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 1nvr_1_A DATA FIRST_RESID 3 DATA SEQUENCE VPFVEDWDLV QTLGEGAYGE VQLAVNRVTE EAVAVKIVDM KXXXXXXXNI DATA SEQUENCE KKEICINKML NHENVVKFYG HRREGNIQYL FLEYCSGGEL FDRIEPDIGM DATA SEQUENCE PEPDAQRFFH QLMAGVVYLH GIGITHRDIK PENLLLDERD NLKISDFGLA DATA SEQUENCE TVFRYNNRER LLNKMCGTLP YVAPELLKRR EFHAEPVDVW SCGIVLTAML DATA SEQUENCE AGELPWDQPS DSCQEYSDWK EKKTYLNPWK KIDSAPLALL HKILVENPSA DATA SEQUENCE RITIPDIKKD RWYNKPLKKG A 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.962 176.094 -0.220 0.000 1.182 3 V CA 0.000 62.211 62.300 -0.148 0.000 1.235 3 V CB 0.000 31.758 31.823 -0.108 0.000 1.184 4 P HA 0.501 nan 4.420 nan 0.000 0.272 4 P C 0.567 177.518 177.300 -0.583 0.000 1.223 4 P CA 0.213 62.928 63.100 -0.641 0.000 0.784 4 P CB 0.386 31.433 31.700 -1.089 0.000 0.923 5 F N -2.374 117.533 119.950 -0.072 0.000 2.619 5 F HA -0.287 4.289 4.527 0.082 0.000 0.425 5 F C 1.680 177.393 175.800 -0.146 0.000 0.575 5 F CA 0.458 58.401 58.000 -0.094 0.000 1.289 5 F CB -2.144 36.801 39.000 -0.091 0.000 1.859 5 F HN 0.168 nan 8.300 nan 0.000 0.280 6 V N -1.902 117.999 119.914 -0.022 0.000 3.078 6 V HA -0.104 4.065 4.120 0.082 0.000 0.265 6 V C 1.304 177.292 176.094 -0.178 0.000 1.122 6 V CA 2.240 64.466 62.300 -0.125 0.000 1.141 6 V CB -0.270 31.485 31.823 -0.114 0.000 0.735 6 V HN 0.551 nan 8.190 nan 0.000 0.498 7 E N 0.202 120.356 120.200 -0.078 0.000 2.476 7 E HA 0.134 4.533 4.350 0.082 0.000 0.196 7 E C -0.383 176.247 176.600 0.049 0.000 1.029 7 E CA -0.199 56.207 56.400 0.010 0.000 0.896 7 E CB 0.274 30.000 29.700 0.043 0.000 1.012 7 E HN 0.661 nan 8.360 nan 0.000 0.475 8 D N 0.043 120.380 120.400 -0.106 0.000 2.198 8 D HA 0.186 4.875 4.640 0.082 0.000 0.245 8 D C -0.781 175.383 176.300 -0.227 0.000 1.079 8 D CA -0.040 53.936 54.000 -0.040 0.000 0.854 8 D CB 0.715 41.500 40.800 -0.025 0.000 1.148 8 D HN -0.029 nan 8.370 nan 0.000 0.456 9 W N 1.179 122.500 121.300 0.035 0.000 2.785 9 W HA 0.263 4.973 4.660 0.084 0.000 0.333 9 W C -0.274 176.251 176.519 0.011 0.000 1.062 9 W CA -0.774 56.597 57.345 0.043 0.000 1.233 9 W CB 1.309 30.838 29.460 0.115 0.000 1.413 9 W HN 0.026 nan 8.180 nan 0.000 0.489 10 D N 2.744 123.249 120.400 0.176 0.000 2.177 10 D HA 0.340 5.030 4.640 0.082 0.000 0.247 10 D C -0.422 175.943 176.300 0.107 0.000 1.063 10 D CA -0.396 53.664 54.000 0.099 0.000 0.867 10 D CB 1.783 42.607 40.800 0.039 0.000 1.168 10 D HN 0.207 nan 8.370 nan 0.000 0.445 11 L N 2.436 123.702 121.223 0.072 0.000 2.295 11 L HA 0.126 4.515 4.340 0.082 0.000 0.288 11 L C 1.492 178.377 176.870 0.024 0.000 1.079 11 L CA -0.509 54.358 54.840 0.044 0.000 0.830 11 L CB 1.041 43.122 42.059 0.037 0.000 1.200 11 L HN 0.296 nan 8.230 nan 0.000 0.438 12 V N 0.211 120.132 119.914 0.012 0.000 3.661 12 V HA 0.250 4.419 4.120 0.082 0.000 0.271 12 V C 0.312 176.407 176.094 0.001 0.000 1.315 12 V CA 0.148 62.451 62.300 0.005 0.000 1.072 12 V CB 0.250 32.076 31.823 0.004 0.000 0.830 12 V HN 0.886 nan 8.190 nan 0.000 0.443 13 Q N -0.161 119.634 119.800 -0.007 0.000 2.438 13 Q HA 0.354 4.743 4.340 0.082 0.000 0.272 13 Q C -1.452 174.550 176.000 0.003 0.000 0.994 13 Q CA -0.392 55.412 55.803 0.001 0.000 0.887 13 Q CB 2.333 31.074 28.738 0.005 0.000 1.432 13 Q HN 0.359 nan 8.270 nan 0.000 0.392 14 T N 4.501 119.063 114.554 0.013 0.000 2.729 14 T HA 0.269 4.669 4.350 0.082 0.000 0.296 14 T C 1.150 175.871 174.700 0.036 0.000 0.928 14 T CA -0.080 62.030 62.100 0.017 0.000 1.045 14 T CB 0.349 69.223 68.868 0.010 0.000 0.902 14 T HN 0.508 nan 8.240 nan 0.000 0.500 15 L N 2.284 123.536 121.223 0.049 0.000 2.162 15 L HA 0.334 4.723 4.340 0.082 0.000 0.205 15 L C 1.392 178.309 176.870 0.078 0.000 1.086 15 L CA 0.202 55.090 54.840 0.079 0.000 0.778 15 L CB 0.011 42.135 42.059 0.108 0.000 0.928 15 L HN 0.725 nan 8.230 nan 0.000 0.446 16 G N -0.213 108.636 108.800 0.082 0.000 2.755 16 G HA2 0.514 4.523 3.960 0.082 0.000 0.297 16 G HA3 0.514 4.523 3.960 0.082 0.000 0.297 16 G C -1.549 173.411 174.900 0.099 0.000 1.441 16 G CA -0.424 44.740 45.100 0.107 0.000 0.964 16 G HN -0.056 nan 8.290 nan 0.000 0.540 17 E N -0.193 120.037 120.200 0.050 0.000 2.275 17 E HA 0.672 5.071 4.350 0.082 0.000 0.270 17 E C -0.318 176.188 176.600 -0.156 0.000 0.882 17 E CA -0.944 55.390 56.400 -0.109 0.000 0.758 17 E CB 2.804 32.448 29.700 -0.093 0.000 1.195 17 E HN 0.933 nan 8.360 nan 0.000 0.419 18 G N 0.352 108.824 108.800 -0.545 0.000 2.576 18 G HA2 0.462 4.471 3.960 0.082 0.000 0.290 18 G HA3 0.462 4.471 3.960 0.082 0.000 0.290 18 G C -1.131 173.467 174.900 -0.503 0.000 1.442 18 G CA -0.471 44.424 45.100 -0.341 0.000 0.792 18 G HN 0.468 nan 8.290 nan 0.000 0.491 19 A N 0.318 123.061 122.820 -0.129 0.000 3.092 19 A HA 0.454 4.824 4.320 0.082 0.000 0.278 19 A C 0.367 177.966 177.584 0.025 0.000 1.956 19 A CA 1.388 53.382 52.037 -0.072 0.000 1.501 19 A CB -1.470 17.531 19.000 0.001 0.000 0.977 19 A HN 1.960 nan 8.150 nan 0.000 0.607 20 Y N -2.682 117.599 120.300 -0.033 0.000 2.951 20 Y HA 0.389 4.989 4.550 0.083 0.000 0.332 20 Y C 0.386 176.261 175.900 -0.041 0.000 0.908 20 Y CA -0.074 58.005 58.100 -0.036 0.000 0.993 20 Y CB -0.579 37.859 38.460 -0.037 0.000 1.417 20 Y HN 1.456 nan 8.280 nan 0.000 0.545 21 G N 1.425 109.822 108.800 -0.671 0.000 2.225 21 G HA2 0.307 4.316 3.960 0.082 0.000 0.203 21 G HA3 0.307 4.316 3.960 0.082 0.000 0.203 21 G C -1.320 173.235 174.900 -0.574 0.000 1.335 21 G CA -0.141 44.711 45.100 -0.413 0.000 1.183 21 G HN 0.902 nan 8.290 nan 0.000 0.488 22 E N -1.794 118.283 120.200 -0.204 0.000 2.423 22 E HA 0.612 5.011 4.350 0.082 0.000 0.280 22 E C -1.900 174.737 176.600 0.061 0.000 1.030 22 E CA -0.951 55.396 56.400 -0.089 0.000 0.812 22 E CB 2.057 31.695 29.700 -0.103 0.000 1.313 22 E HN 0.930 nan 8.360 nan 0.000 0.456 23 V N 1.956 121.923 119.914 0.088 0.000 2.444 23 V HA 0.362 4.531 4.120 0.082 0.000 0.294 23 V C -0.570 175.546 176.094 0.036 0.000 1.022 23 V CA -0.750 61.595 62.300 0.075 0.000 0.850 23 V CB 1.435 33.325 31.823 0.111 0.000 0.992 23 V HN 0.562 nan 8.190 nan 0.000 0.426 24 Q N 2.738 122.539 119.800 0.002 0.000 2.348 24 Q HA 0.554 4.944 4.340 0.082 0.000 0.271 24 Q C -0.908 175.058 176.000 -0.056 0.000 1.067 24 Q CA -1.000 54.793 55.803 -0.016 0.000 0.839 24 Q CB 3.079 31.809 28.738 -0.014 0.000 1.354 24 Q HN 0.649 nan 8.270 nan 0.000 0.447 25 L N 1.434 122.605 121.223 -0.087 0.000 2.281 25 L HA 0.556 4.945 4.340 0.082 0.000 0.285 25 L C -0.960 175.848 176.870 -0.104 0.000 1.074 25 L CA 0.068 54.785 54.840 -0.205 0.000 0.817 25 L CB 0.640 42.522 42.059 -0.295 0.000 1.168 25 L HN 0.652 nan 8.230 nan 0.000 0.434 26 A N 5.178 127.961 122.820 -0.061 0.000 2.330 26 A HA 0.794 5.164 4.320 0.082 0.000 0.327 26 A C -1.140 176.601 177.584 0.263 0.000 1.155 26 A CA -0.578 51.525 52.037 0.111 0.000 0.803 26 A CB 1.437 20.500 19.000 0.105 0.000 1.208 26 A HN 0.549 nan 8.150 nan 0.000 0.477 27 V N 3.342 123.425 119.914 0.281 0.000 2.487 27 V HA 0.266 4.436 4.120 0.082 0.000 0.298 27 V C 0.201 176.360 176.094 0.109 0.000 1.028 27 V CA -1.052 61.374 62.300 0.211 0.000 0.860 27 V CB 1.727 33.593 31.823 0.071 0.000 0.991 27 V HN 0.970 nan 8.190 nan 0.000 0.427 28 N N 3.641 122.245 118.700 -0.159 0.000 2.468 28 N HA 0.049 4.838 4.740 0.082 0.000 0.265 28 N C 1.304 176.594 175.510 -0.366 0.000 1.199 28 N CA -0.010 52.606 53.050 -0.724 0.000 0.928 28 N CB 0.933 38.787 38.487 -1.056 0.000 1.059 28 N HN 0.724 nan 8.380 nan 0.000 0.467 29 R N 3.094 123.389 120.500 -0.342 0.000 2.127 29 R HA -0.102 4.287 4.340 0.082 0.000 0.238 29 R C 1.022 177.231 176.300 -0.150 0.000 1.134 29 R CA 1.521 57.505 56.100 -0.192 0.000 0.975 29 R CB 0.203 30.400 30.300 -0.171 0.000 0.865 29 R HN 0.496 nan 8.270 nan 0.000 0.447 30 V N -0.626 119.183 119.914 -0.175 0.000 2.521 30 V HA -0.086 4.083 4.120 0.082 0.000 0.239 30 V C 2.220 178.247 176.094 -0.112 0.000 1.053 30 V CA 1.740 63.979 62.300 -0.101 0.000 1.073 30 V CB 0.382 32.163 31.823 -0.070 0.000 0.746 30 V HN 0.607 nan 8.190 nan 0.000 0.476 31 T N -2.903 111.551 114.554 -0.166 0.000 3.067 31 T HA 0.035 4.434 4.350 0.082 0.000 0.257 31 T C 0.847 175.495 174.700 -0.087 0.000 1.105 31 T CA 0.802 62.831 62.100 -0.119 0.000 1.104 31 T CB -0.084 68.706 68.868 -0.129 0.000 0.925 31 T HN 0.578 nan 8.240 nan 0.000 0.498 32 E N 0.493 120.627 120.200 -0.109 0.000 3.286 32 E HA -0.194 4.206 4.350 0.082 0.000 0.292 32 E C 0.017 176.621 176.600 0.006 0.000 0.928 32 E CA 0.649 57.020 56.400 -0.049 0.000 0.982 32 E CB -1.613 28.076 29.700 -0.019 0.000 1.500 32 E HN 0.871 nan 8.360 nan 0.000 0.441 33 E N 0.608 120.805 120.200 -0.006 0.000 2.413 33 E HA 0.310 4.709 4.350 0.082 0.000 0.263 33 E C -0.390 176.362 176.600 0.254 0.000 1.015 33 E CA 0.489 56.958 56.400 0.116 0.000 0.916 33 E CB 0.624 30.404 29.700 0.133 0.000 0.947 33 E HN 0.257 nan 8.360 nan 0.000 0.440 34 A N 4.009 126.988 122.820 0.265 0.000 2.304 34 A HA 0.551 4.920 4.320 0.082 0.000 0.323 34 A C -0.639 177.116 177.584 0.285 0.000 1.195 34 A CA -0.544 51.637 52.037 0.240 0.000 0.826 34 A CB 1.000 20.099 19.000 0.166 0.000 1.184 