 292 T N 0.875 115.476 114.554 0.079 0.000 2.898 292 T HA 0.300 4.649 4.350 -0.002 0.000 0.301 292 T C 0.282 175.143 174.700 0.269 0.000 1.049 292 T CA -0.590 61.598 62.100 0.147 0.000 1.095 292 T CB -0.008 68.892 68.868 0.054 0.000 0.976 292 T HN 0.108 nan 8.240 nan 0.000 0.539 293 L N 3.736 125.044 121.223 0.141 0.000 2.453 293 L HA 0.276 4.615 4.340 -0.002 0.000 0.261 293 L C -1.069 175.764 176.870 -0.061 0.000 1.179 293 L CA -2.271 52.549 54.840 -0.034 0.000 0.813 293 L CB 0.573 42.496 42.059 -0.226 0.000 1.110 293 L HN 0.502 nan 8.230 nan 0.000 0.466 294 P HA -0.224 nan 4.420 nan 0.000 0.217 294 P C 0.968 178.217 177.300 -0.085 0.000 1.158 294 P CA 1.487 64.532 63.100 -0.091 0.000 0.887 294 P CB -0.166 31.445 31.700 -0.150 0.000 0.792 295 N N -0.899 117.722 118.700 -0.132 0.000 2.635 295 N HA -0.102 4.637 4.740 -0.002 0.000 0.191 295 N C 1.344 176.811 175.510 -0.073 0.000 1.155 295 N CA 1.752 54.740 53.050 -0.103 0.000 0.927 295 N CB -0.969 37.440 38.487 -0.132 0.000 0.976 295 N HN 0.298 nan 8.380 nan 0.000 0.448 296 G N -0.617 108.148 108.800 -0.058 0.000 2.254 296 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.225 296 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.225 296 G C 0.022 174.902 174.900 -0.033 0.000 1.003 296 G CA 0.266 45.344 45.100 -0.036 0.000 0.622 296 G HN 0.497 nan 8.290 nan 0.000 0.507 297 K N 0.638 121.005 120.400 -0.054 0.000 2.109 297 K HA 0.524 4.843 4.320 -0.002 0.000 0.243 297 K C -0.071 176.512 176.600 -0.029 0.000 1.006 297 K CA -0.787 55.468 56.287 -0.052 0.000 0.917 297 K CB 0.757 33.209 32.500 -0.081 0.000 1.081 297 K HN 0.119 nan 8.250 nan 0.000 0.468 298 E N 0.987 121.174 120.200 -0.022 0.000 2.366 298 E HA -0.010 4.339 4.350 -0.002 0.000 0.266 298 E C -0.720 175.891 176.600 0.018 0.000 1.051 298 E CA -0.084 56.329 56.400 0.022 0.000 0.884 298 E CB 0.298 30.005 29.700 0.011 0.000 1.006 298 E HN 0.380 nan 8.360 nan 0.000 0.417 299 Y N 1.200 121.479 120.300 -0.036 0.000 2.784 299 Y HA 0.062 4.611 4.550 -0.002 0.000 0.355 299 Y C 0.677 176.508 175.900 -0.115 0.000 1.198 299 Y CA -0.072 57.993 58.100 -0.058 0.000 1.588 299 Y CB 0.090 38.583 38.460 0.055 0.000 1.220 299 Y HN 0.510 nan 8.280 nan 0.000 0.517 300 A N 6.478 129.136 122.820 -0.270 0.000 2.958 300 A HA 0.498 4.817 4.320 -0.002 0.000 0.247 300 A C 1.052 178.473 177.584 -0.273 0.000 1.679 300 A CA 0.148 52.037 52.037 -0.246 0.000 1.345 300 A CB -1.446 17.375 19.000 -0.299 0.000 1.013 300 A HN 0.910 nan 8.150 nan 0.000 0.641 301 A N 0.221 122.986 122.820 -0.091 0.000 2.567 301 A HA 0.378 4.697 4.320 -0.002 0.000 0.236 301 A C 0.030 177.516 177.584 -0.162 0.000 1.088 301 A CA 0.141 52.131 52.037 -0.078 0.000 0.776 301 A CB -0.214 18.840 19.000 0.091 0.000 1.033 301 A HN 0.490 nan 8.150 nan 0.000 0.513 302 F N -0.152 119.722 119.950 -0.126 0.000 2.496 302 F HA 0.419 4.945 4.527 -0.001 0.000 0.344 302 F C 1.383 177.149 175.800 -0.057 0.000 1.155 302 F CA 0.880 58.802 58.000 -0.129 0.000 1.302 302 F CB 0.646 39.527 39.000 -0.197 0.000 1.159 302 F HN 0.573 nan 8.300 nan 0.000 0.595 303 G N 0.989 109.887 108.800 0.163 0.000 2.377 303 G HA2 0.532 4.491 3.960 -0.002 0.000 0.316 303 G HA3 0.532 4.491 3.960 -0.002 0.000 0.316 303 G C -0.107 175.000 174.900 0.344 0.000 1.115 303 G CA -0.290 44.827 45.100 0.029 0.000 0.952 303 G HN 0.954 nan 8.290 nan 0.000 0.441 304 G N 0.119 109.230 108.800 0.519 0.000 2.971 304 G HA2 0.954 4.913 3.960 -0.002 0.000 0.235 304 G HA3 0.954 4.913 3.960 -0.002 0.000 0.235 304 G C 0.189 175.450 174.900 0.603 0.000 1.351 304 G CA -0.304 45.122 45.100 0.542 0.000 1.039 304 G HN 1.719 nan 8.290 nan 0.000 0.563 305 G N -1.559 107.414 108.800 0.288 0.000 2.347 305 G HA2 0.367 4.326 3.960 -0.002 0.000 0.341 305 G HA3 0.367 4.326 3.960 -0.002 0.000 0.341 305 G C -1.340 173.133 174.900 -0.712 0.000 1.287 305 G CA -0.623 44.460 45.100 -0.028 0.000 0.984 305 G HN 0.703 nan 8.290 nan 0.000 0.526 306 K N -0.696 119.239 120.400 -0.775 0.000 2.395 306 K HA 0.899 5.218 4.320 -0.002 0.000 0.245 306 K C -0.056 176.075 176.600 -0.781 0.000 1.017 306 K CA -0.227 55.559 56.287 -0.835 0.000 0.852 306 K CB 2.394 34.585 32.500 -0.515 0.000 1.311 306 K HN 1.327 nan 8.250 nan 0.000 0.452 307 A N 0.439 122.922 122.820 -0.562 0.000 2.532 307 A HA 0.660 4.979 4.320 -0.002 0.000 0.290 307 A C -1.924 175.458 177.584 -0.337 0.000 1.143 307 A CA -0.815 51.052 