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 2jig_1_A DATA FIRST_RESID 36 DATA SEQUENCE EEWRGEVVHL SWSPRAFLLK NFLSDEECDY IVEKARPKMV KSSVVDNESG DATA SEQUENCE KSVDSEIRTS TGTWFAKGED SVISKIEKRV AQVTMIPLEN HEGLQVLHYH DATA SEQUENCE DGQKYEPHYD YFHDPVNAGP EHGGQRVVTM LMYLTTVEEG GETVLPNAEQ DATA SEQUENCE KVTGDGWSEc AKRGLAVKPI KGDALMFYSL KPDGSNDPAS LHGScPTLKG DATA SEQUENCE DKWSATKWIH VAPIGG 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 36 E HA 0.000 nan 4.350 nan 0.000 0.291 36 E C 0.000 176.639 176.600 0.065 0.000 1.382 36 E CA 0.000 56.411 56.400 0.018 0.000 0.976 36 E CB 0.000 29.706 29.700 0.010 0.000 0.812 37 E N 0.332 120.575 120.200 0.072 0.000 2.452 37 E HA 0.194 4.556 4.350 0.020 0.000 0.261 37 E C -1.423 175.279 176.600 0.170 0.000 0.987 37 E CA 0.510 56.980 56.400 0.118 0.000 0.926 37 E CB 0.316 30.060 29.700 0.073 0.000 0.934 37 E HN 0.349 nan 8.360 nan 0.000 0.452 38 W N 3.452 124.766 121.300 0.024 0.000 2.632 38 W HA 0.429 5.099 4.660 0.017 0.000 0.328 38 W C -0.806 175.740 176.519 0.044 0.000 1.044 38 W CA -0.971 56.386 57.345 0.020 0.000 1.225 38 W CB 1.062 30.558 29.460 0.060 0.000 1.396 38 W HN 0.297 nan 8.180 nan 0.000 0.499 39 R N 4.583 124.634 120.500 -0.747 0.000 2.409 39 R HA 0.692 5.044 4.340 0.020 0.000 0.313 39 R C -0.391 175.133 176.300 -1.293 0.000 0.953 39 R CA -0.354 55.277 56.100 -0.782 0.000 0.849 39 R CB 0.999 31.076 30.300 -0.372 0.000 1.171 39 R HN 0.819 nan 8.270 nan 0.000 0.458 40 G N 1.857 109.786 108.800 -1.451 0.000 2.488 40 G HA2 0.070 4.042 3.960 0.020 0.000 0.301 40 G HA3 0.070 4.042 3.960 0.020 0.000 0.301 40 G C -1.671 173.001 174.900 -0.379 0.000 1.339 40 G CA -0.765 43.761 45.100 -0.955 0.000 0.803 40 G HN 0.514 nan 8.290 nan 0.000 0.482 41 E N -0.339 119.870 120.200 0.015 0.000 2.290 41 E HA 0.456 4.818 4.350 0.020 0.000 0.277 41 E C -0.530 176.261 176.600 0.318 0.000 1.035 41 E CA -0.357 56.126 56.400 0.139 0.000 0.873 41 E CB 1.050 30.827 29.700 0.129 0.000 1.029 41 E HN 0.243 nan 8.360 nan 0.000 0.419 42 V N 5.386 125.463 119.914 0.272 0.000 2.398 42 V HA 0.236 4.368 4.120 0.020 0.000 0.286 42 V C -0.243 175.994 176.094 0.239 0.000 1.026 42 V CA -0.885 61.600 62.300 0.309 0.000 0.868 42 V CB 1.582 33.597 31.823 0.319 0.000 0.982 42 V HN 0.475 nan 8.190 nan 0.000 0.443 43 V N 4.604 124.646 119.914 0.213 0.000 2.350 43 V HA 0.266 4.398 4.120 0.020 0.000 0.276 43 V C 0.337 176.505 176.094 0.122 0.000 1.028 43 V CA -0.608 61.783 62.300 0.151 0.000 0.860 43 V CB 0.988 32.871 31.823 0.102 0.000 0.990 43 V HN 0.906 nan 8.190 nan 0.000 0.453 44 H N 5.487 124.558 119.070 0.003 0.000 2.899 44 H HA 0.221 4.787 4.556 0.016 0.000 0.303 44 H C 0.118 175.262 175.328 -0.307 0.000 1.042 44 H CA 0.096 55.994 56.048 -0.250 0.000 1.479 44 H CB 1.129 30.731 29.762 -0.266 0.000 1.493 44 H HN 0.628 nan 8.280 nan 0.000 0.534 45 L N 3.341 124.011 121.223 -0.922 0.000 2.316 45 L HA 0.116 4.468 4.340 0.020 0.000 0.207 45 L C 0.725 177.110 176.870 -0.808 0.000 1.070 45 L CA 0.275 54.728 54.840 -0.644 0.000 0.820 45 L CB 0.320 42.142 42.059 -0.395 0.000 0.992 45 L HN 0.434 nan 8.230 nan 0.000 0.466 46 S N -2.726 112.244 115.700 -1.216 0.000 2.552 46 S HA 0.228 4.710 4.470 0.020 0.000 0.272 46 S C -1.357 172.844 174.600 -0.665 0.000 1.150 46 S CA -0.708 57.061 58.200 -0.719 0.000 0.849 46 S CB 0.638 63.622 63.200 -0.361 0.000 1.113 46 S HN 0.223 nan 8.310 nan 0.000 0.458 47 W N 1.847 123.133 121.300 -0.023 0.000 2.907 47 W HA 0.384 5.054 4.660 0.016 0.000 0.271 47 W C 1.058 177.595 176.519 0.029 0.000 1.253 47 W CA -0.152 57.239 57.345 0.078 0.000 1.501 47 W CB 0.559 30.090 29.460 0.119 0.000 1.047 47 W HN 0.554 nan 8.180 nan 0.000 0.610 48 S N 1.809 117.626 115.700 0.196 0.000 2.653 48 S HA 0.326 4.808 4.470 0.020 0.000 0.272 48 S C -2.420 172.207 174.600 0.045 0.000 1.221 48 S CA -1.808 56.469 58.200 0.128 0.000 1.149 48 S CB 0.444 63.712 63.200 0.114 0.000 1.029 48 S HN -0.264 nan 8.310 nan 0.000 0.481 49 P HA 0.312 nan 4.420 nan 0.000 0.276 49 P C -0.886 176.472 177.300 0.097 0.000 1.261 49 P CA -0.722 62.444 63.100 0.110 0.000 0.800 49 P CB 0.630 32.401 31.700 0.118 0.000 1.066 50 R N 0.293 120.919 120.500 0.210 0.000 2.351 50 R HA 0.504 4.856 4.340 0.020 0.000 0.318 50 R C -0.015 176.384 176.300 0.166 0.000 1.055 50 R CA 0.079 56.295 56.100 0.193 0.000 0.968 50 R CB -0.115 30.413 30.300 0.381 0.000 0.974 50 R HN 0.523 nan 8.270 nan 0.000 0.439 51 A N 4.049 126.673 122.820 -0.327 0.000 2.427 51 A HA 0.696 5.028 4.320 0.020 0.000 0.298 51 A C -1.366 175.809 177.584 -0.682 0.000 1.036 51 A CA -0.674 51.224 52.037 -0.232 0.000 0.701 51 A CB 1.009 19.896 19.000 -0.189 0.000 1.250 51 A HN 0.553 nan 8.150 nan 0.000 0.412 52 F N 1.275 121.204 119.950 -0.036 0.000 2.561 52 F HA 0.575 5.117 4.527 0.026 0.000 0.313 52 F C -0.459 175.329 175.800 -0.021 0.000 1.126 52 F CA -0.677 57.301 58.000 -0.037 0.000 0.918 52 F CB 2.293 41.304 39.000 0.019 0.000 1.199 52 F HN 0.463 nan 8.300 nan 0.000 0.444 53 L N 4.436 125.747 121.223 0.147 0.000 2.265 53 L HA 0.615 4.967 4.340 0.020 0.000 0.289 53 L C -1.326 175.639 176.870 0.157 0.000 1.033 53 L CA -0.449 54.465 54.840 0.124 0.000 0.814 53 L CB 0.675 42.800 42.059 0.111 0.000 1.203 53 L HN 0.476 nan 8.230 nan 0.000 0.423 54 L N 6.227 127.500 121.223 0.082 0.000 2.259 54 L HA 0.412 4.764 4.340 0.020 0.000 0.288 54 L C 0.083 177.086 176.870 0.221 0.000 1.051 54 L CA -0.131 54.772 54.840 0.104 0.000 0.824 54 L CB 0.505 42.354 42.059 -0.350 0.000 1.206 54 L HN 0.419 nan 8.230 nan 0.000 0.429 55 K N 2.959 123.586 120.400 0.379 0.000 2.322 55 K HA 0.151 4.483 4.320 0.020 0.000 0.283 55 K C 0.338 177.194 176.600 0.427 0.000 1.042 55 K CA -0.080 56.404 56.287 0.329 0.000 0.958 55 K CB 0.186 32.843 32.500 0.262 0.000 0.984 55 K HN 0.507 nan 8.250 nan 0.000 0.473 56 N N 1.433 120.319 118.700 0.311 0.000 2.725 56 N HA -0.238 4.514 4.740 0.020 0.000 0.251 56 N C 0.180 175.931 175.510 0.403 0.000 1.031 56 N CA 0.351 53.581 53.050 0.300 0.000 0.720 56 N CB -1.325 37.312 38.487 0.251 0.000 0.930 56 N HN 0.564 nan 8.380 nan 0.000 0.543 57 F N 0.308 120.310 119.950 0.088 0.000 2.206 57 F HA 0.195 4.734 4.527 0.020 0.000 0.298 57 F C 0.689 176.429 175.800 -0.100 0.000 1.090 57 F CA 0.904 58.765 58.000 -0.232 0.000 1.323 57 F CB 0.336 39.044 39.000 -0.487 0.000 1.028 57 F HN 0.093 nan 8.300 nan 0.000 0.492 58 L N 0.282 121.490 121.223 -0.024 0.000 2.334 58 L HA 0.354 4.706 4.340 0.020 0.000 0.273 58 L C 0.457 177.331 176.870 0.006 0.000 1.013 58 L CA -1.105 53.689 54.840 -0.078 0.000 0.816 58 L CB 1.683 43.745 42.059 0.004 0.000 1.278 58 L HN -0.037 nan 8.230 nan 0.000 0.431 59 S N -0.881 114.807 115.700 -0.020 0.000 2.614 59 S HA 0.119 4.601 4.470 0.020 0.000 0.265 59 S C 0.440 175.050 174.600 0.016 0.000 1.303 59 S CA -0.679 57.525 58.200 0.006 0.000 1.000 59 S CB 1.189 64.378 63.200 -0.017 0.000 0.935 59 S HN 0.592 nan 8.310 nan 0.000 0.551 60 D N 1.052 121.464 120.400 0.022 0.000 2.144 60 D HA -0.075 4.577 4.640 0.020 0.000 0.199 60 D C 1.772 178.077 176.300 0.009 0.000 0.984 60 D CA 1.466 55.479 54.000 0.021 0.000 0.834 60 D CB -0.370 40.442 40.800 0.019 0.000 0.955 60 D HN 0.711 nan 8.370 nan 0.000 0.465 61 E N 0.892 121.092 120.200 -0.000 0.000 2.077 61 E HA -0.144 4.217 4.350 0.020 0.000 0.193 61 E C 2.018 178.625 176.600 0.011 0.000 0.989 61 E CA 0.875 57.275 56.400 -0.001 0.000 0.800 61 E CB -0.132 29.558 29.700 -0.018 0.000 0.746 61 E HN 0.413 nan 8.360 nan 0.000 0.452 62 E N -0.313 119.878 120.200 -0.015 0.000 2.072 62 E HA -0.162 4.200 4.350 0.020 0.000 0.191 62 E C 2.078 178.702 176.600 0.041 0.000 0.985 62 E CA 1.134 57.524 56.400 -0.017 0.000 0.801 62 E CB -0.157 29.503 29.700 -0.066 0.000 0.750 62 E HN 0.277 nan 8.360 nan 0.000 0.452 63 C N 1.305 120.623 119.300 0.030 0.000 2.432 63 C HA -0.131 4.341 4.460 0.020 0.000 0.277 63 C C 2.183 177.166 174.990 -0.010 0.000 1.249 63 C CA 0.710 59.748 59.018 0.034 0.000 1.725 63 C CB -0.721 27.047 27.740 0.047 0.000 2.028 63 C HN 0.448 nan 8.230 nan 0.000 0.477 64 D N -0.820 119.568 120.400 -0.020 0.000 2.144 64 D HA -0.117 4.535 4.640 0.020 0.000 0.200 64 D C 1.717 177.970 176.300 -0.078 0.000 0.978 64 D CA 1.071 55.025 54.000 -0.077 0.000 0.833 64 D CB -0.573 40.196 40.800 -0.052 0.000 0.961 64 D HN 0.642 nan 8.370 nan 0.000 0.470 65 Y N 1.342 121.569 120.300 -0.123 0.000 2.128 65 Y HA -0.207 4.355 4.550 0.019 0.000 0.284 65 Y C 2.148 177.957 175.900 -0.151 0.000 1.154 65 Y CA 1.494 59.515 58.100 -0.131 0.000 1.149 65 Y CB -0.313 38.073 38.460 -0.122 0.000 0.976 65 Y HN -0.088 nan 8.280 nan 0.000 0.505 66 I N -1.189 119.404 120.570 0.038 0.000 2.179 66 I HA -0.308 3.874 4.170 0.020 0.000 0.242 66 I C 2.244 178.305 176.117 -0.093 0.000 1.088 66 I CA 1.240 62.531 61.300 -0.014 0.000 1.357 66 I CB -0.627 37.427 38.000 0.090 0.000 1.051 66 I HN 0.093 nan 8.210 nan 0.000 0.409 67 V N 0.660 120.438 119.914 -0.227 0.000 2.255 67 V HA -0.257 3.875 4.120 0.020 0.000 0.247 67 V C 2.518 178.291 176.094 -0.536 0.000 1.051 67 V CA 1.823 63.770 62.300 -0.588 0.000 1.018 67 V CB -0.641 30.638 31.823 -0.906 0.000 0.641 67 V HN 0.402 nan 8.190 nan 0.000 0.445 68 E N -0.029 119.935 120.200 -0.395 0.000 2.150 68 E HA -0.213 4.149 4.350 0.020 0.000 0.193 68 E C 2.167 178.615 176.600 -0.253 0.000 0.985 68 E CA 1.089 57.301 56.400 -0.314 0.000 0.814 68 E CB -0.237 29.301 29.700 -0.270 0.000 0.752 68 E HN 0.581 nan 8.360 nan 0.000 0.466 69 K N 0.417 120.640 120.400 -0.295 0.000 2.103 69 K HA -0.011 4.321 4.320 0.020 0.000 0.204 69 K C 1.980 178.665 176.600 0.141 0.000 1.052 69 K CA 0.993 57.170 56.287 -0.184 0.000 0.945 69 K CB 0.052 32.292 32.500 -0.433 0.000 0.722 69 K HN 0.050 nan 8.250 nan 0.000 0.443 70 A N 1.221 124.158 122.820 0.196 0.000 1.930 70 A HA -0.092 4.240 4.320 0.020 0.000 0.215 70 A C 2.053 179.726 177.584 0.149 0.000 1.176 70 A CA 0.899 53.080 52.037 0.240 0.000 0.632 70 A CB -0.444 18.754 19.000 0.329 0.000 0.819 70 A HN 0.309 nan 8.150 nan 0.000 0.445 71 R N 0.228 120.767 120.500 0.065 0.000 2.112 71 R HA -0.150 4.202 4.340 0.020 0.000 0.242 71 R C -0.804 175.567 176.300 0.117 0.000 1.137 71 R CA 2.165 58.348 56.100 0.139 0.000 0.944 71 R CB -1.160 29.113 30.300 -0.044 0.000 0.857 71 R HN 0.443 nan 8.270 nan 0.000 0.435 72 P HA -0.065 nan 4.420 nan 0.000 0.230 72 P C 0.015 177.334 177.300 0.031 0.000 1.158 72 P CA 1.296 64.418 63.100 0.035 0.000 0.769 72 P CB 0.073 31.779 31.700 0.009 0.000 0.807 73 K N -1.474 118.943 120.400 0.028 0.000 2.367 73 K HA 0.180 4.512 4.320 0.020 0.000 0.194 73 K C 0.775 177.374 176.600 -0.001 0.000 1.027 73 K CA -0.108 56.172 56.287 -0.011 0.000 1.075 73 K CB 0.023 32.471 32.500 -0.086 0.000 0.845 73 K HN 0.064 nan 8.250 nan 0.000 0.529 74 M N 2.213 121.839 119.600 0.043 0.000 2.238 74 M HA 0.062 4.554 4.480 0.020 0.000 0.350 74 M C 0.034 176.337 176.300 0.004 0.000 1.321 74 M CA 0.072 55.391 55.300 0.031 0.000 1.097 74 M CB 0.177 32.820 32.600 0.072 0.000 1.713 74 M HN -0.158 nan 8.290 nan 0.000 0.455 75 V N 1.053 120.955 119.914 -0.019 0.000 2.823 75 V HA 0.635 4.767 4.120 0.020 0.000 0.312 75 V C -0.187 175.871 176.094 -0.060 0.000 1.072 75 V CA -1.513 60.771 62.300 -0.026 0.000 0.937 75 V CB 1.803 33.621 31.823 -0.008 0.000 1.013 75 V HN 0.771 nan 8.190 nan 0.000 0.430 76 K N 2.364 122.727 120.400 -0.062 0.000 2.524 76 K HA 0.164 4.496 4.320 0.020 0.000 0.279 76 K C 0.345 176.890 176.600 -0.092 0.000 0.993 76 K CA 0.825 57.060 56.287 -0.086 0.000 1.030 76 K CB 0.328 32.790 32.500 -0.063 0.000 0.891 76 K HN 0.938 nan 8.250 nan 0.000 0.488 77 S N 2.402 118.024 115.700 -0.129 0.000 2.525 77 S HA 0.203 4.685 4.470 0.020 0.000 0.285 77 S C -0.486 174.053 174.600 -0.102 0.000 1.283 77 S CA -0.061 58.058 58.200 -0.136 0.000 1.072 77 S CB -0.046 63.032 63.200 -0.204 0.000 0.867 77 S HN 0.687 nan 8.310 nan 0.000 0.492 78 S N 1.935 117.587 115.700 -0.081 0.000 2.588 78 S HA 0.835 5.317 4.470 0.020 0.000 0.275 78 S C -0.698 173.869 174.600 -0.054 0.000 1.130 78 S CA -0.855 57.309 58.200 -0.060 0.000 0.855 78 S CB 1.330 64.504 63.200 -0.042 0.000 1.116 78 S HN 0.790 nan 8.310 nan 0.000 0.472 79 V N -1.140 118.748 119.914 -0.044 0.000 3.130 79 V HA 0.855 4.987 4.120 0.020 0.000 0.310 79 V C -0.710 175.370 176.094 -0.025 0.000 1.158 79 V CA -1.004 61.274 62.300 -0.036 0.000 1.029 79 V CB 1.427 33.227 31.823 -0.039 0.000 1.057 79 V HN 0.834 nan 8.190 nan 0.000 0.436 80 V N 1.960 121.863 119.914 -0.018 0.000 2.406 80 V HA 0.290 4.422 4.120 0.020 0.000 0.272 80 V C 0.057 176.143 176.094 -0.013 0.000 1.043 80 V CA 0.137 62.428 62.300 -0.014 0.000 0.915 80 V CB 0.929 32.745 31.823 -0.011 0.000 0.988 80 V HN 1.106 nan 8.190 nan 0.000 0.466 81 D N 4.613 125.005 120.400 -0.012 0.000 2.371 81 D HA 0.069 4.721 4.640 0.020 0.000 0.256 81 D C 1.190 177.485 176.300 -0.008 0.000 1.193 81 D CA 0.000 53.994 54.000 -0.010 0.000 0.881 81 D CB 0.783 41.578 40.800 -0.010 0.000 1.143 81 D HN 0.420 nan 8.370 nan 0.000 0.473 82 N N 3.116 121.812 118.700 -0.007 0.000 2.069 82 N HA -0.166 4.586 4.740 0.020 0.000 0.191 82 N C 1.242 176.748 175.510 -0.006 0.000 1.031 82 N CA 0.928 53.974 53.050 -0.007 0.000 0.852 82 N CB -0.061 38.423 38.487 -0.006 0.000 1.018 82 N HN 0.622 nan 8.380 nan 0.000 0.423 83 E N 0.201 120.398 120.200 -0.005 0.000 2.023 83 E HA -0.127 4.235 4.350 0.020 0.000 0.196 83 E C 1.845 178.442 176.600 -0.005 0.000 1.003 83 E CA 1.687 58.084 56.400 -0.005 0.000 0.809 83 E CB -0.030 29.668 29.700 -0.004 0.000 0.755 83 E HN 0.455 nan 8.360 nan 0.000 0.449 84 S N -1.076 114.620 115.700 -0.005 0.000 2.496 84 S HA 0.091 4.573 4.470 0.020 0.000 0.224 84 S C 1.502 176.099 174.600 -0.006 0.000 0.996 84 S CA 0.605 58.802 58.200 -0.005 0.000 0.927 84 S CB 