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_H 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 0.000 176.905 176.870 0.058 0.000 1.165 1 L CA 0.000 54.863 54.840 0.039 0.000 0.813 1 L CB 0.000 42.068 42.059 0.015 0.000 0.961 2 Q N 0.933 120.746 119.800 0.021 0.000 2.306 2 Q HA 0.673 5.013 4.340 -0.000 0.000 0.241 2 Q C -0.725 175.234 176.000 -0.069 0.000 0.948 2 Q CA -0.604 55.207 55.803 0.014 0.000 0.886 2 Q CB 2.872 31.600 28.738 -0.015 0.000 1.227 2 Q HN 0.594 nan 8.270 nan 0.000 0.457 3 V N 0.236 120.071 119.914 -0.133 0.000 2.777 3 V HA 0.383 4.503 4.120 -0.000 0.000 0.306 3 V C -0.279 175.694 176.094 -0.202 0.000 1.112 3 V CA -0.508 61.613 62.300 -0.298 0.000 0.917 3 V CB 1.904 33.274 31.823 -0.756 0.000 1.018 3 V HN 0.959 nan 8.190 nan 0.000 0.426 4 T N 3.158 117.629 114.554 -0.139 0.000 2.860 4 T HA 0.306 4.656 4.350 -0.000 0.000 0.299 4 T C 1.279 175.978 174.700 -0.000 0.000 1.045 4 T CA 0.490 62.559 62.100 -0.051 0.000 1.071 4 T CB 1.399 70.244 68.868 -0.039 0.000 0.985 4 T HN 0.903 nan 8.240 nan 0.000 0.537 5 V N 2.372 122.353 119.914 0.112 0.000 2.250 5 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 5 V C 3.016 179.181 176.094 0.118 0.000 1.060 5 V CA 2.632 65.026 62.300 0.157 0.000 1.030 5 V CB -1.078 30.878 31.823 0.221 0.000 0.643 5 V HN 1.023 nan 8.190 nan 0.000 0.445 6 R N 0.046 120.608 120.500 0.103 0.000 2.091 6 R HA -0.230 4.110 4.340 -0.000 0.000 0.238 6 R C 1.888 178.161 176.300 -0.044 0.000 1.136 6 R CA 2.421 58.506 56.100 -0.025 0.000 0.959 6 R CB -0.493 29.762 30.300 -0.076 0.000 0.856 6 R HN 0.543 nan 8.270 nan 0.000 0.437 7 D N 0.409 120.778 120.400 -0.052 0.000 2.149 7 D HA -0.048 4.592 4.640 -0.000 0.000 0.201 7 D C 1.786 178.037 176.300 -0.081 0.000 0.972 7 D CA 1.450 55.401 54.000 -0.082 0.000 0.835 7 D CB -0.240 40.485 40.800 -0.125 0.000 0.966 7 D HN 0.404 nan 8.370 nan 0.000 0.476 8 A N 0.690 123.456 122.820 -0.090 0.000 1.972 8 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 8 A C 2.267 179.912 177.584 0.102 0.000 1.169 8 A CA 0.841 52.888 52.037 0.017 0.000 0.635 8 A CB -0.618 18.458 19.000 0.127 0.000 0.810 8 A HN 0.196 nan 8.150 nan 0.000 0.446 9 I N -0.400 120.215 120.570 0.074 0.000 2.163 9 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 9 I C 2.542 178.685 176.117 0.045 0.000 1.081 9 I CA 1.428 62.771 61.300 0.072 0.000 1.353 9 I CB -0.738 37.299 38.000 0.060 0.000 1.054 9 I HN 0.479 nan 8.210 nan 0.000 0.407 10 N N 1.298 120.007 118.700 0.015 0.000 2.021 10 N HA -0.318 4.422 4.740 -0.000 0.000 0.198 10 N C 1.972 177.508 175.510 0.043 0.000 1.041 10 N CA 2.128 55.188 53.050 0.017 0.000 0.862 10 N CB -0.219 38.266 38.487 -0.002 0.000 1.048 10 N HN 0.415 nan 8.380 nan 0.000 0.427 11 Q N 0.033 119.860 119.800 0.045 0.000 2.181 11 Q HA -0.114 4.226 4.340 -0.000 0.000 0.205 11 Q C 1.859 177.916 176.000 0.094 0.000 0.980 11 Q CA 1.687 57.533 55.803 0.071 0.000 0.862 11 Q CB -0.371 28.410 28.738 0.073 0.000 0.905 11 Q HN 0.472 nan 8.270 nan 0.000 0.429 12 G N 1.241 110.099 108.800 0.097 0.000 2.604 12 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.216 12 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.216 12 G C 1.404 176.333 174.900 0.049 0.000 1.265 12 G CA 1.292 46.445 45.100 0.089 0.000 0.804 12 G HN 0.357 nan 8.290 nan 0.000 0.579 13 M N 0.458 120.074 119.600 0.026 0.000 2.103 13 M HA -0.153 4.327 4.480 -0.000 0.000 0.255 13 M C 2.145 178.438 176.300 -0.011 0.000 1.074 13 M CA 1.959 57.253 55.300 -0.010 0.000 1.090 13 M CB -0.946 31.644 32.600 -0.017 0.000 1.325 13 M HN 0.203 nan 8.290 nan 0.000 0.403 14 D N 0.869 121.297 120.400 0.046 0.000 2.137 14 D HA -0.201 4.439 4.640 -0.000 0.000 0.189 14 D C 1.746 178.097 176.300 0.085 0.000 0.998 14 D CA 1.961 56.026 54.000 0.108 0.000 0.839 14 D CB -0.191 40.688 40.800 0.132 0.000 0.962 14 D HN 0.496 nan 8.370 nan 0.000 0.446 15 E N -0.249 119.996 120.200 0.074 0.000 2.110 15 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 15 E C 2.088 178.707 176.600 0.031 0.000 0.988 15 E CA 0.788 57.229 56.400 0.068 0.000 0.804 15 E CB 0.021 29.765 29.700 0.074 0.000 0.745 15 E HN 0.373 nan 8.360 nan 0.000 0.458 16 E N 0.389 120.588 120.200 -0.002 0.000 2.216 16 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 16 E C 2.151 178.710 176.600 -0.069 0.000 0.988 16 E CA 0.473 56.855 56.400 -0.031 0.000 0.834 16 E CB 0.059 29.735 29.700 -0.041 0.000 0.772 16 E HN 0.311 nan 8.360 nan 0.000 0.479 17 L N 0.509 121.650 121.223 -0.136 0.000 2.072 17 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 17 L C 2.536 179.318 176.870 -0.146 0.000 1.079 17 L CA 0.997 55.668 54.840 -0.283 0.000 0.752 17 L CB -0.228 41.392 42.059 -0.730 0.000 0.906 17 L HN 0.032 nan 8.230 nan 0.000 0.436 18 E N 0.623 120.833 120.200 0.017 0.000 2.033 18 E HA -0.304 4.046 4.350 -0.000 0.000 0.199 18 E C 2.309 178.949 176.600 0.067 0.000 1.011 18 E CA 1.647 58.134 56.400 0.145 0.000 0.815 18 E CB -0.129 29.658 29.700 0.145 0.000 0.755 18 E HN 0.174 nan 8.360 nan 0.000 0.451 19 R N -0.164 120.357 120.500 0.034 0.000 2.159 19 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 19 R C -0.253 176.055 176.300 0.014 0.000 1.131 19 R CA 1.628 57.742 56.100 0.024 0.000 0.982 19 R CB 0.073 30.382 30.300 0.014 0.000 0.868 19 R HN 0.110 nan 8.270 nan 0.000 0.453 20 D N -0.143 120.258 120.400 0.001 0.000 2.337 20 D HA -0.012 4.628 4.640 -0.000 0.000 0.238 20 D C 0.166 176.466 176.300 0.001 0.000 1.331 20 D CA -0.291 53.709 54.000 0.000 0.000 0.967 20 D CB 0.799 41.596 40.800 -0.006 0.000 1.382 20 D HN 0.293 nan 8.370 nan 0.000 0.549 21 E N 1.576 121.785 120.200 0.015 0.000 2.396 21 E HA -0.333 4.017 4.350 -0.000 0.000 0.209 21 E C 0.888 177.506 176.600 0.030 0.000 1.056 21 E CA 1.067 57.480 56.400 0.021 0.000 0.851 21 E CB -0.008 29.706 29.700 0.024 0.000 0.754 21 E HN 0.387 nan 8.360 nan 0.000 0.504 22 K N 0.729 121.149 120.400 0.033 0.000 2.228 22 K HA 0.046 4.366 4.320 -0.000 0.000 0.202 22 K C 0.503 177.177 176.600 0.123 0.000 1.051 22 K CA 0.551 56.875 56.287 0.063 0.000 0.960 22 K CB 0.340 32.863 32.500 0.039 0.000 0.743 22 K HN -0.040 nan 8.250 nan 0.000 0.458 23 V N 2.472 122.423 119.914 0.061 0.000 2.775 23 V HA 0.193 4.312 4.120 -0.000 0.000 0.299 23 V C -0.169 176.003 176.094 0.130 0.000 1.062 23 V CA -0.108 62.205 62.300 0.023 0.000 1.063 23 V CB 0.086 31.869 31.823 -0.065 0.000 0.994 23 V HN 0.195 nan 8.190 nan 0.000 0.483 24 F N 3.249 123.136 119.950 -0.106 0.000 2.741 24 F HA 0.827 5.354 4.527 0.000 0.000 0.313 24 F C -1.630 174.111 175.800 -0.098 0.000 1.153 24 F CA -1.515 56.423 58.000 -0.104 0.000 0.931 24 F CB 1.569 40.528 39.000 -0.069 0.000 1.335 24 F HN 0.438 nan 8.300 nan 0.000 0.460 25 L N 3.659 124.903 121.223 0.035 0.000 2.362 25 L HA 0.889 5.229 4.340 -0.000 0.000 0.271 25 L C -1.522 175.350 176.870 0.004 0.000 1.002 25 L CA -1.165 53.611 54.840 -0.107 0.000 0.818 25 L CB 1.945 43.968 42.059 -0.058 0.000 1.298 25 L HN 0.976 nan 8.230 nan 0.000 0.420 26 L N 2.099 123.251 121.223 -0.119 0.000 2.434 26 L HA 1.127 5.466 4.340 -0.000 0.000 0.260 26 L C -0.550 176.138 176.870 -0.304 0.000 0.983 26 L CA -0.063 54.702 54.840 -0.124 0.000 0.820 26 L CB 1.996 44.038 42.059 -0.028 0.000 1.361 26 L HN 0.882 nan 8.230 nan 0.000 0.410 27 G N 1.580 110.140 108.800 -0.400 0.000 2.341 27 G HA2 0.279 4.239 3.960 -0.000 0.000 0.299 27 G HA3 0.279 4.239 3.960 -0.000 0.000 0.299 27 G C -1.945 172.674 174.900 -0.469 0.000 1.274 27 G CA -0.798 43.939 45.100 -0.604 0.000 0.853 27 G HN 0.756 nan 8.290 nan 0.000 0.493 28 E N 0.751 120.734 120.200 -0.361 0.000 2.259 28 E HA 0.484 4.834 4.350 -0.000 0.000 0.281 28 E C -0.285 176.206 176.600 -0.182 0.000 1.027 28 E CA -0.342 55.917 56.400 -0.234 0.000 0.838 28 E CB 1.433 31.041 29.700 -0.153 0.000 1.066 28 E HN 0.433 nan 8.360 nan 0.000 0.401 29 E N 0.465 120.550 120.200 -0.191 0.000 4.071 29 E HA -0.219 4.131 4.350 -0.000 0.000 0.355 29 E C 1.074 177.639 176.600 -0.057 0.000 0.653 29 E CA 0.828 57.134 56.400 -0.156 0.000 1.298 29 E CB -1.557 27.994 29.700 -0.247 0.000 1.712 29 E HN 0.446 nan 8.360 nan 0.000 0.416 30 V N 0.074 119.932 119.914 -0.093 0.000 2.407 30 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 30 V C 2.086 178.164 176.094 -0.027 0.000 1.055 30 V CA 2.684 64.953 62.300 -0.052 0.000 1.049 30 V CB -0.264 31.507 31.823 -0.087 0.000 0.662 30 V HN 0.517 nan 8.190 nan 0.000 0.455 31 A N -1.641 121.121 122.820 -0.098 0.000 2.070 31 A HA -0.033 4.287 4.320 -0.000 0.000 0.221 31 A C 2.025 179.484 177.584 -0.209 0.000 1.603 31 A CA 0.947 52.904 52.037 -0.133 0.000 0.639 31 A CB -0.555 18.214 19.000 -0.385 0.000 1.235 31 A HN 0.460 nan 8.150 nan 0.000 0.518 32 Q N -1.641 117.851 119.800 -0.515 0.000 2.084 32 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 32 Q C 1.619 177.555 176.000 -0.107 0.000 0.978 32 Q CA 1.848 57.373 55.803 -0.463 0.000 0.844 32 Q CB -0.222 28.149 28.738 -0.612 0.000 0.898 32 Q HN 0.782 nan 8.270 nan 0.000 0.426 33 Y N 0.836 121.026 120.300 -0.184 0.000 2.462 33 Y HA -0.041 4.509 4.550 -0.000 0.000 0.293 33 Y C -0.338 175.518 175.900 -0.074 0.000 1.195 33 Y CA 0.039 58.072 58.100 -0.113 0.000 1.276 33 Y CB 0.239 38.629 38.460 -0.117 0.000 1.082 33 Y HN 0.119 nan 8.280 nan 0.000 0.514 34 D N 0.461 120.889 120.400 0.046 0.000 3.079 34 D HA -0.170 4.470 4.640 -0.000 0.000 0.214 34 D C 0.567 176.902 176.300 0.059 0.000 1.145 34 D CA 1.696 55.718 54.000 0.036 0.000 0.958 34 D CB -1.359 39.427 40.800 -0.025 0.000 1.117 34 D HN 0.800 nan 8.370 nan 0.000 0.416 35 G N -1.143 107.726 108.800 0.115 0.000 2.719 35 G HA2 0.177 4.137 3.960 -0.000 0.000 0.686 35 G HA3 0.177 4.137 3.960 -0.000 0.000 0.686 35 G C 0.910 175.888 174.900 0.129 0.000 1.201 35 G CA 0.192 45.345 45.100 0.089 0.000 0.768 35 G HN 0.771 nan 8.290 nan 0.000 0.629 36 A N 0.778 123.611 122.820 0.021 0.000 1.969 36 A HA 0.225 4.545 4.320 -0.000 0.000 0.218 36 A C 1.524 178.867 177.584 -0.401 0.000 1.169 36 A CA 2.326 54.259 52.037 -0.173 0.000 0.635 36 A CB -0.143 18.639 19.000 -0.363 0.000 0.810 36 A HN 1.194 nan 8.150 nan 0.000 0.445 37 Y N -1.169 119.207 120.300 0.127 0.000 2.660 37 Y HA 0.257 4.807 4.550 -0.000 0.000 0.254 37 Y C 0.544 176.425 175.900 -0.032 0.000 1.176 37 Y CA -0.613 57.541 58.100 0.090 0.000 1.195 37 Y CB 0.569 39.130 38.460 0.169 0.000 1.190 37 Y HN 0.186 nan 8.280 nan 0.000 0.535 38 K N -1.298 119.133 120.400 0.053 0.000 3.274 38 K HA -0.211 4.109 4.320 -0.000 0.000 0.300 38 K C 1.119 177.693 176.600 -0.043 0.000 1.230 38 K CA 0.771 57.057 56.287 -0.001 0.000 0.884 38 K CB -2.000 30.493 32.500 -0.011 0.000 1.242 38 K HN 0.306 nan 8.250 nan 0.000 0.467 39 V N 0.899 120.760 119.914 -0.088 0.000 2.594 39 V HA -0.172 3.947 4.120 -0.000 0.000 0.253 39 V C 1.509 177.570 176.094 -0.054 0.000 1.069 39 V CA 2.347 64.557 62.300 -0.151 0.000 1.082 39 V CB -0.196 31.466 31.823 -0.269 0.000 0.680 39 V HN 0.539 nan 8.190 nan 0.000 0.469 40 S N -0.075 115.619 115.700 -0.010 0.000 2.484 40 S HA 0.299 4.769 4.470 -0.000 0.000 0.242 40 S C 0.322 174.951 174.600 0.049 0.000 1.158 40 S CA -0.582 57.633 58.200 0.025 0.000 1.162 40 S CB -0.154 63.066 63.200 0.034 0.000 0.850 40 S HN 0.557 nan 8.310 nan 0.000 0.477 41 R N 0.959 121.476 120.500 0.027 0.000 2.543 41 R HA 0.440 4.780 4.340 -0.000 0.000 0.277 41 R C 1.256 177.589 176.300 0.055 0.000 1.074 41 R CA 1.155 57.274 56.100 0.032 0.000 1.076 41 R CB -0.170 30.131 30.300 0.002 0.000 0.993 41 R HN 0.606 nan 8.270 nan 0.000 0.459 42 G N 2.833 111.676 