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 3exf_1_D DATA FIRST_RESID 1 DATA SEQUENCE LQVTVRDAIN QGMDEELERD EKVFLLGEEV AQYDGAYKVS RGLWKKYGDK DATA SEQUENCE RIIDTPISEM GFAGIAVGAA MAGLRPICEF MTFNFSMQAI DQVINSAAKT DATA SEQUENCE YYMSGGLQPV PIVFRGPNGA SAGVAAQHSQ CFAAWYGHCP GLKVVSPWNS DATA SEQUENCE EDAKGLIKSA IRDNNPVVVL ENELMYGVPF EFPPEAQSKD FLIPIGKAKI DATA SEQUENCE ERQGTHITVV SHSRPVGHCL EAAAVLSKEG VECEVINMRT IRPMDMETIE DATA SEQUENCE ASVMKTNHLV TVEGGWPQFG VGAEICARIM EGPAFNFLDA PAVRVTGADV DATA SEQUENCE PMPYAKILED NSIPQVKDII FAIKKTLNI 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.901 176.870 0.052 0.000 1.165 1 L CA 0.000 54.863 54.840 0.039 0.000 0.813 1 L CB 0.000 42.072 42.059 0.023 0.000 0.961 2 Q N 1.277 121.081 119.800 0.007 0.000 2.267 2 Q HA 0.713 5.039 4.340 -0.023 0.000 0.255 2 Q C -0.545 175.406 176.000 -0.082 0.000 0.923 2 Q CA -0.398 55.396 55.803 -0.015 0.000 0.925 2 Q CB 2.572 31.283 28.738 -0.045 0.000 1.195 2 Q HN 0.734 nan 8.270 nan 0.000 0.417 3 V N 1.103 120.936 119.914 -0.136 0.000 2.638 3 V HA 0.568 4.674 4.120 -0.023 0.000 0.306 3 V C -0.170 175.821 176.094 -0.170 0.000 1.052 3 V CA -0.582 61.554 62.300 -0.273 0.000 0.885 3 V CB 1.991 33.438 31.823 -0.627 0.000 0.999 3 V HN 0.894 nan 8.190 nan 0.000 0.424 4 T N 2.867 117.347 114.554 -0.124 0.000 2.913 4 T HA 0.306 4.642 4.350 -0.023 0.000 0.297 4 T C 1.263 175.964 174.700 0.001 0.000 1.029 4 T CA 0.321 62.395 62.100 -0.044 0.000 1.104 4 T CB 1.383 70.232 68.868 -0.033 0.000 0.964 4 T HN 0.863 nan 8.240 nan 0.000 0.532 5 V N 2.602 122.576 119.914 0.099 0.000 2.313 5 V HA -0.279 3.827 4.120 -0.023 0.000 0.253 5 V C 2.968 179.143 176.094 0.134 0.000 1.070 5 V CA 2.613 65.000 62.300 0.144 0.000 1.057 5 V CB -1.096 30.840 31.823 0.188 0.000 0.653 5 V HN 1.025 nan 8.190 nan 0.000 0.450 6 R N 0.557 121.130 120.500 0.122 0.000 2.103 6 R HA -0.231 4.095 4.340 -0.023 0.000 0.234 6 R C 2.019 178.293 176.300 -0.043 0.000 1.132 6 R CA 2.551 58.641 56.100 -0.016 0.000 0.925 6 R CB -0.649 29.619 30.300 -0.054 0.000 0.842 6 R HN 0.652 nan 8.270 nan 0.000 0.430 7 D N 0.250 120.616 120.400 -0.057 0.000 2.264 7 D HA -0.106 4.520 4.640 -0.023 0.000 0.208 7 D C 1.789 178.037 176.300 -0.087 0.000 0.966 7 D CA 1.054 55.007 54.000 -0.078 0.000 0.864 7 D CB -0.135 40.599 40.800 -0.110 0.000 0.933 7 D HN 0.465 nan 8.370 nan 0.000 0.499 8 A N 1.808 124.570 122.820 -0.098 0.000 1.865 8 A HA -0.172 4.134 4.320 -0.023 0.000 0.217 8 A C 2.383 180.017 177.584 0.084 0.000 1.191 8 A CA 1.022 53.044 52.037 -0.024 0.000 0.623 8 A CB -0.831 18.210 19.000 0.068 0.000 0.826 8 A HN 0.169 nan 8.150 nan 0.000 0.444 9 I N -0.052 120.565 120.570 0.079 0.000 2.264 9 I HA -0.289 3.867 4.170 -0.023 0.000 0.248 9 I C 2.523 178.673 176.117 0.055 0.000 1.111 9 I CA 1.513 62.863 61.300 0.083 0.000 1.382 9 I CB -0.600 37.450 38.000 0.082 0.000 1.060 9 I HN 0.468 nan 8.210 nan 0.000 0.418 10 N N 1.034 119.748 118.700 0.024 0.000 2.084 10 N HA -0.225 4.501 4.740 -0.023 0.000 0.190 10 N C 1.933 177.472 175.510 0.048 0.000 1.030 10 N CA 1.716 54.781 53.050 0.024 0.000 0.849 10 N CB -0.025 38.464 38.487 0.002 0.000 1.012 10 N HN 0.476 nan 8.380 nan 0.000 0.423 11 Q N -0.250 119.579 119.800 0.049 0.000 2.084 11 Q HA -0.064 4.262 4.340 -0.023 0.000 0.202 11 Q C 2.126 178.184 176.000 0.096 0.000 0.978 11 Q CA 1.395 57.243 55.803 0.074 0.000 0.844 11 Q CB -0.391 28.398 28.738 0.084 0.000 0.898 11 Q HN 0.438 nan 8.270 nan 0.000 0.426 12 G N 0.928 109.794 108.800 0.110 0.000 2.491 12 G HA2 -0.312 3.634 3.960 -0.023 0.000 0.218 12 G HA3 -0.312 3.634 3.960 -0.023 0.000 0.218 12 G C 1.380 176.318 174.900 0.063 0.000 1.180 12 G CA 1.093 46.255 45.100 0.103 0.000 0.774 12 G HN 0.207 nan 8.290 nan 0.000 0.562 13 M N 0.009 119.638 119.600 0.049 0.000 2.117 13 M HA -0.045 4.421 4.480 -0.023 0.000 0.262 13 M C 2.279 178.593 176.300 0.024 0.000 1.065 13 M CA 1.725 57.036 55.300 0.017 0.000 1.114 13 M CB -0.239 32.368 32.600 0.012 0.000 1.361 13 M HN 0.226 nan 8.290 nan 0.000 0.408 14 D N 0.295 120.740 120.400 0.074 0.000 2.097 14 D HA -0.177 4.449 4.640 -0.023 0.000 0.195 14 D C 1.667 178.036 176.300 0.116 0.000 0.989 14 D CA 1.598 55.679 54.000 0.136 0.000 0.827 14 D CB -0.013 40.876 40.800 0.149 0.000 0.966 14 D HN 0.329 nan 8.370 nan 0.000 0.456 15 E N -0.278 119.976 120.200 0.090 0.000 2.130 15 E HA -0.187 4.149 4.350 -0.023 0.000 0.196 15 E C 2.056 178.684 176.600 0.047 0.000 0.998 15 E CA 1.126 57.573 56.400 0.077 0.000 0.806 15 E CB 0.066 29.814 29.700 0.080 0.000 0.738 15 E HN 0.284 nan 8.360 nan 0.000 0.459 16 E N 0.226 120.438 120.200 0.020 0.000 2.072 16 E HA -0.111 4.225 4.350 -0.023 0.000 0.190 16 E C 2.221 178.789 176.600 -0.054 0.000 0.982 16 E CA 0.566 56.958 56.400 -0.013 0.000 0.803 16 E CB -0.151 29.532 29.700 -0.027 0.000 0.755 16 E HN 0.276 nan 8.360 nan 0.000 0.453 17 L N 0.811 121.967 121.223 -0.112 0.000 1.989 17 L HA -0.231 4.095 4.340 -0.023 0.000 0.211 17 L C 2.610 179.365 176.870 -0.191 0.000 1.071 17 L CA 1.659 56.327 54.840 -0.288 0.000 0.749 17 L CB -0.457 41.192 42.059 -0.683 0.000 0.890 17 L HN 0.098 nan 8.230 nan 0.000 0.431 18 E N 0.362 120.555 120.200 -0.013 0.000 2.108 18 E HA -0.317 4.020 4.350 -0.023 0.000 0.203 18 E C 2.308 178.941 176.600 0.055 0.000 1.022 18 E CA 1.903 58.374 56.400 0.119 0.000 0.823 18 E CB -0.164 29.625 29.700 0.147 0.000 0.744 18 E HN 0.229 nan 8.360 nan 0.000 0.456 19 R N -0.193 120.323 120.500 0.025 0.000 2.093 19 R HA -0.054 4.272 4.340 -0.023 0.000 0.224 19 R C -0.250 176.055 176.300 0.008 0.000 1.101 19 R CA 1.340 57.453 56.100 0.021 0.000 0.979 19 R CB 0.140 30.451 30.300 0.017 0.000 0.877 19 R HN 0.132 nan 8.270 nan 0.000 0.441 20 D N 0.531 120.926 120.400 -0.008 0.000 2.620 20 D HA -0.009 4.617 4.640 -0.023 0.000 0.252 20 D C 0.398 176.690 176.300 -0.013 0.000 1.207 20 D CA -0.336 53.659 54.000 -0.008 0.000 0.884 20 D CB 1.554 42.348 40.800 -0.010 0.000 1.262 20 D HN 0.229 nan 8.370 nan 0.000 0.552 21 E N 3.355 123.554 120.200 -0.002 0.000 2.418 21 E HA -0.132 4.204 4.350 -0.023 0.000 0.197 21 E C 0.564 177.172 176.600 0.013 0.000 1.026 21 E CA 0.541 56.940 56.400 -0.002 0.000 0.862 21 E CB 0.101 29.806 29.700 0.008 0.000 0.799 21 E HN 0.397 nan 8.360 nan 0.000 0.518 22 K N 0.783 121.195 120.400 0.021 0.000 2.362 22 K HA 0.048 4.354 4.320 -0.023 0.000 0.200 22 K C 0.343 177.012 176.600 0.115 0.000 1.046 22 K CA 0.295 56.610 56.287 0.047 0.000 0.952 22 K CB 0.317 32.836 32.500 0.032 0.000 0.753 22 K HN -0.008 nan 8.250 nan 0.000 0.466 23 V N 2.679 122.636 119.914 0.072 0.000 2.465 23 V HA 0.225 4.331 4.120 -0.023 0.000 0.279 23 V C -0.253 175.921 176.094 0.133 0.000 1.045 23 V CA -0.460 61.873 62.300 0.056 0.000 0.938 23 V CB 0.482 32.277 31.823 -0.046 0.000 0.986 23 V HN 0.108 nan 8.190 nan 0.000 0.467 24 F N 4.555 124.444 119.950 -0.102 0.000 2.726 24 F HA 0.931 5.441 4.527 -0.028 0.000 0.324 24 F C -1.389 174.354 175.800 -0.094 0.000 1.140 24 F CA -1.802 56.137 58.000 -0.102 0.000 0.964 24 F CB 1.582 40.541 39.000 -0.068 0.000 1.399 24 F HN 0.385 nan 8.300 nan 0.000 0.491 25 L N 2.677 123.789 121.223 -0.184 0.000 2.409 25 L HA 0.892 5.218 4.340 -0.023 0.000 0.262 25 L C -1.691 175.103 176.870 -0.128 0.000 0.992 25 L CA -0.967 53.711 54.840 -0.269 0.000 0.817 25 L CB 2.112 44.094 42.059 -0.127 0.000 1.350 25 L HN 1.012 nan 8.230 nan 0.000 0.411 26 L N 1.586 122.689 121.223 -0.199 0.000 2.582 26 L HA 1.116 5.442 4.340 -0.023 0.000 0.257 26 L C -0.675 176.033 176.870 -0.269 0.000 0.974 26 L CA -0.011 54.733 54.840 -0.160 0.000 0.851 26 L CB 1.926 43.945 42.059 -0.067 0.000 1.424 26 L HN 0.942 nan 8.230 nan 0.000 0.412 27 G N 0.817 109.382 108.800 -0.391 0.000 2.320 27 G HA2 0.308 4.254 3.960 -0.023 0.000 0.296 27 G HA3 0.308 4.254 3.960 -0.023 0.000 0.296 27 G C -1.900 172.715 174.900 -0.475 0.000 1.306 27 G CA -0.853 43.941 45.100 -0.510 0.000 0.836 27 G HN 0.804 nan 8.290 nan 0.000 0.517 28 E N 0.882 120.889 120.200 -0.323 0.000 2.373 28 E HA 0.394 4.730 4.350 -0.023 0.000 0.267 28 E C -0.186 176.303 176.600 -0.186 0.000 1.032 28 E CA -0.111 56.162 56.400 -0.212 0.000 0.889 28 E CB 0.629 30.273 29.700 -0.093 0.000 0.984 28 E HN 0.397 nan 8.360 nan 0.000 0.425 29 E N 0.557 120.636 120.200 -0.203 0.000 2.604 29 E HA -0.221 4.115 4.350 -0.023 0.000 0.255 29 E C 0.556 177.077 176.600 -0.131 0.000 1.164 29 E CA 0.423 56.694 56.400 -0.215 0.000 0.737 29 E CB -1.709 27.720 29.700 -0.452 0.000 1.317 29 E HN 0.383 nan 8.360 nan 0.000 0.417 30 V N -1.319 118.517 119.914 -0.129 0.000 2.878 30 V HA -0.026 4.080 4.120 -0.023 0.000 0.250 30 V C 1.915 177.986 176.094 -0.039 0.000 1.075 30 V CA 1.761 64.015 62.300 -0.076 0.000 1.096 30 V CB 0.143 31.911 31.823 -0.092 0.000 0.724 30 V HN 0.493 nan 8.190 nan 0.000 0.467 31 A N -0.089 122.657 122.820 -0.123 0.000 2.070 31 A HA -0.042 4.264 4.320 -0.023 0.000 0.221 31 A C 1.914 179.393 177.584 -0.175 0.000 1.603 31 A CA 0.856 52.785 52.037 -0.181 0.000 0.639 31 A CB -0.305 18.334 19.000 -0.602 0.000 1.235 31 A HN 0.500 nan 8.150 nan 0.000 0.518 32 Q N -1.810 117.707 119.800 -0.472 0.000 2.432 32 Q HA 0.064 4.390 4.340 -0.023 0.000 0.205 32 Q C 1.290 177.260 176.000 -0.050 0.000 0.945 32 Q CA 0.791 56.393 55.803 -0.334 0.000 0.924 32 Q CB -0.146 28.206 28.738 -0.643 0.000 1.016 32 Q HN 0.764 nan 8.270 nan 0.000 0.503 33 Y N 1.665 121.879 120.300 -0.144 0.000 2.529 33 Y HA -0.054 4.430 4.550 -0.109 0.000 0.290 33 Y C -0.195 175.676 175.900 -0.049 0.000 1.177 33 Y CA 0.037 58.086 58.100 -0.085 0.000 1.305 33 Y CB 0.366 38.767 38.460 -0.100 0.000 1.047 33 Y HN 0.085 nan 8.280 nan 0.000 0.522 34 D N 0.934 121.423 120.400 0.147 0.000 2.882 34 D HA -0.174 4.452 4.640 -0.023 0.000 0.229 34 D C 0.450 176.827 176.300 0.129 0.000 1.167 34 D CA 1.754 55.830 54.000 0.127 0.000 0.759 34 D CB -1.321 39.530 40.800 0.085 0.000 1.088 34 D HN 0.742 nan 8.370 nan 0.000 0.425 35 G N -1.724 107.155 108.800 0.131 0.000 2.777 35 G HA2 0.152 4.098 3.960 -0.023 0.000 0.686 35 G HA3 0.152 4.098 3.960 -0.023 0.000 0.686 35 G C 1.009 175.922 174.900 0.023 0.000 1.177 35 G CA 0.101 45.228 45.100 0.045 0.000 0.775 35 G HN 0.776 nan 8.290 nan 0.000 0.613 36 A N 1.164 123.894 122.820 -0.150 0.000 1.972 36 A HA 0.137 4.443 4.320 -0.023 0.000 0.219 36 A C 1.489 178.736 177.584 -0.561 0.000 1.169 36 A CA 2.398 54.183 52.037 -0.420 0.000 0.635 36 A CB -0.161 18.548 19.000 -0.484 0.000 0.810 36 A HN 1.251 nan 8.150 nan 0.000 0.446 37 Y N -0.900 119.439 120.300 0.065 0.000 2.720 37 Y HA 0.243 4.787 4.550 -0.009 0.000 0.268 37 Y C 0.582 176.453 175.900 -0.047 0.000 1.142 37 Y CA -0.757 57.380 58.100 0.062 0.000 1.193 37 Y CB 0.431 38.977 38.460 0.143 0.000 1.176 37 Y HN 0.203 nan 8.280 nan 0.000 0.542 38 K N -1.468 118.961 120.400 0.049 0.000 3.086 38 K HA -0.265 4.041 4.320 -0.023 0.000 0.288 38 K C 1.312 177.886 176.600 -0.043 0.000 1.127 38 K CA 0.867 57.167 56.287 0.022 0.000 0.854 38 K CB -2.059 30.457 32.500 0.028 0.000 1.213 38 K HN 0.339 nan 8.250 nan 0.000 0.456 39 V N 0.900 120.742 119.914 -0.120 0.000 2.278 39 V HA -0.266 3.840 4.120 -0.023 0.000 0.251 39 V C 1.736 177.802 176.094 -0.047 0.000 1.062 39 V CA 2.486 64.690 62.300 -0.161 0.000 1.038 39 V CB -0.494 31.189 31.823 -0.233 0.000 0.646 39 V HN 0.590 nan 8.190 nan 0.000 0.447 40 S N 0.174 115.873 115.700 -0.001 0.000 2.849 40 S HA 0.233 4.689 4.470 -0.023 0.000 0.244 40 S C 0.378 175.018 174.600 0.066 0.000 1.297 40 S CA -0.428 57.795 