0.510 63.707 63.200 -0.006 0.000 0.774 84 S HN 0.399 nan 8.310 nan 0.000 0.524 85 G N 1.181 109.977 108.800 -0.006 0.000 2.246 85 G HA2 -0.248 3.723 3.960 0.020 0.000 0.273 85 G HA3 -0.248 3.723 3.960 0.020 0.000 0.273 85 G C -0.227 174.669 174.900 -0.007 0.000 1.055 85 G CA 0.411 45.507 45.100 -0.007 0.000 0.851 85 G HN 0.625 nan 8.290 nan 0.000 0.500 86 K N -0.212 120.183 120.400 -0.007 0.000 2.328 86 K HA 0.619 4.951 4.320 0.020 0.000 0.246 86 K C 0.029 176.623 176.600 -0.010 0.000 0.955 86 K CA -0.727 55.556 56.287 -0.008 0.000 0.817 86 K CB 1.650 34.145 32.500 -0.007 0.000 1.208 86 K HN 0.095 nan 8.250 nan 0.000 0.432 87 S N 1.227 116.921 115.700 -0.010 0.000 2.548 87 S HA 0.320 4.802 4.470 0.020 0.000 0.277 87 S C -0.310 174.281 174.600 -0.015 0.000 1.315 87 S CA -0.850 57.342 58.200 -0.013 0.000 1.050 87 S CB 0.590 63.783 63.200 -0.012 0.000 0.918 87 S HN 0.408 nan 8.310 nan 0.000 0.497 88 V N -0.152 119.751 119.914 -0.019 0.000 3.007 88 V HA 0.561 4.693 4.120 0.020 0.000 0.311 88 V C -0.958 175.118 176.094 -0.029 0.000 1.120 88 V CA -1.406 60.881 62.300 -0.021 0.000 0.980 88 V CB 1.691 33.502 31.823 -0.018 0.000 1.033 88 V HN 0.543 nan 8.190 nan 0.000 0.429 89 D N 2.343 122.725 120.400 -0.031 0.000 2.493 89 D HA 0.177 4.829 4.640 0.020 0.000 0.240 89 D C 0.547 176.819 176.300 -0.046 0.000 1.142 89 D CA 0.819 54.794 54.000 -0.042 0.000 0.872 89 D CB 1.305 42.081 40.800 -0.039 0.000 1.173 89 D HN 0.849 nan 8.370 nan 0.000 0.467 90 S N 1.456 117.117 115.700 -0.064 0.000 2.552 90 S HA -0.054 4.428 4.470 0.020 0.000 0.289 90 S C 0.974 175.540 174.600 -0.057 0.000 1.304 90 S CA -0.063 58.095 58.200 -0.070 0.000 1.063 90 S CB 0.412 63.544 63.200 -0.113 0.000 0.848 90 S HN 0.316 nan 8.310 nan 0.000 0.499 91 E N 3.326 123.505 120.200 -0.036 0.000 2.479 91 E HA 0.166 4.528 4.350 0.020 0.000 0.193 91 E C 0.977 177.574 176.600 -0.005 0.000 1.049 91 E CA 0.196 56.585 56.400 -0.019 0.000 0.870 91 E CB 0.201 29.896 29.700 -0.007 0.000 0.944 91 E HN 0.686 nan 8.360 nan 0.000 0.492 92 I N -0.282 120.278 120.570 -0.017 0.000 3.136 92 I HA 0.073 4.254 4.170 0.020 0.000 0.262 92 I C 1.214 177.330 176.117 -0.001 0.000 1.132 92 I CA 0.046 61.368 61.300 0.036 0.000 1.450 92 I CB 0.456 38.493 38.000 0.062 0.000 1.315 92 I HN -0.172 nan 8.210 nan 0.000 0.460 93 R N 1.869 122.219 120.500 -0.250 0.000 2.288 93 R HA 0.222 4.574 4.340 0.020 0.000 0.326 93 R C 0.303 176.433 176.300 -0.283 0.000 0.959 93 R CA 0.076 55.861 56.100 -0.526 0.000 0.834 93 R CB 0.849 30.459 30.300 -1.150 0.000 1.157 93 R HN 0.181 nan 8.270 nan 0.000 0.470 94 T N -0.759 113.703 114.554 -0.154 0.000 3.092 94 T HA 0.062 4.424 4.350 0.020 0.000 0.258 94 T C 0.793 175.394 174.700 -0.165 0.000 1.031 94 T CA -0.152 61.879 62.100 -0.115 0.000 0.925 94 T CB 0.100 68.946 68.868 -0.036 0.000 1.036 94 T HN 0.452 nan 8.240 nan 0.000 0.544 95 S N 2.175 117.685 115.700 -0.316 0.000 2.606 95 S HA 0.383 4.865 4.470 0.020 0.000 0.257 95 S C 0.623 174.988 174.600 -0.391 0.000 1.327 95 S CA -0.229 57.653 58.200 -0.529 0.000 0.984 95 S CB 0.280 62.823 63.200 -1.095 0.000 0.941 95 S HN 0.647 nan 8.310 nan 0.000 0.576 96 T N -2.033 112.272 114.554 -0.415 0.000 2.874 96 T HA 0.710 5.072 4.350 0.020 0.000 0.281 96 T C 0.312 174.851 174.700 -0.269 0.000 0.994 96 T CA -0.267 61.664 62.100 -0.283 0.000 1.015 96 T CB 0.781 69.515 68.868 -0.224 0.000 1.028 96 T HN 1.297 nan 8.240 nan 0.000 0.523 97 G N -0.787 107.923 108.800 -0.151 0.000 2.698 97 G HA2 0.588 4.560 3.960 0.020 0.000 0.293 97 G HA3 0.588 4.560 3.960 0.020 0.000 0.293 97 G C -1.126 173.762 174.900 -0.020 0.000 1.437 97 G CA -0.514 44.531 45.100 -0.092 0.000 0.852 97 G HN 0.931 nan 8.290 nan 0.000 0.499 98 T N -0.256 114.303 114.554 0.007 0.000 2.731 98 T HA 0.769 5.131 4.350 0.020 0.000 0.300 98 T C -1.920 172.820 174.700 0.068 0.000 1.283 98 T CA -0.607 61.497 62.100 0.005 0.000 1.005 98 T CB 1.318 70.084 68.868 -0.171 0.000 1.420 98 T HN 1.163 nan 8.240 nan 0.000 0.503 99 W N 1.355 122.491 121.300 -0.273 0.000 3.033 99 W HA 0.750 5.422 4.660 0.019 0.000 0.336 99 W C -2.659 173.607 176.519 -0.422 0.000 1.173 99 W CA -1.567 55.651 57.345 -0.211 0.000 1.185 99 W CB 0.196 29.656 29.460 -0.001 0.000 1.425 99 W HN 0.481 nan 8.180 nan 0.000 0.536 100 F N 1.986 121.932 119.950 -0.008 0.000 2.508 100 F HA 0.653 5.192 4.527 0.019 0.000 0.325 100 F C 0.883 176.675 175.800 -0.013 0.000 1.090 100 F CA -1.057 56.809 58.000 -0.223 0.000 0.945 100 F CB 1.655 40.611 39.000 -0.074 0.000 1.156 100 F HN 0.538 nan 8.300 nan 0.000 0.463 101 A N 2.703 125.535 122.820 0.019 0.000 2.445 101 A HA 0.250 4.582 4.320 0.020 0.000 0.242 101 A C 0.222 177.952 177.584 0.244 0.000 1.075 101 A CA -0.563 51.636 52.037 0.271 0.000 0.777 101 A CB 0.113 19.213 19.000 0.166 0.000 1.013 101 A HN 0.790 nan 8.150 nan 0.000 0.493 102 K N 0.947 121.498 120.400 0.253 0.000 2.447 102 K HA 0.299 4.631 4.320 0.020 0.000 0.281 102 K C 1.135 177.793 176.600 0.097 0.000 1.031 102 K CA 1.188 57.566 56.287 0.151 0.000 1.019 102 K CB -0.149 32.423 32.500 0.120 0.000 0.918 102 K HN 1.640 nan 8.250 nan 0.000 0.476 103 G N 3.167 111.999 108.800 0.054 0.000 2.148 103 G HA2 -0.314 3.658 3.960 0.020 0.000 0.254 103 G HA3 -0.314 3.658 3.960 0.020 0.000 0.254 103 G C 0.639 175.550 174.900 0.019 0.000 0.981 103 G CA 0.651 45.765 45.100 0.023 0.000 0.670 103 G HN 0.847 nan 8.290 nan 0.000 0.528 104 E N 1.080 121.297 120.200 0.029 0.000 2.113 104 E HA -0.084 4.277 4.350 0.020 0.000 0.210 104 E C 1.184 177.772 176.600 -0.019 0.000 1.040 104 E CA 2.635 59.041 56.400 0.011 0.000 0.847 104 E CB 0.002 29.704 29.700 0.005 0.000 0.755 104 E HN 0.880 nan 8.360 nan 0.000 0.459 105 D N -3.502 116.873 120.400 -0.042 0.000 2.692 105 D HA 0.117 4.769 4.640 0.020 0.000 0.303 105 D C 0.612 176.873 176.300 -0.066 0.000 1.278 105 D CA 0.140 54.114 54.000 -0.043 0.000 0.852 105 D CB 0.260 41.044 40.800 -0.027 0.000 1.375 105 D HN -0.027 nan 8.370 nan 0.000 0.453 106 S N -0.563 115.092 115.700 -0.075 0.000 2.356 106 S HA -0.152 4.329 4.470 0.020 0.000 0.223 106 S C 1.922 176.429 174.600 -0.155 0.000 1.032 106 S CA 1.614 59.755 58.200 -0.098 0.000 1.005 106 S CB -0.918 62.227 63.200 -0.090 0.000 0.867 106 S HN 0.356 nan 8.310 nan 0.000 0.449 107 V N 2.066 121.831 119.914 -0.248 0.000 2.295 107 V HA -0.130 4.002 4.120 0.020 0.000 0.246 107 V C 2.523 178.451 176.094 -0.277 0.000 1.049 107 V CA 2.000 64.066 62.300 -0.390 0.000 1.024 107 V CB -0.783 30.497 31.823 -0.906 0.000 0.648 107 V HN 0.464 nan 8.190 nan 0.000 0.447 108 I N -0.116 120.332 120.570 -0.203 0.000 2.226 108 I HA -0.229 3.953 4.170 0.020 0.000 0.245 108 I C 2.600 178.667 176.117 -0.083 0.000 1.100 108 I CA 1.575 62.803 61.300 -0.120 0.000 1.374 108 I CB -0.363 37.569 38.000 -0.115 0.000 1.057 108 I HN 0.219 nan 8.210 nan 0.000 0.413 109 S N 0.340 115.991 115.700 -0.081 0.000 2.374 109 S HA -0.301 4.181 4.470 0.020 0.000 0.227 109 S C 1.983 176.542 174.600 -0.069 0.000 1.037 109 S CA 1.844 60.007 58.200 -0.061 0.000 1.024 109 S CB -0.314 62.852 63.200 -0.057 0.000 0.861 109 S HN 0.407 nan 8.310 nan 0.000 0.456 110 K N 1.106 121.451 120.400 -0.092 0.000 2.002 110 K HA -0.042 4.290 4.320 0.020 0.000 0.209 110 K C 1.990 178.536 176.600 -0.091 0.000 1.048 110 K CA 1.417 57.648 56.287 -0.093 0.000 0.930 110 K CB -0.341 32.088 32.500 -0.118 0.000 0.714 110 K HN 0.289 nan 8.250 nan 0.000 0.438 111 I N 1.510 122.018 120.570 -0.103 0.000 2.208 111 I HA -0.285 3.897 4.170 0.020 0.000 0.245 111 I C 2.218 178.328 176.117 -0.011 0.000 1.097 111 I CA 1.589 62.836 61.300 -0.089 0.000 1.363 111 I CB -0.287 37.672 38.000 -0.069 0.000 1.051 111 I HN 0.326 nan 8.210 nan 0.000 0.413 112 E N 0.770 120.964 120.200 -0.011 0.000 2.110 112 E HA -0.245 4.117 4.350 0.020 0.000 0.193 112 E C 2.166 178.743 176.600 -0.038 0.000 0.988 112 E CA 1.161 57.561 56.400 0.000 0.000 0.804 112 E CB -0.053 29.636 29.700 -0.018 0.000 0.745 112 E HN 0.466 nan 8.360 nan 0.000 0.458 113 K N 0.525 120.897 120.400 -0.046 0.000 2.097 113 K HA -0.113 4.219 4.320 0.020 0.000 0.205 113 K C 2.231 178.837 176.600 0.010 0.000 1.050 113 K CA 0.757 57.018 56.287 -0.043 0.000 0.938 113 K CB -0.065 32.411 32.500 -0.040 0.000 0.718 113 K HN -0.042 nan 8.250 nan 0.000 0.442 114 R N 0.851 121.363 120.500 0.019 0.000 2.081 114 R HA -0.124 4.228 4.340 0.020 0.000 0.235 114 R C 2.020 178.467 176.300 0.245 0.000 1.131 114 R CA 1.209 57.352 56.100 0.071 0.000 0.960 114 R CB -0.169 30.056 30.300 -0.124 0.000 0.856 114 R HN -0.005 nan 8.270 nan 0.000 0.436 115 V N 1.012 121.094 119.914 0.280 0.000 2.343 115 V HA -0.233 3.899 4.120 0.020 0.000 0.247 115 V C 2.472 178.695 176.094 0.214 0.000 1.051 115 V CA 1.889 64.346 62.300 0.263 0.000 1.036 115 V CB -0.654 31.296 31.823 0.212 0.000 0.654 115 V HN 0.537 nan 8.190 nan 0.000 0.451 116 A N -0.922 121.993 122.820 0.158 0.000 1.902 116 A HA -0.247 4.085 4.320 0.020 0.000 0.217 116 A C 2.191 179.845 177.584 0.117 0.000 1.181 116 A CA 1.618 53.725 52.037 0.117 0.000 0.623 116 A CB -0.446 18.477 19.000 -0.128 0.000 0.818 116 A HN 0.516 nan 8.150 nan 0.000 0.443 117 Q N -0.255 119.609 119.800 0.107 0.000 2.050 117 Q HA -0.139 4.213 4.340 0.020 0.000 0.202 117 Q C 2.453 178.532 176.000 0.133 0.000 0.980 117 Q CA 2.131 58.004 55.803 0.116 0.000 0.840 117 Q CB -1.053 27.765 28.738 0.133 0.000 0.898 117 Q HN 0.770 nan 8.270 nan 0.000 0.424 118 V N -1.173 118.832 119.914 0.152 0.000 2.667 118 V HA -0.085 4.047 4.120 0.020 0.000 0.252 118 V C 2.113 178.222 176.094 0.025 0.000 1.065 118 V CA 1.946 64.314 62.300 0.113 0.000 1.083 118 V CB -1.311 30.557 31.823 0.076 0.000 0.692 118 V HN 0.391 nan 8.190 nan 0.000 0.468 119 T N -3.527 111.035 114.554 0.014 0.000 3.067 119 T HA 0.161 4.523 4.350 0.020 0.000 0.257 119 T C 1.175 175.909 174.700 0.055 0.000 1.105 119 T CA 0.720 62.814 62.100 -0.010 0.000 1.104 119 T CB -0.421 68.402 68.868 -0.076 0.000 0.925 119 T HN 0.459 nan 8.240 nan 0.000 0.498 120 M N 0.062 119.710 119.600 0.081 0.000 2.732 120 M HA -0.112 4.380 4.480 0.020 0.000 0.207 120 M C -0.963 175.394 176.300 0.095 0.000 0.513 120 M CA 0.453 55.803 55.300 0.083 0.000 0.652 120 M CB -1.731 30.912 32.600 0.071 0.000 2.410 120 M HN 0.425 nan 8.290 nan 0.000 0.660 121 I N 0.910 121.560 120.570 0.132 0.000 2.466 121 I HA 0.450 4.632 4.170 0.020 0.000 0.289 121 I C -1.905 174.357 176.117 0.243 0.000 1.026 121 I CA -2.059 59.337 61.300 0.160 0.000 1.078 121 I CB 2.109 40.177 38.000 0.114 0.000 1.249 121 I HN -0.177 nan 8.210 nan 0.000 0.429 122 P HA 0.114 nan 4.420 nan 0.000 0.271 122 P C 0.910 178.229 177.300 0.031 0.000 1.218 122 P CA -0.233 62.908 63.100 0.068 0.000 0.780 122 P CB 1.289 33.018 31.700 0.049 0.000 0.901 123 L N 1.187 122.306 121.223 -0.174 0.000 2.137 123 L HA -0.251 4.101 4.340 0.020 0.000 0.213 123 L C 2.116 178.937 176.870 -0.080 0.000 1.085 123 L CA 1.766 56.402 54.840 -0.340 0.000 0.760 123 L CB -0.646 41.270 42.059 -0.239 0.000 0.893 123 L HN 0.385 nan 8.230 nan 0.000 0.434 124 E N -0.167 120.030 120.200 -0.005 0.000 2.265 124 E HA -0.168 4.194 4.350 0.020 0.000 0.196 124 E C 1.475 178.096 176.600 0.035 0.000 0.996 124 E CA 0.830 57.238 56.400 0.015 0.000 0.832 124 E CB -0.167 29.544 29.700 0.018 0.000 0.756 124 E HN 0.459 nan 8.360 nan 0.000 0.491 125 N N -0.362 118.412 118.700 0.124 0.000 2.336 125 N HA -0.007 4.745 4.740 0.020 0.000 0.189 125 N C -0.430 175.138 175.510 0.097 0.000 1.113 125 N CA 0.243 53.358 53.050 0.108 0.000 0.858 125 N CB 0.173 38.749 38.487 0.149 0.000 0.970 125 N HN 0.321 nan 8.380 nan 0.000 0.471 126 H N 0.656 119.688 119.070 -0.063 0.000 2.473 126 H HA 0.214 4.782 4.556 0.020 0.000 0.327 126 H C 0.063 175.337 175.328 -0.092 0.000 1.105 126 H CA -0.458 55.570 56.048 -0.033 0.000 1.280 126 H CB 1.451 31.213 29.762 -0.001 0.000 1.450 126 H HN 0.099 nan 8.280 nan 0.000 0.492 127 E N 1.316 121.554 120.200 0.063 0.000 2.391 127 E HA 0.138 4.500 4.350 0.020 0.000 0.255 127 E C 0.655 177.360 176.600 0.175 0.000 1.187 127 E CA -0.614 55.811 56.400 0.042 0.000 0.941 127 E CB 0.772 30.623 29.700 0.251 0.000 1.010 127 E HN 0.657 nan 8.360 nan 0.000 0.458 128 G N 0.206 109.162 108.800 0.259 0.000 2.651 128 G HA2 0.245 4.217 3.960 0.020 0.000 0.260 128 G HA3 0.245 4.217 3.960 0.020 0.000 0.260 128 G C -0.315 174.766 174.900 0.301 0.000 1.216 128 G CA -0.680 44.612 45.100 0.320 0.000 0.913 128 G HN 0.298 nan 8.290 nan 0.000 0.535 129 L N 0.137 121.534 121.223 0.290 0.000 2.462 129 L HA 0.137 4.488 4.340 0.020 0.000 0.272 129 L C 0.555 177.560 176.870 0.226 0.000 1.166 129 L CA -0.108 54.865 54.840 0.222 0.000 0.880 129 L CB 0.915 43.144 42.059 0.283 0.000 1.142 129 L HN 0.472 nan 8.230 nan 0.000 0.473 130 Q N 3.169 122.997 119.800 0.047 0.000 2.322 130 Q HA 0.375 4.727 4.340 0.020 0.000 0.256 130 Q C -1.168 174.856 176.000 0.039 0.000 0.960 130 Q CA -0.320 55.507 55.803 0.040 0.000 0.934 130 Q CB 1.345 29.976 28.738 -0.179 0.000 1.200 130 Q HN 0.409 nan 8.270 nan 0.000 0.435 131 V N 6.268 126.240 119.914 0.096 0.000 2.427 131 V HA 0.495 4.627 4.120 0.020 0.000 0.286 131 V C -0.236 175.910 176.094 0.086 0.000 1.034 131 V CA -0.618 61.770 62.300 0.148 0.000 0.893 131 V CB 1.104 33.075 31.823 0.248 0.000 0.982 131 V HN 0.732 nan 8.190 nan 0.000 0.452 132 L N 4.185 125.450 121.223 0.070 0.000 2.341 132 L HA 0.648 5.000 4.340 0.020 0.000 0.267 132 L C -0.498 176.218 176.870 -0.257 0.000 1.009 132 L CA -0.673 54.078 54.840 -0.148 0.000 0.819 132 L CB 2.152 44.066 42.059 -0.241 0.000 1.323 132 L HN 0.700 nan 8.230 nan 0.000 0.425 133 H N 1.375 120.005 119.070 -0.734 0.000 2.744 133 H HA 0.453 5.021 4.556 0.019 0.000 0.339 133 H C -1.831 173.063 175.328 -0.723 0.000 1.004 133 H CA -0.572 54.847 