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 1uzd_1_E DATA FIRST_RESID 11 DATA SEQUENCE AGFKAGVKDY RLTYYTPDYV VRDTDILAAF RMTPQPGVPP EECGAAVAAE DATA SEQUENCE SSTGTWTTVW TDGLTSLDRY KGRCYDIEPV PGEDNQYIAY VAYXIDLFEE DATA SEQUENCE GSVTNMFTSI VGNVFGFKAL RALRLEDLRI PPAYVKTFVG XPHGIQVERD DATA SEQUENCE KLNKYGRGLL GCTIKPKLGL SAKNYGRAVY ECLRGGLDFT XDDENVNSQP DATA SEQUENCE FMRWRDRFLF VAEAIYKAQA ETGEVKGHYL NATAGTCEEM MKRAVXAKEL DATA SEQUENCE GVPIIMHDYL TGGFTANTSL AIYCRDNGLL LHIHRAMHAV IDRQRNHGIH DATA SEQUENCE FRVLAKALRM SGGDHLHSGT VVGKLEGERE VTLGFVDLMR DDYVEKDRSR DATA SEQUENCE GIYFTQDWXS MPGVMPVASG GIHVWHMPAL VEIFGDDACL QFGGGTLGHP DATA SEQUENCE WGNAPGAAAN RVALEACTQA RNEGRDLARE GGDVIRSACK WSPELAAACE DATA SEQUENCE VWKEIKFEFD TIDKL 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.614 177.584 0.050 0.000 1.274 11 A CA 0.000 52.053 52.037 0.027 0.000 0.836 11 A CB 0.000 19.013 19.000 0.022 0.000 0.831 12 G N 0.315 109.149 108.800 0.057 0.000 2.736 12 G HA2 0.632 4.592 3.960 -0.001 0.000 0.229 12 G HA3 0.632 4.592 3.960 -0.001 0.000 0.229 12 G C -0.523 174.478 174.900 0.169 0.000 1.380 12 G CA -0.672 44.488 45.100 0.099 0.000 1.040 12 G HN 1.295 nan 8.290 nan 0.000 0.568 13 F N 1.130 121.102 119.950 0.037 0.000 2.411 13 F HA 0.588 5.114 4.527 -0.001 0.000 0.355 13 F C 0.104 175.921 175.800 0.028 0.000 1.117 13 F CA -1.303 56.729 58.000 0.054 0.000 1.139 13 F CB 1.169 40.230 39.000 0.102 0.000 1.120 13 F HN 0.109 nan 8.300 nan 0.000 0.493 14 K N 6.172 126.320 120.400 -0.421 0.000 2.507 14 K HA 0.602 4.921 4.320 -0.001 0.000 0.253 14 K C -0.814 175.414 176.600 -0.619 0.000 0.969 14 K CA -0.578 55.399 56.287 -0.517 0.000 0.908 14 K CB 1.265 33.639 32.500 -0.210 0.000 1.127 14 K HN 0.830 nan 8.250 nan 0.000 0.437 15 A N 2.410 124.715 122.820 -0.859 0.000 2.483 15 A HA 0.580 4.899 4.320 -0.001 0.000 0.238 15 A C 0.500 177.956 177.584 -0.214 0.000 1.070 15 A CA 0.965 52.719 52.037 -0.470 0.000 0.770 15 A CB 0.059 18.856 19.000 -0.338 0.000 1.008 15 A HN 0.966 nan 8.150 nan 0.000 0.497 16 G N -0.706 108.015 108.800 -0.132 0.000 2.355 16 G HA2 0.326 4.285 3.960 -0.001 0.000 0.619 16 G HA3 0.326 4.285 3.960 -0.001 0.000 0.619 16 G C -0.930 173.896 174.900 -0.123 0.000 1.337 16 G CA -0.441 44.596 45.100 -0.105 0.000 0.993 16 G HN 1.399 nan 8.290 nan 0.000 0.599 17 V N 1.567 121.432 119.914 -0.082 0.000 2.546 17 V HA 0.657 4.777 4.120 -0.001 0.000 0.284 17 V C 0.698 176.751 176.094 -0.069 0.000 1.050 17 V CA 0.718 62.971 62.300 -0.078 0.000 0.981 17 V CB 1.135 32.978 31.823 0.033 0.000 0.990 17 V HN 1.092 nan 8.190 nan 0.000 0.474 18 K N 2.020 122.359 120.400 -0.102 0.000 2.495 18 K HA 0.584 4.904 4.320 -0.001 0.000 0.268 18 K C -1.415 175.115 176.600 -0.117 0.000 1.008 18 K CA -1.071 55.170 56.287 -0.077 0.000 0.882 18 K CB 1.731 34.200 32.500 -0.052 0.000 1.443 18 K HN 0.335 nan 8.250 nan 0.000 0.447 19 D N 0.818 121.183 120.400 -0.058 0.000 2.414 19 D HA 0.047 4.686 4.640 -0.001 0.000 0.242 19 D C 0.581 176.886 176.300 0.008 0.000 1.129 19 D CA 0.148 54.129 54.000 -0.033 0.000 0.885 19 D CB 0.278 41.097 40.800 0.031 0.000 1.198 19 D HN 0.450 nan 8.370 nan 0.000 0.437 20 Y N 1.079 121.440 120.300 0.102 0.000 2.293 20 Y HA -0.168 4.381 4.550 -0.001 0.000 0.291 20 Y C 2.378 178.405 175.900 0.212 0.000 1.137 20 Y CA 1.024 59.226 58.100 0.170 0.000 1.202 20 Y CB -0.231 38.267 38.460 0.062 0.000 0.990 20 Y HN 0.448 nan 8.280 nan 0.000 0.537 21 R N 0.461 121.129 120.500 0.279 0.000 2.241 21 R HA -0.107 4.233 4.340 -0.001 0.000 0.224 21 R C 1.496 177.916 176.300 0.200 0.000 1.101 21 R CA 1.413 57.652 56.100 0.233 0.000 0.995 21 R CB -0.989 29.388 30.300 0.128 0.000 0.870 21 R HN 0.350 nan 8.270 nan 0.000 0.463 22 L N 0.646 121.952 121.223 0.138 0.000 2.275 22 L HA -0.030 4.310 4.340 -0.001 0.000 0.215 22 L C 1.386 178.265 176.870 0.015 0.000 1.119 22 L CA 1.250 56.133 54.840 0.071 0.000 0.790 22 L CB -0.127 41.956 42.059 0.041 0.000 0.919 22 L HN 0.283 nan 8.230 nan 0.000 0.443 23 T N -3.137 111.415 114.554 -0.003 0.000 3.019 23 T HA 0.067 4.416 4.350 -0.001 0.000 0.247 23 T C 0.979 175.449 174.700 -0.385 0.000 0.992 23 T CA 0.220 62.160 62.100 -0.268 0.000 1.036 23 T CB 0.158 68.731 68.868 -0.491 0.000 1.063 23 T HN 0.110 nan 8.240 nan 0.000 0.476 24 Y N -0.258 120.087 120.300 0.075 0.000 2.467 24 Y HA 0.422 4.971 4.550 -0.001 0.000 0.250 24 Y C 0.007 175.964 175.900 0.095 0.000 1.155 24 Y CA -1.130 56.998 58.100 0.046 0.000 1.249 24 Y CB 0.432 38.913 38.460 0.034 0.000 1.146 24 Y HN 0.165 nan 8.280 nan 0.000 0.524 25 Y N 2.293 122.644 120.300 0.086 0.000 2.385 25 Y HA 0.434 4.984 4.550 -0.001 0.000 0.341 25 Y C -0.075 175.845 175.900 0.035 0.000 0.965 25 Y CA -1.539 56.591 58.100 0.051 0.000 1.180 25 Y CB 0.705 39.190 38.460 0.041 0.000 1.139 25 Y HN 0.031 nan 8.280 nan 0.000 0.502 26 T N 5.671 120.032 114.554 -0.322 0.000 3.226 26 T HA 0.285 4.634 4.350 -0.001 0.000 0.378 26 T C -2.475 172.075 174.700 -0.251 0.000 1.380 26 T CA -1.767 60.169 62.100 -0.273 0.000 1.396 26 T CB 1.226 70.024 68.868 -0.116 0.000 1.044 26 T HN 0.452 nan 8.240 nan 0.000 0.586 27 P HA 0.123 nan 4.420 nan 0.000 0.237 27 P C 0.158 177.434 177.300 -0.040 0.000 1.178 27 P CA 0.541 63.492 63.100 -0.247 0.000 0.766 27 P CB 0.256 31.763 31.700 -0.322 0.000 0.876 28 D N -1.842 118.539 120.400 -0.032 0.000 2.369 28 D HA 0.016 4.656 4.640 -0.001 0.000 0.211 28 D C 0.274 176.597 176.300 0.038 0.000 1.077 28 D CA -0.345 53.657 54.000 0.004 0.000 0.842 28 D CB -0.405 40.385 40.800 -0.016 0.000 0.947 28 D HN 0.175 nan 8.370 nan 0.000 0.509 29 Y N 1.883 122.154 120.300 -0.049 0.000 2.526 29 Y HA 0.133 4.683 4.550 -0.001 0.000 0.330 29 Y C -0.138 175.704 175.900 -0.097 0.000 1.156 29 Y CA -0.288 57.771 58.100 -0.069 0.000 1.419 29 Y CB 0.601 39.023 38.460 -0.063 0.000 1.250 29 Y HN -0.333 nan 8.280 nan 0.000 0.540 30 V N 8.695 128.179 119.914 -0.716 0.000 2.385 30 V HA 0.198 4.318 4.120 -0.001 0.000 0.269 30 V C -0.051 175.391 176.094 -1.085 0.000 1.043 30 V CA -0.718 61.192 62.300 -0.651 0.000 0.906 30 V CB 0.546 32.142 31.823 -0.379 0.000 0.995 30 V HN 0.740 nan 8.190 nan 0.000 0.467 31 V N 4.483 123.927 119.914 -0.782 0.000 2.843 31 V HA 0.436 4.556 4.120 -0.001 0.000 0.305 31 V C 0.351 176.226 176.094 -0.365 0.000 1.065 31 V CA -0.466 61.474 62.300 -0.599 0.000 1.116 31 V CB 0.416 31.955 31.823 -0.473 0.000 0.968 31 V HN 0.856 nan 8.190 nan 0.000 0.487 32 R N 2.691 123.069 120.500 -0.203 0.000 2.536 32 R HA 0.360 4.700 4.340 -0.001 0.000 0.279 32 R C 0.408 176.661 176.300 -0.079 0.000 1.001 32 R CA -0.596 55.434 56.100 -0.116 0.000 1.027 32 R CB 0.892 31.168 30.300 -0.041 0.000 1.096 32 R HN 0.784 nan 8.270 nan 0.000 0.502 33 D N 0.517 120.880 120.400 -0.062 0.000 2.309 33 D HA -0.119 4.520 4.640 -0.001 0.000 0.212 33 D C 1.423 177.706 176.300 -0.029 0.000 0.968 33 D CA 1.579 55.552 54.000 -0.044 0.000 0.882 33 D CB 0.088 40.871 40.800 -0.029 0.000 0.918 33 D HN 0.640 nan 8.370 nan 0.000 0.503 34 T N -2.607 111.939 114.554 -0.012 0.000 3.086 34 T HA 0.033 4.383 4.350 -0.001 0.000 0.250 34 T C 0.495 175.203 174.700 0.014 0.000 1.074 34 T CA -0.487 61.620 62.100 0.011 0.000 0.988 34 T CB 0.329 69.217 68.868 0.033 0.000 0.988 34 T HN -0.232 nan 8.240 nan 0.000 0.530 35 D N 1.574 121.976 120.400 0.004 0.000 2.382 35 D HA 0.364 5.003 4.640 -0.001 0.000 0.245 35 D C -0.162 176.128 176.300 -0.016 0.000 1.120 35 D CA -0.477 53.545 54.000 0.036 0.000 0.890 35 D CB 0.747 41.573 40.800 0.042 0.000 1.201 35 D HN 0.197 nan 8.370 nan 0.000 0.433 36 I N 2.060 122.648 120.570 0.030 0.000 2.395 36 I HA 0.141 4.310 4.170 -0.001 0.000 0.289 36 I C -0.023 176.138 176.117 0.073 0.000 1.023 36 I CA -0.108 61.150 61.300 -0.070 0.000 1.350 36 I CB 0.559 38.394 38.000 -0.274 0.000 1.409 36 I HN 0.054 nan 8.210 nan 0.000 0.507 37 L N 6.259 127.398 121.223 -0.140 0.000 2.346 37 L HA 0.854 5.193 4.340 -0.001 0.000 0.276 37 L C -0.167 176.612 176.870 -0.152 0.000 1.006 37 L CA -0.784 53.972 54.840 -0.140 0.000 0.817 37 L CB 1.590 43.354 42.059 -0.492 0.000 1.272 37 L HN 0.646 nan 8.230 nan 0.000 0.421 38 A N 2.227 125.150 122.820 0.173 0.000 2.365 38 A HA 0.882 5.202 4.320 -0.001 0.000 0.318 38 A C -0.544 177.112 177.584 0.121 0.000 1.091 38 A CA -0.547 51.532 52.037 0.069 0.000 0.763 38 A CB 1.685 20.668 19.000 -0.028 0.000 1.248 38 A HN 0.763 nan 8.150 nan 0.000 0.442 39 A N 1.807 124.575 122.820 -0.087 0.000 2.267 39 A HA 0.707 5.026 4.320 -0.001 0.000 0.315 39 A C -1.158 176.078 177.584 -0.580 0.000 1.297 39 A CA -0.276 51.495 52.037 -0.445 0.000 0.865 39 A CB -0.211 18.384 19.000 -0.675 0.000 1.165 39 A HN 0.606 nan 8.150 nan 0.000 0.513 40 F N 1.636 121.404 119.950 -0.303 0.000 2.427 40 F HA 0.460 4.987 4.527 -0.001 0.000 0.346 40 F C 0.926 176.589 175.800 -0.228 0.000 1.120 40 F CA -0.334 57.523 58.000 -0.238 0.000 1.033 40 F CB 1.577 40.447 39.000 -0.217 0.000 1.126 40 F HN 0.600 nan 8.300 nan 0.000 0.462 41 R N 5.241 125.744 120.500 0.006 0.000 2.216 41 R HA 0.477 4.816 4.340 -0.001 0.000 0.332 41 R C -1.024 175.293 176.300 0.027 0.000 1.056 41 R CA -0.236 55.871 56.100 0.011 0.000 0.901 41 R CB 0.574 30.882 30.300 0.014 0.000 1.039 41 R HN 0.849 nan 8.270 nan 0.000 0.456 42 M N 3.371 122.996 119.600 0.042 0.000 2.393 42 M HA 0.304 4.784 4.480 -0.001 0.000 0.316 42 M C -1.222 175.130 176.300 0.086 0.000 1.087 42 M CA -0.358 54.953 55.300 0.018 0.000 0.937 42 M CB 2.445 35.042 32.600 -0.005 0.000 1.668 42 M HN 0.476 nan 8.290 nan 0.000 0.438 43 T N 5.656 120.244 114.554 0.056 0.000 2.991 43 T HA 0.459 4.808 4.350 -0.001 0.000 0.347 43 T C -2.674 172.066 174.700 0.066 0.000 1.122 43 T CA -1.098 61.052 62.100 0.082 0.000 1.062 43 T CB 0.875 69.782 68.868 0.065 0.000 1.043 43 T HN 0.382 nan 8.240 nan 0.000 0.491 44 P HA 0.184 nan 4.420 nan 0.000 0.274 44 P C 0.088 177.415 177.300 0.045 0.000 1.237 44 P CA -0.644 62.480 63.100 0.040 0.000 0.793 44 P CB 0.593 32.306 31.700 0.022 0.000 0.977 45 Q N 2.281 122.101 119.800 0.032 0.000 2.421 45 Q HA 0.154 4.494 4.340 -0.001 0.000 0.255 45 Q C -1.898 174.121 176.000 0.030 0.000 1.013 45 Q CA -1.356 54.465 55.803 0.031 0.000 0.895 45 Q CB -0.532 28.223 28.738 0.028 0.000 1.271 45 Q HN 0.364 nan 8.270 nan 0.000 0.460 46 P HA -0.088 nan 4.420 nan 0.000 0.264 46 P C 0.516 177.828 177.300 0.020 0.000 1.183 46 P CA 1.006 64.122 63.100 0.027 0.000 0.763 46 P CB 0.269 31.982 31.700 0.022 0.000 0.807 47 G N 1.400 110.211 108.800 0.018 0.000 2.176 47 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.253 47 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.253 47 G C -0.077 174.826 174.900 0.005 0.000 0.979 47 G CA -0.060 45.047 45.100 0.011 0.000 0.641 47 G HN 0.552 nan 8.290 nan 0.000 0.530 48 V N 2.696 122.610 119.914 0.001 0.000 2.333 48 V HA 0.447 4.566 4.120 -0.001 0.000 0.274 48 V C -1.652 174.411 176.094 -0.052 0.000 1.028 48 V CA -1.605 60.688 62.300 -0.012 0.000 0.851 48 V CB 1.427 33.250 31.823 -0.001 0.000 1.000 48 V HN 0.140 nan 8.190 nan 0.000 0.456 49 P HA 0.151 nan 4.420 nan 0.000 0.267 49 P C -1.895 175.268 177.300 -0.229 0.000 1.205 49 P CA -1.305 61.715 63.100 -0.134 0.000 0.765 49 P CB 0.258 31.888 31.700 -0.116 0.000 0.828 50 P HA -0.252 nan 4.420 nan 0.000 0.216 50 P C 1.324 178.357 177.300 -0.444 0.000 1.154 50 P CA 1.716 64.481 63.100 -0.558 0.000 0.865 50 P CB -0.078 30.978 31.700 -1.074 0.000 0.789 51 E N 0.678 120.600 120.200 -0.464 0.000 2.110 51 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 51 E C 1.946 178.310 176.600 -0.394 0.000 0.988 51 E CA 1.388 57.407 56.400 -0.634 0.000 0.804 51 E CB -0.850 28.352 29.700 -0.828 0.000 0.745 51 E HN 0.207 nan 8.360 nan 0.000 0.458 52 E N 0.947 121.009 120.200 -0.230 0.000 2.152 52 E HA -0.085 4.264 4.350 -0.001 0.000 0.192 52 E C 2.038 178.573 176.600 -0.107 0.000 0.983 52 E CA 1.025 57.374 56.400 -0.084 0.000 0.818 52 E CB -0.590 29.099 29.700 -0.019 0.000 0.758 52 E HN 0.324 nan 8.360 nan 0.000 0.467 53 C N -0.508 118.687 119.300 -0.176 0.000 2.453 53 C HA 0.049 4.508 4.460 -0.001 0.000 0.277 53 C C 2.657 177.475 174.990 -0.287 0.000 1.262 53 C CA 1.339 60.229 59.018 -0.212 0.000 1.718 53 C CB -1.314 26.307 27.740 -0.198 0.000 2.031 53 C HN 0.663 nan 8.230 nan 0.000 0.480 54 G N -0.151 108.492 108.800 -0.262 0.000 2.418 54 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.217 54 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.217 54 G C 1.913 176.692 174.900 -0.201 0.000 1.158 54 G CA 1.107 46.070 45.100 -0.228 0.000 0.771 54 G HN 0.692 nan 8.290 nan 0.000 0.545 55 A N 1.150 123.887 122.820 -0.138 0.000 1.902 55 A HA 0.288 4.607 4.320 -0.001 0.000 0.217 55 A C 2.824 180.207 177.584 -0.334 0.000 1.181 55 A CA 2.188 54.196 52.037 -0.047 0.000 0.623 55 A CB -0.779 18.301 19.000 0.133 0.000 0.818 55 A HN 0.769 nan 8.150 nan 0.000 0.443 56 A N -0.470 122.024 122.820 -0.543 0.000 1.883 56 A HA -0.041 4.279 4.320 -0.001 0.000 0.217 56 A C 2.236 179.216 177.584 -1.007 0.000 1.186 56 A CA 1.865 53.213 52.037 -1.148 0.000 0.624 56 A CB -1.060 17.395 19.000 -0.909 0.000 0.822 56 A HN 0.403 nan 8.150 nan 0.000 0.444 57 V N -0.170 119.293 119.914 -0.752 0.000 2.287 57 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 57 V C 3.053 178.830 176.094 -0.529 0.000 1.053 57 V CA 2.162 64.029 62.300 -0.722 0.000 1.027 57 V CB -1.220 30.122 31.823 -0.801 0.000 0.646 57 V HN 0.640 nan 8.190 nan 0.000 0.447 58 A N -0.351 122.223 122.820 -0.410 0.000 1.898 58 A HA -0.038 4.281 4.320 -0.001 0.000 0.216 58 A C 2.421 179.791 177.584 -0.356 0.000 1.181 58 A CA 1.932 53.811 52.037 -0.264 0.000 0.620 58 A CB -0.776 18.140 19.000 -0.140 0.000 0.819 58 A HN 0.560 nan 8.150 nan 0.000 0.442 59 A N -0.264 122.124 122.820 -0.721 0.000 1.858 59 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 59 A C 1.854 179.103 177.584 -0.559 0.000 1.190 59 A CA 1.619 52.962 52.037 -1.156 0.000 0.617 59 A CB -0.439 17.719 19.000 -1.402 0.000 0.827 59 A HN 0.474 nan 8.150 nan 0.000 0.443 60 E N 0.195 120.086 120.200 -0.515 0.000 2.502 60 E HA -0.023 4.327 4.350 -0.001 0.000 0.194 60 E C 1.326 177.838 176.600 -0.146 0.000 1.062 60 E CA 0.827 57.061 56.400 -0.278 0.000 0.867 60 E CB -0.028 29.461 29.700 -0.352 0.000 0.888 60 E HN 0.705 nan 8.360 nan 0.000 0.510 61 S N -0.845 114.780 115.700 -0.124 0.000 2.568 61 S HA 0.141 4.610 4.470 -0.001 0.000 0.232 61 S C 1.277 175.942 174.600 0.109 0.000 0.975 61 S CA 0.246 58.466 58.200 0.034 0.000 0.949 61 S CB 0.318 63.601 63.200 0.138 0.000 0.829 61 S HN 0.136 nan 8.310 nan 0.000 0.479 62 S N 1.345 117.072 115.700 0.045 0.000 4.640 62 S HA 0.169 4.638 4.470 -0.001 0.000 0.157 62 S C 1.351 175.967 174.600 0.026 0.000 0.963 62 S CA 0.594 58.839 58.200 0.075 0.000 1.235 62 S CB -0.221 63.088 63.200 0.182 0.000 1.848 62 S HN 0.524 nan 8.310 nan 0.000 0.751 63 T N -0.883 113.705 114.554 0.056 0.000 2.958 63 T HA 0.483 4.833 4.350 -0.001 0.000 0.256 63 T C 0.857 175.603 174.700 0.076 0.000 0.983 63 T CA 0.428 62.574 62.100 0.076 0.000 0.924 63 T CB 0.077 69.038 68.868 0.154 0.000 1.136 63 T HN 0.749 nan 8.240 nan 0.000 0.506 64 G N 0.364 109.177 108.800 0.021 0.000 2.437 64 G HA2 0.555 4.514 3.960 -0.001 0.000 0.319 64 G HA3 0.555 4.514 3.960 -0.001 0.000 0.319 64 G C -0.812 174.141 174.900 0.090 0.000 1.158 64 G CA -0.261 44.882 45.100 0.072 0.000 0.899 64 G HN 0.276 nan 8.290 nan 0.000 0.502 65 T N -0.917 113.721 114.554 0.140 0.000 2.724 65 T HA 0.416 4.766 4.350 -0.001 0.000 0.274 65 T C 0.855 175.691 174.700 0.227 0.000 0.984 65 T CA -0.478 61.751 62.100 0.214 0.000 1.024 65 T CB 0.778 69.733 68.868 0.145 0.000 1.320 65 T HN 0.671 nan 8.240 nan 0.000 0.555 66 W N 0.679 122.084 121.300 0.175 0.000 2.595 66 W HA 0.253 4.913 4.660 -0.001 0.000 0.257 66 W C 0.385 176.886 176.519 -0.031 0.000 1.267 66 W CA 0.537 57.940 57.345 0.096 0.000 1.300 66 W CB -1.165 28.357 29.460 0.104 0.000 1.120 66 W HN 0.533 nan 8.180 nan 0.000 0.618 67 T N 0.820 114.850 114.554 -0.874 0.000 2.901 67 T HA 0.353 4.702 4.350 -0.001 0.000 0.293 67 