52.037 -0.284 0.000 0.728 307 A CB 0.624 19.674 19.000 0.083 0.000 1.317 307 A HN 0.673 nan 8.150 nan 0.000 0.414 308 W N 0.775 122.083 121.300 0.013 0.000 2.351 308 W HA 0.503 5.162 4.660 -0.002 0.000 0.311 308 W C 0.203 176.747 176.519 0.042 0.000 1.168 308 W CA -0.348 57.000 57.345 0.005 0.000 1.200 308 W CB 1.691 31.140 29.460 -0.018 0.000 1.221 308 W HN 0.683 nan 8.180 nan 0.000 0.519 309 V N 1.364 121.464 119.914 0.309 0.000 3.074 309 V HA 0.741 4.859 4.120 -0.002 0.000 0.314 309 V C -0.858 175.354 176.094 0.197 0.000 1.117 309 V CA -1.581 60.849 62.300 0.217 0.000 1.014 309 V CB 2.129 34.048 31.823 0.161 0.000 1.057 309 V HN 0.451 nan 8.190 nan 0.000 0.438 310 I N 1.902 122.570 120.570 0.164 0.000 2.468 310 I HA 0.508 4.677 4.170 -0.002 0.000 0.285 310 I C -2.691 173.496 176.117 0.116 0.000 1.039 310 I CA -2.064 59.316 61.300 0.134 0.000 1.074 310 I CB 2.355 40.427 38.000 0.120 0.000 1.228 310 I HN 0.454 nan 8.210 nan 0.000 0.436 311 P HA -0.021 nan 4.420 nan 0.000 0.265 311 P C 0.111 177.450 177.300 0.066 0.000 1.193 311 P CA -0.179 62.961 63.100 0.066 0.000 0.765 311 P CB 0.586 32.312 31.700 0.043 0.000 0.823 312 Q N 3.210 123.048 119.800 0.063 0.000 2.364 312 Q HA -0.111 4.228 4.340 -0.002 0.000 0.209 312 Q C 1.222 177.250 176.000 0.046 0.000 0.977 312 Q CA 2.038 57.880 55.803 0.065 0.000 0.885 312 Q CB -0.922 27.855 28.738 0.066 0.000 0.941 312 Q HN 0.365 nan 8.270 nan 0.000 0.464 313 A N 0.874 123.715 122.820 0.034 0.000 2.379 313 A HA 0.391 4.710 4.320 -0.002 0.000 0.236 313 A C 0.467 178.064 177.584 0.022 0.000 1.272 313 A CA 0.009 52.060 52.037 0.023 0.000 0.886 313 A CB -0.350 18.657 19.000 0.013 0.000 0.962 313 A HN 0.383 nan 8.150 nan 0.000 0.504 314 V N -2.219 117.713 119.914 0.031 0.000 2.843 314 V HA 0.135 4.254 4.120 -0.002 0.000 0.305 314 V C 1.151 177.260 176.094 0.025 0.000 1.065 314 V CA -0.134 62.183 62.300 0.030 0.000 1.116 314 V CB 0.498 32.346 31.823 0.042 0.000 0.968 314 V HN 0.443 nan 8.190 nan 0.000 0.487 315 K N 1.812 122.223 120.400 0.019 0.000 2.026 315 K HA -0.073 4.246 4.320 -0.002 0.000 0.208 315 K C 0.870 177.480 176.600 0.018 0.000 1.048 315 K CA 1.562 57.858 56.287 0.015 0.000 0.929 315 K CB -0.069 32.436 32.500 0.009 0.000 0.713 315 K HN 0.810 nan 8.250 nan 0.000 0.439 316 N N 0.495 119.208 118.700 0.022 0.000 2.372 316 N HA 0.057 4.795 4.740 -0.002 0.000 0.285 316 N C 0.021 175.553 175.510 0.036 0.000 1.008 316 N CA -0.093 52.972 53.050 0.025 0.000 0.880 316 N CB 1.998 40.498 38.487 0.022 0.000 1.239 316 N HN -0.076 nan 8.380 nan 0.000 0.484 317 L N 3.756 125.001 121.223 0.037 0.000 2.200 317 L HA 0.252 4.591 4.340 -0.002 0.000 0.200 317 L C 1.825 178.724 176.870 0.048 0.000 1.072 317 L CA 1.471 56.337 54.840 0.044 0.000 0.787 317 L CB -0.402 41.681 42.059 0.040 0.000 0.957 317 L HN 0.559 nan 8.230 nan 0.000 0.459 318 E N 0.231 120.456 120.200 0.042 0.000 2.130 318 E HA -0.240 4.109 4.350 -0.002 0.000 0.196 318 E C 1.956 178.591 176.600 0.058 0.000 0.998 318 E CA 1.515 57.942 56.400 0.044 0.000 0.806 318 E CB -0.200 29.521 29.700 0.035 0.000 0.738 318 E HN 0.621 nan 8.360 nan 0.000 0.459 319 A N 0.342 123.197 122.820 0.057 0.000 2.072 319 A HA 0.009 4.328 4.320 -0.002 0.000 0.216 319 A C 2.335 179.976 177.584 0.095 0.000 1.156 319 A CA 0.771 52.851 52.037 0.072 0.000 0.701 319 A CB 0.048 19.077 19.000 0.048 0.000 0.816 319 A HN 0.057 nan 8.150 nan 0.000 0.458 320 S N -0.645 115.106 115.700 0.085 0.000 2.348 320 S HA -0.109 4.360 4.470 -0.002 0.000 0.219 320 S C 2.095 176.756 174.600 0.101 0.000 1.033 320 S CA 1.334 59.595 58.200 0.101 0.000 0.974 320 S CB -0.216 63.036 63.200 0.087 0.000 0.868 320 S HN 0.644 nan 8.310 nan 0.000 0.459 321 Q N 1.737 121.587 119.800 0.084 0.000 2.308 321 Q HA -0.074 4.265 4.340 -0.002 0.000 0.209 321 Q C 1.707 177.757 176.000 0.083 0.000 0.985 321 Q CA 1.581 57.429 55.803 0.075 0.000 0.881 321 Q CB -0.141 28.635 28.738 0.062 0.000 0.917 321 Q HN 0.354 nan 8.270 nan 0.000 0.443 322 K N -1.166 119.300 120.400 0.110 0.000 2.005 322 K HA -0.056 4.263 4.320 -0.002 0.000 0.206 322 K C 1.746 178.442 176.600 0.160 0.000 1.044 322 K CA 1.065 57.441 56.287 0.147 0.000 0.942 322 K CB -0.325 32.280 32.500 0.175 0.000 0.727 322 K HN 0.264 nan 8.250 nan 0.000 0.439 323 F N 1.835 121.746 119.950 -0.064 0.000 2.333 323 F HA -0.145 4.381 4.527 -0.002 0.000 0.300 323 F C 1.716 177.378 175.800 -0.230 0.000 1.083 323 F CA 0.676 58.488 58.000 -0.313 0.000 1.395 323 F CB -0.100 38.635 39.000 -0.442 0.000 1.056 323 F HN -0.254 nan 8.300 nan 0.000 0.529 324 V N 0.068 119.849 119.914 -0.222 0.000 2.270 324 V HA -0.262 3.857 4.120 -0.002 0.000 0.245 324 V C 2.156 178.170 176.094 -0.133 0.000 1.043 324 V CA 2.147 64.294 62.300 -0.255 0.000 1.014 324 V CB -0.666 31.139 31.823 -0.029 0.000 0.645 324 V HN 0.145 nan 8.190 nan 0.000 0.447 325 D N -0.583 119.812 120.400 -0.008 0.000 2.190 325 D HA -0.204 4.435 4.640 -0.002 0.000 0.200 325 D C 1.824 178.163 176.300 0.065 0.000 0.992 325 D CA 1.311 55.341 54.000 0.051 0.000 0.854 325 D CB -0.224 40.632 40.800 0.093 0.000 0.936 325 D HN 0.439 nan 8.370 nan 0.000 0.462 326 F N 0.525 120.400 119.950 -0.126 0.000 2.163 326 F HA 0.011 4.537 4.527 -0.002 0.000 0.297 326 F C 2.121 177.800 175.800 -0.202 0.000 1.094 326 F CA 0.748 58.676 58.000 -0.121 0.000 1.290 326 F CB -0.186 38.751 39.000 -0.106 0.000 1.017 326 F HN -0.103 nan 8.300 nan 0.000 0.483 327 L N -0.184 120.837 121.223 -0.336 0.000 2.201 327 L HA -0.147 4.192 4.340 -0.002 0.000 0.212 327 L C 2.115 178.959 176.870 -0.045 0.000 1.105 327 L CA 1.070 55.706 54.840 -0.339 0.000 0.775 327 L CB -0.440 41.159 42.059 -0.766 0.000 0.913 327 L HN 0.192 nan 8.230 nan 0.000 0.440 328 V N -3.760 116.144 119.914 -0.016 0.000 3.506 328 V HA 0.310 4.429 4.120 -0.002 0.000 0.263 328 V C 1.290 177.376 176.094 -0.014 0.000 1.203 328 V CA 0.039 62.375 62.300 0.060 0.000 1.133 328 V CB -1.013 30.874 31.823 0.107 0.000 0.802 328 V HN 0.172 nan 8.190 nan 0.000 0.459 329 A N 1.380 124.143 122.820 -0.096 0.000 2.531 329 A HA 0.291 4.610 4.320 -0.002 0.000 0.236 329 A C 1.632 179.138 177.584 -0.129 0.000 1.062 329 A CA 0.878 52.840 52.037 -0.124 0.000 0.760 329 A CB -0.158 18.714 19.000 -0.214 0.000 0.995 329 A HN 0.468 nan 8.150 nan 0.000 0.501 330 T N 1.165 115.664 114.554 -0.092 0.000 2.620 330 T HA -0.197 4.152 4.350 -0.002 0.000 0.267 330 T C 1.743 176.370 174.700 -0.123 0.000 1.044 330 T CA 1.870 63.917 62.100 -0.087 0.000 1.161 330 T CB -0.255 68.569 68.868 -0.074 0.000 0.862 330 T HN 0.749 nan 8.240 nan 0.000 0.438 331 E N 0.708 120.817 120.200 -0.152 0.000 2.058 331 E HA -0.157 4.192 4.350 -0.002 0.000 0.194 331 E C 2.462 178.985 176.600 -0.128 0.000 0.997 331 E CA 1.360 57.666 56.400 -0.156 0.000 0.801 331 E CB -0.224 29.391 29.700 -0.141 0.000 0.746 331 E HN 0.452 nan 8.360 nan 0.000 0.450 332 Q N 0.143 119.831 119.800 -0.187 0.000 2.170 332 Q HA -0.097 4.242 4.340 -0.002 0.000 0.203 332 Q C 2.059 178.129 176.000 0.118 0.000 0.976 332 Q CA 1.036 56.789 55.803 -0.084 0.000 0.858 332 Q CB -0.060 28.515 28.738 -0.272 0.000 0.907 332 Q HN 0.232 nan 8.270 nan 0.000 0.433 333 Q N -0.201 119.622 119.800 0.039 0.000 2.245 333 Q HA -0.049 4.290 4.340 -0.002 0.000 0.201 333 Q C 1.623 177.674 176.000 0.084 0.000 0.955 333 Q CA 0.809 56.658 55.803 0.076 0.000 0.870 333 Q CB 0.149 28.909 28.738 0.036 0.000 0.945 333 Q HN 0.386 nan 8.270 nan 0.000 0.461 334 K N -0.075 120.327 120.400 0.003 0.000 2.062 334 K HA -0.050 4.269 4.320 -0.002 0.000 0.205 334 K C 2.141 178.825 176.600 0.139 0.000 1.051 334 K CA 0.824 57.083 56.287 -0.047 0.000 0.941 334 K CB 0.112 32.339 32.500 -0.455 0.000 0.719 334 K HN -0.031 nan 8.250 nan 0.000 0.440 335 V N 1.871 121.865 119.914 0.133 0.000 2.343 335 V HA -0.251 3.868 4.120 -0.002 0.000 0.247 335 V C 2.213 178.494 176.094 0.312 0.000 1.051 335 V CA 1.401 63.839 62.300 0.230 0.000 1.036 335 V CB -0.400 31.557 31.823 0.224 0.000 0.654 335 V HN 0.258 nan 8.190 nan 0.000 0.451 336 L N -0.460 120.935 121.223 0.287 0.000 1.990 336 L HA -0.256 4.083 4.340 -0.002 0.000 0.213 336 L C 2.342 179.194 176.870 -0.030 0.000 1.072 336 L CA 2.468 57.223 54.840 -0.142 0.000 0.755 336 L CB -0.872 41.034 42.059 -0.255 0.000 0.889 336 L HN 0.462 nan 8.230 nan 0.000 0.432 337 Y N 0.631 120.937 120.300 0.010 0.000 2.070 337 Y HA -0.315 4.234 4.550 -0.002 0.000 0.280 337 Y C 2.399 178.330 175.900 0.052 0.000 1.148 337 Y CA 2.163 60.284 58.100 0.035 0.000 1.125 337 Y CB -0.741 37.786 38.460 0.111 0.000 0.975 337 Y HN 0.354 nan 8.280 nan 0.000 0.492 338 D N 0.209 120.647 120.400 0.064 0.000 2.218 338 D HA -0.234 4.405 4.640 -0.002 0.000 0.194 338 D C 1.542 177.777 176.300 -0.109 0.000 1.007 338 D CA 2.052 56.042 54.000 -0.016 0.000 0.879 338 D CB -0.193 40.702 40.800 0.158 