58.200 0.038 0.000 1.241 40 S CB -0.484 62.743 63.200 0.046 0.000 0.958 40 S HN 0.492 nan 8.310 nan 0.000 0.489 41 R N 0.604 121.131 120.500 0.044 0.000 2.389 41 R HA 0.411 4.737 4.340 -0.023 0.000 0.295 41 R C 1.483 177.819 176.300 0.060 0.000 1.075 41 R CA 1.097 57.228 56.100 0.051 0.000 1.005 41 R CB 0.070 30.382 30.300 0.021 0.000 0.987 41 R HN 0.652 nan 8.270 nan 0.000 0.452 42 G N 3.490 112.337 108.800 0.077 0.000 2.353 42 G HA2 -0.359 3.587 3.960 -0.023 0.000 0.258 42 G HA3 -0.359 3.587 3.960 -0.023 0.000 0.258 42 G C 0.735 175.680 174.900 0.074 0.000 1.013 42 G CA 0.434 45.567 45.100 0.055 0.000 0.622 42 G HN 0.552 nan 8.290 nan 0.000 0.535 43 L N -0.629 120.674 121.223 0.132 0.000 2.034 43 L HA -0.077 4.249 4.340 -0.023 0.000 0.217 43 L C 2.380 179.414 176.870 0.274 0.000 1.077 43 L CA 2.804 57.778 54.840 0.223 0.000 0.769 43 L CB -1.071 41.125 42.059 0.228 0.000 0.890 43 L HN 0.655 nan 8.230 nan 0.000 0.435 44 W N 0.493 121.844 121.300 0.085 0.000 2.358 44 W HA -0.208 4.491 4.660 0.065 0.000 0.303 44 W C 2.628 179.165 176.519 0.030 0.000 1.208 44 W CA 1.736 59.123 57.345 0.070 0.000 1.274 44 W CB -0.288 29.198 29.460 0.043 0.000 1.138 44 W HN 0.006 nan 8.180 nan 0.000 0.515 45 K N 0.144 120.413 120.400 -0.218 0.000 2.280 45 K HA -0.211 4.095 4.320 -0.023 0.000 0.202 45 K C 2.086 178.438 176.600 -0.412 0.000 1.047 45 K CA 1.608 57.603 56.287 -0.486 0.000 0.942 45 K CB -0.168 32.187 32.500 -0.241 0.000 0.739 45 K HN 0.165 nan 8.250 nan 0.000 0.457 46 K N -0.976 119.231 120.400 -0.321 0.000 2.308 46 K HA -0.029 4.277 4.320 -0.023 0.000 0.197 46 K C 0.755 177.056 176.600 -0.499 0.000 1.049 46 K CA 0.660 56.686 56.287 -0.435 0.000 0.991 46 K CB 0.343 32.517 32.500 -0.543 0.000 0.836 46 K HN 0.052 nan 8.250 nan 0.000 0.500 47 Y N -0.021 120.222 120.300 -0.095 0.000 2.426 47 Y HA 0.328 4.862 4.550 -0.028 0.000 0.249 47 Y C 0.715 176.601 175.900 -0.024 0.000 1.103 47 Y CA 0.164 58.244 58.100 -0.033 0.000 1.256 47 Y CB 1.268 39.746 38.460 0.029 0.000 1.208 47 Y HN 0.228 nan 8.280 nan 0.000 0.519 48 G N 0.812 109.630 108.800 0.030 0.000 2.814 48 G HA2 -0.269 3.677 3.960 -0.023 0.000 0.677 48 G HA3 -0.269 3.677 3.960 -0.023 0.000 0.677 48 G C 0.084 175.159 174.900 0.291 0.000 1.429 48 G CA -0.187 44.941 45.100 0.047 0.000 0.868 48 G HN 0.171 nan 8.290 nan 0.000 0.553 49 D N 0.088 120.702 120.400 0.356 0.000 2.200 49 D HA -0.217 4.409 4.640 -0.023 0.000 0.192 49 D C 2.206 178.603 176.300 0.160 0.000 1.008 49 D CA 1.974 56.140 54.000 0.277 0.000 0.872 49 D CB -0.086 40.827 40.800 0.187 0.000 0.923 49 D HN 0.770 nan 8.370 nan 0.000 0.447 50 K N 0.417 120.886 120.400 0.115 0.000 2.032 50 K HA -0.139 4.167 4.320 -0.023 0.000 0.209 50 K C 1.859 178.487 176.600 0.047 0.000 1.048 50 K CA 1.191 57.504 56.287 0.043 0.000 0.927 50 K CB 0.245 32.760 32.500 0.025 0.000 0.712 50 K HN 0.015 nan 8.250 nan 0.000 0.441 51 R N -0.350 120.227 120.500 0.129 0.000 2.225 51 R HA 0.178 4.504 4.340 -0.023 0.000 0.194 51 R C 0.106 176.545 176.300 0.231 0.000 0.957 51 R CA 0.126 56.325 56.100 0.165 0.000 1.042 51 R CB 0.556 30.911 30.300 0.092 0.000 1.004 51 R HN 0.171 nan 8.270 nan 0.000 0.509 52 I N 2.603 123.316 120.570 0.239 0.000 2.390 52 I HA 0.384 4.540 4.170 -0.023 0.000 0.283 52 I C -0.218 175.992 176.117 0.156 0.000 1.016 52 I CA -1.457 59.971 61.300 0.214 0.000 1.151 52 I CB 1.059 39.243 38.000 0.307 0.000 1.293 52 I HN -0.088 nan 8.210 nan 0.000 0.458 53 I N 4.818 125.443 120.570 0.091 0.000 2.389 53 I HA 0.274 4.430 4.170 -0.023 0.000 0.288 53 I C -0.105 175.954 176.117 -0.096 0.000 0.999 53 I CA -0.709 60.602 61.300 0.018 0.000 1.129 53 I CB 1.744 39.788 38.000 0.073 0.000 1.288 53 I HN 0.316 nan 8.210 nan 0.000 0.444 54 D N 5.022 125.332 120.400 -0.149 0.000 2.371 54 D HA 0.159 4.785 4.640 -0.023 0.000 0.256 54 D C 0.281 176.460 176.300 -0.201 0.000 1.193 54 D CA 0.277 54.158 54.000 -0.198 0.000 0.881 54 D CB 1.275 41.947 40.800 -0.214 0.000 1.143 54 D HN 0.558 nan 8.370 nan 0.000 0.473 55 T N 0.277 114.654 114.554 -0.296 0.000 2.934 55 T HA 0.641 4.977 4.350 -0.023 0.000 0.283 55 T C -2.281 172.314 174.700 -0.175 0.000 1.005 55 T CA -1.746 60.171 62.100 -0.305 0.000 1.041 55 T CB 1.580 70.002 68.868 -0.743 0.000 1.042 55 T HN -0.016 nan 8.240 nan 0.000 0.505 56 P HA 0.322 nan 4.420 nan 0.000 0.275 56 P C -0.214 177.131 177.300 0.074 0.000 1.270 56 P CA -0.617 62.486 63.100 0.004 0.000 0.791 56 P CB 0.237 31.963 31.700 0.043 0.000 1.089 57 I N 0.303 120.917 120.570 0.073 0.000 2.212 57 I HA 0.055 4.211 4.170 -0.023 0.000 0.285 57 I C -0.126 176.081 176.117 0.149 0.000 1.116 57 I CA 0.713 62.079 61.300 0.111 0.000 1.644 57 I CB -0.795 37.212 38.000 0.012 0.000 1.485 57 I HN 0.061 nan 8.210 nan 0.000 0.728 58 S N 2.191 118.067 115.700 0.295 0.000 2.204 58 S HA 0.207 4.664 4.470 -0.023 0.000 0.147 58 S C 0.799 175.390 174.600 -0.015 0.000 1.711 58 S CA -0.614 57.680 58.200 0.156 0.000 1.274 58 S CB 0.637 63.939 63.200 0.170 0.000 1.257 58 S HN 0.387 nan 8.310 nan 0.000 0.404 59 E N 1.905 122.004 120.200 -0.168 0.000 2.035 59 E HA -0.252 4.084 4.350 -0.023 0.000 0.204 59 E C 1.930 178.227 176.600 -0.506 0.000 1.025 59 E CA 1.733 57.783 56.400 -0.583 0.000 0.835 59 E CB -0.261 29.307 29.700 -0.220 0.000 0.764 59 E HN 0.608 nan 8.360 nan 0.000 0.457 60 M N -0.056 119.409 119.600 -0.225 0.000 2.103 60 M HA -0.191 4.275 4.480 -0.023 0.000 0.255 60 M C 1.994 178.222 176.300 -0.121 0.000 1.074 60 M CA 2.501 57.720 55.300 -0.134 0.000 1.090 60 M CB -0.727 31.835 32.600 -0.065 0.000 1.325 60 M HN 0.179 nan 8.290 nan 0.000 0.403 61 G N -1.348 107.392 108.800 -0.101 0.000 2.464 61 G HA2 -0.087 3.859 3.960 -0.023 0.000 0.217 61 G HA3 -0.087 3.859 3.960 -0.023 0.000 0.217 61 G C 1.099 176.048 174.900 0.081 0.000 1.138 61 G CA 0.727 45.834 45.100 0.011 0.000 0.793 61 G HN 0.685 nan 8.290 nan 0.000 0.539 62 F N 0.540 120.549 119.950 0.098 0.000 2.530 62 F HA 0.566 5.087 4.527 -0.011 0.000 0.292 62 F C 2.476 178.348 175.800 0.119 0.000 1.109 62 F CA 0.069 58.124 58.000 0.092 0.000 1.450 62 F CB -0.589 38.450 39.000 0.063 0.000 1.114 62 F HN 0.131 nan 8.300 nan 0.000 0.560 63 A N 1.963 124.714 122.820 -0.116 0.000 1.873 63 A HA -0.071 4.235 4.320 -0.023 0.000 0.218 63 A C 2.532 180.235 177.584 0.198 0.000 1.193 63 A CA 2.342 54.472 52.037 0.155 0.000 0.629 63 A CB -1.763 17.335 19.000 0.164 0.000 0.826 63 A HN 0.531 nan 8.150 nan 0.000 0.447 64 G N -0.289 108.583 108.800 0.120 0.000 2.476 64 G HA2 -0.243 3.704 3.960 -0.023 0.000 0.218 64 G HA3 -0.243 3.704 3.960 -0.023 0.000 0.218 64 G C 1.531 176.515 174.900 0.140 0.000 1.164 64 G CA 1.222 46.396 45.100 0.123 0.000 0.768 64 G HN 0.483 nan 8.290 nan 0.000 0.560 65 I N 1.353 122.018 120.570 0.159 0.000 2.286 65 I HA -0.169 3.987 4.170 -0.023 0.000 0.248 65 I C 3.196 179.422 176.117 0.181 0.000 1.115 65 I CA 1.005 62.404 61.300 0.164 0.000 1.392 65 I CB -0.058 38.052 38.000 0.184 0.000 1.065 65 I HN 0.259 nan 8.210 nan 0.000 0.418 66 A N -0.024 122.912 122.820 0.193 0.000 1.855 66 A HA -0.139 4.167 4.320 -0.023 0.000 0.215 66 A C 2.395 180.036 177.584 0.094 0.000 1.191 66 A CA 1.449 53.568 52.037 0.136 0.000 0.613 66 A CB -1.030 18.004 19.000 0.057 0.000 0.829 66 A HN 0.192 nan 8.150 nan 0.000 0.442 67 V N -0.132 119.860 119.914 0.130 0.000 2.439 67 V HA -0.253 3.853 4.120 -0.023 0.000 0.253 67 V C 2.531 178.687 176.094 0.104 0.000 1.074 67 V CA 2.144 64.522 62.300 0.130 0.000 1.076 67 V CB -0.990 30.943 31.823 0.183 0.000 0.664 67 V HN 0.663 nan 8.190 nan 0.000 0.461 68 G N -1.738 107.127 108.800 0.109 0.000 2.545 68 G HA2 0.098 4.044 3.960 -0.023 0.000 0.212 68 G HA3 0.098 4.044 3.960 -0.023 0.000 0.212 68 G C 1.691 176.643 174.900 0.087 0.000 1.144 68 G CA 0.737 45.892 45.100 0.092 0.000 0.813 68 G HN 0.565 nan 8.290 nan 0.000 0.531 69 A N 1.672 124.561 122.820 0.115 0.000 1.858 69 A HA 0.236 4.542 4.320 -0.023 0.000 0.216 69 A C 2.811 180.465 177.584 0.116 0.000 1.190 69 A CA 2.321 54.436 52.037 0.130 0.000 0.617 69 A CB -0.995 18.161 19.000 0.260 0.000 0.827 69 A HN 0.812 nan 8.150 nan 0.000 0.443 70 A N -0.743 122.138 122.820 0.102 0.000 1.986 70 A HA -0.215 4.091 4.320 -0.023 0.000 0.220 70 A C 2.245 179.862 177.584 0.054 0.000 1.171 70 A CA 2.043 54.114 52.037 0.057 0.000 0.640 70 A CB -0.584 18.422 19.000 0.011 0.000 0.811 70 A HN 0.566 nan 8.150 nan 0.000 0.451 71 M N -1.194 118.444 119.600 0.063 0.000 2.319 71 M HA -0.050 4.416 4.480 -0.023 0.000 0.265 71 M C 2.243 178.574 176.300 0.052 0.000 1.068 71 M CA 1.158 56.495 55.300 0.062 0.000 1.118 71 M CB -0.185 32.455 32.600 0.067 0.000 1.395 71 M HN 0.477 nan 8.290 nan 0.000 0.435 72 A N -0.352 122.498 122.820 0.050 0.000 2.208 72 A HA 0.361 4.667 4.320 -0.023 0.000 0.209 72 A C 1.468 179.072 177.584 0.034 0.000 1.161 72 A CA 0.925 52.984 52.037 0.037 0.000 0.782 72 A CB -0.370 18.648 19.000 0.030 0.000 0.816 72 A HN 0.605 nan 8.150 nan 0.000 0.477 73 G N -1.668 107.156 108.800 0.041 0.000 2.151 73 G HA2 -0.079 3.867 3.960 -0.023 0.000 0.156 73 G HA3 -0.079 3.867 3.960 -0.023 0.000 0.156 73 G C -0.214 174.712 174.900 0.042 0.000 1.017 73 G CA 0.030 45.151 45.100 0.036 0.000 0.686 73 G HN 0.252 nan 8.290 nan 0.000 0.503 74 L N -0.373 120.891 121.223 0.069 0.000 2.657 74 L HA 0.804 5.130 4.340 -0.023 0.000 0.240 74 L C 1.322 178.251 176.870 0.099 0.000 1.151 74 L CA -0.679 54.230 54.840 0.115 0.000 0.831 74 L CB 0.510 42.692 42.059 0.205 0.000 1.539 74 L HN 0.216 nan 8.230 nan 0.000 0.511 75 R N 0.804 121.376 120.500 0.120 0.000 2.655 75 R HA 0.265 4.591 4.340 -0.023 0.000 0.261 75 R C -2.529 173.694 176.300 -0.129 0.000 1.624 75 R CA -1.263 54.831 56.100 -0.010 0.000 1.655 75 R CB 0.927 31.219 30.300 -0.014 0.000 1.356 75 R HN 0.361 nan 8.270 nan 0.000 0.684 76 P HA 0.247 nan 4.420 nan 0.000 0.284 76 P C -0.165 176.803 177.300 -0.554 0.000 1.253 76 P CA -0.187 62.485 63.100 -0.715 0.000 0.800 76 P CB 1.271 32.575 31.700 -0.661 0.000 0.961 77 I N 2.478 122.689 120.570 -0.598 0.000 2.321 77 I HA 0.258 4.414 4.170 -0.023 0.000 0.291 77 I C 0.611 176.477 176.117 -0.419 0.000 0.998 77 I CA -0.719 60.329 61.300 -0.420 0.000 1.227 77 I CB 1.163 38.988 38.000 -0.291 0.000 1.368 77 I HN 0.315 nan 8.210 nan 0.000 0.466 78 C N 6.878 125.945 119.300 -0.390 0.000 2.303 78 C HA 0.382 4.828 4.460 -0.023 0.000 0.326 78 C C 0.105 174.916 174.990 -0.299 0.000 1.285 78 C CA -0.327 58.500 59.018 -0.318 0.000 1.675 78 C CB 0.521 28.080 27.740 -0.302 0.000 2.289 78 C HN 0.815 nan 8.230 nan 0.000 0.512 79 E N 3.744 123.796 120.200 -0.245 0.000 2.197 79 E HA 0.464 4.801 4.350 -0.023 0.000 0.281 79 E C -1.256 175.228 176.600 -0.192 0.000 0.995 79 E CA -0.317 55.982 56.400 -0.168 0.000 0.808 79 E CB 0.911 30.575 29.700 -0.060 0.000 1.093 79 E HN 0.657 nan 8.360 nan 0.000 0.394 80 F N 2.241 122.192 119.950 0.001 0.000 2.470 80 F HA 0.226 4.738 4.527 -0.025 0.000 0.329 80 F C 1.316 177.170 175.800 0.090 0.000 1.072 80 F CA -0.668 57.337 58.000 0.009 0.000 0.989 80 F CB 1.173 39.955 39.000 -0.365 0.000 1.193 80 F HN 0.554 nan 8.300 nan 0.000 0.481 81 M N 0.906 120.803 119.600 0.495 0.000 2.117 81 M HA -0.067 4.399 4.480 -0.023 0.000 0.262 81 M C 0.364 176.925 176.300 0.434 0.000 1.065 81 M CA 1.809 57.396 55.300 0.479 0.000 1.114 81 M CB 0.014 32.984 32.600 0.616 0.000 1.361 81 M HN 0.707 nan 8.290 nan 0.000 0.408 82 T N -4.056 110.626 114.554 0.214 0.000 2.840 82 T HA 0.303 4.639 4.350 -0.023 0.000 0.317 82 T C -0.029 