T C -0.439 174.025 174.700 -0.393 0.000 1.084 67 T CA -0.339 61.294 62.100 -0.779 0.000 1.008 67 T CB 1.882 69.892 68.868 -1.431 0.000 1.170 67 T HN -0.219 nan 8.240 nan 0.000 0.509 68 T N 2.516 116.949 114.554 -0.202 0.000 2.870 68 T HA 0.460 4.810 4.350 -0.001 0.000 0.300 68 T C 0.145 174.900 174.700 0.092 0.000 0.989 68 T CA -0.365 61.726 62.100 -0.014 0.000 1.139 68 T CB 0.153 69.059 68.868 0.062 0.000 0.920 68 T HN 0.653 nan 8.240 nan 0.000 0.537 69 V N 3.127 123.057 119.914 0.027 0.000 2.581 69 V HA 0.491 4.610 4.120 -0.001 0.000 0.303 69 V C 1.190 177.138 176.094 -0.243 0.000 1.041 69 V CA -1.161 61.079 62.300 -0.100 0.000 0.907 69 V CB 1.342 33.026 31.823 -0.233 0.000 0.994 69 V HN 1.046 nan 8.190 nan 0.000 0.442 70 W N 2.494 123.363 121.300 -0.718 0.000 2.425 70 W HA -0.102 4.558 4.660 -0.001 0.000 0.277 70 W C 1.443 177.722 176.519 -0.401 0.000 1.231 70 W CA 1.499 58.240 57.345 -1.007 0.000 1.248 70 W CB -1.673 26.845 29.460 -1.570 0.000 1.117 70 W HN 0.757 nan 8.180 nan 0.000 0.568 71 T N -0.987 112.905 114.554 -1.105 0.000 2.977 71 T HA -0.213 4.136 4.350 -0.001 0.000 0.271 71 T C 1.142 175.613 174.700 -0.382 0.000 1.105 71 T CA 1.565 63.091 62.100 -0.957 0.000 1.116 71 T CB -0.609 67.636 68.868 -1.039 0.000 0.878 71 T HN -0.073 nan 8.240 nan 0.000 0.509 72 D N 2.095 122.347 120.400 -0.246 0.000 2.158 72 D HA -0.059 4.580 4.640 -0.001 0.000 0.197 72 D C 2.308 178.583 176.300 -0.041 0.000 0.995 72 D CA 1.486 55.426 54.000 -0.100 0.000 0.846 72 D CB -0.864 39.915 40.800 -0.035 0.000 0.941 72 D HN 0.612 nan 8.370 nan 0.000 0.456 73 G N -0.121 108.672 108.800 -0.012 0.000 2.598 73 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.215 73 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.215 73 G C 1.613 176.536 174.900 0.039 0.000 1.131 73 G CA -0.088 45.036 45.100 0.041 0.000 0.785 73 G HN 0.264 nan 8.290 nan 0.000 0.539 74 L N -0.257 120.971 121.223 0.008 0.000 2.395 74 L HA 0.147 4.486 4.340 -0.001 0.000 0.218 74 L C 1.672 178.549 176.870 0.012 0.000 1.130 74 L CA 0.488 55.337 54.840 0.015 0.000 0.826 74 L CB 0.063 42.112 42.059 -0.017 0.000 0.941 74 L HN 0.208 nan 8.230 nan 0.000 0.451 75 T N -2.456 112.105 114.554 0.011 0.000 2.724 75 T HA 0.286 4.635 4.350 -0.001 0.000 0.274 75 T C -0.507 174.246 174.700 0.088 0.000 0.984 75 T CA -0.456 61.680 62.100 0.060 0.000 1.024 75 T CB 1.977 70.863 68.868 0.030 0.000 1.320 75 T HN -0.139 nan 8.240 nan 0.000 0.555 76 S N 1.777 117.572 115.700 0.159 0.000 2.532 76 S HA 0.354 4.823 4.470 -0.001 0.000 0.318 76 S C 0.942 175.605 174.600 0.104 0.000 1.083 76 S CA -0.722 57.526 58.200 0.081 0.000 1.131 76 S CB 0.276 63.479 63.200 0.005 0.000 0.973 76 S HN 0.566 nan 8.310 nan 0.000 0.468 77 L N 4.505 125.763 121.223 0.059 0.000 2.079 77 L HA -0.018 4.321 4.340 -0.001 0.000 0.210 77 L C 1.788 178.644 176.870 -0.024 0.000 1.081 77 L CA 1.944 56.809 54.840 0.042 0.000 0.752 77 L CB -0.614 41.434 42.059 -0.018 0.000 0.896 77 L HN 0.608 nan 8.230 nan 0.000 0.433 78 D N -0.957 119.403 120.400 -0.067 0.000 2.116 78 D HA -0.235 4.405 4.640 -0.001 0.000 0.193 78 D C 2.331 178.548 176.300 -0.139 0.000 0.998 78 D CA 1.127 55.065 54.000 -0.103 0.000 0.836 78 D CB -0.139 40.612 40.800 -0.082 0.000 0.951 78 D HN 0.266 nan 8.370 nan 0.000 0.449 79 R N -0.838 119.537 120.500 -0.207 0.000 2.096 79 R HA -0.142 4.197 4.340 -0.001 0.000 0.235 79 R C 1.505 177.530 176.300 -0.458 0.000 1.127 79 R CA 1.163 57.022 56.100 -0.402 0.000 0.968 79 R CB 0.004 29.905 30.300 -0.664 0.000 0.861 79 R HN 0.282 nan 8.270 nan 0.000 0.440 80 Y N 0.221 120.504 120.300 -0.028 0.000 2.498 80 Y HA 0.122 4.671 4.550 -0.001 0.000 0.259 80 Y C 0.266 176.163 175.900 -0.006 0.000 1.086 80 Y CA -0.216 57.872 58.100 -0.020 0.000 1.287 80 Y CB 0.165 38.611 38.460 -0.024 0.000 1.146 80 Y HN -0.074 nan 8.280 nan 0.000 0.523 81 K N 1.383 121.846 120.400 0.105 0.000 2.436 81 K HA 0.289 4.609 4.320 -0.001 0.000 0.275 81 K C 0.589 177.228 176.600 0.065 0.000 0.999 81 K CA 0.091 56.455 56.287 0.128 0.000 0.980 81 K CB 0.606 33.125 32.500 0.031 0.000 0.919 81 K HN 0.149 nan 8.250 nan 0.000 0.484 82 G N 2.797 111.668 108.800 0.117 0.000 2.491 82 G HA2 0.165 4.125 3.960 -0.001 0.000 0.242 82 G HA3 0.165 4.125 3.960 -0.001 0.000 0.242 82 G C -0.762 174.117 174.900 -0.036 0.000 1.266 82 G CA -0.794 44.261 45.100 -0.074 0.000 0.844 82 G HN 0.662 nan 8.290 nan 0.000 0.571 83 R N 0.565 120.965 120.500 -0.167 0.000 2.502 83 R HA 0.285 4.624 4.340 -0.001 0.000 0.300 83 R C -0.968 175.355 176.300 0.040 0.000 0.984 83 R CA -0.647 55.397 56.100 -0.093 0.000 0.882 83 R CB 1.838 31.932 30.300 -0.343 0.000 1.180 83 R HN 0.531 nan 8.270 nan 0.000 0.444 84 C N 5.147 124.508 119.300 0.101 0.000 2.442 84 C HA 0.223 4.682 4.460 -0.001 0.000 0.362 84 C C 0.941 176.057 174.990 0.210 0.000 1.242 84 C CA -0.399 58.711 59.018 0.155 0.000 1.741 84 C CB -1.118 26.729 27.740 0.177 0.000 2.378 84 C HN 0.987 nan 8.230 nan 0.000 0.549 85 Y N 2.074 122.467 120.300 0.156 0.000 2.481 85 Y HA 0.549 5.099 4.550 -0.001 0.000 0.247 85 Y C 0.089 176.076 175.900 0.145 0.000 1.151 85 Y CA -0.502 57.667 58.100 0.115 0.000 1.238 85 Y CB 0.035 38.609 38.460 0.190 0.000 1.179 85 Y HN 0.523 nan 8.280 nan 0.000 0.524 86 D N 0.562 120.897 120.400 -0.107 0.000 2.787 86 D HA 0.427 5.066 4.640 -0.001 0.000 0.215 86 D C -1.738 174.665 176.300 0.172 0.000 1.246 86 D CA -0.329 53.681 54.000 0.016 0.000 0.798 86 D CB 1.758 42.454 40.800 -0.173 0.000 1.649 86 D HN 0.198 nan 8.370 nan 0.000 0.507 87 I N 2.511 123.204 120.570 0.204 0.000 2.497 87 I HA 0.273 4.442 4.170 -0.001 0.000 0.284 87 I C -0.388 175.853 176.117 0.207 0.000 1.060 87 I CA -0.554 60.856 61.300 0.183 0.000 1.071 87 I CB 1.874 39.908 38.000 0.058 0.000 1.216 87 I HN 0.150 nan 8.210 nan 0.000 0.442 88 E N 7.479 127.833 120.200 0.256 0.000 2.204 88 E HA 0.423 4.772 4.350 -0.001 0.000 0.276 88 E C -2.459 174.283 176.600 0.235 0.000 0.974 88 E CA -1.889 54.643 56.400 0.221 0.000 0.815 88 E CB 1.427 31.259 29.700 0.220 0.000 1.119 88 E HN 0.226 nan 8.360 nan 0.000 0.393 89 P HA 0.048 nan 4.420 nan 0.000 0.274 89 P C -0.676 176.603 177.300 -0.035 0.000 1.231 89 P CA -0.405 62.715 63.100 0.032 0.000 0.790 89 P CB 0.632 32.342 31.700 0.017 0.000 0.951 90 V N 4.531 124.363 119.914 -0.137 0.000 2.461 90 V HA 0.202 4.322 4.120 -0.001 0.000 0.275 90 V C -1.961 174.089 176.094 -0.073 0.000 1.047 90 V CA -1.620 60.634 62.300 -0.076 0.000 0.955 90 V CB 0.473 32.251 31.823 -0.075 0.000 0.988 90 V HN 0.543 nan 8.190 nan 0.000 0.471 91 P HA 0.183 nan 4.420 nan 0.000 0.262 91 P C 0.805 178.086 177.300 -0.033 0.000 1.199 91 P CA 1.098 64.179 63.100 -0.031 0.000 0.763 91 P CB 0.368 32.057 31.700 -0.020 0.000 0.790 92 G N 1.681 110.461 108.800 -0.034 0.000 2.176 92 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.252 92 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.252 92 G C -0.220 174.657 174.900 -0.038 0.000 1.024 92 G CA -0.349 44.734 45.100 -0.029 0.000 0.755 92 G HN 0.535 nan 8.290 nan 0.000 0.507 93 E N -0.391 119.770 120.200 -0.065 0.000 2.290 93 E HA 0.236 4.586 4.350 -0.001 0.000 0.274 93 E C -0.012 176.514 176.600 -0.122 0.000 0.889 93 E CA -0.741 55.609 56.400 -0.084 0.000 0.760 93 E CB 1.292 30.933 29.700 -0.098 0.000 1.206 93 E HN 0.193 nan 8.360 nan 0.000 0.419 94 D N 0.888 121.234 120.400 -0.090 0.000 2.249 94 D HA -0.069 4.570 4.640 -0.001 0.000 0.205 94 D C 0.622 176.854 176.300 -0.114 0.000 0.962 94 D CA 0.748 54.700 54.000 -0.080 0.000 0.860 94 D CB 0.486 41.268 40.800 -0.029 0.000 0.955 94 D HN 0.198 nan 8.370 nan 0.000 0.505 95 N N 0.234 118.856 118.700 -0.129 0.000 2.451 95 N HA 0.047 4.787 4.740 -0.001 0.000 0.271 95 N C -1.042 174.380 175.510 -0.146 0.000 1.410 95 N CA -0.004 53.000 53.050 -0.076 0.000 0.884 95 N CB 0.650 39.153 38.487 0.026 0.000 1.332 95 N HN -0.032 nan 8.380 nan 0.000 0.498 96 Q N 0.237 119.799 119.800 -0.397 0.000 2.353 96 Q HA 0.402 4.741 4.340 -0.001 0.000 0.268 96 Q C -1.479 174.164 176.000 -0.594 0.000 1.045 96 Q CA -0.680 54.947 55.803 -0.294 0.000 0.811 96 Q CB 1.978 30.632 28.738 -0.141 0.000 1.305 96 Q HN 0.217 nan 8.270 nan 0.000 0.447 97 Y N 0.962 121.258 120.300 -0.007 0.000 2.524 97 Y HA 0.440 4.990 4.550 -0.001 0.000 0.347 97 Y C -0.361 175.525 175.900 -0.024 0.000 1.005 97 Y CA -1.130 56.965 58.100 -0.009 0.000 1.025 97 Y CB 1.417 39.863 38.460 -0.023 0.000 1.275 97 Y HN 0.410 nan 8.280 nan 0.000 0.460 98 I N 2.658 123.304 120.570 0.127 0.000 2.297 98 I HA 0.464 4.633 4.170 -0.001 0.000 0.291 98 I C 0.079 176.152 176.117 -0.073 0.000 1.033 98 I CA -0.720 60.561 61.300 -0.032 0.000 1.253 98 I CB 0.446 38.409 38.000 -0.061 0.000 1.396 98 I HN 0.704 nan 8.210 nan 0.000 0.476 99 A N 7.428 130.182 122.820 -0.110 0.000 2.276 99 A HA 0.633 4.953 4.320 -0.001 0.000 0.316 99 A C -1.175 176.308 177.584 -0.169 0.000 1.229 99 A CA -0.358 51.642 52.037 -0.063 0.000 0.851 99 A CB 0.310 19.291 19.000 -0.031 0.000 1.165 99 A HN 0.540 nan 8.150 nan 0.000 0.513 100 Y N 1.543 121.785 120.300 -0.096 0.000 2.328 100 Y HA 0.491 5.041 4.550 -0.001 0.000 0.337 100 Y C 0.100 175.872 175.900 -0.213 0.000 1.008 100 Y CA -0.353 57.628 58.100 -0.197 0.000 1.129 100 Y CB 1.869 39.973 38.460 -0.592 0.000 1.185 100 Y HN 0.387 nan 8.280 nan 0.000 0.476 101 V N 3.098 123.160 119.914 0.247 0.000 2.588 101 V HA 0.791 4.911 4.120 -0.001 0.000 0.304 101 V C -0.415 175.803 176.094 0.206 0.000 1.042 101 V CA -1.034 61.364 62.300 0.164 0.000 0.877 101 V CB 1.635 33.480 31.823 0.037 0.000 0.996 101 V HN 0.850 nan 8.190 nan 0.000 0.425 102 A N 4.300 127.198 122.820 0.131 0.000 2.317 102 A HA 0.912 5.231 4.320 -0.001 0.000 0.327 102 A C -1.347 176.111 177.584 -0.211 0.000 1.178 102 A CA -0.336 51.726 52.037 0.040 0.000 0.817 102 A CB 0.717 19.749 19.000 0.054 0.000 1.189 102 A HN 0.731 nan 8.150 nan 0.000 0.489 106 D N 1.588 122.081 120.400 0.155 0.000 2.311 106 D HA -0.035 4.605 4.640 -0.001 0.000 0.212 106 D C 2.006 178.353 176.300 0.078 0.000 0.972 106 D CA 1.253 55.347 54.000 0.157 0.000 0.887 106 D CB 0.042 40.992 40.800 0.250 0.000 0.915 106 D HN 0.438 nan 8.370 nan 0.000 0.497 107 L N -0.863 120.320 121.223 -0.066 0.000 2.395 107 L HA 0.016 4.355 4.340 -0.001 0.000 0.218 107 L C 0.223 176.753 176.870 -0.567 0.000 1.130 107 L CA 0.319 54.919 54.840 -0.399 0.000 0.826 107 L CB -0.066 41.565 42.059 -0.714 0.000 0.941 107 L HN -0.109 nan 8.230 nan 0.000 0.451 108 F N -0.395 119.530 119.950 -0.041 0.000 2.450 108 F HA 0.301 4.827 4.527 -0.001 0.000 0.332 108 F C 0.652 176.501 175.800 0.082 0.000 1.093 108 F CA -1.131 56.848 58.000 -0.035 0.000 1.003 108 F CB 1.015 39.852 39.000 -0.272 0.000 1.151 108 F HN -0.193 nan 8.300 nan 0.000 0.474 109 E N 1.626 121.999 120.200 0.288 0.000 2.344 109 E HA 0.110 4.460 4.350 -0.001 0.000 0.270 109 E C -0.818 175.918 176.600 0.227 0.000 1.021 109 E CA -0.526 55.990 56.400 0.194 0.000 0.887 109 E CB 0.562 30.327 29.700 0.108 0.000 0.997 109 E HN 0.510 nan 8.360 nan 0.000 0.429 110 E N 2.424 122.683 120.200 0.098 0.000 2.415 110 E HA 0.190 4.539 4.350 -0.001 0.000 0.263 110 E C 0.867 177.205 176.600 -0.436 0.000 0.995 110 E CA 1.166 57.502 56.400 -0.107 0.000 0.915 110 E CB 0.627 30.279 29.700 -0.080 0.000 0.951 110 E HN 0.810 nan 8.360 nan 0.000 0.449 111 G N 2.611 110.711 108.800 -1.166 0.000 2.168 111 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.263 111 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.263 111 G C 0.347 174.735 174.900 -0.854 0.000 0.977 111 G CA 0.465 44.642 45.100 -1.540 0.000 0.659 111 G HN 0.555 nan 8.290 nan 0.000 0.533 112 S N -0.371 115.105 115.700 -0.373 0.000 2.601 112 S HA 0.538 5.007 4.470 -0.001 0.000 0.312 112 S C 1.495 176.257 174.600 0.270 0.000 1.107 112 S CA 0.105 58.333 58.200 0.047 0.000 1.129 112 S CB 1.292 64.525 63.200 0.055 0.000 0.982 112 S HN 0.579 nan 8.310 nan 0.000 0.469 113 V N 4.896 124.956 119.914 0.244 0.000 2.490 113 V HA -0.115 4.005 4.120 -0.001 0.000 0.250 113 V C 2.569 178.529 176.094 -0.223 0.000 1.061 113 V CA 2.325 64.564 62.300 -0.101 0.000 1.064 113 V CB -0.987 30.509 31.823 -0.546 0.000 0.670 113 V HN 0.832 nan 8.190 nan 0.000 0.461 114 T N 0.062 114.565 114.554 -0.085 0.000 2.720 114 T HA -0.236 4.113 4.350 -0.001 0.000 0.268 114 T C 1.930 176.700 174.700 0.117 0.000 1.037 114 T CA 1.907 64.019 62.100 0.021 0.000 1.144 114 T CB -0.449 68.477 68.868 0.097 0.000 0.864 114 T HN 0.581 nan 8.240 nan 0.000 0.444 115 N N 0.441 119.231 118.700 0.151 0.000 2.188 115 N HA -0.055 4.685 4.740 -0.001 0.000 0.184 115 N C 2.095 177.775 175.510 0.283 0.000 1.018 115 N CA 0.933 54.098 53.050 0.193 0.000 0.858 115 N CB -0.188 38.414 38.487 0.192 0.000 0.989 115 N HN 0.392 nan 8.380 nan 0.000 0.426 116 M N -0.207 119.602 119.600 0.348 0.000 2.067 116 M HA -0.167 4.313 4.480 -0.001 0.000 0.260 116 M C 1.535 178.024 176.300 0.315 0.000 1.069 116 M CA 1.516 57.039 55.300 0.371 0.000 1.117 116 M CB -0.186 32.541 32.600 0.212 0.000 1.334 116 M HN 0.016 nan 8.290 nan 0.000 0.407 117 F N 0.617 120.566 119.950 -0.001 0.000 2.126 117 F HA -0.193 4.333 4.527 -0.001 0.000 0.299 117 F C 2.561 178.388 175.800 0.045 0.000 1.096 117 F CA 1.830 59.829 58.000 -0.003 0.000 1.255 117 F CB -1.417 37.566 39.000 -0.029 0.000 0.997 117 F HN 0.199 nan 8.300 nan 0.000 0.479 118 T N -1.122 113.578 114.554 0.243 0.000 2.720 118 T HA -0.178 4.172 4.350 -0.001 0.000 0.268 118 T C 2.362 177.123 174.700 0.101 0.000 1.037 118 T CA 1.722 63.914 62.100 0.153 0.000 1.144 118 T CB -0.451 68.493 68.868 0.128 0.000 0.864 118 T HN 0.157 nan 8.240 nan 0.000 0.444 119 S N 0.772 116.521 115.700 0.082 0.000 2.338 119 S HA 0.067 4.536 4.470 -0.001 0.000 0.218 119 S C 2.061 176.673 174.600 0.021 0.000 1.032 119 S CA 0.909 59.114 58.200 0.007 0.000 0.999 119 S CB -0.322 62.813 63.200 -0.108 0.000 0.905 119 S HN 0.392 nan 8.310 nan 0.000 0.439 120 I N 1.266 121.841 120.570 0.008 0.000 2.353 120 I HA -0.049 4.120 4.170 -0.001 0.000 0.248 120 I C 1.555 177.800 176.117 0.213 0.000 1.119 120 I CA 0.916 62.237 61.300 0.035 0.000 1.417 120 I CB 0.007 37.945 38.000 -0.103 0.000 1.078 120 I HN 0.250 nan 8.210 nan 0.000 0.421 121 V N -2.768 117.208 119.914 0.104 0.000 3.159 121 V HA 0.477 4.596 4.120 -0.001 0.000 0.333 121 V C 1.502 177.669 176.094 0.123 0.000 1.424 121 V CA 0.241 62.637 62.300 0.160 0.000 1.125 121 V CB -0.375 31.314 31.823 -0.223 0.000 1.075 121 V HN 0.221 nan 8.190 nan 0.000 0.482 122 G N 1.862 110.744 108.800 0.137 0.000 2.464 122 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.214 122 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.214 122 G C 1.207 176.198 174.900 0.151 0.000 1.218 122 G CA 1.346 46.519 45.100 0.122 0.000 0.794 122 G HN 0.549 nan 8.290 nan 0.000 0.542 123 N N -0.346 118.460 118.700 0.177 0.000 2.382 123 N HA -0.001 4.738 4.740 -0.001 0.000 0.200 123 N C 2.344 178.026 175.510 0.286 0.000 1.122 123 N CA 0.950 54.128 53.050 0.213 0.000 0.870 123 N CB 0.225 38.834 38.487 0.204 0.000 1.176 123 N HN 0.280 nan 8.380 nan 0.000 0.474 124 V N -0.819 119.208 119.914 0.189 0.000 2.469 124 V HA -0.115 4.005 4.120 -0.001 0.000 0.251 124 V C 1.745 177.858 176.094 0.031 0.000 1.064 124 V CA 1.342 63.627 62.300 -0.025 0.000 1.066 124 V CB -1.290 30.313 31.823 -0.366 0.000 0.667 124 V HN -0.066 nan 8.190 nan 0.000 0.461 125 F N 2.490 122.469 119.950 0.049 0.000 2.494 125 F HA 0.209 4.735 4.527 -0.001 0.000 0.298 125 F C 2.291 178.201 175.800 0.184 0.000 1.106 125 F CA 1.263 59.322 58.000 0.099 0.000 1.452 125 F CB -0.754 38.293 39.000 0.078 0.000 1.085 125 F HN 0.360 nan 8.300 nan 0.000 0.569 126 G N -1.938 107.056 108.800 0.323 0.000 3.159 126 G HA2 0.040 3.999 3.960 -0.001 0.000 0.232 126 G HA3 0.040 3.999 3.960 -0.001 0.000 0.232 126 G C 0.152 175.148 174.900 0.159 0.000 1.116 126 G CA -0.239 44.990 45.100 0.215 0.000 0.767 126 G HN 0.018 nan 8.290 nan 0.000 0.547 127 F N 1.564 121.517 119.950 0.006 0.000 2.608 127 F HA 0.176 4.703 4.527 -0.001 0.000 0.380 127 F C 1.795 177.586 