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 3b9t_1_A DATA FIRST_RESID 64 DATA SEQUENCE GLTSGHATHY YIPASDKTVS WGFFSKSLKP VVELESGDFA TIETLTHHSN DATA SEQUENCE DDASLXVKGD PGAESVFYWD SKRKNVDRRG XGPXDHKLGA GGGXGVHILT DATA SEQUENCE GPVAIKGAEP GDVLEVRIVD VALRPSANPE FKGKTFGSNV AANWGFHYNE DATA SEQUENCE LIEEPKKREV VTIYELDATG ERNWARAFYN YRWTPQKDPF GVVHPIVDYP DATA SEQUENCE GVPVDHSTIS KNYNVLKNIR VPVRPHFGTX GLAPKEADLV NSVPPSHFGG DATA SEQUENCE NIDNWRIGKG ATXYYPVSVA GGLFSVGDPH ASQGDSEXCG TAIECSLTGT DATA SEQUENCE FQFILHKKAD LPGTPLADLQ YPLLETQDEW VLHGFSYANY LAELGPDAQN DATA SEQUENCE SIFSKSSLDL ALKDAFRKXR HFLXQTQNLT EDEAVSLXSI GVDFGITQVV DATA SEQUENCE DGNWGVHAVV KKGIFPGRD 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 64 G HA2 0.000 nan 3.960 nan 0.000 0.244 64 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 64 G C 0.000 174.906 174.900 0.011 0.000 0.946 64 G CA 0.000 45.107 45.100 0.012 0.000 0.502 65 L N 0.141 121.369 121.223 0.008 0.000 2.616 65 L HA 0.233 4.575 4.340 0.002 0.000 0.229 65 L C 1.052 177.923 176.870 0.003 0.000 1.110 65 L CA 0.245 55.088 54.840 0.005 0.000 0.884 65 L CB 0.472 42.533 42.059 0.004 0.000 1.115 65 L HN 0.436 nan 8.230 nan 0.000 0.481 66 T N 0.422 114.978 114.554 0.004 0.000 2.884 66 T HA 0.162 4.513 4.350 0.002 0.000 0.298 66 T C 0.612 175.309 174.700 -0.004 0.000 0.998 66 T CA -0.030 62.071 62.100 0.001 0.000 1.124 66 T CB 1.276 70.147 68.868 0.005 0.000 0.931 66 T HN 0.033 nan 8.240 nan 0.000 0.531 67 S N 1.543 117.235 115.700 -0.014 0.000 2.585 67 S HA 0.668 5.140 4.470 0.002 0.000 0.273 67 S C 0.748 175.326 174.600 -0.037 0.000 1.339 67 S CA -0.386 57.796 58.200 -0.031 0.000 1.028 67 S CB 0.981 64.153 63.200 -0.046 0.000 0.906 67 S HN 1.051 nan 8.310 nan 0.000 0.528 68 G N 0.698 109.460 108.800 -0.065 0.000 2.427 68 G HA2 0.323 4.284 3.960 0.002 0.000 0.306 68 G HA3 0.323 4.284 3.960 0.002 0.000 0.306 68 G C -1.890 172.936 174.900 -0.122 0.000 1.280 68 G CA -0.854 44.207 45.100 -0.065 0.000 0.837 68 G HN 0.654 nan 8.290 nan 0.000 0.482 69 H N 0.143 119.215 119.070 0.004 0.000 2.548 69 H HA 0.617 5.174 4.556 0.002 0.000 0.331 69 H C 0.592 175.932 175.328 0.020 0.000 1.093 69 H CA 0.536 56.586 56.048 0.003 0.000 1.367 69 H CB 1.729 31.487 29.762 -0.007 0.000 1.455 69 H HN 0.737 nan 8.280 nan 0.000 0.519 70 A N 2.480 125.383 122.820 0.138 0.000 2.264 70 A HA 0.359 4.680 4.320 0.002 0.000 0.304 70 A C 0.115 177.787 177.584 0.147 0.000 1.100 70 A CA -0.599 51.521 52.037 0.139 0.000 0.839 70 A CB 0.494 19.583 19.000 0.147 0.000 1.121 70 A HN 0.663 nan 8.150 nan 0.000 0.496 71 T N 1.175 115.818 114.554 0.148 0.000 2.743 71 T HA 0.425 4.776 4.350 0.002 0.000 0.293 71 T C -0.593 174.221 174.700 0.191 0.000 0.945 71 T CA 0.530 62.681 62.100 0.086 0.000 1.030 71 T CB -0.211 68.694 68.868 0.062 0.000 0.912 71 T HN 0.639 nan 8.240 nan 0.000 0.483 72 H N 2.592 121.653 119.070 -0.015 0.000 3.078 72 H HA 0.365 4.923 4.556 0.002 0.000 0.319 72 H C -1.190 174.144 175.328 0.009 0.000 0.995 72 H CA -0.835 55.280 56.048 0.112 0.000 1.417 72 H CB 0.436 30.247 29.762 0.081 0.000 1.598 72 H HN 0.548 nan 8.280 nan 0.000 0.515 73 Y N 3.029 123.548 120.300 0.365 0.000 2.301 73 Y HA 0.098 4.650 4.550 0.003 0.000 0.328 73 Y C -0.493 175.629 175.900 0.370 0.000 1.242 73 Y CA 0.050 58.323 58.100 0.287 0.000 1.323 73 Y CB 0.627 39.180 38.460 0.155 0.000 1.266 73 Y HN 0.576 nan 8.280 nan 0.000 0.527 74 Y N 3.556 124.063 120.300 0.345 0.000 2.328 74 Y HA 0.538 5.090 4.550 0.003 0.000 0.333 74 Y C -1.054 174.972 175.900 0.209 0.000 0.958 74 Y CA -1.253 56.999 58.100 0.252 0.000 1.167 74 Y CB 0.590 39.138 38.460 0.147 0.000 1.151 74 Y HN 0.436 nan 8.280 nan 0.000 0.470 75 I N 9.643 130.206 120.570 -0.012 0.000 2.405 75 I HA 0.332 4.503 4.170 0.002 0.000 0.280 75 I C -2.366 173.769 176.117 0.030 0.000 1.027 75 I CA -2.129 59.210 61.300 0.064 0.000 1.161 75 I CB 1.196 39.206 38.000 0.017 0.000 1.300 75 I HN 0.429 nan 8.210 nan 0.000 0.463 76 P HA 0.189 nan 4.420 nan 0.000 0.274 76 P C -0.567 176.803 177.300 0.116 0.000 1.237 76 P CA -0.427 62.816 63.100 0.239 0.000 0.793 76 P CB 1.052 32.922 31.700 0.283 0.000 0.977 77 A N 1.740 124.624 122.820 0.106 0.000 2.309 77 A HA 0.571 4.893 4.320 0.002 0.000 0.290 77 A C 0.415 178.041 177.584 0.069 0.000 1.206 77 A CA 0.140 52.214 52.037 0.062 0.000 0.850 77 A CB -0.550 18.491 19.000 0.068 0.000 1.118 77 A HN 0.695 nan 8.150 nan 0.000 0.523 78 S N 0.935 116.658 115.700 0.039 0.000 2.636 78 S HA 0.406 4.877 4.470 0.002 0.000 0.268 78 S C 0.191 174.803 174.600 0.020 0.000 1.159 78 S CA 0.066 58.294 58.200 0.048 0.000 0.815 78 S CB 0.751 63.986 63.200 0.058 0.000 1.130 78 S HN 0.736 nan 8.310 nan 0.000 0.471 79 D N 0.610 121.032 120.400 0.035 0.000 2.309 79 D HA -0.079 4.562 4.640 0.002 0.000 0.212 79 D C 1.008 177.319 176.300 0.017 0.000 0.968 79 D CA 0.816 54.834 54.000 0.029 0.000 0.882 79 D CB -0.113 40.717 40.800 0.050 0.000 0.918 79 D HN 0.420 nan 8.370 nan 0.000 0.503 80 K N -0.107 120.303 120.400 0.016 0.000 2.361 80 K HA 0.049 4.370 4.320 0.002 0.000 0.196 80 K C 1.593 178.190 176.600 -0.006 0.000 1.039 80 K CA 1.013 57.306 56.287 0.010 0.000 1.001 80 K CB 0.280 32.791 32.500 0.019 0.000 0.795 80 K HN 0.461 nan 8.250 nan 0.000 0.495 81 T N -2.433 112.111 114.554 -0.016 0.000 3.043 81 T HA 0.197 4.549 4.350 0.002 0.000 0.272 81 T C 0.489 175.140 174.700 -0.082 0.000 0.990 81 T CA -0.420 61.658 62.100 -0.037 0.000 0.897 81 T CB -0.192 68.669 68.868 -0.012 0.000 1.111 81 T HN -0.094 nan 8.240 nan 0.000 0.529 82 V N -1.593 118.264 119.914 -0.094 0.000 2.960 82 V HA 0.924 5.045 4.120 0.002 0.000 0.315 82 V C -0.832 175.162 176.094 -0.166 0.000 1.087 82 V CA -0.818 61.386 62.300 -0.159 0.000 0.982 82 V CB 2.052 33.763 31.823 -0.187 0.000 1.039 82 V HN 0.165 nan 8.190 nan 0.000 0.437 83 S N 2.624 118.155 115.700 -0.281 0.000 2.513 83 S HA 0.598 5.069 4.470 0.002 0.000 0.299 83 S C -1.604 172.805 174.600 -0.319 0.000 1.087 83 S CA -0.369 57.625 58.200 -0.345 0.000 1.012 83 S CB 1.625 64.378 63.200 -0.745 0.000 1.044 83 S HN 0.919 nan 8.310 nan 0.000 0.485 84 W N 2.286 123.418 121.300 -0.280 0.000 2.318 84 W HA 0.521 5.182 4.660 0.002 0.000 0.315 84 W C 0.748 177.200 176.519 -0.113 0.000 1.033 84 W CA -0.671 56.544 57.345 -0.217 0.000 1.275 84 W CB 0.471 29.821 29.460 -0.184 0.000 1.250 84 W HN 1.036 nan 8.180 nan 0.000 0.421 85 G N 4.516 113.419 108.800 0.173 0.000 2.141 85 G HA2 -0.240 3.722 3.960 0.002 0.000 0.231 85 G HA3 -0.240 3.722 3.960 0.002 0.000 0.231 85 G C -0.755 174.258 174.900 0.188 0.000 0.984 85 G CA 0.164 45.346 45.100 0.136 0.000 0.660 85 G HN 0.951 nan 8.290 nan 0.000 0.525 86 F N -2.122 117.763 119.950 -0.108 0.000 2.665 86 F HA 0.800 5.328 4.527 0.002 0.000 0.308 86 F C -0.917 174.738 175.800 -0.242 0.000 1.112 86 F CA -2.991 54.954 58.000 -0.092 0.000 0.972 86 F CB 0.557 39.533 39.000 -0.040 0.000 1.295 86 F HN -0.056 nan 8.300 nan 0.000 0.440 87 F N 1.469 121.419 119.950 -0.001 0.000 2.399 87 F HA 0.697 5.225 4.527 0.002 0.000 0.328 87 F C 0.470 176.306 175.800 0.060 0.000 1.084 87 F CA -0.549 57.373 58.000 -0.129 0.000 1.053 87 F CB 1.945 40.786 39.000 -0.265 0.000 1.209 87 F HN 0.687 nan 8.300 nan 0.000 0.502 88 S N 1.536 117.349 115.700 0.189 0.000 2.652 88 S HA 0.200 4.672 4.470 0.002 0.000 0.273 88 S C 0.300 174.931 174.600 0.051 0.000 1.172 88 S CA -0.942 57.352 58.200 0.156 0.000 1.009 88 S CB 0.780 64.151 63.200 0.285 0.000 1.094 88 S HN 0.747 nan 8.310 nan 0.000 0.471 89 K N 2.075 122.474 120.400 -0.003 0.000 2.360 89 K HA -0.053 4.268 4.320 0.002 0.000 0.201 89 K C 1.323 177.917 176.600 -0.009 0.000 1.046 89 K CA 1.896 58.168 56.287 -0.025 0.000 0.945 89 K CB -0.300 32.174 32.500 -0.045 0.000 0.750 89 K HN 0.504 nan 8.250 nan 0.000 0.464 90 S N 0.396 116.101 115.700 0.009 0.000 2.575 90 S HA 0.142 4.614 4.470 0.002 0.000 0.215 90 S C 0.760 175.370 174.600 0.016 0.000 0.966 90 S CA -0.632 57.572 58.200 0.007 0.000 0.911 90 S CB -0.200 63.003 63.200 0.004 0.000 0.780 90 S HN 0.216 nan 8.310 nan 0.000 0.514 91 L N 2.565 123.807 121.223 0.031 0.000 2.410 91 L HA 0.249 4.590 4.340 0.002 0.000 0.273 91 L C 0.547 177.411 176.870 -0.010 0.000 1.152 91 L CA -0.327 54.529 54.840 0.027 0.000 0.855 91 L CB 0.786 42.859 42.059 0.023 0.000 1.129 91 L HN 0.256 nan 8.230 nan 0.000 0.463 92 K N 5.830 126.222 120.400 -0.013 0.000 2.412 92 K HA 0.201 4.523 4.320 0.002 0.000 0.281 92 K C -2.243 174.328 176.600 -0.049 0.000 1.027 92 K CA -1.327 54.943 56.287 -0.028 0.000 0.989 92 K CB 0.736 33.223 32.500 -0.022 0.000 0.935 92 K HN 0.232 nan 8.250 nan 0.000 0.475 93 P HA -0.048 nan 4.420 nan 0.000 0.269 93 P C 0.425 177.667 177.300 -0.096 0.000 1.209 93 P CA -0.323 62.721 63.100 -0.092 0.000 0.776 93 P CB 0.876 32.510 31.700 -0.111 0.000 0.876 94 V N 2.090 121.937 119.914 -0.112 0.000 2.488 94 V HA -0.051 4.070 4.120 0.002 0.000 0.246 94 V C 1.126 177.131 176.094 -0.148 0.000 1.046 94 V CA 1.542 63.780 62.300 -0.103 0.000 1.053 94 V CB -0.156 31.611 31.823 -0.094 0.000 0.679 94 V HN 0.554 nan 8.190 nan 0.000 0.458 95 V N -2.019 117.755 119.914 -0.233 0.000 3.049 95 V HA 0.685 4.807 4.120 0.002 0.000 0.309 95 V C -1.051 174.822 176.094 -0.368 0.000 1.148 95 V CA -0.858 61.205 62.300 -0.395 0.000 0.990 95 V CB 2.377 33.762 31.823 -0.730 0.000 1.039 95 V HN 0.270 nan 8.190 nan 0.000 0.430 96 E N 2.589 122.578 120.200 -0.352 0.000 2.176 96 E HA 0.710 5.062 4.350 0.002 0.000 0.267 96 E C -1.290 175.170 176.600 -0.233 0.000 0.893 96 E CA -0.795 55.457 56.400 -0.246 0.000 0.761 96 E CB 1.794 31.416 29.700 -0.130 0.000 1.133 96 E HN 0.858 nan 8.360 nan 0.000 0.409 97 L N 0.746 121.847 121.223 -0.203 0.000 2.250 97 L HA 0.669 5.011 4.340 0.002 0.000 0.252 97 L C -0.537 176.306 176.870 -0.045 0.000 1.054 97 L CA -0.833 53.975 54.840 -0.052 0.000 0.856 97 L CB 1.067 43.112 42.059 -0.024 0.000 1.443 97 L HN 0.389 nan 8.230 nan 0.000 0.427 98 E N -0.581 119.630 120.200 0.019 0.000 2.235 98 E HA 0.434 4.785 4.350 0.002 0.000 0.265 98 E C -0.979 175.622 176.600 0.002 0.000 0.940 98 E CA -1.055 55.348 56.400 0.006 0.000 0.819 98 E CB 1.925 31.643 29.700 0.030 0.000 1.206 98 E HN 0.666 nan 8.360 nan 0.000 0.409 99 S N 0.012 115.704 115.700 -0.014 0.000 2.552 99 S HA 0.246 4.717 4.470 0.002 0.000 0.289 99 S C 1.085 175.668 174.600 -0.028 0.000 1.304 99 S CA 1.210 59.393 58.200 -0.028 0.000 1.063 99 S CB -0.129 63.039 63.200 -0.053 0.000 0.848 99 S HN 0.810 nan 8.310 nan 0.000 0.499 100 G N 4.125 112.889 108.800 -0.060 0.000 2.217 100 G HA2 -0.188 3.773 3.960 0.002 0.000 0.246 100 G HA3 -0.188 3.773 3.960 0.002 0.000 0.246 100 G C -0.181 174.651 174.900 -0.112 0.000 0.990 100 G CA 0.187 45.233 45.100 -0.090 0.000 0.627 100 G HN 0.698 nan 8.290 nan 0.000 0.522 101 D N 0.106 120.493 120.400 -0.022 0.000 2.358 101 D HA 0.610 5.251 4.640 0.002 0.000 0.244 101 D C 0.387 176.668 176.300 -0.032 0.000 1.163 101 D CA 0.119 54.167 54.000 0.080 0.000 0.945 101 D CB 0.456 41.358 40.800 0.169 0.000 1.152 101 D HN 0.090 nan 8.370 nan 0.000 0.451 102 F N -0.016 119.955 119.950 0.034 0.000 2.483 102 F HA 0.641 5.169 4.527 0.003 0.000 0.329 102 F C 0.465 176.245 175.800 -0.034 0.000 1.064 102 F CA -0.840 57.075 58.000 -0.142 0.000 0.986 102 F CB 1.461 40.080 39.000 -0.636 0.000 1.218 102 F HN 0.223 nan 8.300 nan 0.000 0.484 103 A N 0.613 123.581 122.820 0.246 0.000 2.455 103 A HA 0.662 4.984 4.320 0.002 0.000 0.300 103 A C -1.059 176.727 177.584 0.338 0.000 1.040 103 A CA -0.656 51.581 52.037 0.335 0.000 0.697 103 A CB 1.014 20.256 19.000 0.404 0.000 1.265 103 A HN 0.607 nan 8.150 nan 0.000 0.407 104 T N 2.727 117.494 114.554 0.356 0.000 2.771 104 T HA 0.562 4.913 4.350 0.002 0.000 0.291 104 T C -0.249 174.410 174.700 -0.069 0.000 0.954 104 T CA 0.338 62.543 62.100 0.174 0.000 1.045 104 T CB -0.125 68.818 68.868 0.124 0.000 0.917 104 T HN 0.408 nan 8.240 nan 0.000 0.484 105 I N 3.108 123.731 120.570 0.088 0.000 2.439 105 I HA 0.283 4.454 4.170 0.002 0.000 0.285 105 I C 0.285 176.438 176.117 0.060 0.000 1.021 105 I CA -0.801 60.528 61.300 0.048 0.000 1.091 105 I CB 1.937 40.025 38.000 0.146 0.000 1.242 105 I HN 0.515 nan 8.210 nan 0.000 0.439 106 E N 4.409 124.601 120.200 -0.013 0.000 2.338 106 E HA 0.304 4.656 4.350 0.002 0.000 0.272 106 E C -0.161 176.493 176.600 0.090 0.000 1.029 106 E CA -0.150 56.296 56.400 0.076 0.000 0.872 106 E CB 1.218 30.975 29.700 0.094 0.000 1.015 106 E HN 0.631 nan 8.360 nan 0.000 0.417 107 T N 0.336 114.981 114.554 0.152 0.000 2.907 107 T HA 0.642 4.994 4.350 0.002 0.000 0.292 107 T C -0.540 174.240 174.700 0.134 0.000 1.043 107 T CA -0.910 61.270 62.100 0.133 0.000 1.003 107 T CB 0.836 69.841 68.868 0.229 0.000 1.084 107 T HN 0.253 nan 8.240 nan 0.000 0.483 108 L N 1.624 122.902 121.223 0.093 0.000 2.365 108 L HA 0.551 4.892 4.340 0.002 0.000 0.273 108 L C 0.567 177.525 176.870 0.147 0.000 1.000 108 L CA -1.064 53.848 54.840 0.119 0.000 0.819 108 L CB 2.352 44.481 42.059 0.117 0.000 1.284 108 L HN 0.850 nan 8.230 nan 0.000 0.418 109 T N 0.595 115.257 114.554 0.179 0.000 2.851 109 T HA 0.061 4.412 4.350 0.002 0.000 0.298 109 T C 1.341 176.210 174.700 0.281 0.000 0.977 109 T CA -0.322 61.906 62.100 0.214 0.000 1.126 109 T CB 0.284 69.242 68.868 0.149 0.000 0.916 109 T HN 0.689 nan 8.240 nan 0.000 0.529 110 H N 3.999 123.196 119.070 0.212 0.000 2.561 110 H HA -0.006 4.552 4.556 0.003 0.000 0.278 110 H C 0.878 176.387 175.328 0.301 0.000 1.014 110 H CA 0.849 57.043 56.048 0.244 0.000 1.211 110 H CB -0.171 29.663 29.762 0.121 0.000 1.365 110 H HN 0.722 nan 8.280 nan 0.000 