34 A HN 0.521 nan 8.150 nan 0.000 0.496 35 V N -1.010 119.022 119.914 0.196 0.000 3.078 35 V HA 0.955 5.124 4.120 0.082 0.000 0.311 35 V C 0.021 176.134 176.094 0.033 0.000 1.138 35 V CA -0.570 61.844 62.300 0.190 0.000 1.007 35 V CB 1.295 33.188 31.823 0.116 0.000 1.045 35 V HN 1.686 nan 8.190 nan 0.000 0.432 36 A N 1.839 124.720 122.820 0.101 0.000 2.306 36 A HA 0.851 5.220 4.320 0.082 0.000 0.314 36 A C -0.507 177.037 177.584 -0.067 0.000 1.164 36 A CA -0.640 51.413 52.037 0.026 0.000 0.822 36 A CB 1.303 20.387 19.000 0.140 0.000 1.130 36 A HN 1.442 nan 8.150 nan 0.000 0.496 37 V N 3.032 122.866 119.914 -0.134 0.000 2.407 37 V HA 0.309 4.478 4.120 0.082 0.000 0.291 37 V C 0.109 176.140 176.094 -0.104 0.000 1.018 37 V CA -0.657 61.487 62.300 -0.260 0.000 0.842 37 V CB 1.493 33.054 31.823 -0.438 0.000 0.996 37 V HN 0.943 nan 8.190 nan 0.000 0.426 38 K N 5.576 125.945 120.400 -0.052 0.000 2.258 38 K HA 0.615 4.984 4.320 0.082 0.000 0.284 38 K C -0.990 175.592 176.600 -0.030 0.000 1.051 38 K CA -0.377 55.918 56.287 0.013 0.000 0.923 38 K CB 0.714 33.250 32.500 0.059 0.000 1.046 38 K HN 0.640 nan 8.250 nan 0.000 0.474 39 I N 5.576 126.119 120.570 -0.045 0.000 2.389 39 I HA 0.241 4.460 4.170 0.082 0.000 0.288 39 I C -0.620 175.421 176.117 -0.127 0.000 0.999 39 I CA -1.205 59.998 61.300 -0.163 0.000 1.129 39 I CB 1.717 39.622 38.000 -0.158 0.000 1.288 39 I HN 0.330 nan 8.210 nan 0.000 0.444 40 V N 1.439 121.257 119.914 -0.160 0.000 2.531 40 V HA 0.541 4.711 4.120 0.082 0.000 0.301 40 V C -0.970 175.055 176.094 -0.116 0.000 1.034 40 V CA -0.648 61.597 62.300 -0.092 0.000 0.865 40 V CB 1.804 33.611 31.823 -0.028 0.000 0.995 40 V HN 0.565 nan 8.190 nan 0.000 0.424 41 D N 5.545 125.892 120.400 -0.090 0.000 2.352 41 D HA 0.383 5.073 4.640 0.082 0.000 0.245 41 D C 0.903 177.175 176.300 -0.047 0.000 1.224 41 D CA 0.063 54.018 54.000 -0.074 0.000 0.879 41 D CB 1.478 42.240 40.800 -0.063 0.000 1.057 41 D HN 0.635 nan 8.370 nan 0.000 0.491 42 M N 1.215 120.792 119.600 -0.039 0.000 2.763 42 M HA -0.075 4.454 4.480 0.082 0.000 0.244 42 M C 0.499 176.790 176.300 -0.016 0.000 1.065 42 M CA 0.923 56.210 55.300 -0.022 0.000 1.070 42 M CB -0.235 32.358 32.600 -0.012 0.000 1.494 42 M HN 0.141 nan 8.290 nan 0.000 0.546 52 I N 2.735 123.275 120.570 -0.050 0.000 2.179 52 I HA -0.192 4.027 4.170 0.082 0.000 0.242 52 I C 2.288 178.345 176.117 -0.100 0.000 1.088 52 I CA 1.675 62.935 61.300 -0.066 0.000 1.357 52 I CB -0.807 37.164 38.000 -0.048 0.000 1.051 52 I HN 0.265 nan 8.210 nan 0.000 0.409 53 K N 1.097 121.448 120.400 -0.082 0.000 2.103 53 K HA -0.243 4.127 4.320 0.082 0.000 0.207 53 K C 2.215 178.751 176.600 -0.107 0.000 1.048 53 K CA 1.630 57.861 56.287 -0.093 0.000 0.930 53 K CB -0.001 32.466 32.500 -0.056 0.000 0.716 53 K HN 0.137 nan 8.250 nan 0.000 0.444 54 K N 0.738 121.085 120.400 -0.089 0.000 2.031 54 K HA -0.189 4.181 4.320 0.082 0.000 0.205 54 K C 2.029 178.563 176.600 -0.110 0.000 1.049 54 K CA 1.655 57.890 56.287 -0.086 0.000 0.939 54 K CB -0.034 32.428 32.500 -0.064 0.000 0.717 54 K HN 0.183 nan 8.250 nan 0.000 0.438 55 E N 0.610 120.741 120.200 -0.115 0.000 2.085 55 E HA -0.201 4.199 4.350 0.082 0.000 0.194 55 E C 1.979 178.421 176.600 -0.263 0.000 0.994 55 E CA 1.374 57.693 56.400 -0.134 0.000 0.801 55 E CB -0.059 29.576 29.700 -0.107 0.000 0.743 55 E HN 0.362 nan 8.360 nan 0.000 0.453 56 I N 0.522 120.907 120.570 -0.308 0.000 2.179 56 I HA -0.325 3.894 4.170 0.082 0.000 0.242 56 I C 2.829 178.714 176.117 -0.386 0.000 1.088 56 I CA 0.823 61.828 61.300 -0.492 0.000 1.357 56 I CB -0.375 37.367 38.000 -0.430 0.000 1.051 56 I HN 0.405 nan 8.210 nan 0.000 0.409 57 C N 1.347 120.516 119.300 -0.220 0.000 2.413 57 C HA -0.185 4.325 4.460 0.082 0.000 0.276 57 C C 2.734 177.637 174.990 -0.145 0.000 1.236 57 C CA 0.997 59.935 59.018 -0.134 0.000 1.735 57 C CB -0.880 26.806 27.740 -0.089 0.000 2.031 57 C HN 0.411 nan 8.230 nan 0.000 0.474 58 I N 0.970 121.439 120.570 -0.169 0.000 2.252 58 I HA -0.149 4.070 4.170 0.082 0.000 0.245 58 I C 2.344 178.292 176.117 -0.282 0.000 1.102 58 I CA 1.418 62.616 61.300 -0.170 0.000 1.385 58 I CB -0.714 37.219 38.000 -0.111 0.000 1.064 58 I HN 0.471 nan 8.210 nan 0.000 0.414 59 N N 1.322 119.782 118.700 -0.400 0.000 2.223 59 N HA -0.200 4.590 4.740 0.082 0.000 0.185 59 N C 2.016 177.377 175.510 -0.247 0.000 1.016 59 N CA 1.841 54.601 53.050 -0.484 0.000 0.863 59 N CB -0.128 37.868 38.487 -0.820 0.000 0.983 59 N HN 0.401 nan 8.380 nan 0.000 0.429 60 K N 1.098 121.394 120.400 -0.174 0.000 2.283 60 K HA 0.006 4.375 4.320 0.082 0.000 0.202 60 K C 1.857 178.497 176.600 0.067 0.000 1.048 60 K CA 1.006 57.351 56.287 0.096 0.000 0.948 60 K CB -0.629 31.939 32.500 0.112 0.000 0.742 60 K HN 0.262 nan 8.250 nan 0.000 0.458 61 M N 0.384 119.980 119.600 -0.006 0.000 2.558 61 M HA 0.221 4.750 4.480 0.082 0.000 0.255 61 M C 0.008 176.354 176.300 0.077 0.000 1.113 61 M CA 0.242 55.558 55.300 0.027 0.000 1.097 61 M CB -0.022 32.572 32.600 -0.010 0.000 1.426 61 M HN 0.097 nan 8.290 nan 0.000 0.488 62 L N 1.353 122.595 121.223 0.032 0.000 2.278 62 L HA 0.273 4.663 4.340 0.082 0.000 0.287 62 L C 0.005 176.933 176.870 0.097 0.000 1.072 62 L CA 0.041 54.942 54.840 0.101 0.000 0.819 62 L CB -0.056 41.950 42.059 -0.089 0.000 1.176 62 L HN 0.228 nan 8.230 nan 0.000 0.435 63 N N 3.241 122.007 118.700 0.109 0.000 2.690 63 N HA 0.220 5.010 4.740 0.082 0.000 0.255 63 N C -1.422 173.920 175.510 -0.280 0.000 1.195 63 N CA -0.366 52.669 53.050 -0.025 0.000 0.790 63 N CB 0.643 39.166 38.487 0.060 0.000 1.216 63 N HN 0.647 nan 8.380 nan 0.000 0.528 64 H N 1.493 120.308 119.070 -0.426 0.000 3.079 64 H HA 0.040 4.645 4.556 0.083 0.000 0.356 64 H C 0.209 175.396 175.328 -0.234 0.000 1.221 64 H CA -0.281 55.446 56.048 -0.536 0.000 1.185 64 H CB 1.686 30.770 29.762 -1.130 0.000 1.882 64 H HN 0.592 nan 8.280 nan 0.000 0.543 65 E N 1.813 121.618 120.200 -0.657 0.000 2.333 65 E HA -0.128 4.271 4.350 0.082 0.000 0.198 65 E C -0.107 176.463 176.600 -0.050 0.000 1.007 65 E CA 0.967 57.194 56.400 -0.288 0.000 0.845 65 E CB 0.187 29.710 29.700 -0.295 0.000 0.766 65 E HN 0.307 nan 8.360 nan 0.000 0.507 66 N N 0.805 119.620 118.700 0.190 0.000 2.275 66 N HA 0.157 4.946 4.740 0.082 0.000 0.236 66 N C -1.204 174.429 175.510 0.205 0.000 1.154 66 N CA 0.044 53.227 53.050 0.221 0.000 0.866 66 N CB 1.773 40.416 38.487 0.260 0.000 1.093 66 N HN -0.043 nan 8.380 nan 0.000 0.515 67 V N 0.919 120.947 119.914 0.189 0.000 2.686 67 V HA 0.281 4.450 4.120 0.082 0.000 0.306 67 V C 0.365 176.545 176.094 0.144 0.000 1.065 67 V CA -0.926 61.499 62.300 0.209 0.000 0.894 67 V CB 2.761 34.727 31.823 0.239 0.000 1.004 67 V HN -0.203 nan 8.190 nan 0.000 0.424 68 V N 3.951 123.971 119.914 0.178 0.000 2.557 68 V HA 0.048 4.217 4.120 0.082 0.000 0.301 68 V C 0.517 176.636 176.094 0.042 0.000 1.026 68 V CA 0.199 62.563 62.300 0.106 0.000 1.137 68 V CB 0.666 32.574 31.823 0.140 0.000 0.917 68 V HN 0.871 nan 8.190 nan 0.000 0.484 69 K N 4.995 125.365 120.400 -0.051 0.000 2.218 69 K HA 0.291 4.661 4.320 0.082 0.000 0.276 69 K C -0.898 175.542 176.600 -0.267 0.000 1.022 69 K CA -0.244 55.965 56.287 -0.131 0.000 0.946 69 K CB 0.621 33.034 32.500 -0.145 0.000 1.000 69 K HN 0.406 nan 8.250 nan 0.000 0.468 70 F N 5.124 124.897 119.950 -0.294 0.000 2.404 70 F HA 0.280 4.857 4.527 0.083 0.000 0.354 70 F C -0.337 175.375 175.800 -0.145 0.000 1.122 70 F CA -0.563 57.303 58.000 -0.223 0.000 1.080 70 F CB 0.586 39.538 39.000 -0.079 0.000 1.131 70 F HN 0.700 nan 8.300 nan 0.000 0.471 71 Y N 3.779 123.819 120.300 -0.434 0.000 2.476 71 Y HA 0.433 5.033 4.550 0.084 0.000 0.283 71 Y C 1.483 177.014 175.900 -0.616 0.000 1.109 71 Y CA 0.118 57.989 58.100 -0.382 0.000 1.246 71 Y CB 0.365 38.704 38.460 -0.201 0.000 1.068 71 Y HN 0.748 nan 8.280 nan 0.000 0.552 72 G N -0.555 107.615 108.800 -1.051 0.000 2.356 72 G HA2 0.229 4.238 3.960 0.082 0.000 0.300 72 G HA3 0.229 4.238 3.960 0.082 0.000 0.300 72 G C -1.941 172.832 174.900 -0.211 0.000 1.331 72 G CA -0.712 43.988 45.100 -0.667 0.000 0.905 72 G HN 0.256 nan 8.290 nan 0.000 0.587 73 H N -0.639 118.476 119.070 0.074 0.000 2.977 73 H HA 0.895 5.501 4.556 0.083 0.000 0.350 73 H C -0.904 174.578 175.328 0.257 0.000 1.238 73 H CA -0.876 55.365 56.048 0.322 0.000 1.124 73 H CB 2.210 32.234 29.762 0.438 0.000 1.866 73 H HN 0.957 nan 8.280 nan 0.000 0.550 74 R N 1.139 121.788 120.500 0.249 0.000 2.604 74 R HA 0.433 4.822 4.340 0.082 0.000 0.270 74 R C -1.372 175.132 176.300 0.341 0.000 1.052 74 R CA -0.783 55.410 56.100 0.154 0.000 0.902 74 R CB 2.424 32.836 30.300 0.186 0.000 1.233 74 R HN 1.039 nan 8.270 nan 0.000 0.455 75 R N 1.653 122.301 120.500 0.246 0.000 2.854 75 R HA 0.496 4.885 4.340 0.082 0.000 0.271 75 R C -1.295 175.137 176.300 0.219 0.000 0.994 75 R CA -0.921 55.339 56.100 0.265 0.000 0.945 75 R CB 2.225 32.645 30.300 0.199 0.000 1.194 75 R HN 0.590 nan 8.270 nan 0.000 0.476 76 E N 1.529 121.864 120.200 0.225 0.000 2.580 76 E HA 0.266 4.665 4.350 0.082 0.000 0.248 76 E C -0.143 176.530 176.600 0.122 0.000 1.018 76 E