175.800 -0.016 0.000 1.083 127 F CA 0.213 58.199 58.000 -0.024 0.000 1.266 127 F CB 1.038 39.993 39.000 -0.075 0.000 1.076 127 F HN -0.052 nan 8.300 nan 0.000 0.574 128 K N 2.814 123.180 120.400 -0.057 0.000 2.103 128 K HA -0.189 4.131 4.320 -0.001 0.000 0.207 128 K C 1.970 178.601 176.600 0.051 0.000 1.048 128 K CA 1.413 57.688 56.287 -0.019 0.000 0.930 128 K CB -0.176 32.277 32.500 -0.079 0.000 0.716 128 K HN 0.726 nan 8.250 nan 0.000 0.444 129 A N 0.942 123.836 122.820 0.124 0.000 2.172 129 A HA -0.001 4.319 4.320 -0.001 0.000 0.216 129 A C 0.600 178.228 177.584 0.073 0.000 1.154 129 A CA 0.622 52.727 52.037 0.113 0.000 0.701 129 A CB -0.486 18.617 19.000 0.172 0.000 0.789 129 A HN 0.217 nan 8.150 nan 0.000 0.465 130 L N -5.402 115.869 121.223 0.079 0.000 2.341 130 L HA 0.662 5.001 4.340 -0.001 0.000 0.267 130 L C 0.584 177.484 176.870 0.051 0.000 1.009 130 L CA -0.782 54.081 54.840 0.037 0.000 0.819 130 L CB 1.370 43.416 42.059 -0.021 0.000 1.323 130 L HN -0.016 nan 8.230 nan 0.000 0.425 131 R N 1.191 121.720 120.500 0.048 0.000 2.223 131 R HA 0.685 5.024 4.340 -0.001 0.000 0.198 131 R C 0.010 176.357 176.300 0.078 0.000 0.984 131 R CA 0.643 56.772 56.100 0.049 0.000 1.018 131 R CB 0.451 30.775 30.300 0.039 0.000 0.945 131 R HN 0.845 nan 8.270 nan 0.000 0.479 132 A N 0.700 123.589 122.820 0.116 0.000 2.608 132 A HA 0.614 4.933 4.320 -0.001 0.000 0.292 132 A C -2.123 175.549 177.584 0.146 0.000 1.066 132 A CA -0.631 51.560 52.037 0.258 0.000 0.676 132 A CB 1.617 20.743 19.000 0.210 0.000 1.277 132 A HN 0.033 nan 8.150 nan 0.000 0.413 133 L N 0.430 121.725 121.223 0.121 0.000 2.513 133 L HA 0.781 5.121 4.340 -0.001 0.000 0.261 133 L C -0.839 175.939 176.870 -0.154 0.000 0.945 133 L CA -0.098 54.615 54.840 -0.211 0.000 0.848 133 L CB 1.988 43.641 42.059 -0.676 0.000 1.334 133 L HN 0.823 nan 8.230 nan 0.000 0.407 134 R N 3.869 124.374 120.500 0.007 0.000 2.515 134 R HA 0.516 4.855 4.340 -0.001 0.000 0.291 134 R C -1.841 174.544 176.300 0.140 0.000 1.046 134 R CA -0.880 55.305 56.100 0.141 0.000 0.914 134 R CB 1.821 32.177 30.300 0.094 0.000 1.191 134 R HN 0.671 nan 8.270 nan 0.000 0.435 135 L N 4.312 125.654 121.223 0.198 0.000 2.313 135 L HA 0.222 4.562 4.340 -0.001 0.000 0.282 135 L C 0.823 177.603 176.870 -0.150 0.000 1.092 135 L CA 0.665 55.438 54.840 -0.112 0.000 0.831 135 L CB 0.962 42.952 42.059 -0.116 0.000 1.159 135 L HN 0.665 nan 8.230 nan 0.000 0.442 136 E N 2.228 122.233 120.200 -0.326 0.000 2.201 136 E HA 0.130 4.480 4.350 -0.001 0.000 0.193 136 E C -0.325 176.056 176.600 -0.364 0.000 0.957 136 E CA 0.412 56.585 56.400 -0.379 0.000 0.858 136 E CB 0.516 29.736 29.700 -0.801 0.000 0.816 136 E HN 0.690 nan 8.360 nan 0.000 0.475 137 D N -0.950 119.231 120.400 -0.366 0.000 2.623 137 D HA 0.404 5.044 4.640 -0.001 0.000 0.241 137 D C -1.455 174.891 176.300 0.077 0.000 1.241 137 D CA -0.450 53.495 54.000 -0.092 0.000 0.788 137 D CB 1.558 42.332 40.800 -0.044 0.000 1.413 137 D HN -0.147 nan 8.370 nan 0.000 0.429 138 L N 1.377 122.665 121.223 0.108 0.000 2.386 138 L HA 0.519 4.859 4.340 -0.001 0.000 0.271 138 L C -0.193 176.594 176.870 -0.138 0.000 0.993 138 L CA -0.925 53.891 54.840 -0.041 0.000 0.819 138 L CB 2.206 44.193 42.059 -0.121 0.000 1.294 138 L HN 0.173 nan 8.230 nan 0.000 0.414 139 R N 4.275 124.464 120.500 -0.518 0.000 2.215 139 R HA 0.384 4.723 4.340 -0.001 0.000 0.337 139 R C -0.944 175.139 176.300 -0.361 0.000 1.010 139 R CA -0.660 55.139 56.100 -0.501 0.000 0.871 139 R CB 0.493 30.306 30.300 -0.810 0.000 1.134 139 R HN 0.430 nan 8.270 nan 0.000 0.477 140 I N 7.557 127.925 120.570 -0.336 0.000 2.301 140 I HA 0.279 4.448 4.170 -0.001 0.000 0.292 140 I C -1.949 174.019 176.117 -0.248 0.000 1.046 140 I CA -2.712 58.425 61.300 -0.273 0.000 1.282 140 I CB 0.921 38.733 38.000 -0.314 0.000 1.409 140 I HN 0.246 nan 8.210 nan 0.000 0.484 141 P HA 0.250 nan 4.420 nan 0.000 0.274 141 P C -2.271 175.008 177.300 -0.034 0.000 1.231 141 P CA -1.536 61.510 63.100 -0.091 0.000 0.790 141 P CB 0.470 32.144 31.700 -0.043 0.000 0.951 142 P HA -0.184 nan 4.420 nan 0.000 0.217 142 P C 1.468 178.807 177.300 0.066 0.000 1.148 142 P CA 2.061 65.172 63.100 0.019 0.000 0.828 142 P CB -0.457 31.261 31.700 0.030 0.000 0.783 143 A N -1.926 120.940 122.820 0.077 0.000 1.969 143 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 143 A C 2.205 179.898 177.584 0.183 0.000 1.169 143 A CA 1.276 53.377 52.037 0.106 0.000 0.635 143 A CB -1.677 17.377 19.000 0.091 0.000 0.810 143 A HN 0.137 nan 8.150 nan 0.000 0.445 144 Y N 0.036 120.364 120.300 0.046 0.000 2.286 144 Y HA -0.038 4.512 4.550 -0.001 0.000 0.293 144 Y C 2.392 178.426 175.900 0.224 0.000 1.124 144 Y CA 1.070 59.233 58.100 0.106 0.000 1.178 144 Y CB -0.300 38.182 38.460 0.038 0.000 1.010 144 Y HN 0.059 nan 8.280 nan 0.000 0.536 145 V N 0.644 120.637 119.914 0.131 0.000 2.392 145 V HA -0.297 3.823 4.120 -0.001 0.000 0.249 145 V C 2.205 178.401 176.094 0.170 0.000 1.059 145 V CA 1.973 64.332 62.300 0.098 0.000 1.051 145 V CB -0.466 31.399 31.823 0.070 0.000 0.658 145 V HN 0.244 nan 8.190 nan 0.000 0.455 146 K N 0.431 120.901 120.400 0.117 0.000 2.439 146 K HA -0.057 4.263 4.320 -0.001 0.000 0.197 146 K C 2.047 178.672 176.600 0.042 0.000 1.041 146 K CA 1.433 57.771 56.287 0.084 0.000 0.970 146 K CB -0.631 31.907 32.500 0.065 0.000 0.773 146 K HN 0.745 nan 8.250 nan 0.000 0.479 147 T N -2.128 112.424 114.554 -0.003 0.000 3.100 147 T HA 0.098 4.447 4.350 -0.001 0.000 0.253 147 T C 0.509 175.012 174.700 -0.328 0.000 1.118 147 T CA -0.169 61.821 62.100 -0.184 0.000 1.058 147 T CB -0.224 68.461 68.868 -0.306 0.000 0.953 147 T HN -0.170 nan 8.240 nan 0.000 0.515 148 F N 0.516 120.372 119.950 -0.157 0.000 2.422 148 F HA 0.523 5.050 4.527 -0.001 0.000 0.333 148 F C 1.383 177.134 175.800 -0.081 0.000 1.095 148 F CA -1.298 56.623 58.000 -0.132 0.000 1.038 148 F CB 1.543 40.454 39.000 -0.149 0.000 1.156 148 F HN -0.261 nan 8.300 nan 0.000 0.483 149 V N 2.294 122.252 119.914 0.074 0.000 2.343 149 V HA -0.019 4.101 4.120 -0.001 0.000 0.247 149 V C 1.371 177.486 176.094 0.034 0.000 1.051 149 V CA 1.584 63.900 62.300 0.027 0.000 1.036 149 V CB -1.327 30.491 31.823 -0.008 0.000 0.654 149 V HN 1.155 nan 8.190 nan 0.000 0.451 153 H N -0.744 118.304 119.070 -0.037 0.000 1.955 153 H HA 0.483 5.039 4.556 -0.001 0.000 0.196 153 H C 1.022 176.340 175.328 -0.017 0.000 0.891 153 H CA 1.179 57.215 56.048 -0.020 0.000 1.001 153 H CB 0.480 30.234 29.762 -0.013 0.000 1.195 153 H HN 0.282 nan 8.280 nan 0.000 0.384 154 G N 1.334 110.192 108.800 0.097 0.000 2.746 154 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.685 154 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.685 154 G C 0.892 175.835 174.900 0.071 0.000 1.350 154 G CA -0.060 45.065 45.100 0.042 0.000 0.837 154 G HN 0.208 nan 8.290 nan 0.000 0.564 155 I N 0.253 120.850 120.570 0.045 0.000 2.087 155 I HA -0.327 3.843 4.170 -0.001 0.000 0.240 155 I C 3.000 179.161 176.117 0.073 0.000 1.054 155 I CA 2.615 63.949 61.300 0.056 0.000 1.311 155 I CB -0.530 37.490 38.000 0.034 0.000 1.024 155 I HN 0.687 nan 8.210 nan 0.000 0.402 156 Q N 0.416 120.260 119.800 0.074 0.000 2.030 156 Q HA -0.169 4.170 4.340 -0.001 0.000 0.204 156 Q C 2.302 178.363 176.000 0.102 0.000 0.986 156 Q CA 1.849 57.709 55.803 0.095 0.000 0.843 156 Q CB -0.564 28.223 28.738 0.082 0.000 0.904 156 Q HN 0.373 nan 8.270 nan 0.000 0.420 157 V N 0.751 120.720 119.914 0.093 0.000 2.407 157 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 157 V C 2.193 178.321 176.094 0.057 0.000 1.055 157 V CA 2.021 64.376 62.300 0.091 0.000 1.049 157 V CB -0.589 31.310 31.823 0.127 0.000 0.662 157 V HN 0.441 nan 8.190 nan 0.000 0.455 158 E N 0.318 120.557 120.200 0.065 0.000 2.058 158 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 158 E C 2.495 179.108 176.600 0.021 0.000 0.997 158 E CA 1.448 57.874 56.400 0.044 0.000 0.801 158 E CB -0.065 29.699 29.700 0.107 0.000 0.746 158 E HN 0.519 nan 8.360 nan 0.000 0.450 159 R N 0.344 120.851 120.500 0.011 0.000 2.105 159 R HA -0.140 4.199 4.340 -0.001 0.000 0.239 159 R C 2.001 178.186 176.300 -0.191 0.000 1.135 159 R CA 1.555 57.577 56.100 -0.130 0.000 0.967 159 R CB -0.187 30.077 30.300 -0.059 0.000 0.861 159 R HN 0.263 nan 8.270 nan 0.000 0.442 160 D N 0.461 120.887 120.400 0.044 0.000 2.144 160 D HA -0.117 4.523 4.640 -0.001 0.000 0.200 160 D C 1.695 178.022 176.300 0.046 0.000 0.978 160 D CA 1.206 55.285 54.000 0.131 0.000 0.833 160 D CB -0.019 40.875 40.800 0.156 0.000 0.961 160 D HN 0.201 nan 8.370 nan 0.000 0.470 161 K N 0.090 120.492 120.400 0.002 0.000 2.057 161 K HA 0.016 4.335 4.320 -0.001 0.000 0.206 161 K C 2.132 178.723 176.600 -0.015 0.000 1.050 161 K CA 0.575 56.854 56.287 -0.014 0.000 0.935 161 K CB -0.012 32.450 32.500 -0.063 0.000 0.715 161 K HN 0.151 nan 8.250 nan 0.000 0.439 162 L N 0.349 121.548 121.223 -0.041 0.000 2.418 162 L HA 0.012 4.351 4.340 -0.001 0.000 0.218 162 L C 0.628 177.432 176.870 -0.111 0.000 1.125 162 L CA 0.088 54.899 54.840 -0.049 0.000 0.835 162 L CB -0.435 41.609 42.059 -0.026 0.000 0.953 162 L HN 0.383 nan 8.230 nan 0.000 0.454 163 N N 1.221 119.816 118.700 -0.176 0.000 2.758 163 N HA -0.177 4.562 4.740 -0.001 0.000 0.248 163 N C -0.481 174.798 175.510 -0.385 0.000 1.076 163 N CA 0.402 53.339 53.050 -0.188 0.000 0.696 163 N CB -0.386 38.103 38.487 0.002 0.000 0.979 163 N HN 0.375 nan 8.380 nan 0.000 0.550 164 K N 1.368 121.332 120.400 -0.726 0.000 2.413 164 K HA 0.411 4.730 4.320 -0.001 0.000 0.257 164 K C -1.459 174.717 176.600 -0.707 0.000 0.946 164 K CA -0.344 55.641 56.287 -0.503 0.000 0.823 164 K CB 1.097 33.431 32.500 -0.277 0.000 1.109 164 K HN 0.107 nan 8.250 nan 0.000 0.427 165 Y N -0.603 119.702 120.300 0.008 0.000 2.562 165 Y HA 0.404 4.954 4.550 -0.001 0.000 0.345 165 Y C 0.964 176.869 175.900 0.009 0.000 1.045 165 Y CA -0.754 57.353 58.100 0.013 0.000 1.028 165 Y CB 2.524 40.992 38.460 0.013 0.000 1.297 165 Y HN 0.770 nan 8.280 nan 0.000 0.463 166 G N 1.534 110.445 108.800 0.185 0.000 2.143 166 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.249 166 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.249 166 G C -0.210 174.730 174.900 0.068 0.000 0.981 166 G CA 0.325 45.491 45.100 0.109 0.000 0.665 166 G HN 0.892 nan 8.290 nan 0.000 0.528 167 R N -1.497 119.037 120.500 0.056 0.000 2.733 167 R HA 0.656 4.996 4.340 -0.001 0.000 0.272 167 R C 0.420 176.739 176.300 0.032 0.000 1.029 167 R CA -0.544 55.580 56.100 0.039 0.000 0.888 167 R CB 0.159 30.474 30.300 0.025 0.000 1.251 167 R HN 0.953 nan 8.270 nan 0.000 0.464 168 G N 1.294 110.115 108.800 0.035 0.000 2.554 168 G HA2 0.318 4.277 3.960 -0.001 0.000 0.238 168 G HA3 0.318 4.277 3.960 -0.001 0.000 0.238 168 G C -0.104 174.804 174.900 0.014 0.000 1.259 168 G CA -0.778 44.338 45.100 0.026 0.000 0.843 168 G HN 0.376 nan 8.290 nan 0.000 0.582 169 L N 0.375 121.605 121.223 0.011 0.000 2.418 169 L HA 0.396 4.735 4.340 -0.001 0.000 0.265 169 L C 0.278 177.181 176.870 0.055 0.000 1.143 169 L CA -0.485 54.366 54.840 0.018 0.000 0.809 169 L CB 1.018 43.137 42.059 0.100 0.000 1.124 169 L HN 0.225 nan 8.230 nan 0.000 0.456 170 L N 1.464 122.707 121.223 0.033 0.000 2.333 170 L HA 0.657 4.997 4.340 -0.001 0.000 0.280 170 L C 0.250 177.189 176.870 0.116 0.000 1.004 170 L CA -0.226 54.671 54.840 0.095 0.000 0.820 170 L CB 1.748 43.836 42.059 0.048 0.000 1.247 170 L HN 0.733 nan 8.230 nan 0.000 0.416 171 G N 1.200 110.101 108.800 0.168 0.000 3.140 171 G HA2 0.649 4.608 3.960 -0.001 0.000 0.271 171 G HA3 0.649 4.608 3.960 -0.001 0.000 0.271 171 G C -1.775 173.179 174.900 0.090 0.000 1.370 171 G CA -0.506 44.665 45.100 0.118 0.000 1.014 171 G HN 0.696 nan 8.290 nan 0.000 0.541 172 C N -0.274 119.020 119.300 -0.009 0.000 3.178 172 C HA 0.607 5.066 4.460 -0.001 0.000 0.428 172 C C -0.332 174.624 174.990 -0.057 0.000 0.967 172 C CA -0.524 58.501 59.018 0.012 0.000 1.205 172 C CB 0.464 28.233 27.740 0.047 0.000 1.584 172 C HN 0.859 nan 8.230 nan 0.000 0.591 173 T N 7.201 121.745 114.554 -0.017 0.000 2.794 173 T HA 0.362 4.712 4.350 -0.001 0.000 0.296 173 T C 0.674 175.372 174.700 -0.004 0.000 0.949 173 T CA -0.214 61.883 62.100 -0.005 0.000 1.101 173 T CB 0.211 69.109 68.868 0.050 0.000 0.905 173 T HN 0.597 nan 8.240 nan 0.000 0.516 174 I N 4.080 124.630 120.570 -0.035 0.000 2.775 174 I HA 0.122 4.291 4.170 -0.001 0.000 0.290 174 I C 0.711 176.813 176.117 -0.025 0.000 1.203 174 I CA 0.372 61.596 61.300 -0.127 0.000 1.433 174 I CB -0.280 37.407 38.000 -0.522 0.000 1.354 174 I HN 0.454 nan 8.210 nan 0.000 0.579 175 K N 6.532 126.916 120.400 -0.025 0.000 2.435 175 K HA 0.570 4.890 4.320 -0.001 0.000 0.251 175 K C -2.414 174.195 176.600 0.015 0.000 0.954 175 K CA -1.704 54.598 56.287 0.025 0.000 0.820 175 K CB 1.487 34.012 32.500 0.043 0.000 1.292 175 K HN 0.258 nan 8.250 nan 0.000 0.436 176 P HA 0.133 nan 4.420 nan 0.000 0.270 176 P C 0.301 177.635 177.300 0.056 0.000 1.223 176 P CA -0.142 62.975 63.100 0.029 0.000 0.785 176 P CB 0.803 32.501 31.700 -0.004 0.000 0.923 177 K N 0.145 120.576 120.400 0.052 0.000 2.020 177 K HA -0.080 4.239 4.320 -0.001 0.000 0.212 177 K C 0.726 177.388 176.600 0.103 0.000 1.050 177 K CA 1.258 57.595 56.287 0.083 0.000 0.929 177 K CB -0.293 32.239 32.500 0.053 0.000 0.714 177 K HN 0.380 nan 8.250 nan 0.000 0.443 178 L N -1.869 119.345 121.223 -0.015 0.000 2.354 178 L HA 0.425 4.765 4.340 -0.001 0.000 0.264 178 L C 0.633 177.189 176.870 -0.524 0.000 1.008 178 L CA -0.366 54.354 54.840 -0.200 0.000 0.819 178 L CB 2.313 44.278 42.059 -0.157 0.000 1.339 178 L HN 0.464 nan 8.230 nan 0.000 0.420 179 G N 1.442 109.500 108.800 -1.237 0.000 2.255 179 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.196 179 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.196 179 G C -0.212 174.511 174.900 -0.296 0.000 0.998 179 G CA -0.626 43.945 45.100 -0.883 0.000 0.656 179 G HN 0.314 nan 8.290 nan 0.000 0.490 180 L N 2.513 123.726 121.223 -0.017 0.000 2.375 180 L HA 0.569 4.909 4.340 -0.001 0.000 0.271 180 L C 1.496 178.572 176.870 0.343 0.000 1.107 180 L CA -0.080 54.876 54.840 0.194 0.000 0.806 180 L CB 1.453 43.692 42.059 0.300 0.000 1.146 180 L HN 0.447 nan 8.230 nan 0.000 0.447 181 S N 1.565 117.410 115.700 0.242 0.000 2.624 181 S HA 0.301 4.771 4.470 -0.001 0.000 0.263 181 S C 1.059 175.781 174.600 0.203 0.000 1.287 181 S CA -0.136 58.191 58.200 0.212 0.000 0.990 181 S CB 1.519 64.790 63.200 0.118 0.000 0.950 181 S HN 0.700 nan 8.310 nan 0.000 0.561 182 A N 1.445 124.367 122.820 0.170 0.000 1.883 182 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 182 A C 2.110 179.742 177.584 0.079 0.000 1.186 182 A CA 2.088 54.263 52.037 0.230 0.000 0.624 182 A CB -1.103 18.113 19.000 0.360 0.000 0.822 182 A HN 0.944 nan 8.150 nan 0.000 0.444 183 K N 0.261 120.489 120.400 -0.288 0.000 2.057 183 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 183 K C 1.612 178.045 176.600 -0.280 0.000 1.049 183 K CA 1.853 57.670 56.287 -0.783 0.000 0.931 183 K CB -0.298 31.768 32.500 -0.724 0.000 0.714 183 K HN 0.415 nan 8.250 nan 0.000 0.440 184 N N -0.467 118.189 118.700 -0.073 0.000 2.309 184 N HA -0.142 4.597 4.740 -0.001 0.000 0.182 184 N C 1.459 177.008 175.510 0.064 0.000 1.018 184 N CA 0.913 53.966 53.050 0.005 0.000 0.876 184 N CB -0.251 38.260 38.487 0.040 0.000 0.972 184 N HN 0.262 nan 8.380 nan 0.000 0.434 185 Y N 1.312 121.618 120.300 0.011 0.000 2.133 185 Y HA -0.087 4.462 4.550 -0.001 0.000 0.287 185 Y C 2.478 178.396 175.900 0.030 0.000 1.134 185 Y CA 1.814 59.947 58.100 0.054 0.000 1.133 185 Y CB -0.667 37.854 38.460 0.103 0.000 0.987 185 Y HN 0.046 nan 8.280 nan 0.000 0.502 186 G N -0.391 108.516 108.800 0.180 0.000 2.440 186 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.218 186 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.218 186 G C 1.766 176.714 174.900 0.079 0.000 1.154 186 G CA 0.981 46.150 45.100 0.115 0.000 0.767 186 G HN 0.345 nan 8.290 nan 0.000 0.552 