0.594 111 H N 0.602 119.682 119.070 0.018 0.000 2.517 111 H HA 0.205 4.762 4.556 0.002 0.000 0.282 111 H C 1.225 176.603 175.328 0.084 0.000 1.023 111 H CA 0.311 56.402 56.048 0.072 0.000 1.169 111 H CB 0.686 30.417 29.762 -0.051 0.000 1.454 111 H HN 0.344 nan 8.280 nan 0.000 0.556 112 S N 0.937 116.670 115.700 0.055 0.000 2.419 112 S HA -0.126 4.345 4.470 0.002 0.000 0.235 112 S C 1.761 176.235 174.600 -0.209 0.000 1.019 112 S CA 0.771 58.849 58.200 -0.203 0.000 0.982 112 S CB 0.030 62.869 63.200 -0.601 0.000 0.789 112 S HN 0.409 nan 8.310 nan 0.000 0.490 113 N N 1.266 119.891 118.700 -0.124 0.000 2.449 113 N HA 0.045 4.786 4.740 0.002 0.000 0.191 113 N C 0.426 176.071 175.510 0.224 0.000 1.161 113 N CA 0.199 53.285 53.050 0.059 0.000 0.863 113 N CB -0.147 38.495 38.487 0.258 0.000 0.980 113 N HN 0.264 nan 8.380 nan 0.000 0.458 114 D N -0.338 120.230 120.400 0.280 0.000 2.224 114 D HA -0.060 4.582 4.640 0.002 0.000 0.205 114 D C -0.110 176.463 176.300 0.455 0.000 0.965 114 D CA 1.194 55.446 54.000 0.419 0.000 0.852 114 D CB 0.277 41.310 40.800 0.389 0.000 0.947 114 D HN 0.136 nan 8.370 nan 0.000 0.494 115 D N -0.986 119.573 120.400 0.265 0.000 2.337 115 D HA 0.280 4.922 4.640 0.002 0.000 0.238 115 D C 0.549 176.849 176.300 0.000 0.000 1.331 115 D CA -0.352 53.748 54.000 0.167 0.000 0.967 115 D CB 0.875 41.822 40.800 0.246 0.000 1.382 115 D HN -0.105 nan 8.370 nan 0.000 0.549 116 A N 1.971 124.751 122.820 -0.067 0.000 2.024 116 A HA -0.156 4.165 4.320 0.002 0.000 0.220 116 A C 2.077 179.622 177.584 -0.065 0.000 1.164 116 A CA 2.039 54.027 52.037 -0.081 0.000 0.643 116 A CB -0.281 18.677 19.000 -0.070 0.000 0.806 116 A HN 0.547 nan 8.150 nan 0.000 0.451 117 S N -0.819 114.825 115.700 -0.093 0.000 2.423 117 S HA 0.092 4.563 4.470 0.002 0.000 0.231 117 S C 0.877 175.479 174.600 0.003 0.000 1.014 117 S CA 0.503 58.677 58.200 -0.043 0.000 0.965 117 S CB -0.548 62.616 63.200 -0.059 0.000 0.785 117 S HN 0.407 nan 8.310 nan 0.000 0.495 121 K N 2.337 122.756 120.400 0.032 0.000 2.447 121 K HA 0.435 4.756 4.320 0.002 0.000 0.281 121 K C 1.022 177.663 176.600 0.068 0.000 1.031 121 K CA 1.419 57.738 56.287 0.053 0.000 1.019 121 K CB 0.250 32.771 32.500 0.035 0.000 0.918 121 K HN 1.121 nan 8.250 nan 0.000 0.476 122 G N 3.123 111.968 108.800 0.075 0.000 2.176 122 G HA2 -0.244 3.717 3.960 0.002 0.000 0.253 122 G HA3 -0.244 3.717 3.960 0.002 0.000 0.253 122 G C -0.350 174.598 174.900 0.080 0.000 0.979 122 G CA 0.229 45.373 45.100 0.074 0.000 0.641 122 G HN 0.722 nan 8.290 nan 0.000 0.530 123 D N 0.795 121.247 120.400 0.088 0.000 2.443 123 D HA 0.509 5.150 4.640 0.002 0.000 0.221 123 D C -0.777 175.587 176.300 0.106 0.000 1.097 123 D CA -2.120 51.937 54.000 0.095 0.000 0.865 123 D CB 1.534 42.391 40.800 0.095 0.000 1.034 123 D HN 0.100 nan 8.370 nan 0.000 0.511 124 P HA -0.025 nan 4.420 nan 0.000 0.217 124 P C 1.319 178.689 177.300 0.116 0.000 1.150 124 P CA 0.872 64.032 63.100 0.100 0.000 0.832 124 P CB 0.315 32.063 31.700 0.079 0.000 0.787 125 G N 0.144 109.015 108.800 0.119 0.000 2.404 125 G HA2 -0.202 3.760 3.960 0.002 0.000 0.215 125 G HA3 -0.202 3.760 3.960 0.002 0.000 0.215 125 G C 1.669 176.669 174.900 0.165 0.000 1.174 125 G CA 0.907 46.084 45.100 0.128 0.000 0.780 125 G HN 0.316 nan 8.290 nan 0.000 0.537 126 A N 0.899 123.828 122.820 0.182 0.000 1.898 126 A HA 0.003 4.325 4.320 0.002 0.000 0.216 126 A C 2.140 179.928 177.584 0.341 0.000 1.181 126 A CA 1.896 54.089 52.037 0.261 0.000 0.620 126 A CB -0.422 18.662 19.000 0.140 0.000 0.819 126 A HN 0.438 nan 8.150 nan 0.000 0.442 127 E N 0.252 120.597 120.200 0.242 0.000 2.118 127 E HA -0.178 4.173 4.350 0.002 0.000 0.195 127 E C 2.348 179.130 176.600 0.303 0.000 0.992 127 E CA 1.556 58.118 56.400 0.270 0.000 0.804 127 E CB -0.186 29.636 29.700 0.204 0.000 0.741 127 E HN 0.815 nan 8.360 nan 0.000 0.458 128 S N 0.071 115.905 115.700 0.223 0.000 2.406 128 S HA -0.077 4.394 4.470 0.002 0.000 0.228 128 S C 2.114 176.831 174.600 0.195 0.000 1.020 128 S CA 0.773 59.078 58.200 0.176 0.000 0.965 128 S CB -0.152 63.114 63.200 0.109 0.000 0.798 128 S HN 0.046 nan 8.310 nan 0.000 0.488 129 V N 0.120 120.158 119.914 0.206 0.000 2.535 129 V HA 0.138 4.260 4.120 0.002 0.000 0.246 129 V C 1.802 177.965 176.094 0.116 0.000 1.045 129 V CA 1.233 63.588 62.300 0.092 0.000 1.058 129 V CB -0.800 30.984 31.823 -0.066 0.000 0.689 129 V HN 0.478 nan 8.190 nan 0.000 0.461 130 F N -1.706 118.402 119.950 0.265 0.000 2.776 130 F HA 0.242 4.770 4.527 0.003 0.000 0.300 130 F C 0.991 176.988 175.800 0.329 0.000 1.116 130 F CA -0.859 57.342 58.000 0.335 0.000 1.375 130 F CB -0.326 38.837 39.000 0.272 0.000 1.109 130 F HN 0.078 nan 8.300 nan 0.000 0.585 131 Y N 1.053 121.543 120.300 0.317 0.000 2.805 131 Y HA -0.029 4.522 4.550 0.002 0.000 0.331 131 Y C -0.422 175.653 175.900 0.291 0.000 1.241 131 Y CA -0.088 58.171 58.100 0.266 0.000 1.546 131 Y CB 0.121 38.692 38.460 0.185 0.000 1.248 131 Y HN 0.102 nan 8.280 nan 0.000 0.559 132 W N 9.109 130.129 121.300 -0.467 0.000 3.089 132 W HA 0.236 4.898 4.660 0.002 0.000 0.333 132 W C -1.855 174.396 176.519 -0.447 0.000 1.053 132 W CA -1.359 55.788 57.345 -0.329 0.000 1.257 132 W CB 0.743 30.073 29.460 -0.216 0.000 1.281 132 W HN 0.730 nan 8.180 nan 0.000 0.427 133 D N 0.756 121.204 120.400 0.081 0.000 2.689 133 D HA 0.389 5.031 4.640 0.002 0.000 0.255 133 D C 1.121 177.617 176.300 0.327 0.000 1.113 133 D CA 0.029 54.077 54.000 0.080 0.000 1.115 133 D CB 0.666 41.503 40.800 0.062 0.000 1.334 133 D HN 0.029 nan 8.370 nan 0.000 0.621 134 S N -1.038 114.821 115.700 0.266 0.000 2.442 134 S HA -0.135 4.337 4.470 0.002 0.000 0.236 134 S C 1.211 176.083 174.600 0.453 0.000 1.007 134 S CA 0.885 59.293 58.200 0.348 0.000 0.965 134 S CB -0.380 62.932 63.200 0.186 0.000 0.773 134 S HN 0.499 nan 8.310 nan 0.000 0.504 135 K N 0.572 121.220 120.400 0.413 0.000 2.329 135 K HA 0.238 4.560 4.320 0.002 0.000 0.198 135 K C 0.838 177.667 176.600 0.382 0.000 1.085 135 K CA 0.243 56.707 56.287 0.295 0.000 0.961 135 K CB 0.425 33.041 32.500 0.194 0.000 0.971 135 K HN 0.544 nan 8.250 nan 0.000 0.502 136 R N 0.313 121.115 120.500 0.504 0.000 2.734 136 R HA 0.424 4.766 4.340 0.002 0.000 0.271 136 R C -1.670 174.869 176.300 0.399 0.000 1.021 136 R CA -1.002 55.376 56.100 0.462 0.000 0.893 136 R CB 1.335 31.802 30.300 0.279 0.000 1.244 136 R HN -0.245 nan 8.270 nan 0.000 0.464 137 K N 0.714 121.229 120.400 0.191 0.000 2.270 137 K HA 0.315 4.637 4.320 0.002 0.000 0.255 137 K C -0.022 176.637 176.600 0.098 0.000 0.936 137 K CA -0.899 55.371 56.287 -0.028 0.000 0.809 137 K CB 1.728 33.929 32.500 -0.497 0.000 1.131 137 K HN 0.495 nan 8.250 nan 0.000 0.427 138 N N 0.255 119.066 118.700 0.186 0.000 2.188 138 N HA -0.067 4.675 4.740 0.002 0.000 0.184 138 N C -0.084 175.472 175.510 0.075 0.000 1.018 138 N CA 0.832 53.959 53.050 0.129 0.000 0.858 138 N CB 0.258 38.838 38.487 0.155 0.000 0.989 138 N HN 0.178 nan 8.380 nan 0.000 0.426 139 V N 1.376 121.325 119.914 0.059 0.000 2.305 139 V HA 0.121 4.242 4.120 0.002 0.000 0.275 139 V C 0.442 176.496 176.094 -0.066 0.000 1.020 139 V CA -0.582 61.757 62.300 0.064 0.000 0.811 139 V CB 1.504 33.449 31.823 0.204 0.000 1.031 139 V HN -0.033 nan 8.190 nan 0.000 0.439 140 D N 3.374 123.736 120.400 -0.065 0.000 2.144 140 D HA -0.037 4.604 4.640 0.002 0.000 0.207 140 D C 1.353 177.583 176.300 -0.116 0.000 0.970 140 D CA 0.654 54.578 54.000 -0.128 0.000 0.853 140 D CB 0.329 41.105 40.800 -0.041 0.000 1.007 140 D HN 0.475 nan 8.370 nan 0.000 0.469 141 R N 0.620 121.094 120.500 -0.044 0.000 2.449 141 R HA 0.145 4.486 4.340 0.002 0.000 0.296 141 R C -0.571 175.683 176.300 -0.077 0.000 1.047 141 R CA 0.226 56.302 56.100 -0.040 0.000 1.018 141 R CB 0.231 30.516 30.300 -0.026 0.000 0.962 141 R HN 0.017 nan 8.270 nan 0.000 0.428 142 R N 3.684 124.067 120.500 -0.196 0.000 2.545 142 R HA 0.372 4.714 4.340 0.002 0.000 0.289 142 R C -0.688 175.448 176.300 -0.273 0.000 1.327 142 R CA -0.168 55.664 56.100 -0.446 0.000 1.040 142 R CB 1.913 31.483 30.300 -1.216 0.000 1.176 142 R HN 1.021 nan 8.270 nan 0.000 0.518 149 H N 2.845 121.902 119.070 -0.022 0.000 2.972 149 H HA 0.021 4.578 4.556 0.002 0.000 0.343 149 H C 1.658 176.971 175.328 -0.026 0.000 1.054 149 H CA 1.444 57.483 56.048 -0.016 0.000 1.412 149 H CB 1.605 31.367 29.762 -0.001 0.000 1.385 149 H HN 0.188 nan 8.280 nan 0.000 0.600 150 K N 3.928 124.167 120.400 -0.268 0.000 2.152 150 K HA -0.121 4.200 4.320 0.002 0.000 0.206 150 K C 1.819 178.442 176.600 0.037 0.000 1.048 150 K CA 1.481 57.704 56.287 -0.106 0.000 0.933 150 K CB -0.034 32.363 32.500 -0.172 0.000 0.721 150 K HN 0.475 nan 8.250 nan 0.000 0.447 151 L N 0.434 121.806 121.223 0.248 0.000 2.313 151 L HA 0.102 4.443 4.340 0.002 0.000 0.214 151 L C 0.956 177.679 176.870 -0.246 0.000 1.119 151 L CA 0.518 55.431 54.840 0.122 0.000 0.809 151 L CB -0.321 41.894 42.059 0.260 0.000 0.933 151 L HN 0.598 nan 8.230 nan 0.000 0.449 152 G N -1.105 107.571 108.800 -0.207 0.000 2.317 152 G HA2 0.244 4.205 3.960 0.002 0.000 0.445 152 G HA3 0.244 4.205 3.960 0.002 0.000 0.445 152 G C -0.831 174.008 174.900 -0.101 0.000 1.486 152 G CA -0.684 44.187 45.100 -0.381 0.000 0.991 152 G HN 0.158 nan 8.290 nan 0.000 0.660 153 A N -0.212 122.608 122.820 0.000 0.000 2.567 153 A HA 0.589 4.910 4.320 0.002 0.000 0.240 153 A C 1.986 179.619 177.584 0.081 0.000 1.053 153 A CA 2.580 54.643 52.037 0.044 0.000 0.755 153 A CB -0.227 18.777 19.000 0.007 0.000 0.978 153 A HN 2.970 nan 8.150 nan 0.000 0.507 154 G N 1.312 110.123 108.800 0.019 0.000 2.241 154 G HA2 0.100 4.061 3.960 0.002 0.000 0.244 154 G HA3 0.100 4.061 3.960 0.002 0.000 0.244 154 G C 1.795 176.643 174.900 -0.088 0.000 0.998 154 G CA 0.979 46.052 45.100 -0.045 0.000 0.621 154 G HN 2.778 nan 8.290 nan 0.000 0.519 155 G N -0.416 108.341 108.800 -0.070 0.000 2.189 155 G HA2 0.332 4.294 3.960 0.002 0.000 0.267 155 G HA3 0.332 4.294 3.960 0.002 0.000 0.267 155 G C 1.802 176.582 174.900 -0.200 0.000 0.975 155 G CA 0.808 45.617 45.100 -0.485 0.000 0.644 155 G HN 2.876 nan 8.290 nan 0.000 0.537 159 V N -1.454 118.220 119.914 -0.399 0.000 3.411 159 V HA 0.421 4.542 4.120 0.002 0.000 0.287 159 V C 0.265 176.066 176.094 -0.488 0.000 1.543 159 V CA 0.063 62.079 62.300 -0.474 0.000 1.028 159 V CB -0.699 30.747 31.823 -0.628 0.000 0.840 159 V HN 0.624 nan 8.190 nan 0.000 0.435 160 H N 0.918 119.818 119.070 -0.283 0.000 2.502 160 H HA 0.686 5.243 4.556 0.002 0.000 0.327 160 H C -0.289 174.792 175.328 -0.412 0.000 1.099 160 H CA -0.527 55.240 56.048 -0.469 0.000 1.323 160 H CB 1.626 31.192 29.762 -0.327 0.000 1.450 160 H HN 0.233 nan 8.280 nan 0.000 0.502 161 I N 4.201 124.509 120.570 -0.437 0.000 2.337 161 I HA 0.065 4.237 4.170 0.002 0.000 0.291 161 I C -0.437 175.473 176.117 -0.345 0.000 1.046 161 I CA 0.076 61.014 61.300 -0.604 0.000 1.324 161 I CB 0.276 37.831 38.000 -0.742 0.000 1.409 161 I HN 0.309 nan 8.210 nan 0.000 0.494 162 L N 6.723 127.716 121.223 -0.384 0.000 2.298 162 L HA 0.391 4.732 4.340 0.002 0.000 0.284 162 L C -0.009 176.655 176.870 -0.343 0.000 1.013 162 L CA -0.527 54.074 54.840 -0.398 0.000 0.824 162 L CB 1.402 43.101 42.059 -0.600 0.000 1.221 162 L HN 0.513 nan 8.230 nan 0.000 0.418 163 T N 2.353 116.745 114.554 -0.270 0.000 2.832 163 T HA 0.659 5.010 4.350 0.002 0.000 0.296 163 T C 0.539 175.103 174.700 -0.226 0.000 0.968 163 T CA 0.127 62.105 62.100 -0.203 0.000 1.107 163 T CB 1.524 70.317 68.868 -0.126 0.000 0.916 163 T HN 0.968 nan 8.240 nan 0.000 0.517 164 G N 4.171 112.859 108.800 -0.187 0.000 2.302 164 G HA2 0.221 4.182 3.960 0.002 0.000 0.276 164 G HA3 0.221 4.182 3.960 0.002 0.000 0.276 164 G C -3.357 171.442 174.900 -0.169 0.000 1.316 164 G CA -1.153 43.843 45.100 -0.173 0.000 0.988 164 G HN 0.571 nan 8.290 nan 0.000 0.479 165 P HA 0.538 nan 4.420 nan 0.000 0.277 165 P C -0.376 176.848 177.300 -0.127 0.000 1.240 165 P CA -0.454 62.567 63.100 -0.132 0.000 0.798 165 P CB 1.543 33.180 31.700 -0.106 0.000 0.979 166 V N 1.880 121.728 119.914 -0.110 0.000 2.394 166 V HA 0.557 4.678 4.120 0.002 0.000 0.282 166 V C 0.508 176.472 176.094 -0.216 0.000 1.031 166 V CA -0.629 61.541 62.300 -0.218 0.000 0.881 166 V CB 0.795 32.410 31.823 -0.347 0.000 0.982 166 V HN 0.688 nan 8.190 nan 0.000 0.451 167 A N 5.823 128.506 122.820 -0.229 0.000 2.304 167 A HA 0.867 5.188 4.320 0.002 0.000 0.301 167 A C -0.739 176.715 177.584 -0.218 0.000 1.132 167 A CA -0.405 51.525 52.037 -0.179 0.000 0.819 167 A CB 0.481 19.401 19.000 -0.133 0.000 1.094 167 A HN 0.696 nan 8.150 nan 0.000 0.492 168 I N 1.741 122.216 120.570 -0.158 0.000 2.382 168 I HA 0.256 4.427 4.170 0.002 0.000 0.286 168 I C 0.403 176.474 176.117 -0.077 0.000 1.002 168 I CA -0.280 60.937 61.300 -0.138 0.000 1.135 168 I CB 1.728 39.658 38.000 -0.117 0.000 1.288 168 I HN 0.693 nan 8.210 nan 0.000 0.448 169 K N 4.909 125.270 120.400 -0.064 0.000 2.484 169 K HA 0.229 4.551 4.320 0.002 0.000 0.280 169 K C 1.226 177.810 176.600 -0.026 0.000 1.013 169 K CA 1.244 57.508 56.287 -0.038 0.000 1.029 169 K CB 0.122 32.608 32.500 -0.024 0.000 0.902 169 K HN 0.936 nan 8.250 nan 0.000 0.481 170 G N 2.113 110.902 108.800 -0.019 0.000 2.205 170 G HA2 -0.331 3.630 3.960 0.002 0.000 0.261 170 G HA3 -0.331 3.630 3.960 0.002 0.000 0.261 170 G C 0.160 175.057 174.900 -0.006 0.000 0.980 170 G CA 0.211 45.305 45.100 -0.011 0.000 0.632 170 G HN 0.953 nan 8.290 nan 0.000 0.533 171 A N 0.282 123.097 122.820 -0.008 0.000 2.524 171 A HA 0.558 4.880 4.320 0.002 0.000 0.250 171 A C 0.418 178.006 177.584 0.008 