CA -0.184 56.320 56.400 0.174 0.000 0.775 76 E CB 1.627 31.461 29.700 0.223 0.000 1.378 76 E HN 1.012 nan 8.360 nan 0.000 0.401 77 G N 3.967 112.820 108.800 0.088 0.000 2.595 77 G HA2 -0.384 3.625 3.960 0.082 0.000 0.297 77 G HA3 -0.384 3.625 3.960 0.082 0.000 0.297 77 G C 0.598 175.527 174.900 0.047 0.000 1.181 77 G CA 0.352 45.488 45.100 0.060 0.000 0.963 77 G HN 0.539 nan 8.290 nan 0.000 0.541 78 N N 1.092 119.810 118.700 0.030 0.000 2.280 78 N HA 0.191 4.980 4.740 0.082 0.000 0.192 78 N C 0.662 176.159 175.510 -0.022 0.000 1.109 78 N CA 0.555 53.609 53.050 0.007 0.000 0.855 78 N CB 1.014 39.502 38.487 0.001 0.000 0.974 78 N HN 0.551 nan 8.380 nan 0.000 0.482 79 I N 1.440 121.989 120.570 -0.034 0.000 2.377 79 I HA 0.162 4.381 4.170 0.082 0.000 0.293 79 I C -0.027 175.978 176.117 -0.186 0.000 0.987 79 I CA -0.598 60.608 61.300 -0.157 0.000 1.185 79 I CB 1.543 39.402 38.000 -0.235 0.000 1.341 79 I HN -0.267 nan 8.210 nan 0.000 0.455 80 Q N 5.352 125.015 119.800 -0.229 0.000 2.282 80 Q HA 0.426 4.815 4.340 0.082 0.000 0.260 80 Q C -1.592 174.251 176.000 -0.261 0.000 0.964 80 Q CA -0.628 55.123 55.803 -0.087 0.000 0.880 80 Q CB 2.520 31.268 28.738 0.017 0.000 1.286 80 Q HN 0.450 nan 8.270 nan 0.000 0.445 81 Y N 2.146 122.518 120.300 0.121 0.000 2.345 81 Y HA 0.381 4.981 4.550 0.083 0.000 0.331 81 Y C -0.146 175.809 175.900 0.091 0.000 0.959 81 Y CA -0.483 57.624 58.100 0.011 0.000 1.204 81 Y CB 1.073 39.503 38.460 -0.049 0.000 1.135 81 Y HN 0.320 nan 8.280 nan 0.000 0.477 82 L N 4.618 125.934 121.223 0.156 0.000 2.272 82 L HA 0.458 4.847 4.340 0.082 0.000 0.289 82 L C -0.943 175.980 176.870 0.087 0.000 1.032 82 L CA -0.573 54.461 54.840 0.322 0.000 0.810 82 L CB 0.680 42.953 42.059 0.356 0.000 1.205 82 L HN 0.461 nan 8.230 nan 0.000 0.422 83 F N 4.377 124.361 119.950 0.057 0.000 2.411 83 F HA 0.543 5.120 4.527 0.083 0.000 0.355 83 F C 0.100 175.878 175.800 -0.036 0.000 1.117 83 F CA -0.219 57.758 58.000 -0.037 0.000 1.139 83 F CB 0.933 39.851 39.000 -0.136 0.000 1.120 83 F HN 0.225 nan 8.300 nan 0.000 0.493 84 L N 1.864 123.157 121.223 0.116 0.000 2.371 84 L HA 0.398 4.787 4.340 0.082 0.000 0.262 84 L C -0.071 176.780 176.870 -0.031 0.000 1.006 84 L CA -1.155 53.654 54.840 -0.052 0.000 0.818 84 L CB 2.033 44.138 42.059 0.077 0.000 1.354 84 L HN 0.495 nan 8.230 nan 0.000 0.415 85 E N 1.170 121.225 120.200 -0.241 0.000 2.465 85 E HA -0.099 4.300 4.350 0.082 0.000 0.260 85 E C -1.496 175.239 176.600 0.225 0.000 0.980 85 E CA -0.105 56.342 56.400 0.079 0.000 0.927 85 E CB 0.554 30.255 29.700 0.002 0.000 0.934 85 E HN 0.392 nan 8.360 nan 0.000 0.459 86 Y N 4.843 125.238 120.300 0.157 0.000 2.316 86 Y HA 0.262 4.861 4.550 0.081 0.000 0.331 86 Y C -0.874 175.084 175.900 0.097 0.000 1.083 86 Y CA -1.515 56.656 58.100 0.118 0.000 1.206 86 Y CB 0.761 39.301 38.460 0.134 0.000 1.195 86 Y HN 0.493 nan 8.280 nan 0.000 0.497 87 C N 6.119 125.235 119.300 -0.306 0.000 2.242 87 C HA 0.193 4.703 4.460 0.082 0.000 0.317 87 C C 1.521 176.101 174.990 -0.684 0.000 1.087 87 C CA -0.051 58.742 59.018 -0.374 0.000 1.535 87 C CB -1.166 26.502 27.740 -0.120 0.000 1.893 87 C HN 0.977 nan 8.230 nan 0.000 0.426 88 S N 1.509 116.674 115.700 -0.892 0.000 2.474 88 S HA -0.072 4.447 4.470 0.082 0.000 0.235 88 S C 1.716 176.187 174.600 -0.214 0.000 0.997 88 S CA 1.336 59.137 58.200 -0.664 0.000 0.949 88 S CB -0.203 62.777 63.200 -0.367 0.000 0.766 88 S HN 0.875 nan 8.310 nan 0.000 0.517 89 G N 0.723 109.428 108.800 -0.159 0.000 2.744 89 G HA2 0.440 4.450 3.960 0.082 0.000 0.211 89 G HA3 0.440 4.450 3.960 0.082 0.000 0.211 89 G C 0.949 175.826 174.900 -0.038 0.000 1.143 89 G CA 0.126 45.190 45.100 -0.059 0.000 0.788 89 G HN 1.186 nan 8.290 nan 0.000 0.534 90 G N -0.019 108.751 108.800 -0.050 0.000 2.642 90 G HA2 -0.218 3.791 3.960 0.082 0.000 0.231 90 G HA3 -0.218 3.791 3.960 0.082 0.000 0.231 90 G C -0.293 174.594 174.900 -0.020 0.000 1.338 90 G CA -0.266 44.830 45.100 -0.007 0.000 0.883 90 G HN 0.484 nan 8.290 nan 0.000 0.570 91 E N -0.116 120.087 120.200 0.005 0.000 2.354 91 E HA 0.342 4.741 4.350 0.082 0.000 0.269 91 E C 1.434 178.017 176.600 -0.027 0.000 1.036 91 E CA -0.321 56.080 56.400 0.000 0.000 0.876 91 E CB 1.445 31.180 29.700 0.059 0.000 1.009 91 E HN 0.561 nan 8.360 nan 0.000 0.416 92 L N 4.068 125.232 121.223 -0.099 0.000 2.131 92 L HA -0.159 4.230 4.340 0.082 0.000 0.210 92 L C 1.718 178.531 176.870 -0.094 0.000 1.092 92 L CA 1.559 56.270 54.840 -0.216 0.000 0.759 92 L CB -0.494 41.382 42.059 -0.306 0.000 0.903 92 L HN 0.694 nan 8.230 nan 0.000 0.435 93 F N 0.682 120.555 119.950 -0.128 0.000 2.154 93 F HA -0.281 4.288 4.527 0.070 0.000 0.301 93 F C 1.970 177.734 175.800 -0.059 0.000 1.087 93 F CA 2.101 60.052 58.000 -0.081 0.000 1.274 93 F CB -0.312 38.649 39.000 -0.065 0.000 1.009 93 F HN 0.237 nan 8.300 nan 0.000 0.485 94 D N -0.177 120.276 120.400 0.088 0.000 2.378 94 D HA -0.054 4.636 4.640 0.082 0.000 0.227 94 D C 1.715 177.977 176.300 -0.065 0.000 1.012 94 D CA 0.426 54.435 54.000 0.016 0.000 0.905 94 D CB -0.142 40.713 40.800 0.091 0.000 0.895 94 D HN 0.317 nan 8.370 nan 0.000 0.532 95 R N 0.049 120.494 120.500 -0.091 0.000 2.334 95 R HA 0.256 4.645 4.340 0.082 0.000 0.216 95 R C 0.607 176.856 176.300 -0.084 0.000 0.905 95 R CA -0.199 55.871 56.100 -0.050 0.000 1.064 95 R CB 0.529 30.829 30.300 -0.001 0.000 1.046 95 R HN 0.208 nan 8.270 nan 0.000 0.508 96 I N 2.119 122.573 120.570 -0.194 0.000 2.312 96 I HA 0.091 4.311 4.170 0.082 0.000 0.291 96 I C 0.310 176.288 176.117 -0.233 0.000 1.031 96 I CA -0.772 60.396 61.300 -0.220 0.000 1.293 96 I CB 1.146 38.952 38.000 -0.322 0.000 1.403 96 I HN -0.189 nan 8.210 nan 0.000 0.484 97 E N 9.641 129.751 120.200 -0.150 0.000 2.223 97 E HA 0.260 4.659 4.350 0.082 0.000 0.282 97 E C -2.414 174.099 176.600 -0.144 0.000 1.046 97 E CA -2.019 54.304 56.400 -0.128 0.000 0.857 97 E CB 0.730 30.381 29.700 -0.082 0.000 1.055 97 E HN 0.191 nan 8.360 nan 0.000 0.409 98 P HA -0.038 nan 4.420 nan 0.000 0.261 98 P C -0.665 176.571 177.300 -0.106 0.000 1.183 98 P CA 0.605 63.628 63.100 -0.129 0.000 0.761 98 P CB 0.386 32.031 31.700 -0.092 0.000 0.785 99 D N 1.462 121.790 120.400 -0.120 0.000 2.978 99 D HA -0.183 4.506 4.640 0.082 0.000 0.205 99 D C 0.765 177.000 176.300 -0.108 0.000 1.093 99 D CA 1.006 54.937 54.000 -0.115 0.000 1.006 99 D CB -0.662 40.085 40.800 -0.088 0.000 1.116 99 D HN 0.322 nan 8.370 nan 0.000 0.419 100 I N -1.444 119.062 120.570 -0.107 0.000 3.673 100 I HA 0.259 4.479 4.170 0.082 0.000 0.281 100 I C 1.983 178.041 176.117 -0.098 0.000 1.182 100 I CA 1.666 62.911 61.300 -0.091 0.000 1.391 100 I CB -0.088 37.869 38.000 -0.070 0.000 1.383 100 I HN 0.281 nan 8.210 nan 0.000 0.456 101 G N 2.817 111.552 108.800 -0.108 0.000 2.601 101 G HA2 -0.175 3.834 3.960 0.082 0.000 0.224 101 G HA3 -0.175 3.834 3.960 0.082 0.000 0.224 101 G C -0.191 174.672 174.900 -0.062 0.000 1.171 101 G CA 0.165 45.205 45.100 -0.101 0.000 1.009 101 G HN 0.403 nan 8.290 nan 0.000 0.589 102 M N -1.878 117.704 119.600 -0.030 0.000 2.813 102 M HA 0.708 5.237 4.480 0.082 0.000 0.270 102 M C -3.203 173.102 176.300 0.009 0.000 1.267 102 M CA -1.729 53.573 55.300 0.004 0.000 0.822 102 M CB 1.383 34.016 32.600 0.055 0.000 1.671 102 M HN 0.356 nan 8.290 nan 0.000 0.468 103 P HA 0.089 nan 4.420 nan 0.000 0.265 103 P C -0.070 177.245 177.300 0.026 0.000 1.193 103 P CA 0.250 63.354 63.100 0.007 0.000 0.765 103 P CB 0.597 32.292 31.700 -0.007 0.000 0.823 104 E N 4.637 124.866 120.200 0.047 0.000 2.130 104 E HA -0.206 4.193 4.350 0.082 0.000 0.196 104 E C -0.820 175.847 176.600 0.111 0.000 0.998 104 E CA 1.638 58.110 56.400 0.120 0.000 0.806 104 E CB -0.936 28.862 29.700 0.162 0.000 0.738 104 E HN 0.426 nan 8.360 nan 0.000 0.459 105 P HA -0.116 nan 4.420 nan 0.000 0.217 105 P C 0.610 177.821 177.300 -0.148 0.000 1.150 105 P CA 1.223 64.278 63.100 -0.076 0.000 0.832 105 P CB 0.038 31.691 31.700 -0.078 0.000 0.787 106 D N -0.479 119.839 120.400 -0.137 0.000 2.117 106 D HA -0.110 4.579 4.640 0.082 0.000 0.198 106 D C 2.008 178.157 176.300 -0.251 0.000 0.982 106 D CA 1.533 55.362 54.000 -0.285 0.000 0.828 106 D CB -0.525 40.165 40.800 -0.184 0.000 0.967 106 D HN 0.047 nan 8.370 nan 0.000 0.464 107 A N 1.048 123.884 122.820 0.026 0.000 1.902 107 A HA -0.235 4.135 4.320 0.082 0.000 0.217 107 A C 2.149 179.846 177.584 0.188 0.000 1.181 107 A CA 1.612 53.772 52.037 0.206 0.000 0.623 107 A CB -0.695 18.424 19.000 0.198 0.000 0.818 107 A HN 0.205 nan 8.150 nan 0.000 0.443 108 Q N -0.533 119.293 119.800 0.043 0.000 2.084 108 Q HA -0.236 4.153 4.340 0.082 0.000 0.202 108 Q C 2.371 178.037 176.000 -0.556 0.000 0.978 108 Q CA 1.843 57.436 55.803 -0.350 0.000 0.844 108 Q CB -0.160 28.112 28.738 -0.777 0.000 0.898 108 Q HN 0.716 nan 8.270 nan 0.000 0.426 109 R N -0.549 119.702 120.500 -0.414 0.000 2.073 109 R HA -0.129 4.260 4.340 0.082 0.000 0.234 109 R C 2.120 178.351 176.300 -0.114 0.000 1.134 109 R CA 1.598 57.503 56.100 -0.325 0.000 0.952 109 R CB -0.432 29.656 30.300 -0.354 0.000 0.850 109 R HN 0.276 nan 8.270 nan 0.000 