187 R N 0.613 121.132 120.500 0.032 0.000 2.080 187 R HA -0.063 4.276 4.340 -0.001 0.000 0.236 187 R C 2.863 179.202 176.300 0.065 0.000 1.137 187 R CA 1.781 57.920 56.100 0.065 0.000 0.943 187 R CB -0.524 29.782 30.300 0.011 0.000 0.846 187 R HN 0.273 nan 8.270 nan 0.000 0.431 188 A N 0.248 123.065 122.820 -0.005 0.000 1.908 188 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 188 A C 2.317 179.875 177.584 -0.044 0.000 1.181 188 A CA 1.763 53.770 52.037 -0.050 0.000 0.627 188 A CB -0.602 18.321 19.000 -0.128 0.000 0.818 188 A HN 0.269 nan 8.150 nan 0.000 0.445 189 V N -1.256 118.645 119.914 -0.021 0.000 2.295 189 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 189 V C 2.374 178.505 176.094 0.062 0.000 1.049 189 V CA 2.113 64.428 62.300 0.024 0.000 1.024 189 V CB -1.002 30.838 31.823 0.028 0.000 0.648 189 V HN 0.754 nan 8.190 nan 0.000 0.447 190 Y N 1.529 121.823 120.300 -0.010 0.000 2.145 190 Y HA -0.214 4.336 4.550 -0.001 0.000 0.286 190 Y C 2.552 178.449 175.900 -0.005 0.000 1.145 190 Y CA 1.904 60.003 58.100 -0.002 0.000 1.148 190 Y CB -0.386 38.078 38.460 0.006 0.000 0.981 190 Y HN 0.281 nan 8.280 nan 0.000 0.507 191 E N -0.233 119.750 120.200 -0.362 0.000 2.085 191 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 191 E C 2.505 178.947 176.600 -0.264 0.000 0.994 191 E CA 1.519 57.670 56.400 -0.415 0.000 0.801 191 E CB -1.032 28.549 29.700 -0.198 0.000 0.743 191 E HN 0.556 nan 8.360 nan 0.000 0.453 192 C N 0.847 120.059 119.300 -0.148 0.000 2.413 192 C HA -0.117 4.343 4.460 -0.001 0.000 0.277 192 C C 2.911 177.841 174.990 -0.100 0.000 1.228 192 C CA 0.539 59.499 59.018 -0.096 0.000 1.731 192 C CB -1.205 26.507 27.740 -0.048 0.000 2.042 192 C HN 0.367 nan 8.230 nan 0.000 0.468 193 L N 1.025 122.198 121.223 -0.084 0.000 2.131 193 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 193 L C 2.831 179.651 176.870 -0.083 0.000 1.092 193 L CA 1.662 56.467 54.840 -0.058 0.000 0.759 193 L CB -0.686 41.373 42.059 0.001 0.000 0.903 193 L HN 0.508 nan 8.230 nan 0.000 0.435 194 R N 0.200 120.602 120.500 -0.164 0.000 2.236 194 R HA -0.001 4.338 4.340 -0.001 0.000 0.208 194 R C 1.808 178.034 176.300 -0.124 0.000 1.036 194 R CA 1.047 57.055 56.100 -0.153 0.000 1.001 194 R CB -0.456 29.653 30.300 -0.317 0.000 0.896 194 R HN 0.194 nan 8.270 nan 0.000 0.464 195 G N -0.510 108.210 108.800 -0.133 0.000 3.042 195 G HA2 0.287 4.247 3.960 -0.001 0.000 0.212 195 G HA3 0.287 4.247 3.960 -0.001 0.000 0.212 195 G C 0.840 175.692 174.900 -0.079 0.000 1.166 195 G CA 0.234 45.272 45.100 -0.105 0.000 0.767 195 G HN 0.548 nan 8.290 nan 0.000 0.546 196 G N -0.658 108.098 108.800 -0.073 0.000 2.425 196 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.177 196 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.177 196 G C 0.295 175.152 174.900 -0.073 0.000 0.999 196 G CA -0.362 44.700 45.100 -0.063 0.000 0.723 196 G HN 0.315 nan 8.290 nan 0.000 0.491 197 L N 1.482 122.660 121.223 -0.075 0.000 2.417 197 L HA 0.351 4.691 4.340 -0.001 0.000 0.268 197 L C 1.140 177.933 176.870 -0.129 0.000 1.158 197 L CA -0.552 54.243 54.840 -0.075 0.000 0.819 197 L CB 0.524 42.558 42.059 -0.042 0.000 1.112 197 L HN 0.024 nan 8.230 nan 0.000 0.458 198 D N 1.174 121.443 120.400 -0.217 0.000 2.162 198 D HA 0.023 4.662 4.640 -0.001 0.000 0.205 198 D C -0.060 175.913 176.300 -0.544 0.000 0.964 198 D CA 1.546 55.263 54.000 -0.472 0.000 0.847 198 D CB 0.261 40.611 40.800 -0.750 0.000 0.988 198 D HN 0.142 nan 8.370 nan 0.000 0.480 199 F N 0.340 120.255 119.950 -0.059 0.000 2.563 199 F HA 0.310 4.836 4.527 -0.001 0.000 0.316 199 F C 0.712 176.352 175.800 -0.265 0.000 1.076 199 F CA -1.051 56.842 58.000 -0.178 0.000 0.921 199 F CB 1.784 40.619 39.000 -0.274 0.000 1.209 199 F HN -0.315 nan 8.300 nan 0.000 0.462 203 D N 0.980 121.509 120.400 0.216 0.000 2.368 203 D HA -0.000 4.639 4.640 -0.001 0.000 0.240 203 D C 1.493 177.789 176.300 -0.007 0.000 1.169 203 D CA -0.015 54.045 54.000 0.101 0.000 0.906 203 D CB 1.057 41.928 40.800 0.120 0.000 1.187 203 D HN 0.407 nan 8.370 nan 0.000 0.435 204 E N 2.090 122.171 120.200 -0.198 0.000 2.160 204 E HA -0.254 4.096 4.350 -0.001 0.000 0.195 204 E C 0.737 177.229 176.600 -0.180 0.000 0.991 204 E CA 1.226 57.380 56.400 -0.409 0.000 0.810 204 E CB -0.400 28.658 29.700 -1.069 0.000 0.742 204 E HN 0.493 nan 8.360 nan 0.000 0.466 205 N N 0.943 119.593 118.700 -0.083 0.000 2.280 205 N HA 0.007 4.746 4.740 -0.001 0.000 0.192 205 N C 0.069 175.611 175.510 0.053 0.000 1.109 205 N CA -0.085 52.955 53.050 -0.017 0.000 0.855 205 N CB 0.105 38.592 38.487 0.001 0.000 0.974 205 N HN -0.052 nan 8.380 nan 0.000 0.482 206 V N 1.962 121.924 119.914 0.079 0.000 2.387 206 V HA 0.167 4.287 4.120 -0.001 0.000 0.260 206 V C 0.277 176.415 176.094 0.074 0.000 1.054 206 V CA -0.108 62.263 62.300 0.117 0.000 0.967 206 V CB -0.345 31.562 31.823 0.141 0.000 1.036 206 V HN 0.310 nan 8.190 nan 0.000 0.481 207 N N 2.665 121.392 118.700 0.045 0.000 3.189 207 N HA 0.242 4.982 4.740 -0.001 0.000 0.204 207 N C -0.145 175.385 175.510 0.034 0.000 1.231 207 N CA -0.223 52.844 53.050 0.029 0.000 1.130 207 N CB 0.585 39.066 38.487 -0.009 0.000 1.393 207 N HN 0.518 nan 8.380 nan 0.000 0.540 208 S N 0.121 115.817 115.700 -0.007 0.000 2.603 208 S HA 0.455 4.924 4.470 -0.001 0.000 0.274 208 S C -1.930 172.596 174.600 -0.123 0.000 1.168 208 S CA -0.420 57.776 58.200 -0.007 0.000 0.963 208 S CB 1.320 64.627 63.200 0.178 0.000 1.078 208 S HN 0.252 nan 8.310 nan 0.000 0.477 209 Q N 3.228 122.845 119.800 -0.306 0.000 2.501 209 Q HA 0.492 4.831 4.340 -0.001 0.000 0.288 209 Q C -2.095 173.647 176.000 -0.431 0.000 1.051 209 Q CA -1.758 53.801 55.803 -0.407 0.000 0.788 209 Q CB 1.822 30.137 28.738 -0.705 0.000 1.469 209 Q HN 0.293 nan 8.270 nan 0.000 0.416 210 P HA -0.221 nan 4.420 nan 0.000 0.215 210 P C 0.794 178.018 177.300 -0.127 0.000 1.163 210 P CA 1.617 64.640 63.100 -0.128 0.000 0.894 210 P CB -0.054 31.647 31.700 0.002 0.000 0.791 211 F N -2.043 117.920 119.950 0.021 0.000 2.333 211 F HA 0.111 4.637 4.527 -0.001 0.000 0.300 211 F C 1.071 176.888 175.800 0.028 0.000 1.083 211 F CA 0.484 58.500 58.000 0.027 0.000 1.395 211 F CB -0.794 38.227 39.000 0.035 0.000 1.056 211 F HN -0.127 nan 8.300 nan 0.000 0.529 212 M N 1.117 120.422 119.600 -0.492 0.000 2.310 212 M HA 0.340 4.819 4.480 -0.001 0.000 0.242 212 M C -1.418 174.710 176.300 -0.287 0.000 1.000 212 M CA -0.548 54.606 55.300 -0.243 0.000 0.970 212 M CB 1.024 33.585 32.600 -0.065 0.000 2.191 212 M HN -0.209 nan 8.290 nan 0.000 0.470 213 R N 3.853 124.245 120.500 -0.181 0.000 2.490 213 R HA 0.250 4.590 4.340 -0.001 0.000 0.278 213 R C 1.063 177.252 176.300 -0.186 0.000 1.069 213 R CA -0.175 55.814 56.100 -0.186 0.000 1.080 213 R CB 0.575 30.743 30.300 -0.220 0.000 1.030 213 R HN 0.956 nan 8.270 nan 0.000 0.491 214 W N 4.323 125.493 121.300 -0.217 0.000 2.335 214 W HA -0.177 4.483 4.660 -0.001 0.000 0.311 214 W C 1.223 177.507 176.519 -0.391 0.000 1.213 214 W CA 0.737 57.909 57.345 -0.288 0.000 1.274 214 W CB -0.546 28.673 29.460 -0.402 0.000 1.148 214 W HN 0.570 nan 8.180 nan 0.000 0.498 215 R N 1.062 120.704 120.500 -1.429 0.000 2.081 215 R HA -0.155 4.184 4.340 -0.001 0.000 0.235 215 R C 1.972 177.975 176.300 -0.496 0.000 1.131 215 R CA 2.204 57.548 56.100 -1.259 0.000 0.960 215 R CB -0.451 28.907 30.300 -1.571 0.000 0.856 215 R HN -0.002 nan 8.270 nan 0.000 0.436 216 D N -0.069 120.098 120.400 -0.387 0.000 2.116 216 D HA -0.236 4.403 4.640 -0.001 0.000 0.193 216 D C 1.871 178.167 176.300 -0.007 0.000 0.998 216 D CA 1.257 55.137 54.000 -0.200 0.000 0.836 216 D CB -0.263 40.493 40.800 -0.073 0.000 0.951 216 D HN 0.276 nan 8.370 nan 0.000 0.449 217 R N -0.231 120.319 120.500 0.085 0.000 2.073 217 R HA -0.154 4.186 4.340 -0.001 0.000 0.234 217 R C 2.322 178.809 176.300 0.312 0.000 1.134 217 R CA 1.072 57.303 56.100 0.218 0.000 0.952 217 R CB -0.338 30.042 30.300 0.134 0.000 0.850 217 R HN 0.033 nan 8.270 nan 0.000 0.433 218 F N 0.729 120.698 119.950 0.031 0.000 2.126 218 F HA -0.171 4.355 4.527 -0.001 0.000 0.299 218 F C 2.085 177.882 175.800 -0.004 0.000 1.096 218 F CA 0.945 58.980 58.000 0.059 0.000 1.255 218 F CB -0.729 38.358 39.000 0.145 0.000 0.997 218 F HN 0.057 nan 8.300 nan 0.000 0.479 219 L N -1.609 119.671 121.223 0.095 0.000 2.056 219 L HA -0.161 4.179 4.340 -0.001 0.000 0.207 219 L C 2.265 179.093 176.870 -0.070 0.000 1.078 219 L CA 1.467 56.266 54.840 -0.068 0.000 0.749 219 L CB -1.010 40.890 42.059 -0.266 0.000 0.901 219 L HN -0.051 nan 8.230 nan 0.000 0.433 220 F N -1.514 118.467 119.950 0.052 0.000 2.186 220 F HA -0.129 4.397 4.527 -0.001 0.000 0.299 220 F C 2.387 178.198 175.800 0.018 0.000 1.090 220 F CA 0.821 58.845 58.000 0.040 0.000 1.307 220 F CB -1.000 38.032 39.000 0.054 0.000 1.019 220 F HN -0.186 nan 8.300 nan 0.000 0.489 221 V N -0.241 119.775 119.914 0.170 0.000 2.358 221 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 221 V C 2.597 178.654 176.094 -0.061 0.000 1.047 221 V CA 1.583 63.875 62.300 -0.014 0.000 1.035 221 V CB -1.273 30.418 31.823 -0.220 0.000 0.658 221 V HN 0.326 nan 8.190 nan 0.000 0.452 222 A N -0.292 122.502 122.820 -0.044 0.000 1.892 222 A HA -0.326 3.993 4.320 -0.001 0.000 0.218 222 A C 2.288 179.846 177.584 -0.043 0.000 1.188 222 A CA 2.275 54.248 52.037 -0.107 0.000 0.631 222 A CB -0.600 18.428 19.000 0.046 0.000 0.822 222 A HN 0.638 nan 8.150 nan 0.000 0.447 223 E N -0.241 120.013 120.200 0.091 0.000 2.085 223 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 223 E C 2.145 178.791 176.600 0.076 0.000 0.994 223 E CA 1.137 57.616 56.400 0.133 0.000 0.801 223 E CB -0.271 29.519 29.700 0.150 0.000 0.743 223 E HN 0.549 nan 8.360 nan 0.000 0.453 224 A N 1.000 123.856 122.820 0.059 0.000 1.902 224 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 224 A C 2.168 179.795 177.584 0.071 0.000 1.181 224 A CA 1.281 53.365 52.037 0.079 0.000 0.623 224 A CB -0.580 18.488 19.000 0.114 0.000 0.818 224 A HN 0.328 nan 8.150 nan 0.000 0.443 225 I N -1.762 118.772 120.570 -0.061 0.000 2.179 225 I HA -0.279 3.890 4.170 -0.001 0.000 0.242 225 I C 2.368 178.436 176.117 -0.083 0.000 1.088 225 I CA 1.448 62.668 61.300 -0.132 0.000 1.357 225 I CB -0.399 37.388 38.000 -0.355 0.000 1.051 225 I HN 0.389 nan 8.210 nan 0.000 0.409 226 Y N 0.724 121.064 120.300 0.068 0.000 2.242 226 Y HA -0.198 4.351 4.550 -0.001 0.000 0.291 226 Y C 2.526 178.451 175.900 0.043 0.000 1.137 226 Y CA 1.023 59.153 58.100 0.049 0.000 1.181 226 Y CB -0.735 37.745 38.460 0.035 0.000 0.989 226 Y HN 0.087 nan 8.280 nan 0.000 0.527 227 K N 0.280 120.777 120.400 0.161 0.000 2.026 227 K HA -0.172 4.148 4.320 -0.001 0.000 0.208 227 K C 2.297 178.998 176.600 0.169 0.000 1.048 227 K CA 1.305 57.632 56.287 0.067 0.000 0.929 227 K CB -0.289 32.111 32.500 -0.166 0.000 0.713 227 K HN 0.233 nan 8.250 nan 0.000 0.439 228 A N 0.954 123.936 122.820 0.270 0.000 1.930 228 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 228 A C 2.063 179.737 177.584 0.150 0.000 1.175 228 A CA 1.575 53.779 52.037 0.278 0.000 0.627 228 A CB -0.545 18.590 19.000 0.225 0.000 0.815 228 A HN 0.562 nan 8.150 nan 0.000 0.443 229 Q N -0.574 119.308 119.800 0.135 0.000 2.079 229 Q HA -0.095 4.244 4.340 -0.001 0.000 0.200 229 Q C 2.137 178.199 176.000 0.104 0.000 0.974 229 Q CA 1.469 57.340 55.803 0.113 0.000 0.840 229 Q CB -0.315 28.515 28.738 0.152 0.000 0.898 229 Q HN 0.605 nan 8.270 nan 0.000 0.430 230 A N 0.553 123.442 122.820 0.116 0.000 1.969 230 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 230 A C 1.833 179.463 177.584 0.076 0.000 1.169 230 A CA 1.475 53.562 52.037 0.084 0.000 0.635 230 A CB -0.501 18.543 19.000 0.074 0.000 0.810 230 A HN 0.598 nan 8.150 nan 0.000 0.445 231 E N -0.313 119.946 120.200 0.099 0.000 2.107 231 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 231 E C 1.947 178.587 176.600 0.066 0.000 0.982 231 E CA 1.663 58.120 56.400 0.095 0.000 0.809 231 E CB -0.006 29.787 29.700 0.154 0.000 0.756 231 E HN 0.720 nan 8.360 nan 0.000 0.459 232 T N -4.256 110.334 114.554 0.060 0.000 3.023 232 T HA 0.279 4.629 4.350 -0.001 0.000 0.249 232 T C 1.570 176.288 174.700 0.030 0.000 1.050 232 T CA 0.652 62.773 62.100 0.035 0.000 1.088 232 T CB 0.632 69.513 68.868 0.020 0.000 0.946 232 T HN 0.298 nan 8.240 nan 0.000 0.480 233 G N 1.226 110.048 108.800 0.037 0.000 2.176 233 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.253 233 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.253 233 G C -0.229 174.685 174.900 0.023 0.000 0.979 233 G CA 0.146 45.265 45.100 0.032 0.000 0.641 233 G HN 0.669 nan 8.290 nan 0.000 0.530 234 E N -0.091 120.117 120.200 0.014 0.000 2.191 234 E HA 0.527 4.876 4.350 -0.001 0.000 0.274 234 E C 0.356 176.953 176.600 -0.005 0.000 0.948 234 E CA -0.999 55.397 56.400 -0.006 0.000 0.802 234 E CB 2.496 32.178 29.700 -0.030 0.000 1.137 234 E HN 0.082 nan 8.360 nan 0.000 0.397 235 V N 3.719 123.624 119.914 -0.015 0.000 2.694 235 V HA -0.042 4.078 4.120 -0.001 0.000 0.306 235 V C 0.318 176.384 176.094 -0.046 0.000 1.054 235 V CA 0.575 62.872 62.300 -0.005 0.000 1.161 235 V CB -0.050 31.769 31.823 -0.007 0.000 0.916 235 V HN 0.526 nan 8.190 nan 0.000 0.490 236 K N 2.959 123.358 120.400 -0.002 0.000 2.385 236 K HA 0.804 5.123 4.320 -0.001 0.000 0.248 236 K C 0.008 176.650 176.600 0.071 0.000 0.955 236 K CA -0.382 55.892 56.287 -0.022 0.000 0.816 236 K CB 2.509 35.011 32.500 0.003 0.000 1.250 236 K HN 0.848 nan 8.250 nan 0.000 0.434 237 G N 0.195 109.105 108.800 0.184 0.000 2.695 237 G HA2 0.437 4.396 3.960 -0.001 0.000 0.290 237 G HA3 0.437 4.396 3.960 -0.001 0.000 0.290 237 G C -1.842 173.264 174.900 0.343 0.000 1.410 237 G CA -0.232 45.079 45.100 0.351 0.000 0.844 237 G HN 0.552 nan 8.290 nan 0.000 0.478 238 H N -0.064 119.066 119.070 0.100 0.000 2.966 238 H HA 0.308 4.863 4.556 -0.001 0.000 0.347 238 H C -1.328 173.991 175.328 -0.016 0.000 1.048 238 H CA -0.607 55.418 56.048 -0.038 0.000 1.295 238 H CB 1.449 31.193 29.762 -0.030 0.000 1.744 238 H HN 0.369 nan 8.280 nan 0.000 0.513 239 Y N 5.473 125.526 120.300 -0.412 0.000 2.640 239 Y HA 0.152 4.702 4.550 -0.001 0.000 0.355 239 Y C 0.754 176.567 175.900 -0.144 0.000 1.088 239 Y CA -0.645 57.276 58.100 -0.299 0.000 1.443 239 Y CB -0.595 37.621 38.460 -0.406 0.000 1.224 239 Y HN 0.309 nan 8.280 nan 0.000 0.516 240 L N 3.488 124.756 121.223 0.076 0.000 2.367 240 L HA 0.145 4.485 4.340 -0.001 0.000 0.275 240 L C 0.699 177.587 176.870 0.029 0.000 1.129 240 L CA 0.051 54.842 54.840 -0.082 0.000 0.839 240 L CB 0.478 42.099 42.059 -0.730 0.000 1.133 240 L HN 0.630 nan 8.230 nan 0.000 0.453 241 N N 1.723 120.525 118.700 0.170 0.000 2.411 241 N HA 0.236 4.976 4.740 -0.001 0.000 0.259 241 N C 0.445 176.085 175.510 0.218 0.000 1.103 241 N CA -0.148 53.013 53.050 0.185 0.000 0.954 241 N CB 1.150 39.732 38.487 0.159 0.000 1.085 241 N HN 0.765 nan 8.380 nan 0.000 0.485 242 A N 2.700 125.609 122.820 0.149 0.000 2.308 242 A HA 0.087 4.406 4.320 -0.001 0.000 0.217 242 A C 0.653 178.254 177.584 0.029 0.000 1.216 242 A CA -0.030 52.041 52.037 0.057 0.000 0.864 242 A CB 0.025 19.026 19.000 0.001 0.000 0.902 242 A HN 0.597 nan 8.150 nan 0.000 0.499 243 T N 1.750 116.379 114.554 0.126 0.000 2.908 243 T HA 0.439 4.788 4.350 -0.001 0.000 0.301 243 T C 0.245 174.942 174.700 -0.006 0.000 1.019 243 T CA 0.941 63.117 62.100 0.127 0.000 1.152 243 T CB 0.689 69.577 68.868 0.034 0.000 0.966 243 T HN 0.737 nan 8.240 nan 0.000 0.540 244 A N 2.318 125.128 122.820 -0.017 0.000 2.568 244 A HA 0.813 5.133 4.320 -0.001 0.000 0.291 244 A C 1.281 178.833 177.584 -0.053 0.000 1.159 244 A CA -0.281 51.708 52.037 -0.080 0.000 0.679 244 A CB 0.601 19.504 19.000 -0.161 0.000 1.285 244 A HN 0.756 nan 8.150 nan 0.000 0.428 245 G N -0.748 108.015 108.800 -0.062 0.000 2.403 245 G HA2 0.332 4.291 3.960 -0.001 0.000 0.216 245 G HA3 0.332 4.291 3.960 -0.001 0.000 0.216 245 G C 0.730 175.605 174.900 -0.042 0.000 1.154 245 G CA 1.814 46.887 45.100 -0.045 0.000 0.784 245 G HN 1.567 nan 8.290 nan 0.000 0.538 246 T N -3.938 110.582 114.554 -0.057 0.000 2.916 246 T HA 0.329 4.678 4.350 -0.001 0.000 0.292 246 T C 0.960 175.618 174.700 -0.071 0.000 1.055 246 T CA -0.310 61.758 62.100 -0.053 0.000 1.009 246 T CB 1.464 70.303 68.868 -0.049 0.000 1.118 246 T HN -0.057 nan 8.240 nan 0.000 0.497 247 C N 0.757 120.020 119.300 -0.062 0.000 2.425 247 C HA -0.023 4.436 4.460 -0.001 0.000 0.277 247 C C 2.651 177.577 174.990 -0.107 0.000 1.280 247 C CA 0.894 59.863 59.018 -0.081 0.000 1.744 247 C CB -1.338 26.366 27.740 -0.060 0.000 1.989 247 C HN 1.018 nan 8.230 nan 0.000 0.491 248 E N 0.869 121.016 120.200 -0.089 0.000 2.077 248 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 248 E C 2.227 178.749 176.600 -0.130 0.000 0.989 248 E CA 1.037 57.380 56.400 -0.094 0.000 0.800 248 E CB -0.291 29.372 29.700 -0.062 0.000 0.746 248 E HN 0.531 nan 8.360 nan 0.000 0.452 249 E N 0.089 120.206 120.200 -0.140 0.000 2.072 249 E HA -0.146 4.204 4.350 -0.001 0.000 0.191 249 E C 2.019 178.435 176.600 -0.307 0.000 0.985 249 E CA 0.676 56.952 56.400 -0.206 0.000 0.801 249 E CB -0.259 29.333 29.700 -0.180 0.000 0.750 249 E HN 0.315 nan 8.360 nan 0.000 0.452 250 M N -0.114 119.341 119.600 -0.242 0.000 2.073 250 M HA -0.218 4.262 4.480 -0.001 0.000 0.258 250 M C 2.013 178.132 176.300 -0.300 0.000 1.070 250 M CA 1.473 56.620 55.300 -0.255 0.000 1.103 250 M CB -0.033 32.449 32.600 -0.197 0.000 1.321 250 M HN 0.049 nan 8.290 nan 0.000 0.405 251 M N -0.054 119.378 119.600 -0.281 0.000 2.159 251 M HA -0.190 4.289 4.480 -0.001 0.000 0.263 251 M C 1.947 178.048 176.300 -0.331 0.000 1.063 251 M CA 1.680 56.771 55.300 -0.348 0.000 1.110 251 M CB -1.215 31.215 32.600 -0.284 0.000 1.374 251 M HN 0.271 nan 8.290 nan 0.000 0.411 252 K N -0.158 120.084 120.400 -0.264 0.000 2.074 252 K HA -0.171 4.149 4.320 -0.001 0.000 0.209 252 K C 2.163 178.595 176.600 -0.280 0.000 1.048 252 K CA 1.468 57.635 56.287 -0.202 0.000 0.926 252 K CB -0.043 32.375 32.500 -0.138 0.000 0.713 252 K HN 0.283 nan 8.250 nan 0.000 0.444 253 R N -0.192 119.969 120.500 -0.565 0.000 2.075 253 R HA -0.065 4.274 4.340 -0.001 0.000 0.232 253 R C 2.367 178.663 176.300 -0.006 0.000 1.126 253 R CA 1.213 56.956 56.100 -0.595 0.000 0.963 253 R CB -0.301 29.543 30.300 -0.761 0.000 0.858 253 R HN 0.180 nan 8.270 nan 0.000 0.435 254 A N 1.081 123.826 122.820 -0.125 0.000 1.877 254 A HA -0.065 4.254 4.320 -0.001 0.000 0.216 254 A C 1.393 178.986 177.584 0.016 0.000 1.186 254 A CA 0.962 52.954 52.037 -0.075 0.000 0.620 254 A CB -0.607 18.190 19.000 -0.339 0.000 0.822 254 A HN 0.069 nan 8.150 nan 0.000 0.443 258 K N 0.879 121.411 120.400 0.221 0.000 2.057 258 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 258 K C 1.466 178.164 176.600 0.164 0.000 1.049 258 K CA 1.954 58.358 56.287 0.195 0.000 0.931 258 K CB -0.173 32.473 32.500 0.243 0.000 0.714 258 K HN 0.609 nan 8.250 nan 0.000 0.440 259 E N 0.485 120.787 120.200 0.169 0.000 2.209 259 E HA -0.147 4.202 4.350 -0.001 0.000 0.196 259 E C 1.932 178.615 176.600 0.139 0.000 0.993 259 E CA 0.955 57.437 56.400 0.137 0.000 0.819 259 E CB -0.005 29.772 29.700 0.129 0.000 0.745 259 E HN 0.323 nan 8.360 nan 0.000 0.477 260 L N -0.853 120.473 121.223 0.172 0.000 2.492 260 L HA 0.087 4.427 4.340 -0.001 0.000 0.223 260 L C 1.532 178.546 176.870 0.239 0.000 1.132 260 L CA 0.430 55.388 54.840 0.195 0.000 0.850 260 L CB 0.041 42.220 42.059 0.199 0.000 0.966 260 L HN 0.319 nan 8.230 nan 0.000 0.454 261 G N 0.463 109.378 108.800 0.193 0.000 2.162 261 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.260 261 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.260 261 G C 0.469 175.505 174.900 0.228 0.000 0.976 261 G CA 0.303 45.522 45.100 0.199 0.000 0.655 261 G HN 0.270 nan 8.290 nan 0.000 0.533 262 V N -1.711 118.308 119.914 0.174 0.000 2.963 262 V HA 0.585 4.704 4.120 -0.001 0.000 0.306 262 V C 0.070 176.218 176.094 0.089 0.000 1.077 262 V CA -0.552 61.803 62.300 0.091 0.000 1.124 262 V CB 1.008 32.834 31.823 0.006 0.000 0.987 262 V HN 0.086 nan 8.190 nan 0.000 0.487 263 P HA 0.269 nan 4.420 nan 0.000 0.230 263 P C 0.137 177.460 177.300 0.038 0.000 1.168 263 P CA 0.713 63.859 63.100 0.076 0.000 0.793 263 P CB 0.490 32.263 31.700 0.121 0.000 0.851 264 I N -0.297 120.294 120.570 0.035 0.000 2.775 264 I HA 0.391 4.560 4.170 -0.001 0.000 0.295 264 I C -1.317 174.788 176.117 -0.020 0.000 1.287 264 I CA -1.626 59.652 61.300 -0.036 0.000 1.029 264 I CB 2.344 40.266 38.000 -0.130 0.000 1.282 264 I HN -0.255 nan 8.210 nan 0.000 0.426 265 I N 4.336 124.876 120.570 -0.050 0.000 3.108 265 I HA 0.672 4.841 4.170 -0.001 0.000 0.312 265 I C -0.896 175.205 176.117 -0.026 0.000 1.095 265 I CA -0.958 60.334 61.300 -0.014 0.000 1.000 265 I CB 2.173 40.186 38.000 0.021 0.000 1.229 265 I HN 0.702 nan 8.210 nan 0.000 0.454 266 M N 1.740 121.374 119.600 0.056 0.000 2.690 266 M HA 0.663 5.142 4.480 -0.001 0.000 0.302 266 M C -1.515 174.896 176.300 0.185 0.000 1.234 266 M CA -0.492 54.879 55.300 0.118 0.000 0.853 266 M CB 2.212 34.941 32.600 0.216 0.000 1.748 266 M HN 0.806 nan 8.290 nan 0.000 0.469 267 H N -0.225 118.879 119.070 0.057 0.000 3.029 267 H HA 0.421 4.977 4.556 -0.001 0.000 0.358 267 H C -2.020 173.354 175.328 0.077 0.000 1.129 267 H CA -0.563 55.509 56.048 0.039 0.000 1.230 267 H CB 1.682 31.451 29.762 0.012 0.000 1.827 267 H HN 0.773 nan 8.280 nan 0.000 0.530 268 D N 5.122 125.251 120.400 -0.451 0.000 2.422 268 D HA -0.000 4.639 4.640 -0.001 0.000 0.227 268 D C 0.782 176.751 176.300 -0.551 0.000 1.190 268 D CA -0.151 53.655 54.000 -0.324 0.000 0.905 268 D CB -0.022 40.632 40.800 -0.243 0.000 1.034 268 D HN 0.633 nan 8.370 nan 0.000 0.507 269 Y N 1.198 121.221 120.300 -0.463 0.000 2.373 269 Y HA -0.018 4.532 4.550 -0.001 0.000 0.293 269 Y C 1.319 176.932 175.900 -0.479 0.000 1.129 269 Y CA 0.770 58.618 58.100 -0.420 0.000 1.226 269 Y CB -0.441 37.885 38.460 -0.223 0.000 1.000 269 Y HN 0.221 nan 8.280 nan 0.000 0.549 270 L N 0.393 121.073 121.223 -0.905 0.000 2.202 270 L HA -0.019 4.321 4.340 -0.001 0.000 0.205 270 L C 2.565 179.174 176.870 -0.435 0.000 1.083 270 L CA 1.404 55.767 54.840 -0.795 0.000 0.790 270 L CB -0.730 40.900 42.059 -0.714 0.000 0.942 270 L HN 0.390 nan 8.230 nan 0.000 0.452 271 T N -3.596 110.762 114.554 -0.326 0.000 3.014 271 T HA 0.030 4.379 4.350 -0.001 0.000 0.263 271 T C 1.876 176.465 174.700 -0.185 0.000 1.078 271 T CA 0.733 62.705 62.100 -0.213 0.000 1.135 271 T CB -0.334 68.439 68.868 -0.159 0.000 0.895 271 T HN 0.300 nan 8.240 nan 0.000 0.480 272 G N 1.341 109.998 108.800 -0.238 0.000 2.395 272 G HA2 0.444 4.404 3.960 -0.001 0.000 0.214 272 G HA3 0.444 4.404 3.960 -0.001 0.000 0.214 272 G C 0.863 175.725 174.900 -0.063 0.000 1.177 272 G CA 0.212 45.249 45.100 -0.106 0.000 0.794 272 G HN 1.223 nan 8.290 nan 0.000 0.532 273 G N -1.916 106.781 108.800 -0.171 0.000 2.539 273 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.686 273 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.686 273 G C 0.121 174.953 174.900 -0.114 0.000 1.258 273 G CA -0.181 44.801 45.100 -0.198 0.000 0.846 273 G HN 0.078 nan 8.290 nan 0.000 0.647 274 F N 0.619 120.572 119.950 0.005 0.000 2.134 274 F HA -0.008 4.519 4.527 -0.001 0.000 0.299 274 F C 3.123 178.946 175.800 0.039 0.000 1.097 274 F CA 2.310 60.323 58.000 0.021 0.000 1.264 274 F CB -0.713 38.246 39.000 -0.068 0.000 1.001 274 F HN 0.561 nan 8.300 nan 0.000 0.479 275 T N -0.021 114.658 114.554 0.208 0.000 2.652 275 T HA -0.220 4.130 4.350 -0.001 0.000 0.267 275 T C 2.332 177.081 174.700 0.083 0.000 1.039 275 T CA 1.555 63.729 62.100 0.124 0.000 1.153 275 T CB -0.790 68.130 68.868 0.086 0.000 0.863 275 T HN 0.281 nan 8.240 nan 0.000 0.428 276 A N 2.065 124.926 122.820 0.068 0.000 1.908 276 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 276 A C 2.272 179.843 177.584 -0.021 0.000 1.181 276 A CA 1.845 53.892 52.037 0.017 0.000 0.627 276 A CB -0.894 18.129 19.000 0.039 0.000 0.818 276 A HN 0.557 nan 8.150 nan 0.000 0.445 277 N N -0.633 118.138 118.700 0.119 0.000 2.084 277 N HA -0.151 4.588 4.740 -0.001 0.000 0.190 277 N C 1.700 177.247 175.510 0.062 0.000 1.030 277 N CA 2.152 55.276 53.050 0.122 0.000 0.849 277 N CB -0.245 38.427 38.487 0.309 0.000 1.012 277 N HN 0.451 nan 8.380 nan 0.000 0.423 278 T N 0.220 114.840 114.554 0.110 0.000 2.720 278 T HA -0.082 4.267 4.350 -0.001 0.000 0.268 278 T C 2.140 176.860 174.700 0.033 0.000 1.037 278 T CA 1.350 63.499 62.100 0.082 0.000 1.144 278 T CB -0.354 68.578 68.868 0.106 0.000 0.864 278 T HN 0.209 nan 8.240 nan 0.000 0.444 279 S N 1.148 116.857 115.700 0.015 0.000 2.359 279 S HA -0.059 4.410 4.470 -0.001 0.000 0.224 279 S C 1.930 176.530 174.600 0.001 0.000 1.035 279 S CA 0.876 59.076 58.200 0.001 0.000 1.018 279 S CB -0.489 62.699 63.200 -0.020 0.000 0.876 279 S HN 0.280 nan 8.310 nan 0.000 0.448 280 L N 1.674 122.861 121.223 -0.060 0.000 2.093 280 L HA 0.080 4.419 4.340 -0.001 0.000 0.208 280 L C 2.297 179.177 176.870 0.016 0.000 1.085 280 L CA 1.704 56.505 54.840 -0.065 0.000 0.755 280 L CB -0.995 40.911 42.059 -0.254 0.000 0.904 280 L HN 0.240 nan 8.230 nan 0.000 0.435 281 A N -0.282 122.534 122.820 -0.007 0.000 1.902 281 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 281 A C 2.268 179.844 177.584 -0.014 0.000 1.181 281 A CA 2.094 54.124 52.037 -0.012 0.000 0.623 281 A CB -0.832 18.157 19.000 -0.018 0.000 0.818 281 A HN 0.499 nan 8.150 nan 0.000 0.443 282 I N -2.182 118.392 120.570 0.006 0.000 2.252 282 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 282 I C 2.430 178.551 176.117 0.006 0.000 1.102 282 I CA 1.577 62.874 61.300 -0.006 0.000 1.385 282 I CB -0.381 37.623 38.000 0.006 0.000 1.064 282 I HN 0.530 nan 8.210 nan 0.000 0.414 283 Y N 0.970 121.243 120.300 -0.046 0.000 2.165 283 Y HA -0.340 4.210 4.550 -0.001 0.000 0.286 283 Y C 2.688 178.576 175.900 -0.021 0.000 1.155 283 Y CA 1.674 59.755 58.100 -0.033 0.000 1.164 283 Y CB -0.376 38.061 38.460 -0.038 0.000 0.978 283 Y HN 0.193 nan 8.280 nan 0.000 0.513 284 C N -0.051 119.274 119.300 0.043 0.000 2.440 284 C HA -0.091 4.369 4.460 -0.001 0.000 0.278 284 C C 2.733 177.678 174.990 -0.074 0.000 1.295 284 C CA 1.254 60.281 59.018 0.015 0.000 1.738 284 C CB -1.154 26.624 27.740 0.063 0.000 1.987 284 C HN 0.580 nan 8.230 nan 0.000 0.492 285 R N 1.870 122.275 120.500 -0.157 0.000 2.081 285 R HA -0.097 4.243 4.340 -0.001 0.000 0.235 285 R C 1.413 177.621 176.300 -0.152 0.000 1.131 285 R CA 2.000 57.963 56.100 -0.228 0.000 0.960 285 R CB -0.834 29.346 30.300 -0.200 0.000 0.856 285 R HN 0.407 nan 8.270 nan 0.000 0.436 286 D N -0.392 119.898 120.400 -0.183 0.000 2.347 286 D HA -0.020 4.619 4.640 -0.001 0.000 0.215 286 D C 0.313 176.478 176.300 -0.225 0.000 0.976 286 D CA 0.762 54.648 54.000 -0.189 0.000 0.884 286 D CB 0.071 40.749 40.800 -0.202 0.000 0.915 286 D HN 0.367 nan 8.370 nan 0.000 0.526 287 N N -0.832 117.704 118.700 -0.273 0.000 2.160 287 N HA 0.113 4.853 4.740 -0.001 0.000 0.226 287 N C 0.900 176.373 175.510 -0.061 0.000 1.256 287 N CA 0.333 53.241 53.050 -0.236 0.000 0.890 287 N CB 2.008 40.197 38.487 -0.497 0.000 1.116 287 N HN 0.058 nan 8.380 nan 0.000 0.517 288 G N 1.676 110.498 108.800 0.037 0.000 2.168 288 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.257 288 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.257 288 G C 0.022 174.976 174.900 0.090 0.000 0.997 288 G CA 0.158 45.337 45.100 0.132 0.000 0.708 288 G HN 0.267 nan 8.290 nan 0.000 0.520 289 L N 0.095 121.402 121.223 0.140 0.000 2.349 289 L HA 0.497 4.836 4.340 -0.001 0.000 0.275 289 L C 1.191 178.148 176.870 0.145 0.000 1.115 289 L CA -0.803 54.099 54.840 0.104 0.000 0.820 289 L CB 0.904 43.037 42.059 0.123 0.000 1.135 289 L HN 0.089 nan 8.230 nan 0.000 0.445 290 L N 3.711 124.931 121.223 -0.004 0.000 2.418 290 L HA 0.315 4.654 4.340 -0.001 0.000 0.265 290 L C -0.461 176.357 176.870 -0.088 0.000 1.143 290 L CA -0.398 54.423 54.840 -0.032 0.000 0.809 290 L CB 1.127 43.086 42.059 -0.166 0.000 1.124 290 L HN 0.378 nan 8.230 nan 0.000 0.456 291 L N 2.182 123.326 121.223 -0.133 0.000 2.372 291 L HA 0.359 4.699 4.340 -0.001 0.000 0.273 291 L C -0.679 176.020 176.870 -0.285 0.000 0.989 291 L CA -0.212 54.537 54.840 -0.152 0.000 0.841 291 L CB 1.070 43.093 42.059 -0.061 0.000 1.225 291 L HN 0.478 nan 8.230 nan 0.000 0.414 292 H N 5.387 124.171 119.070 -0.476 0.000 2.527 292 H HA 0.600 5.156 4.556 -0.001 0.000 0.321 292 H C -0.933 174.277 175.328 -0.197 0.000 1.087 292 H CA -0.490 55.230 56.048 -0.547 0.000 1.337 292 H CB 0.834 29.961 29.762 -1.059 0.000 1.440 292 H HN 0.498 nan 8.280 nan 0.000 0.490 293 I N 5.819 126.072 120.570 -0.529 0.000 2.362 293 I HA 0.115 4.284 4.170 -0.001 0.000 0.289 293 I C -0.064 175.920 176.117 -0.221 0.000 0.994 293 I CA -0.457 60.691 61.300 -0.253 0.000 1.158 293 I CB 0.947 38.775 38.000 -0.287 0.000 1.315 293 I HN 0.731 nan 8.210 nan 0.000 0.451 294 H N 7.555 126.551 119.070 -0.123 0.000 2.473 294 H HA 0.312 4.867 4.556 -0.001 0.000 0.327 294 H C 0.411 175.695 175.328 -0.073 0.000 1.105 294 H CA -0.374 55.541 56.048 -0.222 0.000 1.280 294 H CB 1.470 31.135 29.762 -0.162 0.000 1.450 294 H HN 0.585 nan 8.280 nan 0.000 0.492 295 R N 3.204 123.526 120.500 -0.297 0.000 2.568 295 R HA 0.394 4.734 4.340 -0.001 0.000 0.288 295 R C 0.118 176.443 176.300 0.041 0.000 1.077 295 R CA -0.429 55.680 56.100 0.016 0.000 1.102 295 R CB -0.064 30.220 30.300 -0.026 0.000 1.278 295 R HN 0.384 nan 8.270 nan 0.000 0.560 296 A N 1.541 124.492 122.820 0.218 0.000 2.616 296 A HA -0.009 4.311 4.320 -0.001 0.000 0.234 296 A C 0.984 178.573 177.584 0.008 0.000 1.024 296 A CA 1.078 53.214 52.037 0.165 0.000 0.758 296 A CB -0.199 18.862 19.000 0.102 0.000 0.939 296 A HN 0.861 nan 8.150 nan 0.000 0.510 297 M N 0.110 119.699 119.600 -0.019 0.000 2.995 297 M HA -0.311 4.168 4.480 -0.001 0.000 0.207 297 M C 1.083 177.319 176.300 -0.106 0.000 0.593 297 M CA 1.916 57.163 55.300 -0.088 0.000 0.791 297 M CB -1.978 30.557 32.600 -0.108 0.000 2.827 297 M HN 1.293 nan 8.290 nan 0.000 0.293 298 H N -0.755 118.252 119.070 -0.105 0.000 2.390 298 H HA 0.143 4.698 4.556 -0.001 0.000 0.298 298 H C 1.692 176.987 175.328 -0.056 0.000 1.106 298 H CA 2.124 58.138 56.048 -0.057 0.000 1.297 298 H CB -0.537 29.212 29.762 -0.021 0.000 1.375 298 H HN 0.507 nan 8.280 nan 0.000 0.509 299 A N 1.039 123.276 122.820 -0.972 0.000 2.119 299 A HA 0.014 4.333 4.320 -0.001 0.000 0.217 299 A C 2.470 179.890 177.584 -0.274 0.000 1.153 299 A CA 1.015 52.661 52.037 -0.651 0.000 0.692 299 A CB -0.652 17.964 19.000 -0.640 0.000 0.799 299 A HN 0.368 nan 8.150 nan 0.000 0.458 300 V N -0.315 119.478 119.914 -0.203 0.000 2.515 300 V HA -0.216 3.903 4.120 -0.001 0.000 0.250 300 V C 2.171 178.229 176.094 -0.059 0.000 1.058 300 V CA 2.041 64.278 62.300 -0.106 0.000 1.064 300 V CB -0.465 31.306 31.823 -0.086 0.000 0.675 300 V HN 0.617 nan 8.190 nan 0.000 0.461 301 I N 0.461 120.997 120.570 -0.057 0.000 3.081 301 I HA 0.004 4.173 4.170 -0.001 0.000 0.274 301 I C 1.626 177.745 176.117 0.004 0.000 1.178 301 I CA 1.010 62.303 61.300 -0.012 0.000 1.460 301 I CB 0.019 38.023 38.000 0.006 0.000 1.137 301 I HN 0.455 nan 8.210 nan 0.000 0.443 302 D N -0.563 119.828 120.400 -0.016 0.000 2.469 302 D HA -0.021 4.619 4.640 -0.001 0.000 0.213 302 D C 1.811 178.086 176.300 -0.043 0.000 1.135 302 D CA -0.074 53.922 54.000 -0.007 0.000 0.834 302 D CB 0.048 40.884 40.800 0.061 0.000 1.009 302 D HN -0.089 nan 8.370 nan 0.000 0.507 303 R N 0.282 120.751 120.500 -0.052 0.000 2.073 303 R HA 0.061 4.401 4.340 -0.001 0.000 0.229 303 R C 0.484 176.789 176.300 0.007 0.000 1.120 303 R CA 1.120 57.194 56.100 -0.044 0.000 0.967 303 R CB -0.119 30.140 30.300 -0.070 0.000 0.862 303 R HN 0.061 nan 8.270 nan 0.000 0.436 304 Q N 0.404 120.225 119.800 0.035 0.000 2.259 304 Q HA 0.085 4.424 4.340 -0.001 0.000 0.249 304 Q C 0.307 176.365 176.000 0.097 0.000 0.914 304 Q CA 0.018 55.861 55.803 