0.000 1.078 171 A CA 0.786 52.826 52.037 0.006 0.000 0.761 171 A CB 0.157 19.160 19.000 0.005 0.000 1.012 171 A HN 0.561 nan 8.150 nan 0.000 0.500 172 E N 2.804 123.015 120.200 0.018 0.000 2.277 172 E HA 0.396 4.747 4.350 0.002 0.000 0.266 172 E C -2.728 173.888 176.600 0.026 0.000 0.901 172 E CA -2.333 54.077 56.400 0.016 0.000 0.782 172 E CB 1.439 31.148 29.700 0.015 0.000 1.228 172 E HN 0.367 nan 8.360 nan 0.000 0.424 173 P HA -0.071 nan 4.420 nan 0.000 0.260 173 P C 0.535 177.856 177.300 0.034 0.000 1.172 173 P CA 1.286 64.404 63.100 0.030 0.000 0.760 173 P CB 0.299 32.012 31.700 0.022 0.000 0.773 174 G N 2.085 110.912 108.800 0.045 0.000 2.238 174 G HA2 -0.169 3.793 3.960 0.002 0.000 0.217 174 G HA3 -0.169 3.793 3.960 0.002 0.000 0.217 174 G C 0.103 175.032 174.900 0.049 0.000 0.996 174 G CA -0.345 44.781 45.100 0.042 0.000 0.632 174 G HN 0.472 nan 8.290 nan 0.000 0.503 175 D N -0.064 120.370 120.400 0.058 0.000 2.384 175 D HA 0.547 5.189 4.640 0.002 0.000 0.244 175 D C 0.435 176.796 176.300 0.103 0.000 1.251 175 D CA 0.112 54.159 54.000 0.077 0.000 0.961 175 D CB 1.602 42.447 40.800 0.074 0.000 1.116 175 D HN 0.235 nan 8.370 nan 0.000 0.484 176 V N 1.226 121.226 119.914 0.144 0.000 2.604 176 V HA 0.273 4.395 4.120 0.002 0.000 0.305 176 V C -0.500 175.754 176.094 0.268 0.000 1.043 176 V CA -0.887 61.524 62.300 0.184 0.000 0.888 176 V CB 1.929 33.828 31.823 0.127 0.000 0.995 176 V HN 0.271 nan 8.190 nan 0.000 0.429 177 L N 4.127 125.517 121.223 0.278 0.000 2.272 177 L HA 0.527 4.868 4.340 0.002 0.000 0.289 177 L C 0.113 177.158 176.870 0.292 0.000 1.032 177 L CA 0.230 55.239 54.840 0.282 0.000 0.810 177 L CB 1.299 43.512 42.059 0.256 0.000 1.205 177 L HN 0.816 nan 8.230 nan 0.000 0.422 178 E N 4.196 124.552 120.200 0.260 0.000 2.200 178 E HA 0.458 4.809 4.350 0.002 0.000 0.283 178 E C -1.602 174.910 176.600 -0.147 0.000 1.015 178 E CA -0.600 55.786 56.400 -0.024 0.000 0.819 178 E CB 1.127 30.925 29.700 0.163 0.000 1.081 178 E HN 0.505 nan 8.360 nan 0.000 0.397 179 V N 6.127 125.877 119.914 -0.273 0.000 2.380 179 V HA 0.334 4.456 4.120 0.002 0.000 0.286 179 V C -0.236 175.688 176.094 -0.283 0.000 1.015 179 V CA -0.762 61.335 62.300 -0.338 0.000 0.834 179 V CB 1.174 32.868 31.823 -0.215 0.000 1.009 179 V HN 0.681 nan 8.190 nan 0.000 0.428 180 R N 4.894 125.207 120.500 -0.312 0.000 2.216 180 R HA 0.523 4.864 4.340 0.002 0.000 0.332 180 R C -0.564 175.649 176.300 -0.146 0.000 1.056 180 R CA -0.326 55.647 56.100 -0.212 0.000 0.901 180 R CB 1.130 31.306 30.300 -0.208 0.000 1.039 180 R HN 0.623 nan 8.270 nan 0.000 0.456 181 I N 4.694 125.218 120.570 -0.077 0.000 2.278 181 I HA -0.015 4.156 4.170 0.002 0.000 0.296 181 I C 1.580 177.620 176.117 -0.129 0.000 1.121 181 I CA -0.176 61.050 61.300 -0.124 0.000 1.267 181 I CB 0.935 38.959 38.000 0.039 0.000 1.447 181 I HN 0.548 nan 8.210 nan 0.000 0.509 182 V N 0.803 120.620 119.914 -0.161 0.000 3.174 182 V HA 0.283 4.405 4.120 0.002 0.000 0.254 182 V C 0.286 176.347 176.094 -0.055 0.000 1.120 182 V CA 0.806 63.069 62.300 -0.062 0.000 1.114 182 V CB 0.063 31.901 31.823 0.026 0.000 0.756 182 V HN 0.697 nan 8.190 nan 0.000 0.467 183 D N -1.486 118.852 120.400 -0.102 0.000 2.663 183 D HA 0.601 5.242 4.640 0.002 0.000 0.233 183 D C -1.608 174.657 176.300 -0.059 0.000 1.240 183 D CA -0.093 53.874 54.000 -0.054 0.000 0.774 183 D CB 2.623 43.410 40.800 -0.020 0.000 1.443 183 D HN -0.003 nan 8.370 nan 0.000 0.441 184 V N 0.735 120.641 119.914 -0.014 0.000 2.808 184 V HA 0.926 5.048 4.120 0.002 0.000 0.308 184 V C -0.584 175.515 176.094 0.007 0.000 1.099 184 V CA -0.742 61.566 62.300 0.013 0.000 0.920 184 V CB 1.603 33.412 31.823 -0.024 0.000 1.014 184 V HN 0.777 nan 8.190 nan 0.000 0.425 185 A N 4.171 127.009 122.820 0.029 0.000 2.393 185 A HA 0.867 5.189 4.320 0.002 0.000 0.306 185 A C -0.873 176.721 177.584 0.017 0.000 1.050 185 A CA -0.654 51.395 52.037 0.021 0.000 0.724 185 A CB 1.190 20.215 19.000 0.042 0.000 1.248 185 A HN 0.827 nan 8.150 nan 0.000 0.424 186 L N 1.915 123.133 121.223 -0.010 0.000 2.490 186 L HA 0.186 4.527 4.340 0.002 0.000 0.274 186 L C 1.214 178.095 176.870 0.018 0.000 1.201 186 L CA 0.056 54.888 54.840 -0.014 0.000 0.869 186 L CB 0.390 42.421 42.059 -0.048 0.000 1.123 186 L HN 0.790 nan 8.230 nan 0.000 0.484 187 R N 5.048 125.571 120.500 0.038 0.000 2.242 187 R HA 0.242 4.583 4.340 0.002 0.000 0.334 187 R C -2.347 173.984 176.300 0.051 0.000 1.071 187 R CA -1.504 54.634 56.100 0.064 0.000 0.922 187 R CB 0.605 30.957 30.300 0.088 0.000 1.023 187 R HN 0.262 nan 8.270 nan 0.000 0.458 188 P HA -0.033 nan 4.420 nan 0.000 0.271 188 P C -0.633 176.718 177.300 0.086 0.000 1.218 188 P CA -0.134 62.994 63.100 0.046 0.000 0.780 188 P CB 1.115 32.841 31.700 0.044 0.000 0.901 189 S N 1.734 117.504 115.700 0.117 0.000 2.560 189 S HA 0.240 4.711 4.470 0.002 0.000 0.284 189 S C 1.327 176.027 174.600 0.167 0.000 1.327 189 S CA 0.032 58.351 58.200 0.198 0.000 1.055 189 S CB -0.162 63.258 63.200 0.366 0.000 0.868 189 S HN 0.462 nan 8.310 nan 0.000 0.506 190 A N 4.285 127.195 122.820 0.150 0.000 2.251 190 A HA 0.157 4.478 4.320 0.002 0.000 0.209 190 A C 0.985 178.648 177.584 0.131 0.000 1.187 190 A CA -0.086 52.023 52.037 0.120 0.000 0.823 190 A CB -0.404 18.654 19.000 0.098 0.000 0.846 190 A HN 0.801 nan 8.150 nan 0.000 0.486 191 N N 1.305 120.120 118.700 0.192 0.000 2.431 191 N HA 0.077 4.819 4.740 0.002 0.000 0.265 191 N C -1.777 173.823 175.510 0.151 0.000 1.184 191 N CA -1.512 51.659 53.050 0.202 0.000 0.943 191 N CB 1.247 39.945 38.487 0.351 0.000 1.080 191 N HN 0.094 nan 8.380 nan 0.000 0.477 192 P HA -0.091 nan 4.420 nan 0.000 0.226 192 P C 0.719 177.977 177.300 -0.071 0.000 1.153 192 P CA 0.837 63.943 63.100 0.010 0.000 0.777 192 P CB 0.342 32.041 31.700 -0.003 0.000 0.794 193 E N -0.769 119.316 120.200 -0.193 0.000 2.418 193 E HA -0.072 4.280 4.350 0.002 0.000 0.197 193 E C 0.066 176.268 176.600 -0.663 0.000 1.026 193 E CA 0.503 56.604 56.400 -0.498 0.000 0.862 193 E CB -0.189 29.062 29.700 -0.749 0.000 0.799 193 E HN 0.168 nan 8.360 nan 0.000 0.518 194 F N 0.081 120.091 119.950 0.100 0.000 2.790 194 F HA 0.204 4.732 4.527 0.002 0.000 0.371 194 F C -0.093 175.757 175.800 0.084 0.000 1.293 194 F CA -0.667 57.415 58.000 0.137 0.000 1.205 194 F CB 0.591 39.791 39.000 0.332 0.000 1.047 194 F HN -0.288 nan 8.300 nan 0.000 0.510 195 K N 0.313 120.798 120.400 0.142 0.000 2.524 195 K HA 0.369 4.690 4.320 0.002 0.000 0.279 195 K C 1.270 177.905 176.600 0.058 0.000 0.993 195 K CA 1.080 57.418 56.287 0.086 0.000 1.030 195 K CB 0.147 32.670 32.500 0.038 0.000 0.891 195 K HN 1.035 nan 8.250 nan 0.000 0.488 196 G N 2.119 110.937 108.800 0.031 0.000 2.199 196 G HA2 -0.195 3.766 3.960 0.002 0.000 0.254 196 G HA3 -0.195 3.766 3.960 0.002 0.000 0.254 196 G C -0.034 174.828 174.900 -0.063 0.000 0.982 196 G CA 0.571 45.662 45.100 -0.015 0.000 0.632 196 G HN 0.628 nan 8.290 nan 0.000 0.529 197 K N 0.494 120.858 120.400 -0.059 0.000 2.166 197 K HA 0.795 5.117 4.320 0.002 0.000 0.245 197 K C -0.286 176.157 176.600 -0.262 0.000 0.967 197 K CA -0.314 55.828 56.287 -0.241 0.000 0.863 197 K CB 1.605 33.882 32.500 -0.372 0.000 1.107 197 K HN 0.111 nan 8.250 nan 0.000 0.436 198 T N 1.320 115.612 114.554 -0.437 0.000 2.876 198 T HA 0.615 4.966 4.350 0.002 0.000 0.289 198 T C -0.805 173.537 174.700 -0.597 0.000 1.014 198 T CA -0.527 61.388 62.100 -0.308 0.000 0.986 198 T CB 0.532 69.316 68.868 -0.139 0.000 1.021 198 T HN 0.213 nan 8.240 nan 0.000 0.458 199 F N 0.827 120.764 119.950 -0.021 0.000 2.492 199 F HA 0.755 5.283 4.527 0.002 0.000 0.327 199 F C 0.903 176.714 175.800 0.018 0.000 1.079 199 F CA -0.558 57.438 58.000 -0.007 0.000 0.967 199 F CB 1.960 40.957 39.000 -0.005 0.000 1.169 199 F HN 0.726 nan 8.300 nan 0.000 0.472 200 G N -0.022 108.900 108.800 0.202 0.000 2.658 200 G HA2 0.543 4.504 3.960 0.002 0.000 0.292 200 G HA3 0.543 4.504 3.960 0.002 0.000 0.292 200 G C -1.751 173.230 174.900 0.136 0.000 1.320 200 G CA -0.862 44.314 45.100 0.127 0.000 0.933 200 G HN 0.603 nan 8.290 nan 0.000 0.476 201 S N -0.389 115.343 115.700 0.054 0.000 2.532 201 S HA 0.504 4.976 4.470 0.002 0.000 0.299 201 S C -0.896 173.635 174.600 -0.114 0.000 1.105 201 S CA -0.934 57.263 58.200 -0.005 0.000 1.018 201 S CB 1.213 64.418 63.200 0.007 0.000 1.021 201 S HN 0.669 nan 8.310 nan 0.000 0.483 202 N N 4.366 123.026 118.700 -0.066 0.000 2.407 202 N HA 0.422 5.164 4.740 0.002 0.000 0.277 202 N C -1.528 173.874 175.510 -0.180 0.000 0.995 202 N CA -0.371 52.599 53.050 -0.133 0.000 0.903 202 N CB 1.550 40.039 38.487 0.003 0.000 1.218 202 N HN 0.397 nan 8.380 nan 0.000 0.487 203 V N 2.399 122.162 119.914 -0.252 0.000 2.384 203 V HA 0.454 4.575 4.120 0.002 0.000 0.287 203 V C 0.345 176.294 176.094 -0.241 0.000 1.020 203 V CA -0.971 61.194 62.300 -0.223 0.000 0.850 203 V CB 0.977 32.695 31.823 -0.175 0.000 0.987 203 V HN 0.784 nan 8.190 nan 0.000 0.436 204 A N 4.582 127.269 122.820 -0.222 0.000 2.376 204 A HA 0.765 5.086 4.320 0.002 0.000 0.298 204 A C 0.474 177.951 177.584 -0.178 0.000 1.271 204 A CA 0.218 52.114 52.037 -0.234 0.000 0.926 204 A CB -0.048 18.806 19.000 -0.243 0.000 1.141 204 A HN 1.209 nan 8.150 nan 0.000 0.539 205 A N 2.413 125.000 122.820 -0.388 0.000 2.313 205 A HA 0.576 4.897 4.320 0.002 0.000 0.323 205 A C 0.931 177.932 177.584 -0.971 0.000 1.133 205 A CA -0.277 51.220 52.037 -0.899 0.000 0.847 205 A CB 0.515 18.292 19.000 -2.038 0.000 1.308 205 A HN 1.014 nan 8.150 nan 0.000 0.475 206 N N -1.122 116.893 118.700 -1.141 0.000 2.364 206 N HA -0.193 4.548 4.740 0.002 0.000 0.183 206 N C 0.885 176.001 175.510 -0.658 0.000 1.022 206 N CA 2.152 54.340 53.050 -1.436 0.000 0.883 206 N CB -0.382 37.631 38.487 -0.790 0.000 0.965 206 N HN 0.849 nan 8.380 nan 0.000 0.438 207 W N -0.546 120.610 121.300 -0.239 0.000 3.278 207 W HA 0.587 5.249 4.660 0.002 0.000 0.308 207 W C 0.516 177.108 176.519 0.121 0.000 1.253 207 W CA -0.815 56.522 57.345 -0.014 0.000 1.759 207 W CB -0.543 28.939 29.460 0.038 0.000 1.093 207 W HN 0.004 nan 8.180 nan 0.000 0.648 208 G N 0.612 109.327 108.800 -0.141 0.000 2.569 208 G HA2 0.103 4.065 3.960 0.002 0.000 0.249 208 G HA3 0.103 4.065 3.960 0.002 0.000 0.249 208 G C -0.278 174.793 174.900 0.286 0.000 1.216 208 G CA -0.509 44.691 45.100 0.166 0.000 0.845 208 G HN 0.274 nan 8.290 nan 0.000 0.568 209 F N 0.912 120.977 119.950 0.192 0.000 2.407 209 F HA -0.047 4.481 4.527 0.002 0.000 0.299 209 F C 2.541 178.413 175.800 0.120 0.000 1.097 209 F CA 1.617 59.688 58.000 0.118 0.000 1.422 209 F CB 0.253 39.252 39.000 -0.002 0.000 1.067 209 F HN 0.657 nan 8.300 nan 0.000 0.539 210 H N -2.225 116.947 119.070 0.170 0.000 2.535 210 H HA -0.131 4.426 4.556 0.002 0.000 0.273 210 H C 1.859 177.232 175.328 0.076 0.000 0.983 210 H CA 1.022 57.127 56.048 0.094 0.000 1.238 210 H CB -1.472 28.344 29.762 0.090 0.000 1.412 210 H HN 0.389 nan 8.280 nan 0.000 0.562 211 Y N 2.782 122.553 120.300 -0.882 0.000 2.274 211 Y HA -0.114 4.437 4.550 0.002 0.000 0.290 211 Y C 1.262 176.955 175.900 -0.344 0.000 1.145 211 Y CA 1.415 59.024 58.100 -0.818 0.000 1.203 211 Y CB -0.164 37.984 38.460 -0.519 0.000 0.984 211 Y HN 0.138 nan 8.280 nan 0.000 0.533 212 N N 0.316 118.883 118.700 -0.221 0.000 2.383 212 N HA -0.035 4.707 4.740 0.002 0.000 0.192 212 N C 0.489 175.895 175.510 -0.173 0.000 1.141 212 N CA 0.564 53.486 53.050 -0.213 0.000 0.851 212 N CB 0.082 38.505 38.487 -0.108 0.000 0.976 212 N HN 0.471 nan 8.380 nan 0.000 0.465 213 E N -0.146 119.961 120.200 -0.155 0.000 2.562 213 E HA 0.186 4.537 4.350 0.002 0.000 0.214 213 E C 0.255 176.823 176.600 -0.054 0.000 0.979 213 E CA -0.211 56.140 56.400 -0.082 0.000 1.002 213 E CB 0.757 30.433 29.700 -0.041 0.000 1.048 213 E HN 0.275 nan 8.360 nan 0.000 0.488 214 L N 1.917 123.091 121.223 -0.083 0.000 2.456 214 L HA 0.148 4.490 4.340 0.002 0.000 0.272 214 L C 1.789 178.637 176.870 -0.037 0.000 1.189 214 L CA 0.085 54.904 54.840 -0.035 0.000 0.846 214 L CB 0.494 42.525 42.059 -0.048 0.000 1.111 214 L HN 0.082 nan 8.230 nan 0.000 0.475 215 I N -1.881 118.682 120.570 -0.012 0.000 3.939 215 I HA 0.238 4.409 4.170 0.002 0.000 0.313 215 I C 0.501 176.612 176.117 -0.009 0.000 1.274 215 I CA -0.126 61.167 61.300 -0.012 0.000 1.301 215 I CB 0.201 38.199 38.000 -0.003 0.000 1.105 215 I HN 0.524 nan 8.210 nan 0.000 0.427 216 E N 2.933 123.131 120.200 -0.003 0.000 2.343 216 E HA 0.256 4.608 4.350 0.002 0.000 0.269 216 E C -0.581 176.015 176.600 -0.006 0.000 1.047 216 E CA -0.418 55.982 56.400 -0.001 0.000 0.874 216 E CB 1.075 30.779 29.700 0.007 0.000 1.033 216 E HN 0.307 nan 8.360 nan 0.000 0.409 217 E N 2.936 123.133 120.200 -0.004 0.000 2.343 217 E HA 0.155 4.506 4.350 0.002 0.000 0.269 217 E C -2.002 174.601 176.600 0.005 0.000 1.047 217 E CA -1.716 54.682 56.400 -0.004 0.000 0.874 217 E CB 0.307 30.006 29.700 -0.002 0.000 1.033 217 E HN 0.292 nan 8.360 nan 0.000 0.409 218 P HA 0.077 nan 4.420 nan 0.000 0.276 218 P C -0.359 176.931 177.300 -0.017 0.000 1.243 218 P CA -0.077 63.023 63.100 0.001 0.000 0.768 218 P CB 0.979 32.689 31.700 0.017 0.000 0.856 219 K N 1.210 121.585 120.400 -0.042 0.000 2.283 219 K HA -0.070 4.251 4.320 0.002 0.000 0.202 219 K C 0.514 177.018 176.600 -0.160 0.000 1.048 219 K CA 0.996 57.233 56.287 -0.084 0.000 0.948 219 K CB 0.010 32.457 32.500 -0.088 0.000 0.742 219 K HN 0.246 nan 8.250 nan 0.000 0.458 220 K N 1.437 121.755 120.400 -0.136 0.000 2.334 220 K HA 0.169 4.491 4.320 0.002 0.000 0.265 220 K C -0.998 175.597 176.600 -0.009 0.000 1.039 220 K CA -0.412 