174.476 174.700 -0.325 0.000 1.401 82 T CA -0.875 61.177 62.100 -0.081 0.000 1.028 82 T CB 0.174 68.902 68.868 -0.233 0.000 1.317 82 T HN 0.106 nan 8.240 nan 0.000 0.495 83 F N 1.457 121.255 119.950 -0.253 0.000 2.451 83 F HA 0.050 4.566 4.527 -0.019 0.000 0.299 83 F C 2.420 177.719 175.800 -0.836 0.000 1.101 83 F CA 0.613 58.326 58.000 -0.478 0.000 1.436 83 F CB -0.367 38.412 39.000 -0.367 0.000 1.074 83 F HN 0.573 nan 8.300 nan 0.000 0.553 84 N N 0.346 118.760 118.700 -0.477 0.000 2.094 84 N HA -0.224 4.502 4.740 -0.023 0.000 0.191 84 N C 1.485 176.761 175.510 -0.389 0.000 1.023 84 N CA 1.568 54.385 53.050 -0.388 0.000 0.857 84 N CB -0.658 37.521 38.487 -0.513 0.000 1.013 84 N HN 0.247 nan 8.380 nan 0.000 0.426 85 F N 1.103 120.908 119.950 -0.242 0.000 2.802 85 F HA 0.093 4.607 4.527 -0.021 0.000 0.300 85 F C 2.314 177.783 175.800 -0.552 0.000 1.168 85 F CA -0.176 57.660 58.000 -0.273 0.000 1.433 85 F CB -1.093 37.827 39.000 -0.133 0.000 1.115 85 F HN -0.004 nan 8.300 nan 0.000 0.582 86 S N -0.634 114.623 115.700 -0.739 0.000 2.603 86 S HA -0.091 4.366 4.470 -0.023 0.000 0.229 86 S C 1.658 175.950 174.600 -0.513 0.000 0.972 86 S CA 0.391 57.932 58.200 -1.097 0.000 0.935 86 S CB -0.610 61.877 63.200 -1.190 0.000 0.769 86 S HN 0.433 nan 8.310 nan 0.000 0.536 87 M N 0.641 120.062 119.600 -0.298 0.000 2.492 87 M HA 0.043 4.509 4.480 -0.023 0.000 0.262 87 M C 2.219 178.486 176.300 -0.056 0.000 1.090 87 M CA 0.835 56.089 55.300 -0.077 0.000 1.110 87 M CB -0.261 32.379 32.600 0.066 0.000 1.407 87 M HN 0.454 nan 8.290 nan 0.000 0.470 88 Q N -0.228 119.507 119.800 -0.109 0.000 2.311 88 Q HA 0.023 4.349 4.340 -0.023 0.000 0.203 88 Q C 1.766 177.703 176.000 -0.104 0.000 0.954 88 Q CA 1.183 56.939 55.803 -0.079 0.000 0.885 88 Q CB 0.117 28.808 28.738 -0.077 0.000 0.963 88 Q HN 0.517 nan 8.270 nan 0.000 0.471 89 A N 0.327 123.041 122.820 -0.177 0.000 2.303 89 A HA 0.123 4.429 4.320 -0.023 0.000 0.217 89 A C 1.693 179.224 177.584 -0.088 0.000 1.205 89 A CA -0.299 51.656 52.037 -0.137 0.000 0.875 89 A CB -0.146 18.765 19.000 -0.148 0.000 0.910 89 A HN 0.317 nan 8.150 nan 0.000 0.501 90 I N 0.059 120.587 120.570 -0.070 0.000 2.657 90 I HA -0.265 3.891 4.170 -0.023 0.000 0.261 90 I C 1.726 177.859 176.117 0.025 0.000 1.212 90 I CA 2.054 63.359 61.300 0.009 0.000 1.453 90 I CB 0.048 38.092 38.000 0.073 0.000 1.092 90 I HN 0.465 nan 8.210 nan 0.000 0.452 91 D N -0.789 119.617 120.400 0.010 0.000 2.289 91 D HA -0.159 4.467 4.640 -0.023 0.000 0.207 91 D C 2.100 178.421 176.300 0.035 0.000 0.966 91 D CA 0.603 54.616 54.000 0.021 0.000 0.868 91 D CB 0.244 41.052 40.800 0.013 0.000 0.943 91 D HN 0.228 nan 8.370 nan 0.000 0.514 92 Q N 0.127 119.945 119.800 0.030 0.000 1.990 92 Q HA -0.072 4.254 4.340 -0.023 0.000 0.200 92 Q C 2.478 178.527 176.000 0.082 0.000 0.980 92 Q CA 0.938 56.781 55.803 0.066 0.000 0.832 92 Q CB -0.630 28.154 28.738 0.078 0.000 0.897 92 Q HN 0.263 nan 8.270 nan 0.000 0.427 93 V N 1.539 121.438 119.914 -0.024 0.000 2.282 93 V HA -0.270 3.836 4.120 -0.023 0.000 0.249 93 V C 2.380 178.528 176.094 0.090 0.000 1.057 93 V CA 1.500 63.754 62.300 -0.076 0.000 1.032 93 V CB -0.552 31.091 31.823 -0.300 0.000 0.645 93 V HN 0.238 nan 8.190 nan 0.000 0.447 94 I N 0.335 120.958 120.570 0.089 0.000 2.141 94 I HA -0.104 4.052 4.170 -0.023 0.000 0.236 94 I C 2.196 178.363 176.117 0.083 0.000 1.071 94 I CA 1.602 62.959 61.300 0.095 0.000 1.345 94 I CB -1.434 36.606 38.000 0.066 0.000 1.066 94 I HN 0.343 nan 8.210 nan 0.000 0.406 95 N N 0.013 118.754 118.700 0.068 0.000 2.376 95 N HA -0.017 4.709 4.740 -0.023 0.000 0.177 95 N C 1.865 177.425 175.510 0.084 0.000 1.024 95 N CA 0.718 53.807 53.050 0.065 0.000 0.893 95 N CB 0.248 38.763 38.487 0.046 0.000 0.980 95 N HN 0.215 nan 8.380 nan 0.000 0.439 96 S N 0.563 116.324 115.700 0.102 0.000 2.431 96 S HA 0.222 4.679 4.470 -0.023 0.000 0.210 96 S C 2.024 176.707 174.600 0.139 0.000 1.013 96 S CA 0.439 58.706 58.200 0.113 0.000 0.920 96 S CB -0.479 62.789 63.200 0.114 0.000 0.882 96 S HN 0.353 nan 8.310 nan 0.000 0.567 97 A N 2.398 125.327 122.820 0.181 0.000 1.862 97 A HA -0.135 4.172 4.320 -0.023 0.000 0.217 97 A C 2.368 180.057 177.584 0.176 0.000 1.251 97 A CA 2.450 54.610 52.037 0.205 0.000 0.673 97 A CB -1.616 17.584 19.000 0.333 0.000 0.843 97 A HN 0.584 nan 8.150 nan 0.000 0.458 98 A N -0.777 122.147 122.820 0.173 0.000 1.873 98 A HA -0.219 4.087 4.320 -0.023 0.000 0.218 98 A C 2.093 179.757 177.584 0.132 0.000 1.193 98 A CA 2.217 54.341 52.037 0.144 0.000 0.629 98 A CB -0.509 18.566 19.000 0.126 0.000 0.826 98 A HN 0.608 nan 8.150 nan 0.000 0.447 99 K N -1.028 119.445 120.400 0.123 0.000 2.426 99 K HA 0.067 4.373 4.320 -0.023 0.000 0.193 99 K C 1.785 178.496 176.600 0.185 0.000 1.028 99 K CA 0.767 57.134 56.287 0.133 0.000 1.047 99 K CB -0.036 32.522 32.500 0.097 0.000 0.821 99 K HN 0.445 nan 8.250 nan 0.000 0.513 100 T N 0.813 115.468 114.554 0.169 0.000 2.595 100 T HA -0.231 4.105 4.350 -0.023 0.000 0.264 100 T C 1.371 176.182 174.700 0.184 0.000 1.058 100 T CA 1.405 63.600 62.100 0.157 0.000 1.166 100 T CB -0.472 68.482 68.868 0.142 0.000 0.863 100 T HN 0.223 nan 8.240 nan 0.000 0.415 101 Y N 0.539 120.900 120.300 0.101 0.000 2.132 101 Y HA -0.279 4.257 4.550 -0.023 0.000 0.280 101 Y C 2.174 178.132 175.900 0.098 0.000 1.193 101 Y CA 1.308 59.459 58.100 0.086 0.000 1.157 101 Y CB -0.674 37.841 38.460 0.091 0.000 0.966 101 Y HN 0.350 nan 8.280 nan 0.000 0.511 102 Y N -0.517 119.822 120.300 0.065 0.000 2.117 102 Y HA -0.266 4.270 4.550 -0.024 0.000 0.277 102 Y C 2.615 178.480 175.900 -0.060 0.000 1.104 102 Y CA 2.187 60.278 58.100 -0.016 0.000 1.089 102 Y CB -0.741 37.742 38.460 0.039 0.000 0.999 102 Y HN 0.040 nan 8.280 nan 0.000 0.480 103 M N -0.009 119.653 119.600 0.103 0.000 2.195 103 M HA -0.289 4.177 4.480 -0.023 0.000 0.254 103 M C 2.000 178.234 176.300 -0.110 0.000 1.083 103 M CA 2.234 57.528 55.300 -0.009 0.000 1.069 103 M CB -0.747 31.895 32.600 0.069 0.000 1.364 103 M HN 0.504 nan 8.290 nan 0.000 0.403 104 S N -0.536 115.095 115.700 -0.115 0.000 2.650 104 S HA 0.231 4.688 4.470 -0.023 0.000 0.219 104 S C 1.361 175.833 174.600 -0.214 0.000 0.960 104 S CA 0.362 58.486 58.200 -0.127 0.000 0.925 104 S CB -0.422 62.730 63.200 -0.080 0.000 0.775 104 S HN 0.719 nan 8.310 nan 0.000 0.525 105 G N 0.679 109.294 108.800 -0.307 0.000 2.179 105 G HA2 0.020 3.967 3.960 -0.023 0.000 0.257 105 G HA3 0.020 3.967 3.960 -0.023 0.000 0.257 105 G C 0.977 175.643 174.900 -0.390 0.000 1.010 105 G CA 0.173 45.081 45.100 -0.321 0.000 0.736 105 G HN 1.920 nan 8.290 nan 0.000 0.513 106 G N -2.296 106.104 108.800 -0.666 0.000 2.225 106 G HA2 -0.031 3.915 3.960 -0.023 0.000 0.264 106 G HA3 -0.031 3.915 3.960 -0.023 0.000 0.264 106 G C 0.663 175.284 174.900 -0.464 0.000 1.060 106 G CA 0.693 45.109 45.100 -1.139 0.000 0.833 106 G HN 1.166 nan 8.290 nan 0.000 0.498 107 L N -1.006 120.062 121.223 -0.258 0.000 2.672 107 L HA 0.417 4.743 4.340 -0.023 0.000 0.236 107 L C 1.114 178.021 176.870 0.062 0.000 1.092 107 L CA 0.826 55.639 54.840 -0.045 0.000 0.887 107 L CB 0.481 42.511 42.059 -0.049 0.000 1.168 107 L HN 0.357 nan 8.230 nan 0.000 0.502 108 Q N 1.125 120.983 119.800 0.098 0.000 2.558 108 Q HA 0.400 4.726 4.340 -0.023 0.000 0.252 108 Q C -2.636 173.542 176.000 0.296 0.000 1.015 108 Q CA -2.103 53.793 55.803 0.155 0.000 0.720 108 Q CB 1.639 30.432 28.738 0.091 0.000 1.215 108 Q HN -0.054 nan 8.270 nan 0.000 0.500 109 P HA 0.184 nan 4.420 nan 0.000 0.282 109 P C -0.838 176.517 177.300 0.091 0.000 1.249 109 P CA -0.422 62.778 63.100 0.167 0.000 0.806 109 P CB 1.330 33.021 31.700 -0.016 0.000 0.984 110 V N 4.611 124.563 119.914 0.064 0.000 2.239 110 V HA 0.216 4.322 4.120 -0.023 0.000 0.267 110 V C -1.949 174.143 176.094 -0.002 0.000 1.056 110 V CA -1.482 60.848 62.300 0.051 0.000 0.830 110 V CB 0.913 32.790 31.823 0.089 0.000 1.090 110 V HN 0.517 nan 8.190 nan 0.000 0.459 111 P HA 0.270 nan 4.420 nan 0.000 0.231 111 P C -0.275 176.960 177.300 -0.108 0.000 1.811 111 P CA 0.067 63.131 63.100 -0.059 0.000 1.051 111 P CB 0.812 32.482 31.700 -0.051 0.000 1.951 112 I N 2.175 122.654 120.570 -0.151 0.000 2.793 112 I HA 0.449 4.605 4.170 -0.023 0.000 0.313 112 I C -0.835 175.061 176.117 -0.368 0.000 0.998 112 I CA -0.969 60.135 61.300 -0.328 0.000 1.140 112 I CB 1.989 39.697 38.000 -0.487 0.000 1.327 112 I HN -0.099 nan 8.210 nan 0.000 0.491 113 V N 5.627 125.233 119.914 -0.513 0.000 2.686 113 V HA 0.435 4.541 4.120 -0.023 0.000 0.306 113 V C -1.312 174.478 176.094 -0.507 0.000 1.065 113 V CA -0.444 61.627 62.300 -0.383 0.000 0.894 113 V CB 1.701 33.400 31.823 -0.206 0.000 1.004 113 V HN 0.457 nan 8.190 nan 0.000 0.424 114 F N 4.529 124.473 119.950 -0.010 0.000 2.403 114 F HA 0.725 5.237 4.527 -0.026 0.000 0.355 114 F C 0.437 176.341 175.800 0.175 0.000 1.119 114 F CA -0.685 57.315 58.000 -0.000 0.000 1.007 114 F CB 1.411 40.484 39.000 0.122 0.000 1.194 114 F HN 0.489 nan 8.300 nan 0.000 0.443 115 R N 1.557 122.197 120.500 0.233 0.000 2.778 115 R HA 1.019 5.345 4.340 -0.023 0.000 0.277 115 R C -0.449 176.048 176.300 0.329 0.000 0.977 115 R CA -1.212 55.078 56.100 0.316 0.000 0.950 115 R CB 2.225 32.629 30.300 0.172 0.000 1.165 115 R HN 0.776 nan 8.270 nan 0.000 0.474 116 G N 0.774 109.881 108.800 0.513 0.000 2.325 116 G HA2 0.258 4.204 3.960 -0.023 0.000 0.297 116 G HA3 0.258 4.204 3.960 -0.023 0.000 0.297 116 G C -3.146 172.016 174.900 0.437 0.000 1.448 116 G CA -1.203 44.143 45.100 0.411 0.000 0.838 116 G HN 0.450 nan 8.290 nan 0.000 0.579 117 P HA 0.203 nan 4.420 nan 0.000 0.266 117 P C -0.495 176.903 177.300 0.165 0.000 1.195 117 P CA 0.215 63.349 63.100 0.056 0.000 0.768 117 P CB 1.237 32.816 31.700 -0.202 0.000 0.838 118 N N 0.593 119.336 118.700 0.072 0.000 2.647 118 N HA 0.617 5.343 4.740 -0.023 0.000 0.266 118 N C -0.199 175.309 175.510 -0.003 0.000 1.373 118 N CA 0.529 53.638 53.050 0.098 0.000 0.807 118 N CB 1.596 40.096 38.487 0.022 0.000 1.513 118 N HN 0.675 nan 8.380 nan 0.000 0.505 119 G N -0.028 108.759 108.800 -0.022 0.000 2.642 119 G HA2 0.251 4.197 3.960 -0.023 0.000 0.231 119 G HA3 0.251 4.197 3.960 -0.023 0.000 0.231 119 G C -0.544 174.296 174.900 -0.100 0.000 1.338 119 G CA -0.151 44.886 45.100 -0.106 0.000 0.883 119 G HN 1.149 nan 8.290 nan 0.000 0.570 120 A N -0.388 122.371 122.820 -0.101 0.000 2.331 120 A HA 0.847 5.153 4.320 -0.023 0.000 0.283 120 A C 0.896 178.453 177.584 -0.044 0.000 1.142 120 A CA 1.313 53.312 52.037 -0.064 0.000 0.812 120 A CB 1.240 20.204 19.000 -0.060 0.000 1.074 120 A HN 2.340 nan 8.150 nan 0.000 0.497 121 S N 1.490 117.183 115.700 -0.013 0.000 4.311 121 S HA 0.785 5.242 4.470 -0.023 0.000 0.200 121 S C 0.132 174.745 174.600 0.021 0.000 1.007 121 S CA 0.386 58.582 58.200 -0.005 0.000 1.754 121 S CB 0.471 63.678 63.200 0.012 0.000 0.728 121 S HN 2.059 nan 8.310 nan 0.000 0.760 122 A N -0.871 121.976 122.820 0.045 0.000 2.414 122 A HA 0.639 4.945 4.320 -0.023 0.000 0.286 122 A C 0.617 178.247 177.584 0.078 0.000 1.073 122 A CA 0.002 52.067 52.037 0.046 0.000 0.727 122 A CB 0.282 19.305 19.000 0.038 0.000 1.215 122 A HN 2.108 nan 8.150 nan 0.000 0.430 123 G N 1.166 110.016 108.800 0.082 0.000 2.187 123 G HA2 -0.171 3.775 3.960 -0.023 0.000 0.261 123 G HA3 -0.171 3.775 3.960 -0.023 0.000 0.261 123 G C 0.985 176.070 174.900 0.308 0.000 1.000 123 G CA 1.110 46.322 45.100 0.187 0.000 0.718 123 G HN 2.196 nan 8.290 nan 0.000 