0.067 0.000 0.904 304 Q CB 1.366 30.152 28.738 0.080 0.000 1.213 304 Q HN 0.237 nan 8.270 nan 0.000 0.428 305 R N 1.984 122.543 120.500 0.098 0.000 2.148 305 R HA -0.097 4.243 4.340 -0.001 0.000 0.223 305 R C 1.255 177.626 176.300 0.117 0.000 1.088 305 R CA 1.337 57.506 56.100 0.114 0.000 0.985 305 R CB 0.325 30.683 30.300 0.097 0.000 0.880 305 R HN 0.647 nan 8.270 nan 0.000 0.451 306 N N -1.169 117.603 118.700 0.121 0.000 2.392 306 N HA -0.097 4.642 4.740 -0.001 0.000 0.177 306 N C -0.341 175.290 175.510 0.202 0.000 1.066 306 N CA 0.540 53.670 53.050 0.133 0.000 0.895 306 N CB 0.170 38.725 38.487 0.113 0.000 0.988 306 N HN 0.235 nan 8.380 nan 0.000 0.457 307 H N -1.397 117.737 119.070 0.107 0.000 3.029 307 H HA 0.551 5.106 4.556 -0.001 0.000 0.358 307 H C 0.104 175.531 175.328 0.165 0.000 1.129 307 H CA 0.417 56.558 56.048 0.155 0.000 1.230 307 H CB 1.495 31.335 29.762 0.130 0.000 1.827 307 H HN 0.315 nan 8.280 nan 0.000 0.530 308 G N 2.383 111.119 108.800 -0.107 0.000 2.295 308 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.195 308 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.195 308 G C -1.496 173.411 174.900 0.011 0.000 1.269 308 G CA -0.325 44.756 45.100 -0.032 0.000 1.170 308 G HN 0.653 nan 8.290 nan 0.000 0.511 309 I N 0.914 121.478 120.570 -0.011 0.000 2.533 309 I HA 0.346 4.516 4.170 -0.001 0.000 0.290 309 I C 0.212 176.375 176.117 0.077 0.000 1.056 309 I CA -0.893 60.412 61.300 0.009 0.000 1.057 309 I CB 2.014 39.975 38.000 -0.066 0.000 1.240 309 I HN 0.672 nan 8.210 nan 0.000 0.423 310 H N 4.792 123.880 119.070 0.029 0.000 2.790 310 H HA 0.006 4.561 4.556 -0.001 0.000 0.358 310 H C 0.467 175.857 175.328 0.103 0.000 1.103 310 H CA 0.617 56.717 56.048 0.088 0.000 1.426 310 H CB 1.055 30.861 29.762 0.074 0.000 1.424 310 H HN 0.650 nan 8.280 nan 0.000 0.599 311 F N 5.201 125.009 119.950 -0.237 0.000 2.202 311 F HA -0.213 4.314 4.527 -0.001 0.000 0.301 311 F C 2.577 178.338 175.800 -0.065 0.000 1.082 311 F CA 1.694 59.603 58.000 -0.153 0.000 1.313 311 F CB -0.089 38.694 39.000 -0.362 0.000 1.024 311 F HN 0.673 nan 8.300 nan 0.000 0.495 312 R N -0.321 120.271 120.500 0.152 0.000 2.127 312 R HA -0.117 4.222 4.340 -0.001 0.000 0.238 312 R C 1.744 177.996 176.300 -0.080 0.000 1.134 312 R CA 1.889 57.976 56.100 -0.021 0.000 0.975 312 R CB -1.394 29.053 30.300 0.245 0.000 0.865 312 R HN 0.309 nan 8.270 nan 0.000 0.447 313 V N 1.907 121.817 119.914 -0.007 0.000 2.379 313 V HA -0.145 3.974 4.120 -0.001 0.000 0.245 313 V C 2.480 178.607 176.094 0.055 0.000 1.044 313 V CA 1.398 63.707 62.300 0.014 0.000 1.036 313 V CB -0.395 31.423 31.823 -0.008 0.000 0.664 313 V HN 0.264 nan 8.190 nan 0.000 0.453 314 L N 0.379 121.603 121.223 0.003 0.000 2.083 314 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 314 L C 2.720 179.490 176.870 -0.166 0.000 1.083 314 L CA 1.566 56.456 54.840 0.082 0.000 0.752 314 L CB -0.872 41.256 42.059 0.115 0.000 0.899 314 L HN 0.367 nan 8.230 nan 0.000 0.433 315 A N 0.131 122.548 122.820 -0.672 0.000 1.898 315 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 315 A C 2.365 179.825 177.584 -0.206 0.000 1.181 315 A CA 1.423 53.109 52.037 -0.584 0.000 0.620 315 A CB -0.283 18.253 19.000 -0.773 0.000 0.819 315 A HN 0.292 nan 8.150 nan 0.000 0.442 316 K N -0.305 120.065 120.400 -0.051 0.000 2.057 316 K HA -0.075 4.244 4.320 -0.001 0.000 0.207 316 K C 2.313 178.959 176.600 0.076 0.000 1.049 316 K CA 1.109 57.494 56.287 0.163 0.000 0.931 316 K CB -0.311 32.314 32.500 0.208 0.000 0.714 316 K HN 0.441 nan 8.250 nan 0.000 0.440 317 A N 1.839 124.676 122.820 0.028 0.000 1.902 317 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 317 A C 2.048 179.590 177.584 -0.070 0.000 1.181 317 A CA 1.024 53.017 52.037 -0.073 0.000 0.623 317 A CB -0.553 18.380 19.000 -0.112 0.000 0.818 317 A HN 0.243 nan 8.150 nan 0.000 0.443 318 L N -0.333 120.868 121.223 -0.036 0.000 2.046 318 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 318 L C 2.482 179.214 176.870 -0.229 0.000 1.077 318 L CA 2.343 57.055 54.840 -0.214 0.000 0.747 318 L CB -0.872 40.811 42.059 -0.627 0.000 0.896 318 L HN 0.532 nan 8.230 nan 0.000 0.432 319 R N -0.565 119.784 120.500 -0.252 0.000 2.117 319 R HA -0.219 4.120 4.340 -0.001 0.000 0.243 319 R C 2.299 178.440 176.300 -0.264 0.000 1.143 319 R CA 2.086 57.987 56.100 -0.331 0.000 0.968 319 R CB -0.140 29.801 30.300 -0.598 0.000 0.863 319 R HN 0.361 nan 8.270 nan 0.000 0.444 320 M N -1.095 118.365 119.600 -0.233 0.000 2.156 320 M HA -0.105 4.375 4.480 -0.001 0.000 0.264 320 M C 2.476 178.677 176.300 -0.164 0.000 1.067 320 M CA 1.685 56.768 55.300 -0.362 0.000 1.131 320 M CB -0.081 32.018 32.600 -0.835 0.000 1.368 320 M HN 0.138 nan 8.290 nan 0.000 0.416 321 S N -0.360 115.288 115.700 -0.088 0.000 2.368 321 S HA 0.118 4.588 4.470 -0.001 0.000 0.224 321 S C 0.829 175.451 174.600 0.037 0.000 1.029 321 S CA 1.164 59.404 58.200 0.067 0.000 0.988 321 S CB -0.299 63.006 63.200 0.176 0.000 0.838 321 S HN 0.635 nan 8.310 nan 0.000 0.462 322 G N -1.479 107.293 108.800 -0.047 0.000 3.088 322 G HA2 0.423 4.382 3.960 -0.001 0.000 0.620 322 G HA3 0.423 4.382 3.960 -0.001 0.000 0.620 322 G C -0.333 174.502 174.900 -0.108 0.000 1.375 322 G CA -0.454 44.600 45.100 -0.076 0.000 1.016 322 G HN 1.054 nan 8.290 nan 0.000 0.590 323 G N 0.667 109.383 108.800 -0.140 0.000 2.691 323 G HA2 0.596 4.555 3.960 -0.001 0.000 0.298 323 G HA3 0.596 4.555 3.960 -0.001 0.000 0.298 323 G C -0.068 174.756 174.900 -0.126 0.000 1.471 323 G CA 0.212 45.222 45.100 -0.150 0.000 0.912 323 G HN 0.349 nan 8.290 nan 0.000 0.553 324 D N -0.099 120.239 120.400 -0.104 0.000 2.183 324 D HA 0.045 4.684 4.640 -0.001 0.000 0.205 324 D C 0.425 176.784 176.300 0.098 0.000 0.962 324 D CA 1.143 55.129 54.000 -0.024 0.000 0.849 324 D CB 0.279 41.060 40.800 -0.032 0.000 0.978 324 D HN 0.583 nan 8.370 nan 0.000 0.488 325 H N -0.780 118.166 119.070 -0.208 0.000 2.621 325 H HA 0.554 5.109 4.556 -0.001 0.000 0.360 325 H C -0.993 174.138 175.328 -0.330 0.000 1.163 325 H CA -1.078 54.817 56.048 -0.255 0.000 1.194 325 H CB 2.634 32.215 29.762 -0.302 0.000 1.649 325 H HN -0.121 nan 8.280 nan 0.000 0.532 326 L N 1.967 123.111 121.223 -0.133 0.000 2.516 326 L HA 0.197 4.536 4.340 -0.001 0.000 0.267 326 L C -0.819 176.021 176.870 -0.051 0.000 0.957 326 L CA -0.374 54.389 54.840 -0.128 0.000 0.860 326 L CB 1.306 43.296 42.059 -0.115 0.000 1.265 326 L HN 0.714 nan 8.230 nan 0.000 0.403 327 H N 2.844 121.785 119.070 -0.216 0.000 3.001 327 H HA 0.131 4.687 4.556 -0.001 0.000 0.334 327 H C 0.346 175.579 175.328 -0.159 0.000 1.034 327 H CA 1.011 56.933 56.048 -0.211 0.000 1.420 327 H CB 0.919 30.482 29.762 -0.332 0.000 1.405 327 H HN 0.785 nan 8.280 nan 0.000 0.593 328 S N 1.681 117.373 115.700 -0.013 0.000 2.733 328 S HA 0.299 4.769 4.470 -0.001 0.000 0.247 328 S C 0.915 175.624 174.600 0.183 0.000 1.043 328 S CA 0.105 58.430 58.200 0.207 0.000 1.066 328 S CB 1.083 64.504 63.200 0.368 0.000 1.045 328 S HN 1.108 nan 8.310 nan 0.000 0.586 329 G N 1.333 110.126 108.800 -0.012 0.000 2.795 329 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.664 329 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.664 329 G C 0.294 175.249 174.900 0.091 0.000 1.381 329 G CA 0.194 45.306 45.100 0.020 0.000 0.853 329 G HN 1.060 nan 8.290 nan 0.000 0.545 330 T N -3.211 111.374 114.554 0.052 0.000 2.959 330 T HA 0.448 4.797 4.350 -0.001 0.000 0.254 330 T C 1.840 176.599 174.700 0.097 0.000 1.003 330 T CA 1.317 63.462 62.100 0.075 0.000 0.950 330 T CB 0.425 69.228 68.868 -0.107 0.000 1.090 330 T HN 2.292 nan 8.240 nan 0.000 0.503 331 V N 0.858 120.802 119.914 0.049 0.000 0.481 331 V HA -0.336 3.783 4.120 -0.001 0.000 0.092 331 V C 2.050 178.151 176.094 0.011 0.000 2.400 331 V CA 1.969 64.281 62.300 0.019 0.000 3.646 331 V CB -1.993 29.820 31.823 -0.017 0.000 0.927 331 V HN 0.701 nan 8.190 nan 0.000 0.973 332 V N -1.081 118.818 119.914 -0.026 0.000 3.647 332 V HA 0.678 4.798 4.120 -0.001 0.000 0.279 332 V C 1.285 177.305 176.094 -0.124 0.000 1.314 332 V CA 1.227 63.506 62.300 -0.035 0.000 1.125 332 V CB -0.106 31.706 31.823 -0.018 0.000 0.907 332 V HN 0.906 nan 8.190 nan 0.000 0.434 333 G N 1.392 110.067 108.800 -0.208 0.000 2.531 333 G HA2 0.266 4.226 3.960 -0.001 0.000 0.253 333 G HA3 0.266 4.226 3.960 -0.001 0.000 0.253 333 G C 0.771 175.387 174.900 -0.473 0.000 1.439 333 G CA 0.067 44.966 45.100 -0.334 0.000 1.056 333 G HN 0.463 nan 8.290 nan 0.000 0.555 334 K N -1.147 118.748 120.400 -0.842 0.000 2.366 334 K HA 0.145 4.464 4.320 -0.001 0.000 0.198 334 K C 0.156 176.519 176.600 -0.395 0.000 1.044 334 K CA 0.387 56.093 56.287 -0.967 0.000 0.973 334 K CB -0.222 31.686 32.500 -0.987 0.000 0.767 334 K HN 0.193 nan 8.250 nan 0.000 0.475 335 L N 1.755 122.820 121.223 -0.262 0.000 2.334 335 L HA 0.321 4.661 4.340 -0.001 0.000 0.273 335 L C -0.068 176.753 176.870 -0.081 0.000 1.013 335 L CA -0.978 53.772 54.840 -0.150 0.000 0.816 335 L CB 1.870 43.863 42.059 -0.111 0.000 1.278 335 L HN 0.086 nan 8.230 nan 0.000 0.431 336 E N 0.860 121.030 120.200 -0.051 0.000 2.398 336 E HA 0.474 4.824 4.350 -0.001 0.000 0.263 336 E C -0.347 176.275 176.600 0.036 0.000 1.046 336 E CA -0.009 56.391 56.400 -0.000 0.000 0.908 336 E CB 0.805 30.504 29.700 -0.002 0.000 0.963 336 E HN 0.759 nan 8.360 nan 0.000 0.431 337 G N 3.931 112.769 108.800 0.063 0.000 1.885 337 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.309 337 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.309 337 G C -1.164 173.783 174.900 0.079 0.000 1.751 337 G CA -0.736 44.426 45.100 0.102 0.000 0.949 337 G HN 0.467 nan 8.290 nan 0.000 0.564 338 E N 2.347 122.603 120.200 0.093 0.000 2.354 338 E HA 0.185 4.535 4.350 -0.001 0.000 0.269 338 E C 1.444 178.047 176.600 0.003 0.000 1.036 338 E CA -0.652 55.782 56.400 0.058 0.000 0.876 338 E CB 1.110 30.856 29.700 0.077 0.000 1.009 338 E HN 0.570 nan 8.360 nan 0.000 0.416 339 R N 3.015 123.500 120.500 -0.025 0.000 2.115 339 R HA -0.206 4.134 4.340 -0.001 0.000 0.239 339 R C 1.416 177.650 176.300 -0.110 0.000 1.133 339 R CA 1.922 57.972 56.100 -0.083 0.000 0.935 339 R CB 0.053 30.314 30.300 -0.065 0.000 0.853 339 R HN 0.515 nan 8.270 nan 0.000 0.433 340 E N -0.049 120.113 120.200 -0.064 0.000 2.150 340 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 340 E C 2.115 178.673 176.600 -0.070 0.000 0.985 340 E CA 0.901 57.262 56.400 -0.066 0.000 0.814 340 E CB -0.165 29.514 29.700 -0.034 0.000 0.752 340 E HN 0.231 nan 8.360 nan 0.000 0.466 341 V N 1.247 121.148 119.914 -0.023 0.000 2.295 341 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 341 V C 2.339 178.306 176.094 -0.211 0.000 1.049 341 V CA 2.111 64.434 62.300 0.038 0.000 1.024 341 V CB -0.793 31.174 31.823 0.239 0.000 0.648 341 V HN 0.269 nan 8.190 nan 0.000 0.447 342 T N 0.311 114.631 114.554 -0.389 0.000 2.746 342 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 342 T C 1.882 176.128 174.700 -0.757 0.000 1.039 342 T CA 1.409 62.955 62.100 -0.924 0.000 1.142 342 T CB -0.275 68.332 68.868 -0.436 0.000 0.866 342 T HN 0.283 nan 8.240 nan 0.000 0.444 343 L N 0.591 121.572 121.223 -0.403 0.000 2.083 343 L HA -0.003 4.336 4.340 -0.001 0.000 0.209 343 L C 2.947 179.704 176.870 -0.189 0.000 1.083 343 L CA 1.189 55.866 54.840 -0.272 0.000 0.752 343 L CB -0.905 41.041 42.059 -0.189 0.000 0.899 343 L HN 0.349 nan 8.230 nan 0.000 0.433 344 G N 0.987 109.686 108.800 -0.168 0.000 2.433 344 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.216 344 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.216 344 G C 1.307 176.244 174.900 0.061 0.000 1.186 344 G CA 1.038 46.116 45.100 -0.037 0.000 0.779 344 G HN 0.482 nan 8.290 nan 0.000 0.543 345 F N 0.491 120.517 119.950 0.126 0.000 2.456 345 F HA 0.283 4.810 4.527 -0.001 0.000 0.298 345 F C 2.144 178.025 175.800 0.135 0.000 1.104 345 F CA -0.089 58.000 58.000 0.147 0.000 1.435 345 F CB -0.800 38.323 39.000 0.205 0.000 1.078 345 F HN -0.012 nan 8.300 nan 0.000 0.546 346 V N 1.308 121.306 119.914 0.140 0.000 2.427 346 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 346 V C 2.095 178.267 176.094 0.129 0.000 1.051 346 V CA 2.278 64.683 62.300 0.176 0.000 1.048 346 V CB -0.663 31.208 31.823 0.080 0.000 0.666 346 V HN 0.236 nan 8.190 nan 0.000 0.456 347 D N 0.040 120.494 120.400 0.090 0.000 2.144 347 D HA -0.119 4.520 4.640 -0.001 0.000 0.199 347 D C 2.071 178.460 176.300 0.147 0.000 0.984 347 D CA 1.167 55.226 54.000 0.098 0.000 0.834 347 D CB -0.199 40.648 40.800 0.079 0.000 0.955 347 D HN 0.341 nan 8.370 nan 0.000 0.465 348 L N -0.242 121.102 121.223 0.202 0.000 2.201 348 L HA -0.053 4.287 4.340 -0.001 0.000 0.212 348 L C 2.403 179.363 176.870 0.150 0.000 1.105 348 L CA 0.558 55.574 54.840 0.293 0.000 0.775 348 L CB -0.189 42.062 42.059 0.321 0.000 0.913 348 L HN 0.033 nan 8.230 nan 0.000 0.440 349 M N -1.367 118.275 119.600 0.071 0.000 2.236 349 M HA -0.094 4.385 4.480 -0.001 0.000 0.266 349 M C 2.223 178.424 176.300 -0.166 0.000 1.070 349 M CA 1.566 56.820 55.300 -0.077 0.000 1.137 349 M CB -0.002 32.622 32.600 0.040 0.000 1.378 349 M HN 0.110 nan 8.290 nan 0.000 0.426 350 R N -0.653 119.811 120.500 -0.060 0.000 2.191 350 R HA 0.102 4.442 4.340 -0.001 0.000 0.196 350 R C -0.077 176.201 176.300 -0.038 0.000 0.991 350 R CA 0.213 56.285 56.100 -0.046 0.000 1.075 350 R CB 0.360 30.672 30.300 0.020 0.000 1.040 350 R HN 0.237 nan 8.270 nan 0.000 0.526 351 D N 0.271 120.683 120.400 0.020 0.000 2.348 351 D HA -0.004 4.636 4.640 -0.001 0.000 0.249 351 D C 0.337 176.731 176.300 0.156 0.000 1.110 351 D CA 0.042 54.099 54.000 0.096 0.000 0.967 351 D CB 1.158 42.043 40.800 0.141 0.000 1.139 351 D HN -0.085 nan 8.370 nan 0.000 0.466 352 D N -1.002 119.520 120.400 0.203 0.000 2.213 352 D HA -0.090 4.549 4.640 -0.001 0.000 0.205 352 D C -0.631 175.916 176.300 0.412 0.000 0.961 352 D CA 0.605 54.779 54.000 0.290 0.000 0.853 352 D CB 0.246 41.171 40.800 0.209 0.000 0.967 352 D HN 0.320 nan 8.370 nan 0.000 0.496 353 Y N -0.057 120.357 120.300 0.189 0.000 2.361 353 Y HA 0.455 5.005 4.550 -0.000 0.000 0.328 353 Y C -1.658 174.314 175.900 0.121 0.000 1.044 353 Y CA -0.961 57.219 58.100 0.133 0.000 1.085 353 Y CB 1.635 40.144 38.460 0.082 0.000 1.194 353 Y HN -0.319 nan 8.280 nan 0.000 0.438 354 V N 5.956 125.750 119.914 -0.200 0.000 2.443 354 V HA 0.328 4.448 4.120 -0.001 0.000 0.293 354 V C -0.442 175.536 176.094 -0.193 0.000 1.021 354 V CA -1.036 61.220 62.300 -0.072 0.000 0.848 354 V CB 1.471 33.324 31.823 0.050 0.000 0.998 354 V HN 0.684 nan 8.190 nan 0.000 0.424 355 E N 2.855 123.017 120.200 -0.063 0.000 2.383 355 E HA 0.142 4.492 4.350 -0.001 0.000 0.264 355 E C 0.066 176.654 176.600 -0.020 0.000 1.050 355 E CA -0.479 55.901 56.400 -0.033 0.000 0.896 355 E CB 1.217 30.953 29.700 0.061 0.000 0.982 355 E HN 0.528 nan 8.360 nan 0.000 0.424 356 K N 2.103 122.495 120.400 -0.013 0.000 2.530 356 K HA -0.155 4.165 4.320 -0.001 0.000 0.280 356 K C -0.620 175.962 176.600 -0.030 0.000 1.004 356 K CA 0.822 57.101 56.287 -0.013 0.000 1.071 356 K CB 0.256 32.752 32.500 -0.007 0.000 0.876 356 K HN 0.352 nan 8.250 nan 0.000 0.487 357 D N 3.921 124.287 120.400 -0.056 0.000 2.362 357 D HA 0.135 4.774 4.640 -0.001 0.000 0.232 357 D C 0.291 176.523 176.300 -0.114 0.000 1.329 357 D CA -0.469 53.492 54.000 -0.065 0.000 0.944 357 D CB 0.546 41.326 40.800 -0.033 0.000 1.471 357 D HN 0.464 nan 8.370 nan 0.000 0.533 358 R N 0.728 121.128 120.500 -0.166 0.000 2.152 358 R HA -0.069 4.271 4.340 -0.001 0.000 0.232 358 R C 1.826 178.021 176.300 -0.175 0.000 1.117 358 R CA 1.242 57.187 56.100 -0.258 0.000 0.981 358 R CB -0.616 29.515 30.300 -0.282 0.000 0.870 358 R HN 0.497 nan 8.270 nan 0.000 0.451 359 S N 0.039 115.674 115.700 -0.108 0.000 2.515 359 S HA -0.017 4.453 4.470 -0.001 0.000 0.231 359 S C 1.526 176.092 174.600 -0.056 0.000 0.987 359 S CA 0.536 58.693 58.200 -0.071 0.000 0.936 359 S CB 0.046 63.214 63.200 -0.052 0.000 0.766 359 S HN 0.251 nan 8.310 nan 