0.000 0.918 338 D HN 0.466 nan 8.370 nan 0.000 0.449 339 K N -1.032 119.331 120.400 -0.061 0.000 2.374 339 K HA 0.090 4.408 4.320 -0.002 0.000 0.202 339 K C 1.202 177.719 176.600 -0.138 0.000 1.040 339 K CA 0.343 56.600 56.287 -0.049 0.000 1.085 339 K CB 1.046 33.596 32.500 0.084 0.000 0.873 339 K HN 0.162 nan 8.250 nan 0.000 0.539 340 T N -4.207 110.214 114.554 -0.221 0.000 3.029 340 T HA 0.072 4.421 4.350 -0.002 0.000 0.256 340 T C 0.597 175.169 174.700 -0.214 0.000 0.914 340 T CA 0.109 62.058 62.100 -0.252 0.000 0.880 340 T CB -0.097 68.554 68.868 -0.362 0.000 1.246 340 T HN 0.234 nan 8.240 nan 0.000 0.523 341 N N 0.702 119.219 118.700 -0.304 0.000 2.909 341 N HA -0.158 4.581 4.740 -0.002 0.000 0.242 341 N C -0.816 174.693 175.510 -0.002 0.000 0.975 341 N CA 0.788 53.682 53.050 -0.261 0.000 0.921 341 N CB -0.777 37.633 38.487 -0.129 0.000 1.112 341 N HN 0.642 nan 8.380 nan 0.000 0.581 342 E N 0.757 120.960 120.200 0.005 0.000 2.200 342 E HA 0.177 4.526 4.350 -0.002 0.000 0.283 342 E C -0.186 176.516 176.600 0.169 0.000 1.015 342 E CA -0.617 55.823 56.400 0.066 0.000 0.819 342 E CB 0.839 30.522 29.700 -0.029 0.000 1.081 342 E HN 0.196 nan 8.360 nan 0.000 0.397 343 I N 6.276 126.924 120.570 0.131 0.000 2.664 343 I HA -0.001 4.168 4.170 -0.002 0.000 0.284 343 I C -2.141 173.976 176.117 -0.001 0.000 1.154 343 I CA -1.383 59.951 61.300 0.057 0.000 1.402 343 I CB -0.343 37.649 38.000 -0.013 0.000 1.395 343 I HN 0.218 nan 8.210 nan 0.000 0.545 344 P HA 0.046 nan 4.420 nan 0.000 0.269 344 P C 0.094 177.359 177.300 -0.058 0.000 1.209 344 P CA -0.064 63.031 63.100 -0.008 0.000 0.776 344 P CB 0.908 32.618 31.700 0.017 0.000 0.876 345 A N 2.810 125.608 122.820 -0.037 0.000 2.030 345 A HA -0.041 4.277 4.320 -0.002 0.000 0.215 345 A C 1.136 178.704 177.584 -0.027 0.000 1.164 345 A CA 0.483 52.492 52.037 -0.045 0.000 0.697 345 A CB -0.758 18.264 19.000 0.037 0.000 0.827 345 A HN 0.611 nan 8.150 nan 0.000 0.457 346 N N 1.501 120.200 118.700 -0.001 0.000 2.440 346 N HA -0.030 4.709 4.740 -0.002 0.000 0.265 346 N C 1.234 176.736 175.510 -0.014 0.000 1.239 346 N CA 1.089 54.140 53.050 0.002 0.000 0.909 346 N CB 0.899 39.392 38.487 0.009 0.000 1.066 346 N HN 0.377 nan 8.380 nan 0.000 0.474 347 T N 1.394 115.942 114.554 -0.010 0.000 2.788 347 T HA -0.134 4.215 4.350 -0.002 0.000 0.268 347 T C 1.356 176.052 174.700 -0.008 0.000 1.044 347 T CA 1.210 63.302 62.100 -0.013 0.000 1.139 347 T CB -0.121 68.747 68.868 -0.000 0.000 0.867 347 T HN 0.602 nan 8.240 nan 0.000 0.454 348 E N 1.303 121.501 120.200 -0.002 0.000 2.046 348 E HA 0.086 4.435 4.350 -0.002 0.000 0.190 348 E C 2.612 179.221 176.600 0.015 0.000 0.982 348 E CA 0.896 57.298 56.400 0.004 0.000 0.800 348 E CB -0.310 29.387 29.700 -0.005 0.000 0.756 348 E HN 0.646 nan 8.360 nan 0.000 0.449 349 A N 1.057 123.879 122.820 0.003 0.000 2.015 349 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 349 A C 2.014 179.625 177.584 0.044 0.000 1.163 349 A CA 1.296 53.348 52.037 0.025 0.000 0.646 349 A CB -0.342 18.660 19.000 0.004 0.000 0.806 349 A HN 0.053 nan 8.150 nan 0.000 0.448 350 R N -0.618 119.873 120.500 -0.014 0.000 2.066 350 R HA -0.085 4.254 4.340 -0.002 0.000 0.232 350 R C 2.451 178.704 176.300 -0.078 0.000 1.131 350 R CA 1.671 57.728 56.100 -0.071 0.000 0.955 350 R CB -0.423 29.828 30.300 -0.082 0.000 0.851 350 R HN 0.423 nan 8.270 nan 0.000 0.432 351 S N -0.591 115.092 115.700 -0.027 0.000 2.382 351 S HA -0.212 4.257 4.470 -0.002 0.000 0.228 351 S C 1.590 176.183 174.600 -0.010 0.000 1.027 351 S CA 1.320 59.508 58.200 -0.021 0.000 0.991 351 S CB -0.415 62.788 63.200 0.005 0.000 0.823 351 S HN 0.536 nan 8.310 nan 0.000 0.469 352 Y N 1.921 122.159 120.300 -0.104 0.000 2.128 352 Y HA -0.205 4.344 4.550 -0.002 0.000 0.284 352 Y C 2.344 178.126 175.900 -0.197 0.000 1.154 352 Y CA 1.654 59.692 58.100 -0.102 0.000 1.149 352 Y CB -0.783 37.639 38.460 -0.063 0.000 0.976 352 Y HN 0.284 nan 8.280 nan 0.000 0.505 353 A N 0.194 122.790 122.820 -0.374 0.000 1.940 353 A HA -0.277 4.042 4.320 -0.002 0.000 0.219 353 A C 2.175 179.430 177.584 -0.549 0.000 1.176 353 A CA 1.924 53.420 52.037 -0.903 0.000 0.631 353 A CB -0.962 17.391 19.000 -1.078 0.000 0.814 353 A HN 0.689 nan 8.150 nan 0.000 0.446 354 E N -0.634 119.384 120.200 -0.304 0.000 2.265 354 E HA -0.122 4.227 4.350 -0.002 0.000 0.196 354 E C 1.948 178.455 176.600 -0.155 