56.048 -1.048 0.000 1.257 133 H CB 1.445 30.100 29.762 -1.845 0.000 1.552 133 H HN 0.472 nan 8.280 nan 0.000 0.522 134 Y N 4.065 124.124 120.300 -0.401 0.000 2.429 134 Y HA 0.349 4.912 4.550 0.022 0.000 0.342 134 Y C 0.301 176.047 175.900 -0.257 0.000 1.004 134 Y CA -0.605 57.304 58.100 -0.319 0.000 1.075 134 Y CB 1.429 39.836 38.460 -0.088 0.000 1.214 134 Y HN 0.722 nan 8.280 nan 0.000 0.455 135 H N -1.937 117.028 119.070 -0.176 0.000 2.948 135 H HA 0.399 4.967 4.556 0.019 0.000 0.315 135 H C -1.238 174.058 175.328 -0.052 0.000 1.360 135 H CA -1.359 54.645 56.048 -0.072 0.000 1.125 135 H CB 1.700 31.435 29.762 -0.045 0.000 1.844 135 H HN 0.472 nan 8.280 nan 0.000 0.529 136 D N 0.181 120.544 120.400 -0.062 0.000 2.772 136 D HA -0.163 4.489 4.640 0.020 0.000 0.233 136 D C 1.298 177.565 176.300 -0.055 0.000 1.143 136 D CA 2.365 56.271 54.000 -0.158 0.000 0.700 136 D CB -1.624 38.946 40.800 -0.384 0.000 1.076 136 D HN 1.238 nan 8.370 nan 0.000 0.430 137 G N -0.951 107.848 108.800 -0.002 0.000 2.213 137 G HA2 -0.343 3.629 3.960 0.020 0.000 0.236 137 G HA3 -0.343 3.629 3.960 0.020 0.000 0.236 137 G C 0.302 175.227 174.900 0.042 0.000 0.991 137 G CA 0.288 45.395 45.100 0.011 0.000 0.629 137 G HN 0.496 nan 8.290 nan 0.000 0.517 138 Q N 0.782 120.629 119.800 0.077 0.000 2.386 138 Q HA 0.459 4.811 4.340 0.020 0.000 0.282 138 Q C 0.608 176.751 176.000 0.238 0.000 1.050 138 Q CA 1.147 57.034 55.803 0.139 0.000 0.918 138 Q CB 0.469 29.283 28.738 0.126 0.000 1.266 138 Q HN 0.755 nan 8.270 nan 0.000 0.423 139 K N 0.107 120.673 120.400 0.277 0.000 2.466 139 K HA 0.509 4.841 4.320 0.020 0.000 0.277 139 K C -1.748 175.093 176.600 0.402 0.000 1.039 139 K CA -0.981 55.441 56.287 0.225 0.000 0.904 139 K CB 1.182 33.750 32.500 0.114 0.000 1.506 139 K HN 0.406 nan 8.250 nan 0.000 0.441 140 Y N 1.455 121.869 120.300 0.191 0.000 2.322 140 Y HA 0.273 4.835 4.550 0.021 0.000 0.324 140 Y C -0.948 175.020 175.900 0.112 0.000 1.027 140 Y CA -1.401 56.820 58.100 0.202 0.000 1.179 140 Y CB 1.357 40.013 38.460 0.327 0.000 1.136 140 Y HN 0.655 nan 8.280 nan 0.000 0.449 141 E N 6.369 126.808 120.200 0.398 0.000 2.481 141 E HA 0.069 4.431 4.350 0.020 0.000 0.263 141 E C -2.404 174.244 176.600 0.081 0.000 0.992 141 E CA -1.369 55.135 56.400 0.173 0.000 0.938 141 E CB 0.295 30.076 29.700 0.135 0.000 0.933 141 E HN 0.402 nan 8.360 nan 0.000 0.453 142 P HA -0.038 nan 4.420 nan 0.000 0.264 142 P C -0.419 176.666 177.300 -0.358 0.000 1.183 142 P CA 0.932 63.814 63.100 -0.363 0.000 0.763 142 P CB 0.408 31.918 31.700 -0.316 0.000 0.807 143 H N 0.326 118.993 119.070 -0.672 0.000 2.905 143 H HA 0.390 4.958 4.556 0.021 0.000 0.280 143 H C -1.414 173.428 175.328 -0.811 0.000 1.445 143 H CA -0.705 54.996 56.048 -0.578 0.000 1.165 143 H CB 0.267 29.775 29.762 -0.425 0.000 1.857 143 H HN 0.214 nan 8.280 nan 0.000 0.567 144 Y N -0.079 120.091 120.300 -0.216 0.000 2.409 144 Y HA 0.203 4.765 4.550 0.020 0.000 0.339 144 Y C 0.468 176.315 175.900 -0.088 0.000 1.033 144 Y CA -0.568 57.326 58.100 -0.343 0.000 1.094 144 Y CB 1.331 39.324 38.460 -0.778 0.000 1.210 144 Y HN 0.571 nan 8.280 nan 0.000 0.456 145 D N 1.377 121.880 120.400 0.172 0.000 2.325 145 D HA -0.024 4.628 4.640 0.020 0.000 0.234 145 D C 1.058 177.303 176.300 -0.091 0.000 1.122 145 D CA 0.486 54.554 54.000 0.113 0.000 0.850 145 D CB -0.135 40.840 40.800 0.292 0.000 0.921 145 D HN 0.542 nan 8.370 nan 0.000 0.513 146 Y N 0.060 120.315 120.300 -0.075 0.000 2.139 146 Y HA -0.126 4.436 4.550 0.020 0.000 0.282 146 Y C 0.728 176.100 175.900 -0.880 0.000 1.179 146 Y CA 0.759 58.565 58.100 -0.490 0.000 1.161 146 Y CB -0.379 37.774 38.460 -0.513 0.000 0.970 146 Y HN -0.092 nan 8.280 nan 0.000 0.511 147 F N -3.239 116.738 119.950 0.046 0.000 2.643 147 F HA 0.260 4.799 4.527 0.021 0.000 0.314 147 F C 0.318 176.036 175.800 -0.136 0.000 1.096 147 F CA -2.122 55.851 58.000 -0.045 0.000 0.953 147 F CB 0.400 39.416 39.000 0.026 0.000 1.345 147 F HN -0.203 nan 8.300 nan 0.000 0.468 148 H N 2.156 121.238 119.070 0.021 0.000 3.163 148 H HA -0.087 4.481 4.556 0.020 0.000 0.321 148 H C -1.119 174.169 175.328 -0.067 0.000 1.006 148 H CA 1.166 57.156 56.048 -0.097 0.000 1.344 148 H CB 0.638 30.392 29.762 -0.013 0.000 1.272 148 H HN 0.620 nan 8.280 nan 0.000 0.594 149 D N 4.828 124.750 120.400 -0.797 0.000 2.498 149 D HA 0.180 4.832 4.640 0.020 0.000 0.247 149 D C -2.001 173.861 176.300 -0.730 0.000 1.070 149 D CA -1.982 51.706 54.000 -0.520 0.000 0.842 149 D CB 2.181 42.818 40.800 -0.272 0.000 1.361 149 D HN 0.280 nan 8.370 nan 0.000 0.484 150 P HA -0.143 nan 4.420 nan 0.000 0.220 150 P C 1.393 178.615 177.300 -0.130 0.000 1.144 150 P CA 0.491 63.519 63.100 -0.119 0.000 0.800 150 P CB 0.414 32.094 31.700 -0.032 0.000 0.772 151 V N -1.001 118.817 119.914 -0.161 0.000 2.970 151 V HA -0.075 4.057 4.120 0.020 0.000 0.260 151 V C 0.624 176.656 176.094 -0.104 0.000 1.100 151 V CA 0.752 62.975 62.300 -0.128 0.000 1.122 151 V CB -1.166 30.566 31.823 -0.153 0.000 0.721 151 V HN 0.162 nan 8.190 nan 0.000 0.483 152 N N 1.062 119.684 118.700 -0.130 0.000 2.492 152 N HA 0.355 5.107 4.740 0.020 0.000 0.262 152 N C 0.026 175.552 175.510 0.026 0.000 1.202 152 N CA 0.237 53.292 53.050 0.009 0.000 0.926 152 N CB 0.841 39.315 38.487 -0.021 0.000 1.078 152 N HN 0.424 nan 8.380 nan 0.000 0.454 153 A N 1.734 124.603 122.820 0.081 0.000 2.386 153 A HA 0.619 4.951 4.320 0.020 0.000 0.248 153 A C 0.990 178.477 177.584 -0.161 0.000 1.082 153 A CA 0.468 52.535 52.037 0.049 0.000 0.789 153 A CB -0.129 18.981 19.000 0.183 0.000 1.025 153 A HN 0.902 nan 8.150 nan 0.000 0.490 154 G N 1.085 109.559 108.800 -0.543 0.000 2.627 154 G HA2 0.019 3.991 3.960 0.020 0.000 0.214 154 G HA3 0.019 3.991 3.960 0.020 0.000 0.214 154 G C -2.652 171.762 174.900 -0.811 0.000 1.331 154 G CA -0.314 43.875 45.100 -1.519 0.000 0.891 154 G HN 0.999 nan 8.290 nan 0.000 0.539 155 P HA 0.376 nan 4.420 nan 0.000 0.274 155 P C -0.537 176.398 177.300 -0.609 0.000 1.246 155 P CA -0.217 62.485 63.100 -0.663 0.000 0.795 155 P CB 0.834 32.094 31.700 -0.733 0.000 1.006 156 E N 0.768 120.592 120.200 -0.628 0.000 2.130 156 E HA 0.150 4.512 4.350 0.020 0.000 0.284 156 E C -0.897 175.331 176.600 -0.621 0.000 1.018 156 E CA -0.462 55.427 56.400 -0.853 0.000 0.817 156 E CB 0.060 29.302 29.700 -0.763 0.000 1.078 156 E HN 0.447 nan 8.360 nan 0.000 0.396 157 H N 2.464 121.415 119.070 -0.199 0.000 2.595 157 H HA 0.343 4.911 4.556 0.020 0.000 0.313 157 H C 0.467 175.858 175.328 0.105 0.000 1.023 157 H CA -0.566 55.481 56.048 -0.002 0.000 1.218 157 H CB 1.792 31.607 29.762 0.088 0.000 1.403 157 H HN 0.662 nan 8.280 nan 0.000 0.477 158 G N 2.070 110.973 108.800 0.172 0.000 2.594 158 G HA2 0.455 4.427 3.960 0.020 0.000 0.243 158 G HA3 0.455 4.427 3.960 0.020 0.000 0.243 158 G C 0.147 175.244 174.900 0.329 0.000 1.229 158 