0.519 124 V N -3.247 116.776 119.914 0.181 0.000 3.573 124 V HA 0.568 4.674 4.120 -0.023 0.000 0.270 124 V C 1.606 177.805 176.094 0.175 0.000 1.221 124 V CA 0.823 63.200 62.300 0.129 0.000 1.163 124 V CB -0.755 31.121 31.823 0.088 0.000 0.847 124 V HN 2.479 nan 8.190 nan 0.000 0.468 125 A N 0.289 123.246 122.820 0.228 0.000 6.359 125 A HA -0.032 4.274 4.320 -0.023 0.000 0.256 125 A C 1.704 179.407 177.584 0.197 0.000 2.122 125 A CA 1.524 53.690 52.037 0.215 0.000 0.707 125 A CB -2.082 17.029 19.000 0.184 0.000 1.048 125 A HN 1.917 nan 8.150 nan 0.000 0.373 126 A N -2.156 120.771 122.820 0.178 0.000 1.873 126 A HA -0.056 4.250 4.320 -0.023 0.000 0.215 126 A C 1.809 179.482 177.584 0.148 0.000 1.186 126 A CA 2.090 54.226 52.037 0.165 0.000 0.616 126 A CB -0.617 18.468 19.000 0.142 0.000 0.823 126 A HN 0.827 nan 8.150 nan 0.000 0.442 127 Q N -1.466 118.421 119.800 0.145 0.000 2.541 127 Q HA -0.131 4.195 4.340 -0.023 0.000 0.215 127 Q C 0.187 176.089 176.000 -0.163 0.000 0.977 127 Q CA 1.070 56.896 55.803 0.038 0.000 0.934 127 Q CB -0.109 28.659 28.738 0.049 0.000 0.988 127 Q HN 0.913 nan 8.270 nan 0.000 0.521 128 H N -2.807 116.307 119.070 0.074 0.000 3.480 128 H HA 0.181 4.722 4.556 -0.025 0.000 0.257 128 H C 0.403 175.727 175.328 -0.007 0.000 1.196 128 H CA -0.034 56.032 56.048 0.030 0.000 1.100 128 H CB 1.130 30.944 29.762 0.087 0.000 1.683 128 H HN -0.087 nan 8.280 nan 0.000 0.702 129 S N 0.082 115.827 115.700 0.074 0.000 2.749 129 S HA 0.149 4.606 4.470 -0.023 0.000 0.246 129 S C 0.135 174.656 174.600 -0.131 0.000 1.023 129 S CA -0.236 57.970 58.200 0.010 0.000 1.012 129 S CB 0.271 63.496 63.200 0.043 0.000 0.942 129 S HN 0.385 nan 8.310 nan 0.000 0.531 130 Q N 0.889 120.583 119.800 -0.177 0.000 2.259 130 Q HA 0.394 4.720 4.340 -0.023 0.000 0.246 130 Q C -1.042 174.664 176.000 -0.490 0.000 0.920 130 Q CA -0.303 55.208 55.803 -0.488 0.000 0.895 130 Q CB 1.237 29.654 28.738 -0.534 0.000 1.220 130 Q HN 0.425 nan 8.270 nan 0.000 0.439 131 C N 4.084 122.889 119.300 -0.825 0.000 2.303 131 C HA 0.502 4.948 4.460 -0.023 0.000 0.326 131 C C -0.020 174.563 174.990 -0.678 0.000 1.285 131 C CA -0.523 58.177 59.018 -0.529 0.000 1.675 131 C CB -0.556 26.925 27.740 -0.431 0.000 2.289 131 C HN 0.991 nan 8.230 nan 0.000 0.512 132 F N 3.832 123.616 119.950 -0.277 0.000 2.661 132 F HA 0.278 4.792 4.527 -0.022 0.000 0.306 132 F C 1.968 177.739 175.800 -0.049 0.000 1.094 132 F CA 0.530 58.386 58.000 -0.239 0.000 1.254 132 F CB -0.257 38.681 39.000 -0.103 0.000 1.040 132 F HN 0.779 nan 8.300 nan 0.000 0.562 133 A N 1.136 123.991 122.820 0.058 0.000 1.859 133 A HA -0.261 4.046 4.320 -0.023 0.000 0.218 133 A C 2.587 180.223 177.584 0.086 0.000 1.242 133 A CA 2.627 54.685 52.037 0.035 0.000 0.661 133 A CB -1.416 17.515 19.000 -0.115 0.000 0.842 133 A HN 0.347 nan 8.150 nan 0.000 0.455 134 A N -1.885 120.976 122.820 0.069 0.000 1.920 134 A HA -0.330 3.976 4.320 -0.023 0.000 0.229 134 A C 1.954 179.700 177.584 0.272 0.000 1.516 134 A CA 2.528 54.663 52.037 0.163 0.000 0.714 134 A CB -1.361 17.760 19.000 0.202 0.000 0.845 134 A HN 0.816 nan 8.150 nan 0.000 0.493 135 W N -1.858 119.403 121.300 -0.065 0.000 2.378 135 W HA -0.026 4.621 4.660 -0.023 0.000 0.313 135 W C 2.328 178.775 176.519 -0.120 0.000 1.197 135 W CA 1.306 58.566 57.345 -0.142 0.000 1.304 135 W CB -1.392 27.922 29.460 -0.244 0.000 1.148 135 W HN 0.500 nan 8.180 nan 0.000 0.494 136 Y N -0.263 120.233 120.300 0.327 0.000 2.439 136 Y HA 0.044 4.580 4.550 -0.023 0.000 0.292 136 Y C 2.554 178.533 175.900 0.131 0.000 1.130 136 Y CA 1.234 59.447 58.100 0.188 0.000 1.254 136 Y CB -1.229 37.299 38.460 0.114 0.000 1.000 136 Y HN -0.048 nan 8.280 nan 0.000 0.554 137 G N -1.273 107.678 108.800 0.251 0.000 2.470 137 G HA2 -0.316 3.631 3.960 -0.023 0.000 0.220 137 G HA3 -0.316 3.631 3.960 -0.023 0.000 0.220 137 G C 1.296 176.289 174.900 0.154 0.000 1.121 137 G CA 1.079 46.274 45.100 0.159 0.000 0.766 137 G HN 0.533 nan 8.290 nan 0.000 0.553 138 H N -0.655 118.449 119.070 0.057 0.000 2.551 138 H HA 0.176 4.718 4.556 -0.024 0.000 0.266 138 H C 0.099 175.427 175.328 0.000 0.000 0.977 138 H CA -0.062 55.994 56.048 0.013 0.000 1.163 138 H CB -0.205 29.544 29.762 -0.022 0.000 1.381 138 H HN 0.196 nan 8.280 nan 0.000 0.581 139 C N 3.276 122.541 119.300 -0.058 0.000 2.319 139 C HA 0.376 4.822 4.460 -0.023 0.000 0.323 139 C C -2.355 172.600 174.990 -0.058 0.000 1.277 139 C CA -2.115 56.838 59.018 -0.108 0.000 1.517 139 C CB 1.196 28.933 27.740 -0.004 0.000 2.206 139 C HN 0.342 nan 8.230 nan 0.000 0.486 140 P HA 0.138 nan 4.420 nan 0.000 0.263 140 P C 1.089 178.372 177.300 -0.029 0.000 1.168 140 P CA 2.078 65.125 63.100 -0.089 0.000 0.759 140 P CB 0.187 31.787 31.700 -0.168 0.000 0.782 141 G N 1.052 109.856 108.800 0.006 0.000 2.241 141 G HA2 -0.228 3.718 3.960 -0.023 0.000 0.244 141 G HA3 -0.228 3.718 3.960 -0.023 0.000 0.244 141 G C -0.204 174.740 174.900 0.073 0.000 0.998 141 G CA -0.356 44.777 45.100 0.055 0.000 0.621 141 G HN 0.492 nan 8.290 nan 0.000 0.519 142 L N 1.124 122.391 121.223 0.074 0.000 2.350 142 L HA 0.657 4.983 4.340 -0.023 0.000 0.275 142 L C 0.508 177.418 176.870 0.066 0.000 1.099 142 L CA -0.381 54.517 54.840 0.096 0.000 0.808 142 L CB 1.371 43.509 42.059 0.132 0.000 1.149 142 L HN 0.210 nan 8.230 nan 0.000 0.442 143 K N 1.853 122.288 120.400 0.059 0.000 2.182 143 K HA 0.709 5.015 4.320 -0.023 0.000 0.262 143 K C -1.302 175.326 176.600 0.047 0.000 0.957 143 K CA -0.500 55.811 56.287 0.040 0.000 0.842 143 K CB 1.946 34.459 32.500 0.020 0.000 1.099 143 K HN 0.269 nan 8.250 nan 0.000 0.438 144 V N 3.888 123.825 119.914 0.038 0.000 2.524 144 V HA 0.331 4.437 4.120 -0.023 0.000 0.297 144 V C -0.602 175.500 176.094 0.013 0.000 1.035 144 V CA -0.886 61.432 62.300 0.031 0.000 0.867 144 V CB 1.540 33.403 31.823 0.067 0.000 1.004 144 V HN 0.610 nan 8.190 nan 0.000 0.426 145 V N 1.873 121.793 119.914 0.010 0.000 3.103 145 V HA 0.967 5.073 4.120 -0.023 0.000 0.318 145 V C -0.124 175.985 176.094 0.026 0.000 1.114 145 V CA -0.636 61.675 62.300 0.018 0.000 1.020 145 V CB 2.286 34.124 31.823 0.026 0.000 1.085 145 V HN 0.901 nan 8.190 nan 0.000 0.446 146 S N 2.904 118.640 115.700 0.060 0.000 2.385 146 S HA 0.524 4.980 4.470 -0.023 0.000 0.191 146 S C -2.525 172.158 174.600 0.139 0.000 1.196 146 S CA -0.750 57.515 58.200 0.109 0.000 1.178 146 S CB 0.969 64.283 63.200 0.190 0.000 1.258 146 S HN 0.911 nan 8.310 nan 0.000 0.430 147 P HA 0.256 nan 4.420 nan 0.000 0.274 147 P C -0.182 177.238 177.300 0.199 0.000 1.264 147 P CA -0.100 63.086 63.100 0.144 0.000 0.795 147 P CB 0.525 32.294 31.700 0.115 0.000 1.064 148 W N 0.857 122.135 121.300 -0.037 0.000 5.014 148 W HA 0.105 4.752 4.660 -0.022 0.000 0.183 148 W C 0.039 176.478 176.519 -0.134 0.000 1.511 148 W CA 0.768 58.063 57.345 -0.084 0.000 2.181 148 W CB -0.873 28.519 29.460 -0.112 0.000 0.906 148 W HN 0.416 nan 8.180 nan 0.000 0.985 149 N N 0.019 118.283 118.700 -0.726 0.000 2.643 149 N HA 0.311 5.037 4.740 -0.023 0.000 0.305 149 N C 0.598 175.870 175.510 -0.397 0.000 1.283 149 N CA 0.448 52.757 53.050 -1.235 0.000 0.946 149 N CB 0.804 37.965 38.487 -2.209 0.000 1.149 149 N HN -0.082 nan 8.380 nan 0.000 0.600 150 S N -0.995 114.572 115.700 -0.221 0.000 2.357 150 S HA -0.135 4.321 4.470 -0.023 0.000 0.221 150 S C 1.396 176.187 174.600 0.318 0.000 1.031 150 S CA 0.793 59.101 58.200 0.181 0.000 0.982 150 S CB -0.621 62.774 63.200 0.325 0.000 0.853 150 S HN 0.707 nan 8.310 nan 0.000 0.458 151 E N 1.157 121.454 120.200 0.161 0.000 2.049 151 E HA -0.265 4.072 4.350 -0.023 0.000 0.198 151 E C 1.411 178.141 176.600 0.216 0.000 1.007 151 E CA 1.631 58.044 56.400 0.021 0.000 0.809 151 E CB -0.202 29.438 29.700 -0.100 0.000 0.749 151 E HN 0.273 nan 8.360 nan 0.000 0.450 152 D N 0.076 120.548 120.400 0.119 0.000 2.160 152 D HA -0.247 4.379 4.640 -0.023 0.000 0.189 152 D C 1.774 178.161 176.300 0.145 0.000 1.003 152 D CA 2.019 56.094 54.000 0.126 0.000 0.846 152 D CB -0.545 40.315 40.800 0.100 0.000 0.949 152 D HN 0.355 nan 8.370 nan 0.000 0.446 153 A N 0.461 123.367 122.820 0.143 0.000 1.841 153 A HA -0.192 4.114 4.320 -0.023 0.000 0.214 153 A C 2.085 179.777 177.584 0.180 0.000 1.195 153 A CA 2.393 54.521 52.037 0.151 0.000 0.611 153 A CB -0.622 18.467 19.000 0.148 0.000 0.835 153 A HN 0.277 nan 8.150 nan 0.000 0.443 154 K N -0.308 120.243 120.400 0.253 0.000 2.097 154 K HA -0.053 4.253 4.320 -0.023 0.000 0.206 154 K C 1.854 178.622 176.600 0.279 0.000 1.049 154 K CA 1.872 58.328 56.287 0.282 0.000 0.933 154 K CB -0.680 32.062 32.500 0.404 0.000 0.717 154 K HN 0.303 nan 8.250 nan 0.000 0.442 155 G N 0.918 109.918 108.800 0.334 0.000 2.394 155 G HA2 -0.150 3.796 3.960 -0.023 0.000 0.215 155 G HA3 -0.150 3.796 3.960 -0.023 0.000 0.215 155 G C 1.493 176.377 174.900 -0.027 0.000 1.165 155 G CA 0.668 45.800 45.100 0.054 0.000 0.784 155 G HN 0.237 nan 8.290 nan 0.000 0.535 156 L N 0.555 121.801 121.223 0.037 0.000 2.027 156 L HA -0.007 4.319 4.340 -0.023 0.000 0.206 156 L C 2.840 179.724 176.870 0.023 0.000 1.074 156 L CA 1.332 56.183 54.840 0.018 0.000 0.745 156 L CB -0.310 41.777 42.059 0.048 0.000 0.898 156 L HN 0.463 nan 8.230 nan 0.000 0.433 157 I N -2.841 117.761 120.570 0.053 0.000 2.500 157 I HA -0.163 3.993 4.170 -0.023 0.000 0.252 157 I C 2.312 178.443 176.117 0.022 0.000 1.142 157 I CA 0.980 62.305 61.300 0.042 0.000 1.451 157 I CB -0.244 37.793 38.000 0.060 0.000 1.093 157 I HN 0.046 nan 8.210 nan 0.000 0.430 158 K N 1.462 121.882 120.400 0.033 0.000 1.969 158 K HA -0.154 4.152 4.320 -0.023 0.000 0.223 158 K C 2.245 178.834 176.600 -0.018 0.000 1.048 158 K CA 2.101 58.397 56.287 0.014 0.000 0.983 158 K CB -0.700 31.819 32.500 0.032 0.000 0.738 158 K HN 0.276 nan 8.250 nan 0.000 0.446 159 S N 0.404 116.079 115.700 -0.042 0.000 2.420 159 S HA -0.376 4.080 4.470 -0.023 0.000 0.278 159 S C 2.008 176.584 174.600 -0.040 0.000 1.111 159 S CA 2.061 60.230 58.200 -0.053 0.000 1.315 159 S CB -0.845 62.315 63.200 -0.068 0.000 1.226 159 S HN 0.550 nan 8.310 nan 0.000 0.444 160 A N 0.830 123.632 122.820 -0.030 0.000 1.923 160 A HA -0.265 4.042 4.320 -0.023 0.000 0.222 160 A C 2.056 179.610 177.584 -0.049 0.000 1.258 160 A CA 2.431 54.449 52.037 -0.031 0.000 0.670 160 A CB -1.134 17.857 19.000 -0.015 0.000 0.834 160 A HN 0.596 nan 8.150 nan 0.000 0.470 161 I N -1.607 118.934 120.570 -0.048 0.000 2.163 161 I HA -0.289 3.867 4.170 -0.023 0.000 0.243 161 I C 2.728 178.813 176.117 -0.054 0.000 1.085 161 I CA 1.972 63.235 61.300 -0.061 0.000 1.347 161 I CB -0.299 37.668 38.000 -0.055 0.000 1.044 161 I HN 0.210 nan 8.210 nan 0.000 0.408 162 R N 0.806 121.280 120.500 -0.044 0.000 2.096 162 R HA -0.073 4.253 4.340 -0.023 0.000 0.235 162 R C 0.894 177.167 176.300 -0.046 0.000 1.127 162 R CA 0.664 56.740 56.100 -0.040 0.000 0.968 162 R CB -0.462 29.817 30.300 -0.036 0.000 0.861 162 R HN 0.341 nan 8.270 nan 0.000 0.440 163 D N -0.046 120.324 120.400 -0.049 0.000 2.474 163 D HA -0.111 4.515 4.640 -0.023 0.000 0.232 163 D C -0.103 176.159 176.300 -0.064 0.000 1.177 163 D CA 0.639 54.606 54.000 -0.054 0.000 0.876 163 D CB 0.471 41.242 40.800 -0.049 0.000 1.208 163 D HN 0.109 nan 8.370 nan 0.000 0.464 164 N N 2.145 120.799 118.700 -0.077 0.000 2.238 164 N HA 0.104 4.830 4.740 -0.023 0.000 0.222 164 N C -0.809 174.640 175.510 -0.103 0.000 1.133 164 N CA -0.139 52.856 53.050 -0.091 0.000 0.854 164 N CB 0.263 38.681 38.487 -0.115 