0.000 0.528 360 R N -0.062 120.402 120.500 -0.059 0.000 2.508 360 R HA 0.308 4.647 4.340 -0.001 0.000 0.300 360 R C 1.161 177.447 176.300 -0.023 0.000 0.970 360 R CA 0.350 56.426 56.100 -0.039 0.000 1.102 360 R CB 0.496 30.775 30.300 -0.036 0.000 1.246 360 R HN 0.518 nan 8.270 nan 0.000 0.539 361 G N 1.755 110.522 108.800 -0.056 0.000 2.143 361 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.249 361 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.249 361 G C 0.110 175.045 174.900 0.057 0.000 0.981 361 G CA -0.182 44.905 45.100 -0.022 0.000 0.665 361 G HN 0.255 nan 8.290 nan 0.000 0.528 362 I N 1.006 121.572 120.570 -0.006 0.000 2.287 362 I HA 0.327 4.496 4.170 -0.001 0.000 0.290 362 I C 1.247 177.360 176.117 -0.006 0.000 1.069 362 I CA -0.947 60.388 61.300 0.058 0.000 1.237 362 I CB 0.401 38.424 38.000 0.037 0.000 1.418 362 I HN 0.059 nan 8.210 nan 0.000 0.481 363 Y N 5.027 125.217 120.300 -0.182 0.000 2.516 363 Y HA 0.122 4.671 4.550 -0.001 0.000 0.291 363 Y C 0.277 175.848 175.900 -0.549 0.000 1.131 363 Y CA 0.554 58.419 58.100 -0.392 0.000 1.281 363 Y CB -0.106 37.988 38.460 -0.610 0.000 1.013 363 Y HN 0.298 nan 8.280 nan 0.000 0.554 364 F N -1.732 118.318 119.950 0.166 0.000 2.565 364 F HA 0.360 4.887 4.527 -0.001 0.000 0.313 364 F C 0.279 176.060 175.800 -0.032 0.000 1.091 364 F CA -1.802 56.239 58.000 0.067 0.000 0.915 364 F CB 0.996 40.026 39.000 0.050 0.000 1.208 364 F HN -0.496 nan 8.300 nan 0.000 0.453 365 T N 2.071 116.703 114.554 0.130 0.000 2.867 365 T HA 0.187 4.537 4.350 -0.001 0.000 0.297 365 T C -0.354 174.249 174.700 -0.162 0.000 0.989 365 T CA 0.162 62.219 62.100 -0.072 0.000 1.159 365 T CB 0.340 69.155 68.868 -0.089 0.000 0.928 365 T HN 0.444 nan 8.240 nan 0.000 0.538 366 Q N 2.878 122.498 119.800 -0.300 0.000 2.333 366 Q HA 0.360 4.699 4.340 -0.001 0.000 0.268 366 Q C -1.468 174.210 176.000 -0.536 0.000 1.007 366 Q CA -0.695 54.866 55.803 -0.403 0.000 0.810 366 Q CB 1.306 29.835 28.738 -0.349 0.000 1.264 366 Q HN 0.475 nan 8.270 nan 0.000 0.452 367 D N 3.990 124.108 120.400 -0.469 0.000 2.414 367 D HA 0.270 4.910 4.640 -0.001 0.000 0.232 367 D C -1.167 175.007 176.300 -0.211 0.000 1.070 367 D CA -0.235 53.643 54.000 -0.203 0.000 0.839 367 D CB 0.391 41.202 40.800 0.019 0.000 1.079 367 D HN 0.474 nan 8.370 nan 0.000 0.521 371 M N 3.973 123.649 119.600 0.128 0.000 2.252 371 M HA 0.197 4.677 4.480 -0.001 0.000 0.348 371 M C -2.550 173.731 176.300 -0.031 0.000 1.334 371 M CA -0.891 54.445 55.300 0.059 0.000 1.071 371 M CB 0.231 32.893 32.600 0.104 0.000 1.763 371 M HN -0.147 nan 8.290 nan 0.000 0.452 372 P HA 0.055 nan 4.420 nan 0.000 0.266 372 P C -0.450 176.758 177.300 -0.154 0.000 1.193 372 P CA 0.036 63.095 63.100 -0.068 0.000 0.770 372 P CB 0.262 31.932 31.700 -0.049 0.000 0.836 373 G N 1.127 109.853 108.800 -0.124 0.000 2.476 373 G HA2 0.426 4.385 3.960 -0.001 0.000 0.269 373 G HA3 0.426 4.385 3.960 -0.001 0.000 0.269 373 G C -0.700 174.122 174.900 -0.130 0.000 1.195 373 G CA -0.421 44.579 45.100 -0.166 0.000 0.843 373 G HN 0.359 nan 8.290 nan 0.000 0.545 374 V N 2.717 122.535 119.914 -0.159 0.000 2.439 374 V HA 0.293 4.412 4.120 -0.001 0.000 0.282 374 V C 0.485 176.541 176.094 -0.063 0.000 1.039 374 V CA -0.673 61.561 62.300 -0.109 0.000 0.913 374 V CB 1.477 33.207 31.823 -0.156 0.000 0.983 374 V HN 0.834 nan 8.190 nan 0.000 0.460 375 M N 9.388 128.963 119.600 -0.041 0.000 2.251 375 M HA 0.316 4.796 4.480 -0.001 0.000 0.346 375 M C -2.320 173.901 176.300 -0.131 0.000 1.499 375 M CA -1.086 54.159 55.300 -0.091 0.000 1.128 375 M CB 0.762 33.263 32.600 -0.166 0.000 1.809 375 M HN 0.370 nan 8.290 nan 0.000 0.464 376 P HA 0.114 nan 4.420 nan 0.000 0.275 376 P C -1.284 175.847 177.300 -0.281 0.000 1.227 376 P CA -0.245 62.795 63.100 -0.100 0.000 0.781 376 P CB 0.715 32.439 31.700 0.040 0.000 0.906 377 V N 2.916 122.639 119.914 -0.319 0.000 2.378 377 V HA 0.505 4.624 4.120 -0.001 0.000 0.288 377 V C 0.477 176.258 176.094 -0.521 0.000 1.016 377 V CA -0.826 61.203 62.300 -0.450 0.000 0.840 377 V CB 1.159 32.676 31.823 -0.511 0.000 0.994 377 V HN 0.682 nan 8.190 nan 0.000 0.431 378 A N 3.924 126.389 122.820 -0.592 0.000 2.260 378 A HA 0.822 5.142 4.320 -0.001 0.000 0.308 378 A C 0.079 177.409 177.584 -0.424 0.000 1.254 378 A CA -0.227 51.494 52.037 -0.527 0.000 0.874 378 A CB 0.942 19.507 19.000 -0.726 0.000 1.153 378 A HN 0.957 nan 8.150 nan 0.000 0.527 379 S N 1.881 117.393 115.700 -0.313 0.000 2.535 379 S HA 0.725 5.195 4.470 -0.001 0.000 0.272 379 S C -0.545 173.948 174.600 -0.179 0.000 1.149 379 S CA 0.431 58.474 58.200 -0.262 0.000 0.888 379 S CB 1.174 64.281 63.200 -0.154 0.000 1.110 379 S HN 2.607 nan 8.310 nan 0.000 0.463 380 G N 1.799 110.477 108.800 -0.203 0.000 2.881 380 G HA2 0.452 4.411 3.960 -0.001 0.000 0.597 380 G HA3 0.452 4.411 3.960 -0.001 0.000 0.597 380 G C 0.851 175.588 174.900 -0.272 0.000 1.188 380 G CA 0.296 45.286 45.100 -0.184 0.000 1.218 380 G HN 2.214 nan 8.290 nan 0.000 0.544 381 G N 0.295 108.959 108.800 -0.226 0.000 2.273 381 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.280 381 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.280 381 G C 0.548 175.401 174.900 -0.079 0.000 1.047 381 G CA 1.100 46.075 45.100 -0.209 0.000 0.869 381 G HN 2.239 nan 8.290 nan 0.000 0.502 382 I N -2.251 118.244 120.570 -0.126 0.000 2.607 382 I HA 0.948 5.117 4.170 -0.001 0.000 0.305 382 I C 0.219 176.499 176.117 0.272 0.000 0.995 382 I CA -1.519 59.757 61.300 -0.041 0.000 1.148 382 I CB 1.700 39.520 38.000 -0.301 0.000 1.323 382 I HN 0.318 nan 8.210 nan 0.000 0.461 383 H N 1.522 120.956 119.070 0.606 0.000 2.943 383 H HA 0.496 5.051 4.556 -0.001 0.000 0.323 383 H C 0.778 176.271 175.328 0.275 0.000 1.296 383 H CA -0.489 55.712 56.048 0.256 0.000 1.155 383 H CB 0.560 30.189 29.762 -0.223 0.000 1.882 383 H HN 0.370 nan 8.280 nan 0.000 0.553 384 V N -2.774 117.290 119.914 0.250 0.000 2.317 384 V HA -0.304 3.815 4.120 -0.001 0.000 0.251 384 V C 1.408 177.518 176.094 0.026 0.000 1.065 384 V CA 2.007 64.314 62.300 0.012 0.000 1.049 384 V CB -1.322 30.414 31.823 -0.145 0.000 0.651 384 V HN 0.813 nan 8.190 nan 0.000 0.450 385 W N -0.182 121.259 121.300 0.234 0.000 2.421 385 W HA -0.009 4.651 4.660 -0.001 0.000 0.270 385 W C 2.663 179.137 176.519 -0.075 0.000 1.233 385 W CA 1.226 58.609 57.345 0.063 0.000 1.226 385 W CB -0.497 29.027 29.460 0.107 0.000 1.121 385 W HN 0.374 nan 8.180 nan 0.000 0.579 386 H N -0.784 118.405 119.070 0.198 0.000 2.547 386 H HA -0.030 4.525 4.556 -0.001 0.000 0.272 386 H C 1.904 177.328 175.328 0.160 0.000 0.989 386 H CA 1.136 57.257 56.048 0.122 0.000 1.214 386 H CB -0.446 29.327 29.762 0.020 0.000 1.389 386 H HN 0.184 nan 8.280 nan 0.000 0.577 387 M N 1.569 121.327 119.600 0.264 0.000 2.073 387 M HA -0.100 4.379 4.480 -0.001 0.000 0.258 387 M C -0.926 175.477 176.300 0.171 0.000 1.070 387 M CA 1.761 57.190 55.300 0.214 0.000 1.103 387 M CB -0.949 31.719 32.600 0.113 0.000 1.321 387 M HN 0.073 nan 8.290 nan 0.000 0.405 388 P HA -0.083 nan 4.420 nan 0.000 0.215 388 P C 1.158 178.532 177.300 0.124 0.000 1.153 388 P CA 2.253 65.424 63.100 0.119 0.000 0.853 388 P CB -0.404 31.365 31.700 0.115 0.000 0.788 389 A N -0.654 122.255 122.820 0.147 0.000 1.940 389 A HA -0.178 4.142 4.320 -0.001 0.000 0.219 389 A C 2.232 179.892 177.584 0.126 0.000 1.176 389 A CA 1.546 53.658 52.037 0.124 0.000 0.631 389 A CB -1.696 17.392 19.000 0.147 0.000 0.814 389 A HN 0.116 nan 8.150 nan 0.000 0.446 390 L N -0.683 120.655 121.223 0.192 0.000 2.027 390 L HA -0.147 4.193 4.340 -0.001 0.000 0.206 390 L C 2.502 179.543 176.870 0.285 0.000 1.074 390 L CA 1.140 56.151 54.840 0.285 0.000 0.745 390 L CB -0.620 41.599 42.059 0.267 0.000 0.898 390 L HN 0.236 nan 8.230 nan 0.000 0.433 391 V N -0.433 119.595 119.914 0.190 0.000 2.407 391 V HA -0.241 3.879 4.120 -0.001 0.000 0.248 391 V C 2.570 178.726 176.094 0.104 0.000 1.055 391 V CA 1.663 64.052 62.300 0.148 0.000 1.049 391 V CB -0.543 31.345 31.823 0.107 0.000 0.662 391 V HN 0.475 nan 8.190 nan 0.000 0.455 392 E N 0.372 120.616 120.200 0.074 0.000 2.077 392 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 392 E C 2.167 178.749 176.600 -0.031 0.000 0.989 392 E CA 1.598 58.014 56.400 0.026 0.000 0.800 392 E CB -0.105 29.609 29.700 0.023 0.000 0.746 392 E HN 0.606 nan 8.360 nan 0.000 0.452 393 I N -0.405 120.110 120.570 -0.092 0.000 2.202 393 I HA -0.236 3.933 4.170 -0.001 0.000 0.242 393 I C 1.930 177.808 176.117 -0.399 0.000 1.091 393 I CA 1.077 62.179 61.300 -0.332 0.000 1.368 393 I CB -0.144 37.504 38.000 -0.587 0.000 1.058 393 I HN 0.033 nan 8.210 nan 0.000 0.410 394 F N 0.115 120.060 119.950 -0.008 0.000 2.582 394 F HA 0.349 4.875 4.527 -0.001 0.000 0.290 394 F C 1.636 177.436 175.800 -0.000 0.000 1.115 394 F CA 0.562 58.556 58.000 -0.011 0.000 1.445 394 F CB -0.678 38.312 39.000 -0.015 0.000 1.126 394 F HN 0.129 nan 8.300 nan 0.000 0.574 395 G N 0.789 109.687 108.800 0.164 0.000 2.645 395 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.239 395 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.239 395 G C 0.245 175.214 174.900 0.115 0.000 1.331 395 G CA 0.200 45.366 45.100 0.110 0.000 0.890 395 G HN 0.163 nan 8.290 nan 0.000 0.572 396 D N 0.516 120.966 120.400 0.083 0.000 2.224 396 D HA 0.082 4.721 4.640 -0.001 0.000 0.205 396 D C 0.924 177.259 176.300 0.057 0.000 0.965 396 D CA 1.164 55.205 54.000 0.069 0.000 0.852 396 D CB -0.067 40.771 40.800 0.064 0.000 0.947 396 D HN 0.359 nan 8.370 nan 0.000 0.494 397 D N 0.763 121.201 120.400 0.063 0.000 2.619 397 D HA 0.476 5.116 4.640 -0.001 0.000 0.224 397 D C -0.345 175.964 176.300 0.015 0.000 1.133 397 D CA 0.096 54.120 54.000 0.040 0.000 1.017 397 D CB 0.226 41.055 40.800 0.047 0.000 1.077 397 D HN 0.016 nan 8.370 nan 0.000 0.503 398 A N 0.134 122.936 122.820 -0.030 0.000 2.610 398 A HA 0.577 4.896 4.320 -0.001 0.000 0.291 398 A C -1.262 176.230 177.584 -0.153 0.000 1.086 398 A CA -0.757 51.202 52.037 -0.130 0.000 0.677 398 A CB 1.635 20.536 19.000 -0.164 0.000 1.278 398 A HN 0.381 nan 8.150 nan 0.000 0.414 399 C N 1.615 120.771 119.300 -0.240 0.000 2.408 399 C HA 0.789 5.249 4.460 -0.001 0.000 0.321 399 C C -0.998 173.868 174.990 -0.207 0.000 1.245 399 C CA -0.622 58.305 59.018 -0.151 0.000 1.523 399 C CB -0.661 27.003 27.740 -0.126 0.000 2.178 399 C HN 0.698 nan 8.230 nan 0.000 0.488 400 L N 6.017 127.178 121.223 -0.102 0.000 2.296 400 L HA 0.546 4.886 4.340 -0.001 0.000 0.286 400 L C -0.130 176.647 176.870 -0.154 0.000 1.023 400 L CA -0.165 54.572 54.840 -0.171 0.000 0.812 400 L CB 1.210 43.278 42.059 0.016 0.000 1.223 400 L HN 0.648 nan 8.230 nan 0.000 0.421 401 Q N 3.143 122.694 119.800 -0.416 0.000 2.331 401 Q HA 0.525 4.864 4.340 -0.001 0.000 0.267 401 Q C -1.515 174.162 176.000 -0.538 0.000 1.006 401 Q CA -0.424 55.208 55.803 -0.284 0.000 0.818 401 Q CB 2.424 31.067 28.738 -0.157 0.000 1.276 401 Q HN 0.439 nan 8.270 nan 0.000 0.450 402 F N 1.184 121.115 119.950 -0.032 0.000 2.443 402 F HA 0.335 4.862 4.527 -0.001 0.000 0.369 402 F C 0.924 176.710 175.800 -0.022 0.000 1.090 402 F CA -0.677 57.303 58.000 -0.034 0.000 1.129 402 F CB 1.154 40.138 39.000 -0.027 0.000 1.367 402 F HN 0.748 nan 8.300 nan 0.000 0.465 403 G N 1.484 110.332 108.800 0.080 0.000 2.654 403 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.215 403 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.215 403 G C 1.801 176.757 174.900 0.093 0.000 1.310 403 G CA 0.656 45.798 45.100 0.070 0.000 0.866 403 G HN 0.720 nan 8.290 nan 0.000 0.558 404 G N 0.654 109.499 108.800 0.075 0.000 2.475 404 G HA2 0.034 3.994 3.960 -0.001 0.000 0.220 404 G HA3 0.034 3.994 3.960 -0.001 0.000 0.220 404 G C 1.693 176.655 174.900 0.104 0.000 1.125 404 G CA 1.391 46.554 45.100 0.105 0.000 0.755 404 G HN 0.713 nan 8.290 nan 0.000 0.565 405 G N -0.718 108.090 108.800 0.013 0.000 2.559 405 G HA2 0.088 4.048 3.960 -0.001 0.000 0.216 405 G HA3 0.088 4.048 3.960 -0.001 0.000 0.216 405 G C 1.510 176.511 174.900 0.167 0.000 1.126 405 G CA 1.628 46.660 45.100 -0.113 0.000 0.778 405 G HN 0.425 nan 8.290 nan 0.000 0.543 406 T N 0.181 114.864 114.554 0.215 0.000 3.151 406 T HA 0.109 4.459 4.350 -0.001 0.000 0.239 406 T C 1.946 176.777 174.700 0.218 0.000 0.979 406 T CA -0.101 62.117 62.100 0.195 0.000 1.194 406 T CB -0.039 68.897 68.868 0.113 0.000 0.982 406 T HN 0.053 nan 8.240 nan 0.000 0.428 407 L N 1.518 122.844 121.223 0.173 0.000 2.610 407 L HA 0.277 4.617 4.340 -0.001 0.000 0.232 407 L C 2.051 179.041 176.870 0.201 0.000 1.149 407 L CA 0.658 55.584 54.840 0.144 0.000 0.872 407 L CB -0.128 41.982 42.059 0.084 0.000 0.992 407 L HN 0.352 nan 8.230 nan 0.000 0.447 408 G N -3.011 105.984 108.800 0.325 0.000 3.393 408 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.255 408 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.255 408 G C 0.346 175.448 174.900 0.337 0.000 1.097 408 G CA -0.295 45.034 45.100 0.382 0.000 0.780 408 G HN 0.230 nan 8.290 nan 0.000 0.540 409 H N 2.010 121.207 119.070 0.212 0.000 2.764 409 H HA 0.141 4.697 4.556 -0.001 0.000 0.341 409 H C -1.229 174.051 175.328 -0.079 0.000 1.072 409 H CA -1.348 54.681 56.048 -0.032 0.000 1.444 409 H CB 2.199 31.972 29.762 0.018 0.000 1.458 409 H HN -0.011 nan 8.280 nan 0.000 0.572 410 P HA -0.120 nan 4.420 nan 0.000 0.225 410 P C 0.565 178.091 177.300 0.377 0.000 1.148 410 P CA 1.013 64.106 63.100 -0.011 0.000 0.779 410 P CB 0.114 31.707 31.700 -0.177 0.000 0.780 411 W N 0.260 121.748 121.300 0.314 0.000 3.132 411 W HA 0.512 5.172 4.660 -0.001 0.000 0.364 411 W C 1.081 177.630 176.519 0.051 0.000 1.129 411 W CA 0.300 57.733 57.345 0.146 0.000 1.815 411 W CB -0.632 28.897 29.460 0.116 0.000 1.099 411 W HN 0.045 nan 8.180 nan 0.000 0.605 412 G N 1.175 110.132 108.800 0.260 0.000 2.610 412 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.304 412 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.304 412 G C 0.648 175.567 174.900 0.032 0.000 1.309 412 G CA -0.100 45.071 45.100 0.117 0.000 0.906 412 G HN -0.004 nan 8.290 nan 0.000 0.521 413 N N -0.033 118.664 118.700 -0.006 0.000 2.207 413 N HA 0.110 4.850 4.740 -0.001 0.000 0.182 413 N C 2.703 178.155 175.510 -0.098 0.000 1.020 413 N CA 2.346 55.373 53.050 -0.039 0.000 0.858 413 N CB -0.679 37.780 38.487 -0.047 0.000 0.991 413 N HN 1.048 nan 8.380 nan 0.000 0.427 414 A N 1.607 124.360 122.820 -0.113 0.000 1.877 414 A HA -0.032 4.287 4.320 -0.001 0.000 0.216 414 A C -0.208 177.291 177.584 -0.142 0.000 1.186 414 A CA 1.324 53.280 52.037 -0.135 0.000 0.620 414 A CB -1.526 17.388 19.000 -0.144 0.000 0.822 414 A HN 0.208 nan 8.150 nan 0.000 0.443 415 P HA -0.104 nan 4.420 nan 0.000 0.215 415 P C 1.764 178.735 177.300 -0.547 0.000 1.153 415 P CA 1.739 64.679 63.100 -0.267 0.000 0.853 415 P CB -0.372 31.234 31.700 -0.157 0.000 0.788 416 G N 0.108 108.554 108.800 -0.590 0.000 2.440 416 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.218 416 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.218 416 G C 1.660 176.464 174.900 -0.161 0.000 1.154 416 G CA 1.082 45.967 45.100 -0.357 0.000 0.767 416 G HN 0.336 nan 8.290 nan 0.000 0.552 417 A N 1.076 123.811 122.820 -0.141 0.000 1.898 417 A HA 0.323 4.642 4.320 -0.001 0.000 0.216 417 A C 2.829 180.341 177.584 -0.119 0.000 1.181 417 A CA 2.184 54.156 52.037 -0.108 0.000 0.620 417 A CB -0.793 18.151 19.000 -0.094 0.000 0.819 417 A HN 0.805 nan 8.150 nan 0.000 0.442 418 A N -0.019 122.726 122.820 -0.125 0.000 1.902 418 A HA 0.140 4.460 4.320 -0.001 0.000 0.217 418 A C 2.509 180.038 177.584 -0.091 0.000 1.181 418 A CA 2.136 54.117 52.037 -0.093 0.000 0.623 418 A CB -1.052 17.900 19.000 -0.081 0.000 0.818 418 A HN 1.059 nan 8.150 nan 0.000 0.443 419 A N 0.364 123.110 122.820 -0.124 0.000 1.883 419 A HA -0.262 4.057 4.320 -0.001 0.000 0.217 419 A C 1.905 179.411 177.584 -0.131 0.000 1.186 419 A CA 1.991 53.971 52.037 -0.096 0.000 0.624 419 A CB -0.916 18.066 19.000 -0.030 0.000 0.822 419 A HN 0.705 nan 8.150 nan 