0.000 0.996 354 E CA 0.769 57.061 56.400 -0.179 0.000 0.832 354 E CB -0.330 29.305 29.700 -0.108 0.000 0.756 354 E HN 0.587 nan 8.360 nan 0.000 0.491 355 G N 1.064 109.745 108.800 -0.197 0.000 2.402 355 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.216 355 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.216 355 G C 1.512 176.326 174.900 -0.145 0.000 1.162 355 G CA 0.243 45.248 45.100 -0.159 0.000 0.777 355 G HN 0.087 nan 8.290 nan 0.000 0.539 356 K N 0.310 120.600 120.400 -0.183 0.000 2.362 356 K HA -0.146 4.173 4.320 -0.002 0.000 0.202 356 K C 1.064 177.643 176.600 -0.035 0.000 1.045 356 K CA 0.776 57.014 56.287 -0.083 0.000 0.936 356 K CB -0.363 32.151 32.500 0.023 0.000 0.747 356 K HN 0.453 nan 8.250 nan 0.000 0.467 357 N N 1.235 119.908 118.700 -0.045 0.000 2.725 357 N HA -0.169 4.570 4.740 -0.002 0.000 0.249 357 N C -0.711 174.797 175.510 -0.003 0.000 1.103 357 N CA 0.777 53.812 53.050 -0.025 0.000 0.707 357 N CB -0.488 37.985 38.487 -0.023 0.000 1.043 357 N HN 0.352 nan 8.380 nan 0.000 0.553 358 D N 0.020 120.431 120.400 0.017 0.000 2.264 358 D HA 0.091 4.730 4.640 -0.002 0.000 0.249 358 D C 0.741 177.061 176.300 0.034 0.000 1.070 358 D CA -0.087 53.935 54.000 0.037 0.000 0.912 358 D CB 1.038 41.887 40.800 0.082 0.000 1.193 358 D HN 0.335 nan 8.370 nan 0.000 0.427 359 E N 1.297 121.517 120.200 0.033 0.000 2.072 359 E HA -0.143 4.206 4.350 -0.002 0.000 0.191 359 E C 1.746 178.365 176.600 0.032 0.000 0.985 359 E CA 0.544 56.964 56.400 0.033 0.000 0.801 359 E CB 0.075 29.793 29.700 0.030 0.000 0.750 359 E HN 0.427 nan 8.360 nan 0.000 0.452 360 L N 0.890 122.152 121.223 0.066 0.000 1.994 360 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 360 L C 2.213 179.101 176.870 0.029 0.000 1.071 360 L CA 2.000 56.865 54.840 0.041 0.000 0.745 360 L CB -0.829 41.303 42.059 0.121 0.000 0.892 360 L HN 0.042 nan 8.230 nan 0.000 0.431 361 T N -0.929 113.667 114.554 0.070 0.000 2.652 361 T HA -0.201 4.148 4.350 -0.002 0.000 0.267 361 T C 1.727 176.424 174.700 -0.006 0.000 1.039 361 T CA 2.176 64.309 62.100 0.056 0.000 1.153 361 T CB -0.713 68.204 68.868 0.083 0.000 0.863 361 T HN 0.477 nan 8.240 nan 0.000 0.428 362 T N 1.970 116.518 114.554 -0.011 0.000 2.746 362 T HA -0.022 4.327 4.350 -0.002 0.000 0.267 362 T C 2.412 177.104 174.700 -0.013 0.000 1.039 362 T CA 1.166 63.253 62.100 -0.022 0.000 1.142 362 T CB -0.611 68.246 68.868 -0.017 0.000 0.866 362 T HN 0.444 nan 8.240 nan 0.000 0.444 363 A N 1.097 123.906 122.820 -0.018 0.000 1.883 363 A HA -0.072 4.247 4.320 -0.002 0.000 0.217 363 A C 2.607 180.183 177.584 -0.014 0.000 1.186 363 A CA 1.539 53.557 52.037 -0.032 0.000 0.624 363 A CB -1.136 17.817 19.000 -0.078 0.000 0.822 363 A HN 0.341 nan 8.150 nan 0.000 0.444 364 V N 0.247 120.158 119.914 -0.006 0.000 2.255 364 V HA -0.316 3.803 4.120 -0.002 0.000 0.247 364 V C 2.446 178.594 176.094 0.091 0.000 1.051 364 V CA 2.225 64.551 62.300 0.044 0.000 1.018 364 V CB -0.771 31.078 31.823 0.044 0.000 0.641 364 V HN 0.582 nan 8.190 nan 0.000 0.445 365 I N -0.466 120.127 120.570 0.039 0.000 2.091 365 I HA -0.306 3.863 4.170 -0.002 0.000 0.239 365 I C 2.566 178.739 176.117 0.093 0.000 1.061 365 I CA 1.880 63.202 61.300 0.036 0.000 1.317 365 I CB -0.461 37.525 38.000 -0.024 0.000 1.031 365 I HN 0.237 nan 8.210 nan 0.000 0.401 366 K N -0.109 120.324 120.400 0.054 0.000 2.283 366 K HA -0.206 4.113 4.320 -0.002 0.000 0.202 366 K C 2.079 178.718 176.600 0.066 0.000 1.048 366 K CA 0.940 57.257 56.287 0.050 0.000 0.948 366 K CB -0.055 32.455 32.500 0.017 0.000 0.742 366 K HN 0.222 nan 8.250 nan 0.000 0.458 367 Q N 0.017 119.864 119.800 0.080 0.000 2.269 367 Q HA -0.021 4.318 4.340 -0.002 0.000 0.201 367 Q C 1.493 177.561 176.000 0.114 0.000 0.946 367 Q CA 0.817 56.664 55.803 0.074 0.000 0.877 367 Q CB -0.112 28.654 28.738 0.047 0.000 0.963 367 Q HN 0.208 nan 8.270 nan 0.000 0.472 368 F N 0.955 120.922 119.950 0.028 0.000 2.269 368 F HA -0.116 4.409 4.527 -0.002 0.000 0.301 368 F C 1.457 177.277 175.800 0.033 0.000 1.082 368 F CA 1.233 59.260 58.000 0.045 0.000 1.360 368 F CB 0.214 39.245 39.000 0.052 0.000 1.041 368 F HN 0.013 nan 8.300 nan 0.000 0.512 369 K N -0.136 120.366 120.400 0.170 0.000 2.283 369 K HA -0.123 4.196 4.320 -0.002 0.000 0.202 369 K C 0.724 177.322 176.600 -0.004 0.000 1.048 369 K CA 1.507 57.846 56.287 0.086 0.000 0.948 369 K CB -0.414 32.132 