0.000 1.041 164 N HN 0.352 nan 8.380 nan 0.000 0.510 165 N N 0.032 118.685 118.700 -0.079 0.000 2.455 165 N HA 0.406 5.132 4.740 -0.023 0.000 0.278 165 N C -2.934 172.565 175.510 -0.019 0.000 1.291 165 N CA -1.303 51.714 53.050 -0.054 0.000 0.780 165 N CB 1.439 39.892 38.487 -0.057 0.000 1.520 165 N HN -0.216 nan 8.380 nan 0.000 0.486 166 P HA 0.057 nan 4.420 nan 0.000 0.262 166 P C -0.748 176.600 177.300 0.081 0.000 1.182 166 P CA 0.277 63.428 63.100 0.085 0.000 0.761 166 P CB 0.504 32.318 31.700 0.189 0.000 0.795 167 V N 4.929 124.885 119.914 0.070 0.000 2.686 167 V HA 0.300 4.406 4.120 -0.023 0.000 0.306 167 V C -0.191 175.980 176.094 0.129 0.000 1.065 167 V CA -0.656 61.685 62.300 0.068 0.000 0.894 167 V CB 2.620 34.451 31.823 0.013 0.000 1.004 167 V HN 0.136 nan 8.190 nan 0.000 0.424 168 V N 5.240 125.220 119.914 0.110 0.000 2.409 168 V HA 0.467 4.573 4.120 -0.023 0.000 0.291 168 V C -0.360 175.754 176.094 0.033 0.000 1.020 168 V CA -0.493 61.873 62.300 0.109 0.000 0.848 168 V CB 2.085 33.832 31.823 -0.127 0.000 0.990 168 V HN 0.627 nan 8.190 nan 0.000 0.430 169 V N 7.247 127.234 119.914 0.121 0.000 2.313 169 V HA 0.388 4.494 4.120 -0.023 0.000 0.278 169 V C -0.042 176.089 176.094 0.062 0.000 1.017 169 V CA -0.404 61.949 62.300 0.088 0.000 0.823 169 V CB 1.374 33.270 31.823 0.123 0.000 1.010 169 V HN 0.637 nan 8.190 nan 0.000 0.443 170 L N 5.906 127.093 121.223 -0.059 0.000 2.334 170 L HA 0.411 4.737 4.340 -0.023 0.000 0.286 170 L C 0.709 177.597 176.870 0.030 0.000 1.108 170 L CA 0.007 54.773 54.840 -0.123 0.000 0.875 170 L CB 0.119 42.082 42.059 -0.160 0.000 1.246 170 L HN 0.636 nan 8.230 nan 0.000 0.439 171 E N 2.297 122.558 120.200 0.100 0.000 2.359 171 E HA 0.298 4.634 4.350 -0.023 0.000 0.255 171 E C -0.337 176.221 176.600 -0.069 0.000 1.191 171 E CA -0.768 55.676 56.400 0.074 0.000 0.952 171 E CB 0.972 30.795 29.700 0.204 0.000 1.152 171 E HN 0.367 nan 8.360 nan 0.000 0.496 172 N N 0.825 119.376 118.700 -0.250 0.000 2.295 172 N HA -0.015 4.712 4.740 -0.023 0.000 0.293 172 N C -0.051 175.047 175.510 -0.686 0.000 1.040 172 N CA -0.086 52.770 53.050 -0.323 0.000 0.840 172 N CB 1.798 40.189 38.487 -0.159 0.000 1.468 172 N HN 0.493 nan 8.380 nan 0.000 0.478 173 E N 3.363 123.234 120.200 -0.548 0.000 2.107 173 E HA 0.009 4.345 4.350 -0.023 0.000 0.191 173 E C 1.251 177.624 176.600 -0.378 0.000 0.982 173 E CA 0.751 56.764 56.400 -0.644 0.000 0.809 173 E CB 0.255 29.706 29.700 -0.415 0.000 0.756 173 E HN 0.682 nan 8.360 nan 0.000 0.459 174 L N 0.171 121.264 121.223 -0.217 0.000 2.465 174 L HA -0.050 4.276 4.340 -0.023 0.000 0.224 174 L C 2.215 179.038 176.870 -0.077 0.000 1.145 174 L CA 0.218 55.003 54.840 -0.091 0.000 0.834 174 L CB -0.218 41.822 42.059 -0.033 0.000 0.944 174 L HN 0.109 nan 8.230 nan 0.000 0.451 175 M N -1.905 117.605 119.600 -0.150 0.000 2.501 175 M HA 0.005 4.471 4.480 -0.023 0.000 0.261 175 M C 2.032 178.356 176.300 0.039 0.000 1.129 175 M CA 0.722 55.989 55.300 -0.056 0.000 1.126 175 M CB -0.688 31.877 32.600 -0.060 0.000 1.359 175 M HN 0.078 nan 8.290 nan 0.000 0.471 176 Y N 1.193 121.501 120.300 0.015 0.000 2.062 176 Y HA -0.221 4.317 4.550 -0.020 0.000 0.273 176 Y C 2.610 178.518 175.900 0.013 0.000 1.206 176 Y CA 1.735 59.851 58.100 0.025 0.000 1.125 176 Y CB -1.762 36.725 38.460 0.045 0.000 0.951 176 Y HN 0.297 nan 8.280 nan 0.000 0.501 177 G N -0.702 108.210 108.800 0.186 0.000 2.448 177 G HA2 -0.015 3.931 3.960 -0.023 0.000 0.218 177 G HA3 -0.015 3.931 3.960 -0.023 0.000 0.218 177 G C 0.299 175.196 174.900 -0.006 0.000 1.135 177 G CA 0.459 45.607 45.100 0.080 0.000 0.784 177 G HN 0.162 nan 8.290 nan 0.000 0.543 178 V N 3.718 123.608 119.914 -0.040 0.000 2.450 178 V HA 0.158 4.264 4.120 -0.023 0.000 0.281 178 V C -1.618 174.302 176.094 -0.290 0.000 1.019 178 V CA -1.555 60.629 62.300 -0.195 0.000 1.062 178 V CB 0.659 32.345 31.823 -0.228 0.000 0.979 178 V HN 0.166 nan 8.190 nan 0.000 0.477 179 P HA 0.382 nan 4.420 nan 0.000 0.275 179 P C -1.043 175.916 177.300 -0.569 0.000 1.228 179 P CA -0.068 62.858 63.100 -0.291 0.000 0.786 179 P CB 0.807 32.390 31.700 -0.195 0.000 0.927 180 F N -0.731 119.177 119.950 -0.071 0.000 2.603 180 F HA 0.310 4.822 4.527 -0.024 0.000 0.317 180 F C 0.768 176.583 175.800 0.024 0.000 1.066 180 F CA -1.133 56.839 58.000 -0.047 0.000 0.941 180 F CB 1.198 40.143 39.000 -0.092 0.000 1.291 180 F HN 0.199 nan 8.300 nan 0.000 0.472 181 E N 1.038 121.378 120.200 0.233 0.000 2.465 181 E HA 0.057 4.393 4.350 -0.023 0.000 0.260 181 E C -1.555 175.204 176.600 0.265 0.000 0.980 181 E CA 0.514 57.024 56.400 0.183 0.000 0.927 181 E CB 0.111 29.887 29.700 0.127 0.000 0.934 181 E HN 0.351 nan 8.360 nan 0.000 0.459 182 F N 7.289 127.238 119.950 -0.002 0.000 2.325 182 F HA 0.366 4.880 4.527 -0.022 0.000 0.369 182 F C -1.954 173.802 175.800 -0.073 0.000 1.095 182 F CA -2.696 55.275 58.000 -0.049 0.000 1.082 182 F CB 0.974 39.944 39.000 -0.050 0.000 1.289 182 F HN 0.411 nan 8.300 nan 0.000 0.462 183 P HA -0.007 nan 4.420 nan 0.000 0.267 183 P C -2.161 175.010 177.300 -0.215 0.000 1.201 183 P CA -0.834 62.152 63.100 -0.190 0.000 0.775 183 P CB 0.301 31.857 31.700 -0.240 0.000 0.854 184 P HA -0.180 nan 4.420 nan 0.000 0.219 184 P C 1.231 178.452 177.300 -0.132 0.000 1.146 184 P CA 1.564 64.614 63.100 -0.083 0.000 0.808 184 P CB -0.004 31.671 31.700 -0.043 0.000 0.779 185 E N 0.367 120.456 120.200 -0.186 0.000 2.299 185 E HA -0.020 4.316 4.350 -0.023 0.000 0.193 185 E C 1.737 178.100 176.600 -0.395 0.000 0.998 185 E CA 0.660 56.954 56.400 -0.177 0.000 0.851 185 E CB -0.450 29.198 29.700 -0.086 0.000 0.795 185 E HN 0.113 nan 8.360 nan 0.000 0.492 186 A N 0.782 123.123 122.820 -0.800 0.000 2.208 186 A HA 0.015 4.321 4.320 -0.023 0.000 0.209 186 A C 1.857 179.029 177.584 -0.687 0.000 1.161 186 A CA 0.278 51.443 52.037 -1.453 0.000 0.782 186 A CB -0.098 17.711 19.000 -1.985 0.000 0.816 186 A HN 0.234 nan 8.150 nan 0.000 0.477 187 Q N 0.231 119.837 119.800 -0.323 0.000 2.435 187 Q HA 0.023 4.350 4.340 -0.023 0.000 0.207 187 Q C 1.032 177.048 176.000 0.027 0.000 0.956 187 Q CA 0.479 56.285 55.803 0.005 0.000 0.917 187 Q CB 0.071 28.849 28.738 0.066 0.000 0.997 187 Q HN 0.624 nan 8.270 nan 0.000 0.497 188 S N 0.250 115.944 115.700 -0.011 0.000 2.572 188 S HA 0.029 4.485 4.470 -0.023 0.000 0.279 188 S C 0.696 175.357 174.600 0.102 0.000 1.341 188 S CA -0.408 57.823 58.200 0.052 0.000 1.043 188 S CB 0.897 64.133 63.200 0.059 0.000 0.887 188 S HN 0.171 nan 8.310 nan 0.000 0.516 189 K N 1.808 122.261 120.400 0.089 0.000 2.555 189 K HA 0.004 4.310 4.320 -0.023 0.000 0.193 189 K C 0.099 176.758 176.600 0.100 0.000 1.032 189 K CA 0.707 57.051 56.287 0.095 0.000 1.004 189 K CB -0.064 32.478 32.500 0.070 0.000 0.804 189 K HN 0.559 nan 8.250 nan 0.000 0.496 190 D N 0.103 120.569 120.400 0.110 0.000 2.349 190 D HA -0.013 4.613 4.640 -0.023 0.000 0.214 190 D C -0.363 176.004 176.300 0.112 0.000 1.063 190 D CA -0.037 54.017 54.000 0.090 0.000 0.847 190 D CB 0.031 40.870 40.800 0.066 0.000 0.933 190 D HN 0.042 nan 8.370 nan 0.000 0.513 191 F N 2.691 122.638 119.950 -0.004 0.000 2.490 191 F HA 0.144 4.656 4.527 -0.024 0.000 0.357 191 F C -0.097 175.696 175.800 -0.011 0.000 1.166 191 F CA -0.182 57.806 58.000 -0.020 0.000 1.116 191 F CB -0.079 38.896 39.000 -0.042 0.000 1.171 191 F HN -0.251 nan 8.300 nan 0.000 0.576 192 L N 7.283 128.234 121.223 -0.453 0.000 2.331 192 L HA 0.500 4.826 4.340 -0.023 0.000 0.275 192 L C -0.293 176.218 176.870 -0.598 0.000 1.022 192 L CA -0.988 53.612 54.840 -0.400 0.000 0.812 192 L CB 2.066 44.004 42.059 -0.203 0.000 1.257 192 L HN 0.418 nan 8.230 nan 0.000 0.435 193 I N 4.111 124.435 120.570 -0.409 0.000 2.410 193 I HA 0.271 4.427 4.170 -0.023 0.000 0.286 193 I C -2.043 173.976 176.117 -0.164 0.000 1.009 193 I CA -1.892 59.221 61.300 -0.313 0.000 1.111 193 I CB 2.592 40.446 38.000 -0.242 0.000 1.262 193 I HN 0.314 nan 8.210 nan 0.000 0.443 194 P HA 0.108 nan 4.420 nan 0.000 0.267 194 P C -0.426 176.841 177.300 -0.056 0.000 1.209 194 P CA 0.154 63.206 63.100 -0.081 0.000 0.763 194 P CB 0.707 32.367 31.700 -0.067 0.000 0.816 195 I N 2.729 123.272 120.570 -0.044 0.000 2.452 195 I HA 0.258 4.414 4.170 -0.023 0.000 0.287 195 I C 1.567 177.672 176.117 -0.021 0.000 1.079 195 I CA 1.096 62.380 61.300 -0.026 0.000 1.387 195 I CB 0.018 38.005 38.000 -0.021 0.000 1.404 195 I HN 0.750 nan 8.210 nan 0.000 0.522 196 G N 4.581 113.372 108.800 -0.014 0.000 2.175 196 G HA2 -0.166 3.780 3.960 -0.023 0.000 0.182 196 G HA3 -0.166 3.780 3.960 -0.023 0.000 0.182 196 G C 0.093 174.985 174.900 -0.013 0.000 1.003 196 G CA -0.670 44.423 45.100 -0.012 0.000 0.666 196 G HN 0.472 nan 8.290 nan 0.000 0.506 197 K N 0.858 121.249 120.400 -0.015 0.000 2.323 197 K HA 0.745 5.051 4.320 -0.023 0.000 0.259 197 K C 0.503 177.098 176.600 -0.008 0.000 0.947 197 K CA 0.187 56.465 56.287 -0.014 0.000 0.819 197 K CB 1.844 34.332 32.500 -0.020 0.000 1.109 197 K HN 0.406 nan 8.250 nan 0.000 0.429 198 A N 3.146 125.962 122.820 -0.006 0.000 2.249 198 A HA 0.398 4.704 4.320 -0.023 0.000 0.281 198 A C -0.439 177.144 177.584 -0.001 0.000 1.127 198 A CA -0.180 51.855 52.037 -0.003 0.000 0.833 198 A CB 0.541 19.536 19.000 -0.007 0.000 1.140 198 A HN 0.654 nan 8.150 nan 0.000 0.502 199 K N 0.612 121.011 120.400 -0.000 0.000 2.565 199 K HA 0.467 4.773 4.320 -0.023 0.000 0.249 199 K C -1.636 174.960 176.600 -0.007 0.000 0.958 199 K CA -0.373 55.917 56.287 0.005 0.000 0.806 199 K CB 1.045 33.560 32.500 0.024 0.000 1.194 199 K HN 0.634 nan 8.250 nan 0.000 0.434 200 I N 4.785 125.352 120.570 -0.005 0.000 2.379 200 I HA 0.032 4.189 4.170 -0.023 0.000 0.290 200 I C 1.162 177.275 176.117 -0.007 0.000 1.063 200 I CA -0.066 61.227 61.300 -0.012 0.000 1.351 200 I CB 1.020 39.016 38.000 -0.006 0.000 1.410 200 I HN 0.641 nan 8.210 nan 0.000 0.505 201 E N 5.635 125.820 120.200 -0.026 0.000 2.340 201 E HA 0.112 4.448 4.350 -0.023 0.000 0.194 201 E C 0.591 177.189 176.600 -0.002 0.000 0.996 201 E CA 0.340 56.732 56.400 -0.013 0.000 0.869 201 E CB 0.668 30.328 29.700 -0.067 0.000 0.835 201 E HN 0.489 nan 8.360 nan 0.000 0.493 202 R N 1.246 121.738 120.500 -0.014 0.000 2.522 202 R HA 0.122 4.449 4.340 -0.023 0.000 0.283 202 R C -0.349 175.949 176.300 -0.003 0.000 1.074 202 R CA -0.360 55.737 56.100 -0.004 0.000 0.925 202 R CB 1.468 31.762 30.300 -0.011 0.000 1.205 202 R HN -0.098 nan 8.270 nan 0.000 0.436 203 Q N 0.826 120.629 119.800 0.005 0.000 2.631 203 Q HA 0.474 4.800 4.340 -0.023 0.000 0.210 203 Q C 0.416 176.421 176.000 0.008 0.000 1.094 203 Q CA 0.294 56.102 55.803 0.008 0.000 1.055 203 Q CB 0.937 29.683 28.738 0.012 0.000 1.261 203 Q HN 0.918 nan 8.270 nan 0.000 0.615 204 G N -1.357 107.455 108.800 0.020 0.000 2.350 204 G HA2 0.172 4.118 3.960 -0.023 0.000 0.304 204 G HA3 0.172 4.118 3.960 -0.023 0.000 0.304 204 G C -0.267 174.672 174.900 0.065 0.000 1.421 204 G CA 0.069 45.185 45.100 0.027 0.000 0.934 204 G HN 0.540 nan 8.290 nan 0.000 0.632 205 T N -3.664 110.970 114.554 0.133 0.000 3.041 205 T HA 0.228 4.564 4.350 -0.023 0.000 0.276 205 T C 1.097 175.917 174.700 0.201 0.000 0.948 205 T CA 0.740 62.939 62.100 0.164 0.000 0.885 205 T CB 0.252 69.221 68.868 0.169 0.000 1.175 205 T HN 0.469 nan 8.240 nan 0.000 0.529 206 H N 1.033 120.095 119.070 -0.013 0.000 2.575 206 H HA 0.657 5.199 4.556 -0.023 0.000 0.267 206 H C 0.224 175.514 175.328 -0.063 0.000 0.966 206 H CA -0.487 55.530 56.048 -0.051 