0.433 110 F N -0.381 119.565 119.950 -0.007 0.000 2.171 110 F HA -0.198 4.381 4.527 0.087 0.000 0.300 110 F C 2.124 177.982 175.800 0.097 0.000 1.090 110 F CA 0.586 58.614 58.000 0.047 0.000 1.293 110 F CB -0.287 38.749 39.000 0.060 0.000 1.013 110 F HN 0.088 nan 8.300 nan 0.000 0.486 111 F N 0.608 120.659 119.950 0.168 0.000 2.134 111 F HA -0.195 4.378 4.527 0.077 0.000 0.299 111 F C 2.434 178.352 175.800 0.195 0.000 1.097 111 F CA 1.717 59.818 58.000 0.169 0.000 1.264 111 F CB -0.824 38.311 39.000 0.225 0.000 1.001 111 F HN -0.004 nan 8.300 nan 0.000 0.479 112 H N -0.861 118.241 119.070 0.053 0.000 2.352 112 H HA -0.181 4.425 4.556 0.083 0.000 0.299 112 H C 2.183 177.513 175.328 0.003 0.000 1.097 112 H CA 1.470 57.480 56.048 -0.063 0.000 1.311 112 H CB -0.102 29.556 29.762 -0.174 0.000 1.377 112 H HN 0.399 nan 8.280 nan 0.000 0.504 113 Q N 0.104 120.005 119.800 0.169 0.000 2.123 113 Q HA -0.115 4.274 4.340 0.082 0.000 0.199 113 Q C 2.304 178.353 176.000 0.081 0.000 0.966 113 Q CA 0.814 56.700 55.803 0.139 0.000 0.845 113 Q CB 0.006 28.845 28.738 0.169 0.000 0.907 113 Q HN 0.305 nan 8.270 nan 0.000 0.439 114 L N 0.268 121.509 121.223 0.030 0.000 2.046 114 L HA -0.170 4.219 4.340 0.082 0.000 0.208 114 L C 2.055 178.854 176.870 -0.119 0.000 1.077 114 L CA 1.720 56.527 54.840 -0.054 0.000 0.747 114 L CB -0.336 41.673 42.059 -0.083 0.000 0.896 114 L HN 0.213 nan 8.230 nan 0.000 0.432 115 M N -0.606 118.886 119.600 -0.180 0.000 2.159 115 M HA -0.113 4.417 4.480 0.082 0.000 0.263 115 M C 2.408 178.678 176.300 -0.050 0.000 1.063 115 M CA 1.652 56.860 55.300 -0.153 0.000 1.110 115 M CB -1.576 30.962 32.600 -0.103 0.000 1.374 115 M HN 0.466 nan 8.290 nan 0.000 0.411 116 A N 0.296 123.131 122.820 0.025 0.000 1.902 116 A HA -0.030 4.339 4.320 0.082 0.000 0.217 116 A C 2.433 179.971 177.584 -0.077 0.000 1.181 116 A CA 2.018 54.089 52.037 0.057 0.000 0.623 116 A CB -1.394 17.712 19.000 0.176 0.000 0.818 116 A HN 0.511 nan 8.150 nan 0.000 0.443 117 G N -0.772 107.994 108.800 -0.057 0.000 2.402 117 G HA2 -0.053 3.956 3.960 0.082 0.000 0.216 117 G HA3 -0.053 3.956 3.960 0.082 0.000 0.216 117 G C 1.486 176.337 174.900 -0.082 0.000 1.162 117 G CA 1.172 46.206 45.100 -0.111 0.000 0.777 117 G HN 0.314 nan 8.290 nan 0.000 0.539 118 V N 0.540 120.377 119.914 -0.129 0.000 2.358 118 V HA -0.143 4.026 4.120 0.082 0.000 0.246 118 V C 3.007 178.913 176.094 -0.314 0.000 1.047 118 V CA 1.269 63.412 62.300 -0.262 0.000 1.035 118 V CB -0.305 31.332 31.823 -0.311 0.000 0.658 118 V HN 0.228 nan 8.190 nan 0.000 0.452 119 V N -0.536 119.282 119.914 -0.161 0.000 2.332 119 V HA -0.329 3.841 4.120 0.082 0.000 0.248 119 V C 2.238 178.322 176.094 -0.017 0.000 1.055 119 V CA 2.662 64.930 62.300 -0.053 0.000 1.038 119 V CB -0.800 31.025 31.823 0.004 0.000 0.651 119 V HN 0.695 nan 8.190 nan 0.000 0.450 120 Y N 0.483 120.676 120.300 -0.178 0.000 2.114 120 Y HA -0.230 4.369 4.550 0.081 0.000 0.284 120 Y C 2.210 178.092 175.900 -0.029 0.000 1.143 120 Y CA 1.751 59.749 58.100 -0.170 0.000 1.135 120 Y CB -0.382 37.763 38.460 -0.525 0.000 0.980 120 Y HN 0.148 nan 8.280 nan 0.000 0.499 121 L N -0.667 120.463 121.223 -0.155 0.000 2.012 121 L HA -0.297 4.092 4.340 0.082 0.000 0.210 121 L C 2.501 179.436 176.870 0.109 0.000 1.073 121 L CA 1.996 56.800 54.840 -0.060 0.000 0.748 121 L CB -0.915 41.261 42.059 0.194 0.000 0.891 121 L HN 0.381 nan 8.230 nan 0.000 0.431 122 H N -0.947 118.177 119.070 0.091 0.000 2.421 122 H HA -0.110 4.494 4.556 0.080 0.000 0.298 122 H C 2.272 177.658 175.328 0.098 0.000 1.087 122 H CA 0.474 56.677 56.048 0.258 0.000 1.330 122 H CB -0.051 29.846 29.762 0.225 0.000 1.388 122 H HN 0.426 nan 8.280 nan 0.000 0.526 123 G N 1.432 110.278 108.800 0.076 0.000 2.432 123 G HA2 -0.191 3.818 3.960 0.082 0.000 0.219 123 G HA3 -0.191 3.818 3.960 0.082 0.000 0.219 123 G C 1.510 176.330 174.900 -0.133 0.000 1.135 123 G CA 0.936 46.017 45.100 -0.032 0.000 0.767 123 G HN 0.550 nan 8.290 nan 0.000 0.550 124 I N -2.859 117.570 120.570 -0.234 0.000 3.861 124 I HA 0.519 4.738 4.170 0.082 0.000 0.329 124 I C 1.334 177.331 176.117 -0.200 0.000 1.321 124 I CA 0.225 61.388 61.300 -0.229 0.000 1.126 124 I CB 0.016 37.835 38.000 -0.301 0.000 1.018 124 I HN 0.138 nan 8.210 nan 0.000 0.407 125 G N 2.205 110.854 108.800 -0.251 0.000 2.147 125 G HA2 -0.245 3.764 3.960 0.082 0.000 0.244 125 G HA3 -0.245 3.764 3.960 0.082 0.000 0.244 125 G C -0.108 174.574 174.900 -0.363 0.000 1.005 125 G CA 0.216 44.956 45.100 -0.601 0.000 0.713 125 G HN 0.503 nan 8.290 nan 0.000 0.515 126 I N 0.626 121.252 120.570 0.093 0.000 2.441 126 I HA 0.560 4.779 4.170 0.082 0.000 0.295 126 I C 0.441 176.915 176.117 0.595 0.000 0.994 126 I CA -0.622 60.856 61.300 0.297 0.000 1.144 126 I CB 2.198 40.318 38.000 0.199 0.000 1.314 126 I HN 0.104 nan 8.210 nan 0.000 0.445 127 T N 3.523 118.399 114.554 0.537 0.000 2.823 127 T HA 0.223 4.623 4.350 0.082 0.000 0.279 127 T C 0.757 175.639 174.700 0.304 0.000 0.998 127 T CA -0.318 62.020 62.100 0.397 0.000 0.994 127 T CB 0.902 69.867 68.868 0.163 0.000 0.960 127 T HN 0.646 nan 8.240 nan 0.000 0.448 128 H N 4.576 123.750 119.070 0.174 0.000 2.372 128 H HA 0.117 4.719 4.556 0.076 0.000 0.301 128 H C 1.223 176.537 175.328 -0.023 0.000 1.065 128 H CA 1.706 57.760 56.048 0.010 0.000 1.364 128 H CB 0.186 29.869 29.762 -0.131 0.000 1.406 128 H HN 0.839 nan 8.280 nan 0.000 0.521 129 R N -0.463 120.136 120.500 0.165 0.000 3.922 129 R HA -0.178 4.211 4.340 0.082 0.000 0.447 129 R C -0.545 175.814 176.300 0.099 0.000 1.035 129 R CA 1.203 57.363 56.100 0.099 0.000 1.289 129 R CB -1.644 28.675 30.300 0.033 0.000 1.906 129 R HN 0.339 nan 8.270 nan 0.000 0.540 130 D N 0.283 120.829 120.400 0.243 0.000 3.078 130 D HA 0.281 4.971 4.640 0.082 0.000 0.363 130 D C -0.400 175.961 176.300 0.102 0.000 1.391 130 D CA -0.253 53.825 54.000 0.131 0.000 0.754 130 D CB 0.283 41.086 40.800 0.004 0.000 1.238 130 D HN 0.149 nan 8.370 nan 0.000 0.500 131 I N 2.132 122.703 120.570 0.002 0.000 2.533 131 I HA 0.158 4.378 4.170 0.082 0.000 0.284 131 I C 0.436 176.370 176.117 -0.306 0.000 1.109 131 I CA 0.486 61.639 61.300 -0.244 0.000 1.412 131 I CB 0.328 38.230 38.000 -0.163 0.000 1.396 131 I HN 0.062 nan 8.210 nan 0.000 0.543 132 K N 5.081 125.234 120.400 -0.412 0.000 2.625 132 K HA 0.388 4.757 4.320 0.082 0.000 0.284 132 K C -2.885 173.519 176.600 -0.327 0.000 0.984 132 K CA -1.460 54.422 56.287 -0.676 0.000 0.865 132 K CB 1.144 32.912 32.500 -1.220 0.000 1.468 132 K HN -0.063 nan 8.250 nan 0.000 0.407 133 P HA -0.178 nan 4.420 nan 0.000 0.218 133 P C 0.173 177.463 177.300 -0.017 0.000 1.146 133 P CA 1.342 64.425 63.100 -0.027 0.000 0.813 133 P CB 0.141 31.918 31.700 0.128 0.000 0.778 134 E N -1.280 118.874 120.200 -0.076 0.000 2.347 134 E HA -0.065 4.334 4.350 0.082 0.000 0.196 134 E C 1.139 177.663 176.600 -0.128 0.000 1.008 134 E CA 0.654 56.980 56.400 -0.123 0.000 0.852 134 E CB -0.565 28.983 29.700 -0.253 0.000 0.783 134 E HN 0.251 nan 8.360 nan 0.000 0.505 135 N N -0.250 118.356 118.700 -0.156 0.000 2.205 135 N HA 0.128 4.918 4.740 0.082 0.000 0.201 135 N C -0.646 174.772 175.510 -0.153 0.000 1.128 135 N CA 0.126 53.088 53.050 -0.148 0.000 0.867 135 N CB 0.690 39.081 38.487 -0.160 0.000 0.996 135 N HN 0.113 nan 8.380 nan 0.000 0.503 136 L N 1.685 122.820 121.223 -0.145 0.000 2.277 136 L HA 0.445 4.834 4.340 0.082 0.000 0.284 136 L C -0.172 176.628 176.870 -0.116 0.000 1.028 136 L CA -0.374 54.382 54.840 -0.139 0.000 0.835 136 L CB 1.138 43.102 42.059 -0.158 0.000 1.215 136 L HN -0.218 nan 8.230 nan 0.000 0.425 137 L N 3.935 125.110 121.223 -0.080 0.000 2.400 137 L HA 0.616 5.006 4.340 0.082 0.000 0.264 137 L C -0.384 176.443 176.870 -0.073 0.000 1.061 137 L CA -0.770 54.031 54.840 -0.066 0.000 0.799 137 L CB 1.521 43.562 42.059 -0.030 0.000 1.240 137 L HN 0.432 nan 8.230 nan 0.000 0.461 138 L N 0.625 121.806 121.223 -0.071 0.000 2.386 138 L HA 0.373 4.763 4.340 0.082 0.000 0.271 138 L C -0.732 176.106 176.870 -0.054 0.000 0.993 138 L CA -0.905 53.908 54.840 -0.045 0.000 0.819 138 L CB 2.022 44.055 42.059 -0.044 0.000 1.294 138 L HN 0.639 nan 8.230 nan 0.000 0.414 139 D N 1.320 121.704 120.400 -0.026 0.000 2.478 139 D HA 0.009 4.698 4.640 0.082 0.000 0.274 139 D C 0.908 177.183 176.300 -0.041 0.000 1.234 139 D CA -0.387 53.578 54.000 -0.058 0.000 1.069 139 D CB 0.452 41.240 40.800 -0.021 0.000 1.113 139 D HN 0.571 nan 8.370 nan 0.000 0.571 140 E N -0.114 120.061 120.200 -0.041 0.000 2.338 140 E HA -0.207 4.192 4.350 0.082 0.000 0.197 140 E C 0.991 177.597 176.600 0.011 0.000 1.007 140 E CA 0.823 57.214 56.400 -0.015 0.000 0.849 140 E CB -0.353 29.345 29.700 -0.004 0.000 0.774 140 E HN 0.500 nan 8.360 nan 0.000 0.506 141 R N 0.710 121.222 120.500 0.020 0.000 2.507 141 R HA 0.064 4.453 4.340 0.082 0.000 0.298 141 R C -0.466 175.866 176.300 0.052 0.000 0.999 141 R CA 0.144 56.261 56.100 0.028 0.000 1.082 141 R CB 0.256 30.568 30.300 0.021 0.000 1.246 141 R HN -0.052 nan 8.270 nan 0.000 0.553 142 D N 0.822 121.268 120.400 0.076 0.000 2.870 142 D HA -0.168 4.522 4.640 