108.800 0.071 0.000 2.196 42 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.268 42 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.268 42 G C 0.383 175.342 174.900 0.098 0.000 0.975 42 G CA 0.478 45.618 45.100 0.068 0.000 0.648 42 G HN 0.533 nan 8.290 nan 0.000 0.538 43 L N -1.250 120.065 121.223 0.153 0.000 2.049 43 L HA 0.271 4.611 4.340 -0.000 0.000 0.203 43 L C 2.446 179.488 176.870 0.286 0.000 1.074 43 L CA 2.351 57.327 54.840 0.225 0.000 0.749 43 L CB -0.838 41.343 42.059 0.203 0.000 0.907 43 L HN 0.475 nan 8.230 nan 0.000 0.439 44 W N 1.001 122.350 121.300 0.082 0.000 2.318 44 W HA -0.273 4.387 4.660 -0.000 0.000 0.313 44 W C 2.643 179.187 176.519 0.042 0.000 1.221 44 W CA 2.301 59.688 57.345 0.069 0.000 1.266 44 W CB -0.285 29.197 29.460 0.037 0.000 1.150 44 W HN 0.083 nan 8.180 nan 0.000 0.496 45 K N 0.733 121.135 120.400 0.003 0.000 2.147 45 K HA -0.231 4.089 4.320 -0.000 0.000 0.205 45 K C 2.097 178.538 176.600 -0.265 0.000 1.049 45 K CA 1.648 57.798 56.287 -0.229 0.000 0.936 45 K CB -0.354 32.122 32.500 -0.040 0.000 0.722 45 K HN 0.201 nan 8.250 nan 0.000 0.446 46 K N -0.666 119.619 120.400 -0.193 0.000 2.005 46 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 46 K C 1.406 177.723 176.600 -0.472 0.000 1.044 46 K CA 1.306 57.367 56.287 -0.376 0.000 0.942 46 K CB 0.020 32.238 32.500 -0.470 0.000 0.727 46 K HN 0.132 nan 8.250 nan 0.000 0.439 47 Y N -0.109 120.136 120.300 -0.091 0.000 2.444 47 Y HA 0.259 4.809 4.550 -0.000 0.000 0.249 47 Y C 0.879 176.720 175.900 -0.100 0.000 1.134 47 Y CA 0.083 58.143 58.100 -0.066 0.000 1.261 47 Y CB 0.864 39.325 38.460 0.002 0.000 1.143 47 Y HN 0.334 nan 8.280 nan 0.000 0.523 48 G N 0.781 109.514 108.800 -0.112 0.000 2.804 48 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.230 48 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.230 48 G C 0.230 175.202 174.900 0.120 0.000 1.386 48 G CA 0.045 44.994 45.100 -0.252 0.000 0.875 48 G HN 0.242 nan 8.290 nan 0.000 0.557 49 D N -0.101 120.422 120.400 0.205 0.000 2.182 49 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 49 D C 2.187 178.577 176.300 0.149 0.000 0.986 49 D CA 1.500 55.692 54.000 0.319 0.000 0.847 49 D CB -0.049 40.905 40.800 0.257 0.000 0.942 49 D HN 0.553 nan 8.370 nan 0.000 0.467 50 K N 0.331 120.776 120.400 0.075 0.000 2.148 50 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 50 K C 1.645 178.236 176.600 -0.014 0.000 1.050 50 K CA 0.811 57.097 56.287 -0.002 0.000 0.942 50 K CB 0.338 32.828 32.500 -0.017 0.000 0.724 50 K HN -0.063 nan 8.250 nan 0.000 0.446 51 R N -0.255 120.296 120.500 0.086 0.000 2.279 51 R HA 0.235 4.574 4.340 -0.000 0.000 0.195 51 R C 0.252 176.666 176.300 0.189 0.000 0.905 51 R CA 0.192 56.359 56.100 0.113 0.000 1.044 51 R CB 0.842 31.217 30.300 0.124 0.000 1.056 51 R HN 0.108 nan 8.270 nan 0.000 0.535 52 I N 2.110 122.814 120.570 0.222 0.000 2.468 52 I HA 0.404 4.574 4.170 -0.000 0.000 0.285 52 I C -0.549 175.675 176.117 0.179 0.000 1.039 52 I CA -0.804 60.627 61.300 0.218 0.000 1.074 52 I CB 1.748 39.926 38.000 0.298 0.000 1.228 52 I HN -0.148 nan 8.210 nan 0.000 0.436 53 I N 4.713 125.338 120.570 0.092 0.000 2.389 53 I HA 0.280 4.450 4.170 -0.000 0.000 0.288 53 I C -0.072 175.991 176.117 -0.091 0.000 0.999 53 I CA -0.552 60.755 61.300 0.012 0.000 1.129 53 I CB 1.652 39.669 38.000 0.029 0.000 1.288 53 I HN 0.359 nan 8.210 nan 0.000 0.444 54 D N 5.061 125.374 120.400 -0.145 0.000 2.383 54 D HA 0.204 4.844 4.640 -0.000 0.000 0.252 54 D C 0.249 176.444 176.300 -0.175 0.000 1.166 54 D CA 0.389 54.275 54.000 -0.190 0.000 0.879 54 D CB 1.435 42.106 40.800 -0.216 0.000 1.164 54 D HN 0.599 nan 8.370 nan 0.000 0.462 55 T N -0.467 113.946 114.554 -0.235 0.000 2.924 55 T HA 0.639 4.989 4.350 -0.000 0.000 0.291 55 T C -2.534 172.081 174.700 -0.142 0.000 1.045 55 T CA -1.750 60.230 62.100 -0.200 0.000 1.015 55 T CB 2.271 70.921 68.868 -0.363 0.000 1.103 55 T HN 0.014 nan 8.240 nan 0.000 0.496 56 P HA 0.328 nan 4.420 nan 0.000 0.282 56 P C 0.016 177.348 177.300 0.053 0.000 1.286 56 P CA -0.590 62.506 63.100 -0.007 0.000 0.777 56 P CB 0.473 32.185 31.700 0.020 0.000 1.184 57 I N 0.199 120.799 120.570 0.049 0.000 2.293 57 I HA 0.050 4.220 4.170 -0.000 0.000 0.280 57 I C 0.088 176.278 176.117 0.122 0.000 1.075 57 I CA 0.545 61.891 61.300 0.078 0.000 1.702 57 I CB -0.831 37.164 38.000 -0.008 0.000 1.477 57 I HN 0.040 nan 8.210 nan 0.000 0.733 58 S N 1.916 117.765 115.700 0.248 0.000 2.130 58 S HA 0.224 4.694 4.470 -0.000 0.000 0.165 58 S C 0.734 175.358 174.600 0.039 0.000 1.677 58 S CA -0.588 57.707 58.200 0.159 0.000 1.227 58 S CB 0.850 64.146 63.200 0.160 0.000 1.115 58 S HN 0.366 nan 8.310 nan 0.000 0.452 59 E N 1.884 122.020 120.200 -0.108 0.000 2.012 59 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 59 E C 1.962 178.306 176.600 -0.426 0.000 1.007 59 E CA 1.321 57.447 56.400 -0.457 0.000 0.816 59 E CB -0.225 29.408 29.700 -0.111 0.000 0.762 59 E HN 0.568 nan 8.360 nan 0.000 0.451 60 M N 0.427 119.925 119.600 -0.169 0.000 2.103 60 M HA -0.170 4.310 4.480 -0.000 0.000 0.255 60 M C 1.929 178.171 176.300 -0.097 0.000 1.074 60 M CA 2.385 57.626 55.300 -0.098 0.000 1.090 60 M CB -1.009 31.567 32.600 -0.040 0.000 1.325 60 M HN 0.179 nan 8.290 nan 0.000 0.403 61 G N -0.255 108.500 108.800 -0.075 0.000 2.604 61 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 61 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 61 G C 1.222 176.142 174.900 0.033 0.000 1.265 61 G CA 1.234 46.338 45.100 0.007 0.000 0.804 61 G HN 0.693 nan 8.290 nan 0.000 0.579 62 F N 1.868 121.864 119.950 0.076 0.000 2.293 62 F HA 0.316 4.843 4.527 -0.000 0.000 0.300 62 F C 2.633 178.482 175.800 0.081 0.000 1.086 62 F CA 0.466 58.504 58.000 0.063 0.000 1.375 62 F CB -1.004 38.015 39.000 0.032 0.000 1.045 62 F HN 0.277 nan 8.300 nan 0.000 0.516 63 A N 1.714 124.343 122.820 -0.318 0.000 1.881 63 A HA -0.154 4.165 4.320 -0.000 0.000 0.219 63 A C 2.564 180.245 177.584 0.161 0.000 1.215 63 A CA 2.616 54.668 52.037 0.025 0.000 0.648 63 A CB -1.779 17.240 19.000 0.031 0.000 0.832 63 A HN 0.565 nan 8.150 nan 0.000 0.455 64 G N -0.939 107.919 108.800 0.097 0.000 2.394 64 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.215 64 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.215 64 G C 1.565 176.540 174.900 0.125 0.000 1.165 64 G CA 0.896 46.063 45.100 0.112 0.000 0.784 64 G HN 0.461 nan 8.290 nan 0.000 0.535 65 I N 1.350 122.003 120.570 0.138 0.000 2.151 65 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 65 I C 3.276 179.490 176.117 0.161 0.000 1.080 65 I CA 1.229 62.617 61.300 0.148 0.000 1.339 65 I CB -0.086 38.016 38.000 0.170 0.000 1.039 65 I HN 0.256 nan 8.210 nan 0.000 0.409 66 A N 0.084 123.010 122.820 0.177 0.000 1.877 66 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 66 A C 2.341 179.966 177.584 0.069 0.000 1.186 66 A CA 1.991 54.097 52.037 0.115 0.000 0.620 66 A CB -1.105 17.922 19.000 0.046 0.000 0.822 66 A HN 0.270 nan 8.150 nan 0.000 0.443 67 V N 0.117 120.096 119.914 0.108 0.000 2.380 67 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 67 V C 2.710 178.857 176.094 0.088 0.000 1.063 67 V CA 2.047 64.409 62.300 0.104 0.000 1.055 67 V CB -1.654 30.271 31.823 0.170 0.000 0.657 67 V HN 0.629 nan 8.190 nan 0.000 0.455 68 G N -0.504 108.355 108.800 0.098 0.000 2.414 68 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.215 68 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.215 68 G C 1.815 176.767 174.900 0.088 0.000 1.188 68 G CA 1.018 46.171 45.100 0.088 0.000 0.783 68 G HN 0.613 nan 8.290 nan 0.000 0.537 69 A N 1.457 124.347 122.820 0.116 0.000 1.896 69 A HA -0.030 4.290 4.320 -0.000 0.000 0.220 69 A C 2.839 180.489 177.584 0.109 0.000 1.206 69 A CA 3.064 55.189 52.037 0.146 0.000 0.647 69 A CB -1.098 18.079 19.000 0.295 0.000 0.828 69 A HN 1.023 nan 8.150 nan 0.000 0.455 70 A N -1.041 121.821 122.820 0.069 0.000 1.908 70 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 70 A C 2.271 179.879 177.584 0.039 0.000 1.181 70 A CA 1.978 54.029 52.037 0.023 0.000 0.627 70 A CB -0.545 18.437 19.000 -0.030 0.000 0.818 70 A HN 0.556 nan 8.150 nan 0.000 0.445 71 M N -0.686 118.947 119.600 0.055 0.000 2.159 71 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 71 M C 1.867 178.200 176.300 0.054 0.000 1.063 71 M CA 1.441 56.776 55.300 0.059 0.000 1.110 71 M CB -0.553 32.086 32.600 0.066 0.000 1.374 71 M HN 0.440 nan 8.290 nan 0.000 0.411 72 A N 0.256 123.109 122.820 0.054 0.000 2.648 72 A HA 0.455 4.775 4.320 -0.000 0.000 0.269 72 A C 1.299 178.910 177.584 0.045 0.000 1.392 72 A CA 0.465 52.531 52.037 0.047 0.000 1.019 72 A CB -1.259 17.768 19.000 0.045 0.000 1.009 72 A HN 0.709 nan 8.150 nan 0.000 0.565 73 G N -1.410 107.415 108.800 0.042 0.000 2.160 73 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.251 73 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.251 73 G C -0.149 174.777 174.900 0.043 0.000 1.008 73 G CA 0.541 45.662 45.100 0.035 0.000 0.724 73 G HN 0.424 nan 8.290 nan 0.000 0.514 74 L N -1.130 120.133 121.223 0.066 0.000 2.298 74 L HA 0.787 5.127 4.340 -0.000 0.000 0.268 74 L C 1.034 177.939 176.870 0.059 0.000 1.010 74 L CA -1.058 53.846 54.840 0.106 0.000 0.812 74 L CB 1.335 43.523 42.059 0.214 0.000 1.331 74 L HN 0.169 nan 8.230 nan 0.000 0.450 75 R N 1.354 121.879 120.500 0.041 0.000 2.681 75 R HA 0.285 4.625 4.340 -0.000 0.000 0.277 75 R C -2.437 173.696 176.300 -0.279 0.000 1.563 75 R CA -1.430 54.615 56.100 -0.093 0.000 1.673 75 R CB 0.651 30.910 30.300 -0.068 0.000 1.258 75 R HN 0.384 nan 8.270 nan 0.000 0.650 76 P HA 0.042 nan 4.420 nan 0.000 0.269 76 P C -0.285 176.652 177.300 -0.605 0.000 1.215 76 P CA 0.243 62.802 63.100 -0.902 0.000 0.780 76 P CB 1.143 32.434 31.700 -0.681 0.000 0.898 77 I N 2.120 122.334 120.570 -0.594 0.000 2.405 77 I HA 0.198 4.368 4.170 -0.000 0.000 0.280 77 I C 0.529 176.431 176.117 -0.357 0.000 1.027 77 I CA -0.812 60.258 61.300 -0.384 0.000 1.161 77 I CB 1.193 39.039 38.000 -0.256 0.000 1.300 77 I HN 0.318 nan 8.210 nan 0.000 0.463 78 C N 6.477 125.554 119.300 -0.372 0.000 2.347 78 C HA 0.311 4.771 4.460 -0.000 0.000 0.353 78 C C 0.313 175.126 174.990 -0.295 0.000 1.273 78 C CA -0.168 58.670 59.018 -0.300 0.000 1.861 78 C CB 0.246 27.814 27.740 -0.286 0.000 2.420 78 C HN 0.787 nan 8.230 nan 0.000 0.542 79 E N 4.756 124.799 120.200 -0.261 0.000 2.092 79 E HA 0.355 4.705 4.350 -0.000 0.000 0.271 79 E C -1.340 175.178 176.600 -0.137 0.000 0.919 79 E CA -0.375 55.906 56.400 -0.199 0.000 0.760 79 E CB 0.645 30.281 29.700 -0.105 0.000 1.106 79 E HN 0.679 nan 8.360 nan 0.000 0.408 80 F N 3.612 123.560 119.950 -0.004 0.000 2.411 80 F HA 0.170 4.697 4.527 -0.000 0.000 0.350 80 F C 1.495 177.293 175.800 -0.003 0.000 1.114 80 F CA -0.366 57.596 58.000 -0.063 0.000 1.135 80 F CB 1.004 39.695 39.000 -0.515 0.000 1.120 80 F HN 0.579 nan 8.300 nan 0.000 0.495 81 M N 1.675 121.517 119.600 0.404 0.000 2.082 81 M HA -0.142 4.338 4.480 -0.000 0.000 0.258 81 M C 0.771 177.302 176.300 0.386 0.000 1.069 81 M CA 2.096 57.633 55.300 0.395 0.000 1.102 81 M CB 0.040 32.912 32.600 0.453 0.000 1.336 81 M HN 0.738 nan 8.290 nan 0.000 0.404 82 T N -4.022 110.657 114.554 0.209 0.000 2.838 82 T HA 0.336 4.686 4.350 -0.000 0.000 0.292 82 T C -0.067 174.415 174.700 -0.363 0.000 1.113 82 T CA -0.875 61.163 62.100 -0.104 0.000 1.008 82 T CB 0.645 69.333 68.868 -0.301 0.000 1.259 82 T HN 0.169 nan 8.240 nan 0.000 0.520 83 F N 0.797 120.517 119.950 -0.383 