G CA 0.297 45.503 45.100 0.177 0.000 0.843 158 G HN 0.906 nan 8.290 nan 0.000 0.578 159 G N -0.741 108.244 108.800 0.307 0.000 2.406 159 G HA2 0.194 4.166 3.960 0.020 0.000 0.680 159 G HA3 0.194 4.166 3.960 0.020 0.000 0.680 159 G C -0.785 174.174 174.900 0.099 0.000 1.338 159 G CA -0.382 44.898 45.100 0.301 0.000 0.941 159 G HN 0.807 nan 8.290 nan 0.000 0.633 160 Q N -0.162 119.622 119.800 -0.028 0.000 2.278 160 Q HA 0.635 4.987 4.340 0.020 0.000 0.257 160 Q C 0.296 176.050 176.000 -0.410 0.000 0.928 160 Q CA -0.843 54.785 55.803 -0.292 0.000 0.932 160 Q CB 0.676 29.323 28.738 -0.152 0.000 1.221 160 Q HN 0.494 nan 8.270 nan 0.000 0.434 161 R N 1.904 122.116 120.500 -0.480 0.000 2.438 161 R HA 0.069 4.421 4.340 0.020 0.000 0.287 161 R C 0.503 176.728 176.300 -0.126 0.000 1.077 161 R CA -0.015 55.918 56.100 -0.279 0.000 1.034 161 R CB 1.119 31.296 30.300 -0.204 0.000 0.993 161 R HN 0.579 nan 8.270 nan 0.000 0.459 162 V N 2.876 122.754 119.914 -0.060 0.000 2.795 162 V HA 0.266 4.398 4.120 0.020 0.000 0.243 162 V C 0.074 176.139 176.094 -0.048 0.000 1.069 162 V CA 0.802 63.110 62.300 0.013 0.000 1.089 162 V CB 0.701 32.568 31.823 0.073 0.000 0.756 162 V HN 0.355 nan 8.190 nan 0.000 0.471 163 V N -0.347 119.440 119.914 -0.211 0.000 2.971 163 V HA 0.669 4.801 4.120 0.020 0.000 0.309 163 V C -0.702 175.102 176.094 -0.484 0.000 1.130 163 V CA -0.072 61.923 62.300 -0.507 0.000 0.964 163 V CB 2.442 33.783 31.823 -0.803 0.000 1.029 163 V HN 0.428 nan 8.190 nan 0.000 0.427 164 T N 6.884 120.976 114.554 -0.771 0.000 2.876 164 T HA 0.606 4.968 4.350 0.020 0.000 0.289 164 T C -0.662 173.618 174.700 -0.700 0.000 1.014 164 T CA -0.430 61.249 62.100 -0.700 0.000 0.986 164 T CB 1.446 69.740 68.868 -0.958 0.000 1.021 164 T HN 0.597 nan 8.240 nan 0.000 0.458 165 M N 3.320 122.633 119.600 -0.478 0.000 2.181 165 M HA 0.446 4.938 4.480 0.020 0.000 0.323 165 M C -1.452 174.643 176.300 -0.342 0.000 1.004 165 M CA -0.957 54.094 55.300 -0.414 0.000 0.941 165 M CB 1.923 34.277 32.600 -0.411 0.000 1.579 165 M HN 0.296 nan 8.290 nan 0.000 0.427 166 L N 5.261 126.304 121.223 -0.301 0.000 2.276 166 L HA 0.575 4.927 4.340 0.020 0.000 0.286 166 L C -1.190 175.366 176.870 -0.525 0.000 1.024 166 L CA 0.052 54.702 54.840 -0.317 0.000 0.826 166 L CB 1.129 43.075 42.059 -0.188 0.000 1.211 166 L HN 0.713 nan 8.230 nan 0.000 0.422 167 M N 5.534 124.903 119.600 -0.385 0.000 2.149 167 M HA 0.380 4.872 4.480 0.020 0.000 0.342 167 M C -1.324 174.844 176.300 -0.220 0.000 1.068 167 M CA -0.382 54.747 55.300 -0.285 0.000 0.991 167 M CB 1.205 33.773 32.600 -0.054 0.000 1.596 167 M HN 0.338 nan 8.290 nan 0.000 0.439 168 Y N 3.779 124.145 120.300 0.110 0.000 2.365 168 Y HA 0.225 4.787 4.550 0.020 0.000 0.340 168 Y C 0.780 176.764 175.900 0.140 0.000 1.016 168 Y CA -0.385 57.795 58.100 0.134 0.000 1.196 168 Y CB 0.310 38.837 38.460 0.111 0.000 1.167 168 Y HN 0.647 nan 8.280 nan 0.000 0.509 169 L N 1.978 123.388 121.223 0.311 0.000 2.554 169 L HA 0.157 4.509 4.340 0.020 0.000 0.225 169 L C 0.491 177.478 176.870 0.195 0.000 1.104 169 L CA 0.242 55.215 54.840 0.221 0.000 0.866 169 L CB -0.064 42.122 42.059 0.213 0.000 1.047 169 L HN 0.675 nan 8.230 nan 0.000 0.468 170 T N -4.372 110.335 114.554 0.256 0.000 2.883 170 T HA 0.388 4.750 4.350 0.020 0.000 0.301 170 T C -0.247 174.554 174.700 0.168 0.000 1.158 170 T CA -0.583 61.639 62.100 0.203 0.000 1.007 170 T CB 2.111 71.143 68.868 0.272 0.000 1.186 170 T HN -0.239 nan 8.240 nan 0.000 0.499 171 T N 1.933 116.553 114.554 0.110 0.000 2.771 171 T HA 0.512 4.874 4.350 0.020 0.000 0.291 171 T C -0.041 174.694 174.700 0.058 0.000 0.954 171 T CA -0.458 61.677 62.100 0.058 0.000 1.045 171 T CB 0.719 69.608 68.868 0.036 0.000 0.917 171 T HN 0.592 nan 8.240 nan 0.000 0.484 172 V N 4.153 124.081 119.914 0.022 0.000 2.383 172 V HA 0.187 4.319 4.120 0.020 0.000 0.275 172 V C 1.578 177.668 176.094 -0.006 0.000 1.036 172 V CA -0.374 61.942 62.300 0.027 0.000 0.889 172 V CB 1.264 33.093 31.823 0.010 0.000 0.985 172 V HN 0.972 nan 8.190 nan 0.000 0.459 173 E N 3.548 123.754 120.200 0.010 0.000 2.077 173 E HA -0.111 4.251 4.350 0.020 0.000 0.193 173 E C 0.731 177.312 176.600 -0.032 0.000 0.989 173 E CA 1.082 57.475 56.400 -0.012 0.000 0.800 173 E CB 0.394 30.097 29.700 0.004 0.000 0.746 173 E HN 0.776 nan 8.360 nan 0.000 0.452 174 E N -1.386 118.804 120.200 -0.017 0.000 2.290 174 E HA 0.403 4.765 4.350 0.020 0.000 0.274 174 E C -0.424 176.168 176.600 -0.013 0.000 0.889 174 E CA 0.011 56.398 56.400 -0.023 0.000 0.760 174 E CB 1.574 31.265 29.700 -0.014 0.000 1.206 174 E HN 0.346 nan 8.360 nan 0.000 0.419 175 G N 2.206 110.999 108.800 -0.013 0.000 2.598 175 G HA2 -0.118 3.854 3.960 0.020 0.000 0.244 175 G HA3 -0.118 3.854 3.960 0.020 0.000 0.244 175 G C 0.769 175.652 174.900 -0.028 0.000 1.302 175 G CA 0.139 45.236 45.100 -0.006 0.000 0.903 175 G HN 1.664 nan 8.290 nan 0.000 0.575 176 G N -1.391 107.374 108.800 -0.058 0.000 2.155 176 G HA2 -0.101 3.871 3.960 0.020 0.000 0.257 176 G HA3 -0.101 3.871 3.960 0.020 0.000 0.257 176 G C 0.243 175.077 174.900 -0.109 0.000 0.983 176 G CA 1.692 46.721 45.100 -0.118 0.000 0.676 176 G HN 1.449 nan 8.290 nan 0.000 0.528 177 E N 1.009 121.182 120.200 -0.045 0.000 2.392 177 E HA 0.459 4.821 4.350 0.020 0.000 0.264 177 E C 0.659 177.239 176.600 -0.033 0.000 1.024 177 E CA 0.392 56.786 56.400 -0.010 0.000 0.903 177 E CB 0.500 30.273 29.700 0.123 0.000 0.963 177 E HN 0.163 nan 8.360 nan 0.000 0.432 178 T N 2.006 116.559 114.554 -0.001 0.000 2.779 178 T HA 0.244 4.606 4.350 0.020 0.000 0.296 178 T C -0.416 174.241 174.700 -0.072 0.000 0.938 178 T CA -0.457 61.645 62.100 0.004 0.000 1.119 178 T CB 0.543 69.477 68.868 0.110 0.000 0.891 178 T HN 0.206 nan 8.240 nan 0.000 0.526 179 V N 5.540 125.381 119.914 -0.122 0.000 2.581 179 V HA 0.624 4.756 4.120 0.020 0.000 0.303 179 V C -1.128 174.836 176.094 -0.216 0.000 1.041 179 V CA -0.965 61.233 62.300 -0.169 0.000 0.907 179 V CB 1.419 33.151 31.823 -0.152 0.000 0.994 179 V HN 0.762 nan 8.190 nan 0.000 0.442 180 L N 8.391 129.477 121.223 -0.228 0.000 2.408 180 L HA 0.488 4.840 4.340 0.020 0.000 0.257 180 L C -1.883 174.868 176.870 -0.199 0.000 1.053 180 L CA -1.116 53.581 54.840 -0.239 0.000 0.922 180 L CB 1.633 43.540 42.059 -0.253 0.000 1.261 180 L HN 0.461 nan 8.230 nan 0.000 0.458 181 P HA -0.049 nan 4.420 nan 0.000 0.220 181 P C 0.576 177.808 177.300 -0.115 0.000 1.148 181 P CA 1.021 64.030 63.100 -0.151 0.000 0.803 181 P CB 0.245 31.857 31.700 -0.147 0.000 0.782 182 N N -0.934 117.704 118.700 -0.103 0.000 2.322 182 N HA 0.150 4.902 4.740 0.020 0.000 0.194 182 N C 0.518 176.000 175.510 -0.045 0.000 1.126 182 N CA -0.058 52.961 53.050 -0.052 0.000 0.845 182 N CB -0.375 38.107 38.487 -0.008 0.000 0.976 182 N HN 0.063 nan 8.380 nan 0.000 0.475 183 A N 0.740 123.512 122.820 -0.080 