55.756 56.287 -0.198 0.000 0.920 220 K CB 0.756 33.169 32.500 -0.145 0.000 1.160 220 K HN 0.116 nan 8.250 nan 0.000 0.451 221 R N 0.942 121.482 120.500 0.067 0.000 2.663 221 R HA 0.471 4.812 4.340 0.002 0.000 0.267 221 R C -1.217 175.250 176.300 0.279 0.000 1.038 221 R CA -0.991 55.217 56.100 0.180 0.000 0.886 221 R CB 1.453 31.821 30.300 0.113 0.000 1.249 221 R HN 0.301 nan 8.270 nan 0.000 0.463 222 E N 1.122 121.454 120.200 0.219 0.000 2.238 222 E HA 0.537 4.888 4.350 0.002 0.000 0.267 222 E C -1.239 175.423 176.600 0.104 0.000 0.887 222 E CA -1.270 55.202 56.400 0.119 0.000 0.769 222 E CB 3.043 32.724 29.700 -0.033 0.000 1.187 222 E HN 0.293 nan 8.360 nan 0.000 0.416 223 V N 2.537 122.454 119.914 0.005 0.000 2.577 223 V HA 0.242 4.364 4.120 0.002 0.000 0.303 223 V C -0.556 175.426 176.094 -0.187 0.000 1.042 223 V CA -0.890 61.370 62.300 -0.068 0.000 0.872 223 V CB 1.882 33.676 31.823 -0.049 0.000 0.998 223 V HN 0.428 nan 8.190 nan 0.000 0.423 224 V N 3.883 123.568 119.914 -0.381 0.000 2.383 224 V HA 0.458 4.580 4.120 0.002 0.000 0.275 224 V C 0.335 176.153 176.094 -0.460 0.000 1.036 224 V CA -0.055 61.946 62.300 -0.498 0.000 0.889 224 V CB 1.627 32.889 31.823 -0.934 0.000 0.985 224 V HN 0.959 nan 8.190 nan 0.000 0.459 225 T N 6.438 120.814 114.554 -0.297 0.000 2.791 225 T HA 0.525 4.876 4.350 0.002 0.000 0.288 225 T C -0.284 174.225 174.700 -0.319 0.000 0.999 225 T CA -0.346 61.561 62.100 -0.321 0.000 0.952 225 T CB 0.880 69.624 68.868 -0.208 0.000 0.938 225 T HN 0.252 nan 8.240 nan 0.000 0.444 226 I N 3.715 123.956 120.570 -0.548 0.000 2.365 226 I HA 0.360 4.532 4.170 0.002 0.000 0.291 226 I C -0.426 175.497 176.117 -0.324 0.000 1.004 226 I CA -0.839 60.223 61.300 -0.397 0.000 1.311 226 I CB 0.483 38.051 38.000 -0.720 0.000 1.401 226 I HN 0.615 nan 8.210 nan 0.000 0.491 227 Y N 3.504 123.824 120.300 0.034 0.000 2.468 227 Y HA 0.354 4.905 4.550 0.002 0.000 0.342 227 Y C 0.563 176.525 175.900 0.102 0.000 1.021 227 Y CA -0.688 57.456 58.100 0.073 0.000 1.079 227 Y CB 1.594 40.053 38.460 -0.001 0.000 1.226 227 Y HN 0.465 nan 8.280 nan 0.000 0.460 228 E N 3.504 123.786 120.200 0.137 0.000 2.156 228 E HA 0.524 4.875 4.350 0.002 0.000 0.279 228 E C -1.810 174.646 176.600 -0.240 0.000 0.965 228 E CA -0.434 55.827 56.400 -0.233 0.000 0.789 228 E CB 0.923 30.468 29.700 -0.258 0.000 1.098 228 E HN 0.640 nan 8.360 nan 0.000 0.397 229 L N 2.773 123.761 121.223 -0.392 0.000 2.323 229 L HA 0.305 4.647 4.340 0.002 0.000 0.265 229 L C -0.212 176.454 176.870 -0.340 0.000 1.012 229 L CA -0.950 53.714 54.840 -0.295 0.000 0.820 229 L CB 1.628 43.560 42.059 -0.211 0.000 1.334 229 L HN 0.461 nan 8.230 nan 0.000 0.427 230 D N 0.982 121.205 120.400 -0.294 0.000 2.365 230 D HA 0.299 4.940 4.640 0.002 0.000 0.237 230 D C 0.738 176.930 176.300 -0.181 0.000 1.190 230 D CA -0.060 53.791 54.000 -0.249 0.000 0.867 230 D CB 1.882 42.521 40.800 -0.268 0.000 1.050 230 D HN 0.603 nan 8.370 nan 0.000 0.491 231 A N 3.004 125.732 122.820 -0.154 0.000 2.070 231 A HA -0.142 4.179 4.320 0.002 0.000 0.220 231 A C 1.965 179.505 177.584 -0.073 0.000 1.159 231 A CA 1.845 53.822 52.037 -0.100 0.000 0.656 231 A CB -0.625 18.334 19.000 -0.070 0.000 0.800 231 A HN 0.658 nan 8.150 nan 0.000 0.453 232 T N -4.472 110.034 114.554 -0.080 0.000 3.088 232 T HA 0.333 4.685 4.350 0.002 0.000 0.259 232 T C 1.555 176.216 174.700 -0.065 0.000 1.122 232 T CA 1.158 63.221 62.100 -0.061 0.000 1.095 232 T CB -0.242 68.591 68.868 -0.059 0.000 0.930 232 T HN 1.647 nan 8.240 nan 0.000 0.508 233 G N 1.300 110.047 108.800 -0.087 0.000 2.184 233 G HA2 -0.363 3.599 3.960 0.002 0.000 0.264 233 G HA3 -0.363 3.599 3.960 0.002 0.000 0.264 233 G C 0.591 175.441 174.900 -0.083 0.000 0.975 233 G CA 0.762 45.813 45.100 -0.082 0.000 0.642 233 G HN 0.655 nan 8.290 nan 0.000 0.536 234 E N -0.016 120.128 120.200 -0.093 0.000 2.051 234 E HA -0.073 4.278 4.350 0.002 0.000 0.192 234 E C 1.535 178.070 176.600 -0.109 0.000 0.991 234 E CA 0.473 56.824 56.400 -0.082 0.000 0.799 234 E CB 0.022 29.676 29.700 -0.078 0.000 0.748 234 E HN 0.524 nan 8.360 nan 0.000 0.449 235 R N 1.362 121.744 120.500 -0.197 0.000 2.265 235 R HA 0.043 4.385 4.340 0.002 0.000 0.314 235 R C -0.145 175.975 176.300 -0.299 0.000 1.053 235 R CA 0.066 55.964 56.100 -0.336 0.000 0.931 235 R CB 0.350 30.293 30.300 -0.594 0.000 1.024 235 R HN 0.216 nan 8.270 nan 0.000 0.457 236 N N 5.806 124.407 118.700 -0.165 0.000 2.376 236 N HA 0.021 4.762 4.740 0.002 0.000 0.249 236 N C -0.980 174.581 175.510 0.085 0.000 1.140 236 N CA -0.472 52.558 53.050 -0.034 0.000 0.870 236 N CB 0.223 38.734 38.487 0.040 0.000 1.124 236 N HN 0.512 nan 8.380 nan 0.000 0.505 237 W N -1.591 119.680 121.300 -0.048 0.000 3.118 237 W HA 0.808 5.469 4.660 0.002 0.000 0.328 237 W C -1.549 174.944 176.519 -0.043 0.000 1.239 237 W CA -1.512 55.803 57.345 -0.050 0.000 1.176 237 W CB 0.890 30.327 29.460 -0.039 0.000 1.433 237 W HN -0.032 nan 8.180 nan 0.000 0.562 238 A N 2.298 125.304 122.820 0.309 0.000 2.325 238 A HA 0.805 5.126 4.320 0.002 0.000 0.333 238 A C -0.892 176.954 177.584 0.437 0.000 1.155 238 A CA -1.060 51.100 52.037 0.206 0.000 0.814 238 A CB 1.517 20.560 19.000 0.073 0.000 1.206 238 A HN 0.650 nan 8.150 nan 0.000 0.482 239 R N 1.694 122.414 120.500 0.365 0.000 2.480 239 R HA 0.601 4.942 4.340 0.002 0.000 0.306 239 R C -0.157 176.308 176.300 0.274 0.000 0.958 239 R CA -0.334 55.991 56.100 0.375 0.000 0.861 239 R CB 1.421 31.902 30.300 0.302 0.000 1.171 239 R HN 0.983 nan 8.270 nan 0.000 0.445 240 A N 4.129 127.024 122.820 0.125 0.000 2.511 240 A HA 0.066 4.388 4.320 0.002 0.000 0.242 240 A C -0.071 177.525 177.584 0.019 0.000 1.069 240 A CA -0.149 51.699 52.037 -0.314 0.000 0.763 240 A CB 0.074 18.871 19.000 -0.338 0.000 1.001 240 A HN 0.818 nan 8.150 nan 0.000 0.498 241 F N 1.808 121.631 119.950 -0.212 0.000 2.390 241 F HA 0.334 4.863 4.527 0.002 0.000 0.281 241 F C 0.219 176.062 175.800 0.071 0.000 1.016 241 F CA 0.726 58.741 58.000 0.025 0.000 1.286 241 F CB -0.250 38.790 39.000 0.067 0.000 1.134 241 F HN 0.689 nan 8.300 nan 0.000 0.597 242 Y N -0.050 120.113 120.300 -0.228 0.000 2.689 242 Y HA 0.503 5.054 4.550 0.002 0.000 0.333 242 Y C -1.402 174.301 175.900 -0.329 0.000 1.208 242 Y CA -2.030 55.792 58.100 -0.463 0.000 1.055 242 Y CB 0.267 38.074 38.460 -1.089 0.000 1.304 242 Y HN 0.138 nan 8.280 nan 0.000 0.455 243 N N 0.180 118.839 118.700 -0.068 0.000 2.469 243 N HA 0.713 5.454 4.740 0.002 0.000 0.286 243 N C -1.794 173.797 175.510 0.134 0.000 1.275 243 N CA -0.871 52.136 53.050 -0.071 0.000 0.790 243 N CB 2.312 40.717 38.487 -0.137 0.000 1.446 243 N HN 0.980 nan 8.380 nan 0.000 0.501 244 Y N -3.653 116.637 120.300 -0.016 0.000 2.558 244 Y HA 0.656 5.207 4.550 0.002 0.000 0.333 244 Y C -1.010 174.902 175.900 0.020 0.000 1.125 244 Y CA -1.275 56.811 58.100 -0.024 0.000 1.039 244 Y CB 1.018 39.437 38.460 -0.068 0.000 1.331 244 Y HN 0.401 nan 8.280 nan 0.000 0.456 245 R N 2.377 122.991 120.500 0.191 0.000 2.438 245 R HA 0.098 4.440 4.340 0.002 0.000 0.287 245 R C -0.732 175.756 176.300 0.313 0.000 1.077 245 R CA -0.358 55.848 56.100 0.177 0.000 1.034 245 R CB 0.490 30.869 30.300 0.132 0.000 0.993 245 R HN 0.851 nan 8.270 nan 0.000 0.459 246 W N 4.707 126.076 121.300 0.114 0.000 2.308 246 W HA 0.055 4.716 4.660 0.003 0.000 0.324 246 W C -0.536 176.059 176.519 0.126 0.000 1.387 246 W CA 0.308 57.748 57.345 0.159 0.000 1.250 246 W CB 0.673 30.196 29.460 0.105 0.000 1.257 246 W HN 0.619 nan 8.180 nan 0.000 0.554 247 T N 3.835 118.245 114.554 -0.239 0.000 2.940 247 T HA 0.482 4.833 4.350 0.002 0.000 0.288 247 T C -2.649 171.847 174.700 -0.340 0.000 1.033 247 T CA -2.344 59.657 62.100 -0.166 0.000 1.033 247 T CB 1.786 70.565 68.868 -0.149 0.000 1.079 247 T HN 0.170 nan 8.240 nan 0.000 0.496 248 P HA 0.140 nan 4.420 nan 0.000 0.262 248 P C -0.689 176.553 177.300 -0.097 0.000 1.182 248 P CA 0.069 63.186 63.100 0.029 0.000 0.761 248 P CB 0.238 31.975 31.700 0.061 0.000 0.795 249 Q N 2.496 122.289 119.800 -0.011 0.000 2.331 249 Q HA 0.310 4.652 4.340 0.002 0.000 0.267 249 Q C -0.346 175.712 176.000 0.096 0.000 1.006 249 Q CA -0.617 55.154 55.803 -0.053 0.000 0.818 249 Q CB 2.455 31.100 28.738 -0.154 0.000 1.276 249 Q HN 0.328 nan 8.270 nan 0.000 0.450 250 K N 2.651 123.052 120.400 0.001 0.000 2.248 250 K HA 0.127 4.448 4.320 0.002 0.000 0.281 250 K C -0.474 176.084 176.600 -0.071 0.000 1.054 250 K CA -0.440 55.842 56.287 -0.008 0.000 0.903 250 K CB 0.643 33.120 32.500 -0.039 0.000 1.077 250 K HN 0.553 nan 8.250 nan 0.000 0.474 251 D N 3.939 124.295 120.400 -0.072 0.000 2.358 251 D HA 0.113 4.755 4.640 0.002 0.000 0.244 251 D C -1.892 174.137 176.300 -0.452 0.000 1.163 251 D CA -1.963 51.787 54.000 -0.416 0.000 0.945 251 D CB 0.594 41.072 40.800 -0.538 0.000 1.152 251 D HN 0.198 nan 8.370 nan 0.000 0.451 252 P HA -0.088 nan 4.420 nan 0.000 0.221 252 P C 0.491 177.826 177.300 0.059 0.000 1.145 252 P CA 0.906 63.745 63.100 -0.435 0.000 0.795 252 P CB -0.043 31.244 31.700 -0.688 0.000 0.775 253 F N -1.594 118.378 119.950 0.037 0.000 2.797 253 F HA 0.363 4.891 4.527 0.002 0.000 0.302 253 F C 1.883 177.713 175.800 0.051 0.000 1.130 253 F CA 0.213 58.303 58.000 0.150 0.000 1.387 253 F CB -1.050 38.130 39.000 0.300 0.000 1.107 253 F HN 0.033 nan 8.300 nan 0.000 0.577 254 G N 0.206 109.096 108.800 0.150 0.000 2.157 254 G HA2 -0.224 3.737 3.960 0.002 0.000 0.239 254 G HA3 -0.224 3.737 3.960 0.002 0.000 0.239 254 G C -0.022 174.893 174.900 0.025 0.000 0.982 254 G CA 0.086 45.222 45.100 0.061 0.000 0.650 254 G HN 0.118 nan 8.290 nan 0.000 0.527 255 V N 1.287 121.219 119.914 0.029 0.000 2.461 255 V HA 0.504 4.625 4.120 0.002 0.000 0.275 255 V C 0.924 176.881 176.094 -0.228 0.000 1.047 255 V CA -0.628 61.618 62.300 -0.090 0.000 0.955 255 V CB 1.694 33.468 31.823 -0.081 0.000 0.988 255 V HN 0.225 nan 8.190 nan 0.000 0.471 256 V N 5.571 125.351 119.914 -0.223 0.000 2.498 256 V HA 0.314 4.436 4.120 0.002 0.000 0.279 256 V C 0.021 175.961 176.094 -0.256 0.000 1.048 256 V CA -0.506 61.705 62.300 -0.149 0.000 0.967 256 V CB 0.875 32.669 31.823 -0.047 0.000 0.988 256 V HN 0.803 nan 8.190 nan 0.000 0.473 257 H N 6.877 126.058 119.070 0.184 0.000 2.725 257 H HA 0.253 4.811 4.556 0.002 0.000 0.283 257 H C -1.861 173.712 175.328 0.410 0.000 1.110 257 H CA -1.703 54.519 56.048 0.289 0.000 1.289 257 H CB 1.682 31.676 29.762 0.386 0.000 1.400 257 H HN 0.478 nan 8.280 nan 0.000 0.493 258 P HA -0.051 nan 4.420 nan 0.000 0.225 258 P C 0.697 178.270 177.300 0.456 0.000 1.156 258 P CA 0.875 64.193 63.100 0.364 0.000 0.787 258 P CB 0.887 32.713 31.700 0.209 0.000 0.802 259 I N -5.342 115.408 120.570 0.300 0.000 3.108 259 I HA 0.430 4.601 4.170 0.002 0.000 0.312 259 I C -0.290 175.703 176.117 -0.207 0.000 1.095 259 I CA -1.753 59.547 61.300 0.000 0.000 1.000 259 I CB 2.252 40.259 38.000 0.012 0.000 1.229 259 I HN -0.505 nan 8.210 nan 0.000 0.454 260 V N 3.417 122.984 119.914 -0.579 0.000 2.242 260 V HA 0.047 4.168 4.120 0.002 0.000 0.242 260 V C 0.056 176.137 176.094 -0.022 0.000 1.240 260 V CA 0.269 62.250 62.300 -0.531 0.000 1.211 260 V CB -1.163 30.293 31.823 -0.612 0.000 1.338 260 V HN 0.900 nan 8.190 nan 0.000 0.499 261 D N 1.292 121.737 120.400 0.076 0.000 2.433 261 D HA 0.072 4.714 4.640 0.002 0.000 0.211 261 D C -0.129 176.276 176.300 0.176 0.000 1.114 261 D CA -0.105 53.985 54.000 0.151 0.000 0.837 261 D CB 0.306 41.234 40.800 0.214 0.000 0.984 261 D HN 0.411 nan 8.370 nan 0.000 0.505 262 Y N 0.812 121.078 120.300 -0.058 0.000 2.442 262 Y HA 0.412 4.963 4.550 0.002 0.000 0.330 262 Y C -2.815 172.987 175.900 -0.162 0.000 1.100 262 Y CA -2.085 55.936 58.100 -0.132 0.000 1.034 262 Y CB 2.117 40.528 38.460 -0.083 0.000 1.285 262 Y HN -0.241 nan 8.280 nan 0.000 0.440 263 P HA 0.340 nan 4.420 nan 0.000 0.277 263 P C 0.312 177.469 177.300 -0.238 0.000 1.240 263 P CA 0.798 63.694 63.100 -0.340 0.000 0.798 263 P CB 1.495 33.007 31.700 -0.313 0.000 0.979 264 G N 0.789 109.717 108.800 0.213 0.000 2.143 264 G HA2 -0.199 3.762 3.960 0.002 0.000 0.248 264 G HA3 -0.199 3.762 3.960 0.002 0.000 0.248 264 G C 0.018 175.222 174.900 0.507 0.000 0.991 264 G CA -0.088 45.323 45.100 0.517 0.000 0.689 264 G HN 0.519 nan 8.290 nan 0.000 0.522 265 V N 2.528 122.663 119.914 0.369 0.000 2.585 265 V HA 0.312 4.433 4.120 0.002 0.000 0.296 265 V C -1.099 175.128 176.094 0.222 0.000 1.035 265 V CA -0.745 61.699 62.300 0.241 0.000 1.084 265 V CB 1.023 32.931 31.823 0.142 0.000 0.953 265 V HN 0.274 nan 8.190 nan 0.000 0.483 266 P HA 0.138 nan 4.420 nan 0.000 0.276 266 P C -0.403 176.913 177.300 0.027 0.000 1.264 266 P CA -0.015 63.125 63.100 0.067 0.000 0.769 266 P CB 0.651 32.334 31.700 -0.028 0.000 0.840 267 V N 4.347 124.318 119.914 0.095 0.000 2.508 267 V HA 0.026 4.147 4.120 0.002 0.000 0.281 267 V C 0.920 177.039 176.094 0.042 0.000 1.041 267 V CA 0.224 62.536 62.300 0.019 0.000 1.016 267 V CB 0.471 32.361 31.823 0.111 0.000 0.984 267 V HN 0.523 nan 8.190 nan 0.000 0.478 268 D N 3.344 123.700 120.400 -0.073 0.000 2.339 268 D HA 0.119 4.760 4.640 0.002 0.000 0.241 268 D C 1.087 177.353 176.300 -0.057 0.000 1.183 268 D CA -0.012 53.955 54.000 -0.055 0.000 0.859 268 D CB 0.484 41.222 40.800 -0.102 0.000 1.067 268 D HN 0.644 nan 8.370 nan 0.000 0.484 269 H N 1.719 120.661 119.070 -0.214 0.000 2.546 269 H HA -0.024 4.534 4.556 0.002 0.000 0.277 269 H C 1.230 176.421 175.328 -0.229 0.000 1.004 269 H CA 0.324 56.209 56.048 -0.271 0.000 1.231 269 H CB 0.690 30.304 29.762 -0.247 0.000 1.382 269 H HN 0.320 nan 8.280 nan 