0.000 2.754 83 F HA 0.242 4.769 4.527 -0.000 0.000 0.297 83 F C 2.324 177.492 175.800 -1.054 0.000 1.122 83 F CA -0.301 57.321 58.000 -0.630 0.000 1.400 83 F CB 0.044 38.731 39.000 -0.520 0.000 1.117 83 F HN 0.529 nan 8.300 nan 0.000 0.587 84 N N 0.469 118.837 118.700 -0.554 0.000 2.192 84 N HA -0.220 4.520 4.740 -0.000 0.000 0.188 84 N C 1.385 176.667 175.510 -0.380 0.000 1.013 84 N CA 1.525 54.326 53.050 -0.414 0.000 0.863 84 N CB -0.517 37.660 38.487 -0.517 0.000 0.990 84 N HN 0.253 nan 8.380 nan 0.000 0.430 85 F N 1.243 121.039 119.950 -0.257 0.000 2.615 85 F HA 0.071 4.598 4.527 -0.000 0.000 0.297 85 F C 2.567 178.138 175.800 -0.381 0.000 1.124 85 F CA 0.004 57.871 58.000 -0.222 0.000 1.451 85 F CB -1.022 37.915 39.000 -0.105 0.000 1.103 85 F HN 0.017 nan 8.300 nan 0.000 0.569 86 S N -0.434 114.901 115.700 -0.608 0.000 2.515 86 S HA -0.143 4.327 4.470 -0.000 0.000 0.231 86 S C 1.856 176.167 174.600 -0.482 0.000 0.987 86 S CA 0.465 58.016 58.200 -1.082 0.000 0.936 86 S CB -0.664 61.779 63.200 -1.262 0.000 0.766 86 S HN 0.363 nan 8.310 nan 0.000 0.528 87 M N 1.004 120.456 119.600 -0.247 0.000 2.346 87 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 87 M C 2.182 178.482 176.300 -0.001 0.000 1.064 87 M CA 1.246 56.542 55.300 -0.007 0.000 1.083 87 M CB -0.450 32.226 32.600 0.127 0.000 1.399 87 M HN 0.545 nan 8.290 nan 0.000 0.435 88 Q N -0.928 118.842 119.800 -0.051 0.000 2.331 88 Q HA 0.038 4.378 4.340 -0.000 0.000 0.203 88 Q C 1.786 177.755 176.000 -0.051 0.000 0.944 88 Q CA 1.112 56.899 55.803 -0.027 0.000 0.892 88 Q CB 0.120 28.843 28.738 -0.024 0.000 0.983 88 Q HN 0.522 nan 8.270 nan 0.000 0.482 89 A N 0.296 123.050 122.820 -0.109 0.000 2.303 89 A HA 0.127 4.446 4.320 -0.000 0.000 0.217 89 A C 1.758 179.299 177.584 -0.072 0.000 1.205 89 A CA -0.221 51.762 52.037 -0.090 0.000 0.875 89 A CB -0.101 18.851 19.000 -0.079 0.000 0.910 89 A HN 0.255 nan 8.150 nan 0.000 0.501 90 I N -0.158 120.376 120.570 -0.060 0.000 2.454 90 I HA -0.220 3.949 4.170 -0.000 0.000 0.254 90 I C 2.077 178.199 176.117 0.009 0.000 1.156 90 I CA 1.580 62.882 61.300 0.003 0.000 1.433 90 I CB 0.060 38.095 38.000 0.058 0.000 1.082 90 I HN 0.402 nan 8.210 nan 0.000 0.432 91 D N 0.088 120.487 120.400 -0.001 0.000 2.178 91 D HA -0.205 4.435 4.640 -0.000 0.000 0.202 91 D C 1.885 178.198 176.300 0.021 0.000 0.974 91 D CA 1.088 55.091 54.000 0.006 0.000 0.841 91 D CB 0.160 40.962 40.800 0.003 0.000 0.953 91 D HN 0.413 nan 8.370 nan 0.000 0.478 92 Q N 0.045 119.858 119.800 0.021 0.000 2.245 92 Q HA -0.031 4.309 4.340 -0.000 0.000 0.201 92 Q C 2.398 178.441 176.000 0.073 0.000 0.955 92 Q CA 0.330 56.167 55.803 0.056 0.000 0.870 92 Q CB 0.367 29.150 28.738 0.074 0.000 0.945 92 Q HN 0.287 nan 8.270 nan 0.000 0.461 93 V N 0.814 120.727 119.914 -0.002 0.000 2.407 93 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 93 V C 2.149 178.296 176.094 0.088 0.000 1.041 93 V CA 1.074 63.343 62.300 -0.051 0.000 1.040 93 V CB -0.252 31.431 31.823 -0.233 0.000 0.671 93 V HN 0.223 nan 8.190 nan 0.000 0.455 94 I N 0.356 120.974 120.570 0.080 0.000 2.339 94 I HA -0.041 4.129 4.170 -0.000 0.000 0.245 94 I C 2.074 178.232 176.117 0.068 0.000 1.096 94 I CA 1.380 62.729 61.300 0.081 0.000 1.408 94 I CB -1.262 36.766 38.000 0.045 0.000 1.092 94 I HN 0.316 nan 8.210 nan 0.000 0.423 95 N N 0.110 118.844 118.700 0.057 0.000 2.409 95 N HA 0.008 4.748 4.740 -0.000 0.000 0.174 95 N C 1.823 177.373 175.510 0.068 0.000 1.037 95 N CA 0.818 53.897 53.050 0.049 0.000 0.898 95 N CB 0.377 38.883 38.487 0.031 0.000 1.010 95 N HN 0.205 nan 8.380 nan 0.000 0.445 96 S N 0.071 115.822 115.700 0.086 0.000 2.510 96 S HA 0.267 4.737 4.470 -0.000 0.000 0.230 96 S C 2.000 176.677 174.600 0.128 0.000 1.066 96 S CA 0.371 58.632 58.200 0.100 0.000 0.941 96 S CB -0.087 63.172 63.200 0.099 0.000 0.829 96 S HN 0.333 nan 8.310 nan 0.000 0.530 97 A N 2.144 125.063 122.820 0.164 0.000 1.832 97 A HA 0.325 4.645 4.320 -0.000 0.000 0.214 97 A C 2.192 179.876 177.584 0.168 0.000 1.200 97 A CA 1.593 53.749 52.037 0.197 0.000 0.610 97 A CB -1.197 17.994 19.000 0.320 0.000 0.842 97 A HN 0.552 nan 8.150 nan 0.000 0.444 98 A N -1.845 121.070 122.820 0.158 0.000 2.238 98 A HA 0.215 4.535 4.320 -0.000 0.000 0.208 98 A C 1.768 179.422 177.584 0.117 0.000 1.177 98 A CA 1.169 53.288 52.037 0.137 0.000 0.804 98 A CB -0.150 18.927 19.000 0.129 0.000 0.823 98 A HN 0.510 nan 8.150 nan 0.000 0.482 99 K N -2.266 118.207 120.400 0.122 0.000 2.474 99 K HA 0.081 4.401 4.320 -0.000 0.000 0.204 99 K C 1.533 178.244 176.600 0.185 0.000 1.220 99 K CA 0.580 56.942 56.287 0.125 0.000 0.966 99 K CB 0.418 32.968 32.500 0.083 0.000 1.049 99 K HN 0.272 nan 8.250 nan 0.000 0.554 100 T N 0.678 115.331 114.554 0.165 0.000 2.720 100 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 100 T C 1.342 176.155 174.700 0.189 0.000 1.037 100 T CA 1.402 63.595 62.100 0.154 0.000 1.144 100 T CB -0.312 68.638 68.868 0.135 0.000 0.864 100 T HN 0.213 nan 8.240 nan 0.000 0.444 101 Y N 0.521 120.881 120.300 0.101 0.000 2.128 101 Y HA -0.209 4.341 4.550 -0.000 0.000 0.284 101 Y C 2.217 178.172 175.900 0.092 0.000 1.154 101 Y CA 1.158 59.308 58.100 0.084 0.000 1.149 101 Y CB -0.734 37.777 38.460 0.086 0.000 0.976 101 Y HN 0.349 nan 8.280 nan 0.000 0.505 102 Y N -0.304 120.030 120.300 0.057 0.000 2.163 102 Y HA -0.270 4.280 4.550 -0.000 0.000 0.288 102 Y C 2.389 178.252 175.900 -0.062 0.000 1.136 102 Y CA 2.114 60.199 58.100 -0.025 0.000 1.147 102 Y CB -0.421 38.062 38.460 0.039 0.000 0.987 102 Y HN 0.111 nan 8.280 nan 0.000 0.509 103 M N -0.236 119.428 119.600 0.106 0.000 2.080 103 M HA -0.218 4.262 4.480 -0.000 0.000 0.260 103 M C 2.146 178.381 176.300 -0.109 0.000 1.068 103 M CA 2.187 57.499 55.300 0.020 0.000 1.109 103 M CB -0.626 32.022 32.600 0.080 0.000 1.342 103 M HN 0.441 nan 8.290 nan 0.000 0.405 104 S N -0.121 115.520 115.700 -0.099 0.000 2.660 104 S HA 0.162 4.631 4.470 -0.000 0.000 0.228 104 S C 1.315 175.787 174.600 -0.214 0.000 0.966 104 S CA 0.318 58.444 58.200 -0.124 0.000 0.940 104 S CB -0.983 62.170 63.200 -0.078 0.000 0.773 104 S HN 0.723 nan 8.310 nan 0.000 0.535 105 G N 0.854 109.465 108.800 -0.315 0.000 2.305 105 G HA2 0.106 4.066 3.960 -0.000 0.000 0.287 105 G HA3 0.106 4.066 3.960 -0.000 0.000 0.287 105 G C 0.818 175.459 174.900 -0.432 0.000 1.036 105 G CA 0.051 44.934 45.100 -0.361 0.000 0.887 105 G HN 1.915 nan 8.290 nan 0.000 0.505 106 G N -2.431 105.923 108.800 -0.745 0.000 2.326 106 G HA2 0.032 3.992 3.960 -0.000 0.000 0.286 106 G HA3 0.032 3.992 3.960 -0.000 0.000 0.286 106 G C 0.566 175.193 174.900 -0.455 0.000 1.096 106 G CA 0.510 44.873 45.100 -1.227 0.000 1.003 106 G HN 1.161 nan 8.290 nan 0.000 0.503 107 L N -1.098 119.976 121.223 -0.249 0.000 2.766 107 L HA 0.370 4.710 4.340 -0.000 0.000 0.241 107 L C 1.256 178.173 176.870 0.079 0.000 1.080 107 L CA 0.693 55.514 54.840 -0.031 0.000 0.909 107 L CB 0.036 42.068 42.059 -0.045 0.000 1.277 107 L HN 0.336 nan 8.230 nan 0.000 0.510 108 Q N 2.084 121.947 119.800 0.104 0.000 2.730 108 Q HA 0.318 4.658 4.340 -0.000 0.000 0.244 108 Q C -2.419 173.764 176.000 0.305 0.000 1.176 108 Q CA -2.509 53.392 55.803 0.164 0.000 1.024 108 Q CB 0.543 29.343 28.738 0.103 0.000 1.215 108 Q HN 0.080 nan 8.270 nan 0.000 0.542 109 P HA 0.022 nan 4.420 nan 0.000 0.270 109 P C -0.625 176.715 177.300 0.066 0.000 1.223 109 P CA -0.087 63.083 63.100 0.118 0.000 0.785 109 P CB 1.076 32.773 31.700 -0.006 0.000 0.923 110 V N 2.517 122.434 119.914 0.006 0.000 2.462 110 V HA 0.155 4.275 4.120 -0.000 0.000 0.257 110 V C -2.026 174.049 176.094 -0.031 0.000 0.944 110 V CA -1.320 60.991 62.300 0.019 0.000 0.903 110 V CB 1.164 33.028 31.823 0.068 0.000 1.128 110 V HN 0.503 nan 8.190 nan 0.000 0.486 111 P HA 0.135 nan 4.420 nan 0.000 0.235 111 P C 0.032 177.253 177.300 -0.131 0.000 1.720 111 P CA 0.430 63.480 63.100 -0.084 0.000 1.003 111 P CB 0.605 32.262 31.700 -0.072 0.000 1.968 112 I N 1.059 121.531 120.570 -0.164 0.000 2.934 112 I HA 0.376 4.546 4.170 -0.000 0.000 0.315 112 I C -0.671 175.216 176.117 -0.382 0.000 0.997 112 I CA -0.851 60.253 61.300 -0.326 0.000 1.184 112 I CB 1.738 39.468 38.000 -0.449 0.000 1.400 112 I HN -0.163 nan 8.210 nan 0.000 0.549 113 V N 5.413 125.005 119.914 -0.537 0.000 2.623 113 V HA 0.400 4.519 4.120 -0.000 0.000 0.304 113 V C -1.113 174.649 176.094 -0.553 0.000 1.054 113 V CA -0.442 61.613 62.300 -0.408 0.000 0.882 113 V CB 1.579 33.272 31.823 -0.217 0.000 1.002 113 V HN 0.455 nan 8.190 nan 0.000 0.424 114 F N 4.722 124.684 119.950 0.021 0.000 2.436 114 F HA 0.858 5.385 4.527 -0.000 0.000 0.340 114 F C 0.550 176.472 175.800 0.204 0.000 1.113 114 F CA -0.646 57.397 58.000 0.072 0.000 1.022 114 F CB 1.456 40.610 39.000 0.257 0.000 1.128 114 F HN 0.534 nan 8.300 nan 0.000 0.466 115 R N 0.990 121.672 120.500 0.305 0.000 2.846 115 R HA 1.004 5.344 4.340 -0.000 0.000 0.263 115 R C -0.714 175.742 176.300 0.260 0.000 1.080 115 R CA -1.448 54.876 56.100 0.373 0.000 0.961 115 R CB 1.913 32.342 30.300 0.215 0.000 1.231 115 R HN 0.987 nan 8.270 nan 0.000 0.465 116 G N -0.187 108.854 108.800 0.401 0.000 2.326 116 G HA2 0.158 4.118 3.960 -0.000 0.000 0.413 116 G HA3 0.158 4.118 3.960 -0.000 0.000 0.413 116 G C -3.192 171.995 174.900 0.479 0.000 1.444 116 G CA -1.071 44.215 45.100 0.311 0.000 1.002 116 G HN 0.480 nan 8.290 nan 0.000 0.649 117 P HA 0.339 nan 4.420 nan 0.000 0.274 117 P C -0.624 176.813 177.300 0.229 0.000 1.231 117 P CA -0.189 62.990 63.100 0.131 0.000 0.790 117 P CB 1.349 32.972 31.700 -0.128 0.000 0.951 118 N N 0.039 118.796 118.700 0.095 0.000 2.260 118 N HA 0.579 5.319 4.740 -0.000 0.000 0.293 118 N C -0.247 175.264 175.510 0.001 0.000 1.058 118 N CA 0.465 53.569 53.050 0.090 0.000 0.824 118 N CB 1.614 40.102 38.487 0.001 0.000 1.551 118 N HN 0.770 nan 8.380 nan 0.000 0.475 119 G N 1.061 109.858 108.800 -0.005 0.000 2.545 119 G HA2 0.254 4.213 3.960 -0.000 0.000 0.216 119 G HA3 0.254 4.213 3.960 -0.000 0.000 0.216 119 G C -0.569 174.281 174.900 -0.082 0.000 1.314 119 G CA -0.293 44.751 45.100 -0.094 0.000 0.906 119 G HN 1.073 nan 8.290 nan 0.000 0.563 120 A N -0.303 122.463 122.820 -0.090 0.000 2.440 120 A HA 0.757 5.077 4.320 -0.000 0.000 0.251 120 A C 1.055 178.620 177.584 -0.032 0.000 1.089 120 A CA 1.619 53.626 52.037 -0.050 0.000 0.779 120 A CB 0.962 19.936 19.000 -0.042 0.000 1.022 120 A HN 2.202 nan 8.150 nan 0.000 0.492 121 S N 1.061 116.760 115.700 -0.002 0.000 4.089 121 S HA 0.747 5.217 4.470 -0.000 0.000 0.191 121 S C 0.104 174.721 174.600 0.028 0.000 0.964 121 S CA 0.409 58.611 58.200 0.003 0.000 1.612 121 S CB 0.475 63.688 63.200 0.022 0.000 0.736 121 S HN 1.969 nan 8.310 nan 0.000 0.773 122 A N -0.352 122.501 122.820 0.054 0.000 2.599 122 A HA 0.602 4.921 4.320 -0.000 0.000 0.281 122 A C 0.481 178.112 177.584 0.077 0.000 1.137 122 A CA 0.080 52.148 52.037 0.053 0.000 0.767 122 A CB 0.036 19.065 19.000 0.049 0.000 1.266 122 A HN 1.916 nan 8.150 nan 0.000 0.420 123 G N 1.158 110.000 108.800 0.070 0.000 2.249 123 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.273 123 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.273 123 G C 0.792 175.849 174.900 0.261 0.000 1.036 123 G CA 1.066 46.240 45.100 0.124 0.000 0.824 123 G HN 2.113 nan 8.290 nan 0.000 0.504 124 V N -3.973 116.049 119.914 0.180 0.000 3.647 124 V HA 0.672 4.792 4.120 -0.000 0.000 0.279 124 V C 1.529 177.688 176.094 0.108 0.000 1.314 124 V CA 0.656 63.034 62.300 0.130 0.000 1.125 124 V CB -0.559 