0.000 1.165 206 H CB 0.689 30.401 29.762 -0.083 0.000 1.433 206 H HN 0.477 nan 8.280 nan 0.000 0.544 207 I N 0.013 120.653 120.570 0.117 0.000 2.696 207 I HA 0.023 4.179 4.170 -0.023 0.000 0.287 207 I C -1.392 174.769 176.117 0.074 0.000 1.702 207 I CA -0.228 61.134 61.300 0.103 0.000 1.070 207 I CB 0.997 39.029 38.000 0.053 0.000 1.569 207 I HN -0.104 nan 8.210 nan 0.000 0.455 208 T N 6.327 120.926 114.554 0.074 0.000 2.897 208 T HA 0.543 4.879 4.350 -0.023 0.000 0.294 208 T C -0.492 174.225 174.700 0.028 0.000 1.004 208 T CA -0.346 61.777 62.100 0.038 0.000 1.106 208 T CB 1.516 70.401 68.868 0.029 0.000 0.949 208 T HN 0.304 nan 8.240 nan 0.000 0.520 209 V N 3.907 123.825 119.914 0.006 0.000 2.409 209 V HA 0.407 4.513 4.120 -0.023 0.000 0.290 209 V C -0.336 175.746 176.094 -0.021 0.000 1.017 209 V CA -0.841 61.456 62.300 -0.004 0.000 0.841 209 V CB 1.588 33.402 31.823 -0.015 0.000 1.003 209 V HN 0.745 nan 8.190 nan 0.000 0.426 210 V N 3.445 123.353 119.914 -0.010 0.000 2.459 210 V HA 0.902 5.009 4.120 -0.023 0.000 0.295 210 V C 0.124 176.213 176.094 -0.007 0.000 1.029 210 V CA -0.249 62.042 62.300 -0.014 0.000 0.874 210 V CB 1.555 33.379 31.823 0.002 0.000 0.985 210 V HN 0.958 nan 8.190 nan 0.000 0.438 211 S N 2.938 118.622 115.700 -0.027 0.000 2.625 211 S HA 0.800 5.256 4.470 -0.023 0.000 0.271 211 S C -0.984 173.626 174.600 0.017 0.000 1.161 211 S CA -0.585 57.610 58.200 -0.007 0.000 0.820 211 S CB 2.115 65.260 63.200 -0.092 0.000 1.137 211 S HN 1.179 nan 8.310 nan 0.000 0.470 212 H N -0.397 118.626 119.070 -0.078 0.000 2.869 212 H HA 0.852 5.394 4.556 -0.024 0.000 0.342 212 H C 0.777 176.080 175.328 -0.042 0.000 1.250 212 H CA -0.178 55.835 56.048 -0.059 0.000 1.217 212 H CB 0.783 30.532 29.762 -0.022 0.000 1.917 212 H HN 0.937 nan 8.280 nan 0.000 0.586 213 S N -0.760 114.905 115.700 -0.058 0.000 3.665 213 S HA -0.423 4.033 4.470 -0.023 0.000 0.601 213 S C 1.894 176.515 174.600 0.035 0.000 2.488 213 S CA 1.930 60.114 58.200 -0.027 0.000 4.101 213 S CB -1.061 62.059 63.200 -0.133 0.000 0.503 213 S HN 0.999 nan 8.310 nan 0.000 0.989 214 R N 1.837 122.355 120.500 0.030 0.000 2.073 214 R HA 0.029 4.355 4.340 -0.023 0.000 0.229 214 R C -0.812 175.461 176.300 -0.044 0.000 1.120 214 R CA 1.591 57.773 56.100 0.138 0.000 0.967 214 R CB -1.385 28.943 30.300 0.047 0.000 0.862 214 R HN 0.455 nan 8.270 nan 0.000 0.436 215 P HA -0.243 nan 4.420 nan 0.000 0.222 215 P C 1.409 178.578 177.300 -0.218 0.000 1.155 215 P CA 1.606 64.654 63.100 -0.087 0.000 0.890 215 P CB -0.116 31.508 31.700 -0.127 0.000 0.790 216 V N -0.266 119.379 119.914 -0.447 0.000 2.277 216 V HA -0.311 3.795 4.120 -0.023 0.000 0.253 216 V C 2.614 178.286 176.094 -0.703 0.000 1.067 216 V CA 2.555 64.379 62.300 -0.793 0.000 1.047 216 V CB -2.033 28.831 31.823 -1.599 0.000 0.649 216 V HN 0.227 nan 8.190 nan 0.000 0.447 217 G N -0.929 107.635 108.800 -0.392 0.000 2.529 217 G HA2 -0.323 3.623 3.960 -0.023 0.000 0.219 217 G HA3 -0.323 3.623 3.960 -0.023 0.000 0.219 217 G C 1.284 176.157 174.900 -0.044 0.000 1.177 217 G CA 1.456 46.623 45.100 0.112 0.000 0.773 217 G HN 0.695 nan 8.290 nan 0.000 0.573 218 H N -1.035 118.053 119.070 0.030 0.000 2.524 218 H HA 0.007 4.549 4.556 -0.023 0.000 0.282 218 H C 2.530 177.844 175.328 -0.024 0.000 1.016 218 H CA 0.648 56.702 56.048 0.010 0.000 1.270 218 H CB 0.066 29.831 29.762 0.005 0.000 1.394 218 H HN 0.410 nan 8.280 nan 0.000 0.568 219 C N 0.151 119.461 119.300 0.016 0.000 2.522 219 C HA -0.025 4.421 4.460 -0.023 0.000 0.280 219 C C 2.588 177.565 174.990 -0.021 0.000 1.303 219 C CA 0.076 59.083 59.018 -0.019 0.000 1.709 219 C CB -0.834 26.861 27.740 -0.075 0.000 2.071 219 C HN 0.488 nan 8.230 nan 0.000 0.492 220 L N 1.178 122.372 121.223 -0.049 0.000 1.997 220 L HA -0.261 4.065 4.340 -0.023 0.000 0.216 220 L C 2.632 179.529 176.870 0.045 0.000 1.074 220 L CA 1.931 56.771 54.840 0.001 0.000 0.763 220 L CB -0.878 41.202 42.059 0.035 0.000 0.890 220 L HN 0.405 nan 8.230 nan 0.000 0.434 221 E N -0.171 120.077 120.200 0.081 0.000 2.110 221 E HA -0.211 4.125 4.350 -0.023 0.000 0.193 221 E C 2.270 178.906 176.600 0.060 0.000 0.988 221 E CA 1.112 57.565 56.400 0.088 0.000 0.804 221 E CB -0.171 29.609 29.700 0.133 0.000 0.745 221 E HN 0.509 nan 8.360 nan 0.000 0.458 222 A N 0.855 123.709 122.820 0.057 0.000 2.015 222 A HA -0.053 4.253 4.320 -0.023 0.000 0.219 222 A C 2.241 179.833 177.584 0.014 0.000 1.163 222 A CA 1.494 53.552 52.037 0.034 0.000 0.646 222 A CB -0.344 18.677 19.000 0.035 0.000 0.806 222 A HN 0.295 nan 8.150 nan 0.000 0.448 223 A N -0.572 122.253 122.820 0.008 0.000 2.021 223 A HA 0.399 4.705 4.320 -0.023 0.000 0.216 223 A C 2.356 179.935 177.584 -0.008 0.000 1.163 223 A CA 1.378 53.410 52.037 -0.008 0.000 0.676 223 A CB -0.630 18.362 19.000 -0.013 0.000 0.818 223 A HN 0.830 nan 8.150 nan 0.000 0.453 224 A N -0.372 122.454 122.820 0.009 0.000 1.872 224 A HA 0.052 4.358 4.320 -0.023 0.000 0.214 224 A C 2.171 179.757 177.584 0.003 0.000 1.187 224 A CA 1.625 53.669 52.037 0.012 0.000 0.614 224 A CB -0.880 18.138 19.000 0.030 0.000 0.826 224 A HN 0.310 nan 8.150 nan 0.000 0.442 225 V N 0.196 120.115 119.914 0.008 0.000 2.295 225 V HA -0.249 3.857 4.120 -0.023 0.000 0.246 225 V C 2.539 178.627 176.094 -0.011 0.000 1.049 225 V CA 2.011 64.313 62.300 0.003 0.000 1.024 225 V CB -0.710 31.119 31.823 0.011 0.000 0.648 225 V HN 0.558 nan 8.190 nan 0.000 0.447 226 L N -0.590 120.621 121.223 -0.019 0.000 2.217 226 L HA -0.099 4.227 4.340 -0.023 0.000 0.211 226 L C 2.592 179.427 176.870 -0.059 0.000 1.107 226 L CA 1.193 56.010 54.840 -0.038 0.000 0.783 226 L CB -0.519 41.513 42.059 -0.044 0.000 0.919 226 L HN 0.284 nan 8.230 nan 0.000 0.442 227 S N 0.006 115.674 115.700 -0.054 0.000 2.419 227 S HA -0.173 4.284 4.470 -0.023 0.000 0.235 227 S C 1.856 176.426 174.600 -0.050 0.000 1.019 227 S CA 1.326 59.488 58.200 -0.063 0.000 0.982 227 S CB -0.030 63.145 63.200 -0.042 0.000 0.789 227 S HN 0.392 nan 8.310 nan 0.000 0.490 228 K N 0.830 121.211 120.400 -0.033 0.000 2.296 228 K HA 0.017 4.323 4.320 -0.023 0.000 0.200 228 K C 0.970 177.554 176.600 -0.027 0.000 1.048 228 K CA 0.772 57.044 56.287 -0.024 0.000 0.966 228 K CB 0.083 32.576 32.500 -0.013 0.000 0.754 228 K HN 0.422 nan 8.250 nan 0.000 0.466 229 E N 0.666 120.844 120.200 -0.036 0.000 2.311 229 E HA 0.086 4.422 4.350 -0.023 0.000 0.198 229 E C 0.266 176.832 176.600 -0.056 0.000 1.115 229 E CA -0.017 56.361 56.400 -0.037 0.000 1.140 229 E CB -0.275 29.407 29.700 -0.031 0.000 1.204 229 E HN 0.253 nan 8.360 nan 0.000 0.446 230 G N 0.984 109.741 108.800 -0.070 0.000 2.369 230 G HA2 -0.254 3.692 3.960 -0.023 0.000 0.286 230 G HA3 -0.254 3.692 3.960 -0.023 0.000 0.286 230 G C -0.089 174.687 174.900 -0.208 0.000 0.938 230 G CA 0.412 45.448 45.100 -0.107 0.000 1.271 230 G HN 0.250 nan 8.290 nan 0.000 0.488 231 V N 1.241 121.005 119.914 -0.251 0.000 2.444 231 V HA 0.393 4.499 4.120 -0.023 0.000 0.294 231 V C -0.321 175.536 176.094 -0.394 0.000 1.022 231 V CA -1.079 60.969 62.300 -0.419 0.000 0.850 231 V CB 1.918 33.632 31.823 -0.183 0.000 0.992 231 V HN 0.382 nan 8.190 nan 0.000 0.426 232 E N 2.962 122.789 120.200 -0.621 0.000 2.089 232 E HA 0.319 4.655 4.350 -0.023 0.000 0.284 232 E C -0.596 175.953 176.600 -0.085 0.000 1.023 232 E CA -0.162 56.088 56.400 -0.250 0.000 0.819 232 E CB 1.236 30.845 29.700 -0.152 0.000 1.076 232 E HN 0.629 nan 8.360 nan 0.000 0.396 233 C N 2.777 122.045 119.300 -0.054 0.000 2.350 233 C HA 0.290 4.736 4.460 -0.023 0.000 0.348 233 C C 0.820 175.806 174.990 -0.006 0.000 1.260 233 C CA -0.662 58.346 59.018 -0.016 0.000 1.966 233 C CB 0.191 27.918 27.740 -0.023 0.000 2.380 233 C HN 0.662 nan 8.230 nan 0.000 0.535 234 E N 1.768 121.973 120.200 0.008 0.000 2.081 234 E HA 0.419 4.755 4.350 -0.023 0.000 0.281 234 E C -1.088 175.503 176.600 -0.015 0.000 0.986 234 E CA -0.171 56.229 56.400 0.001 0.000 0.796 234 E CB 0.656 30.363 29.700 0.012 0.000 1.085 234 E HN 0.554 nan 8.360 nan 0.000 0.398 235 V N 7.018 126.912 119.914 -0.033 0.000 2.333 235 V HA 0.288 4.395 4.120 -0.023 0.000 0.274 235 V C 0.165 176.215 176.094 -0.073 0.000 1.028 235 V CA -0.508 61.755 62.300 -0.062 0.000 0.851 235 V CB 0.635 32.403 31.823 -0.092 0.000 1.000 235 V HN 0.659 nan 8.190 nan 0.000 0.456 236 I N 4.556 125.087 120.570 -0.065 0.000 2.331 236 I HA 0.323 4.479 4.170 -0.023 0.000 0.292 236 I C 0.438 176.504 176.117 -0.085 0.000 0.998 236 I CA -0.105 61.160 61.300 -0.058 0.000 1.267 236 I CB 1.097 39.077 38.000 -0.032 0.000 1.386 236 I HN 0.646 nan 8.210 nan 0.000 0.476 237 N N 6.091 124.738 118.700 -0.090 0.000 2.426 237 N HA 0.242 4.968 4.740 -0.023 0.000 0.257 237 N C 0.885 176.380 175.510 -0.025 0.000 1.002 237 N CA -0.526 52.466 53.050 -0.098 0.000 0.942 237 N CB 0.989 39.411 38.487 -0.109 0.000 1.112 237 N HN 0.675 nan 8.380 nan 0.000 0.499 238 M N 2.600 122.202 119.600 0.002 0.000 2.117 238 M HA -0.166 4.300 4.480 -0.023 0.000 0.262 238 M C 1.362 177.678 176.300 0.027 0.000 1.065 238 M CA 1.473 56.784 55.300 0.019 0.000 1.114 238 M CB -0.136 32.485 32.600 0.036 0.000 1.361 238 M HN 0.712 nan 8.290 nan 0.000 0.408 239 R N -1.920 118.613 120.500 0.054 0.000 1.791 239 R HA -0.208 4.118 4.340 -0.023 0.000 0.091 239 R C 0.180 176.506 176.300 0.043 0.000 0.934 239 R CA 2.067 58.205 56.100 0.063 0.000 1.815 239 R CB -2.073 28.257 30.300 0.050 0.000 0.595 239 R HN 0.307 nan 8.270 nan 0.000 0.662 240 T N 1.016 115.581 114.554 0.018 0.000 2.767 240 T HA 0.364 4.700 4.350 -0.023 0.000 0.284 240 T C 1.216 175.907 174.700 -0.015 0.000 0.973 240 T CA -0.579 61.523 62.100 0.004 0.000 0.996 240 T CB 1.487 70.355 68.868 0.000 0.000 0.927 240 T HN 0.108 nan 8.240 nan 0.000 0.456 241 I N 1.883 122.434 120.570 -0.031 0.000 2.480 241 I HA 0.142 4.298 4.170 -0.023 0.000 0.251 241 I C 1.245 177.354 176.117 -0.013 0.000 1.124 241 I CA 1.100 62.367 61.300 -0.055 0.000 1.444 241 I CB -0.195 37.749 38.000 -0.093 0.000 1.098 241 I HN 0.461 nan 8.210 nan 0.000 0.428 242 R N 2.240 122.744 120.500 0.007 0.000 2.515 242 R HA 0.338 4.664 4.340 -0.023 0.000 0.291 242 R C -2.942 173.366 176.300 0.012 0.000 1.046 242 R CA -1.403 54.706 56.100 0.015 0.000 0.914 242 R CB 2.698 33.018 30.300 0.033 0.000 1.191 242 R HN -0.171 nan 8.270 nan 0.000 0.435 243 P HA 0.204 nan 4.420 nan 0.000 0.300 243 P C -0.362 176.937 177.300 -0.003 0.000 1.356 243 P CA -0.644 62.457 63.100 0.001 0.000 0.823 243 P CB 1.156 32.856 31.700 -0.001 0.000 0.934 244 M N 1.480 121.078 119.600 -0.003 0.000 2.227 244 M HA 0.224 4.690 4.480 -0.023 0.000 0.349 244 M C 0.011 176.307 176.300 -0.007 0.000 1.443 244 M CA 0.230 55.526 55.300 -0.007 0.000 1.110 244 M CB 0.016 32.610 32.600 -0.010 0.000 1.773 244 M HN 0.029 nan 8.290 nan 0.000 0.463 245 D N 4.987 125.382 120.400 -0.008 0.000 2.482 245 D HA 0.004 4.631 4.640 -0.023 0.000 0.244 245 D C 0.634 176.928 176.300 -0.010 0.000 1.242 245 D CA 0.114 54.108 54.000 -0.009 0.000 1.097 245 D CB 0.328 41.122 40.800 -0.010 0.000 1.109 245 D HN 0.806 nan 8.370 nan 0.000 0.510 246 M N 2.404 121.998 119.600 -0.010 0.000 2.296 246 M HA -0.075 4.391 4.480 -0.023 0.000 0.265 246 M C 1.508 177.797 176.300 -0.018 0.000 1.064 246 M CA 1.391 56.684 55.300 -0.011 0.000 1.109 246 M CB -0.034 32.561 32.600 -0.008 0.000 1.396 246 M HN 0.330 nan 8.290 nan 0.000 0.430 247 E N -1.399 118.789 120.200 -0.020 0.000 2.051 247 E HA -0.169 4.167 4.350 -0.023 0.000 0.192 247 E C 1.788 