0.000 0.580 270 S N -0.027 115.628 115.700 -0.075 0.000 2.522 270 S HA -0.083 4.389 4.470 0.002 0.000 0.227 270 S C 2.037 176.564 174.600 -0.122 0.000 0.986 270 S CA 1.207 59.352 58.200 -0.092 0.000 0.929 270 S CB -0.054 63.105 63.200 -0.068 0.000 0.769 270 S HN 0.564 nan 8.310 nan 0.000 0.529 271 T N -0.058 114.399 114.554 -0.163 0.000 3.092 271 T HA 0.465 4.816 4.350 0.002 0.000 0.258 271 T C 0.336 174.909 174.700 -0.210 0.000 1.031 271 T CA -0.574 61.426 62.100 -0.167 0.000 0.925 271 T CB -0.604 68.161 68.868 -0.171 0.000 1.036 271 T HN 0.491 nan 8.240 nan 0.000 0.544 272 I N -2.715 117.688 120.570 -0.278 0.000 3.042 272 I HA 0.839 5.011 4.170 0.002 0.000 0.310 272 I C -1.013 174.948 176.117 -0.261 0.000 1.117 272 I CA -1.388 59.728 61.300 -0.308 0.000 1.003 272 I CB 2.423 40.062 38.000 -0.601 0.000 1.228 272 I HN -0.074 nan 8.210 nan 0.000 0.443 273 S N 2.399 117.998 115.700 -0.169 0.000 2.640 273 S HA 0.474 4.945 4.470 0.002 0.000 0.320 273 S C -0.738 173.802 174.600 -0.101 0.000 1.097 273 S CA -0.739 57.388 58.200 -0.120 0.000 1.092 273 S CB 0.609 63.775 63.200 -0.057 0.000 0.988 273 S HN 0.628 nan 8.310 nan 0.000 0.470 274 K N 3.635 123.927 120.400 -0.181 0.000 2.172 274 K HA 0.390 4.712 4.320 0.002 0.000 0.276 274 K C -0.597 175.894 176.600 -0.182 0.000 1.013 274 K CA -0.736 55.398 56.287 -0.256 0.000 0.913 274 K CB 0.603 32.711 32.500 -0.655 0.000 1.055 274 K HN 0.549 nan 8.250 nan 0.000 0.461 275 N N 3.280 121.890 118.700 -0.150 0.000 2.476 275 N HA 0.191 4.933 4.740 0.002 0.000 0.257 275 N C -0.945 174.498 175.510 -0.111 0.000 0.970 275 N CA -0.374 52.639 53.050 -0.061 0.000 0.938 275 N CB 0.703 39.185 38.487 -0.009 0.000 1.144 275 N HN 0.376 nan 8.380 nan 0.000 0.500 276 Y N 0.987 121.305 120.300 0.030 0.000 2.340 276 Y HA 0.168 4.719 4.550 0.003 0.000 0.327 276 Y C 1.379 177.328 175.900 0.082 0.000 1.321 276 Y CA -0.337 57.803 58.100 0.067 0.000 1.433 276 Y CB 0.612 39.102 38.460 0.051 0.000 1.373 276 Y HN 0.454 nan 8.280 nan 0.000 0.538 277 N N -1.939 116.947 118.700 0.311 0.000 2.681 277 N HA -0.179 4.563 4.740 0.002 0.000 0.250 277 N C -0.503 175.077 175.510 0.116 0.000 1.133 277 N CA 0.849 54.020 53.050 0.202 0.000 0.732 277 N CB -2.275 36.312 38.487 0.166 0.000 1.107 277 N HN 0.391 nan 8.380 nan 0.000 0.559 278 V N -2.568 117.392 119.914 0.076 0.000 3.237 278 V HA 0.225 4.347 4.120 0.002 0.000 0.305 278 V C 1.840 177.946 176.094 0.020 0.000 1.096 278 V CA -0.434 61.881 62.300 0.024 0.000 1.130 278 V CB 0.374 32.182 31.823 -0.025 0.000 1.048 278 V HN 0.292 nan 8.190 nan 0.000 0.484 279 L N -1.274 119.958 121.223 0.015 0.000 3.833 279 L HA -0.161 4.180 4.340 0.002 0.000 0.447 279 L C 0.758 177.653 176.870 0.042 0.000 1.213 279 L CA 0.681 55.539 54.840 0.031 0.000 0.801 279 L CB -1.208 40.883 42.059 0.054 0.000 1.676 279 L HN 0.960 nan 8.230 nan 0.000 0.883 280 K N 1.840 122.263 120.400 0.038 0.000 2.436 280 K HA 0.086 4.407 4.320 0.002 0.000 0.282 280 K C 1.108 177.719 176.600 0.020 0.000 1.044 280 K CA 0.549 56.863 56.287 0.045 0.000 1.028 280 K CB 0.213 32.739 32.500 0.043 0.000 0.919 280 K HN 0.345 nan 8.250 nan 0.000 0.474 281 N N 2.041 120.752 118.700 0.020 0.000 2.850 281 N HA -0.228 4.514 4.740 0.002 0.000 0.249 281 N C -0.890 174.561 175.510 -0.099 0.000 1.060 281 N CA 0.960 53.989 53.050 -0.036 0.000 0.825 281 N CB -1.514 36.954 38.487 -0.031 0.000 1.132 281 N HN 0.539 nan 8.380 nan 0.000 0.564 282 I N 1.245 121.778 120.570 -0.062 0.000 2.331 282 I HA 0.163 4.334 4.170 0.002 0.000 0.292 282 I C 0.670 176.710 176.117 -0.129 0.000 0.998 282 I CA -0.336 60.911 61.300 -0.088 0.000 1.267 282 I CB 0.970 38.958 38.000 -0.019 0.000 1.386 282 I HN -0.219 nan 8.210 nan 0.000 0.476 283 R N 5.706 126.035 120.500 -0.285 0.000 2.280 283 R HA 0.389 4.730 4.340 0.002 0.000 0.326 283 R C -0.975 175.258 176.300 -0.111 0.000 1.080 283 R CA -0.572 55.270 56.100 -0.431 0.000 1.002 283 R CB 1.091 30.741 30.300 -1.082 0.000 1.136 283 R HN 0.368 nan 8.270 nan 0.000 0.509 284 V N 5.666 125.627 119.914 0.079 0.000 2.455 284 V HA 0.143 4.264 4.120 0.002 0.000 0.273 284 V C -1.883 174.242 176.094 0.052 0.000 1.045 284 V CA -1.901 60.413 62.300 0.025 0.000 0.976 284 V CB 0.939 32.755 31.823 -0.010 0.000 0.993 284 V HN 0.496 nan 8.190 nan 0.000 0.475 285 P HA 0.098 nan 4.420 nan 0.000 0.268 285 P C -0.404 176.868 177.300 -0.046 0.000 1.205 285 P CA 0.029 63.122 63.100 -0.012 0.000 0.771 285 P CB 0.507 32.151 31.700 -0.093 0.000 0.858 286 V N 5.445 125.351 119.914 -0.013 0.000 2.546 286 V HA 0.307 4.429 4.120 0.002 0.000 0.284 286 V C 0.908 176.984 176.094 -0.029 0.000 1.050 286 V CA 0.064 62.345 62.300 -0.032 0.000 0.981 286 V CB 0.628 32.434 31.823 -0.028 0.000 0.990 286 V HN 0.475 nan 8.190 nan 0.000 0.474 287 R N 3.986 124.491 120.500 0.009 0.000 2.687 287 R HA 0.296 4.637 4.340 0.002 0.000 0.264 287 R C -2.887 173.570 176.300 0.262 0.000 1.715 287 R CA -1.456 54.707 56.100 0.106 0.000 1.633 287 R CB 1.522 31.836 30.300 0.024 0.000 1.353 287 R HN 0.476 nan 8.270 nan 0.000 0.653 288 P HA 0.043 nan 4.420 nan 0.000 0.276 288 P C -0.934 176.405 177.300 0.065 0.000 1.230 288 P CA 0.225 63.339 63.100 0.022 0.000 0.776 288 P CB 0.700 32.354 31.700 -0.077 0.000 0.888 289 H N 0.192 119.156 119.070 -0.177 0.000 3.014 289 H HA 0.391 4.948 4.556 0.002 0.000 0.337 289 H C -1.575 173.482 175.328 -0.452 0.000 1.320 289 H CA -0.934 54.980 56.048 -0.223 0.000 1.128 289 H CB 0.170 29.938 29.762 0.011 0.000 1.862 289 H HN 0.094 nan 8.280 nan 0.000 0.536 290 F N 1.190 121.186 119.950 0.078 0.000 2.371 290 F HA 0.358 4.886 4.527 0.002 0.000 0.363 290 F C 1.629 177.372 175.800 -0.095 0.000 1.122 290 F CA 0.225 58.206 58.000 -0.032 0.000 1.129 290 F CB 1.635 40.692 39.000 0.095 0.000 1.173 290 F HN 0.890 nan 8.300 nan 0.000 0.489 291 G N 2.176 110.815 108.800 -0.268 0.000 2.422 291 G HA2 -0.054 3.908 3.960 0.002 0.000 0.218 291 G HA3 -0.054 3.908 3.960 0.002 0.000 0.218 291 G C 0.543 175.387 174.900 -0.093 0.000 1.146 291 G CA 0.865 45.792 45.100 -0.287 0.000 0.769 291 G HN 0.547 nan 8.290 nan 0.000 0.547 295 L N 0.582 121.561 121.223 -0.405 0.000 2.346 295 L HA 0.711 5.053 4.340 0.002 0.000 0.274 295 L C 0.831 177.450 176.870 -0.418 0.000 1.007 295 L CA -1.092 53.603 54.840 -0.241 0.000 0.818 295 L CB 1.972 43.973 42.059 -0.097 0.000 1.284 295 L HN 0.831 nan 8.230 nan 0.000 0.424 296 A N 4.143 126.795 122.820 -0.281 0.000 2.520 296 A HA 0.414 4.735 4.320 0.002 0.000 0.245 296 A C -2.280 175.054 177.584 -0.416 0.000 1.072 296 A CA -0.680 51.142 52.037 -0.358 0.000 0.761 296 A CB -0.606 18.323 19.000 -0.119 0.000 1.004 296 A HN 0.388 nan 8.150 nan 0.000 0.499 297 P HA 0.239 nan 4.420 nan 0.000 0.282 297 P C 0.111 177.309 177.300 -0.170 0.000 1.259 297 P CA -0.632 62.241 63.100 -0.377 0.000 0.826 297 P CB 1.154 32.527 31.700 -0.546 0.000 1.064 298 K N 0.858 121.229 120.400 -0.049 0.000 2.296 298 K HA -0.072 4.249 4.320 0.002 0.000 0.200 298 K C 0.957 177.535 176.600 -0.037 0.000 1.048 298 K CA 1.265 57.532 56.287 -0.033 0.000 0.966 298 K CB -0.281 32.217 32.500 -0.004 0.000 0.754 298 K HN 0.137 nan 8.250 nan 0.000 0.466 299 E N 0.998 121.179 120.200 -0.030 0.000 2.268 299 E HA 0.041 4.393 4.350 0.002 0.000 0.195 299 E C 0.126 176.691 176.600 -0.060 0.000 0.995 299 E CA 0.983 57.356 56.400 -0.045 0.000 0.836 299 E CB 0.340 30.008 29.700 -0.053 0.000 0.763 299 E HN 0.503 nan 8.360 nan 0.000 0.491 300 A N -0.631 122.147 122.820 -0.069 0.000 2.610 300 A HA 0.379 4.700 4.320 0.002 0.000 0.291 300 A C -0.282 177.273 177.584 -0.049 0.000 1.086 300 A CA -0.535 51.470 52.037 -0.055 0.000 0.677 300 A CB 1.163 20.133 19.000 -0.051 0.000 1.278 300 A HN -0.056 nan 8.150 nan 0.000 0.414 301 D N -0.276 120.105 120.400 -0.032 0.000 2.162 301 D HA 0.128 4.769 4.640 0.002 0.000 0.205 301 D C 0.203 176.503 176.300 -0.001 0.000 0.964 301 D CA 1.264 55.252 54.000 -0.021 0.000 0.847 301 D CB 0.064 40.848 40.800 -0.026 0.000 0.988 301 D HN 0.434 nan 8.370 nan 0.000 0.480 302 L N 0.922 122.139 121.223 -0.011 0.000 2.333 302 L HA 0.508 4.849 4.340 0.002 0.000 0.280 302 L C -1.076 175.831 176.870 0.061 0.000 1.004 302 L CA -0.862 53.983 54.840 0.009 0.000 0.820 302 L CB 2.469 44.453 42.059 -0.126 0.000 1.247 302 L HN -0.258 nan 8.230 nan 0.000 0.416 303 V N 2.573 122.578 119.914 0.152 0.000 2.531 303 V HA 0.270 4.391 4.120 0.002 0.000 0.301 303 V C 0.050 176.316 176.094 0.287 0.000 1.034 303 V CA -0.880 61.524 62.300 0.173 0.000 0.865 303 V CB 1.947 33.811 31.823 0.067 0.000 0.995 303 V HN 0.709 nan 8.190 nan 0.000 0.424 304 N N 2.819 121.688 118.700 0.282 0.000 2.411 304 N HA -0.066 4.676 4.740 0.002 0.000 0.261 304 N C 1.466 177.189 175.510 0.354 0.000 1.248 304 N CA 0.956 54.176 53.050 0.284 0.000 0.885 304 N CB 1.446 40.109 38.487 0.293 0.000 1.062 304 N HN 0.857 nan 8.380 nan 0.000 0.471 305 S N 2.306 118.188 115.700 0.303 0.000 2.474 305 S HA -0.073 4.398 4.470 0.002 0.000 0.235 305 S C 1.830 176.651 174.600 0.369 0.000 0.997 305 S CA 0.572 58.982 58.200 0.349 0.000 0.949 305 S CB -0.119 63.206 63.200 0.209 0.000 0.766 305 S HN 0.337 nan 8.310 nan 0.000 0.517 306 V N 2.447 122.557 119.914 0.325 0.000 2.270 306 V HA 0.042 4.163 4.120 0.002 0.000 0.245 306 V C -1.909 174.291 176.094 0.178 0.000 1.043 306 V CA 0.967 63.457 62.300 0.318 0.000 1.014 306 V CB -1.414 30.574 31.823 0.274 0.000 0.645 306 V HN 0.405 nan 8.190 nan 0.000 0.447 307 P HA 0.246 nan 4.420 nan 0.000 0.287 307 P C -2.573 174.616 177.300 -0.185 0.000 1.281 307 P CA -1.662 61.323 63.100 -0.193 0.000 0.781 307 P CB 0.650 31.953 31.700 -0.662 0.000 0.903 308 P HA 0.239 nan 4.420 nan 0.000 0.276 308 P C -0.374 176.332 177.300 -0.991 0.000 1.261 308 P CA -0.014 62.700 63.100 -0.643 0.000 0.800 308 P CB 1.056 32.403 31.700 -0.589 0.000 1.066 309 S N -1.780 113.172 115.700 -1.246 0.000 2.694 309 S HA 0.184 4.655 4.470 0.002 0.000 0.273 309 S C 1.217 175.513 174.600 -0.506 0.000 1.180 309 S CA -0.382 57.345 58.200 -0.788 0.000 0.864 309 S CB -0.411 62.669 63.200 -0.200 0.000 1.198 309 S HN 0.697 nan 8.310 nan 0.000 0.499 310 H N 1.370 120.401 119.070 -0.066 0.000 2.400 310 H HA -0.163 4.395 4.556 0.003 0.000 0.295 310 H C 1.609 176.993 175.328 0.094 0.000 1.118 310 H CA 2.613 58.743 56.048 0.136 0.000 1.256 310 H CB -1.220 28.645 29.762 0.171 0.000 1.365 310 H HN 0.640 nan 8.280 nan 0.000 0.502 311 F N 0.211 119.807 119.950 -0.591 0.000 2.780 311 F HA 0.461 4.989 4.527 0.001 0.000 0.299 311 F C 1.530 177.178 175.800 -0.253 0.000 1.146 311 F CA 0.167 57.900 58.000 -0.445 0.000 1.428 311 F CB 0.010 38.589 39.000 -0.702 0.000 1.115 311 F HN 0.571 nan 8.300 nan 0.000 0.583 312 G N 0.172 108.679 108.800 -0.489 0.000 2.826 312 G HA2 0.281 4.242 3.960 0.002 0.000 0.233 312 G HA3 0.281 4.242 3.960 0.002 0.000 0.233 312 G C 0.712 175.235 174.900 -0.629 0.000 1.296 312 G CA 0.151 45.096 45.100 -0.259 0.000 1.001 312 G HN 1.670 nan 8.290 nan 0.000 0.576 313 G N 0.137 108.735 108.800 -0.336 0.000 2.496 313 G HA2 0.060 4.022 3.960 0.002 0.000 0.243 313 G HA3 0.060 4.022 3.960 0.002 0.000 0.243 313 G C 0.184 175.053 174.900 -0.051 0.000 1.176 313 G CA 0.931 45.978 45.100 -0.087 0.000 0.940 313 G HN 2.223 nan 8.290 nan 0.000 0.573 314 N N 1.717 120.384 118.700 -0.056 0.000 3.303 314 N HA 0.373 5.115 4.740 0.002 0.000 0.304 314 N C 1.776 177.278 175.510 -0.013 0.000 1.302 314 N CA 0.319 53.321 53.050 -0.080 0.000 1.213 314 N CB -0.648 37.775 38.487 -0.106 0.000 1.481 314 N HN 0.495 nan 8.380 nan 0.000 0.546 315 I N -0.021 120.549 120.570 -0.000 0.000 2.286 315 I HA -0.201 3.970 4.170 0.002 0.000 0.248 315 I C 0.087 176.284 176.117 0.133 0.000 1.115 315 I CA 0.564 61.908 61.300 0.073 0.000 1.392 315 I CB -0.191 37.782 38.000 -0.046 0.000 1.065 315 I HN 0.279 nan 8.210 nan 0.000 0.418 316 D N 1.949 122.428 120.400 0.132 0.000 2.699 316 D HA -0.190 4.451 4.640 0.002 0.000 0.239 316 D C -0.167 176.240 176.300 0.178 0.000 1.136 316 D CA 0.609 54.754 54.000 0.241 0.000 0.668 316 D CB -1.703 39.290 40.800 0.322 0.000 1.060 316 D HN 0.313 nan 8.370 nan 0.000 0.429 317 N N 1.031 119.765 118.700 0.057 0.000 2.426 317 N HA 0.070 4.811 4.740 0.002 0.000 0.257 317 N C 1.389 176.700 175.510 -0.332 0.000 1.002 317 N CA -0.695 52.280 53.050 -0.125 0.000 0.942 317 N CB 0.386 38.816 38.487 -0.095 0.000 1.112 317 N HN 0.353 nan 8.380 nan 0.000 0.499 318 W N 4.439 125.442 121.300 -0.495 0.000 2.424 318 W HA -0.093 4.568 4.660 0.002 0.000 0.264 318 W C 0.306 176.509 176.519 -0.526 0.000 1.229 318 W CA 0.008 56.737 57.345 -1.027 0.000 1.208 318 W CB -0.343 28.777 29.460 -0.567 0.000 1.127 318 W HN 0.460 nan 8.180 nan 0.000 0.588 319 R N 0.954 120.962 120.500 -0.820 0.000 2.307 319 R HA 0.127 4.468 4.340 0.002 0.000 0.199 319 R C 0.958 177.137 176.300 -0.201 0.000 1.000 319 R CA 0.417 56.140 56.100 -0.628 0.000 1.023 319 R CB -0.263 29.521 30.300 -0.860 0.000 0.908 319 R HN 0.191 nan 8.270 nan 0.000 0.473 320 I N 1.524 122.045 120.570 -0.081 0.000 2.204 320 I HA 0.140 4.311 4.170 0.002 0.000 0.291 320 I C 0.658 176.893 176.117 0.197 0.000 1.153 320 I CA -0.279 61.070 61.300 0.082 0.000 1.546 320 I CB 0.255 38.331 38.000 0.128 0.000 1.490 320 I HN 0.146 nan 8.210 nan 0.000 0.697 321 G N 3.452 112.333 108.800 0.135 0.000 3.085 321 G HA2 0.289 4.251 3.960 0.002 0.000 0.264 321 G HA3 0.289 4.251 3.960 0.002 0.000 0.264 321 G C -0.933 174.018 174.900 0.084 0.000 1.206 321 G CA -0.711 44.468 45.100 0.131 0.000 0.809 321 G HN 0.278 nan 8.290 nan 0.000 0.592 322 K N 0.122 120.551 120.400 0.047 0.000 2.484 322 K HA 0.386 4.707 4.320 0.002 0.000 