31.339 31.823 0.125 0.000 0.907 124 V HN 2.457 nan 8.190 nan 0.000 0.434 125 A N 0.683 123.607 122.820 0.173 0.000 6.366 125 A HA -0.016 4.304 4.320 -0.000 0.000 0.248 125 A C 1.740 179.409 177.584 0.143 0.000 2.181 125 A CA 1.495 53.622 52.037 0.150 0.000 0.702 125 A CB -2.053 17.001 19.000 0.089 0.000 1.003 125 A HN 1.903 nan 8.150 nan 0.000 0.367 126 A N -2.041 120.862 122.820 0.138 0.000 1.865 126 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 126 A C 1.918 179.615 177.584 0.189 0.000 1.191 126 A CA 2.367 54.499 52.037 0.158 0.000 0.623 126 A CB -0.718 18.364 19.000 0.136 0.000 0.826 126 A HN 0.860 nan 8.150 nan 0.000 0.444 127 Q N -1.537 118.406 119.800 0.239 0.000 2.369 127 Q HA -0.087 4.252 4.340 -0.000 0.000 0.206 127 Q C 0.278 176.465 176.000 0.312 0.000 0.963 127 Q CA 0.971 56.951 55.803 0.294 0.000 0.894 127 Q CB 0.009 28.954 28.738 0.344 0.000 0.965 127 Q HN 0.843 nan 8.270 nan 0.000 0.475 128 H N -1.601 117.518 119.070 0.083 0.000 2.475 128 H HA 0.298 4.854 4.556 -0.000 0.000 0.276 128 H C 0.362 175.694 175.328 0.007 0.000 1.126 128 H CA -0.369 55.695 56.048 0.028 0.000 1.023 128 H CB 0.861 30.681 29.762 0.096 0.000 1.669 128 H HN -0.059 nan 8.280 nan 0.000 0.573 129 S N -0.510 115.246 115.700 0.093 0.000 2.603 129 S HA 0.078 4.548 4.470 -0.000 0.000 0.232 129 S C 0.734 175.261 174.600 -0.122 0.000 1.016 129 S CA -0.224 57.983 58.200 0.013 0.000 0.976 129 S CB 0.541 63.761 63.200 0.033 0.000 0.921 129 S HN 0.462 nan 8.310 nan 0.000 0.516 130 Q N 1.100 120.799 119.800 -0.169 0.000 2.373 130 Q HA 0.242 4.582 4.340 -0.000 0.000 0.255 130 Q C -0.556 175.152 176.000 -0.486 0.000 0.980 130 Q CA -0.014 55.475 55.803 -0.524 0.000 0.882 130 Q CB 0.765 29.105 28.738 -0.664 0.000 1.249 130 Q HN 0.411 nan 8.270 nan 0.000 0.438 131 C N 3.972 122.786 119.300 -0.810 0.000 2.350 131 C HA 0.485 4.945 4.460 -0.000 0.000 0.348 131 C C 0.124 174.692 174.990 -0.704 0.000 1.260 131 C CA -0.521 58.182 59.018 -0.524 0.000 1.966 131 C CB -0.493 26.981 27.740 -0.444 0.000 2.380 131 C HN 0.990 nan 8.230 nan 0.000 0.535 132 F N 3.464 123.216 119.950 -0.330 0.000 2.728 132 F HA 0.277 4.804 4.527 -0.000 0.000 0.314 132 F C 2.115 177.851 175.800 -0.106 0.000 1.094 132 F CA 0.539 58.361 58.000 -0.296 0.000 1.217 132 F CB -0.580 38.334 39.000 -0.144 0.000 1.056 132 F HN 0.744 nan 8.300 nan 0.000 0.577 133 A N 1.136 123.961 122.820 0.009 0.000 1.882 133 A HA -0.319 4.001 4.320 -0.000 0.000 0.220 133 A C 2.540 180.143 177.584 0.031 0.000 1.253 133 A CA 2.793 54.812 52.037 -0.030 0.000 0.664 133 A CB -1.382 17.499 19.000 -0.198 0.000 0.838 133 A HN 0.333 nan 8.150 nan 0.000 0.460 134 A N -2.007 120.822 122.820 0.015 0.000 1.884 134 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 134 A C 1.977 179.700 177.584 0.232 0.000 1.197 134 A CA 2.064 54.164 52.037 0.106 0.000 0.637 134 A CB -0.989 18.080 19.000 0.115 0.000 0.827 134 A HN 0.779 nan 8.150 nan 0.000 0.450 135 W N -1.599 119.657 121.300 -0.074 0.000 2.379 135 W HA -0.014 4.646 4.660 -0.000 0.000 0.307 135 W C 2.248 178.707 176.519 -0.101 0.000 1.200 135 W CA 1.066 58.332 57.345 -0.131 0.000 1.297 135 W CB -1.321 27.986 29.460 -0.254 0.000 1.140 135 W HN 0.491 nan 8.180 nan 0.000 0.507 136 Y N -0.257 120.222 120.300 0.299 0.000 2.314 136 Y HA 0.006 4.556 4.550 -0.000 0.000 0.293 136 Y C 2.614 178.591 175.900 0.128 0.000 1.129 136 Y CA 1.489 59.694 58.100 0.174 0.000 1.201 136 Y CB -1.198 37.313 38.460 0.086 0.000 0.999 136 Y HN -0.066 nan 8.280 nan 0.000 0.541 137 G N -1.549 107.398 108.800 0.244 0.000 2.470 137 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.220 137 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.220 137 G C 1.333 176.333 174.900 0.167 0.000 1.121 137 G CA 1.047 46.241 45.100 0.156 0.000 0.766 137 G HN 0.422 nan 8.290 nan 0.000 0.553 138 H N -0.122 118.988 119.070 0.066 0.000 2.457 138 H HA 0.024 4.580 4.556 -0.000 0.000 0.294 138 H C 0.726 176.058 175.328 0.007 0.000 1.064 138 H CA -0.032 56.031 56.048 0.025 0.000 1.330 138 H CB -0.376 29.381 29.762 -0.008 0.000 1.395 138 H HN 0.272 nan 8.280 nan 0.000 0.541 139 C N 3.047 122.346 119.300 -0.002 0.000 2.369 139 C HA 0.376 4.836 4.460 -0.000 0.000 0.358 139 C C -2.224 172.737 174.990 -0.049 0.000 1.274 139 C CA -1.807 57.168 59.018 -0.072 0.000 1.935 139 C CB 1.191 28.936 27.740 0.007 0.000 2.431 139 C HN 0.359 nan 8.230 nan 0.000 0.545 140 P HA 0.385 nan 4.420 nan 0.000 0.276 140 P C 0.890 178.161 177.300 -0.048 0.000 1.230 140 P CA 1.224 64.272 63.100 -0.086 0.000 0.776 140 P CB 0.581 32.186 31.700 -0.158 0.000 0.888 141 G N 1.318 110.116 108.800 -0.003 0.000 2.194 141 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.236 141 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.236 141 G C -0.446 174.494 174.900 0.068 0.000 0.987 141 G CA -0.439 44.689 45.100 0.048 0.000 0.635 141 G HN 0.503 nan 8.290 nan 0.000 0.520 142 L N 1.398 122.660 121.223 0.064 0.000 2.322 142 L HA 0.650 4.990 4.340 -0.000 0.000 0.281 142 L C 0.171 177.079 176.870 0.064 0.000 1.014 142 L CA -0.723 54.170 54.840 0.088 0.000 0.815 142 L CB 1.486 43.620 42.059 0.126 0.000 1.247 142 L HN 0.143 nan 8.230 nan 0.000 0.421 143 K N 3.353 123.786 120.400 0.055 0.000 2.156 143 K HA 0.703 5.023 4.320 -0.000 0.000 0.271 143 K C -1.301 175.322 176.600 0.037 0.000 0.995 143 K CA -0.696 55.611 56.287 0.034 0.000 0.890 143 K CB 2.034 34.543 32.500 0.015 0.000 1.073 143 K HN 0.282 nan 8.250 nan 0.000 0.454 144 V N 3.429 123.358 119.914 0.025 0.000 2.577 144 V HA 0.333 4.453 4.120 -0.000 0.000 0.303 144 V C -0.323 175.765 176.094 -0.010 0.000 1.042 144 V CA -0.919 61.387 62.300 0.009 0.000 0.872 144 V CB 1.621 33.463 31.823 0.032 0.000 0.998 144 V HN 0.640 nan 8.190 nan 0.000 0.423 145 V N 1.534 121.440 119.914 -0.014 0.000 3.113 145 V HA 0.976 5.096 4.120 -0.000 0.000 0.316 145 V C -0.225 175.870 176.094 0.002 0.000 1.125 145 V CA -0.686 61.612 62.300 -0.003 0.000 1.026 145 V CB 2.257 34.086 31.823 0.010 0.000 1.080 145 V HN 0.909 nan 8.190 nan 0.000 0.444 146 S N 2.747 118.473 115.700 0.044 0.000 2.387 146 S HA 0.521 4.990 4.470 -0.000 0.000 0.211 146 S C -2.917 171.768 174.600 0.141 0.000 1.055 146 S CA -0.680 57.583 58.200 0.104 0.000 1.133 146 S CB 1.202 64.506 63.200 0.173 0.000 1.235 146 S HN 0.900 nan 8.310 nan 0.000 0.425 147 P HA 0.214 nan 4.420 nan 0.000 0.272 147 P C -0.024 177.385 177.300 0.182 0.000 1.223 147 P CA -0.293 62.882 63.100 0.126 0.000 0.784 147 P CB 0.574 32.331 31.700 0.095 0.000 0.923 148 W N 3.668 124.953 121.300 -0.026 0.000 2.783 148 W HA 0.058 4.718 4.660 -0.000 0.000 0.287 148 W C 0.144 176.612 176.519 -0.084 0.000 1.085 148 W CA 1.195 58.504 57.345 -0.060 0.000 1.646 148 W CB -0.674 28.732 29.460 -0.089 0.000 1.135 148 W HN 0.395 nan 8.180 nan 0.000 0.548 149 N N -0.403 117.920 118.700 -0.628 0.000 2.531 149 N HA 0.207 4.947 4.740 -0.000 0.000 0.290 149 N C 0.680 175.889 175.510 -0.502 0.000 1.257 149 N CA 0.276 52.604 53.050 -1.204 0.000 0.863 149 N CB 1.056 37.852 38.487 -2.818 0.000 1.320 149 N HN -0.043 nan 8.380 nan 0.000 0.538 150 S N 0.043 115.544 115.700 -0.331 0.000 2.380 150 S HA -0.261 4.209 4.470 -0.000 0.000 0.229 150 S C 1.337 176.079 174.600 0.237 0.000 1.050 150 S CA 1.737 60.011 58.200 0.124 0.000 1.100 150 S CB -0.593 62.788 63.200 0.302 0.000 0.984 150 S HN 0.730 nan 8.310 nan 0.000 0.434 151 E N 0.644 120.908 120.200 0.107 0.000 2.068 151 E HA -0.249 4.101 4.350 -0.000 0.000 0.207 151 E C 1.761 178.466 176.600 0.176 0.000 1.032 151 E CA 1.732 58.186 56.400 0.090 0.000 0.839 151 E CB -0.231 29.446 29.700 -0.039 0.000 0.758 151 E HN 0.470 nan 8.360 nan 0.000 0.457 152 D N 0.028 120.459 120.400 0.051 0.000 2.092 152 D HA -0.195 4.445 4.640 -0.000 0.000 0.193 152 D C 1.845 178.187 176.300 0.070 0.000 0.994 152 D CA 1.353 55.387 54.000 0.056 0.000 0.828 152 D CB -0.605 40.225 40.800 0.050 0.000 0.963 152 D HN 0.262 nan 8.370 nan 0.000 0.450 153 A N 1.426 124.298 122.820 0.087 0.000 1.849 153 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 153 A C 2.110 179.771 177.584 0.128 0.000 1.202 153 A CA 2.284 54.389 52.037 0.113 0.000 0.629 153 A CB -0.735 18.346 19.000 0.135 0.000 0.834 153 A HN 0.190 nan 8.150 nan 0.000 0.447 154 K N -0.912 119.615 120.400 0.211 0.000 2.044 154 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 154 K C 2.062 178.728 176.600 0.109 0.000 1.049 154 K CA 1.658 58.091 56.287 0.243 0.000 0.927 154 K CB -0.598 32.175 32.500 0.456 0.000 0.713 154 K HN 0.437 nan 8.250 nan 0.000 0.443 155 G N 1.126 109.930 108.800 0.007 0.000 2.408 155 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 155 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 155 G C 1.530 176.290 174.900 -0.234 0.000 1.150 155 G CA 0.543 45.377 45.100 -0.443 0.000 0.776 155 G HN 0.206 nan 8.290 nan 0.000 0.542 156 L N 0.925 122.093 121.223 -0.093 0.000 2.095 156 L HA 0.056 4.396 4.340 -0.000 0.000 0.204 156 L C 2.907 179.757 176.870 -0.032 0.000 1.080 156 L CA 0.793 55.599 54.840 -0.056 0.000 0.759 156 L CB -0.462 41.591 42.059 -0.010 0.000 0.914 156 L HN 0.334 nan 8.230 nan 0.000 0.439 157 I N -2.033 118.537 120.570 0.000 0.000 2.361 157 I HA -0.256 3.914 4.170 -0.000 0.000 0.251 157 I C 2.251 178.353 176.117 -0.026 0.000 1.133 157 I CA 1.450 62.751 61.300 0.001 0.000 1.413 157 I CB -0.593 37.422 38.000 0.024 0.000 1.073 157 I HN 0.219 nan 8.210 nan 0.000 0.424 158 K N 1.818 122.196 120.400 -0.037 0.000 2.001 158 K HA -0.054 4.265 4.320 -0.000 0.000 0.208 158 K C 2.345 178.904 176.600 -0.068 0.000 1.048 158 K CA 1.837 58.095 56.287 -0.048 0.000 0.932 158 K CB -0.247 32.226 32.500 -0.046 0.000 0.715 158 K HN 0.254 nan 8.250 nan 0.000 0.437 159 S N 1.189 116.833 115.700 -0.095 0.000 2.400 159 S HA -0.184 4.286 4.470 -0.000 0.000 0.232 159 S C 2.104 176.664 174.600 -0.066 0.000 1.025 159 S CA 1.267 59.415 58.200 -0.087 0.000 0.993 159 S CB -0.299 62.837 63.200 -0.106 0.000 0.808 159 S HN 0.426 nan 8.310 nan 0.000 0.478 160 A N 1.616 124.402 122.820 -0.057 0.000 1.855 160 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 160 A C 2.086 179.631 177.584 -0.066 0.000 1.191 160 A CA 1.178 53.185 52.037 -0.049 0.000 0.613 160 A CB -0.693 18.288 19.000 -0.031 0.000 0.829 160 A HN 0.464 nan 8.150 nan 0.000 0.442 161 I N -1.160 119.368 120.570 -0.070 0.000 2.226 161 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 161 I C 2.640 178.712 176.117 -0.074 0.000 1.100 161 I CA 1.571 62.820 61.300 -0.084 0.000 1.374 161 I CB -0.225 37.726 38.000 -0.081 0.000 1.057 161 I HN 0.199 nan 8.210 nan 0.000 0.413 162 R N 0.855 121.318 120.500 -0.062 0.000 2.148 162 R HA -0.099 4.241 4.340 -0.000 0.000 0.227 162 R C 0.583 176.848 176.300 -0.057 0.000 1.103 162 R CA 0.647 56.714 56.100 -0.055 0.000 0.983 162 R CB -0.313 29.956 30.300 -0.051 0.000 0.874 162 R HN 0.296 nan 8.270 nan 0.000 0.451 163 D N -0.979 119.383 120.400 -0.063 0.000 2.362 163 D HA 0.017 4.656 4.640 -0.000 0.000 0.242 163 D C 0.168 176.423 176.300 -0.074 0.000 1.132 163 D CA 0.161 54.123 54.000 -0.064 0.000 0.907 163 D CB 0.635 41.400 40.800 -0.059 0.000 1.195 163 D HN 0.006 nan 8.370 nan 0.000 0.429 164 N N 2.070 120.719 118.700 -0.086 0.000 2.268 164 N HA 0.077 4.816 4.740 -0.000 0.000 0.204 164 N C -0.749 174.685 175.510 -0.125 0.000 1.124 164 N CA 0.009 52.996 53.050 -0.105 0.000 0.838 164 N CB 0.033 38.448 38.487 -0.121 0.000 0.994 164 N HN 0.407 nan 8.380 nan 0.000 0.489 165 N N 0.608 119.248 118.700 -0.100 0.000 2.469 165 N HA 0.372 5.112 