0.082 0.000 0.228 142 D C -0.824 175.610 176.300 0.224 0.000 1.147 142 D CA 0.949 55.050 54.000 0.167 0.000 0.757 142 D CB -1.013 39.906 40.800 0.199 0.000 1.091 142 D HN 0.268 nan 8.370 nan 0.000 0.429 143 N N 0.645 119.422 118.700 0.128 0.000 2.488 143 N HA 0.290 5.079 4.740 0.082 0.000 0.274 143 N C 0.478 176.061 175.510 0.122 0.000 1.111 143 N CA -0.348 52.779 53.050 0.128 0.000 0.974 143 N CB 1.332 39.859 38.487 0.068 0.000 1.089 143 N HN 0.315 nan 8.380 nan 0.000 0.465 144 L N 2.344 123.660 121.223 0.155 0.000 2.397 144 L HA 0.223 4.612 4.340 0.082 0.000 0.271 144 L C -0.319 176.584 176.870 0.054 0.000 1.148 144 L CA 0.020 54.904 54.840 0.073 0.000 0.825 144 L CB 0.337 42.453 42.059 0.096 0.000 1.117 144 L HN 0.252 nan 8.230 nan 0.000 0.456 145 K N 6.937 127.349 120.400 0.019 0.000 2.601 145 K HA 0.403 4.773 4.320 0.082 0.000 0.249 145 K C -0.985 175.633 176.600 0.030 0.000 0.966 145 K CA -0.452 55.863 56.287 0.047 0.000 0.827 145 K CB 1.963 34.490 32.500 0.045 0.000 1.178 145 K HN 0.580 nan 8.250 nan 0.000 0.437 146 I N 2.467 123.070 120.570 0.056 0.000 2.556 146 I HA -0.001 4.218 4.170 0.082 0.000 0.284 146 I C 0.918 177.092 176.117 0.094 0.000 1.114 146 I CA 0.485 61.778 61.300 -0.011 0.000 1.418 146 I CB 0.670 38.673 38.000 0.005 0.000 1.394 146 I HN 0.658 nan 8.210 nan 0.000 0.552 147 S N 3.853 119.540 115.700 -0.022 0.000 2.697 147 S HA 0.481 5.001 4.470 0.082 0.000 0.289 147 S C -0.720 173.866 174.600 -0.023 0.000 1.149 147 S CA -0.814 57.433 58.200 0.078 0.000 0.850 147 S CB 2.066 65.301 63.200 0.059 0.000 1.151 147 S HN 0.749 nan 8.310 nan 0.000 0.491 148 D N -0.330 120.094 120.400 0.039 0.000 4.044 148 D HA -0.157 4.532 4.640 0.082 0.000 0.242 148 D C -0.969 175.168 176.300 -0.271 0.000 1.076 148 D CA 0.342 54.305 54.000 -0.060 0.000 1.171 148 D CB -1.313 39.414 40.800 -0.122 0.000 0.866 148 D HN 0.543 nan 8.370 nan 0.000 0.413 149 F N 0.762 120.642 119.950 -0.118 0.000 2.713 149 F HA 0.346 4.928 4.527 0.092 0.000 0.294 149 F C 2.223 177.901 175.800 -0.203 0.000 1.152 149 F CA 0.227 58.108 58.000 -0.198 0.000 1.385 149 F CB 0.594 39.531 39.000 -0.106 0.000 0.981 149 F HN 0.383 nan 8.300 nan 0.000 0.514 150 G N -0.218 108.511 108.800 -0.118 0.000 2.471 150 G HA2 -0.137 3.872 3.960 0.082 0.000 0.219 150 G HA3 -0.137 3.872 3.960 0.082 0.000 0.219 150 G C 1.406 176.234 174.900 -0.120 0.000 1.125 150 G CA 0.564 45.598 45.100 -0.110 0.000 0.775 150 G HN 0.424 nan 8.290 nan 0.000 0.548 151 L N 0.081 121.193 121.223 -0.186 0.000 2.766 151 L HA 0.403 4.793 4.340 0.082 0.000 0.242 151 L C 1.535 178.334 176.870 -0.118 0.000 1.136 151 L CA -0.443 54.310 54.840 -0.145 0.000 0.933 151 L CB 0.326 42.288 42.059 -0.161 0.000 1.241 151 L HN 0.193 nan 8.230 nan 0.000 0.522 152 A N -0.002 122.745 122.820 -0.122 0.000 2.406 152 A HA 0.472 4.841 4.320 0.082 0.000 0.243 152 A C 0.178 177.796 177.584 0.058 0.000 1.082 152 A CA 0.496 52.534 52.037 0.002 0.000 0.786 152 A CB 0.678 19.796 19.000 0.197 0.000 1.029 152 A HN 0.115 nan 8.150 nan 0.000 0.495 153 T N -0.382 114.238 114.554 0.110 0.000 2.802 153 T HA 0.448 4.847 4.350 0.082 0.000 0.311 153 T C -1.235 173.550 174.700 0.142 0.000 1.405 153 T CA -0.407 61.747 62.100 0.090 0.000 1.016 153 T CB 1.035 69.941 68.868 0.063 0.000 1.352 153 T HN 0.707 nan 8.240 nan 0.000 0.498 154 V N 4.522 124.484 119.914 0.080 0.000 2.461 154 V HA 0.359 4.528 4.120 0.082 0.000 0.275 154 V C 0.659 176.814 176.094 0.100 0.000 1.047 154 V CA -0.007 62.326 62.300 0.055 0.000 0.955 154 V CB 0.463 32.278 31.823 -0.013 0.000 0.988 154 V HN 0.842 nan 8.190 nan 0.000 0.471 155 F N 2.995 122.966 119.950 0.035 0.000 2.706 155 F HA 0.541 5.119 4.527 0.085 0.000 0.308 155 F C 0.587 176.407 175.800 0.034 0.000 1.095 155 F CA -0.474 57.537 58.000 0.019 0.000 1.244 155 F CB 0.277 39.283 39.000 0.010 0.000 1.063 155 F HN 0.331 nan 8.300 nan 0.000 0.582 156 R N 0.701 120.846 120.500 -0.593 0.000 2.533 156 R HA 0.414 4.803 4.340 0.082 0.000 0.288 156 R C -2.514 173.700 176.300 -0.144 0.000 1.039 156 R CA -0.642 55.222 56.100 -0.394 0.000 0.909 156 R CB 1.896 31.819 30.300 -0.629 0.000 1.195 156 R HN 0.248 nan 8.270 nan 0.000 0.438 157 Y N 4.066 124.261 120.300 -0.174 0.000 2.441 157 Y HA 0.208 4.807 4.550 0.082 0.000 0.334 157 Y C -0.564 175.285 175.900 -0.084 0.000 1.061 157 Y CA -0.691 57.335 58.100 -0.124 0.000 1.032 157 Y CB 1.552 39.956 38.460 -0.094 0.000 1.266 157 Y HN 0.852 nan 8.280 nan 0.000 0.441 158 N N 4.441 122.874 118.700 -0.444 0.000 2.735 158 N HA -0.340 4.449 4.740 0.082 0.000 0.248 158 N C 0.101 175.539 175.510 -0.120 0.000 1.083 158 N CA 1.587 54.481 53.050 -0.260 0.000 0.703 158 N CB -1.199 37.212 38.487 -0.127 0.000 1.005 158 N HN 0.945 nan 8.380 nan 0.000 0.550 159 N N -1.830 116.795 118.700 -0.125 0.000 2.782 159 N HA -0.290 4.499 4.740 0.082 0.000 0.251 159 N C -0.438 175.053 175.510 -0.032 0.000 1.101 159 N CA 0.959 53.965 53.050 -0.074 0.000 0.764 159 N CB -0.194 38.258 38.487 -0.058 0.000 1.122 159 N HN 0.419 nan 8.380 nan 0.000 0.561 160 R N 1.744 122.233 120.500 -0.017 0.000 2.437 160 R HA 0.318 4.707 4.340 0.082 0.000 0.310 160 R C -0.795 175.523 176.300 0.030 0.000 0.955 160 R CA -0.503 55.607 56.100 0.017 0.000 0.851 160 R CB 1.160 31.477 30.300 0.029 0.000 1.161 160 R HN 0.223 nan 8.270 nan 0.000 0.446 161 E N 3.178 123.415 120.200 0.061 0.000 2.338 161 E HA 0.168 4.568 4.350 0.082 0.000 0.272 161 E C -0.683 175.973 176.600 0.093 0.000 1.029 161 E CA -0.360 56.111 56.400 0.119 0.000 0.872 161 E CB 0.683 30.506 29.700 0.204 0.000 1.015 161 E HN 0.430 nan 8.360 nan 0.000 0.417 162 R N 3.888 124.454 120.500 0.111 0.000 2.338 162 R HA 0.343 4.732 4.340 0.082 0.000 0.317 162 R C -0.505 175.804 176.300 0.016 0.000 0.968 162 R CA -0.623 55.503 56.100 0.045 0.000 0.849 162 R CB 1.024 31.343 30.300 0.032 0.000 1.128 162 R HN 0.479 nan 8.270 nan 0.000 0.448 163 L N 4.271 125.441 121.223 -0.089 0.000 2.426 163 L HA 0.247 4.636 4.340 0.082 0.000 0.271 163 L C 0.159 176.873 176.870 -0.259 0.000 1.169 163 L CA -0.176 54.536 54.840 -0.213 0.000 0.836 163 L CB 0.322 42.211 42.059 -0.283 0.000 1.112 163 L HN 0.376 nan 8.230 nan 0.000 0.465 164 L N 2.914 123.886 121.223 -0.418 0.000 2.375 164 L HA 0.361 4.750 4.340 0.082 0.000 0.268 164 L C 0.809 177.133 176.870 -0.911 0.000 1.058 164 L CA -0.362 54.177 54.840 -0.502 0.000 0.803 164 L CB 1.138 42.987 42.059 -0.351 0.000 1.212 164 L HN 0.807 nan 8.230 nan 0.000 0.451 165 N N 0.096 118.472 118.700 -0.540 0.000 2.011 165 N HA -0.010 4.779 4.740 0.082 0.000 0.228 165 N C 0.041 175.510 175.510 -0.069 0.000 1.378 165 N CA -0.416 52.393 53.050 -0.401 0.000 0.852 165 N CB 0.922 39.271 38.487 -0.230 0.000 1.111 165 N HN 0.452 nan 8.380 nan 0.000 0.497 166 K N 1.723 122.116 120.400 -0.011 0.000 2.322 166 K HA 0.220 4.589 4.320 0.082 0.000 0.283 166 K C -0.303 176.407 176.600 0.183 0.000 1.042 166 K CA -0.215 56.114 56.287 0.070 0.000 0.958 166 K CB 0.907 33.428 32.500 0.036 0.000 0.984 166 K HN 0.040 nan 8.250 nan 0.000 0.473 167 M N 5.815 125.490 119.600 0.125 0.000 2.108 167 M HA 0.177 4.706 4.480 0.082 0.000 0.347 167 M C -0.718 175.611 176.300 0.048 0.000 1.326 167 M CA -0.502 54.853 55.300 0.093 0.000 1.126 167 M CB 0.063 32.690 32.600 0.045 0.000 1.606 167 M HN 0.818 nan 8.290 nan 0.000 0.462 168 C N 1.055 120.380 119.300 0.041 0.000 3.318 168 C HA 1.045 5.554 4.460 0.082 0.000 0.322 168 C C 0.214 175.210 174.990 0.011 0.000 1.398 168 C CA 0.026 59.056 59.018 0.018 0.000 1.339 168 C CB 1.061 28.811 27.740 0.016 0.000 1.668 168 C HN 1.099 nan 8.230 nan 0.000 0.462 169 G N 0.509 109.313 108.800 0.007 0.000 2.295 169 G HA2 0.416 4.425 3.960 0.082 0.000 0.195 169 G HA3 0.416 4.425 3.960 0.082 0.000 0.195 169 G C -0.847 174.072 174.900 0.033 0.000 1.269 169 G CA 0.048 45.161 45.100 0.021 0.000 1.170 169 G HN 1.538 nan 8.290 nan 0.000 0.511 170 T N 1.453 116.058 114.554 0.085 0.000 2.949 170 T HA 0.520 4.919 4.350 0.082 0.000 0.300 170 T C 1.682 176.487 174.700 0.176 0.000 0.988 170 T CA -0.236 61.939 62.100 0.125 0.000 0.993 170 T CB 1.573 70.529 68.868 0.147 0.000 0.984 170 T HN 0.628 nan 8.240 nan 0.000 0.442 171 L N 3.232 124.518 121.223 0.105 0.000 2.030 171 L HA -0.160 4.229 4.340 0.082 0.000 0.222 171 L C -0.547 176.388 176.870 0.108 0.000 1.082 171 L CA 1.973 56.859 54.840 0.077 0.000 0.785 171 L CB -1.212 40.874 42.059 0.044 0.000 0.895 171 L HN 0.471 nan 8.230 nan 0.000 0.439 172 P HA -0.173 nan 4.420 nan 0.000 0.222 172 P C 0.787 178.003 177.300 -0.140 0.000 1.147 172 P CA 1.523 64.597 63.100 -0.042 0.000 0.790 172 P CB -0.053 31.503 31.700 -0.241 0.000 0.780 173 Y N -2.243 118.151 120.300 0.156 0.000 2.449 173 Y HA 0.176 4.741 4.550 0.024 0.000 0.254 173 Y C 1.229 177.303 175.900 0.290 0.000 1.140 173 Y CA -0.281 57.945 58.100 0.211 0.000 1.272 173 Y CB 0.042 38.572 38.460 0.117 0.000 1.114 173 Y HN -0.266 nan 8.280 nan 0.000 0.525 174 V N 1.188 121.255 119.914 0.256 0.000 2.649 174 V HA 0.577 4.746 4.120 0.082 0.000 0.292 174 V C 0.337 176.239 176.094 -0.321 0.000 1.055 174 V CA -0.952 61.366 62.300 0.029 0.000 1.023 174 V