0.280 322 K C 1.145 177.748 176.600 0.006 0.000 1.013 322 K CA 1.280 57.575 56.287 0.014 0.000 1.029 322 K CB 0.057 32.559 32.500 0.004 0.000 0.902 322 K HN 1.554 nan 8.250 nan 0.000 0.481 323 G N 1.832 110.623 108.800 -0.014 0.000 2.176 323 G HA2 -0.279 3.683 3.960 0.002 0.000 0.253 323 G HA3 -0.279 3.683 3.960 0.002 0.000 0.253 323 G C 0.032 174.904 174.900 -0.047 0.000 0.979 323 G CA 0.105 45.188 45.100 -0.029 0.000 0.641 323 G HN 0.920 nan 8.290 nan 0.000 0.530 324 A N -0.201 122.598 122.820 -0.035 0.000 2.316 324 A HA 0.858 5.180 4.320 0.002 0.000 0.284 324 A C 0.514 178.055 177.584 -0.072 0.000 1.115 324 A CA 1.037 53.043 52.037 -0.053 0.000 0.812 324 A CB 0.988 19.977 19.000 -0.018 0.000 1.064 324 A HN 0.679 nan 8.150 nan 0.000 0.489 328 Y N 3.298 123.712 120.300 0.190 0.000 2.462 328 Y HA 0.604 5.156 4.550 0.002 0.000 0.346 328 Y C -2.545 173.419 175.900 0.107 0.000 0.976 328 Y CA -2.846 55.330 58.100 0.127 0.000 1.044 328 Y CB 2.151 40.686 38.460 0.125 0.000 1.230 328 Y HN 0.204 nan 8.280 nan 0.000 0.455 329 P HA 0.077 nan 4.420 nan 0.000 0.276 329 P C -0.587 176.815 177.300 0.170 0.000 1.235 329 P CA 0.009 63.206 63.100 0.162 0.000 0.772 329 P CB 1.362 33.148 31.700 0.143 0.000 0.871 330 V N 3.678 123.672 119.914 0.134 0.000 2.488 330 V HA 0.093 4.214 4.120 0.002 0.000 0.277 330 V C 1.635 177.779 176.094 0.082 0.000 1.046 330 V CA 0.619 62.979 62.300 0.100 0.000 0.986 330 V CB 0.654 32.527 31.823 0.083 0.000 0.989 330 V HN 0.758 nan 8.190 nan 0.000 0.475 331 S N 2.912 118.652 115.700 0.065 0.000 2.559 331 S HA 0.245 4.717 4.470 0.002 0.000 0.226 331 S C 0.172 174.784 174.600 0.020 0.000 1.030 331 S CA 0.201 58.435 58.200 0.057 0.000 0.956 331 S CB 0.640 63.899 63.200 0.097 0.000 0.900 331 S HN 0.841 nan 8.310 nan 0.000 0.510 332 V N -0.982 118.933 119.914 0.002 0.000 2.876 332 V HA 0.948 5.069 4.120 0.002 0.000 0.312 332 V C 0.004 176.093 176.094 -0.008 0.000 1.085 332 V CA -1.181 61.112 62.300 -0.010 0.000 0.945 332 V CB 0.903 32.708 31.823 -0.030 0.000 1.017 332 V HN 0.385 nan 8.190 nan 0.000 0.428 333 A N 2.289 125.104 122.820 -0.009 0.000 2.546 333 A HA 0.541 4.862 4.320 0.002 0.000 0.243 333 A C 1.595 179.167 177.584 -0.020 0.000 1.063 333 A CA 0.898 52.929 52.037 -0.011 0.000 0.757 333 A CB -0.615 18.378 19.000 -0.012 0.000 0.991 333 A HN 2.883 nan 8.150 nan 0.000 0.503 334 G N 0.965 109.752 108.800 -0.022 0.000 2.241 334 G HA2 0.088 4.049 3.960 0.002 0.000 0.244 334 G HA3 0.088 4.049 3.960 0.002 0.000 0.244 334 G C 1.663 176.540 174.900 -0.039 0.000 0.998 334 G CA 1.008 46.085 45.100 -0.039 0.000 0.621 334 G HN 2.796 nan 8.290 nan 0.000 0.519 335 G N 0.409 109.198 108.800 -0.017 0.000 4.039 335 G HA2 -0.210 3.752 3.960 0.002 0.000 0.220 335 G HA3 -0.210 3.752 3.960 0.002 0.000 0.220 335 G C 0.743 175.637 174.900 -0.011 0.000 1.391 335 G CA 0.861 45.963 45.100 0.003 0.000 0.920 335 G HN 1.996 nan 8.290 nan 0.000 0.599 336 L N -0.863 120.347 121.223 -0.023 0.000 3.386 336 L HA -0.112 4.229 4.340 0.002 0.000 0.686 336 L C 0.236 177.110 176.870 0.006 0.000 1.220 336 L CA 0.338 55.160 54.840 -0.030 0.000 1.165 336 L CB -1.416 40.617 42.059 -0.044 0.000 1.730 336 L HN 0.724 nan 8.230 nan 0.000 0.889 337 F N 1.937 121.796 119.950 -0.152 0.000 2.396 337 F HA 0.647 5.175 4.527 0.002 0.000 0.343 337 F C 0.723 176.434 175.800 -0.148 0.000 1.104 337 F CA 0.263 58.175 58.000 -0.147 0.000 1.161 337 F CB 1.307 40.219 39.000 -0.147 0.000 1.146 337 F HN 0.176 nan 8.300 nan 0.000 0.522 338 S N 4.001 119.230 115.700 -0.784 0.000 2.627 338 S HA 0.780 5.252 4.470 0.002 0.000 0.283 338 S C -1.505 172.470 174.600 -1.041 0.000 1.127 338 S CA -0.773 56.980 58.200 -0.745 0.000 0.863 338 S CB 2.028 64.946 63.200 -0.470 0.000 1.121 338 S HN 0.698 nan 8.310 nan 0.000 0.479 339 V N 0.772 120.266 119.914 -0.701 0.000 2.851 339 V HA 0.933 5.054 4.120 0.002 0.000 0.307 339 V C -0.170 175.743 176.094 -0.303 0.000 1.129 339 V CA 0.519 62.488 62.300 -0.552 0.000 0.932 339 V CB 1.409 32.845 31.823 -0.646 0.000 1.024 339 V HN 1.181 nan 8.190 nan 0.000 0.426 340 G N 3.516 112.223 108.800 -0.155 0.000 2.500 340 G HA2 0.452 4.413 3.960 0.002 0.000 0.299 340 G HA3 0.452 4.413 3.960 0.002 0.000 0.299 340 G C -0.425 174.517 174.900 0.070 0.000 1.242 340 G CA 0.422 45.504 45.100 -0.030 0.000 0.859 340 G HN 1.349 nan 8.290 nan 0.000 0.481 341 D N 0.515 120.985 120.400 0.116 0.000 2.697 341 D HA -0.105 4.537 4.640 0.002 0.000 0.235 341 D C -1.845 174.525 176.300 0.117 0.000 1.167 341 D CA 0.801 54.937 54.000 0.225 0.000 0.656 341 D CB -0.515 40.319 40.800 0.056 0.000 1.025 341 D HN 0.317 nan 8.370 nan 0.000 0.419 342 P HA 0.108 nan 4.420 nan 0.000 0.271 342 P C -0.539 176.797 177.300 0.060 0.000 1.216 342 P CA 0.445 63.559 63.100 0.022 0.000 0.776 342 P CB 0.479 32.230 31.700 0.086 0.000 0.881 343 H N 0.567 119.423 119.070 -0.356 0.000 2.600 343 H HA 0.411 4.968 4.556 0.002 0.000 0.357 343 H C 0.720 175.811 175.328 -0.395 0.000 1.106 343 H CA -0.986 54.810 56.048 -0.419 0.000 1.193 343 H CB 2.234 31.504 29.762 -0.820 0.000 1.594 343 H HN 0.407 nan 8.280 nan 0.000 0.526 344 A N 2.549 125.303 122.820 -0.110 0.000 1.975 344 A HA 0.115 4.436 4.320 0.002 0.000 0.215 344 A C 0.345 177.900 177.584 -0.048 0.000 1.170 344 A CA 0.722 52.701 52.037 -0.097 0.000 0.656 344 A CB 0.338 19.279 19.000 -0.098 0.000 0.821 344 A HN 0.474 nan 8.150 nan 0.000 0.449 345 S N -1.937 113.739 115.700 -0.040 0.000 2.547 345 S HA 0.623 5.094 4.470 0.002 0.000 0.270 345 S C -0.974 173.679 174.600 0.087 0.000 1.150 345 S CA -0.693 57.513 58.200 0.010 0.000 0.850 345 S CB 1.782 64.895 63.200 -0.145 0.000 1.118 345 S HN 0.509 nan 8.310 nan 0.000 0.461 346 Q N 0.048 119.922 119.800 0.124 0.000 2.594 346 Q HA 0.528 4.869 4.340 0.002 0.000 0.278 346 Q C -1.184 174.782 176.000 -0.056 0.000 0.961 346 Q CA -0.673 55.181 55.803 0.085 0.000 0.844 346 Q CB 1.606 30.552 28.738 0.347 0.000 1.475 346 Q HN 0.920 nan 8.270 nan 0.000 0.389 347 G N 1.179 109.952 108.800 -0.045 0.000 2.462 347 G HA2 0.336 4.298 3.960 0.002 0.000 0.319 347 G HA3 0.336 4.298 3.960 0.002 0.000 0.319 347 G C -0.749 174.225 174.900 0.123 0.000 1.171 347 G CA -0.381 44.688 45.100 -0.052 0.000 0.920 347 G HN 0.587 nan 8.290 nan 0.000 0.499 348 D N 0.191 120.712 120.400 0.201 0.000 2.368 348 D HA 0.265 4.907 4.640 0.002 0.000 0.268 348 D C 1.238 177.603 176.300 0.108 0.000 1.298 348 D CA 1.487 55.638 54.000 0.251 0.000 0.938 348 D CB 1.009 42.004 40.800 0.324 0.000 1.101 348 D HN 0.638 nan 8.370 nan 0.000 0.509 349 S N 1.684 117.429 115.700 0.075 0.000 1.276 349 S HA -0.172 4.299 4.470 0.002 0.000 0.252 349 S C 0.496 175.077 174.600 -0.031 0.000 0.687 349 S CA 0.452 58.623 58.200 -0.049 0.000 0.993 349 S CB -1.229 61.898 63.200 -0.121 0.000 1.001 349 S HN 0.580 nan 8.310 nan 0.000 0.488 353 G N 1.087 109.921 108.800 0.057 0.000 2.380 353 G HA2 0.254 4.216 3.960 0.002 0.000 0.197 353 G HA3 0.254 4.216 3.960 0.002 0.000 0.197 353 G C 0.090 175.227 174.900 0.395 0.000 1.001 353 G CA 0.717 45.929 45.100 0.186 0.000 0.668 353 G HN 2.081 nan 8.290 nan 0.000 0.483 354 T N -1.998 112.642 114.554 0.144 0.000 2.816 354 T HA 0.930 5.281 4.350 0.002 0.000 0.299 354 T C 0.187 174.836 174.700 -0.085 0.000 1.230 354 T CA 0.481 62.636 62.100 0.092 0.000 1.007 354 T CB 1.779 70.639 68.868 -0.014 0.000 1.289 354 T HN 1.699 nan 8.240 nan 0.000 0.508 355 A N 0.719 123.379 122.820 -0.267 0.000 2.951 355 A HA 0.827 5.148 4.320 0.002 0.000 0.239 355 A C 0.183 177.565 177.584 -0.336 0.000 1.623 355 A CA -1.144 50.666 52.037 -0.377 0.000 0.868 355 A CB 0.008 18.487 19.000 -0.868 0.000 1.712 355 A HN 0.890 nan 8.150 nan 0.000 0.558 356 I N 1.737 122.112 120.570 -0.325 0.000 2.329 356 I HA 0.106 4.277 4.170 0.002 0.000 0.295 356 I C -0.299 175.699 176.117 -0.199 0.000 1.109 356 I CA 0.021 61.164 61.300 -0.262 0.000 1.297 356 I CB 0.075 37.893 38.000 -0.302 0.000 1.433 356 I HN 0.405 nan 8.210 nan 0.000 0.509 357 E N 5.648 125.749 120.200 -0.165 0.000 2.180 357 E HA 0.228 4.580 4.350 0.002 0.000 0.283 357 E C -0.858 175.751 176.600 0.015 0.000 1.061 357 E CA -0.076 56.288 56.400 -0.060 0.000 0.861 357 E CB 1.848 31.469 29.700 -0.131 0.000 1.056 357 E HN 0.548 nan 8.360 nan 0.000 0.407 358 C N 2.934 122.265 119.300 0.052 0.000 2.871 358 C HA 0.262 4.723 4.460 0.002 0.000 0.378 358 C C 0.000 175.021 174.990 0.051 0.000 1.052 358 C CA -0.488 58.554 59.018 0.041 0.000 1.250 358 C CB 0.991 28.727 27.740 -0.007 0.000 1.689 358 C HN 0.694 nan 8.230 nan 0.000 0.506 359 S N 4.488 120.231 115.700 0.072 0.000 2.560 359 S HA 0.555 5.026 4.470 0.002 0.000 0.284 359 S C -0.447 174.192 174.600 0.065 0.000 1.327 359 S CA 0.073 58.326 58.200 0.089 0.000 1.055 359 S CB 0.217 63.478 63.200 0.102 0.000 0.868 359 S HN 0.632 nan 8.310 nan 0.000 0.506 360 L N 2.024 123.309 121.223 0.104 0.000 2.434 360 L HA 0.493 4.835 4.340 0.002 0.000 0.260 360 L C -0.437 176.571 176.870 0.231 0.000 0.983 360 L CA -0.710 54.191 54.840 0.100 0.000 0.820 360 L CB 2.589 44.618 42.059 -0.050 0.000 1.361 360 L HN 0.472 nan 8.230 nan 0.000 0.410 361 T N 0.798 115.475 114.554 0.205 0.000 2.779 361 T HA 0.635 4.986 4.350 0.002 0.000 0.280 361 T C 0.029 174.882 174.700 0.256 0.000 0.987 361 T CA -0.548 61.688 62.100 0.227 0.000 0.966 361 T CB 1.757 70.718 68.868 0.155 0.000 0.933 361 T HN 0.738 nan 8.240 nan 0.000 0.442 362 G N 1.404 110.378 108.800 0.290 0.000 2.453 362 G HA2 0.619 4.580 3.960 0.002 0.000 0.323 362 G HA3 0.619 4.580 3.960 0.002 0.000 0.323 362 G C -0.803 173.962 174.900 -0.224 0.000 1.198 362 G CA -0.577 44.525 45.100 0.002 0.000 0.959 362 G HN 0.601 nan 8.290 nan 0.000 0.482 363 T N 0.903 115.219 114.554 -0.397 0.000 2.797 363 T HA 0.629 4.980 4.350 0.002 0.000 0.279 363 T C -1.127 173.256 174.700 -0.529 0.000 0.991 363 T CA 0.032 62.002 62.100 -0.217 0.000 0.979 363 T CB 0.769 69.662 68.868 0.043 0.000 0.943 363 T HN 0.280 nan 8.240 nan 0.000 0.444 364 F N 1.237 121.152 119.950 -0.059 0.000 2.588 364 F HA 0.562 5.091 4.527 0.003 0.000 0.314 364 F C 0.240 175.739 175.800 -0.503 0.000 1.069 364 F CA -1.101 56.691 58.000 -0.346 0.000 0.931 364 F CB 2.107 40.725 39.000 -0.637 0.000 1.260 364 F HN 0.328 nan 8.300 nan 0.000 0.465 365 Q N 1.774 121.239 119.800 -0.558 0.000 2.337 365 Q HA 0.569 4.910 4.340 0.002 0.000 0.266 365 Q C -1.954 173.561 176.000 -0.809 0.000 1.023 365 Q CA -0.652 54.651 55.803 -0.834 0.000 0.829 365 Q CB 1.563 29.724 28.738 -0.962 0.000 1.306 365 Q HN 0.604 nan 8.270 nan 0.000 0.449 366 F N 4.024 123.755 119.950 -0.364 0.000 2.444 366 F HA 0.529 5.057 4.527 0.002 0.000 0.342 366 F C -0.185 175.480 175.800 -0.226 0.000 1.121 366 F CA -0.561 57.270 58.000 -0.280 0.000 0.997 366 F CB 1.162 39.992 39.000 -0.283 0.000 1.130 366 F HN 0.349 nan 8.300 nan 0.000 0.454 367 I N 4.715 125.261 120.570 -0.042 0.000 2.447 367 I HA 0.273 4.444 4.170 0.002 0.000 0.287 367 I C -1.216 174.842 176.117 -0.098 0.000 1.023 367 I CA -0.937 60.307 61.300 -0.094 0.000 1.083 367 I CB 1.969 39.900 38.000 -0.116 0.000 1.245 367 I HN 0.346 nan 8.210 nan 0.000 0.434 368 L N 7.050 128.187 121.223 -0.143 0.000 2.292 368 L HA 0.397 4.739 4.340 0.002 0.000 0.284 368 L C -0.604 176.116 176.870 -0.250 0.000 1.065 368 L CA 0.188 54.973 54.840 -0.091 0.000 0.806 368 L CB 0.240 42.274 42.059 -0.042 0.000 1.175 368 L HN 0.437 nan 8.230 nan 0.000 0.431 369 H N 5.090 124.201 119.070 0.068 0.000 2.595 369 H HA 0.332 4.889 4.556 0.002 0.000 0.313 369 H C -0.477 174.874 175.328 0.038 0.000 1.023 369 H CA -1.008 55.073 56.048 0.055 0.000 1.218 369 H CB 1.139 30.944 29.762 0.070 0.000 1.403 369 H HN 0.407 nan 8.280 nan 0.000 0.477 370 K N 2.192 122.651 120.400 0.099 0.000 2.382 370 K HA -0.016 4.306 4.320 0.002 0.000 0.275 370 K C 1.325 177.964 176.600 0.065 0.000 1.009 370 K CA -0.210 56.115 56.287 0.065 0.000 0.970 370 K CB 1.627 34.148 32.500 0.035 0.000 0.934 370 K HN 0.622 nan 8.250 nan 0.000 0.479 371 K N 2.076 122.505 120.400 0.048 0.000 2.089 371 K HA -0.249 4.072 4.320 0.002 0.000 0.210 371 K C 1.629 178.243 176.600 0.023 0.000 1.048 371 K CA 1.962 58.269 56.287 0.034 0.000 0.926 371 K CB -0.084 32.432 32.500 0.027 0.000 0.714 371 K HN 0.636 nan 8.250 nan 0.000 0.448 372 A N 0.710 123.542 122.820 0.021 0.000 2.070 372 A HA -0.136 4.186 4.320 0.002 0.000 0.220 372 A C 1.161 178.752 177.584 0.011 0.000 1.159 372 A CA 1.767 53.812 52.037 0.012 0.000 0.656 372 A CB -0.134 18.872 19.000 0.011 0.000 0.800 372 A HN 0.398 nan 8.150 nan 0.000 0.453 373 D N -0.672 119.743 120.400 0.024 0.000 2.369 373 D HA 0.155 4.796 4.640 0.002 0.000 0.211 373 D C 1.648 177.958 176.300 0.016 0.000 1.077 373 D CA 0.063 54.080 54.000 0.028 0.000 0.842 373 D CB 0.172 41.006 40.800 0.056 0.000 0.947 373 D HN 0.443 nan 8.370 nan 0.000 0.509 374 L N 0.704 121.928 121.223 0.001 0.000 2.093 374 L HA 0.019 4.360 4.340 0.002 0.000 0.208 374 L C -1.360 175.467 176.870 -0.071 0.000 1.085 374 L CA 0.540 55.355 54.840 -0.041 0.000 0.755 374 L CB -1.733 40.302 42.059 -0.040 0.000 0.904 374 L HN -0.142 nan 8.230 nan 0.000 0.435 375 P HA -0.009 nan 4.420 nan 0.000 0.266 375 P C 0.750 177.997 177.300 -0.089 0.000 1.193 375 P CA 1.381 64.437 63.100 -0.074 0.000 0.770 375 P CB 0.395 32.063 31.700 -0.053 0.000 0.836 376 G N 0.811 109.540 108.800 -0.118 0.000 2.153 376 G HA2 -0.196 3.766 3.960 0.002 0.000 0.252 376 G HA3 -0.196 3.766 3.960 0.002 0.000 0.252 376 G C 0.245 175.059 174.900 -0.143 0.000 0.994 376 G CA 0.526 45.550 45.100 -0.125 0.000 0.698 376 G HN 0.882 nan 8.290 nan 0.000 0.521 377 T N -4.416 110.032 114.554 -0.177 0.000 