4.740 -0.000 0.000 0.286 165 N C -2.970 172.519 175.510 -0.034 0.000 1.275 165 N CA -1.370 51.634 53.050 -0.077 0.000 0.790 165 N CB 1.405 39.850 38.487 -0.070 0.000 1.446 165 N HN -0.219 nan 8.380 nan 0.000 0.501 166 P HA 0.085 nan 4.420 nan 0.000 0.265 166 P C -0.792 176.559 177.300 0.085 0.000 1.222 166 P CA 0.268 63.411 63.100 0.072 0.000 0.767 166 P CB 0.408 32.205 31.700 0.162 0.000 0.801 167 V N 6.005 125.956 119.914 0.060 0.000 2.409 167 V HA 0.158 4.278 4.120 -0.000 0.000 0.290 167 V C 0.000 176.166 176.094 0.120 0.000 1.017 167 V CA -0.720 61.618 62.300 0.062 0.000 0.841 167 V CB 2.232 34.059 31.823 0.006 0.000 1.003 167 V HN 0.160 nan 8.190 nan 0.000 0.426 168 V N 6.038 126.027 119.914 0.125 0.000 2.432 168 V HA 0.316 4.435 4.120 -0.000 0.000 0.271 168 V C 0.090 176.202 176.094 0.030 0.000 1.046 168 V CA -0.408 61.950 62.300 0.096 0.000 0.945 168 V CB 1.423 33.124 31.823 -0.203 0.000 0.992 168 V HN 0.578 nan 8.190 nan 0.000 0.471 169 V N 6.986 126.972 119.914 0.120 0.000 2.293 169 V HA 0.355 4.475 4.120 -0.000 0.000 0.275 169 V C -0.076 176.073 176.094 0.091 0.000 1.021 169 V CA -0.424 61.931 62.300 0.093 0.000 0.815 169 V CB 1.005 32.907 31.823 0.131 0.000 1.025 169 V HN 0.675 nan 8.190 nan 0.000 0.448 170 L N 5.203 126.390 121.223 -0.061 0.000 2.295 170 L HA 0.432 4.772 4.340 -0.000 0.000 0.288 170 L C 0.708 177.605 176.870 0.044 0.000 1.079 170 L CA 0.101 54.861 54.840 -0.133 0.000 0.830 170 L CB 0.105 42.033 42.059 -0.218 0.000 1.200 170 L HN 0.600 nan 8.230 nan 0.000 0.438 171 E N 2.531 122.811 120.200 0.134 0.000 2.849 171 E HA 0.342 4.692 4.350 -0.000 0.000 0.257 171 E C -0.353 176.219 176.600 -0.046 0.000 1.306 171 E CA -0.784 55.669 56.400 0.088 0.000 1.058 171 E CB 0.869 30.693 29.700 0.206 0.000 1.249 171 E HN 0.464 nan 8.360 nan 0.000 0.638 172 N N 0.506 119.065 118.700 -0.236 0.000 2.369 172 N HA -0.020 4.719 4.740 -0.000 0.000 0.287 172 N C -0.087 175.031 175.510 -0.653 0.000 1.067 172 N CA -0.088 52.782 53.050 -0.301 0.000 0.888 172 N CB 1.870 40.267 38.487 -0.150 0.000 1.616 172 N HN 0.484 nan 8.380 nan 0.000 0.482 173 E N 3.272 123.129 120.200 -0.572 0.000 2.072 173 E HA -0.010 4.340 4.350 -0.000 0.000 0.190 173 E C 1.483 177.859 176.600 -0.373 0.000 0.982 173 E CA 0.671 56.650 56.400 -0.701 0.000 0.803 173 E CB 0.209 29.624 29.700 -0.476 0.000 0.755 173 E HN 0.679 nan 8.360 nan 0.000 0.453 174 L N 0.318 121.420 121.223 -0.202 0.000 2.187 174 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 174 L C 2.536 179.378 176.870 -0.047 0.000 1.100 174 L CA 0.730 55.527 54.840 -0.072 0.000 0.765 174 L CB -0.311 41.728 42.059 -0.033 0.000 0.904 174 L HN 0.214 nan 8.230 nan 0.000 0.437 175 M N -2.082 117.455 119.600 -0.106 0.000 2.394 175 M HA -0.076 4.404 4.480 -0.000 0.000 0.266 175 M C 2.228 178.576 176.300 0.080 0.000 1.098 175 M CA 1.084 56.379 55.300 -0.009 0.000 1.149 175 M CB -0.848 31.748 32.600 -0.006 0.000 1.369 175 M HN 0.082 nan 8.290 nan 0.000 0.450 176 Y N 1.129 121.442 120.300 0.023 0.000 2.029 176 Y HA -0.207 4.343 4.550 -0.000 0.000 0.269 176 Y C 2.487 178.398 175.900 0.017 0.000 1.201 176 Y CA 1.626 59.742 58.100 0.027 0.000 1.115 176 Y CB -1.749 36.728 38.460 0.029 0.000 0.945 176 Y HN 0.297 nan 8.280 nan 0.000 0.497 177 G N -0.642 108.268 108.800 0.185 0.000 3.210 177 G HA2 0.229 4.189 3.960 -0.000 0.000 0.220 177 G HA3 0.229 4.189 3.960 -0.000 0.000 0.220 177 G C -0.231 174.669 174.900 0.001 0.000 1.200 177 G CA -0.009 45.137 45.100 0.077 0.000 0.834 177 G HN 0.095 nan 8.290 nan 0.000 0.524 178 V N 3.084 122.987 119.914 -0.019 0.000 2.385 178 V HA 0.253 4.373 4.120 -0.000 0.000 0.269 178 V C -1.771 174.135 176.094 -0.313 0.000 1.043 178 V CA -1.886 60.310 62.300 -0.174 0.000 0.906 178 V CB 1.665 33.373 31.823 -0.191 0.000 0.995 178 V HN 0.111 nan 8.190 nan 0.000 0.467 179 P HA 0.414 nan 4.420 nan 0.000 0.275 179 P C -1.161 175.760 177.300 -0.632 0.000 1.227 179 P CA -0.029 62.874 63.100 -0.329 0.000 0.781 179 P CB 0.757 32.334 31.700 -0.205 0.000 0.906 180 F N -0.879 119.028 119.950 -0.070 0.000 2.626 180 F HA 0.326 4.853 4.527 -0.000 0.000 0.311 180 F C 0.715 176.527 175.800 0.020 0.000 1.088 180 F CA -1.111 56.858 58.000 -0.050 0.000 0.949 180 F CB 1.236 40.177 39.000 -0.097 0.000 1.322 180 F HN 0.169 nan 8.300 nan 0.000 0.461 181 E N 0.587 120.940 120.200 0.255 0.000 2.418 181 E HA 0.218 4.568 4.350 -0.000 0.000 0.261 181 E C -1.524 175.246 176.600 0.285 0.000 1.070 181 E CA 0.408 56.921 56.400 0.189 0.000 0.931 181 E CB 0.340 30.114 29.700 0.122 0.000 0.954 181 E HN 0.370 nan 8.360 nan 0.000 0.439 182 F N 5.103 125.049 119.950 -0.007 0.000 2.532 182 F HA 0.347 4.874 4.527 -0.000 0.000 0.365 182 F C -2.102 173.650 175.800 -0.081 0.000 1.112 182 F CA -2.626 55.345 58.000 -0.048 0.000 1.082 182 F CB 1.021 39.999 39.000 -0.038 0.000 1.319 182 F HN 0.319 nan 8.300 nan 0.000 0.457 183 P HA 0.023 nan 4.420 nan 0.000 0.267 183 P C -2.139 175.003 177.300 -0.264 0.000 1.201 183 P CA -0.805 62.170 63.100 -0.207 0.000 0.775 183 P CB 0.383 31.932 31.700 -0.252 0.000 0.854 184 P HA -0.192 nan 4.420 nan 0.000 0.218 184 P C 1.203 178.385 177.300 -0.197 0.000 1.148 184 P CA 1.660 64.682 63.100 -0.130 0.000 0.822 184 P CB -0.097 31.557 31.700 -0.077 0.000 0.784 185 E N 0.153 120.197 120.200 -0.259 0.000 2.482 185 E HA -0.008 4.342 4.350 -0.000 0.000 0.196 185 E C 1.527 177.742 176.600 -0.643 0.000 1.047 185 E CA 0.711 56.932 56.400 -0.298 0.000 0.869 185 E CB -0.412 29.167 29.700 -0.202 0.000 0.836 185 E HN 0.160 nan 8.360 nan 0.000 0.520 186 A N 0.623 122.905 122.820 -0.897 0.000 2.220 186 A HA 0.070 4.390 4.320 -0.000 0.000 0.211 186 A C 1.884 179.012 177.584 -0.759 0.000 1.176 186 A CA 0.127 51.285 52.037 -1.465 0.000 0.834 186 A CB 0.115 18.044 19.000 -1.785 0.000 0.868 186 A HN 0.167 nan 8.150 nan 0.000 0.488 187 Q N -0.079 119.516 119.800 -0.342 0.000 2.302 187 Q HA 0.066 4.405 4.340 -0.000 0.000 0.202 187 Q C 1.185 177.203 176.000 0.030 0.000 0.936 187 Q CA 0.558 56.377 55.803 0.027 0.000 0.886 187 Q CB 0.138 28.931 28.738 0.091 0.000 0.986 187 Q HN 0.550 nan 8.270 nan 0.000 0.487 188 S N 1.023 116.703 115.700 -0.033 0.000 2.568 188 S HA -0.040 4.430 4.470 -0.000 0.000 0.282 188 S C 1.097 175.750 174.600 0.088 0.000 1.338 188 S CA -0.310 57.906 58.200 0.027 0.000 1.045 188 S CB 0.679 63.888 63.200 0.015 0.000 0.873 188 S HN 0.340 nan 8.310 nan 0.000 0.516 189 K N 1.875 122.326 120.400 0.085 0.000 2.504 189 K HA -0.004 4.316 4.320 -0.000 0.000 0.195 189 K C -0.303 176.358 176.600 0.103 0.000 1.036 189 K CA 0.799 57.146 56.287 0.099 0.000 0.984 189 K CB -0.160 32.385 32.500 0.075 0.000 0.788 189 K HN 0.491 nan 8.250 nan 0.000 0.488 190 D N 0.811 121.274 120.400 0.105 0.000 2.325 190 D HA 0.035 4.675 4.640 -0.000 0.000 0.225 190 D C -0.774 175.602 176.300 0.126 0.000 1.096 190 D CA -0.101 53.952 54.000 0.087 0.000 0.844 190 D CB -0.252 40.585 40.800 0.061 0.000 0.925 190 D HN 0.156 nan 8.370 nan 0.000 0.513 191 F N 1.875 121.816 119.950 -0.015 0.000 2.404 191 F HA 0.359 4.886 4.527 -0.000 0.000 0.358 191 F C -0.684 175.101 175.800 -0.024 0.000 1.120 191 F CA -0.719 57.262 58.000 -0.032 0.000 1.144 191 F CB 0.164 39.129 39.000 -0.058 0.000 1.133 191 F HN -0.263 nan 8.300 nan 0.000 0.495 192 L N 6.961 127.905 121.223 -0.465 0.000 2.341 192 L HA 0.568 4.908 4.340 -0.000 0.000 0.267 192 L C -0.662 175.812 176.870 -0.660 0.000 1.009 192 L CA -0.999 53.544 54.840 -0.496 0.000 0.819 192 L CB 2.362 44.293 42.059 -0.214 0.000 1.323 192 L HN 0.461 nan 8.230 nan 0.000 0.425 193 I N 2.511 122.781 120.570 -0.501 0.000 2.406 193 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 193 I C -2.337 173.672 176.117 -0.180 0.000 0.999 193 I CA -1.940 59.160 61.300 -0.333 0.000 1.124 193 I CB 2.543 40.374 38.000 -0.281 0.000 1.289 193 I HN 0.242 nan 8.210 nan 0.000 0.441 194 P HA 0.272 nan 4.420 nan 0.000 0.282 194 P C -0.328 176.938 177.300 -0.056 0.000 1.262 194 P CA -0.161 62.892 63.100 -0.077 0.000 0.773 194 P CB 0.499 32.167 31.700 -0.052 0.000 0.879 195 I N 2.393 122.933 120.570 -0.049 0.000 2.648 195 I HA 0.157 4.327 4.170 -0.000 0.000 0.284 195 I C 1.613 177.717 176.117 -0.021 0.000 1.153 195 I CA 1.094 62.375 61.300 -0.033 0.000 1.426 195 I CB -0.101 37.881 38.000 -0.029 0.000 1.381 195 I HN 0.727 nan 8.210 nan 0.000 0.571 196 G N 4.230 113.022 108.800 -0.013 0.000 2.194 196 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.236 196 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.236 196 G C 0.247 175.143 174.900 -0.006 0.000 0.987 196 G CA -0.422 44.674 45.100 -0.007 0.000 0.635 196 G HN 0.484 nan 8.290 nan 0.000 0.520 197 K N 1.152 121.547 120.400 -0.008 0.000 2.182 197 K HA 0.847 5.167 4.320 -0.000 0.000 0.262 197 K C 0.387 176.989 176.600 0.004 0.000 0.957 197 K CA 0.276 56.561 56.287 -0.004 0.000 0.842 197 K CB 1.413 33.907 32.500 -0.009 0.000 1.099 197 K HN 0.572 nan 8.250 nan 0.000 0.438 198 A N 3.077 125.902 122.820 0.008 0.000 2.263 198 A HA 0.650 4.970 4.320 -0.000 0.000 0.318 198 A C -0.857 176.738 177.584 0.019 0.000 1.111 198 A CA -0.462 51.585 52.037 0.016 0.000 0.901 198 A CB 0.757 19.765 19.000 0.013 0.000 1.280 198 A HN 0.614 nan 8.150 nan 0.000 0.503 199 K N 0.618 121.032 120.400 0.025 0.000 2.565 199 K HA 0.506 4.826 4.320 -0.000 0.000 0.249 199 K C -1.703 174.911 176.600 0.023 0.000 0.958 199 K CA -0.396 55.909 56.287 0.030 0.000 0.806 199 K CB 1.114 33.643 32.500 0.049 0.000 1.194 199 K HN 0.620 nan 8.250 nan 0.000 0.434 200 I N 4.646 125.226 120.570 0.018 0.000 2.517 200 I HA -0.013 4.157 4.170 -0.000 0.000 0.285 200 I C 1.151 177.280 176.117 0.021 0.000 1.106 200 I CA -0.042 61.265 61.300 0.012 0.000 1.402 200 I CB 0.978 38.984 38.000 0.010 0.000 1.399 200 I HN 0.696 nan 8.210 nan 0.000 0.535 201 E N 5.214 125.421 120.200 0.012 0.000 2.099 201 E HA 0.094 4.444 4.350 -0.000 0.000 0.191 201 E C 0.672 177.289 176.600 0.028 0.000 0.962 201 E CA 0.650 57.069 56.400 0.032 0.000 0.826 201 E CB 0.260 29.959 29.700 -0.001 0.000 0.788 201 E HN 0.513 nan 8.360 nan 0.000 0.461 202 R N 0.639 121.142 120.500 0.005 0.000 2.803 202 R HA 0.213 4.553 4.340 -0.000 0.000 0.276 202 R C -0.437 175.865 176.300 0.003 0.000 0.978 202 R CA -0.486 55.617 56.100 0.006 0.000 0.939 202 R CB 1.313 31.611 30.300 -0.004 0.000 1.179 202 R HN -0.116 nan 8.270 nan 0.000 0.472 203 Q N 0.711 120.514 119.800 0.004 0.000 2.227 203 Q HA 0.518 4.858 4.340 -0.000 0.000 0.245 203 Q C -0.326 175.673 176.000 -0.002 0.000 0.926 203 Q CA -0.688 55.118 55.803 0.004 0.000 0.895 203 Q CB 2.095 30.837 28.738 0.006 0.000 1.230 203 Q HN 0.857 nan 8.270 nan 0.000 0.450 204 G N -0.746 108.059 108.800 0.007 0.000 2.660 204 G HA2 0.419 4.379 3.960 -0.000 0.000 0.290 204 G HA3 0.419 4.379 3.960 -0.000 0.000 0.290 204 G C -0.180 174.749 174.900 0.048 0.000 1.432 204 G CA -0.322 44.781 45.100 0.006 0.000 0.807 204 G HN 0.519 nan 8.290 nan 0.000 0.485 205 T N -3.366 111.242 114.554 0.090 0.000 3.016 205 T HA 0.200 4.550 4.350 -0.000 0.000 0.271 205 T C 1.087 175.992 174.700 0.341 0.000 0.968 205 T CA 0.335 62.549 62.100 0.190 0.000 0.891 205 T CB 0.180 69.163 68.868 0.191 0.000 1.149 205 T HN 0.362 nan 8.240 nan 0.000 0.524 206 H N 0.862 119.956 119.070 0.041 0.000 2.476 206 H HA 0.605 5.160 4.556 -0.000 0.000 0.292 206 H C 0.323 175.703 175.328 0.087 0.000 1.019 206 H CA -0.456 55.620 56.048 0.046 0.000 1.330 206 H CB 0.749 30.505 29.762 -0.009 0.000 1.451 206 H HN 0.408 nan 8.280 nan 0.000 0.535 207 I N 0.218 120.908 120.570 0.200 0.000 