0.000 2.406 183 A HA 0.131 4.463 4.320 0.020 0.000 0.243 183 A C 1.306 178.853 177.584 -0.063 0.000 1.082 183 A CA -0.229 51.761 52.037 -0.077 0.000 0.786 183 A CB 0.732 19.657 19.000 -0.124 0.000 1.029 183 A HN 0.108 nan 8.150 nan 0.000 0.495 184 E N 0.536 120.710 120.200 -0.043 0.000 2.017 184 E HA -0.118 4.244 4.350 0.020 0.000 0.193 184 E C 0.003 176.574 176.600 -0.049 0.000 0.997 184 E CA 0.978 57.361 56.400 -0.028 0.000 0.804 184 E CB -0.095 29.606 29.700 0.002 0.000 0.757 184 E HN 0.644 nan 8.360 nan 0.000 0.448 185 Q N 1.654 121.413 119.800 -0.069 0.000 2.431 185 Q HA 0.250 4.602 4.340 0.020 0.000 0.249 185 Q C -0.455 175.466 176.000 -0.132 0.000 1.025 185 Q CA -0.104 55.649 55.803 -0.082 0.000 0.835 185 Q CB 1.430 30.128 28.738 -0.067 0.000 1.207 185 Q HN 0.090 nan 8.270 nan 0.000 0.490 186 K N 0.936 121.253 120.400 -0.139 0.000 2.295 186 K HA 0.183 4.515 4.320 0.020 0.000 0.270 186 K C 0.572 177.019 176.600 -0.255 0.000 1.011 186 K CA -0.302 55.865 56.287 -0.200 0.000 0.953 186 K CB 0.757 33.156 32.500 -0.169 0.000 0.956 186 K HN 0.382 nan 8.250 nan 0.000 0.477 187 V N -0.433 119.224 119.914 -0.429 0.000 2.924 187 V HA 0.359 4.491 4.120 0.020 0.000 0.305 187 V C 0.146 175.964 176.094 -0.461 0.000 1.073 187 V CA -0.283 61.651 62.300 -0.610 0.000 1.098 187 V CB 1.014 31.962 31.823 -1.458 0.000 1.000 187 V HN 0.968 nan 8.190 nan 0.000 0.484 188 T N -0.072 114.340 114.554 -0.237 0.000 2.883 188 T HA 0.873 5.235 4.350 0.020 0.000 0.301 188 T C 0.088 174.910 174.700 0.204 0.000 1.158 188 T CA -0.085 61.998 62.100 -0.029 0.000 1.007 188 T CB 1.175 70.035 68.868 -0.013 0.000 1.186 188 T HN 2.711 nan 8.240 nan 0.000 0.499 189 G N 1.088 110.000 108.800 0.185 0.000 2.612 189 G HA2 0.147 4.119 3.960 0.020 0.000 0.686 189 G HA3 0.147 4.119 3.960 0.020 0.000 0.686 189 G C -1.380 173.643 174.900 0.204 0.000 1.274 189 G CA -0.758 44.452 45.100 0.183 0.000 0.849 189 G HN 0.953 nan 8.290 nan 0.000 0.595 190 D N 0.277 120.734 120.400 0.096 0.000 2.399 190 D HA 0.493 5.145 4.640 0.020 0.000 0.241 190 D C 1.447 177.727 176.300 -0.033 0.000 1.133 190 D CA 1.810 55.837 54.000 0.045 0.000 0.890 190 D CB 1.026 41.833 40.800 0.013 0.000 1.201 190 D HN 1.940 nan 8.370 nan 0.000 0.432 191 G N 0.680 109.435 108.800 -0.076 0.000 2.218 191 G HA2 -0.219 3.753 3.960 0.020 0.000 0.216 191 G HA3 -0.219 3.753 3.960 0.020 0.000 0.216 191 G C -0.350 174.358 174.900 -0.319 0.000 0.994 191 G CA -0.550 44.411 45.100 -0.233 0.000 0.637 191 G HN 0.431 nan 8.290 nan 0.000 0.505 192 W N 2.427 123.707 121.300 -0.033 0.000 2.469 192 W HA 0.635 5.298 4.660 0.005 0.000 0.320 192 W C 1.058 177.554 176.519 -0.038 0.000 1.086 192 W CA -0.308 57.012 57.345 -0.040 0.000 1.211 192 W CB 1.474 30.909 29.460 -0.042 0.000 1.298 192 W HN 0.419 nan 8.180 nan 0.000 0.525 193 S N 1.330 117.165 115.700 0.225 0.000 2.584 193 S HA 0.007 4.489 4.470 0.020 0.000 0.270 193 S C 1.051 175.707 174.600 0.094 0.000 1.346 193 S CA -0.366 57.901 58.200 0.112 0.000 1.018 193 S CB 1.165 64.405 63.200 0.068 0.000 0.899 193 S HN 0.577 nan 8.310 nan 0.000 0.542 194 E N 0.387 120.617 120.200 0.049 0.000 2.160 194 E HA -0.147 4.215 4.350 0.020 0.000 0.195 194 E C 2.143 178.742 176.600 -0.002 0.000 0.991 194 E CA 1.233 57.646 56.400 0.022 0.000 0.810 194 E CB -0.964 28.742 29.700 0.010 0.000 0.742 194 E HN 0.810 nan 8.360 nan 0.000 0.466 195 c N 0.923 119.522 118.600 -0.001 0.000 2.429 195 c HA -0.001 4.581 4.570 0.020 0.000 0.277 195 c C 2.871 176.932 174.090 -0.049 0.000 1.262 195 c CA 1.275 57.589 56.329 -0.024 0.000 1.733 195 c CB -0.953 41.545 42.510 -0.019 0.000 2.010 195 c HN 0.450 nan 8.230 nan 0.000 0.483 196 A N 0.187 122.992 122.820 -0.024 0.000 1.969 196 A HA -0.118 4.214 4.320 0.020 0.000 0.218 196 A C 2.175 179.632 177.584 -0.212 0.000 1.169 196 A CA 1.543 53.529 52.037 -0.085 0.000 0.635 196 A CB -0.606 18.439 19.000 0.075 0.000 0.810 196 A HN 0.780 nan 8.150 nan 0.000 0.445 197 K N -0.461 119.851 120.400 -0.146 0.000 2.574 197 K HA -0.006 4.326 4.320 0.020 0.000 0.193 197 K C 1.545 178.051 176.600 -0.157 0.000 1.035 197 K CA 0.429 56.606 56.287 -0.183 0.000 0.982 197 K CB -0.060 32.389 32.500 -0.085 0.000 0.795 197 K HN 0.399 nan 8.250 nan 0.000 0.491 198 R N 0.089 120.507 120.500 -0.137 0.000 2.299 198 R HA 0.043 4.395 4.340 0.020 0.000 0.197 198 R C 0.909 177.122 176.300 -0.145 0.000 0.971 198 R CA 0.270 56.298 56.100 -0.119 0.000 1.030 198 R CB 0.551 30.793 30.300 -0.096 0.000 0.932 198 R HN 0.147 nan 8.270 nan 0.000 0.477 199 G N 0.065 108.748 108.800 -0.195 0.000 2.731 199 G HA2 0.304 4.276 3.960 0.020 0.000 0.309 199 G HA3 0.304 4.276 3.960 0.020 0.000 0.309 199 G C -1.784 172.955 174.900 -0.269 0.000 1.273 199 G CA -0.848 44.129 45.100 -0.204 0.000 0.798 199 G HN 0.037 nan 8.290 nan 0.000 0.509 200 L N 0.659 121.732 121.223 -0.250 0.000 2.426 200 L HA 0.738 5.090 4.340 0.020 0.000 0.271 200 L C 0.325 177.005 176.870 -0.317 0.000 1.169 200 L CA 0.269 54.935 54.840 -0.290 0.000 0.836 200 L CB 0.780 42.701 42.059 -0.231 0.000 1.112 200 L HN 1.139 nan 8.230 nan 0.000 0.465 201 A N 4.299 126.874 122.820 -0.409 0.000 2.539 201 A HA 0.814 5.146 4.320 0.020 0.000 0.296 201 A C -1.562 175.956 177.584 -0.110 0.000 1.073 201 A CA -0.590 51.256 52.037 -0.318 0.000 0.700 201 A CB 1.862 20.602 19.000 -0.435 0.000 1.296 201 A HN 0.574 nan 8.150 nan 0.000 0.405 202 V N 1.979 121.925 119.914 0.054 0.000 2.483 202 V HA 0.331 4.463 4.120 0.020 0.000 0.297 202 V C -0.233 175.895 176.094 0.058 0.000 1.027 202 V CA -0.752 61.619 62.300 0.118 0.000 0.855 202 V CB 1.688 33.566 31.823 0.091 0.000 0.995 202 V HN 0.865 nan 8.190 nan 0.000 0.424 203 K N 5.197 125.631 120.400 0.056 0.000 2.339 203 K HA 0.337 4.669 4.320 0.020 0.000 0.286 203 K C -2.554 173.825 176.600 -0.369 0.000 1.050 203 K CA -1.472 54.738 56.287 -0.128 0.000 0.956 203 K CB 0.930 33.325 32.500 -0.175 0.000 0.990 203 K HN 0.378 nan 8.250 nan 0.000 0.475 204 P HA 0.104 nan 4.420 nan 0.000 0.270 204 P C -0.765 176.359 177.300 -0.292 0.000 1.242 204 P CA 0.271 62.887 63.100 -0.807 0.000 0.768 204 P CB 0.355 31.762 31.700 -0.488 0.000 0.820 205 I N 2.809 123.281 120.570 -0.163 0.000 2.436 205 I HA 0.266 4.448 4.170 0.020 0.000 0.289 205 I C 0.654 176.851 176.117 0.133 0.000 1.010 205 I CA -1.207 60.099 61.300 0.010 0.000 1.098 205 I CB 1.811 39.823 38.000 0.020 0.000 1.266 205 I HN 0.172 nan 8.210 nan 0.000 0.434 206 K N 4.908 125.382 120.400 0.123 0.000 2.440 206 K HA 0.074 4.406 4.320 0.020 0.000 0.275 206 K C 1.066 177.758 176.600 0.154 0.000 1.082 206 K CA 1.470 57.846 56.287 0.149 0.000 1.135 206 K CB 0.009 32.570 32.500 0.102 0.000 0.864 206 K HN 0.969 nan 8.250 nan 0.000 0.479 207 G N 3.258 112.167 108.800 0.182 0.000 2.234 207 G HA2 -0.207 3.765 3.960 0.020 0.000 0.235 207 G HA3 -0.207 3.765 3.960 0.020 0.000 0.235 207 G C -0.286 174.739 