32.500 0.077 0.000 0.742 369 K HN 0.465 nan 8.250 nan 0.000 0.458 370 N N 0.340 119.023 118.700 -0.028 0.000 2.187 370 N HA -0.031 4.708 4.740 -0.002 0.000 0.212 370 N C -0.505 174.948 175.510 -0.095 0.000 1.152 370 N CA -0.139 52.881 53.050 -0.050 0.000 0.872 370 N CB 0.929 39.405 38.487 -0.019 0.000 1.025 370 N HN 0.067 nan 8.380 nan 0.000 0.514 371 T N -0.200 114.254 114.554 -0.167 0.000 2.794 371 T HA 0.239 4.588 4.350 -0.002 0.000 0.296 371 T C 0.032 174.618 174.700 -0.190 0.000 0.949 371 T CA -0.827 61.152 62.100 -0.201 0.000 1.101 371 T CB 1.221 69.899 68.868 -0.317 0.000 0.905 371 T HN 0.101 nan 8.240 nan 0.000 0.516 372 Q N 3.778 123.515 119.800 -0.107 0.000 2.222 372 Q HA 0.662 5.001 4.340 -0.002 0.000 0.252 372 Q C -2.718 173.310 176.000 0.047 0.000 0.926 372 Q CA -2.047 53.733 55.803 -0.040 0.000 0.899 372 Q CB 1.021 29.753 28.738 -0.010 0.000 1.250 372 Q HN 0.410 nan 8.270 nan 0.000 0.441 373 P HA 0.113 nan 4.420 nan 0.000 0.276 373 P C -1.130 176.329 177.300 0.266 0.000 1.252 373 P CA -0.691 62.492 63.100 0.137 0.000 0.802 373 P CB 0.697 32.436 31.700 0.065 0.000 1.035 374 L N 3.198 124.542 121.223 0.202 0.000 2.312 374 L HA 0.401 4.740 4.340 -0.002 0.000 0.287 374 L C -2.346 174.542 176.870 0.031 0.000 1.091 374 L CA -2.182 52.642 54.840 -0.027 0.000 0.846 374 L CB -0.513 41.374 42.059 -0.286 0.000 1.219 374 L HN 0.190 nan 8.230 nan 0.000 0.439 375 P HA 0.014 nan 4.420 nan 0.000 0.264 375 P C -0.429 176.957 177.300 0.143 0.000 1.173 375 P CA 0.472 63.663 63.100 0.151 0.000 0.761 375 P CB 0.346 32.193 31.700 0.245 0.000 0.794 376 N N 2.175 120.963 118.700 0.147 0.000 2.197 376 N HA 0.038 4.777 4.740 -0.002 0.000 0.228 376 N C 0.363 175.942 175.510 0.115 0.000 1.212 376 N CA -0.264 52.863 53.050 0.129 0.000 0.883 376 N CB -0.581 37.971 38.487 0.108 0.000 1.107 376 N HN 0.433 nan 8.380 nan 0.000 0.519 377 I N -2.142 118.503 120.570 0.125 0.000 3.138 377 I HA 0.241 4.410 4.170 -0.002 0.000 0.288 377 I C 1.187 177.360 176.117 0.093 0.000 1.148 377 I CA -0.526 60.818 61.300 0.073 0.000 1.315 377 I CB 0.579 38.578 38.000 -0.002 0.000 1.426 377 I HN -0.219 nan 8.210 nan 0.000 0.615 378 S N 1.050 116.777 115.700 0.046 0.000 2.368 378 S HA -0.178 4.291 4.470 -0.002 0.000 0.225 378 S C 1.631 176.291 174.600 0.100 0.000 1.030 378 S CA 1.662 59.898 58.200 0.061 0.000 0.999 378 S CB -0.363 62.853 63.200 0.026 0.000 0.844 378 S HN 0.771 nan 8.310 nan 0.000 0.459 379 Q N 0.378 120.220 119.800 0.071 0.000 2.437 379 Q HA 0.128 4.467 4.340 -0.002 0.000 0.210 379 Q C 1.839 178.086 176.000 0.410 0.000 0.972 379 Q CA 0.563 56.450 55.803 0.141 0.000 0.903 379 Q CB -0.358 28.343 28.738 -0.062 0.000 0.967 379 Q HN 0.394 nan 8.270 nan 0.000 0.486 380 M N -0.297 119.574 119.600 0.452 0.000 2.358 380 M HA -0.096 4.383 4.480 -0.002 0.000 0.264 380 M C 1.857 178.277 176.300 0.199 0.000 1.064 380 M CA 1.175 56.646 55.300 0.286 0.000 1.093 380 M CB -0.434 32.313 32.600 0.245 0.000 1.401 380 M HN 0.153 nan 8.290 nan 0.000 0.440 381 S N -0.482 115.366 115.700 0.247 0.000 2.419 381 S HA -0.037 4.432 4.470 -0.002 0.000 0.233 381 S C 1.936 176.667 174.600 0.219 0.000 1.016 381 S CA 1.235 59.591 58.200 0.260 0.000 0.974 381 S CB -0.324 62.974 63.200 0.164 0.000 0.786 381 S HN 0.632 nan 8.310 nan 0.000 0.492 382 A N 0.644 123.559 122.820 0.159 0.000 1.898 382 A HA 0.104 4.422 4.320 -0.002 0.000 0.214 382 A C 2.275 179.888 177.584 0.049 0.000 1.183 382 A CA 1.337 53.438 52.037 0.107 0.000 0.622 382 A CB -0.905 18.156 19.000 0.103 0.000 0.824 382 A HN 0.422 nan 8.150 nan 0.000 0.444 383 V N -1.563 118.326 119.914 -0.042 0.000 2.332 383 V HA -0.338 3.781 4.120 -0.002 0.000 0.248 383 V C 2.259 178.173 176.094 -0.299 0.000 1.055 383 V CA 1.979 64.121 62.300 -0.262 0.000 1.038 383 V CB -1.270 30.259 31.823 -0.489 0.000 0.651 383 V HN 0.775 nan 8.190 nan 0.000 0.450 384 W N 0.393 121.625 121.300 -0.113 0.000 2.290 384 W HA -0.260 4.399 4.660 -0.001 0.000 0.328 384 W C 2.389 178.849 176.519 -0.098 0.000 1.272 384 W CA 1.970 59.264 57.345 -0.086 0.000 1.262 384 W CB -0.632 28.835 29.460 0.013 0.000 1.151 384 W HN 0.238 nan 8.180 nan 0.000 0.473 385 D N -1.515 118.988 120.400 0.172 0.000 2.085 385 D HA -0.100 4.539 4.640 -0.002 0.000 0.199 385 D C -0.417 175.898 176.300 0.026 0.000 0.981 385 D CA 1.510 55.572 54.000 0.103 0.000 0.834 385 D CB -1.749 39.101 40.800 0.083 0.000 0.992 