2.743 207 I HA 0.175 4.345 4.170 -0.000 0.000 0.292 207 I C -1.030 175.144 176.117 0.095 0.000 1.343 207 I CA -0.502 60.890 61.300 0.153 0.000 1.038 207 I CB 1.896 39.958 38.000 0.103 0.000 1.311 207 I HN -0.095 nan 8.210 nan 0.000 0.426 208 T N 6.248 120.855 114.554 0.088 0.000 2.761 208 T HA 0.408 4.758 4.350 -0.000 0.000 0.296 208 T C -0.399 174.327 174.700 0.042 0.000 0.934 208 T CA -0.281 61.850 62.100 0.051 0.000 1.091 208 T CB 0.706 69.600 68.868 0.043 0.000 0.896 208 T HN 0.270 nan 8.240 nan 0.000 0.515 209 V N 4.392 124.318 119.914 0.020 0.000 2.409 209 V HA 0.529 4.649 4.120 -0.000 0.000 0.291 209 V C -0.168 175.920 176.094 -0.011 0.000 1.020 209 V CA -0.812 61.493 62.300 0.007 0.000 0.848 209 V CB 1.765 33.585 31.823 -0.005 0.000 0.990 209 V HN 0.641 nan 8.190 nan 0.000 0.430 210 V N 3.713 123.624 119.914 -0.004 0.000 2.531 210 V HA 0.826 4.946 4.120 -0.000 0.000 0.301 210 V C -0.156 175.934 176.094 -0.006 0.000 1.034 210 V CA 0.059 62.356 62.300 -0.004 0.000 0.865 210 V CB 2.027 33.859 31.823 0.015 0.000 0.995 210 V HN 0.993 nan 8.190 nan 0.000 0.424 211 S N 3.213 118.901 115.700 -0.020 0.000 2.643 211 S HA 0.772 5.242 4.470 -0.000 0.000 0.270 211 S C -1.603 173.003 174.600 0.010 0.000 1.166 211 S CA -0.534 57.649 58.200 -0.028 0.000 0.815 211 S CB 1.831 64.961 63.200 -0.116 0.000 1.139 211 S HN 1.198 nan 8.310 nan 0.000 0.472 212 H N -0.051 118.981 119.070 -0.062 0.000 2.895 212 H HA 0.858 5.414 4.556 -0.000 0.000 0.373 212 H C 0.063 175.368 175.328 -0.037 0.000 1.174 212 H CA 0.186 56.211 56.048 -0.038 0.000 1.144 212 H CB 1.170 30.923 29.762 -0.016 0.000 1.793 212 H HN 0.905 nan 8.280 nan 0.000 0.551 213 S N 0.508 116.158 115.700 -0.083 0.000 3.521 213 S HA -0.349 4.121 4.470 -0.000 0.000 0.631 213 S C 1.743 176.303 174.600 -0.067 0.000 2.557 213 S CA 1.316 59.480 58.200 -0.060 0.000 3.244 213 S CB -1.127 61.977 63.200 -0.159 0.000 0.300 213 S HN 1.151 nan 8.310 nan 0.000 1.439 214 R N 2.544 123.009 120.500 -0.058 0.000 2.094 214 R HA -0.049 4.291 4.340 -0.000 0.000 0.239 214 R C -0.782 175.375 176.300 -0.238 0.000 1.137 214 R CA 2.514 58.603 56.100 -0.018 0.000 0.943 214 R CB -1.341 28.923 30.300 -0.061 0.000 0.850 214 R HN 0.588 nan 8.270 nan 0.000 0.433 215 P HA -0.143 nan 4.420 nan 0.000 0.221 215 P C 1.203 178.304 177.300 -0.331 0.000 1.141 215 P CA 1.010 63.977 63.100 -0.223 0.000 0.794 215 P CB -0.110 31.508 31.700 -0.137 0.000 0.764 216 V N 0.587 120.180 119.914 -0.535 0.000 2.324 216 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 216 V C 2.845 178.403 176.094 -0.893 0.000 1.060 216 V CA 2.468 64.293 62.300 -0.793 0.000 1.042 216 V CB -1.980 29.149 31.823 -1.157 0.000 0.650 216 V HN 0.189 nan 8.190 nan 0.000 0.450 217 G N -0.910 107.357 108.800 -0.889 0.000 2.446 217 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 217 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 217 G C 1.316 176.134 174.900 -0.137 0.000 1.168 217 G CA 1.156 46.087 45.100 -0.282 0.000 0.771 217 G HN 0.661 nan 8.290 nan 0.000 0.551 218 H N -0.999 118.016 119.070 -0.092 0.000 2.489 218 H HA -0.051 4.504 4.556 -0.000 0.000 0.293 218 H C 2.548 177.829 175.328 -0.078 0.000 1.066 218 H CA 0.681 56.694 56.048 -0.058 0.000 1.305 218 H CB 0.039 29.770 29.762 -0.051 0.000 1.386 218 H HN 0.388 nan 8.280 nan 0.000 0.551 219 C N -0.022 119.260 119.300 -0.031 0.000 2.486 219 C HA -0.042 4.417 4.460 -0.000 0.000 0.279 219 C C 2.648 177.605 174.990 -0.054 0.000 1.302 219 C CA 0.177 59.163 59.018 -0.054 0.000 1.720 219 C CB -0.777 26.897 27.740 -0.109 0.000 2.030 219 C HN 0.486 nan 8.230 nan 0.000 0.490 220 L N 0.835 121.998 121.223 -0.101 0.000 2.042 220 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 220 L C 2.648 179.526 176.870 0.014 0.000 1.076 220 L CA 1.743 56.553 54.840 -0.050 0.000 0.749 220 L CB -0.535 41.491 42.059 -0.054 0.000 0.893 220 L HN 0.431 nan 8.230 nan 0.000 0.432 221 E N -0.659 119.567 120.200 0.043 0.000 2.031 221 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 221 E C 2.262 178.884 176.600 0.037 0.000 0.994 221 E CA 1.138 57.577 56.400 0.064 0.000 0.800 221 E CB -0.192 29.571 29.700 0.106 0.000 0.752 221 E HN 0.531 nan 8.360 nan 0.000 0.447 222 A N 1.189 124.026 122.820 0.028 0.000 1.972 222 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 222 A C 2.306 179.893 177.584 0.006 0.000 1.169 222 A CA 1.583 53.630 52.037 0.015 0.000 0.635 222 A CB -0.472 18.536 19.000 0.013 0.000 0.810 222 A HN 0.305 nan 8.150 nan 0.000 0.446 223 A N -0.142 122.677 122.820 -0.000 0.000 1.930 223 A HA 0.205 4.525 4.320 -0.000 0.000 0.217 223 A C 2.470 180.051 177.584 -0.006 0.000 1.175 223 A CA 1.855 53.886 52.037 -0.009 0.000 0.627 223 A CB -0.887 18.104 19.000 -0.015 0.000 0.815 223 A HN 0.974 nan 8.150 nan 0.000 0.443 224 A N -0.418 122.406 122.820 0.007 0.000 1.877 224 A HA -0.013 4.306 4.320 -0.000 0.000 0.216 224 A C 2.196 179.783 177.584 0.005 0.000 1.186 224 A CA 1.788 53.831 52.037 0.011 0.000 0.620 224 A CB -0.987 18.029 19.000 0.025 0.000 0.822 224 A HN 0.411 nan 8.150 nan 0.000 0.443 225 V N -0.084 119.835 119.914 0.008 0.000 2.407 225 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 225 V C 2.479 178.572 176.094 -0.002 0.000 1.055 225 V CA 1.865 64.168 62.300 0.005 0.000 1.049 225 V CB -0.652 31.177 31.823 0.009 0.000 0.662 225 V HN 0.549 nan 8.190 nan 0.000 0.455 226 L N -0.729 120.490 121.223 -0.008 0.000 2.209 226 L HA -0.052 4.287 4.340 -0.000 0.000 0.207 226 L C 2.601 179.453 176.870 -0.029 0.000 1.094 226 L CA 1.209 56.039 54.840 -0.016 0.000 0.790 226 L CB -0.328 41.721 42.059 -0.017 0.000 0.932 226 L HN 0.335 nan 8.230 nan 0.000 0.447 227 S N 0.024 115.704 115.700 -0.034 0.000 2.419 227 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 227 S C 1.633 176.213 174.600 -0.034 0.000 1.016 227 S CA 1.064 59.235 58.200 -0.047 0.000 0.974 227 S CB -0.039 63.138 63.200 -0.038 0.000 0.786 227 S HN 0.354 nan 8.310 nan 0.000 0.492 228 K N 0.656 121.045 120.400 -0.019 0.000 2.525 228 K HA 0.077 4.397 4.320 -0.000 0.000 0.192 228 K C 0.980 177.573 176.600 -0.012 0.000 1.029 228 K CA 0.397 56.676 56.287 -0.012 0.000 1.029 228 K CB 0.095 32.592 32.500 -0.005 0.000 0.814 228 K HN 0.443 nan 8.250 nan 0.000 0.503 229 E N 0.595 120.785 120.200 -0.016 0.000 2.651 229 E HA 0.079 4.429 4.350 -0.000 0.000 0.208 229 E C -0.025 176.567 176.600 -0.013 0.000 0.997 229 E CA -0.218 56.175 56.400 -0.011 0.000 1.020 229 E CB 0.336 30.032 29.700 -0.007 0.000 1.052 229 E HN 0.334 nan 8.360 nan 0.000 0.465 230 G N 1.027 109.808 108.800 -0.032 0.000 2.295 230 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.287 230 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.287 230 G C -0.124 174.710 174.900 -0.109 0.000 1.055 230 G CA 0.511 45.579 45.100 -0.053 0.000 0.922 230 G HN 0.205 nan 8.290 nan 0.000 0.503 231 V N 0.854 120.685 119.914 -0.137 0.000 2.378 231 V HA 0.416 4.536 4.120 -0.000 0.000 0.288 231 V C -0.251 175.683 176.094 -0.267 0.000 1.016 231 V CA -1.008 61.170 62.300 -0.204 0.000 0.840 231 V CB 1.745 33.553 31.823 -0.025 0.000 0.994 231 V HN 0.338 nan 8.190 nan 0.000 0.431 232 E N 3.384 123.296 120.200 -0.481 0.000 2.081 232 E HA 0.293 4.643 4.350 -0.000 0.000 0.281 232 E C -0.593 175.945 176.600 -0.104 0.000 0.986 232 E CA -0.218 56.035 56.400 -0.245 0.000 0.796 232 E CB 1.422 30.977 29.700 -0.240 0.000 1.085 232 E HN 0.602 nan 8.360 nan 0.000 0.398 233 C N 2.236 121.505 119.300 -0.051 0.000 2.463 233 C HA 0.233 4.693 4.460 -0.000 0.000 0.380 233 C C 1.057 176.045 174.990 -0.004 0.000 1.264 233 C CA -0.635 58.378 59.018 -0.009 0.000 2.161 233 C CB -0.071 27.662 27.740 -0.013 0.000 2.515 233 C HN 0.696 nan 8.230 nan 0.000 0.565 234 E N 1.647 121.855 120.200 0.013 0.000 1.998 234 E HA 0.350 4.700 4.350 -0.000 0.000 0.257 234 E C -0.769 175.828 176.600 -0.006 0.000 1.038 234 E CA -0.194 56.210 56.400 0.007 0.000 0.869 234 E CB 0.340 30.052 29.700 0.019 0.000 1.135 234 E HN 0.572 nan 8.360 nan 0.000 0.430 235 V N 6.073 125.974 119.914 -0.022 0.000 2.446 235 V HA 0.142 4.262 4.120 -0.000 0.000 0.276 235 V C 0.539 176.605 176.094 -0.047 0.000 1.030 235 V CA 0.028 62.299 62.300 -0.048 0.000 1.033 235 V CB 0.180 31.953 31.823 -0.082 0.000 0.993 235 V HN 0.635 nan 8.190 nan 0.000 0.477 236 I N 4.643 125.187 120.570 -0.044 0.000 2.412 236 I HA 0.375 4.545 4.170 -0.000 0.000 0.296 236 I C 0.174 176.264 176.117 -0.044 0.000 0.987 236 I CA -0.328 60.955 61.300 -0.028 0.000 1.180 236 I CB 1.724 39.717 38.000 -0.011 0.000 1.340 236 I HN 0.684 nan 8.210 nan 0.000 0.455 237 N N 5.495 124.181 118.700 -0.023 0.000 2.424 237 N HA 0.318 5.058 4.740 -0.000 0.000 0.271 237 N C 0.711 176.238 175.510 0.028 0.000 0.985 237 N CA -0.594 52.450 53.050 -0.010 0.000 0.921 237 N CB 1.312 39.811 38.487 0.020 0.000 1.149 237 N HN 0.627 nan 8.380 nan 0.000 0.492 238 M N 2.285 121.912 119.600 0.045 0.000 2.132 238 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 238 M C 1.292 177.621 176.300 0.048 0.000 1.065 238 M CA 1.473 56.803 55.300 0.050 0.000 1.122 238 M CB -0.177 32.468 32.600 0.075 0.000 1.365 238 M HN 0.712 nan 8.290 nan 0.000 0.411 239 R N -1.957 118.586 120.500 0.072 0.000 1.247 239 R HA -0.182 4.158 4.340 -0.000 0.000 0.031 239 R C 0.225 176.549 176.300 0.040 0.000 0.958 239 R CA 1.983 58.122 56.100 0.064 0.000 1.979 239 R CB -1.907 28.420 30.300 0.044 0.000 0.185 239 R HN 0.300 nan 8.270 nan 0.000 0.728 240 T N 0.955 115.520 114.554 0.018 0.000 2.837 240 T HA 0.417 4.767 4.350 -0.000 0.000 0.285 240 T C 1.036 175.724 174.700 -0.020 0.000 0.984 240 T CA -0.505 61.594 62.100 -0.001 0.000 1.049 240 T CB 1.470 70.337 68.868 -0.001 0.000 0.947 240 T HN 0.158 nan 8.240 nan 0.000 0.472 241 I N 1.622 122.165 120.570 -0.045 0.000 3.526 241 I HA 0.235 4.404 4.170 -0.000 0.000 0.294 241 I C 1.029 177.134 176.117 -0.020 0.000 1.229 241 I CA 0.692 61.950 61.300 -0.071 0.000 1.408 241 I CB -0.027 37.882 38.000 -0.153 0.000 1.127 241 I HN 0.463 nan 8.210 nan 0.000 0.439 242 R N 2.803 123.303 120.500 -0.001 0.000 2.510 242 R HA 0.322 4.662 4.340 -0.000 0.000 0.287 242 R C -2.825 173.483 176.300 0.012 0.000 1.084 242 R CA -1.361 54.748 56.100 0.016 0.000 0.934 242 R CB 2.457 32.779 30.300 0.037 0.000 1.201 242 R HN -0.234 nan 8.270 nan 0.000 0.431 243 P HA 0.074 nan 4.420 nan 0.000 0.268 243 P C 0.121 177.424 177.300 0.005 0.000 1.541 243 P CA -0.138 62.967 63.100 0.008 0.000 1.093 243 P CB 0.316 32.019 31.700 0.006 0.000 1.551 244 M N 0.878 120.481 119.600 0.005 0.000 2.250 244 M HA 0.132 4.612 4.480 -0.000 0.000 0.337 244 M C -0.094 176.209 176.300 0.005 0.000 1.161 244 M CA 0.568 55.870 55.300 0.003 0.000 1.088 244 M CB 0.101 32.702 32.600 0.003 0.000 1.639 244 M HN -0.023 nan 8.290 nan 0.000 0.447 245 D N 4.143 124.546 120.400 0.005 0.000 2.402 245 D HA 0.146 4.786 4.640 -0.000 0.000 0.235 245 D C 0.355 176.657 176.300 0.003 0.000 1.226 245 D CA -0.159 53.843 54.000 0.003 0.000 0.918 245 D CB 0.681 41.483 40.800 0.003 0.000 1.043 245 D HN 0.765 nan 8.370 nan 0.000 0.506 246 M N 2.901 122.502 119.600 0.003 0.000 2.134 246 M HA 0.015 4.495 4.480 -0.000 0.000 0.262 246 M C 1.627 177.923 176.300 -0.006 0.000 1.076 246 M CA 1.419 56.720 55.300 0.003 0.000 1.143 246 M CB -0.215 32.388 32.600 0.006 0.000 1.346 246 M HN 0.404 nan 8.290 nan 0.000 0.421 247 E N -1.126 119.069 120.200 -0.009 0.000 2.108 247 E HA -0.254 4.096 4.350 -0.000 0.000 0.203 247 E C 1.716 178.301 176.600 -0.024 0.000 1.022 247 E CA 2.110 58.498 56.400 -0.020 0.000 