178.368 176.600 -0.034 0.000 0.991 247 E CA 1.876 58.259 56.400 -0.028 0.000 0.799 247 E CB -0.376 29.310 29.700 -0.023 0.000 0.748 247 E HN 0.485 nan 8.360 nan 0.000 0.449 248 T N 1.673 116.211 114.554 -0.026 0.000 2.720 248 T HA -0.163 4.173 4.350 -0.023 0.000 0.268 248 T C 2.027 176.709 174.700 -0.029 0.000 1.037 248 T CA 1.043 63.127 62.100 -0.026 0.000 1.144 248 T CB -0.264 68.593 68.868 -0.018 0.000 0.864 248 T HN 0.089 nan 8.240 nan 0.000 0.444 249 I N 1.003 121.558 120.570 -0.025 0.000 2.127 249 I HA -0.203 3.953 4.170 -0.023 0.000 0.241 249 I C 2.730 178.823 176.117 -0.041 0.000 1.075 249 I CA 1.545 62.831 61.300 -0.024 0.000 1.334 249 I CB -0.395 37.597 38.000 -0.014 0.000 1.040 249 I HN 0.301 nan 8.210 nan 0.000 0.405 250 E N 0.760 120.929 120.200 -0.051 0.000 2.058 250 E HA -0.269 4.067 4.350 -0.023 0.000 0.194 250 E C 2.340 178.860 176.600 -0.133 0.000 0.997 250 E CA 1.398 57.745 56.400 -0.088 0.000 0.801 250 E CB -0.286 29.363 29.700 -0.084 0.000 0.746 250 E HN 0.545 nan 8.360 nan 0.000 0.450 251 A N 0.854 123.612 122.820 -0.104 0.000 1.917 251 A HA -0.246 4.060 4.320 -0.023 0.000 0.219 251 A C 2.269 179.797 177.584 -0.094 0.000 1.182 251 A CA 1.962 53.935 52.037 -0.106 0.000 0.633 251 A CB -0.639 18.323 19.000 -0.064 0.000 0.819 251 A HN 0.227 nan 8.150 nan 0.000 0.448 252 S N -1.020 114.643 115.700 -0.063 0.000 2.406 252 S HA -0.067 4.389 4.470 -0.023 0.000 0.228 252 S C 1.734 176.313 174.600 -0.035 0.000 1.020 252 S CA 1.342 59.521 58.200 -0.036 0.000 0.965 252 S CB -0.306 62.883 63.200 -0.019 0.000 0.798 252 S HN 0.283 nan 8.310 nan 0.000 0.488 253 V N 2.044 121.921 119.914 -0.062 0.000 2.871 253 V HA 0.043 4.149 4.120 -0.023 0.000 0.256 253 V C 2.090 178.130 176.094 -0.090 0.000 1.082 253 V CA 1.176 63.446 62.300 -0.049 0.000 1.105 253 V CB -0.523 31.272 31.823 -0.047 0.000 0.713 253 V HN 0.547 nan 8.190 nan 0.000 0.473 254 M N -0.698 118.761 119.600 -0.234 0.000 2.562 254 M HA -0.067 4.399 4.480 -0.023 0.000 0.257 254 M C 2.134 178.427 176.300 -0.013 0.000 1.099 254 M CA 1.265 56.347 55.300 -0.364 0.000 1.099 254 M CB -0.268 31.878 32.600 -0.757 0.000 1.427 254 M HN 0.208 nan 8.290 nan 0.000 0.489 255 K N 0.379 120.776 120.400 -0.006 0.000 2.168 255 K HA -0.031 4.276 4.320 -0.023 0.000 0.201 255 K C 1.894 178.534 176.600 0.067 0.000 1.049 255 K CA 1.678 57.988 56.287 0.038 0.000 0.974 255 K CB 0.246 32.758 32.500 0.020 0.000 0.792 255 K HN 0.331 nan 8.250 nan 0.000 0.463 256 T N -2.864 111.733 114.554 0.072 0.000 2.990 256 T HA 0.095 4.431 4.350 -0.023 0.000 0.250 256 T C 0.298 175.122 174.700 0.207 0.000 1.041 256 T CA 0.460 62.631 62.100 0.118 0.000 1.010 256 T CB -0.180 68.754 68.868 0.110 0.000 1.003 256 T HN 0.338 nan 8.240 nan 0.000 0.499 257 N N 0.538 119.310 118.700 0.121 0.000 2.713 257 N HA -0.173 4.553 4.740 -0.023 0.000 0.251 257 N C -1.045 174.285 175.510 -0.300 0.000 1.117 257 N CA 1.131 54.178 53.050 -0.005 0.000 0.770 257 N CB -1.491 36.990 38.487 -0.010 0.000 1.137 257 N HN 0.713 nan 8.380 nan 0.000 0.566 258 H N -1.211 117.869 119.070 0.016 0.000 3.087 258 H HA 0.609 5.151 4.556 -0.023 0.000 0.348 258 H C -1.325 174.010 175.328 0.012 0.000 1.092 258 H CA -0.733 55.321 56.048 0.010 0.000 1.285 258 H CB 1.264 31.031 29.762 0.009 0.000 1.875 258 H HN 0.073 nan 8.280 nan 0.000 0.512 259 L N 3.430 124.714 121.223 0.101 0.000 2.408 259 L HA 0.794 5.120 4.340 -0.023 0.000 0.268 259 L C -1.606 175.300 176.870 0.061 0.000 0.986 259 L CA -0.672 54.207 54.840 0.066 0.000 0.820 259 L CB 1.821 43.903 42.059 0.039 0.000 1.303 259 L HN 0.498 nan 8.230 nan 0.000 0.411 260 V N 2.554 122.498 119.914 0.049 0.000 2.789 260 V HA 0.723 4.829 4.120 -0.023 0.000 0.311 260 V C -0.250 175.863 176.094 0.031 0.000 1.073 260 V CA -0.291 62.033 62.300 0.041 0.000 0.921 260 V CB 2.320 34.166 31.823 0.039 0.000 1.009 260 V HN 0.897 nan 8.190 nan 0.000 0.426 261 T N 1.014 115.588 114.554 0.033 0.000 2.823 261 T HA 0.810 5.146 4.350 -0.023 0.000 0.279 261 T C -0.912 173.808 174.700 0.033 0.000 0.998 261 T CA -0.707 61.412 62.100 0.032 0.000 0.994 261 T CB 1.672 70.562 68.868 0.037 0.000 0.960 261 T HN 0.378 nan 8.240 nan 0.000 0.448 262 V N 3.901 123.831 119.914 0.028 0.000 2.447 262 V HA 0.554 4.661 4.120 -0.023 0.000 0.292 262 V C -0.289 175.816 176.094 0.018 0.000 1.021 262 V CA -0.742 61.570 62.300 0.019 0.000 0.850 262 V CB 1.063 32.886 31.823 -0.001 0.000 1.005 262 V HN 1.112 nan 8.190 nan 0.000 0.426 263 E N 2.967 123.185 120.200 0.029 0.000 2.369 263 E HA 0.714 5.050 4.350 -0.023 0.000 0.270 263 E C 0.724 177.310 176.600 -0.023 0.000 0.909 263 E CA -0.408 56.008 56.400 0.027 0.000 0.775 263 E CB 2.156 31.959 29.700 0.171 0.000 1.270 263 E HN 0.407 nan 8.360 nan 0.000 0.445 264 G N 1.597 110.347 108.800 -0.083 0.000 2.408 264 G HA2 0.115 4.061 3.960 -0.023 0.000 0.213 264 G HA3 0.115 4.061 3.960 -0.023 0.000 0.213 264 G C 0.762 175.598 174.900 -0.107 0.000 1.177 264 G CA 0.286 45.333 45.100 -0.088 0.000 0.802 264 G HN 0.603 nan 8.290 nan 0.000 0.533 265 G N -1.064 107.665 108.800 -0.118 0.000 2.712 265 G HA2 0.311 4.257 3.960 -0.023 0.000 0.258 265 G HA3 0.311 4.257 3.960 -0.023 0.000 0.258 265 G C 0.063 174.887 174.900 -0.127 0.000 1.241 265 G CA -0.691 44.247 45.100 -0.270 0.000 0.923 265 G HN 0.112 nan 8.290 nan 0.000 0.548 266 W N -0.323 120.941 121.300 -0.060 0.000 2.034 266 W HA 0.218 4.864 4.660 -0.023 0.000 0.357 266 W C -1.245 175.266 176.519 -0.013 0.000 1.326 266 W CA -1.612 55.710 57.345 -0.038 0.000 1.318 266 W CB 0.060 29.494 29.460 -0.044 0.000 1.193 266 W HN 0.335 nan 8.180 nan 0.000 0.620 267 P HA -0.108 nan 4.420 nan 0.000 0.213 267 P C -0.021 177.305 177.300 0.043 0.000 1.169 267 P CA 1.474 64.634 63.100 0.099 0.000 0.885 267 P CB 0.145 31.876 31.700 0.052 0.000 0.779 268 Q N -0.075 119.735 119.800 0.017 0.000 2.297 268 Q HA 0.168 4.494 4.340 -0.023 0.000 0.267 268 Q C -0.369 175.605 176.000 -0.044 0.000 1.006 268 Q CA -0.201 55.489 55.803 -0.189 0.000 0.896 268 Q CB -0.200 28.423 28.738 -0.192 0.000 1.186 268 Q HN 0.149 nan 8.270 nan 0.000 0.392 269 F N -0.580 119.396 119.950 0.043 0.000 3.057 269 F HA -0.229 4.284 4.527 -0.023 0.000 0.287 269 F C 0.956 176.792 175.800 0.060 0.000 0.834 269 F CA 0.636 58.656 58.000 0.033 0.000 1.147 269 F CB -2.031 36.974 39.000 0.007 0.000 1.245 269 F HN 0.684 nan 8.300 nan 0.000 0.509 270 G N -0.096 108.778 108.800 0.125 0.000 2.599 270 G HA2 0.376 4.322 3.960 -0.023 0.000 0.264 270 G HA3 0.376 4.322 3.960 -0.023 0.000 0.264 270 G C 0.896 175.845 174.900 0.082 0.000 1.200 270 G CA -0.178 44.990 45.100 0.114 0.000 0.896 270 G HN 0.109 nan 8.290 nan 0.000 0.536 271 V N 1.603 121.552 119.914 0.059 0.000 2.439 271 V HA -0.213 3.893 4.120 -0.023 0.000 0.253 271 V C 2.967 179.081 176.094 0.033 0.000 1.074 271 V CA 2.683 64.995 62.300 0.020 0.000 1.076 271 V CB -0.999 30.796 31.823 -0.045 0.000 0.664 271 V HN 0.881 nan 8.190 nan 0.000 0.461 272 G N -0.681 108.147 108.800 0.046 0.000 2.453 272 G HA2 -0.236 3.710 3.960 -0.023 0.000 0.215 272 G HA3 -0.236 3.710 3.960 -0.023 0.000 0.215 272 G C 1.821 176.736 174.900 0.025 0.000 1.201 272 G CA 1.246 46.368 45.100 0.037 0.000 0.784 272 G HN 0.635 nan 8.290 nan 0.000 0.545 273 A N 0.928 123.758 122.820 0.016 0.000 1.935 273 A HA -0.318 3.989 4.320 -0.023 0.000 0.224 273 A C 2.205 179.800 177.584 0.018 0.000 1.324 273 A CA 2.889 54.926 52.037 0.001 0.000 0.686 273 A CB -0.703 18.291 19.000 -0.010 0.000 0.837 273 A HN 0.481 nan 8.150 nan 0.000 0.481 274 E N -0.287 119.933 120.200 0.034 0.000 2.046 274 E HA -0.049 4.287 4.350 -0.023 0.000 0.190 274 E C 1.768 178.383 176.600 0.024 0.000 0.982 274 E CA 1.221 57.642 56.400 0.036 0.000 0.800 274 E CB -0.440 29.288 29.700 0.047 0.000 0.756 274 E HN 0.620 nan 8.360 nan 0.000 0.449 275 I N 0.197 120.780 120.570 0.022 0.000 2.236 275 I HA -0.422 3.734 4.170 -0.023 0.000 0.249 275 I C 2.188 178.319 176.117 0.023 0.000 1.102 275 I CA 1.147 62.458 61.300 0.019 0.000 1.365 275 I CB -0.267 37.745 38.000 0.019 0.000 1.051 275 I HN 0.304 nan 8.210 nan 0.000 0.420 276 C N 0.245 119.560 119.300 0.025 0.000 2.489 276 C HA -0.031 4.415 4.460 -0.023 0.000 0.279 276 C C 3.175 178.178 174.990 0.022 0.000 1.266 276 C CA 0.518 59.554 59.018 0.031 0.000 1.707 276 C CB -1.270 26.486 27.740 0.027 0.000 2.059 276 C HN 0.608 nan 8.230 nan 0.000 0.481 277 A N 1.053 123.879 122.820 0.010 0.000 1.896 277 A HA -0.272 4.034 4.320 -0.023 0.000 0.220 277 A C 2.184 179.763 177.584 -0.007 0.000 1.206 277 A CA 1.995 54.030 52.037 -0.003 0.000 0.647 277 A CB -0.589 18.415 19.000 0.007 0.000 0.828 277 A HN 0.547 nan 8.150 nan 0.000 0.455 278 R N -0.772 119.731 120.500 0.006 0.000 2.193 278 R HA -0.052 4.275 4.340 -0.023 0.000 0.229 278 R C 1.892 178.198 176.300 0.011 0.000 1.110 278 R CA 0.909 57.012 56.100 0.005 0.000 0.988 278 R CB -0.637 29.668 30.300 0.009 0.000 0.871 278 R HN 0.583 nan 8.270 nan 0.000 0.458 279 I N 0.112 120.699 120.570 0.028 0.000 2.260 279 I HA -0.155 4.001 4.170 -0.023 0.000 0.237 279 I C 2.413 178.587 176.117 0.095 0.000 1.075 279 I CA 0.604 61.942 61.300 0.063 0.000 1.376 279 I CB -0.886 37.163 38.000 0.082 0.000 1.107 279 I HN 0.094 nan 8.210 nan 0.000 0.420 280 M N 1.123 120.764 119.600 0.068 0.000 2.147 280 M HA -0.321 4.145 4.480 -0.023 0.000 0.253 280 M C 1.998 178.147 176.300 -0.251 0.000 1.075 280 M CA 2.159 57.361 55.300 -0.164 0.000 1.085 280 M CB -0.274 32.212 32.600 -0.190 0.000 1.305 280 M HN 0.182 nan 8.290 nan 0.000 0.409 281 E N -0.274 119.852 120.200 -0.124 0.000 2.274 281 E HA 0.017 4.353 4.350 -0.023 0.000 0.194 281 E C 1.117 177.697 176.600 -0.033 0.000 0.996 281 E CA 0.482 56.828 56.400 -0.090 0.000 0.840 281 E CB -0.106 29.562 29.700 -0.054 0.000 0.772 281 E HN 0.691 nan 8.360 nan 0.000 0.491 282 G N 0.961 109.765 108.800 0.006 0.000 2.568 282 G HA2 0.147 4.093 3.960 -0.023 0.000 0.293 282 G HA3 0.147 4.093 3.960 -0.023 0.000 0.293 282 G C -1.875 173.067 174.900 0.071 0.000 1.347 282 G CA -0.814 44.302 45.100 0.027 0.000 1.039 282 G HN -0.099 nan 8.290 nan 0.000 0.523 283 P HA 0.056 nan 4.420 nan 0.000 0.229 283 P C 1.372 178.766 177.300 0.156 0.000 1.160 283 P CA 1.128 64.290 63.100 0.104 0.000 0.777 283 P CB 0.250 31.985 31.700 0.059 0.000 0.814 284 A N -1.106 121.758 122.820 0.074 0.000 2.206 284 A HA -0.046 4.260 4.320 -0.023 0.000 0.211 284 A C 1.809 179.532 177.584 0.232 0.000 1.158 284 A CA 0.163 52.209 52.037 0.017 0.000 0.761 284 A CB -1.595 17.354 19.000 -0.084 0.000 0.801 284 A HN 0.112 nan 8.150 nan 0.000 0.473 285 F N 1.729 121.745 119.950 0.110 0.000 2.134 285 F HA -0.173 4.340 4.527 -0.023 0.000 0.299 285 F C 1.718 177.585 175.800 0.112 0.000 1.097 285 F CA 1.906 59.956 58.000 0.084 0.000 1.264 285 F CB -0.155 38.873 39.000 0.047 0.000 1.001 285 F HN 0.259 nan 8.300 nan 0.000 0.479 286 N N -0.400 118.385 118.700 0.142 0.000 2.571 286 N HA -0.120 4.606 4.740 -0.023 0.000 0.189 286 N C 0.932 176.351 175.510 -0.152 0.000 1.154 286 N CA 0.737 53.739 53.050 -0.079 0.000 0.907 286 N CB -0.307 38.172 38.487 -0.012 0.000 0.977 286 N HN 0.324 nan 8.380 nan 0.000 0.449 287 F N 0.044 119.905 119.950 -0.147 0.000 2.704 287 F HA 0.233 4.746 4.527 -0.023 0.000 0.304 287 F C 0.563 176.250 175.800 -0.188 0.000 1.094 287 F CA -0.479 57.445 58.000 -0.127 0.000 1.275 287 F CB 0.289 39.245 39.000 -0.072 0.000 1.073 287 F HN -0.111 nan 8.300 nan 0.000 0.586 288 L N 1.480 122.664 121.223 -0.065 0.000 2.407 288 L HA 0.111 