385 D HN -0.094 nan 8.370 nan 0.000 0.457 386 P HA -0.134 nan 4.420 nan 0.000 0.218 386 P C 0.706 177.949 177.300 -0.095 0.000 1.146 386 P CA 1.659 64.731 63.100 -0.047 0.000 0.813 386 P CB -0.012 31.652 31.700 -0.061 0.000 0.778 387 A N 0.613 123.299 122.820 -0.223 0.000 1.874 387 A HA -0.167 4.152 4.320 -0.002 0.000 0.214 387 A C 2.234 179.751 177.584 -0.112 0.000 1.189 387 A CA 1.757 53.563 52.037 -0.385 0.000 0.615 387 A CB -0.969 17.311 19.000 -1.200 0.000 0.830 387 A HN 0.272 nan 8.150 nan 0.000 0.443 388 K N -0.315 120.104 120.400 0.032 0.000 2.032 388 K HA -0.197 4.122 4.320 -0.002 0.000 0.209 388 K C 1.447 178.240 176.600 0.323 0.000 1.048 388 K CA 1.808 58.253 56.287 0.263 0.000 0.927 388 K CB -0.537 32.181 32.500 0.363 0.000 0.712 388 K HN 0.284 nan 8.250 nan 0.000 0.441 389 N N 1.158 119.997 118.700 0.231 0.000 2.166 389 N HA -0.187 4.552 4.740 -0.002 0.000 0.186 389 N C 1.792 177.403 175.510 0.169 0.000 1.019 389 N CA 1.705 54.885 53.050 0.217 0.000 0.856 389 N CB -0.328 38.214 38.487 0.091 0.000 0.993 389 N HN 0.394 nan 8.380 nan 0.000 0.426 390 M N 0.569 120.221 119.600 0.088 0.000 2.106 390 M HA -0.173 4.306 4.480 -0.002 0.000 0.259 390 M C 1.687 178.023 176.300 0.060 0.000 1.068 390 M CA 1.465 56.795 55.300 0.049 0.000 1.100 390 M CB -0.045 32.557 32.600 0.003 0.000 1.351 390 M HN 0.063 nan 8.290 nan 0.000 0.404 391 L N -0.704 120.564 121.223 0.074 0.000 2.005 391 L HA -0.169 4.170 4.340 -0.002 0.000 0.207 391 L C 2.311 179.131 176.870 -0.084 0.000 1.072 391 L CA 1.386 56.222 54.840 -0.007 0.000 0.744 391 L CB -0.810 41.242 42.059 -0.012 0.000 0.895 391 L HN 0.241 nan 8.230 nan 0.000 0.433 392 F N 0.643 120.594 119.950 0.001 0.000 2.046 392 F HA -0.293 4.233 4.527 -0.002 0.000 0.297 392 F C 2.474 178.253 175.800 -0.035 0.000 1.123 392 F CA 1.639 59.622 58.000 -0.028 0.000 1.199 392 F CB -0.519 38.483 39.000 0.004 0.000 0.972 392 F HN 0.142 nan 8.300 nan 0.000 0.474 393 D N 0.102 120.615 120.400 0.189 0.000 2.172 393 D HA -0.221 4.418 4.640 -0.002 0.000 0.196 393 D C 2.196 178.525 176.300 0.049 0.000 0.999 393 D CA 1.615 55.673 54.000 0.096 0.000 0.856 393 D CB -0.547 40.294 40.800 0.068 0.000 0.934 393 D HN 0.322 nan 8.370 nan 0.000 0.453 394 A N 0.522 123.355 122.820 0.023 0.000 1.878 394 A HA -0.054 4.265 4.320 -0.002 0.000 0.213 394 A C 2.436 180.004 177.584 -0.027 0.000 1.192 394 A CA 1.429 53.464 52.037 -0.002 0.000 0.619 394 A CB -0.637 18.358 19.000 -0.007 0.000 0.837 394 A HN 0.211 nan 8.150 nan 0.000 0.446 395 V N -0.788 119.066 119.914 -0.100 0.000 2.809 395 V HA -0.132 3.987 4.120 -0.002 0.000 0.256 395 V C 2.259 178.308 176.094 -0.075 0.000 1.080 395 V CA 2.276 64.462 62.300 -0.190 0.000 1.102 395 V CB -1.143 30.252 31.823 -0.714 0.000 0.705 395 V HN 0.626 nan 8.190 nan 0.000 0.475 396 S N 0.453 116.146 115.700 -0.013 0.000 2.406 396 S HA 0.299 4.768 4.470 -0.002 0.000 0.228 396 S C 1.925 176.552 174.600 0.045 0.000 1.020 396 S CA 1.202 59.429 58.200 0.046 0.000 0.965 396 S CB 0.003 63.252 63.200 0.080 0.000 0.798 396 S HN 1.741 nan 8.310 nan 0.000 0.488 397 G N 0.743 109.561 108.800 0.031 0.000 2.201 397 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.212 397 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.212 397 G C 0.708 175.624 174.900 0.026 0.000 0.994 397 G CA 0.482 45.599 45.100 0.029 0.000 0.644 397 G HN 0.522 nan 8.290 nan 0.000 0.508 398 Q N 0.197 120.015 119.800 0.031 0.000 2.112 398 Q HA -0.012 4.326 4.340 -0.002 0.000 0.206 398 Q C 0.981 176.994 176.000 0.021 0.000 0.987 398 Q CA 1.722 57.542 55.803 0.028 0.000 0.858 398 Q CB -0.039 28.720 28.738 0.036 0.000 0.905 398 Q HN 0.582 nan 8.270 nan 0.000 0.420 399 K N 0.962 121.373 120.400 0.019 0.000 2.443 399 K HA 0.174 4.493 4.320 -0.002 0.000 0.251 399 K C -1.277 175.328 176.600 0.008 0.000 0.972 399 K CA -0.673 55.622 56.287 0.012 0.000 0.833 399 K CB 1.477 33.984 32.500 0.012 0.000 1.317 399 K HN 0.159 nan 8.250 nan 0.000 0.441 400 D N 0.393 120.795 120.400 0.004 0.000 2.377 400 D HA 0.072 4.711 4.640 -0.002 0.000 0.245 400 D C 0.727 177.025 176.300 -0.003 0.000 1.196 400 D CA -0.305 53.695 54.000 0.000 0.000 0.962 400 D CB 1.069 41.868 40.800 -0.002 0.000 1.127 400 D HN 0.506 nan 8.370 nan 0.000 0.471 401 A N 0.941 123.757 122.820 -0.007 0.000 1.883 401 A HA -0.257 4.061 4.320 -0.002 0.000 0.217 401 A C 2.090 179.664 177.584 -0.017 0.000 1.186 401 