2.887 377 T HA 0.736 5.088 4.350 0.002 0.000 0.292 377 T C -1.729 172.782 174.700 -0.315 0.000 1.087 377 T CA -1.032 60.947 62.100 -0.203 0.000 1.009 377 T CB 2.629 71.395 68.868 -0.169 0.000 1.203 377 T HN -0.157 nan 8.240 nan 0.000 0.518 378 P HA 0.118 nan 4.420 nan 0.000 0.223 378 P C 1.042 178.072 177.300 -0.450 0.000 1.144 378 P CA 0.740 63.504 63.100 -0.561 0.000 0.783 378 P CB -0.102 31.200 31.700 -0.663 0.000 0.771 379 L N -2.023 118.968 121.223 -0.388 0.000 2.592 379 L HA 0.238 4.579 4.340 0.002 0.000 0.227 379 L C 0.955 177.703 176.870 -0.204 0.000 1.127 379 L CA -0.609 54.027 54.840 -0.339 0.000 0.884 379 L CB -0.636 41.188 42.059 -0.391 0.000 1.065 379 L HN -0.143 nan 8.230 nan 0.000 0.457 380 A N 0.911 123.621 122.820 -0.184 0.000 2.561 380 A HA -0.065 4.257 4.320 0.002 0.000 0.251 380 A C 0.900 178.486 177.584 0.002 0.000 1.062 380 A CA 0.444 52.418 52.037 -0.105 0.000 0.761 380 A CB -0.286 18.627 19.000 -0.145 0.000 0.986 380 A HN 0.553 nan 8.150 nan 0.000 0.510 381 D N -0.186 120.222 120.400 0.014 0.000 2.737 381 D HA -0.173 4.469 4.640 0.002 0.000 0.233 381 D C -0.249 176.046 176.300 -0.009 0.000 1.155 381 D CA 1.089 55.127 54.000 0.065 0.000 0.667 381 D CB -1.271 39.650 40.800 0.200 0.000 1.060 381 D HN 0.659 nan 8.370 nan 0.000 0.427 382 L N 0.626 121.792 121.223 -0.095 0.000 2.462 382 L HA 0.205 4.546 4.340 0.002 0.000 0.272 382 L C 0.915 177.660 176.870 -0.209 0.000 1.166 382 L CA 0.881 55.567 54.840 -0.257 0.000 0.880 382 L CB 0.954 42.838 42.059 -0.293 0.000 1.142 382 L HN 0.082 nan 8.230 nan 0.000 0.473 383 Q N 5.487 125.138 119.800 -0.249 0.000 2.139 383 Q HA 0.213 4.554 4.340 0.002 0.000 0.219 383 Q C -1.372 174.715 176.000 0.145 0.000 0.805 383 Q CA 0.088 55.885 55.803 -0.009 0.000 1.024 383 Q CB 0.572 29.338 28.738 0.046 0.000 1.163 383 Q HN 0.769 nan 8.270 nan 0.000 0.485 384 Y N -3.008 117.350 120.300 0.096 0.000 2.670 384 Y HA 0.724 5.275 4.550 0.002 0.000 0.334 384 Y C -3.047 172.945 175.900 0.155 0.000 1.185 384 Y CA -3.197 55.001 58.100 0.163 0.000 1.053 384 Y CB 0.334 38.867 38.460 0.121 0.000 1.298 384 Y HN -0.251 nan 8.280 nan 0.000 0.459 385 P HA 0.227 nan 4.420 nan 0.000 0.276 385 P C -1.164 176.356 177.300 0.367 0.000 1.253 385 P CA 0.188 63.435 63.100 0.245 0.000 0.766 385 P CB 0.910 32.776 31.700 0.277 0.000 0.845 386 L N 5.492 126.793 121.223 0.130 0.000 2.333 386 L HA 0.564 4.906 4.340 0.002 0.000 0.280 386 L C -1.292 175.731 176.870 0.255 0.000 1.004 386 L CA -0.897 54.064 54.840 0.201 0.000 0.820 386 L CB 1.378 43.470 42.059 0.054 0.000 1.247 386 L HN 0.140 nan 8.230 nan 0.000 0.416 387 L N 4.712 126.077 121.223 0.237 0.000 2.307 387 L HA 0.591 4.932 4.340 0.002 0.000 0.284 387 L C -0.663 176.288 176.870 0.135 0.000 1.023 387 L CA 0.130 55.064 54.840 0.157 0.000 0.810 387 L CB 1.421 43.552 42.059 0.121 0.000 1.231 387 L HN 0.795 nan 8.230 nan 0.000 0.423 388 E N 2.789 123.012 120.200 0.038 0.000 2.210 388 E HA 0.579 4.931 4.350 0.002 0.000 0.266 388 E C -1.101 175.347 176.600 -0.254 0.000 0.883 388 E CA -0.446 55.802 56.400 -0.255 0.000 0.761 388 E CB 1.444 30.971 29.700 -0.290 0.000 1.156 388 E HN 0.818 nan 8.360 nan 0.000 0.412 389 T N -0.013 114.346 114.554 -0.325 0.000 2.807 389 T HA 0.160 4.512 4.350 0.002 0.000 0.277 389 T C 1.078 175.632 174.700 -0.244 0.000 1.006 389 T CA -0.563 61.403 62.100 -0.225 0.000 1.006 389 T CB 1.279 70.044 68.868 -0.173 0.000 1.274 389 T HN 0.539 nan 8.240 nan 0.000 0.569 390 Q N -0.266 119.440 119.800 -0.157 0.000 2.135 390 Q HA -0.151 4.190 4.340 0.002 0.000 0.204 390 Q C 0.520 176.433 176.000 -0.145 0.000 0.981 390 Q CA 1.982 57.707 55.803 -0.131 0.000 0.856 390 Q CB -0.043 28.650 28.738 -0.076 0.000 0.902 390 Q HN 0.663 nan 8.270 nan 0.000 0.425 391 D N -0.786 119.530 120.400 -0.141 0.000 2.500 391 D HA 0.193 4.834 4.640 0.002 0.000 0.217 391 D C -0.572 175.655 176.300 -0.121 0.000 1.159 391 D CA 0.186 54.123 54.000 -0.105 0.000 0.828 391 D CB 0.742 41.509 40.800 -0.056 0.000 1.039 391 D HN 0.218 nan 8.370 nan 0.000 0.512 392 E N -0.584 119.486 120.200 -0.218 0.000 2.383 392 E HA 0.389 4.741 4.350 0.002 0.000 0.275 392 E C -1.225 175.161 176.600 -0.357 0.000 0.918 392 E CA -0.796 55.494 56.400 -0.183 0.000 0.764 392 E CB 2.036 31.661 29.700 -0.124 0.000 1.252 392 E HN -0.109 nan 8.360 nan 0.000 0.449 393 W N 1.114 122.366 121.300 -0.080 0.000 2.551 393 W HA 0.566 5.227 4.660 0.003 0.000 0.330 393 W C -0.813 175.545 176.519 -0.269 0.000 1.063 393 W CA -0.590 56.642 57.345 -0.188 0.000 1.222 393 W CB 1.468 30.735 29.460 -0.323 0.000 1.349 393 W HN 0.114 nan 8.180 nan 0.000 0.536 394 V N 4.908 124.789 119.914 -0.054 0.000 2.525 394 V HA 0.376 4.498 4.120 0.002 0.000 0.299 394 V C -0.686 175.197 176.094 -0.351 0.000 1.034 394 V CA -0.925 61.231 62.300 -0.241 0.000 0.863 394 V CB 1.054 32.697 31.823 -0.299 0.000 0.999 394 V HN 0.241 nan 8.190 nan 0.000 0.423 395 L N 4.291 125.266 121.223 -0.412 0.000 2.325 395 L HA 0.596 4.937 4.340 0.002 0.000 0.278 395 L C -0.329 176.213 176.870 -0.547 0.000 1.023 395 L CA -0.444 54.176 54.840 -0.368 0.000 0.811 395 L CB 1.141 42.988 42.059 -0.354 0.000 1.249 395 L HN 0.601 nan 8.230 nan 0.000 0.431 396 H N 0.725 119.663 119.070 -0.220 0.000 2.551 396 H HA 0.649 5.206 4.556 0.002 0.000 0.321 396 H C 0.311 175.169 175.328 -0.784 0.000 1.028 396 H CA -0.378 55.434 56.048 -0.394 0.000 1.215 396 H CB 1.339 30.940 29.762 -0.269 0.000 1.414 396 H HN 0.758 nan 8.280 nan 0.000 0.480 397 G N 2.181 110.618 108.800 -0.604 0.000 2.410 397 G HA2 0.535 4.496 3.960 0.002 0.000 0.330 397 G HA3 0.535 4.496 3.960 0.002 0.000 0.330 397 G C -1.272 173.214 174.900 -0.690 0.000 1.142 397 G CA -0.372 44.383 45.100 -0.575 0.000 0.902 397 G HN 0.361 nan 8.290 nan 0.000 0.491 398 F N -0.824 119.160 119.950 0.057 0.000 2.629 398 F HA 0.405 4.933 4.527 0.002 0.000 0.316 398 F C 1.424 177.241 175.800 0.029 0.000 1.081 398 F CA -0.884 57.165 58.000 0.082 0.000 0.954 398 F CB 1.667 40.729 39.000 0.103 0.000 1.337 398 F HN 0.398 nan 8.300 nan 0.000 0.474 399 S N -0.607 115.234 115.700 0.236 0.000 2.380 399 S HA -0.184 4.288 4.470 0.002 0.000 0.229 399 S C -0.351 174.048 174.600 -0.335 0.000 1.043 399 S CA 1.591 59.773 58.200 -0.031 0.000 1.038 399 S CB -0.423 62.788 63.200 0.018 0.000 0.872 399 S HN 0.443 nan 8.310 nan 0.000 0.456 400 Y N -1.062 119.332 120.300 0.157 0.000 2.361 400 Y HA 0.601 5.153 4.550 0.002 0.000 0.337 400 Y C 0.829 176.884 175.900 0.259 0.000 0.965 400 Y CA -0.638 57.562 58.100 0.167 0.000 1.091 400 Y CB 1.195 39.740 38.460 0.142 0.000 1.182 400 Y HN -0.000 nan 8.280 nan 0.000 0.450 401 A N 2.403 125.422 122.820 0.332 0.000 1.892 401 A HA -0.211 4.110 4.320 0.002 0.000 0.218 401 A C 0.951 178.752 177.584 0.362 0.000 1.188 401 A CA 1.999 54.248 52.037 0.354 0.000 0.631 401 A CB -0.214 18.909 19.000 0.206 0.000 0.822 401 A HN 0.636 nan 8.150 nan 0.000 0.447 402 N N -0.951 117.892 118.700 0.238 0.000 2.664 402 N HA 0.230 4.972 4.740 0.002 0.000 0.257 402 N C 0.099 175.675 175.510 0.110 0.000 1.108 402 N CA -0.490 52.619 53.050 0.098 0.000 0.822 402 N CB 0.704 39.031 38.487 -0.266 0.000 1.199 402 N HN 0.385 nan 8.380 nan 0.000 0.529 403 Y N 2.636 123.008 120.300 0.119 0.000 2.373 403 Y HA 0.102 4.653 4.550 0.002 0.000 0.293 403 Y C 1.211 177.097 175.900 -0.023 0.000 1.129 403 Y CA 0.698 58.812 58.100 0.023 0.000 1.226 403 Y CB -0.150 38.299 38.460 -0.018 0.000 1.000 403 Y HN 0.335 nan 8.280 nan 0.000 0.549 404 L N 0.796 121.637 121.223 -0.637 0.000 2.027 404 L HA -0.106 4.235 4.340 0.002 0.000 0.206 404 L C 2.921 179.661 176.870 -0.216 0.000 1.074 404 L CA 1.316 55.870 54.840 -0.478 0.000 0.745 404 L CB -0.890 40.933 42.059 -0.394 0.000 0.898 404 L HN 0.408 nan 8.230 nan 0.000 0.433 405 A N -0.329 122.386 122.820 -0.175 0.000 1.929 405 A HA -0.154 4.168 4.320 0.002 0.000 0.216 405 A C 2.164 179.706 177.584 -0.069 0.000 1.176 405 A CA 1.320 53.288 52.037 -0.115 0.000 0.628 405 A CB -0.307 18.616 19.000 -0.129 0.000 0.816 405 A HN 0.435 nan 8.150 nan 0.000 0.444 406 E N -0.488 119.685 120.200 -0.045 0.000 2.216 406 E HA 0.061 4.412 4.350 0.002 0.000 0.192 406 E C 1.347 177.908 176.600 -0.065 0.000 0.988 406 E CA 0.575 56.974 56.400 -0.001 0.000 0.834 406 E CB -0.045 29.726 29.700 0.118 0.000 0.772 406 E HN 0.562 nan 8.360 nan 0.000 0.479 407 L N -0.288 120.862 121.223 -0.121 0.000 2.640 407 L HA 0.239 4.580 4.340 0.002 0.000 0.230 407 L C 1.041 177.863 176.870 -0.081 0.000 1.123 407 L CA 0.010 54.761 54.840 -0.148 0.000 0.900 407 L CB 0.076 42.015 42.059 -0.200 0.000 1.146 407 L HN 0.161 nan 8.230 nan 0.000 0.484 408 G N 0.965 109.724 108.800 -0.068 0.000 2.642 408 G HA2 -0.253 3.709 3.960 0.002 0.000 0.231 408 G HA3 -0.253 3.709 3.960 0.002 0.000 0.231 408 G C -2.000 172.877 174.900 -0.039 0.000 1.338 408 G CA -0.253 44.818 45.100 -0.047 0.000 0.883 408 G HN 0.070 nan 8.290 nan 0.000 0.570 409 P HA 0.046 nan 4.420 nan 0.000 0.218 409 P C 1.064 178.364 177.300 0.001 0.000 1.148 409 P CA 1.857 64.948 63.100 -0.014 0.000 0.822 409 P CB 0.002 31.696 31.700 -0.009 0.000 0.784 410 D N -1.655 118.748 120.400 0.005 0.000 2.325 410 D HA 0.168 4.809 4.640 0.002 0.000 0.225 410 D C 1.731 178.058 176.300 0.044 0.000 1.096 410 D CA 0.108 54.124 54.000 0.026 0.000 0.844 410 D CB -0.415 40.399 40.800 0.023 0.000 0.925 410 D HN -0.097 nan 8.370 nan 0.000 0.513 411 A N 0.233 123.073 122.820 0.033 0.000 1.915 411 A HA -0.306 4.015 4.320 0.002 0.000 0.220 411 A C 1.985 179.693 177.584 0.206 0.000 1.198 411 A CA 1.576 53.661 52.037 0.080 0.000 0.647 411 A CB -0.545 18.459 19.000 0.008 0.000 0.825 411 A HN 0.391 nan 8.150 nan 0.000 0.456 412 Q N -1.018 118.911 119.800 0.215 0.000 2.436 412 Q HA -0.057 4.284 4.340 0.002 0.000 0.209 412 Q C 1.162 177.340 176.000 0.295 0.000 0.965 412 Q CA 0.802 56.784 55.803 0.298 0.000 0.910 412 Q CB -0.031 28.857 28.738 0.249 0.000 0.980 412 Q HN 0.690 nan 8.270 nan 0.000 0.491 413 N N -0.449 118.379 118.700 0.213 0.000 2.508 413 N HA -0.059 4.683 4.740 0.002 0.000 0.186 413 N C 1.847 177.480 175.510 0.204 0.000 1.034 413 N CA 1.245 54.434 53.050 0.232 0.000 0.885 413 N CB -0.063 38.505 38.487 0.135 0.000 1.135 413 N HN 0.136 nan 8.380 nan 0.000 0.435 414 S N 0.977 116.733 115.700 0.093 0.000 2.453 414 S HA -0.019 4.452 4.470 0.002 0.000 0.231 414 S C 1.963 176.532 174.600 -0.052 0.000 1.005 414 S CA 0.186 58.402 58.200 0.027 0.000 0.949 414 S CB -0.336 62.854 63.200 -0.016 0.000 0.774 414 S HN 0.112 nan 8.310 nan 0.000 0.510 415 I N 1.650 122.135 120.570 -0.143 0.000 2.248 415 I HA -0.072 4.099 4.170 0.002 0.000 0.248 415 I C 1.495 177.370 176.117 -0.404 0.000 1.107 415 I CA 0.805 61.887 61.300 -0.363 0.000 1.373 415 I CB -0.762 36.838 38.000 -0.667 0.000 1.055 415 I HN 0.251 nan 8.210 nan 0.000 0.418 416 F N -0.191 119.707 119.950 -0.087 0.000 2.604 416 F HA -0.044 4.484 4.527 0.002 0.000 0.298 416 F C 2.421 178.184 175.800 -0.061 0.000 1.131 416 F CA 0.983 58.947 58.000 -0.060 0.000 1.457 416 F CB -0.657 38.338 39.000 -0.008 0.000 1.095 416 F HN -0.002 nan 8.300 nan 0.000 0.574 417 S N -1.120 114.621 115.700 0.069 0.000 2.511 417 S HA 0.071 4.542 4.470 0.002 0.000 0.214 417 S C 1.458 176.037 174.600 -0.036 0.000 0.997 417 S CA 0.035 58.253 58.200 0.029 0.000 0.908 417 S CB 0.120 63.348 63.200 0.047 0.000 0.803 417 S HN 0.287 nan 8.310 nan 0.000 0.504 418 K N 1.661 122.014 120.400 -0.077 0.000 2.373 418 K HA 0.265 4.586 4.320 0.002 0.000 0.202 418 K C -0.256 176.293 176.600 -0.084 0.000 1.025 418 K CA -0.091 56.184 56.287 -0.021 0.000 1.115 418 K CB 0.638 33.158 32.500 0.034 0.000 0.858 418 K HN 0.087 nan 8.250 nan 0.000 0.525 419 S N 1.402 116.882 115.700 -0.367 0.000 2.558 419 S HA 0.029 4.500 4.470 0.002 0.000 0.293 419 S C 0.101 174.296 174.600 -0.675 0.000 1.292 419 S CA -0.057 57.641 58.200 -0.838 0.000 1.063 419 S CB 0.800 62.887 63.200 -1.854 0.000 0.831 419 S HN 0.188 nan 8.310 nan 0.000 0.499 420 S N 2.159 117.655 115.700 -0.340 0.000 2.584 420 S HA 0.318 4.789 4.470 0.002 0.000 0.280 420 S C 0.351 175.104 174.600 0.255 0.000 1.162 420 S CA -0.810 57.408 58.200 0.030 0.000 0.951 420 S CB 0.473 63.663 63.200 -0.016 0.000 1.108 420 S HN 0.598 nan 8.310 nan 0.000 0.464 421 L N 2.786 124.259 121.223 0.416 0.000 2.156 421 L HA 0.016 4.357 4.340 0.002 0.000 0.208 421 L C 1.655 178.590 176.870 0.108 0.000 1.095 421 L CA 0.954 55.950 54.840 0.259 0.000 0.770 421 L CB -0.306 41.868 42.059 0.192 0.000 0.914 421 L HN 0.644 nan 8.230 nan 0.000 0.439 422 D N 0.364 120.816 120.400 0.086 0.000 2.104 422 D HA -0.185 4.456 4.640 0.002 0.000 0.194 422 D C 2.349 178.632 176.300 -0.029 0.000 0.994 422 D CA 1.275 55.283 54.000 0.013 0.000 0.830 422 D CB -0.182 40.624 40.800 0.011 0.000 0.959 422 D HN 0.257 nan 8.370 nan 0.000 0.452 423 L N 0.431 121.628 121.223 -0.043 0.000 2.093 423 L HA -0.084 4.258 4.340 0.002 0.000 0.208 423 L C 2.464 179.282 176.870 -0.087 0.000 1.085 423 L CA 0.921 55.691 54.840 -0.117 0.000 0.755 423 L CB -0.360 41.550 42.059 -0.248 0.000 0.904 423 L HN -0.016 nan 8.230 nan 0.000 0.435 424 A N -0.116 122.695 122.820 -0.015 0.000 1.930 424 A HA -0.198 4.124 4.320 0.002 0.000 0.217 424 A C 2.179 179.751 177.584 -0.020 0.000 1.175 424 A CA 1.344 53.391 52.037 0.017 0.000 0.627 424 A CB -0.519 18.546 19.000 0.110 0.000 0.815 424 A HN 0.308 nan 8.150 nan 0.000 0.443 425 L N -0.344 120.859 121.223 -0.032 0.000 2.093 425 L HA -0.090 4.251 4.340 0.002 0.000 0.208 425 L C 2.151 178.976 176.870 -0.074 0.000 1.085 425 L CA 1.844 56.635 54.840 -0.081 0.000 0.755 425 L CB -0.424 41.557 42.059 -0.130 