4.437 4.340 -0.023 0.000 0.282 288 L C 0.788 177.481 176.870 -0.295 0.000 1.110 288 L CA 0.198 54.920 54.840 -0.196 0.000 0.863 288 L CB -0.230 41.711 42.059 -0.196 0.000 1.207 288 L HN -0.027 nan 8.230 nan 0.000 0.454 289 D N 3.363 123.524 120.400 -0.399 0.000 2.378 289 D HA 0.229 4.855 4.640 -0.023 0.000 0.227 289 D C 0.271 176.413 176.300 -0.264 0.000 1.012 289 D CA 0.785 54.583 54.000 -0.336 0.000 0.905 289 D CB 0.337 40.967 40.800 -0.284 0.000 0.895 289 D HN 0.563 nan 8.370 nan 0.000 0.532 290 A N 0.232 122.880 122.820 -0.285 0.000 2.594 290 A HA 0.485 4.791 4.320 -0.023 0.000 0.296 290 A C -2.751 174.782 177.584 -0.085 0.000 1.056 290 A CA -1.179 50.789 52.037 -0.114 0.000 0.693 290 A CB 0.981 19.997 19.000 0.026 0.000 1.278 290 A HN -0.197 nan 8.150 nan 0.000 0.408 291 P HA 0.399 nan 4.420 nan 0.000 0.268 291 P C 0.088 177.401 177.300 0.021 0.000 1.205 291 P CA 0.353 63.457 63.100 0.006 0.000 0.771 291 P CB 0.743 32.458 31.700 0.025 0.000 0.858 292 A N 2.815 125.657 122.820 0.035 0.000 2.425 292 A HA 0.493 4.799 4.320 -0.023 0.000 0.249 292 A C 0.322 177.931 177.584 0.043 0.000 1.084 292 A CA -0.261 51.802 52.037 0.043 0.000 0.781 292 A CB -0.063 18.966 19.000 0.048 0.000 1.019 292 A HN 0.490 nan 8.150 nan 0.000 0.490 293 V N 0.467 120.407 119.914 0.043 0.000 2.823 293 V HA 0.759 4.865 4.120 -0.023 0.000 0.312 293 V C -0.394 175.724 176.094 0.041 0.000 1.072 293 V CA -1.227 61.098 62.300 0.042 0.000 0.937 293 V CB 1.734 33.585 31.823 0.047 0.000 1.013 293 V HN 0.902 nan 8.190 nan 0.000 0.430 294 R N 2.056 122.579 120.500 0.037 0.000 2.312 294 R HA 0.769 5.096 4.340 -0.023 0.000 0.311 294 R C -1.246 175.080 176.300 0.043 0.000 1.004 294 R CA -0.675 55.447 56.100 0.037 0.000 0.902 294 R CB 2.048 32.365 30.300 0.028 0.000 1.073 294 R HN 0.646 nan 8.270 nan 0.000 0.457 295 V N 3.147 123.087 119.914 0.042 0.000 2.357 295 V HA 0.317 4.423 4.120 -0.023 0.000 0.284 295 V C 0.339 176.454 176.094 0.036 0.000 1.018 295 V CA -0.440 61.885 62.300 0.041 0.000 0.841 295 V CB 1.432 33.281 31.823 0.043 0.000 0.991 295 V HN 1.001 nan 8.190 nan 0.000 0.437 296 T N 1.894 116.470 114.554 0.037 0.000 2.883 296 T HA 0.779 5.115 4.350 -0.023 0.000 0.284 296 T C 0.493 175.214 174.700 0.036 0.000 1.041 296 T CA -0.157 61.968 62.100 0.042 0.000 1.007 296 T CB 1.705 70.608 68.868 0.060 0.000 1.220 296 T HN 0.782 nan 8.240 nan 0.000 0.552 297 G N -0.263 108.560 108.800 0.038 0.000 2.683 297 G HA2 0.512 4.458 3.960 -0.023 0.000 0.260 297 G HA3 0.512 4.458 3.960 -0.023 0.000 0.260 297 G C 0.103 175.065 174.900 0.103 0.000 1.238 297 G CA -0.419 44.712 45.100 0.050 0.000 0.934 297 G HN 1.135 nan 8.290 nan 0.000 0.534 298 A N -0.834 122.056 122.820 0.117 0.000 2.316 298 A HA 0.464 4.770 4.320 -0.023 0.000 0.284 298 A C 0.366 178.052 177.584 0.170 0.000 1.115 298 A CA -0.398 51.704 52.037 0.108 0.000 0.812 298 A CB 0.855 19.889 19.000 0.057 0.000 1.064 298 A HN 0.501 nan 8.150 nan 0.000 0.489 299 D N 0.909 121.346 120.400 0.062 0.000 2.841 299 D HA 0.268 4.895 4.640 -0.023 0.000 0.244 299 D C -0.126 176.086 176.300 -0.147 0.000 1.228 299 D CA 0.512 54.481 54.000 -0.051 0.000 0.872 299 D CB -0.722 40.043 40.800 -0.058 0.000 1.082 299 D HN 0.403 nan 8.370 nan 0.000 0.457 300 V N -2.003 117.863 119.914 -0.081 0.000 2.876 300 V HA 0.693 4.799 4.120 -0.023 0.000 0.312 300 V C -2.522 173.584 176.094 0.021 0.000 1.085 300 V CA -2.045 60.217 62.300 -0.063 0.000 0.945 300 V CB 1.868 33.700 31.823 0.016 0.000 1.017 300 V HN -0.141 nan 8.190 nan 0.000 0.428 301 P HA 0.245 nan 4.420 nan 0.000 0.272 301 P C -0.507 176.911 177.300 0.196 0.000 1.240 301 P CA -0.427 62.780 63.100 0.179 0.000 0.791 301 P CB 0.571 32.326 31.700 0.092 0.000 0.978 302 M N 3.149 122.885 119.600 0.226 0.000 2.227 302 M HA 0.232 4.698 4.480 -0.023 0.000 0.349 302 M C -2.212 174.172 176.300 0.139 0.000 1.443 302 M CA -1.951 53.447 55.300 0.163 0.000 1.110 302 M CB -0.140 32.540 32.600 0.134 0.000 1.773 302 M HN 0.179 nan 8.290 nan 0.000 0.463 303 P HA 0.062 nan 4.420 nan 0.000 0.277 303 P C -0.669 176.732 177.300 0.167 0.000 1.276 303 P CA 0.034 63.206 63.100 0.119 0.000 0.788 303 P CB 0.434 32.179 31.700 0.075 0.000 1.114 304 Y N 0.455 120.779 120.300 0.040 0.000 2.333 304 Y HA 0.419 4.954 4.550 -0.023 0.000 0.287 304 Y C 0.964 176.880 175.900 0.027 0.000 1.149 304 Y CA 0.559 58.681 58.100 0.036 0.000 1.193 304 Y CB -0.830 37.651 38.460 0.037 0.000 1.175 304 Y HN 0.403 nan 8.280 nan 0.000 0.518 305 A N 3.945 126.640 122.820 -0.208 0.000 2.589 305 A HA -0.122 4.184 4.320 -0.023 0.000 0.259 305 A C 1.641 179.091 177.584 -0.225 0.000 1.000 305 A CA 0.522 52.408 52.037 -0.250 0.000 0.847 305 A CB -0.259 18.704 19.000 -0.062 0.000 0.885 305 A HN 0.563 nan 8.150 nan 0.000 0.508 306 K N 2.386 122.626 120.400 -0.267 0.000 2.044 306 K HA -0.260 4.047 4.320 -0.023 0.000 0.224 306 K C 1.771 178.314 176.600 -0.095 0.000 1.056 306 K CA 2.443 58.633 56.287 -0.162 0.000 0.962 306 K CB -0.468 31.951 32.500 -0.134 0.000 0.730 306 K HN 0.872 nan 8.250 nan 0.000 0.453 307 I N 1.076 121.601 120.570 -0.075 0.000 2.113 307 I HA -0.366 3.790 4.170 -0.023 0.000 0.242 307 I C 2.258 178.349 176.117 -0.045 0.000 1.064 307 I CA 1.481 62.750 61.300 -0.051 0.000 1.320 307 I CB -0.125 37.852 38.000 -0.039 0.000 1.028 307 I HN 0.202 nan 8.210 nan 0.000 0.406 308 L N 0.296 121.495 121.223 -0.041 0.000 1.990 308 L HA -0.297 4.029 4.340 -0.023 0.000 0.213 308 L C 2.607 179.466 176.870 -0.019 0.000 1.072 308 L CA 2.117 56.944 54.840 -0.022 0.000 0.755 308 L CB -1.011 41.044 42.059 -0.006 0.000 0.889 308 L HN 0.395 nan 8.230 nan 0.000 0.432 309 E N 0.448 120.628 120.200 -0.033 0.000 2.070 309 E HA -0.275 4.061 4.350 -0.023 0.000 0.197 309 E C 1.693 178.279 176.600 -0.023 0.000 1.004 309 E CA 1.884 58.271 56.400 -0.022 0.000 0.805 309 E CB 0.041 29.715 29.700 -0.043 0.000 0.744 309 E HN 0.462 nan 8.360 nan 0.000 0.451 310 D N 0.435 120.812 120.400 -0.037 0.000 2.178 310 D HA -0.127 4.500 4.640 -0.023 0.000 0.201 310 D C 1.076 177.352 176.300 -0.040 0.000 0.980 310 D CA 0.701 54.676 54.000 -0.040 0.000 0.842 310 D CB -0.415 40.358 40.800 -0.046 0.000 0.948 310 D HN 0.188 nan 8.370 nan 0.000 0.472 311 N N 0.159 118.839 118.700 -0.034 0.000 2.413 311 N HA 0.050 4.776 4.740 -0.023 0.000 0.207 311 N C 0.134 175.634 175.510 -0.016 0.000 1.206 311 N CA 0.160 53.190 53.050 -0.032 0.000 0.832 311 N CB 0.579 39.046 38.487 -0.033 0.000 1.037 311 N HN -0.023 nan 8.380 nan 0.000 0.467 312 S N -0.258 115.438 115.700 -0.006 0.000 2.787 312 S HA 0.261 4.717 4.470 -0.023 0.000 0.255 312 S C 0.528 175.138 174.600 0.016 0.000 1.051 312 S CA -0.383 57.828 58.200 0.018 0.000 1.124 312 S CB 0.823 64.046 63.200 0.039 0.000 1.104 312 S HN 0.259 nan 8.310 nan 0.000 0.623 313 I N -0.844 119.722 120.570 -0.007 0.000 2.892 313 I HA 0.610 4.766 4.170 -0.023 0.000 0.306 313 I C -3.090 173.008 176.117 -0.030 0.000 1.078 313 I CA -3.132 58.160 61.300 -0.013 0.000 1.032 313 I CB 1.293 39.284 38.000 -0.015 0.000 1.229 313 I HN -0.322 nan 8.210 nan 0.000 0.435 314 P HA 0.114 nan 4.420 nan 0.000 0.270 314 P C -1.018 176.212 177.300 -0.116 0.000 1.242 314 P CA 0.014 63.089 63.100 -0.042 0.000 0.768 314 P CB 0.501 32.196 31.700 -0.009 0.000 0.820 315 Q N 1.910 121.635 119.800 -0.126 0.000 2.368 315 Q HA 0.093 4.419 4.340 -0.023 0.000 0.237 315 Q C 1.679 177.585 176.000 -0.156 0.000 0.987 315 Q CA -0.495 55.196 55.803 -0.186 0.000 0.896 315 Q CB 0.528 29.197 28.738 -0.115 0.000 1.241 315 Q HN 0.134 nan 8.270 nan 0.000 0.485 316 V N 1.680 121.488 119.914 -0.178 0.000 2.282 316 V HA -0.297 3.809 4.120 -0.023 0.000 0.249 316 V C 2.176 178.263 176.094 -0.012 0.000 1.057 316 V CA 1.794 64.059 62.300 -0.058 0.000 1.032 316 V CB -0.380 31.430 31.823 -0.021 0.000 0.645 316 V HN 0.655 nan 8.190 nan 0.000 0.447 317 K N 0.046 120.435 120.400 -0.019 0.000 2.089 317 K HA -0.232 4.074 4.320 -0.023 0.000 0.210 317 K C 1.859 178.488 176.600 0.049 0.000 1.048 317 K CA 2.011 58.307 56.287 0.014 0.000 0.926 317 K CB -0.785 31.706 32.500 -0.015 0.000 0.714 317 K HN 0.548 nan 8.250 nan 0.000 0.448 318 D N 0.129 120.536 120.400 0.011 0.000 2.123 318 D HA -0.068 4.558 4.640 -0.023 0.000 0.200 318 D C 2.147 178.509 176.300 0.102 0.000 0.976 318 D CA 0.722 54.742 54.000 0.032 0.000 0.831 318 D CB -0.184 40.605 40.800 -0.017 0.000 0.974 318 D HN 0.196 nan 8.370 nan 0.000 0.469 319 I N 0.876 121.484 120.570 0.063 0.000 2.113 319 I HA -0.251 3.905 4.170 -0.023 0.000 0.238 319 I C 2.469 178.632 176.117 0.076 0.000 1.070 319 I CA 0.795 62.133 61.300 0.063 0.000 1.332 319 I CB -0.279 37.745 38.000 0.039 0.000 1.044 319 I HN -0.102 nan 8.210 nan 0.000 0.402 320 I N 0.180 120.792 120.570 0.070 0.000 2.113 320 I HA -0.392 3.764 4.170 -0.023 0.000 0.242 320 I C 2.498 178.661 176.117 0.076 0.000 1.057 320 I CA 1.981 63.316 61.300 0.058 0.000 1.314 320 I CB -0.455 37.578 38.000 0.055 0.000 1.022 320 I HN 0.174 nan 8.210 nan 0.000 0.408 321 F N 1.272 121.217 119.950 -0.008 0.000 2.126 321 F HA -0.300 4.213 4.527 -0.023 0.000 0.299 321 F C 2.403 178.203 175.800 -0.000 0.000 1.096 321 F CA 1.584 59.581 58.000 -0.005 0.000 1.255 321 F CB -0.411 38.584 39.000 -0.007 0.000 0.997 321 F HN 0.048 nan 8.300 nan 0.000 0.479 322 A N 0.832 123.752 122.820 0.166 0.000 1.865 322 A HA -0.190 4.116 4.320 -0.023 0.000 0.217 322 A C 2.259 179.817 177.584 -0.043 0.000 1.191 322 A CA 2.123 54.201 52.037 0.068 0.000 0.623 322 A CB -1.335 17.733 19.000 0.113 0.000 0.826 322 A HN 0.482 nan 8.150 nan 0.000 0.444 323 I N -0.327 120.231 120.570 -0.020 0.000 2.151 323 I HA -0.338 3.818 4.170 -0.023 0.000 0.243 323 I C 2.533 178.597 176.117 -0.088 0.000 1.080 323 I CA 1.857 63.136 61.300 -0.035 0.000 1.339 323 I CB -0.242 37.748 38.000 -0.018 0.000 1.039 323 I HN 0.306 nan 8.210 nan 0.000 0.409 324 K N 0.358 120.674 120.400 -0.140 0.000 2.097 324 K HA -0.169 4.137 4.320 -0.023 0.000 0.206 324 K C 2.166 178.629 176.600 -0.228 0.000 1.049 324 K CA 1.025 57.202 56.287 -0.184 0.000 0.933 324 K CB -0.087 32.286 32.500 -0.212 0.000 0.717 324 K HN 0.236 nan 8.250 nan 0.000 0.442 325 K N 0.245 120.450 120.400 -0.324 0.000 2.057 325 K HA -0.082 4.224 4.320 -0.023 0.000 0.207 325 K C 2.128 178.665 176.600 -0.106 0.000 1.049 325 K CA 1.493 57.631 56.287 -0.248 0.000 0.931 325 K CB -0.221 32.116 32.500 -0.271 0.000 0.714 325 K HN 0.181 nan 8.250 nan 0.000 0.440 326 T N 1.895 116.411 114.554 -0.064 0.000 2.770 326 T HA -0.019 4.317 4.350 -0.023 0.000 0.263 326 T C 1.817 176.534 174.700 0.028 0.000 1.039 326 T CA 0.744 62.855 62.100 0.019 0.000 1.142 326 T CB -0.078 68.827 68.868 0.062 0.000 0.868 326 T HN 0.104 nan 8.240 nan 0.000 0.435 327 L N 1.973 123.159 121.223 -0.061 0.000 2.650 327 L HA 0.141 4.467 4.340 -0.023 0.000 0.235 327 L C 1.442 178.260 176.870 -0.087 0.000 1.149 327 L CA -0.006 54.746 54.840 -0.147 0.000 0.887 327 L CB -0.807 41.158 42.059 -0.157 0.000 1.021 327 L HN 0.449 nan 8.230 nan 0.000 0.441 328 N N 1.454 120.119 118.700 -0.058 0.000 2.604 328 N HA -0.255 4.472 4.740 -0.023 0.000 0.246 328 N C 0.458 175.932 175.510 -0.059 0.000 1.190 328 N CA 0.705 53.722 53.050 -0.055 0.000 0.738 328 N CB -0.560 37.910 38.487 -0.027 0.000 1.125 328 N HN 0.572 nan 8.380 nan 0.000 0.561 329 I N 0.000 120.530 120.570 -0.067 0.000 2.984 329 I HA 0.000 4.156 4.170 -0.023 0.000 0.288 329 I CA 0.000 61.267 61.300 -0.055 0.000 1.566 329 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494