A CA 2.488 54.518 52.037 -0.012 0.000 0.624 401 A CB -0.712 18.280 19.000 -0.014 0.000 0.822 401 A HN 0.656 nan 8.150 nan 0.000 0.444 402 K N -0.520 119.869 120.400 -0.017 0.000 2.057 402 K HA -0.095 4.224 4.320 -0.002 0.000 0.207 402 K C 1.933 178.522 176.600 -0.018 0.000 1.049 402 K CA 2.360 58.635 56.287 -0.021 0.000 0.931 402 K CB -0.841 31.648 32.500 -0.018 0.000 0.714 402 K HN 0.405 nan 8.250 nan 0.000 0.440 403 T N 0.361 114.908 114.554 -0.012 0.000 2.701 403 T HA -0.064 4.285 4.350 -0.002 0.000 0.263 403 T C 1.864 176.559 174.700 -0.009 0.000 1.040 403 T CA 1.475 63.569 62.100 -0.009 0.000 1.147 403 T CB -0.632 68.234 68.868 -0.004 0.000 0.865 403 T HN 0.392 nan 8.240 nan 0.000 0.426 404 A N 1.578 124.395 122.820 -0.006 0.000 1.948 404 A HA 0.028 4.347 4.320 -0.002 0.000 0.220 404 A C 2.612 180.189 177.584 -0.012 0.000 1.177 404 A CA 2.082 54.118 52.037 -0.002 0.000 0.636 404 A CB -1.178 17.825 19.000 0.005 0.000 0.815 404 A HN 0.522 nan 8.150 nan 0.000 0.449 405 A N 0.312 123.119 122.820 -0.022 0.000 1.851 405 A HA -0.230 4.089 4.320 -0.002 0.000 0.216 405 A C 2.011 179.572 177.584 -0.038 0.000 1.195 405 A CA 1.745 53.761 52.037 -0.036 0.000 0.622 405 A CB -0.741 18.232 19.000 -0.045 0.000 0.831 405 A HN 0.587 nan 8.150 nan 0.000 0.444 406 N N 0.284 118.965 118.700 -0.031 0.000 2.069 406 N HA -0.173 4.566 4.740 -0.002 0.000 0.191 406 N C 1.303 176.800 175.510 -0.021 0.000 1.031 406 N CA 1.788 54.822 53.050 -0.027 0.000 0.852 406 N CB -0.553 37.922 38.487 -0.020 0.000 1.018 406 N HN 0.452 nan 8.380 nan 0.000 0.423 407 D N 1.053 121.444 120.400 -0.016 0.000 2.106 407 D HA -0.117 4.522 4.640 -0.002 0.000 0.191 407 D C 1.930 178.220 176.300 -0.016 0.000 0.997 407 D CA 1.566 55.559 54.000 -0.011 0.000 0.834 407 D CB -0.486 40.311 40.800 -0.005 0.000 0.956 407 D HN 0.253 nan 8.370 nan 0.000 0.448 408 A N 0.257 123.063 122.820 -0.024 0.000 1.917 408 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 408 A C 2.513 180.069 177.584 -0.046 0.000 1.182 408 A CA 1.799 53.813 52.037 -0.039 0.000 0.633 408 A CB -0.896 18.070 19.000 -0.056 0.000 0.819 408 A HN 0.172 nan 8.150 nan 0.000 0.448 409 V N 0.473 120.361 119.914 -0.043 0.000 2.237 409 V HA -0.258 3.861 4.120 -0.002 0.000 0.245 409 V C 3.010 179.096 176.094 -0.014 0.000 1.046 409 V CA 2.557 64.835 62.300 -0.036 0.000 1.007 409 V CB -1.589 30.210 31.823 -0.040 0.000 0.638 409 V HN 0.831 nan 8.190 nan 0.000 0.445 410 T N -0.960 113.588 114.554 -0.011 0.000 2.759 410 T HA -0.217 4.132 4.350 -0.002 0.000 0.269 410 T C 1.906 176.607 174.700 0.001 0.000 1.042 410 T CA 1.683 63.782 62.100 -0.002 0.000 1.140 410 T CB -0.585 68.281 68.868 -0.003 0.000 0.864 410 T HN 0.333 nan 8.240 nan 0.000 0.455 411 L N -0.067 121.154 121.223 -0.004 0.000 2.083 411 L HA 0.044 4.383 4.340 -0.002 0.000 0.209 411 L C 2.710 179.582 176.870 0.004 0.000 1.083 411 L CA 1.141 55.980 54.840 -0.001 0.000 0.752 411 L CB -0.448 41.607 42.059 -0.006 0.000 0.899 411 L HN 0.282 nan 8.230 nan 0.000 0.433 412 I N -0.443 120.127 120.570 0.001 0.000 2.163 412 I HA -0.301 3.868 4.170 -0.002 0.000 0.240 412 I C 2.489 178.629 176.117 0.039 0.000 1.081 412 I CA 1.293 62.603 61.300 0.017 0.000 1.353 412 I CB -0.243 37.762 38.000 0.009 0.000 1.054 412 I HN 0.156 nan 8.210 nan 0.000 0.407 413 K N 0.526 120.947 120.400 0.035 0.000 2.059 413 K HA -0.299 4.020 4.320 -0.002 0.000 0.212 413 K C 2.059 178.674 176.600 0.025 0.000 1.050 413 K CA 1.979 58.286 56.287 0.034 0.000 0.927 413 K CB -0.406 32.109 32.500 0.025 0.000 0.714 413 K HN 0.379 nan 8.250 nan 0.000 0.447 414 E N 0.822 121.033 120.200 0.018 0.000 2.048 414 E HA -0.252 4.097 4.350 -0.002 0.000 0.202 414 E C 1.702 178.313 176.600 0.018 0.000 1.021 414 E CA 2.391 58.800 56.400 0.015 0.000 0.825 414 E CB -0.180 29.526 29.700 0.011 0.000 0.756 414 E HN 0.308 nan 8.360 nan 0.000 0.454 415 T N 2.814 117.382 114.554 0.024 0.000 2.788 415 T HA -0.094 4.255 4.350 -0.002 0.000 0.268 415 T C 1.264 175.981 174.700 0.029 0.000 1.044 415 T CA 1.350 63.467 62.100 0.028 0.000 1.139 415 T CB -0.308 68.582 68.868 0.037 0.000 0.867 415 T HN 0.248 nan 8.240 nan 0.000 0.454 416 L N 0.000 121.242 121.223 0.032 0.000 2.949 416 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 416 L CA 0.000 54.853 54.840 0.022 0.000 0.813 416 L CB 0.000 42.071 42.059 0.020 0.000 0.961 416 L HN 0.000 nan 8.230 nan 0.000 0.502