0.000 0.904 425 L HN 0.168 nan 8.230 nan 0.000 0.435 426 K N -0.308 120.056 120.400 -0.060 0.000 2.063 426 K HA -0.237 4.084 4.320 0.002 0.000 0.208 426 K C 1.900 178.544 176.600 0.073 0.000 1.048 426 K CA 1.800 58.080 56.287 -0.012 0.000 0.928 426 K CB -0.557 31.912 32.500 -0.051 0.000 0.713 426 K HN 0.430 nan 8.250 nan 0.000 0.442 427 D N 0.418 120.818 120.400 0.000 0.000 2.117 427 D HA -0.088 4.553 4.640 0.002 0.000 0.198 427 D C 1.722 177.988 176.300 -0.058 0.000 0.982 427 D CA 1.425 55.412 54.000 -0.022 0.000 0.828 427 D CB 0.017 40.789 40.800 -0.046 0.000 0.967 427 D HN 0.158 nan 8.370 nan 0.000 0.464 428 A N -0.289 122.505 122.820 -0.044 0.000 1.933 428 A HA -0.124 4.197 4.320 0.002 0.000 0.218 428 A C 2.198 179.845 177.584 0.104 0.000 1.175 428 A CA 1.423 53.459 52.037 -0.003 0.000 0.628 428 A CB -1.240 17.845 19.000 0.141 0.000 0.814 428 A HN 0.459 nan 8.150 nan 0.000 0.444 429 F N 0.901 120.829 119.950 -0.037 0.000 2.095 429 F HA -0.226 4.302 4.527 0.002 0.000 0.298 429 F C 2.346 178.151 175.800 0.009 0.000 1.104 429 F CA 2.125 60.106 58.000 -0.031 0.000 1.232 429 F CB -0.303 38.619 39.000 -0.129 0.000 0.987 429 F HN 0.123 nan 8.300 nan 0.000 0.475 430 R N 0.704 121.101 120.500 -0.171 0.000 2.091 430 R HA -0.095 4.246 4.340 0.002 0.000 0.238 430 R C 1.163 177.340 176.300 -0.206 0.000 1.136 430 R CA 1.188 57.148 56.100 -0.234 0.000 0.959 430 R CB -0.455 29.841 30.300 -0.006 0.000 0.856 430 R HN 0.300 nan 8.270 nan 0.000 0.437 434 H N 0.444 119.453 119.070 -0.101 0.000 2.319 434 H HA -0.150 4.407 4.556 0.002 0.000 0.299 434 H C 1.582 176.903 175.328 -0.011 0.000 1.092 434 H CA 2.277 58.305 56.048 -0.033 0.000 1.302 434 H CB -0.232 29.546 29.762 0.028 0.000 1.373 434 H HN 0.238 nan 8.280 nan 0.000 0.497 435 F N 1.242 121.238 119.950 0.077 0.000 2.095 435 F HA -0.072 4.456 4.527 0.002 0.000 0.298 435 F C 1.292 176.978 175.800 -0.190 0.000 1.104 435 F CA 0.677 58.642 58.000 -0.058 0.000 1.232 435 F CB -0.420 38.527 39.000 -0.089 0.000 0.987 435 F HN -0.012 nan 8.300 nan 0.000 0.475 439 T N -2.847 111.387 114.554 -0.534 0.000 2.954 439 T HA 0.152 4.504 4.350 0.002 0.000 0.252 439 T C 1.022 175.357 174.700 -0.608 0.000 0.983 439 T CA 0.172 61.882 62.100 -0.651 0.000 0.941 439 T CB 0.348 68.592 68.868 -1.039 0.000 1.141 439 T HN -0.118 nan 8.240 nan 0.000 0.500 440 Q N 1.354 120.829 119.800 -0.542 0.000 2.159 440 Q HA 0.336 4.678 4.340 0.002 0.000 0.217 440 Q C 0.148 176.022 176.000 -0.209 0.000 0.818 440 Q CA -0.053 55.500 55.803 -0.416 0.000 1.008 440 Q CB 0.170 28.594 28.738 -0.523 0.000 1.148 440 Q HN 0.620 nan 8.270 nan 0.000 0.491 441 N N 0.574 119.153 118.700 -0.201 0.000 2.735 441 N HA -0.178 4.563 4.740 0.002 0.000 0.248 441 N C -1.337 174.126 175.510 -0.079 0.000 1.083 441 N CA 0.375 53.348 53.050 -0.128 0.000 0.703 441 N CB -1.185 37.243 38.487 -0.098 0.000 1.005 441 N HN 0.270 nan 8.380 nan 0.000 0.550 442 L N 0.041 121.215 121.223 -0.081 0.000 2.331 442 L HA 0.512 4.854 4.340 0.002 0.000 0.275 442 L C 1.383 178.227 176.870 -0.043 0.000 1.022 442 L CA -0.665 54.154 54.840 -0.035 0.000 0.812 442 L CB 1.554 43.613 42.059 0.001 0.000 1.257 442 L HN 0.282 nan 8.230 nan 0.000 0.435 443 T N -2.819 111.722 114.554 -0.022 0.000 2.788 443 T HA 0.049 4.401 4.350 0.002 0.000 0.287 443 T C 0.917 175.611 174.700 -0.010 0.000 1.007 443 T CA -0.392 61.696 62.100 -0.020 0.000 1.005 443 T CB 1.272 70.135 68.868 -0.007 0.000 1.012 443 T HN 0.779 nan 8.240 nan 0.000 0.530 444 E N 0.189 120.386 120.200 -0.005 0.000 2.077 444 E HA -0.215 4.136 4.350 0.002 0.000 0.193 444 E C 1.339 177.962 176.600 0.038 0.000 0.989 444 E CA 1.559 57.968 56.400 0.014 0.000 0.800 444 E CB -0.173 29.543 29.700 0.026 0.000 0.746 444 E HN 0.684 nan 8.360 nan 0.000 0.452 445 D N 0.471 120.891 120.400 0.033 0.000 2.144 445 D HA -0.152 4.490 4.640 0.002 0.000 0.199 445 D C 1.731 178.055 176.300 0.041 0.000 0.984 445 D CA 1.024 55.047 54.000 0.039 0.000 0.834 445 D CB -0.152 40.664 40.800 0.027 0.000 0.955 445 D HN 0.374 nan 8.370 nan 0.000 0.465 446 E N 0.588 120.807 120.200 0.032 0.000 2.072 446 E HA -0.089 4.263 4.350 0.002 0.000 0.191 446 E C 2.121 178.752 176.600 0.052 0.000 0.985 446 E CA 0.921 57.343 56.400 0.036 0.000 0.801 446 E CB -0.017 29.700 29.700 0.029 0.000 0.750 446 E HN 0.181 nan 8.360 nan 0.000 0.452 447 A N 0.956 123.806 122.820 0.049 0.000 1.902 447 A HA -0.140 4.181 4.320 0.002 0.000 0.217 447 A C 2.503 180.142 177.584 0.091 0.000 1.181 447 A CA 1.121 53.194 52.037 0.061 0.000 0.623 447 A CB -0.684 18.325 19.000 0.016 0.000 0.818 447 A HN 0.112 nan 8.150 nan 0.000 0.443 448 V N -0.424 119.553 119.914 0.104 0.000 2.343 448 V HA -0.223 3.898 4.120 0.002 0.000 0.247 448 V C 2.842 179.008 176.094 0.120 0.000 1.051 448 V CA 2.374 64.767 62.300 0.156 0.000 1.036 448 V CB -0.735 31.182 31.823 0.156 0.000 0.654 448 V HN 0.674 nan 8.190 nan 0.000 0.451 449 S N -0.822 114.928 115.700 0.083 0.000 2.348 449 S HA -0.102 4.369 4.470 0.002 0.000 0.221 449 S C 1.103 175.743 174.600 0.068 0.000 1.033 449 S CA 0.957 59.195 58.200 0.063 0.000 1.010 449 S CB -0.369 62.857 63.200 0.043 0.000 0.891 449 S HN 0.299 nan 8.310 nan 0.000 0.442 453 I N -1.447 119.165 120.570 0.070 0.000 4.323 453 I HA 0.619 4.790 4.170 0.002 0.000 0.328 453 I C 1.101 177.233 176.117 0.025 0.000 1.310 453 I CA 0.455 61.779 61.300 0.039 0.000 1.186 453 I CB 0.872 38.886 38.000 0.023 0.000 1.130 453 I HN 0.213 nan 8.210 nan 0.000 0.411 454 G N 1.461 110.279 108.800 0.029 0.000 4.596 454 G HA2 0.485 4.446 3.960 0.002 0.000 0.276 454 G HA3 0.485 4.446 3.960 0.002 0.000 0.276 454 G C -0.418 174.479 174.900 -0.005 0.000 1.013 454 G CA 0.119 45.217 45.100 -0.005 0.000 0.778 454 G HN 0.074 nan 8.290 nan 0.000 0.389 455 V N 0.893 120.817 119.914 0.017 0.000 2.656 455 V HA 0.496 4.617 4.120 0.002 0.000 0.307 455 V C -1.430 174.614 176.094 -0.082 0.000 1.051 455 V CA -0.947 61.307 62.300 -0.076 0.000 0.893 455 V CB 2.314 34.071 31.823 -0.111 0.000 0.999 455 V HN 0.071 nan 8.190 nan 0.000 0.426 456 D N 3.167 123.458 120.400 -0.181 0.000 2.256 456 D HA 0.539 5.180 4.640 0.002 0.000 0.240 456 D C -0.957 175.174 176.300 -0.281 0.000 1.062 456 D CA 0.037 53.978 54.000 -0.097 0.000 0.832 456 D CB 1.706 42.483 40.800 -0.038 0.000 1.135 456 D HN 0.242 nan 8.370 nan 0.000 0.484 457 F N 0.875 120.782 119.950 -0.071 0.000 2.427 457 F HA 0.579 5.107 4.527 0.002 0.000 0.346 457 F C 1.107 176.776 175.800 -0.217 0.000 1.120 457 F CA -0.551 57.356 58.000 -0.154 0.000 1.033 457 F CB 2.050 40.980 39.000 -0.117 0.000 1.126 457 F HN 0.226 nan 8.300 nan 0.000 0.462 458 G N 2.716 111.308 108.800 -0.348 0.000 2.685 458 G HA2 0.720 4.681 3.960 0.002 0.000 0.298 458 G HA3 0.720 4.681 3.960 0.002 0.000 0.298 458 G C -1.319 173.256 174.900 -0.541 0.000 1.277 458 G CA -0.866 43.987 45.100 -0.412 0.000 0.986 458 G HN 0.515 nan 8.290 nan 0.000 0.487 459 I N 1.079 121.532 120.570 -0.194 0.000 2.315 459 I HA 0.186 4.358 4.170 0.002 0.000 0.291 459 I C 1.339 177.521 176.117 0.108 0.000 1.006 459 I CA -0.381 60.868 61.300 -0.084 0.000 1.265 459 I CB 1.851 39.798 38.000 -0.089 0.000 1.387 459 I HN 0.521 nan 8.210 nan 0.000 0.475 460 T N 4.512 119.178 114.554 0.187 0.000 2.735 460 T HA -0.023 4.328 4.350 0.002 0.000 0.256 460 T C 0.170 174.976 174.700 0.177 0.000 1.042 460 T CA 0.775 63.069 62.100 0.323 0.000 1.147 460 T CB -0.025 69.066 68.868 0.371 0.000 0.865 460 T HN 0.697 nan 8.240 nan 0.000 0.421 461 Q N 0.078 119.943 119.800 0.107 0.000 2.527 461 Q HA 0.544 4.886 4.340 0.002 0.000 0.280 461 Q C -1.039 174.863 176.000 -0.163 0.000 0.977 461 Q CA -0.991 54.826 55.803 0.023 0.000 0.837 461 Q CB 1.643 30.465 28.738 0.139 0.000 1.454 461 Q HN 0.096 nan 8.270 nan 0.000 0.387 462 V N -0.981 118.680 119.914 -0.421 0.000 2.841 462 V HA 0.532 4.654 4.120 0.002 0.000 0.363 462 V C 0.211 175.910 176.094 -0.660 0.000 1.330 462 V CA 0.327 61.898 62.300 -1.216 0.000 1.207 462 V CB 0.446 31.312 31.823 -1.595 0.000 1.318 462 V HN 1.082 nan 8.190 nan 0.000 0.603 463 V N -4.724 115.211 119.914 0.036 0.000 3.392 463 V HA 0.513 4.634 4.120 0.002 0.000 0.294 463 V C 0.425 176.839 176.094 0.533 0.000 1.561 463 V CA 0.461 63.025 62.300 0.440 0.000 1.056 463 V CB 0.506 32.594 31.823 0.443 0.000 0.882 463 V HN 0.361 nan 8.190 nan 0.000 0.440 464 D N 1.235 121.936 120.400 0.501 0.000 2.501 464 D HA 0.459 5.100 4.640 0.002 0.000 0.226 464 D C 1.718 178.171 176.300 0.256 0.000 1.198 464 D CA 0.951 55.172 54.000 0.369 0.000 0.830 464 D CB 1.024 41.979 40.800 0.259 0.000 1.014 464 D HN 0.641 nan 8.370 nan 0.000 0.496 465 G N 1.916 110.921 108.800 0.341 0.000 4.754 465 G HA2 -0.335 3.626 3.960 0.002 0.000 0.222 465 G HA3 -0.335 3.626 3.960 0.002 0.000 0.222 465 G C 0.569 175.275 174.900 -0.325 0.000 1.377 465 G CA -0.020 44.950 45.100 -0.217 0.000 0.942 465 G HN 0.380 nan 8.290 nan 0.000 0.671 466 N N 1.813 120.353 118.700 -0.267 0.000 2.439 466 N HA 0.366 5.107 4.740 0.002 0.000 0.243 466 N C 0.004 175.657 175.510 0.238 0.000 1.088 466 N CA -0.503 52.475 53.050 -0.120 0.000 0.940 466 N CB -0.124 38.189 38.487 -0.290 0.000 1.180 466 N HN 0.345 nan 8.380 nan 0.000 0.505 467 W N 1.757 123.123 121.300 0.110 0.000 2.129 467 W HA 0.507 5.170 4.660 0.005 0.000 0.349 467 W C 1.012 177.662 176.519 0.219 0.000 1.279 467 W CA -0.994 56.440 57.345 0.149 0.000 1.306 467 W CB 0.396 29.927 29.460 0.118 0.000 1.140 467 W HN 0.419 nan 8.180 nan 0.000 0.613 468 G N 0.251 109.291 108.800 0.400 0.000 2.617 468 G HA2 0.597 4.558 3.960 0.002 0.000 0.306 468 G HA3 0.597 4.558 3.960 0.002 0.000 0.306 468 G C -2.067 172.921 174.900 0.147 0.000 1.360 468 G CA -0.593 44.691 45.100 0.307 0.000 0.983 468 G HN 0.233 nan 8.290 nan 0.000 0.496 469 V N 3.929 123.871 119.914 0.045 0.000 2.588 469 V HA 0.517 4.638 4.120 0.002 0.000 0.304 469 V C -0.546 175.493 176.094 -0.091 0.000 1.042 469 V CA -0.960 61.310 62.300 -0.051 0.000 0.877 469 V CB 1.661 33.468 31.823 -0.027 0.000 0.996 469 V HN 0.938 nan 8.190 nan 0.000 0.425 470 H N 2.858 121.893 119.070 -0.058 0.000 2.499 470 H HA 0.875 5.432 4.556 0.002 0.000 0.340 470 H C -0.552 174.637 175.328 -0.231 0.000 1.148 470 H CA -1.023 54.903 56.048 -0.204 0.000 1.215 470 H CB 2.194 31.800 29.762 -0.260 0.000 1.529 470 H HN 0.675 nan 8.280 nan 0.000 0.510 471 A N 2.672 125.309 122.820 -0.305 0.000 2.303 471 A HA 0.524 4.846 4.320 0.002 0.000 0.320 471 A C -0.728 176.609 177.584 -0.412 0.000 1.192 471 A CA -0.721 50.941 52.037 -0.625 0.000 0.821 471 A CB 1.027 19.584 19.000 -0.738 0.000 1.188 471 A HN 0.465 nan 8.150 nan 0.000 0.492 472 V N 2.958 122.655 119.914 -0.362 0.000 2.448 472 V HA 0.589 4.711 4.120 0.002 0.000 0.295 472 V C -0.412 175.592 176.094 -0.149 0.000 1.025 472 V CA -0.564 61.619 62.300 -0.195 0.000 0.859 472 V CB 1.356 33.112 31.823 -0.112 0.000 0.988 472 V HN 0.754 nan 8.190 nan 0.000 0.431 473 V N 5.494 125.381 119.914 -0.046 0.000 2.656 473 V HA 0.569 4.691 4.120 0.002 0.000 0.307 473 V C -0.382 175.802 176.094 0.148 0.000 1.051 473 V CA -0.814 61.529 62.300 0.072 0.000 0.893 473 V CB 2.173 34.114 31.823 0.197 0.000 0.999 473 V HN 0.804 nan 8.190 nan 0.000 0.426 474 K N 4.798 125.264 120.400 0.110 0.000 2.322 474 K HA 0.288 4.610 4.320 0.002 0.000 0.283 474 K C 0.906 177.646 176.600 0.233 0.000 1.042 474 K CA -0.122 56.225 56.287 0.100 0.000 0.958 474 K CB 1.208 33.723 32.500 0.025 0.000 0.984 474 K HN 0.626 nan 8.250 nan 0.000 0.473 475 K N 1.133 121.668 120.400 0.225 0.000 2.097 475 K HA -0.128 4.194 4.320 0.002 0.000 0.206 475 K C 1.831 178.613 176.600 0.304 0.000 1.049 475 K CA 1.592 58.088 56.287 0.349 0.000 0.933 475 K CB -0.051 32.536 32.500 0.145 0.000 0.717 475 K HN 0.781 nan 8.250 nan 0.000 0.442 476 G N 1.903 110.785 108.800 0.136 0.000 2.509 476 G HA2 -0.164 3.798 3.960 0.002 0.000 0.218 476 G HA3 -0.164 3.798 3.960 0.002 0.000 0.218 476 G C 1.459 176.379 174.900 0.034 0.000 1.124 476 G CA 0.446 45.594 45.100 0.079 0.000 0.776 476 G HN 0.435 nan 8.290 nan 0.000 0.547 477 I N -3.242 117.297 120.570 -0.050 0.000 2.676 477 I HA 0.290 4.462 4.170 0.002 0.000 0.259 477 I C 0.284 176.258 176.117 -0.237 0.000 1.194 477 I CA -0.141 61.032 61.300 -0.211 0.000 1.473 477 I CB -0.145 37.623 38.000 -0.386 0.000 1.096 477 I HN -0.151 nan 8.210 nan 0.000 0.443 478 F N 2.769 122.751 119.950 0.053 0.000 2.379 478 F HA 0.402 4.931 4.527 0.002 0.000 0.332 478 F C -0.744 175.075 175.800 0.032 0.000 1.096 478 F CA -2.078 55.949 58.000 0.045 0.000 1.105 478 F CB -0.105 38.934 39.000 0.065 0.000 1.189 478 F HN -0.133 nan 8.300 nan 0.000 0.515 479 P HA 0.145 nan 4.420 nan 0.000 0.231 479 P C 0.378 177.741 177.300 0.104 0.000 1.168 479 P CA 0.782 63.955 63.100 0.121 0.000 0.779 479 P CB 0.051 31.801 31.700 0.084 0.000 0.844 480 G N 2.108 110.979 108.800 0.119 0.000 2.856 480 G HA2 -0.236 3.726 3.960 0.002 0.000 0.674 480 G HA3 -0.236 3.726 3.960 0.002 0.000 0.674 480 G C -0.338 174.567 174.900 0.009 0.000 1.519 480 G CA -0.384 44.745 45.100 0.048 0.000 0.940 480 G HN 0.717 nan 8.290 nan 0.000 0.564 481 R N 0.882 121.369 120.500 -0.022 0.000 2.242 481 R HA 0.530 4.872 4.340 0.002 0.000 0.334 481 R C -0.914 175.372 176.300 -0.024 0.000 1.071 481 R CA -0.450 55.625 56.100 -0.042 0.000 0.922 481 R CB 0.802 31.057 30.300 -0.075 0.000 1.023 481 R HN 0.440 nan 8.270 nan 0.000 0.458 482 D N 0.000 120.388 120.400 -0.020 0.000 6.856 482 D HA 0.000 4.641 4.640 0.002 0.000 0.175 482 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 482 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 482 D HN 0.000 nan 8.370 nan 0.000 0.683