CB 0.837 32.631 31.823 -0.048 0.000 0.992 174 V HN 0.227 nan 8.190 nan 0.000 0.480 175 A N 8.251 130.707 122.820 -0.607 0.000 2.407 175 A HA 0.476 4.845 4.320 0.082 0.000 0.248 175 A C -1.100 175.892 177.584 -0.986 0.000 1.082 175 A CA -0.908 50.341 52.037 -1.313 0.000 0.785 175 A CB 0.070 18.621 19.000 -0.748 0.000 1.020 175 A HN 0.756 nan 8.150 nan 0.000 0.489 176 P HA -0.233 nan 4.420 nan 0.000 0.218 176 P C 1.024 178.044 177.300 -0.467 0.000 1.148 176 P CA 1.654 64.330 63.100 -0.706 0.000 0.822 176 P CB 0.039 31.359 31.700 -0.633 0.000 0.784 177 E N 0.706 120.636 120.200 -0.450 0.000 2.204 177 E HA -0.132 4.267 4.350 0.082 0.000 0.195 177 E C 2.038 178.377 176.600 -0.434 0.000 0.990 177 E CA 0.893 57.100 56.400 -0.321 0.000 0.821 177 E CB -1.157 28.412 29.700 -0.217 0.000 0.750 177 E HN 0.289 nan 8.360 nan 0.000 0.477 178 L N 0.369 121.188 121.223 -0.673 0.000 2.275 178 L HA -0.025 4.364 4.340 0.082 0.000 0.215 178 L C 2.419 179.121 176.870 -0.280 0.000 1.119 178 L CA 0.819 55.251 54.840 -0.680 0.000 0.790 178 L CB -0.429 41.248 42.059 -0.638 0.000 0.919 178 L HN 0.157 nan 8.230 nan 0.000 0.443 179 L N -0.764 120.302 121.223 -0.262 0.000 2.554 179 L HA 0.001 4.391 4.340 0.082 0.000 0.225 179 L C 2.223 179.024 176.870 -0.114 0.000 1.104 179 L CA 0.382 55.123 54.840 -0.165 0.000 0.866 179 L CB -0.029 41.915 42.059 -0.192 0.000 1.047 179 L HN 0.194 nan 8.230 nan 0.000 0.468 180 K N -0.485 119.844 120.400 -0.117 0.000 2.435 180 K HA 0.160 4.529 4.320 0.082 0.000 0.199 180 K C 0.396 176.985 176.600 -0.019 0.000 1.153 180 K CA -0.163 56.084 56.287 -0.067 0.000 0.974 180 K CB 0.865 33.315 32.500 -0.082 0.000 0.997 180 K HN -0.018 nan 8.250 nan 0.000 0.547 181 R N 0.563 121.072 120.500 0.015 0.000 2.778 181 R HA 0.264 4.654 4.340 0.082 0.000 0.277 181 R C 0.411 176.794 176.300 0.138 0.000 0.977 181 R CA -0.559 55.589 56.100 0.080 0.000 0.950 181 R CB 1.185 31.558 30.300 0.121 0.000 1.165 181 R HN 0.038 nan 8.270 nan 0.000 0.474 182 R N 0.751 121.296 120.500 0.075 0.000 2.073 182 R HA -0.018 4.371 4.340 0.082 0.000 0.229 182 R C -0.241 176.051 176.300 -0.014 0.000 1.120 182 R CA 1.444 57.568 56.100 0.040 0.000 0.967 182 R CB 0.515 30.811 30.300 -0.007 0.000 0.862 182 R HN 0.577 nan 8.270 nan 0.000 0.436 183 E N -1.135 119.030 120.200 -0.058 0.000 2.369 183 E HA 0.365 4.764 4.350 0.082 0.000 0.270 183 E C -1.418 175.056 176.600 -0.209 0.000 0.909 183 E CA -0.796 55.410 56.400 -0.323 0.000 0.775 183 E CB 2.043 31.584 29.700 -0.267 0.000 1.270 183 E HN 0.024 nan 8.360 nan 0.000 0.445 184 F N -2.312 117.572 119.950 -0.109 0.000 2.719 184 F HA 0.376 4.958 4.527 0.092 0.000 0.309 184 F C -0.582 175.144 175.800 -0.124 0.000 1.138 184 F CA -1.237 56.700 58.000 -0.105 0.000 0.943 184 F CB 0.607 39.573 39.000 -0.057 0.000 1.304 184 F HN 0.303 nan 8.300 nan 0.000 0.445 185 H N 1.115 120.277 119.070 0.152 0.000 2.815 185 H HA 0.405 5.009 4.556 0.081 0.000 0.350 185 H C 0.744 176.101 175.328 0.047 0.000 1.080 185 H CA 0.736 56.812 56.048 0.046 0.000 1.433 185 H CB 1.907 31.679 29.762 0.017 0.000 1.432 185 H HN 0.945 nan 8.280 nan 0.000 0.592 186 A N 3.613 126.418 122.820 -0.024 0.000 1.897 186 A HA -0.129 4.240 4.320 0.082 0.000 0.215 186 A C 2.139 179.522 177.584 -0.335 0.000 1.181 186 A CA 1.253 53.161 52.037 -0.215 0.000 0.620 186 A CB -0.217 18.432 19.000 -0.585 0.000 0.821 186 A HN 0.806 nan 8.150 nan 0.000 0.443 187 E N -0.340 119.533 120.200 -0.546 0.000 2.077 187 E HA -0.140 4.259 4.350 0.082 0.000 0.193 187 E C -0.675 175.884 176.600 -0.069 0.000 0.989 187 E CA 1.453 57.550 56.400 -0.505 0.000 0.800 187 E CB -0.882 28.493 29.700 -0.543 0.000 0.746 187 E HN 0.481 nan 8.360 nan 0.000 0.452 188 P HA -0.115 nan 4.420 nan 0.000 0.220 188 P C 1.269 178.658 177.300 0.148 0.000 1.148 188 P CA 0.815 63.975 63.100 0.099 0.000 0.803 188 P CB 0.127 31.884 31.700 0.095 0.000 0.782 189 V N 0.324 120.291 119.914 0.088 0.000 2.358 189 V HA -0.206 3.963 4.120 0.082 0.000 0.246 189 V C 1.943 178.144 176.094 0.179 0.000 1.047 189 V CA 2.021 64.370 62.300 0.082 0.000 1.035 189 V CB -1.059 30.762 31.823 -0.004 0.000 0.658 189 V HN 0.116 nan 8.190 nan 0.000 0.452 190 D N -0.153 120.354 120.400 0.178 0.000 2.183 190 D HA -0.088 4.601 4.640 0.082 0.000 0.203 190 D C 2.167 178.601 176.300 0.224 0.000 0.969 190 D CA 0.930 55.059 54.000 0.215 0.000 0.842 190 D CB -0.018 40.952 40.800 0.283 0.000 0.957 190 D HN 0.300 nan 8.370 nan 0.000 0.484 191 V N 0.991 121.051 119.914 0.244 0.000 2.407 191 V HA -0.187 3.982 4.120 0.082 0.000 0.248 191 V C 2.151 178.401 176.094 0.260 0.000 1.055 191 V CA 1.152 63.588 62.300 0.227 0.000 1.049 191 V CB -0.348 31.602 31.823 0.212 0.000 0.662 191 V HN 0.399 nan 8.190 nan 0.000 0.455 192 W N 0.923 122.298 121.300 0.125 0.000 2.355 192 W HA -0.197 4.495 4.660 0.052 0.000 0.309 192 W C 2.522 179.130 176.519 0.149 0.000 1.206 192 W CA 2.022 59.447 57.345 0.132 0.000 1.284 192 W CB -0.570 28.949 29.460 0.099 0.000 1.145 192 W HN 0.315 nan 8.180 nan 0.000 0.502 193 S N 0.503 116.464 115.700 0.435 0.000 2.374 193 S HA -0.240 4.279 4.470 0.082 0.000 0.227 193 S C 1.875 176.612 174.600 0.228 0.000 1.037 193 S CA 1.834 60.249 58.200 0.358 0.000 1.024 193 S CB -0.959 62.406 63.200 0.275 0.000 0.861 193 S HN 0.342 nan 8.310 nan 0.000 0.456 194 C N 1.299 120.713 119.300 0.188 0.000 2.425 194 C HA -0.002 4.507 4.460 0.082 0.000 0.277 194 C C 2.909 178.057 174.990 0.262 0.000 1.280 194 C CA 0.421 59.570 59.018 0.218 0.000 1.744 194 C CB -1.799 26.062 27.740 0.201 0.000 1.989 194 C HN 0.736 nan 8.230 nan 0.000 0.491 195 G N 0.771 109.640 108.800 0.116 0.000 2.418 195 G HA2 -0.137 3.872 3.960 0.082 0.000 0.217 195 G HA3 -0.137 3.872 3.960 0.082 0.000 0.217 195 G C 1.385 176.183 174.900 -0.171 0.000 1.158 195 G CA 0.701 45.763 45.100 -0.065 0.000 0.771 195 G HN 0.407 nan 8.290 nan 0.000 0.545 196 I N 0.916 121.383 120.570 -0.173 0.000 2.315 196 I HA -0.083 4.136 4.170 0.082 0.000 0.248 196 I C 2.921 179.003 176.117 -0.057 0.000 1.117 196 I CA 0.634 61.807 61.300 -0.213 0.000 1.404 196 I CB -1.077 36.809 38.000 -0.191 0.000 1.071 196 I HN 0.027 nan 8.210 nan 0.000 0.419 197 V N 0.946 120.940 119.914 0.132 0.000 2.343 197 V HA -0.254 3.915 4.120 0.082 0.000 0.247 197 V C 2.550 178.679 176.094 0.058 0.000 1.051 197 V CA 1.359 63.752 62.300 0.156 0.000 1.036 197 V CB -0.639 31.283 31.823 0.164 0.000 0.654 197 V HN 0.305 nan 8.190 nan 0.000 0.451 198 L N 0.087 121.332 121.223 0.037 0.000 2.046 198 L HA -0.146 4.243 4.340 0.082 0.000 0.208 198 L C 2.475 179.232 176.870 -0.188 0.000 1.077 198 L CA 2.480 57.267 54.840 -0.089 0.000 0.747 198 L CB -1.143 40.728 42.059 -0.312 0.000 0.896 198 L HN 0.359 nan 8.230 nan 0.000 0.432 199 T N 0.050 114.463 114.554 -0.235 0.000 2.665 199 T HA -0.233 4.166 4.350 0.082 0.000 0.268 199 T C 1.913 176.431 174.700 -0.302 0.000 1.035 199 T CA 1.632 63.539 62.100 -0.321 0.000 1.151 199 T CB -0.665 67.936 68.868 -0.446 0.000 0.862 199 T HN 0.542 nan 8.240 nan 0.000 0.438 200 A N 1.423 124.102 122.820 -0.236 0.000 1.908 200 A HA -0.077 4.292 4.320 0.082 0.000 0.218 200 A C 2.371 179.867 177.584 -0.147 0.000 1.181 200 A CA 1.658 53.583 52.037 -0.187 0.000 0.627 200 A CB -0.702 18.249 19.000 -0.081 0.000 0.818 200 A HN 0.474 nan 8.150 nan 0.000 0.445 201 M N -0.869 118.676 119.600 -0.091 0.000 2.213 201 M HA -0.044 4.485 4.480 0.082 0.000 0.263 201 M C 1.728 177.985 176.300 -0.072 0.000 1.062 201 M CA 1.217 56.490 55.300 -0.045 0.000 1.105 201 M CB -0.353 32.277 32.600 0.050 0.000 1.385 201 M HN 0.348 nan 8.290 nan 0.000 0.417 202 L N -1.235 119.912 121.223 -0.127 0.000 2.529 202 L HA 0.108 4.498 4.340 0.082 0.000 0.223 202 L C 1.983 178.754 176.870 -0.165 0.000 1.113 202 L CA 0.159 54.914 54.840 -0.141 0.000 0.861 202 L CB -0.213 41.725 42.059 -0.201 0.000 1.012 202 L HN 0.211 nan 8.230 nan 0.000 0.461 203 A N -1.225 121.470 122.820 -0.207 0.000 2.427 203 A HA 0.451 4.821 4.320 0.082 0.000 0.225 203 A C 1.567 179.023 177.584 -0.212 0.000 1.257 203 A CA 0.554 52.452 52.037 -0.231 0.000 0.985 203 A CB 0.390 19.184 19.000 -0.343 0.000 1.136 203 A HN 0.318 nan 8.150 nan 0.000 0.538 204 G N 0.505 109.185 108.800 -0.200 0.000 2.168 204 G HA2 -0.250 3.759 3.960 0.082 0.000 0.257 204 G HA3 -0.250 3.759 3.960 0.082 0.000 0.257 204 G C -0.123 174.655 174.900 -0.204 0.000 0.997 204 G CA 0.998 45.984 45.100 -0.191 0.000 0.708 204 G HN 1.349 nan 8.290 nan 0.000 0.520 205 E N -1.114 118.936 120.200 -0.250 0.000 2.392 205 E HA 0.675 5.074 4.350 0.082 0.000 0.279 205 E C -0.583 175.803 176.600 -0.357 0.000 0.964 205 E CA -1.396 54.847 56.400 -0.261 0.000 0.777 205 E CB 1.058 30.603 29.700 -0.258 0.000 1.249 205 E HN 0.183 nan 8.360 nan 0.000 0.449 206 L N 2.664 123.682 121.223 -0.343 0.000 2.312 206 L HA 0.333 4.723 4.340 0.082 0.000 0.281 206 L C -1.254 175.263 176.870 -0.588 0.000 1.070 206 L CA -1.810 52.740 54.840 -0.484 0.000 0.805 206 L CB 1.005 42.815 42.059 -0.415 0.000 1.174 206 L HN 0.632 nan 8.230 nan 0.000 0.434 207 P HA -0.097 nan 4.420 nan 0.000 0.218 207 P C -0.744 176.289 177.300 -0.446 0.000 