0.823 247 E CB -0.320 29.369 29.700 -0.017 0.000 0.744 247 E HN 0.523 nan 8.360 nan 0.000 0.456 248 T N 0.622 115.167 114.554 -0.015 0.000 2.904 248 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 248 T C 1.878 176.569 174.700 -0.015 0.000 1.059 248 T CA 0.746 62.837 62.100 -0.014 0.000 1.137 248 T CB -0.108 68.757 68.868 -0.006 0.000 0.879 248 T HN 0.100 nan 8.240 nan 0.000 0.467 249 I N 1.056 121.620 120.570 -0.009 0.000 2.090 249 I HA -0.159 4.011 4.170 -0.000 0.000 0.236 249 I C 2.619 178.723 176.117 -0.021 0.000 1.064 249 I CA 1.431 62.728 61.300 -0.006 0.000 1.324 249 I CB -0.425 37.578 38.000 0.006 0.000 1.044 249 I HN 0.232 nan 8.210 nan 0.000 0.399 250 E N 1.042 121.225 120.200 -0.029 0.000 2.048 250 E HA -0.322 4.028 4.350 -0.000 0.000 0.202 250 E C 2.341 178.874 176.600 -0.111 0.000 1.021 250 E CA 1.595 57.960 56.400 -0.059 0.000 0.825 250 E CB -0.399 29.269 29.700 -0.054 0.000 0.756 250 E HN 0.533 nan 8.360 nan 0.000 0.454 251 A N 0.804 123.563 122.820 -0.102 0.000 1.971 251 A HA -0.302 4.018 4.320 -0.000 0.000 0.222 251 A C 2.243 179.760 177.584 -0.112 0.000 1.182 251 A CA 2.368 54.333 52.037 -0.121 0.000 0.649 251 A CB -0.649 18.306 19.000 -0.075 0.000 0.818 251 A HN 0.288 nan 8.150 nan 0.000 0.458 252 S N -1.659 114.000 115.700 -0.069 0.000 2.456 252 S HA 0.011 4.481 4.470 -0.000 0.000 0.224 252 S C 1.815 176.397 174.600 -0.030 0.000 1.035 252 S CA 0.950 59.127 58.200 -0.038 0.000 0.940 252 S CB -0.363 62.829 63.200 -0.014 0.000 0.799 252 S HN 0.252 nan 8.310 nan 0.000 0.508 253 V N 2.607 122.498 119.914 -0.039 0.000 2.287 253 V HA -0.194 3.925 4.120 -0.000 0.000 0.248 253 V C 2.522 178.591 176.094 -0.043 0.000 1.053 253 V CA 2.312 64.599 62.300 -0.022 0.000 1.027 253 V CB -0.641 31.175 31.823 -0.011 0.000 0.646 253 V HN 0.553 nan 8.190 nan 0.000 0.447 254 M N -0.673 118.820 119.600 -0.178 0.000 2.346 254 M HA -0.195 4.285 4.480 -0.000 0.000 0.263 254 M C 2.222 178.480 176.300 -0.069 0.000 1.064 254 M CA 1.643 56.725 55.300 -0.362 0.000 1.083 254 M CB -0.336 31.736 32.600 -0.880 0.000 1.399 254 M HN 0.298 nan 8.290 nan 0.000 0.435 255 K N 0.012 120.385 120.400 -0.044 0.000 2.168 255 K HA -0.047 4.273 4.320 -0.000 0.000 0.201 255 K C 1.822 178.452 176.600 0.049 0.000 1.049 255 K CA 1.680 57.976 56.287 0.015 0.000 0.974 255 K CB 0.087 32.590 32.500 0.004 0.000 0.792 255 K HN 0.337 nan 8.250 nan 0.000 0.463 256 T N -1.772 112.810 114.554 0.047 0.000 3.035 256 T HA 0.039 4.389 4.350 -0.000 0.000 0.259 256 T C 0.538 175.272 174.700 0.057 0.000 1.078 256 T CA 0.962 63.113 62.100 0.085 0.000 1.132 256 T CB -0.437 68.496 68.868 0.108 0.000 0.900 256 T HN 0.494 nan 8.240 nan 0.000 0.480 257 N N 0.014 118.697 118.700 -0.029 0.000 2.857 257 N HA -0.183 4.557 4.740 -0.000 0.000 0.242 257 N C -0.782 174.360 175.510 -0.613 0.000 0.983 257 N CA 1.263 54.162 53.050 -0.253 0.000 0.934 257 N CB -1.629 36.649 38.487 -0.347 0.000 1.115 257 N HN 0.687 nan 8.380 nan 0.000 0.593 258 H N -0.750 118.335 119.070 0.024 0.000 2.851 258 H HA 0.727 5.283 4.556 -0.000 0.000 0.372 258 H C -1.181 174.163 175.328 0.026 0.000 1.158 258 H CA -0.763 55.297 56.048 0.019 0.000 1.159 258 H CB 1.786 31.554 29.762 0.010 0.000 1.757 258 H HN 0.057 nan 8.280 nan 0.000 0.546 259 L N 2.477 123.787 121.223 0.144 0.000 2.441 259 L HA 0.573 4.913 4.340 -0.000 0.000 0.270 259 L C -1.613 175.305 176.870 0.080 0.000 0.973 259 L CA -0.566 54.329 54.840 0.091 0.000 0.842 259 L CB 1.529 43.630 42.059 0.070 0.000 1.239 259 L HN 0.521 nan 8.230 nan 0.000 0.406 260 V N 2.741 122.692 119.914 0.062 0.000 2.459 260 V HA 0.614 4.734 4.120 -0.000 0.000 0.295 260 V C 0.220 176.336 176.094 0.037 0.000 1.029 260 V CA -0.418 61.911 62.300 0.049 0.000 0.874 260 V CB 1.867 33.714 31.823 0.040 0.000 0.985 260 V HN 0.822 nan 8.190 nan 0.000 0.438 261 T N 2.103 116.679 114.554 0.036 0.000 2.799 261 T HA 0.728 5.078 4.350 -0.000 0.000 0.286 261 T C -0.627 174.087 174.700 0.024 0.000 0.973 261 T CA -0.571 61.547 62.100 0.031 0.000 1.035 261 T CB 1.436 70.326 68.868 0.037 0.000 0.932 261 T HN 0.341 nan 8.240 nan 0.000 0.469 262 V N 4.333 124.253 119.914 0.010 0.000 2.487 262 V HA 0.707 4.827 4.120 -0.000 0.000 0.298 262 V C -0.275 175.806 176.094 -0.021 0.000 1.028 262 V CA -0.715 61.582 62.300 -0.005 0.000 0.860 262 V CB 1.198 33.007 31.823 -0.023 0.000 0.991 262 V HN 1.152 nan 8.190 nan 0.000 0.427 263 E N 2.582 122.770 120.200 -0.019 0.000 2.390 263 E HA 0.575 4.925 4.350 -0.000 0.000 0.280 263 E C 0.425 176.993 176.600 -0.053 0.000 0.992 263 E CA -0.416 55.955 56.400 -0.048 0.000 0.790 263 E CB 1.590 31.336 29.700 0.077 0.000 1.248 263 E HN 0.494 nan 8.360 nan 0.000 0.447 264 G N 1.347 110.085 108.800 -0.102 0.000 2.623 264 G HA2 0.210 4.170 3.960 -0.000 0.000 0.214 264 G HA3 0.210 4.170 3.960 -0.000 0.000 0.214 264 G C 0.663 175.491 174.900 -0.120 0.000 1.138 264 G CA 0.220 45.264 45.100 -0.092 0.000 0.794 264 G HN 0.585 nan 8.290 nan 0.000 0.535 265 G N -0.989 107.743 108.800 -0.113 0.000 2.653 265 G HA2 0.346 4.306 3.960 -0.000 0.000 0.265 265 G HA3 0.346 4.306 3.960 -0.000 0.000 0.265 265 G C 0.050 174.872 174.900 -0.129 0.000 1.237 265 G CA -0.824 44.126 45.100 -0.251 0.000 0.946 265 G HN 0.083 nan 8.290 nan 0.000 0.522 266 W N 0.149 121.401 121.300 -0.080 0.000 2.253 266 W HA 0.113 4.773 4.660 -0.000 0.000 0.348 266 W C -1.143 175.357 176.519 -0.031 0.000 1.267 266 W CA -1.444 55.867 57.345 -0.057 0.000 1.298 266 W CB -0.253 29.166 29.460 -0.069 0.000 1.181 266 W HN 0.361 nan 8.180 nan 0.000 0.585 267 P HA -0.146 nan 4.420 nan 0.000 0.208 267 P C -0.064 177.256 177.300 0.033 0.000 1.203 267 P CA 1.422 64.571 63.100 0.082 0.000 0.920 267 P CB -0.054 31.669 31.700 0.039 0.000 0.769 268 Q N 0.285 120.090 119.800 0.009 0.000 2.275 268 Q HA 0.024 4.364 4.340 -0.000 0.000 0.293 268 Q C -0.443 175.590 176.000 0.056 0.000 1.129 268 Q CA 0.320 56.039 55.803 -0.141 0.000 0.971 268 Q CB -0.743 27.995 28.738 0.001 0.000 1.098 268 Q HN 0.251 nan 8.270 nan 0.000 0.386 269 F N -0.828 119.146 119.950 0.040 0.000 2.681 269 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 269 F C 0.971 176.801 175.800 0.049 0.000 0.676 269 F CA 0.621 58.638 58.000 0.028 0.000 1.496 269 F CB -1.839 37.164 39.000 0.006 0.000 1.827 269 F HN 0.661 nan 8.300 nan 0.000 0.328 270 G N 0.158 109.023 108.800 0.108 0.000 2.580 270 G HA2 0.428 4.387 3.960 -0.000 0.000 0.278 270 G HA3 0.428 4.387 3.960 -0.000 0.000 0.278 270 G C 0.924 175.863 174.900 0.065 0.000 1.212 270 G CA -0.134 45.025 45.100 0.098 0.000 0.939 270 G HN 0.068 nan 8.290 nan 0.000 0.513 271 V N 1.485 121.432 119.914 0.054 0.000 2.250 271 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 271 V C 3.111 179.231 176.094 0.043 0.000 1.060 271 V CA 2.645 64.967 62.300 0.037 0.000 1.030 271 V CB -1.173 30.663 31.823 0.022 0.000 0.643 271 V HN 0.863 nan 8.190 nan 0.000 0.445 272 G N -1.023 107.806 108.800 0.049 0.000 2.501 272 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.220 272 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.220 272 G C 1.652 176.563 174.900 0.019 0.000 1.114 272 G CA 1.078 46.200 45.100 0.037 0.000 0.757 272 G HN 0.661 nan 8.290 nan 0.000 0.559 273 A N 0.863 123.686 122.820 0.005 0.000 1.855 273 A HA 0.035 4.355 4.320 -0.000 0.000 0.215 273 A C 2.184 179.768 177.584 -0.000 0.000 1.191 273 A CA 2.045 54.069 52.037 -0.022 0.000 0.613 273 A CB -0.431 18.529 19.000 -0.067 0.000 0.829 273 A HN 0.332 nan 8.150 nan 0.000 0.442 274 E N 0.562 120.775 120.200 0.021 0.000 2.118 274 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 274 E C 1.733 178.349 176.600 0.026 0.000 0.992 274 E CA 1.404 57.823 56.400 0.031 0.000 0.804 274 E CB -0.441 29.289 29.700 0.050 0.000 0.741 274 E HN 0.629 nan 8.360 nan 0.000 0.458 275 I N -0.120 120.466 120.570 0.027 0.000 2.163 275 I HA -0.386 3.784 4.170 -0.000 0.000 0.243 275 I C 2.369 178.504 176.117 0.030 0.000 1.085 275 I CA 1.135 62.452 61.300 0.028 0.000 1.347 275 I CB -0.643 37.376 38.000 0.032 0.000 1.044 275 I HN 0.257 nan 8.210 nan 0.000 0.408 276 C N 1.024 120.341 119.300 0.029 0.000 2.388 276 C HA -0.210 4.250 4.460 -0.000 0.000 0.277 276 C C 3.238 178.239 174.990 0.020 0.000 1.210 276 C CA 1.088 60.127 59.018 0.034 0.000 1.743 276 C CB -1.347 26.408 27.740 0.025 0.000 2.047 276 C HN 0.635 nan 8.230 nan 0.000 0.458 277 A N 0.107 122.927 122.820 -0.001 0.000 1.958 277 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 277 A C 2.230 179.805 177.584 -0.016 0.000 1.178 277 A CA 1.700 53.725 52.037 -0.020 0.000 0.642 277 A CB -0.468 18.524 19.000 -0.012 0.000 0.816 277 A HN 0.615 nan 8.150 nan 0.000 0.453 278 R N -1.140 119.364 120.500 0.007 0.000 2.153 278 R HA 0.081 4.421 4.340 -0.000 0.000 0.218 278 R C 1.776 178.091 176.300 0.025 0.000 1.072 278 R CA 0.497 56.605 56.100 0.012 0.000 0.990 278 R CB -0.476 29.835 30.300 0.019 0.000 0.889 278 R HN 0.488 nan 8.270 nan 0.000 0.452 279 I N 0.840 121.436 120.570 0.043 0.000 2.439 279 I HA -0.144 4.026 4.170 -0.000 0.000 0.251 279 I C 2.105 178.298 176.117 0.128 0.000 1.139 279 I CA 1.135 62.486 61.300 0.085 0.000 1.438 279 I CB -0.334 37.728 38.000 0.103 0.000 1.085 279 I HN 0.103 nan 8.210 nan 0.000 0.427 280 M N -0.528 119.100 119.600 0.048 0.000 2.466 280 M HA -0.052 4.428 4.480 -0.000 0.000 0.265 280 M C 1.648 177.830 176.300 -0.196 0.000 1.122 280 M CA 1.182 56.403 55.300 -0.132 0.000 1.157 280 M CB -0.045 32.353 32.600 -0.337 0.000 1.352 280 M HN 0.028 nan 8.290 nan 0.000 0.464 281 E N 0.634 120.776 120.200 -0.097 0.000 2.427 281 E HA 0.061 4.411 4.350 -0.000 0.000 0.196 281 E C 0.801 177.396 176.600 -0.008 0.000 1.028 281 E CA 0.234 56.591 56.400 -0.072 0.000 0.864 281 E CB 0.231 29.905 29.700 -0.044 0.000 0.813 281 E HN 0.605 nan 8.360 nan 0.000 0.514 282 G N 0.824 109.646 108.800 0.037 0.000 2.705 282 G HA2 0.182 4.142 3.960 -0.000 0.000 0.299 282 G HA3 0.182 4.142 3.960 -0.000 0.000 0.299 282 G C -1.925 173.048 174.900 0.121 0.000 1.315 282 G CA -0.937 44.202 45.100 0.065 0.000 1.045 282 G HN -0.158 nan 8.290 nan 0.000 0.517 283 P HA -0.031 nan 4.420 nan 0.000 0.221 283 P C 1.705 179.144 177.300 0.231 0.000 1.150 283 P CA 1.404 64.594 63.100 0.149 0.000 0.800 283 P CB 0.146 31.894 31.700 0.081 0.000 0.787 284 A N -0.714 122.193 122.820 0.145 0.000 2.125 284 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 284 A C 1.932 179.727 177.584 0.352 0.000 1.156 284 A CA 0.627 52.769 52.037 0.175 0.000 0.671 284 A CB -1.780 17.244 19.000 0.040 0.000 0.794 284 A HN 0.079 nan 8.150 nan 0.000 0.459 285 F N 1.720 121.764 119.950 0.156 0.000 2.120 285 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 285 F C 1.600 177.454 175.800 0.090 0.000 1.095 285 F CA 1.951 60.010 58.000 0.099 0.000 1.249 285 F CB -0.157 38.875 39.000 0.054 0.000 0.995 285 F HN 0.266 nan 8.300 nan 0.000 0.480 286 N N -0.499 118.215 118.700 0.023 0.000 2.449 286 N HA -0.067 4.673 4.740 -0.000 0.000 0.191 286 N C 0.883 176.157 175.510 -0.393 0.000 1.161 286 N CA 0.444 53.330 53.050 -0.273 0.000 0.863 286 N CB -0.396 37.930 38.487 -0.268 0.000 0.980 286 N HN 0.286 nan 8.380 nan 0.000 0.458 287 F N 0.110 119.963 119.950 -0.163 0.000 2.727 287 F HA 0.196 4.723 4.527 -0.000 0.000 0.302 287 F C 0.505 176.179 175.800 -0.210 0.000 1.097 287 F CA -0.258 57.654 58.000 -0.146 0.000 1.330 287 F CB 0.332 39.280 39.000 -0.086 0.000 1.084 287 F HN -0.100 nan 8.300 nan 0.000 0.578 288 L N 1.331 122.461 121.223 -0.156 0.000 2.342 288 L HA 0.107 4.447 4.340 -0.000 0.000 0.285 