0.000 0.444 420 N N -1.355 117.229 118.700 -0.194 0.000 2.188 420 N HA -0.146 4.594 4.740 -0.001 0.000 0.184 420 N C 1.949 177.326 175.510 -0.221 0.000 1.018 420 N CA 1.306 54.148 53.050 -0.347 0.000 0.858 420 N CB -0.113 38.033 38.487 -0.568 0.000 0.989 420 N HN 0.452 nan 8.380 nan 0.000 0.426 421 R N 1.019 121.440 120.500 -0.133 0.000 2.073 421 R HA 0.039 4.378 4.340 -0.001 0.000 0.229 421 R C 1.712 177.988 176.300 -0.039 0.000 1.120 421 R CA 0.938 56.994 56.100 -0.074 0.000 0.967 421 R CB -0.723 29.544 30.300 -0.055 0.000 0.862 421 R HN -0.014 nan 8.270 nan 0.000 0.436 422 V N 1.107 121.010 119.914 -0.017 0.000 2.287 422 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 422 V C 2.371 178.462 176.094 -0.005 0.000 1.053 422 V CA 2.066 64.388 62.300 0.037 0.000 1.027 422 V CB -1.035 30.855 31.823 0.112 0.000 0.646 422 V HN 0.554 nan 8.190 nan 0.000 0.447 423 A N -0.201 122.586 122.820 -0.055 0.000 1.883 423 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 423 A C 2.187 179.746 177.584 -0.042 0.000 1.186 423 A CA 2.309 54.301 52.037 -0.074 0.000 0.624 423 A CB -0.615 18.306 19.000 -0.132 0.000 0.822 423 A HN 0.502 nan 8.150 nan 0.000 0.444 424 L N -0.229 120.970 121.223 -0.041 0.000 2.056 424 L HA -0.111 4.228 4.340 -0.001 0.000 0.207 424 L C 2.163 179.034 176.870 0.001 0.000 1.078 424 L CA 2.372 57.212 54.840 -0.001 0.000 0.749 424 L CB -0.512 41.551 42.059 0.008 0.000 0.901 424 L HN 0.498 nan 8.230 nan 0.000 0.433 425 E N -0.167 120.026 120.200 -0.011 0.000 2.072 425 E HA -0.181 4.168 4.350 -0.001 0.000 0.191 425 E C 2.197 178.781 176.600 -0.027 0.000 0.985 425 E CA 1.015 57.407 56.400 -0.015 0.000 0.801 425 E CB -0.301 29.389 29.700 -0.016 0.000 0.750 425 E HN 0.673 nan 8.360 nan 0.000 0.452 426 A N 0.947 123.747 122.820 -0.034 0.000 1.908 426 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 426 A C 2.444 180.014 177.584 -0.024 0.000 1.181 426 A CA 1.367 53.377 52.037 -0.046 0.000 0.627 426 A CB -0.905 18.068 19.000 -0.044 0.000 0.818 426 A HN 0.362 nan 8.150 nan 0.000 0.445 427 C N -1.306 117.991 119.300 -0.005 0.000 2.440 427 C HA -0.047 4.413 4.460 -0.001 0.000 0.278 427 C C 3.023 178.023 174.990 0.016 0.000 1.295 427 C CA 1.452 60.479 59.018 0.014 0.000 1.738 427 C CB -1.459 26.302 27.740 0.036 0.000 1.987 427 C HN 0.651 nan 8.230 nan 0.000 0.492 428 T N 0.036 114.598 114.554 0.013 0.000 2.770 428 T HA -0.214 4.135 4.350 -0.001 0.000 0.263 428 T C 1.881 176.583 174.700 0.004 0.000 1.039 428 T CA 1.468 63.577 62.100 0.016 0.000 1.142 428 T CB -0.344 68.534 68.868 0.017 0.000 0.868 428 T HN 0.644 nan 8.240 nan 0.000 0.435 429 Q N 0.708 120.501 119.800 -0.012 0.000 2.030 429 Q HA -0.157 4.183 4.340 -0.001 0.000 0.204 429 Q C 2.536 178.526 176.000 -0.018 0.000 0.986 429 Q CA 1.708 57.497 55.803 -0.023 0.000 0.843 429 Q CB -0.345 28.364 28.738 -0.049 0.000 0.904 429 Q HN 0.520 nan 8.270 nan 0.000 0.420 430 A N 1.381 124.192 122.820 -0.016 0.000 1.892 430 A HA -0.255 4.065 4.320 -0.001 0.000 0.218 430 A C 2.168 179.753 177.584 0.002 0.000 1.188 430 A CA 1.723 53.755 52.037 -0.008 0.000 0.631 430 A CB -0.829 18.170 19.000 -0.001 0.000 0.822 430 A HN 0.411 nan 8.150 nan 0.000 0.447 431 R N -0.022 120.483 120.500 0.009 0.000 2.091 431 R HA -0.148 4.192 4.340 -0.001 0.000 0.238 431 R C 1.894 178.200 176.300 0.010 0.000 1.136 431 R CA 1.888 57.997 56.100 0.014 0.000 0.959 431 R CB -0.552 29.762 30.300 0.022 0.000 0.856 431 R HN 0.762 nan 8.270 nan 0.000 0.437 432 N N 0.151 118.855 118.700 0.006 0.000 2.244 432 N HA -0.139 4.601 4.740 -0.001 0.000 0.183 432 N C 0.993 176.503 175.510 -0.001 0.000 1.016 432 N CA 0.834 53.886 53.050 0.004 0.000 0.866 432 N CB 0.003 38.491 38.487 0.002 0.000 0.980 432 N HN 0.372 nan 8.380 nan 0.000 0.430 433 E N -0.156 120.041 120.200 -0.005 0.000 2.516 433 E HA 0.005 4.355 4.350 -0.001 0.000 0.199 433 E C 0.954 177.552 176.600 -0.002 0.000 1.069 433 E CA 0.128 56.524 56.400 -0.007 0.000 0.876 433 E CB 0.125 29.818 29.700 -0.013 0.000 0.843 433 E HN 0.468 nan 8.360 nan 0.000 0.530 434 G N 1.629 110.430 108.800 0.002 0.000 2.175 434 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.244 434 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.244 434 G C 0.220 175.124 174.900 0.006 0.000 0.982 434 G CA -0.335 44.767 45.100 0.004 0.000 0.641 434 G HN 0.105 nan 8.290 nan 0.000 0.527 435 R N 0.697 121.200 120.500 0.006 0.000 2.643 435 R HA 0.310 4.649 4.340 -0.001 0.000 0.270 435 R C -0.609 175.700 176.300 0.014 0.000 1.061 435 R CA -0.147 55.959 56.100 0.010 0.000 1.107 435 R CB 0.539 30.845 30.300 0.010 0.000 0.999 435 R HN 0.253 nan 8.270 nan 0.000 0.460 436 D N 3.000 123.409 120.400 0.016 0.000 2.380 436 D HA 0.080 4.720 4.640 -0.001 0.000 0.230 436 D C 1.085 177.401 176.300 0.026 0.000 1.154 436 D CA -0.195 53.816 54.000 0.018 0.000 0.859 436 D CB 0.655 41.464 40.800 0.015 0.000 1.045 436 D HN 0.409 nan 8.370 nan 0.000 0.495 437 L N 3.109 124.350 121.223 0.030 0.000 2.131 437 L HA -0.122 4.218 4.340 -0.001 0.000 0.210 437 L C 2.353 179.251 176.870 0.046 0.000 1.092 437 L CA 1.103 55.968 54.840 0.041 0.000 0.759 437 L CB -0.361 41.725 42.059 0.046 0.000 0.903 437 L HN 0.480 nan 8.230 nan 0.000 0.435 438 A N 0.082 122.923 122.820 0.034 0.000 1.940 438 A HA -0.224 4.096 4.320 -0.001 0.000 0.219 438 A C 2.353 179.958 177.584 0.035 0.000 1.176 438 A CA 1.765 53.821 52.037 0.033 0.000 0.631 438 A CB -0.318 18.693 19.000 0.019 0.000 0.814 438 A HN 0.258 nan 8.150 nan 0.000 0.446 439 R N -0.613 119.906 120.500 0.031 0.000 2.075 439 R HA 0.123 4.462 4.340 -0.001 0.000 0.220 439 R C 1.510 177.834 176.300 0.039 0.000 1.118 439 R CA 1.453 57.572 56.100 0.030 0.000 0.986 439 R CB -0.120 30.194 30.300 0.022 0.000 0.884 439 R HN 0.636 nan 8.270 nan 0.000 0.439 440 E N -0.827 119.398 120.200 0.041 0.000 2.476 440 E HA 0.149 4.498 4.350 -0.001 0.000 0.196 440 E C 1.422 178.059 176.600 0.062 0.000 1.029 440 E CA 0.253 56.681 56.400 0.046 0.000 0.896 440 E CB 0.710 30.431 29.700 0.034 0.000 1.012 440 E HN 0.406 nan 8.360 nan 0.000 0.475 441 G N 1.518 110.363 108.800 0.074 0.000 2.491 441 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.218 441 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.218 441 G C 1.541 176.523 174.900 0.137 0.000 1.180 441 G CA 0.887 46.044 45.100 0.096 0.000 0.774 441 G HN 0.400 nan 8.290 nan 0.000 0.562 442 G N 0.763 109.663 108.800 0.168 0.000 2.469 442 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.219 442 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.219 442 G C 1.489 176.516 174.900 0.211 0.000 1.150 442 G CA 1.451 46.700 45.100 0.249 0.000 0.763 442 G HN 0.365 nan 8.290 nan 0.000 0.561 443 D N 0.050 120.527 120.400 0.128 0.000 2.144 443 D HA -0.066 4.574 4.640 -0.001 0.000 0.200 443 D C 2.777 179.122 176.300 0.074 0.000 0.978 443 D CA 0.609 54.667 54.000 0.096 0.000 0.833 443 D CB -0.422 40.416 40.800 0.064 0.000 0.961 443 D HN 0.218 nan 8.370 nan 0.000 0.470 444 V N 1.555 121.506 119.914 0.061 0.000 2.295 444 V HA -0.219 3.901 4.120 -0.001 0.000 0.246 444 V C 2.448 178.548 176.094 0.011 0.000 1.049 444 V CA 1.024 63.342 62.300 0.030 0.000 1.024 444 V CB -0.244 31.594 31.823 0.025 0.000 0.648 444 V HN 0.173 nan 8.190 nan 0.000 0.447 445 I N -0.156 120.419 120.570 0.009 0.000 2.179 445 I HA -0.189 3.980 4.170 -0.001 0.000 0.242 445 I C 2.640 178.697 176.117 -0.101 0.000 1.088 445 I CA 1.615 62.848 61.300 -0.112 0.000 1.357 445 I CB -1.283 36.560 38.000 -0.262 0.000 1.051 445 I HN 0.299 nan 8.210 nan 0.000 0.409 446 R N 0.286 120.809 120.500 0.037 0.000 2.091 446 R HA -0.141 4.198 4.340 -0.001 0.000 0.238 446 R C 2.549 178.887 176.300 0.063 0.000 1.136 446 R CA 1.734 57.891 56.100 0.096 0.000 0.959 446 R CB -0.227 30.182 30.300 0.182 0.000 0.856 446 R HN 0.280 nan 8.270 nan 0.000 0.437 447 S N 0.351 116.085 115.700 0.056 0.000 2.356 447 S HA -0.151 4.318 4.470 -0.001 0.000 0.223 447 S C 2.017 176.672 174.600 0.091 0.000 1.032 447 S CA 1.297 59.533 58.200 0.060 0.000 1.005 447 S CB -0.173 63.046 63.200 0.032 0.000 0.867 447 S HN 0.503 nan 8.310 nan 0.000 0.449 448 A N 0.424 123.282 122.820 0.064 0.000 1.933 448 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 448 A C 2.393 180.063 177.584 0.143 0.000 1.175 448 A CA 1.574 53.689 52.037 0.129 0.000 0.628 448 A CB -1.266 17.766 19.000 0.054 0.000 0.814 448 A HN 0.638 nan 8.150 nan 0.000 0.444 449 C N -0.545 118.771 119.300 0.026 0.000 2.413 449 C HA -0.091 4.368 4.460 -0.001 0.000 0.276 449 C C 2.679 177.693 174.990 0.039 0.000 1.248 449 C CA 1.286 60.300 59.018 -0.007 0.000 1.742 449 C CB -0.849 26.868 27.740 -0.038 0.000 2.017 449 C HN 0.614 nan 8.230 nan 0.000 0.481 450 K N -0.752 119.699 120.400 0.084 0.000 2.147 450 K HA -0.197 4.122 4.320 -0.001 0.000 0.205 450 K C 1.878 178.554 176.600 0.126 0.000 1.049 450 K CA 1.607 57.949 56.287 0.093 0.000 0.936 450 K CB -0.243 32.318 32.500 0.102 0.000 0.722 450 K HN 0.783 nan 8.250 nan 0.000 0.446 451 W N 0.689 121.983 121.300 -0.011 0.000 2.539 451 W HA 0.098 4.758 4.660 -0.001 0.000 0.281 451 W C 0.462 176.980 176.519 -0.003 0.000 1.220 451 W CA 0.510 57.851 57.345 -0.006 0.000 1.332 451 W CB 0.179 29.633 29.460 -0.011 0.000 1.095 451 W HN -0.144 nan 8.180 nan 0.000 0.571 452 S N 1.104 116.684 115.700 -0.200 0.000 2.498 452 S HA 0.320 4.790 4.470 -0.001 0.000 0.324 452 S C -1.623 172.855 174.600 -0.203 0.000 1.071 452 S CA -1.587 56.368 58.200 -0.408 0.000 1.113 452 S CB 1.345 64.450 63.200 -0.159 0.000 0.976 452 S HN -0.129 nan 8.310 nan 0.000 0.462 453 P HA -0.046 nan 4.420 nan 0.000 0.218 453 P C 0.859 178.091 177.300 -0.114 0.000 1.149 453 P CA 1.026 64.117 63.100 -0.015 0.000 0.817 453 P CB 0.197 31.987 31.700 0.149 0.000 0.785 454 E N -0.501 119.636 120.200 -0.105 0.000 2.051 454 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 454 E C 1.875 178.367 176.600 -0.181 0.000 0.991 454 E CA 0.793 57.056 56.400 -0.228 0.000 0.799 454 E CB -1.278 28.360 29.700 -0.102 0.000 0.748 454 E HN 0.102 nan 8.360 nan 0.000 0.449 455 L N 0.687 121.829 121.223 -0.135 0.000 2.017 455 L HA -0.065 4.275 4.340 -0.001 0.000 0.208 455 L C 2.080 178.837 176.870 -0.187 0.000 1.073 455 L CA 2.118 56.881 54.840 -0.128 0.000 0.745 455 L CB -1.093 40.912 42.059 -0.090 0.000 0.894 455 L HN 0.119 nan 8.230 nan 0.000 0.432 456 A N -0.254 122.461 122.820 -0.175 0.000 1.903 456 A HA -0.253 4.067 4.320 -0.001 0.000 0.219 456 A C 2.460 179.897 177.584 -0.245 0.000 1.191 456 A CA 2.460 54.401 52.037 -0.160 0.000 0.638 456 A CB -1.341 17.600 19.000 -0.099 0.000 0.823 456 A HN 0.620 nan 8.150 nan 0.000 0.451 457 A N -0.671 121.896 122.820 -0.422 0.000 1.969 457 A HA 0.211 4.530 4.320 -0.001 0.000 0.218 457 A C 2.455 179.621 177.584 -0.697 0.000 1.169 457 A CA 2.014 53.672 52.037 -0.631 0.000 0.635 457 A CB -0.837 17.451 19.000 -1.188 0.000 0.810 457 A HN 1.080 nan 8.150 nan 0.000 0.445 458 A N -1.150 121.313 122.820 -0.596 0.000 1.897 458 A HA -0.088 4.232 4.320 -0.001 0.000 0.215 458 A C 2.265 179.704 177.584 -0.240 0.000 1.181 458 A CA 1.419 53.155 52.037 -0.501 0.000 0.620 458 A CB -1.200 17.769 19.000 -0.050 0.000 0.821 458 A HN 0.560 nan 8.150 nan 0.000 0.443 459 C N -0.540 118.655 119.300 -0.175 0.000 2.413 459 C HA -0.094 4.366 4.460 -0.001 0.000 0.276 459 C C 2.739 177.862 174.990 0.222 0.000 1.248 459 C CA 1.282 60.307 59.018 0.011 0.000 1.742 459 C CB -0.998 26.661 27.740 -0.136 0.000 2.017 459 C HN 0.578 nan 8.230 nan 0.000 0.481 460 E N 0.460 120.646 120.200 -0.024 0.000 2.077 460 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 460 E C 2.304 178.805 176.600 -0.165 0.000 0.989 460 E CA 1.009 57.370 56.400 -0.065 0.000 0.800 460 E CB -0.574 29.052 29.700 -0.124 0.000 0.746 460 E HN 0.483 nan 8.360 nan 0.000 0.452 461 V N -0.227 119.455 119.914 -0.387 0.000 2.343 461 V HA -0.197 3.922 4.120 -0.001 0.000 0.247 461 V C 1.561 177.365 176.094 -0.483 0.000 1.051 461 V CA 1.379 63.314 62.300 -0.609 0.000 1.036 461 V CB -0.314 30.811 31.823 -1.163 0.000 0.654 461 V HN 0.351 nan 8.190 nan 0.000 0.451 462 W N -0.440 120.791 121.300 -0.115 0.000 3.123 462 W HA 0.323 4.983 4.660 -0.001 0.000 0.383 462 W C 1.901 178.297 176.519 -0.205 0.000 1.102 462 W CA -0.859 56.332 57.345 -0.256 0.000 1.865 462 W CB -0.363 28.745 29.460 -0.587 0.000 1.111 462 W HN 0.265 nan 8.180 nan 0.000 0.621 463 K N 1.127 121.583 120.400 0.093 0.000 2.059 463 K HA -0.246 4.074 4.320 -0.001 0.000 0.212 463 K C 1.474 177.908 176.600 -0.277 0.000 1.050 463 K CA 1.829 58.005 56.287 -0.184 0.000 0.927 463 K CB 0.254 32.686 32.500 -0.113 0.000 0.714 463 K HN -0.160 nan 8.250 nan 0.000 0.447 464 E N 0.225 120.341 120.200 -0.139 0.000 2.358 464 E HA -0.004 4.345 4.350 -0.001 0.000 0.195 464 E C -0.028 176.510 176.600 -0.103 0.000 1.010 464 E CA 0.316 56.639 56.400 -0.128 0.000 0.856 464 E CB 0.143 29.790 29.700 -0.088 0.000 0.795 464 E HN 0.212 nan 8.360 nan 0.000 0.504 465 I N 1.710 122.251 120.570 -0.049 0.000 2.379 465 I HA 0.186 4.355 4.170 -0.001 0.000 0.290 465 I C 0.271 176.392 176.117 0.005 0.000 1.063 465 I CA 0.062 61.344 61.300 -0.031 0.000 1.351 465 I CB 0.354 38.387 38.000 0.055 0.000 1.410 465 I HN -0.166 nan 8.210 nan 0.000 0.505 466 K N 5.278 125.547 120.400 -0.219 0.000 2.443 466 K HA 0.620 4.939 4.320 -0.001 0.000 0.251 466 K C -1.457 174.890 176.600 -0.422 0.000 0.972 466 K CA -0.571 55.627 56.287 -0.149 0.000 0.833 466 K CB 2.521 34.977 32.500 -0.073 0.000 1.317 466 K HN 0.185 nan 8.250 nan 0.000 0.441 467 F N 1.547 121.601 119.950 0.174 0.000 2.552 467 F HA 0.296 4.823 4.527 -0.001 0.000 0.369 467 F C -0.516 175.381 175.800 0.162 0.000 1.112 467 F CA -0.507 57.619 58.000 0.209 0.000 1.129 467 F CB 1.475 40.610 39.000 0.225 0.000 1.360 467 F HN 0.304 nan 8.300 nan 0.000 0.473 468 E N 3.259 123.507 120.200 0.080 0.000 2.186 468 E HA 0.562 4.911 4.350 -0.001 0.000 0.255 468 E C -1.219 175.231 176.600 -0.250 0.000 0.881 468 E CA -0.355 56.038 56.400 -0.011 0.000 0.752 468 E CB 1.539 31.199 29.700 -0.066 0.000 1.176 468 E HN 0.315 nan 8.360 nan 0.000 0.421 469 F N 0.454 120.455 119.950 0.084 0.000 2.629 469 F HA 0.228 4.754 4.527 -0.001 0.000 0.316 469 F C 0.087 175.918 175.800 0.052 0.000 1.081 469 F CA -1.229 56.810 58.000 0.066 0.000 0.954 469 F CB 1.378 40.422 39.000 0.074 0.000 1.337 469 F HN 0.227 nan 8.300 nan 0.000 0.474 470 D N 0.892 121.444 120.400 0.253 0.000 2.417 470 D HA 0.136 4.776 4.640 -0.001 0.000 0.250 470 D C -0.473 175.912 176.300 0.141 0.000 1.166 470 D CA 0.333 54.424 54.000 0.152 0.000 0.881 470 D CB 0.780 41.652 40.800 0.119 0.000 1.164 470 D HN 0.403 nan 8.370 nan 0.000 0.467 471 T N 5.731 120.350 114.554 0.108 0.000 2.870 471 T HA 0.087 4.437 4.350 -0.001 0.000 0.300 471 T C 1.463 176.208 174.700 0.075 0.000 0.989 471 T CA -0.703 61.452 62.100 0.091 0.000 1.139 471 T CB 0.759 69.677 68.868 0.084 0.000 0.920 471 T HN 0.303 nan 8.240 nan 0.000 0.537 472 I N 1.731 122.339 120.570 0.063 0.000 2.296 472 I HA 0.021 4.191 4.170 -0.001 0.000 0.242 472 I C 1.489 177.647 176.117 0.068 0.000 1.087 472 I CA 0.864 62.197 61.300 0.055 0.000 1.393 472 I CB -0.770 37.250 38.000 0.033 0.000 1.093 472 I HN 0.581 nan 8.210 nan 0.000 0.421 473 D N 2.754 123.200 120.400 0.076 0.000 2.671 473 D HA 0.037 4.676 4.640 -0.001 0.000 0.228 473 D C 0.153 176.536 176.300 0.138 0.000 1.102 473 D CA 0.157 54.223 54.000 0.109 0.000 1.044 473 D CB -0.326 40.532 40.800 0.097 0.000 1.113 473 D HN 0.066 nan 8.370 nan 0.000 0.480 474 K N 1.299 121.767 120.400 0.114 0.000 2.154 474 K HA 0.292 4.612 4.320 -0.001 0.000 0.264 474 K C 0.680 177.352 176.600 0.119 0.000 1.008 474 K CA -0.752 55.597 56.287 0.103 0.000 0.937 474 K CB 1.224 33.769 32.500 0.075 0.000 1.002 474 K HN 0.275 nan 8.250 nan 0.000 0.469 475 L N 0.000 121.283 121.223 0.100 0.000 2.949 475 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 475 L CA 0.000 54.893 54.840 0.089 0.000 0.813 475 L CB 0.000 42.085 42.059 0.044 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502