1.149 207 P CA 1.220 63.758 63.100 -0.936 0.000 0.817 207 P CB 0.147 30.952 31.700 -1.491 0.000 0.785 208 W N -2.496 118.763 121.300 -0.069 0.000 3.137 208 W HA 0.426 5.115 4.660 0.048 0.000 0.324 208 W C 0.166 176.658 176.519 -0.045 0.000 1.253 208 W CA -0.851 56.491 57.345 -0.004 0.000 1.183 208 W CB -0.435 29.084 29.460 0.098 0.000 1.424 208 W HN -0.436 nan 8.180 nan 0.000 0.566 209 D N 0.489 121.040 120.400 0.250 0.000 2.178 209 D HA -0.103 4.586 4.640 0.082 0.000 0.202 209 D C 0.377 176.784 176.300 0.177 0.000 0.974 209 D CA 1.679 55.763 54.000 0.141 0.000 0.841 209 D CB 0.360 41.218 40.800 0.097 0.000 0.953 209 D HN 0.550 nan 8.370 nan 0.000 0.478 210 Q N -1.344 118.599 119.800 0.239 0.000 2.594 210 Q HA 0.293 4.683 4.340 0.082 0.000 0.278 210 Q C -3.106 172.755 176.000 -0.232 0.000 0.961 210 Q CA -1.494 54.364 55.803 0.091 0.000 0.844 210 Q CB 2.131 30.860 28.738 -0.014 0.000 1.475 210 Q HN -0.222 nan 8.270 nan 0.000 0.389 211 P HA 0.056 nan 4.420 nan 0.000 0.225 211 P C -0.828 175.834 177.300 -1.063 0.000 1.813 211 P CA 0.200 62.421 63.100 -1.466 0.000 1.013 211 P CB 0.003 30.861 31.700 -1.404 0.000 1.961 212 S N -0.081 115.317 115.700 -0.504 0.000 2.566 212 S HA 0.362 4.881 4.470 0.082 0.000 0.298 212 S C 0.734 175.377 174.600 0.072 0.000 1.083 212 S CA -0.705 57.389 58.200 -0.175 0.000 0.978 212 S CB 1.496 64.623 63.200 -0.123 0.000 1.073 212 S HN -0.013 nan 8.310 nan 0.000 0.491 213 D N 1.667 122.121 120.400 0.090 0.000 2.263 213 D HA -0.098 4.591 4.640 0.082 0.000 0.208 213 D C 1.926 178.263 176.300 0.062 0.000 0.971 213 D CA 1.655 55.712 54.000 0.095 0.000 0.867 213 D CB -0.210 40.618 40.800 0.046 0.000 0.929 213 D HN 0.714 nan 8.370 nan 0.000 0.492 214 S N -0.524 115.199 115.700 0.039 0.000 2.515 214 S HA -0.080 4.439 4.470 0.082 0.000 0.231 214 S C 1.180 175.812 174.600 0.053 0.000 0.987 214 S CA -0.285 57.935 58.200 0.034 0.000 0.936 214 S CB -0.350 62.860 63.200 0.016 0.000 0.766 214 S HN 0.244 nan 8.310 nan 0.000 0.528 215 C N 2.674 122.019 119.300 0.075 0.000 2.303 215 C HA 0.486 4.995 4.460 0.082 0.000 0.341 215 C C 1.791 176.869 174.990 0.147 0.000 1.244 215 C CA -0.588 58.496 59.018 0.110 0.000 1.765 215 C CB 0.232 28.040 27.740 0.114 0.000 2.379 215 C HN 0.653 nan 8.230 nan 0.000 0.530 216 Q N 3.180 123.056 119.800 0.127 0.000 2.112 216 Q HA -0.181 4.209 4.340 0.082 0.000 0.206 216 Q C 1.701 177.808 176.000 0.178 0.000 0.987 216 Q CA 2.408 58.286 55.803 0.124 0.000 0.858 216 Q CB -0.007 28.792 28.738 0.101 0.000 0.905 216 Q HN 0.891 nan 8.270 nan 0.000 0.420 217 E N -1.186 119.163 120.200 0.247 0.000 2.110 217 E HA -0.171 4.228 4.350 0.082 0.000 0.193 217 E C 1.555 178.471 176.600 0.528 0.000 0.988 217 E CA 1.254 57.877 56.400 0.371 0.000 0.804 217 E CB -0.446 29.495 29.700 0.402 0.000 0.745 217 E HN 0.491 nan 8.360 nan 0.000 0.458 218 Y N 0.739 121.193 120.300 0.256 0.000 2.263 218 Y HA -0.108 4.500 4.550 0.096 0.000 0.292 218 Y C 2.229 178.156 175.900 0.046 0.000 1.130 218 Y CA 1.282 59.354 58.100 -0.047 0.000 1.179 218 Y CB -0.287 37.897 38.460 -0.461 0.000 0.998 218 Y HN -0.067 nan 8.280 nan 0.000 0.532 219 S N 0.295 115.980 115.700 -0.026 0.000 2.368 219 S HA -0.191 4.329 4.470 0.082 0.000 0.225 219 S C 1.542 176.102 174.600 -0.067 0.000 1.030 219 S CA 1.466 59.603 58.200 -0.104 0.000 0.999 219 S CB -0.375 62.819 63.200 -0.010 0.000 0.844 219 S HN 0.536 nan 8.310 nan 0.000 0.459 220 D N 0.436 120.870 120.400 0.057 0.000 2.123 220 D HA -0.127 4.563 4.640 0.082 0.000 0.196 220 D C 1.502 177.837 176.300 0.059 0.000 0.992 220 D CA 0.710 54.753 54.000 0.073 0.000 0.833 220 D CB -0.354 40.535 40.800 0.148 0.000 0.954 220 D HN 0.562 nan 8.370 nan 0.000 0.455 221 W N 1.965 123.233 121.300 -0.053 0.000 2.355 221 W HA -0.184 4.535 4.660 0.099 0.000 0.309 221 W C 1.694 178.048 176.519 -0.275 0.000 1.206 221 W CA 1.013 58.250 57.345 -0.180 0.000 1.284 221 W CB -0.032 29.446 29.460 0.031 0.000 1.145 221 W HN -0.039 nan 8.180 nan 0.000 0.502 222 K N 0.338 120.513 120.400 -0.375 0.000 2.209 222 K HA -0.181 4.189 4.320 0.082 0.000 0.204 222 K C 1.546 177.939 176.600 -0.346 0.000 1.048 222 K CA 1.613 57.625 56.287 -0.459 0.000 0.940 222 K CB -0.276 31.972 32.500 -0.421 0.000 0.729 222 K HN 0.228 nan 8.250 nan 0.000 0.451 223 E N 0.614 120.666 120.200 -0.247 0.000 2.476 223 E HA -0.000 4.399 4.350 0.082 0.000 0.191 223 E C -0.550 175.939 176.600 -0.186 0.000 1.064 223 E CA 0.010 56.310 56.400 -0.168 0.000 0.866 223 E CB 0.160 29.808 29.700 -0.086 0.000 0.952 223 E HN 0.116 nan 8.360 nan 0.000 0.492 224 K N 0.728 120.940 120.400 -0.313 0.000 3.071 224 K HA -0.217 4.152 4.320 0.082 0.000 0.265 224 K C -0.655 175.831 176.600 -0.191 0.000 1.060 224 K CA 0.565 56.659 56.287 -0.322 0.000 0.767 224 K CB -1.267 31.075 32.500 -0.264 0.000 1.241 224 K HN 0.109 nan 8.250 nan 0.000 0.486 225 K N 1.331 121.609 120.400 -0.203 0.000 2.278 225 K HA 0.020 4.389 4.320 0.082 0.000 0.237 225 K C 1.139 177.497 176.600 -0.403 0.000 1.229 225 K CA 0.416 56.465 56.287 -0.395 0.000 1.155 225 K CB 0.015 32.251 32.500 -0.441 0.000 1.590 225 K HN 0.271 nan 8.250 nan 0.000 0.290 226 T N -2.351 112.108 114.554 -0.158 0.000 3.215 226 T HA -0.085 4.314 4.350 0.082 0.000 0.254 226 T C 1.333 176.110 174.700 0.129 0.000 1.149 226 T CA 0.158 62.304 62.100 0.076 0.000 1.042 226 T CB -0.470 68.487 68.868 0.149 0.000 0.966 226 T HN 0.529 nan 8.240 nan 0.000 0.534 227 Y N 0.352 120.755 120.300 0.171 0.000 2.511 227 Y HA 0.566 5.167 4.550 0.086 0.000 0.279 227 Y C 0.509 176.487 175.900 0.131 0.000 1.157 227 Y CA -1.340 56.834 58.100 0.125 0.000 1.300 227 Y CB -0.629 37.878 38.460 0.079 0.000 1.052 227 Y HN 0.150 nan 8.280 nan 0.000 0.529 228 L N 1.064 122.247 121.223 -0.066 0.000 2.387 228 L HA 0.316 4.706 4.340 0.082 0.000 0.266 228 L C 0.017 176.910 176.870 0.038 0.000 1.059 228 L CA -1.055 53.808 54.840 0.037 0.000 0.801 228 L CB 0.512 42.561 42.059 -0.017 0.000 1.223 228 L HN 0.074 nan 8.230 nan 0.000 0.456 229 N N 1.796 120.464 118.700 -0.052 0.000 2.503 229 N HA 0.163 4.952 4.740 0.082 0.000 0.267 229 N C -1.744 173.490 175.510 -0.459 0.000 1.214 229 N CA -1.225 51.697 53.050 -0.212 0.000 0.959 229 N CB 0.912 39.294 38.487 -0.175 0.000 1.142 229 N HN 0.406 nan 8.380 nan 0.000 0.455 230 P HA 0.037 nan 4.420 nan 0.000 0.245 230 P C 0.663 177.618 177.300 -0.575 0.000 1.206 230 P CA 0.499 63.171 63.100 -0.713 0.000 0.781 230 P CB 0.094 31.280 31.700 -0.857 0.000 0.994 231 W N 3.154 124.387 121.300 -0.112 0.000 2.325 231 W HA -0.158 4.550 4.660 0.079 0.000 0.299 231 W C 2.271 178.768 176.519 -0.037 0.000 1.215 231 W CA 1.112 58.416 57.345 -0.068 0.000 1.244 231 W CB -1.066 28.416 29.460 0.037 0.000 1.140 231 W HN 0.049 nan 8.180 nan 0.000 0.523 232 K N 1.249 121.724 120.400 0.126 0.000 2.442 232 K HA -0.055 4.315 4.320 0.082 0.000 0.198 232 K C 1.252 177.869 176.600 0.030 0.000 1.042 232 K CA 1.255 57.599 56.287 0.096 0.000 0.958 232 K CB -0.351 32.206 32.500 0.096 0.000 0.766 232 K HN 0.171 nan 8.250 nan 0.000 0.474 233 K N 0.758 121.140 120.400 -0.030 0.000 2.367 233 K HA 0.228 4.598 4.320 0.082 0.000 0.194 233 K C 0.137 176.702 176.600 -0.058 0.000 1.027 233 K CA 0.033 56.287 56.287 -0.056 0.000 1.075 233 K CB 0.359 32.795 32.500 -0.106 0.000 0.845 233 K HN 0.168 nan 8.250 nan 0.000 0.529 234 I N 1.783 122.330 120.570 -0.039 0.000 2.336 234 I HA 0.085 4.305 4.170 0.082 0.000 0.292 234 I C 0.066 176.162 176.117 -0.034 0.000 0.991 234 I CA -0.913 60.349 61.300 -0.063 0.000 1.227 234 I CB 1.206 39.167 38.000 -0.064 0.000 1.366 234 I HN 0.010 nan 8.210 nan 0.000 0.466 235 D N 3.408 123.770 120.400 -0.064 0.000 2.364 235 D HA -0.058 4.632 4.640 0.082 0.000 0.236 235 D C 1.427 177.706 176.300 -0.034 0.000 1.221 235 D CA 0.355 54.336 54.000 -0.032 0.000 0.891 235 D CB 1.051 41.839 40.800 -0.019 0.000 1.190 235 D HN 0.620 nan 8.370 nan 0.000 0.449 236 S N 1.686 117.391 115.700 0.008 0.000 2.382 236 S HA -0.224 4.296 4.470 0.082 0.000 0.228 236 S C 1.982 176.590 174.600 0.012 0.000 1.027 236 S CA 0.943 59.157 58.200 0.024 0.000 0.991 236 S CB -0.637 62.586 63.200 0.038 0.000 0.823 236 S HN 0.549 nan 8.310 nan 0.000 0.469 237 A N 3.435 126.264 122.820 0.015 0.000 1.845 237 A HA 0.080 4.449 4.320 0.082 0.000 0.215 237 A C 0.485 178.000 177.584 -0.114 0.000 1.195 237 A CA 1.438 53.512 52.037 0.062 0.000 0.616 237 A CB -1.681 17.460 19.000 0.235 0.000 0.832 237 A HN 0.615 nan 8.150 nan 0.000 0.443 238 P HA -0.094 nan 4.420 nan 0.000 0.221 238 P C 1.575 178.629 177.300 -0.410 0.000 1.150 238 P CA 0.785 63.322 63.100 -0.938 0.000 0.800 238 P CB -0.128 30.619 31.700 -1.587 0.000 0.787 239 L N 0.257 121.360 121.223 -0.200 0.000 2.131 239 L HA -0.026 4.363 4.340 0.082 0.000 0.210 239 L C 2.438 179.385 176.870 0.127 0.000 1.092 239 L CA 1.743 56.577 54.840 -0.010 0.000 0.759 239 L CB -1.459 40.656 42.059 0.092 0.000 0.903 239 L HN -0.102 nan 8.230 nan 0.000 0.435 240 A N -0.803 122.078 122.820 0.102 0.000 1.930 240 A HA -0.174 4.195 4.320 0.082 0.000 0.217 240 A C 2.190 179.854 177.584 0.132 0.000 1.175 240 A CA 1.756 53.880 52.037 0.145 0.000 