288 L C 0.879 177.578 176.870 -0.285 0.000 1.095 288 L CA 0.126 54.825 54.840 -0.235 0.000 0.843 288 L CB -0.049 41.855 42.059 -0.259 0.000 1.201 288 L HN 0.016 nan 8.230 nan 0.000 0.445 289 D N 2.646 122.840 120.400 -0.343 0.000 2.371 289 D HA 0.173 4.813 4.640 -0.000 0.000 0.221 289 D C 0.556 176.785 176.300 -0.119 0.000 0.986 289 D CA 0.577 54.417 54.000 -0.266 0.000 0.899 289 D CB 0.644 41.252 40.800 -0.320 0.000 0.902 289 D HN 0.595 nan 8.370 nan 0.000 0.530 290 A N 0.110 122.877 122.820 -0.088 0.000 2.601 290 A HA 0.511 4.831 4.320 -0.000 0.000 0.291 290 A C -2.611 174.991 177.584 0.030 0.000 1.075 290 A CA -1.136 50.921 52.037 0.033 0.000 0.671 290 A CB 0.831 19.927 19.000 0.159 0.000 1.277 290 A HN -0.179 nan 8.150 nan 0.000 0.417 291 P HA 0.309 nan 4.420 nan 0.000 0.264 291 P C 0.235 177.583 177.300 0.080 0.000 1.179 291 P CA 0.625 63.767 63.100 0.070 0.000 0.763 291 P CB 0.415 32.153 31.700 0.064 0.000 0.806 292 A N 2.797 125.671 122.820 0.090 0.000 2.425 292 A HA 0.450 4.770 4.320 -0.000 0.000 0.242 292 A C 0.438 178.062 177.584 0.067 0.000 1.077 292 A CA -0.075 52.011 52.037 0.082 0.000 0.781 292 A CB -0.076 18.975 19.000 0.085 0.000 1.020 292 A HN 0.495 nan 8.150 nan 0.000 0.494 293 V N -0.541 119.409 119.914 0.060 0.000 3.078 293 V HA 0.766 4.886 4.120 -0.000 0.000 0.311 293 V C -0.481 175.640 176.094 0.045 0.000 1.138 293 V CA -1.240 61.090 62.300 0.051 0.000 1.007 293 V CB 1.874 33.730 31.823 0.055 0.000 1.045 293 V HN 0.893 nan 8.190 nan 0.000 0.432 294 R N 1.006 121.530 120.500 0.039 0.000 2.387 294 R HA 0.752 5.092 4.340 -0.000 0.000 0.314 294 R C -1.484 174.837 176.300 0.035 0.000 0.958 294 R CA -0.688 55.432 56.100 0.033 0.000 0.846 294 R CB 2.251 32.564 30.300 0.023 0.000 1.147 294 R HN 0.629 nan 8.270 nan 0.000 0.447 295 V N 3.770 123.703 119.914 0.032 0.000 2.328 295 V HA 0.260 4.380 4.120 -0.000 0.000 0.278 295 V C 0.400 176.505 176.094 0.019 0.000 1.021 295 V CA -0.305 62.011 62.300 0.026 0.000 0.838 295 V CB 1.199 33.037 31.823 0.024 0.000 0.999 295 V HN 0.943 nan 8.190 nan 0.000 0.447 296 T N 1.860 116.426 114.554 0.021 0.000 2.883 296 T HA 0.735 5.085 4.350 -0.000 0.000 0.284 296 T C 0.496 175.211 174.700 0.025 0.000 1.041 296 T CA -0.337 61.779 62.100 0.026 0.000 1.007 296 T CB 1.594 70.491 68.868 0.049 0.000 1.220 296 T HN 0.754 nan 8.240 nan 0.000 0.552 297 G N -0.133 108.685 108.800 0.029 0.000 2.554 297 G HA2 0.468 4.428 3.960 -0.000 0.000 0.238 297 G HA3 0.468 4.428 3.960 -0.000 0.000 0.238 297 G C 0.385 175.345 174.900 0.101 0.000 1.259 297 G CA -0.291 44.839 45.100 0.049 0.000 0.843 297 G HN 1.103 nan 8.290 nan 0.000 0.582 298 A N 0.821 123.694 122.820 0.089 0.000 2.448 298 A HA 0.316 4.636 4.320 -0.000 0.000 0.239 298 A C 0.679 178.345 177.584 0.137 0.000 1.080 298 A CA -0.149 51.937 52.037 0.082 0.000 0.779 298 A CB 0.364 19.392 19.000 0.046 0.000 1.026 298 A HN 0.566 nan 8.150 nan 0.000 0.499 299 D N 0.579 121.010 120.400 0.051 0.000 3.057 299 D HA 0.364 5.004 4.640 -0.000 0.000 0.246 299 D C -0.442 175.784 176.300 -0.124 0.000 1.238 299 D CA 0.310 54.288 54.000 -0.037 0.000 0.949 299 D CB -0.531 40.236 40.800 -0.055 0.000 1.086 299 D HN 0.454 nan 8.370 nan 0.000 0.487 300 V N -1.605 118.273 119.914 -0.061 0.000 3.049 300 V HA 0.680 4.800 4.120 -0.000 0.000 0.309 300 V C -2.662 173.465 176.094 0.055 0.000 1.148 300 V CA -2.234 60.039 62.300 -0.044 0.000 0.990 300 V CB 1.538 33.371 31.823 0.016 0.000 1.039 300 V HN -0.133 nan 8.190 nan 0.000 0.430 301 P HA 0.301 nan 4.420 nan 0.000 0.269 301 P C -0.509 176.893 177.300 0.170 0.000 1.217 301 P CA -0.265 62.927 63.100 0.153 0.000 0.783 301 P CB 0.235 31.982 31.700 0.078 0.000 0.898 302 M N 4.369 124.084 119.600 0.192 0.000 2.188 302 M HA 0.304 4.784 4.480 -0.000 0.000 0.354 302 M C -2.398 173.977 176.300 0.124 0.000 1.342 302 M CA -2.158 53.229 55.300 0.145 0.000 1.117 302 M CB 0.197 32.870 32.600 0.121 0.000 1.670 302 M HN 0.142 nan 8.290 nan 0.000 0.466 303 P HA 0.111 nan 4.420 nan 0.000 0.277 303 P C -0.770 176.621 177.300 0.153 0.000 1.271 303 P CA -0.075 63.093 63.100 0.114 0.000 0.795 303 P CB 0.518 32.264 31.700 0.076 0.000 1.101 304 Y N 0.888 121.204 120.300 0.026 0.000 2.382 304 Y HA 0.398 4.948 4.550 -0.000 0.000 0.292 304 Y C 1.023 176.934 175.900 0.017 0.000 1.151 304 Y CA 0.448 58.562 58.100 0.022 0.000 1.198 304 Y CB -0.725 37.747 38.460 0.020 0.000 1.195 304 Y HN 0.399 nan 8.280 nan 0.000 0.530 305 A N 3.111 125.869 122.820 -0.104 0.000 2.561 305 A HA 0.022 4.342 4.320 -0.000 0.000 0.251 305 A C 1.454 178.933 177.584 -0.174 0.000 1.062 305 A CA -0.018 51.900 52.037 -0.198 0.000 0.761 305 A CB -0.050 18.921 19.000 -0.049 0.000 0.986 305 A HN 0.460 nan 8.150 nan 0.000 0.510 306 K N 2.077 122.348 120.400 -0.216 0.000 2.067 306 K HA -0.274 4.046 4.320 -0.000 0.000 0.226 306 K C 1.637 178.191 176.600 -0.076 0.000 1.046 306 K CA 2.489 58.698 56.287 -0.130 0.000 0.967 306 K CB -0.689 31.743 32.500 -0.113 0.000 0.749 306 K HN 0.866 nan 8.250 nan 0.000 0.456 307 I N 0.521 121.053 120.570 -0.063 0.000 2.335 307 I HA -0.278 3.892 4.170 -0.000 0.000 0.251 307 I C 2.010 178.105 176.117 -0.036 0.000 1.129 307 I CA 1.104 62.377 61.300 -0.044 0.000 1.402 307 I CB 0.113 38.091 38.000 -0.035 0.000 1.069 307 I HN 0.124 nan 8.210 nan 0.000 0.424 308 L N -0.106 121.098 121.223 -0.031 0.000 2.145 308 L HA -0.111 4.229 4.340 -0.000 0.000 0.201 308 L C 2.474 179.339 176.870 -0.008 0.000 1.075 308 L CA 1.067 55.899 54.840 -0.014 0.000 0.773 308 L CB -0.717 41.343 42.059 0.001 0.000 0.936 308 L HN 0.231 nan 8.230 nan 0.000 0.451 309 E N 0.708 120.899 120.200 -0.014 0.000 2.118 309 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 309 E C 1.395 177.987 176.600 -0.013 0.000 0.992 309 E CA 1.713 58.110 56.400 -0.005 0.000 0.804 309 E CB 0.109 29.798 29.700 -0.017 0.000 0.741 309 E HN 0.389 nan 8.360 nan 0.000 0.458 310 D N 0.226 120.609 120.400 -0.029 0.000 2.264 310 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 310 D C 0.920 177.198 176.300 -0.038 0.000 0.966 310 D CA 0.619 54.598 54.000 -0.036 0.000 0.864 310 D CB -0.136 40.638 40.800 -0.044 0.000 0.933 310 D HN 0.188 nan 8.370 nan 0.000 0.499 311 N N -0.443 118.239 118.700 -0.031 0.000 2.235 311 N HA 0.104 4.844 4.740 -0.000 0.000 0.209 311 N C 0.657 176.156 175.510 -0.018 0.000 1.122 311 N CA 0.071 53.102 53.050 -0.033 0.000 0.845 311 N CB 0.999 39.466 38.487 -0.035 0.000 1.004 311 N HN -0.064 nan 8.380 nan 0.000 0.499 312 S N -0.030 115.667 115.700 -0.005 0.000 2.527 312 S HA 0.215 4.684 4.470 -0.000 0.000 0.227 312 S C 0.645 175.255 174.600 0.016 0.000 1.059 312 S CA -0.232 57.979 58.200 0.019 0.000 0.919 312 S CB 1.069 64.291 63.200 0.038 0.000 0.805 312 S HN 0.280 nan 8.310 nan 0.000 0.500 313 I N 3.233 123.801 120.570 -0.003 0.000 2.750 313 I HA 0.508 4.678 4.170 -0.000 0.000 0.308 313 I C -2.976 173.126 176.117 -0.024 0.000 1.016 313 I CA -2.511 58.784 61.300 -0.009 0.000 1.098 313 I CB 1.795 39.791 38.000 -0.007 0.000 1.279 313 I HN -0.115 nan 8.210 nan 0.000 0.454 314 P HA 0.203 nan 4.420 nan 0.000 0.276 314 P C -1.159 176.084 177.300 -0.095 0.000 1.243 314 P CA -0.092 62.985 63.100 -0.038 0.000 0.768 314 P CB 0.653 32.345 31.700 -0.012 0.000 0.856 315 Q N 1.919 121.647 119.800 -0.120 0.000 2.212 315 Q HA 0.208 4.548 4.340 -0.000 0.000 0.238 315 Q C 1.341 177.246 176.000 -0.159 0.000 0.955 315 Q CA -0.937 54.744 55.803 -0.203 0.000 0.906 315 Q CB 0.460 29.104 28.738 -0.156 0.000 1.215 315 Q HN 0.070 nan 8.270 nan 0.000 0.478 316 V N 1.607 121.403 119.914 -0.197 0.000 2.250 316 V HA -0.380 3.740 4.120 -0.000 0.000 0.250 316 V C 2.375 178.447 176.094 -0.037 0.000 1.060 316 V CA 2.911 65.160 62.300 -0.084 0.000 1.030 316 V CB -0.852 30.932 31.823 -0.065 0.000 0.643 316 V HN 0.918 nan 8.190 nan 0.000 0.445 317 K N -0.262 120.111 120.400 -0.044 0.000 2.362 317 K HA -0.229 4.091 4.320 -0.000 0.000 0.202 317 K C 1.387 177.999 176.600 0.020 0.000 1.045 317 K CA 2.196 58.480 56.287 -0.006 0.000 0.936 317 K CB -0.285 32.203 32.500 -0.018 0.000 0.747 317 K HN 0.415 nan 8.250 nan 0.000 0.467 318 D N 0.512 120.906 120.400 -0.009 0.000 2.301 318 D HA 0.088 4.728 4.640 -0.000 0.000 0.206 318 D C 1.836 178.175 176.300 0.065 0.000 0.979 318 D CA 0.609 54.613 54.000 0.006 0.000 0.874 318 D CB 0.125 40.902 40.800 -0.039 0.000 0.968 318 D HN 0.296 nan 8.370 nan 0.000 0.510 319 I N 0.441 121.036 120.570 0.041 0.000 2.286 319 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 319 I C 2.256 178.412 176.117 0.064 0.000 1.104 319 I CA 0.516 61.844 61.300 0.046 0.000 1.397 319 I CB -0.025 37.988 38.000 0.022 0.000 1.072 319 I HN -0.109 nan 8.210 nan 0.000 0.417 320 I N 0.412 121.020 120.570 0.063 0.000 2.127 320 I HA -0.354 3.816 4.170 -0.000 0.000 0.241 320 I C 2.502 178.674 176.117 0.091 0.000 1.075 320 I CA 1.808 63.144 61.300 0.060 0.000 1.334 320 I CB -0.394 37.639 38.000 0.055 0.000 1.040 320 I HN 0.113 nan 8.210 nan 0.000 0.405 321 F N 1.503 121.443 119.950 -0.017 0.000 2.063 321 F HA -0.367 4.160 4.527 -0.000 0.000 0.298 321 F C 2.488 178.280 175.800 -0.013 0.000 1.109 321 F CA 1.955 59.946 58.000 -0.015 0.000 1.212 321 F CB -0.347 38.644 39.000 -0.015 0.000 0.973 321 F HN 0.048 nan 8.300 nan 0.000 0.480 322 A N -0.019 122.947 122.820 0.244 0.000 2.070 322 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 322 A C 2.172 179.759 177.584 0.005 0.000 1.159 322 A CA 1.797 53.903 52.037 0.114 0.000 0.656 322 A CB -1.081 17.993 19.000 0.124 0.000 0.800 322 A HN 0.559 nan 8.150 nan 0.000 0.453 323 I N -0.815 119.752 120.570 -0.005 0.000 2.235 323 I HA -0.183 3.987 4.170 -0.000 0.000 0.241 323 I C 2.314 178.375 176.117 -0.092 0.000 1.085 323 I CA 1.031 62.309 61.300 -0.036 0.000 1.378 323 I CB -0.293 37.698 38.000 -0.015 0.000 1.076 323 I HN 0.170 nan 8.210 nan 0.000 0.415 324 K N 0.933 121.263 120.400 -0.116 0.000 2.127 324 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 324 K C 2.127 178.595 176.600 -0.220 0.000 1.047 324 K CA 1.313 57.500 56.287 -0.168 0.000 0.927 324 K CB -0.203 32.181 32.500 -0.194 0.000 0.716 324 K HN 0.247 nan 8.250 nan 0.000 0.450 325 K N 0.142 120.379 120.400 -0.272 0.000 1.984 325 K HA -0.087 4.232 4.320 -0.000 0.000 0.209 325 K C 2.389 178.916 176.600 -0.122 0.000 1.046 325 K CA 2.005 58.160 56.287 -0.219 0.000 0.934 325 K CB -0.810 31.568 32.500 -0.203 0.000 0.717 325 K HN 0.334 nan 8.250 nan 0.000 0.438 326 T N 1.011 115.515 114.554 -0.084 0.000 2.788 326 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 326 T C 2.144 176.764 174.700 -0.134 0.000 1.044 326 T CA 0.919 62.990 62.100 -0.048 0.000 1.139 326 T CB -0.403 68.472 68.868 0.013 0.000 0.867 326 T HN 0.057 nan 8.240 nan 0.000 0.454 327 L N 1.487 122.581 121.223 -0.215 0.000 2.376 327 L HA 0.098 4.438 4.340 -0.000 0.000 0.219 327 L C 1.301 178.058 176.870 -0.189 0.000 1.133 327 L CA 0.503 55.158 54.840 -0.309 0.000 0.816 327 L CB -0.764 41.140 42.059 -0.258 0.000 0.933 327 L HN 0.575 nan 8.230 nan 0.000 0.449 328 N N 0.896 119.512 118.700 -0.140 0.000 2.746 328 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 328 N C -0.563 174.888 175.510 -0.099 0.000 1.055 328 N CA 0.590 53.576 53.050 -0.108 0.000 0.699 328 N CB -0.783 37.659 38.487 -0.075 0.000 0.919 328 N HN 0.445 nan 8.380 nan 0.000 0.548 329 I N 0.000 120.505 120.570 -0.109 0.000 2.984 329 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 329 I CA 0.000 61.249 61.300 -0.085 0.000 1.566 329 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494