0.627 240 A CB -0.866 18.184 19.000 0.083 0.000 0.815 240 A HN 0.468 nan 8.150 nan 0.000 0.443 241 L N -0.252 121.010 121.223 0.064 0.000 2.056 241 L HA -0.041 4.349 4.340 0.082 0.000 0.207 241 L C 2.192 179.083 176.870 0.037 0.000 1.078 241 L CA 1.613 56.496 54.840 0.072 0.000 0.749 241 L CB -0.573 41.528 42.059 0.070 0.000 0.901 241 L HN 0.373 nan 8.230 nan 0.000 0.433 242 L N -1.019 120.178 121.223 -0.044 0.000 2.131 242 L HA -0.233 4.156 4.340 0.082 0.000 0.210 242 L C 2.620 179.533 176.870 0.071 0.000 1.092 242 L CA 1.017 55.810 54.840 -0.077 0.000 0.759 242 L CB -0.911 41.045 42.059 -0.172 0.000 0.903 242 L HN 0.423 nan 8.230 nan 0.000 0.435 243 H N 0.376 119.547 119.070 0.169 0.000 2.456 243 H HA -0.112 4.496 4.556 0.086 0.000 0.296 243 H C 2.058 177.445 175.328 0.098 0.000 1.079 243 H CA 1.228 57.361 56.048 0.143 0.000 1.322 243 H CB 0.243 29.979 29.762 -0.044 0.000 1.388 243 H HN 0.379 nan 8.280 nan 0.000 0.538 244 K N -0.094 120.419 120.400 0.189 0.000 2.243 244 K HA 0.054 4.423 4.320 0.082 0.000 0.201 244 K C 2.118 178.801 176.600 0.138 0.000 1.051 244 K CA 0.388 56.760 56.287 0.141 0.000 0.970 244 K CB 0.524 33.095 32.500 0.118 0.000 0.755 244 K HN 0.179 nan 8.250 nan 0.000 0.465 245 I N 0.860 121.496 120.570 0.110 0.000 2.339 245 I HA -0.123 4.096 4.170 0.082 0.000 0.245 245 I C 0.942 177.079 176.117 0.033 0.000 1.096 245 I CA 0.710 62.058 61.300 0.080 0.000 1.408 245 I CB 0.158 38.171 38.000 0.021 0.000 1.092 245 I HN -0.005 nan 8.210 nan 0.000 0.423 246 L N 2.445 123.639 121.223 -0.048 0.000 2.583 246 L HA 0.211 4.600 4.340 0.082 0.000 0.239 246 L C -0.604 176.514 176.870 0.414 0.000 1.347 246 L CA -0.285 54.413 54.840 -0.235 0.000 1.246 246 L CB -0.228 41.567 42.059 -0.439 0.000 1.496 246 L HN -0.045 nan 8.230 nan 0.000 0.413 247 V N 0.562 120.763 119.914 0.479 0.000 2.427 247 V HA 0.074 4.243 4.120 0.082 0.000 0.286 247 V C 1.252 177.655 176.094 0.516 0.000 1.034 247 V CA -0.335 62.217 62.300 0.420 0.000 0.893 247 V CB 2.070 34.045 31.823 0.252 0.000 0.982 247 V HN 0.538 nan 8.190 nan 0.000 0.452 248 E N 4.121 124.553 120.200 0.387 0.000 2.077 248 E HA -0.183 4.217 4.350 0.082 0.000 0.193 248 E C 1.117 177.794 176.600 0.129 0.000 0.989 248 E CA 0.912 57.467 56.400 0.260 0.000 0.800 248 E CB 0.098 29.915 29.700 0.194 0.000 0.746 248 E HN 0.783 nan 8.360 nan 0.000 0.452 249 N N 0.857 119.629 118.700 0.121 0.000 2.405 249 N HA 0.026 4.815 4.740 0.082 0.000 0.260 249 N C -1.758 173.814 175.510 0.103 0.000 1.152 249 N CA -1.250 51.850 53.050 0.082 0.000 0.948 249 N CB 1.096 39.623 38.487 0.067 0.000 1.111 249 N HN 0.004 nan 8.380 nan 0.000 0.485 250 P HA -0.087 nan 4.420 nan 0.000 0.222 250 P C 0.650 178.001 177.300 0.085 0.000 1.147 250 P CA 0.978 64.140 63.100 0.103 0.000 0.790 250 P CB 0.327 32.082 31.700 0.092 0.000 0.780 251 S N -0.204 115.540 115.700 0.073 0.000 2.461 251 S HA 0.099 4.618 4.470 0.082 0.000 0.228 251 S C 2.006 176.634 174.600 0.045 0.000 1.005 251 S CA 0.941 59.167 58.200 0.044 0.000 0.942 251 S CB -0.384 62.846 63.200 0.050 0.000 0.776 251 S HN 0.231 nan 8.310 nan 0.000 0.514 252 A N 0.939 123.797 122.820 0.065 0.000 2.220 252 A HA 0.266 4.635 4.320 0.082 0.000 0.211 252 A C 1.041 178.676 177.584 0.085 0.000 1.176 252 A CA -0.239 51.837 52.037 0.064 0.000 0.834 252 A CB -0.036 19.002 19.000 0.062 0.000 0.868 252 A HN 0.335 nan 8.150 nan 0.000 0.488 253 R N 0.422 120.990 120.500 0.113 0.000 2.679 253 R HA 0.285 4.675 4.340 0.082 0.000 0.268 253 R C -0.028 176.339 176.300 0.113 0.000 1.044 253 R CA -0.246 55.941 56.100 0.146 0.000 1.105 253 R CB 0.201 30.620 30.300 0.198 0.000 0.989 253 R HN 0.426 nan 8.270 nan 0.000 0.447 254 I N 3.058 123.698 120.570 0.117 0.000 2.813 254 I HA -0.047 4.172 4.170 0.082 0.000 0.287 254 I C 0.366 176.539 176.117 0.094 0.000 1.196 254 I CA 0.508 61.865 61.300 0.096 0.000 1.421 254 I CB 0.818 38.879 38.000 0.102 0.000 1.365 254 I HN 0.829 nan 8.210 nan 0.000 0.591 255 T N 4.118 118.714 114.554 0.070 0.000 2.936 255 T HA 0.389 4.788 4.350 0.082 0.000 0.282 255 T C 1.318 176.053 174.700 0.059 0.000 1.003 255 T CA -0.735 61.405 62.100 0.066 0.000 1.005 255 T CB 1.421 70.317 68.868 0.045 0.000 1.097 255 T HN 0.526 nan 8.240 nan 0.000 0.532 256 I N 0.719 121.327 120.570 0.062 0.000 2.286 256 I HA -0.034 4.185 4.170 0.082 0.000 0.248 256 I C -0.756 175.349 176.117 -0.020 0.000 1.115 256 I CA 0.792 62.105 61.300 0.022 0.000 1.392 256 I CB -1.340 36.680 38.000 0.034 0.000 1.065 256 I HN 0.496 nan 8.210 nan 0.000 0.418 257 P HA -0.154 nan 4.420 nan 0.000 0.218 257 P C 0.939 178.226 177.300 -0.022 0.000 1.148 257 P CA 1.460 64.556 63.100 -0.007 0.000 0.822 257 P CB -0.003 31.706 31.700 0.015 0.000 0.784 258 D N -1.445 118.952 120.400 -0.005 0.000 2.249 258 D HA 0.024 4.713 4.640 0.082 0.000 0.205 258 D C 1.952 178.242 176.300 -0.016 0.000 0.962 258 D CA 0.568 54.569 54.000 0.002 0.000 0.860 258 D CB -0.393 40.423 40.800 0.027 0.000 0.955 258 D HN 0.189 nan 8.370 nan 0.000 0.505 259 I N 0.973 121.520 120.570 -0.040 0.000 2.286 259 I HA -0.229 3.990 4.170 0.082 0.000 0.248 259 I C 2.095 177.999 176.117 -0.355 0.000 1.115 259 I CA 1.048 62.302 61.300 -0.077 0.000 1.392 259 I CB -0.073 37.913 38.000 -0.023 0.000 1.065 259 I HN -0.111 nan 8.210 nan 0.000 0.418 260 K N 0.768 120.926 120.400 -0.403 0.000 2.360 260 K HA -0.136 4.233 4.320 0.082 0.000 0.201 260 K C 1.567 178.084 176.600 -0.138 0.000 1.046 260 K CA 0.940 56.938 56.287 -0.482 0.000 0.945 260 K CB 0.018 32.391 32.500 -0.212 0.000 0.750 260 K HN 0.342 nan 8.250 nan 0.000 0.464 261 K N 0.617 120.985 120.400 -0.054 0.000 2.358 261 K HA 0.006 4.375 4.320 0.082 0.000 0.197 261 K C -0.080 176.572 176.600 0.087 0.000 1.025 261 K CA -0.126 56.182 56.287 0.035 0.000 1.104 261 K CB 0.303 32.820 32.500 0.029 0.000 0.855 261 K HN 0.113 nan 8.250 nan 0.000 0.531 262 D N 1.138 121.603 120.400 0.109 0.000 2.443 262 D HA -0.049 4.640 4.640 0.082 0.000 0.239 262 D C 1.235 177.680 176.300 0.242 0.000 1.136 262 D CA 0.050 54.163 54.000 0.188 0.000 0.879 262 D CB 0.961 41.910 40.800 0.249 0.000 1.195 262 D HN -0.040 nan 8.370 nan 0.000 0.443 263 R N 2.936 123.562 120.500 0.209 0.000 2.080 263 R HA -0.193 4.196 4.340 0.082 0.000 0.236 263 R C 1.750 178.204 176.300 0.256 0.000 1.137 263 R CA 1.710 57.927 56.100 0.196 0.000 0.943 263 R CB -0.446 29.952 30.300 0.164 0.000 0.846 263 R HN 0.801 nan 8.270 nan 0.000 0.431 264 W N 0.332 121.709 121.300 0.128 0.000 2.363 264 W HA -0.240 4.471 4.660 0.084 0.000 0.296 264 W C 1.863 178.488 176.519 0.178 0.000 1.212 264 W CA 1.580 58.993 57.345 0.112 0.000 1.260 264 W CB -0.623 28.879 29.460 0.070 0.000 1.131 264 W HN 0.210 nan 8.180 nan 0.000 0.530 265 Y N 1.385 121.801 120.300 0.193 0.000 2.256 265 Y HA -0.255 4.343 4.550 0.080 0.000 0.288 265 Y C 1.883 177.811 175.900 0.046 0.000 1.155 265 Y CA 2.331 60.491 58.100 0.100 0.000 1.203 265 Y CB -0.512 38.120 38.460 0.285 0.000 0.980 265 Y HN -0.059 nan 8.280 nan 0.000 0.530 266 N N 0.490 119.293 118.700 0.173 0.000 2.270 266 N HA -0.000 4.789 4.740 0.082 0.000 0.198 266 N C -0.210 175.284 175.510 -0.026 0.000 1.117 266 N CA 0.085 53.175 53.050 0.068 0.000 0.845 266 N CB 0.160 38.720 38.487 0.122 0.000 0.980 266 N HN 0.275 nan 8.380 nan 0.000 0.486 267 K N 2.426 122.766 120.400 -0.099 0.000 2.322 267 K HA 0.221 4.590 4.320 0.082 0.000 0.283 267 K C -2.627 173.895 176.600 -0.130 0.000 1.042 267 K CA -1.339 54.892 56.287 -0.093 0.000 0.958 267 K CB 0.816 33.272 32.500 -0.073 0.000 0.984 267 K HN -0.215 nan 8.250 nan 0.000 0.473 268 P HA 0.040 nan 4.420 nan 0.000 0.271 268 P C -0.545 176.708 177.300 -0.078 0.000 1.233 268 P CA 0.071 63.128 63.100 -0.072 0.000 0.764 268 P CB 0.639 32.314 31.700 -0.042 0.000 0.825 269 L N 1.667 122.829 121.223 -0.102 0.000 2.860 269 L HA 0.268 4.657 4.340 0.082 0.000 0.251 269 L C 0.729 177.552 176.870 -0.079 0.000 1.041 269 L CA 0.074 54.860 54.840 -0.088 0.000 0.985 269 L CB 0.196 42.178 42.059 -0.128 0.000 1.656 269 L HN 0.171 nan 8.230 nan 0.000 0.526 270 K N 1.569 121.910 120.400 -0.098 0.000 2.307 270 K HA 0.309 4.678 4.320 0.082 0.000 0.263 270 K C -0.478 176.078 176.600 -0.072 0.000 0.973 270 K CA -0.471 55.760 56.287 -0.094 0.000 0.846 270 K CB 1.049 33.469 32.500 -0.132 0.000 1.100 270 K HN -0.277 nan 8.250 nan 0.000 0.438 271 K N 1.976 122.340 120.400 -0.060 0.000 2.258 271 K HA 0.203 4.572 4.320 0.082 0.000 0.264 271 K C 0.546 177.116 176.600 -0.051 0.000 1.007 271 K CA -0.189 56.069 56.287 -0.047 0.000 0.941 271 K CB 0.885 33.363 32.500 -0.038 0.000 0.966 271 K HN 0.901 nan 8.250 nan 0.000 0.480 272 G N 0.272 109.047 108.800 -0.041 0.000 2.634 272 G HA2 0.352 4.361 3.960 0.082 0.000 0.255 272 G HA3 0.352 4.361 3.960 0.082 0.000 0.255 272 G C 0.049 174.927 174.900 -0.037 0.000 1.205 272 G CA -0.108 44.968 45.100 -0.040 0.000 0.884 272 G HN 0.677 nan 8.290 nan 0.000 0.549 273 A N 0.000 122.800 122.820 -0.034 0.000 2.254 273 A HA 0.000 4.369 4.320 0.082 0.000 0.244 273 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 273 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486