174.900 0.208 0.000 0.997 207 G CA 0.096 45.296 45.100 0.166 0.000 0.623 207 G HN 0.693 nan 8.290 nan 0.000 0.514 208 D N 1.056 121.606 120.400 0.250 0.000 2.344 208 D HA 0.662 5.314 4.640 0.020 0.000 0.244 208 D C 0.495 176.906 176.300 0.185 0.000 1.134 208 D CA 1.065 55.221 54.000 0.260 0.000 0.930 208 D CB 1.454 42.439 40.800 0.309 0.000 1.175 208 D HN 0.939 nan 8.370 nan 0.000 0.437 209 A N 1.207 124.049 122.820 0.037 0.000 2.398 209 A HA 0.496 4.828 4.320 0.020 0.000 0.301 209 A C -1.312 176.170 177.584 -0.171 0.000 1.041 209 A CA -0.695 51.215 52.037 -0.212 0.000 0.711 209 A CB 1.106 19.823 19.000 -0.471 0.000 1.240 209 A HN 0.394 nan 8.150 nan 0.000 0.420 210 L N 3.078 124.193 121.223 -0.180 0.000 2.264 210 L HA 0.654 5.006 4.340 0.020 0.000 0.289 210 L C -0.145 176.678 176.870 -0.079 0.000 1.044 210 L CA -0.176 54.651 54.840 -0.022 0.000 0.807 210 L CB 0.887 43.013 42.059 0.112 0.000 1.192 210 L HN 0.783 nan 8.230 nan 0.000 0.425 211 M N 6.830 126.400 119.600 -0.051 0.000 2.180 211 M HA 0.511 5.003 4.480 0.020 0.000 0.350 211 M C -1.637 174.698 176.300 0.058 0.000 1.125 211 M CA -0.614 54.606 55.300 -0.132 0.000 1.031 211 M CB 0.744 33.248 32.600 -0.160 0.000 1.623 211 M HN 0.672 nan 8.290 nan 0.000 0.451 212 F N 3.053 122.893 119.950 -0.183 0.000 2.601 212 F HA 0.605 5.144 4.527 0.021 0.000 0.309 212 F C -2.416 173.283 175.800 -0.169 0.000 1.089 212 F CA -1.144 56.801 58.000 -0.091 0.000 0.940 212 F CB 0.902 39.819 39.000 -0.138 0.000 1.273 212 F HN 0.409 nan 8.300 nan 0.000 0.450 213 Y N 1.447 121.837 120.300 0.149 0.000 2.328 213 Y HA 0.410 4.971 4.550 0.018 0.000 0.337 213 Y C 1.176 177.180 175.900 0.174 0.000 1.008 213 Y CA -0.141 58.008 58.100 0.082 0.000 1.129 213 Y CB 2.092 40.637 38.460 0.141 0.000 1.185 213 Y HN 0.832 nan 8.280 nan 0.000 0.476 214 S N 2.434 118.268 115.700 0.224 0.000 2.425 214 S HA 0.156 4.638 4.470 0.020 0.000 0.225 214 S C 0.357 175.169 174.600 0.354 0.000 1.024 214 S CA 0.347 58.720 58.200 0.288 0.000 0.951 214 S CB 0.041 63.359 63.200 0.196 0.000 0.796 214 S HN 0.407 nan 8.310 nan 0.000 0.498 215 L N 1.532 122.916 121.223 0.270 0.000 2.334 215 L HA 0.442 4.794 4.340 0.020 0.000 0.272 215 L C -0.008 176.970 176.870 0.179 0.000 1.020 215 L CA -0.916 54.037 54.840 0.189 0.000 0.812 215 L CB 1.194 43.315 42.059 0.104 0.000 1.264 215 L HN -0.086 nan 8.230 nan 0.000 0.439 216 K N 1.585 122.051 120.400 0.109 0.000 2.180 216 K HA 0.161 4.493 4.320 0.020 0.000 0.251 216 K C -1.663 174.959 176.600 0.037 0.000 1.014 216 K CA -1.410 54.918 56.287 0.068 0.000 0.913 216 K CB 0.373 32.902 32.500 0.048 0.000 1.008 216 K HN 0.266 nan 8.250 nan 0.000 0.490 217 P HA -0.185 nan 4.420 nan 0.000 0.220 217 P C 0.182 177.486 177.300 0.007 0.000 1.144 217 P CA 1.327 64.421 63.100 -0.009 0.000 0.800 217 P CB 0.047 31.729 31.700 -0.029 0.000 0.772 218 D N -2.337 118.067 120.400 0.007 0.000 2.340 218 D HA 0.125 4.776 4.640 0.020 0.000 0.217 218 D C 1.404 177.708 176.300 0.007 0.000 1.081 218 D CA 0.293 54.296 54.000 0.005 0.000 0.842 218 D CB -0.800 39.999 40.800 -0.002 0.000 0.934 218 D HN 0.186 nan 8.370 nan 0.000 0.511 219 G N 0.415 109.224 108.800 0.016 0.000 2.205 219 G HA2 -0.308 3.664 3.960 0.020 0.000 0.261 219 G HA3 -0.308 3.664 3.960 0.020 0.000 0.261 219 G C 0.459 175.349 174.900 -0.016 0.000 0.980 219 G CA 0.473 45.578 45.100 0.008 0.000 0.632 219 G HN 0.830 nan 8.290 nan 0.000 0.533 220 S N 0.399 116.090 115.700 -0.014 0.000 2.585 220 S HA 0.525 5.007 4.470 0.020 0.000 0.273 220 S C 0.335 174.908 174.600 -0.045 0.000 1.339 220 S CA -0.372 57.804 58.200 -0.039 0.000 1.028 220 S CB 1.127 64.312 63.200 -0.025 0.000 0.906 220 S HN 0.333 nan 8.310 nan 0.000 0.528 221 N N 1.889 120.516 118.700 -0.121 0.000 2.492 221 N HA 0.156 4.908 4.740 0.020 0.000 0.262 221 N C -0.874 174.665 175.510 0.047 0.000 1.202 221 N CA 0.092 53.059 53.050 -0.139 0.000 0.926 221 N CB 0.259 38.500 38.487 -0.411 0.000 1.078 221 N HN 0.724 nan 8.380 nan 0.000 0.454 222 D N 1.926 122.448 120.400 0.204 0.000 2.443 222 D HA 0.300 4.952 4.640 0.020 0.000 0.221 222 D C -1.911 174.554 176.300 0.275 0.000 1.097 222 D CA -2.211 51.913 54.000 0.208 0.000 0.865 222 D CB 1.158 42.088 40.800 0.218 0.000 1.034 222 D HN 0.203 nan 8.370 nan 0.000 0.511 223 P HA -0.012 nan 4.420 nan 0.000 0.228 223 P C 0.710 178.214 177.300 0.340 0.000 1.151 223 P CA 0.520 63.773 63.100 0.255 0.000 0.770 223 P CB 0.288 32.073 31.700 0.142 0.000 0.786 224 A N -0.080 122.875 122.820 0.225 0.000 2.208 224 A HA -0.019 4.313 4.320 0.020 0.000 0.209 224 A C 1.979 179.631 177.584 0.114 0.000 1.161 224 A CA 1.085 53.206 52.037 0.139 0.000 0.782 224 A CB -1.052 18.008 19.000 0.100 0.000 0.816 224 A HN 0.295 nan 8.150 nan 0.000 0.477 225 S N -0.686 115.147 115.700 0.223 0.000 2.593 225 S HA 0.191 4.673 4.470 0.020 0.000 0.217 225 S C 0.466 175.058 174.600 -0.012 0.000 0.966 225 S CA -0.392 57.901 58.200 0.155 0.000 0.914 225 S CB -0.746 62.639 63.200 0.309 0.000 0.776 225 S HN 0.346 nan 8.310 nan 0.000 0.523 226 L N 4.808 125.890 121.223 -0.236 0.000 2.601 226 L HA 0.153 4.505 4.340 0.020 0.000 0.277 226 L C 0.073 176.649 176.870 -0.491 0.000 1.219 226 L CA 0.967 55.359 54.840 -0.746 0.000 0.915 226 L CB -0.305 41.377 42.059 -0.628 0.000 1.160 226 L HN 0.578 nan 8.230 nan 0.000 0.494 227 H N 2.879 121.487 119.070 -0.770 0.000 3.046 227 H HA 0.810 5.378 4.556 0.019 0.000 0.361 227 H C -0.678 174.226 175.328 -0.707 0.000 1.235 227 H CA -0.604 55.033 56.048 -0.686 0.000 1.146 227 H CB 1.134 30.390 29.762 -0.843 0.000 1.859 227 H HN 0.696 nan 8.280 nan 0.000 0.548 228 G N -0.547 107.978 108.800 -0.458 0.000 2.766 228 G HA2 0.430 4.402 3.960 0.020 0.000 0.288 228 G HA3 0.430 4.402 3.960 0.020 0.000 0.288 228 G C -1.456 173.390 174.900 -0.090 0.000 1.408 228 G CA -0.648 44.273 45.100 -0.298 0.000 0.852 228 G HN 0.591 nan 8.290 nan 0.000 0.487 229 S N -0.935 114.775 115.700 0.016 0.000 2.566 229 S HA 0.450 4.932 4.470 0.020 0.000 0.324 229 S C 0.193 174.741 174.600 -0.087 0.000 1.081 229 S CA -0.605 57.553 58.200 -0.069 0.000 1.105 229 S CB -0.255 62.817 63.200 -0.213 0.000 0.981 229 S HN 0.735 nan 8.310 nan 0.000 0.464 230 c N 6.453 124.998 118.600 -0.093 0.000 2.679 230 c HA 0.284 4.866 4.570 0.020 0.000 0.417 230 c C -2.006 172.036 174.090 -0.079 0.000 1.302 230 c CA -0.818 55.474 56.329 -0.061 0.000 1.973 230 c CB -0.366 42.120 42.510 -0.039 0.000 2.715 230 c HN 0.649 nan 8.230 nan 0.000 0.628 231 P HA -0.013 nan 4.420 nan 0.000 0.261 231 P C -0.264 177.019 177.300 -0.029 0.000 1.165 231 P CA 0.860 63.951 63.100 -0.016 0.000 0.759 231 P CB 0.197 31.899 31.700 0.003 0.000 0.772 232 T N 4.623 119.167 114.554 -0.017 0.000 2.761 232 T HA 0.160 4.522 4.350 0.020 0.000 0.296 232 T C 1.421 176.135 174.700 0.023 0.000 0.934 232 T CA 0.059 62.162 62.100 0.005 0.000 1.091 232 T CB 0.013 68.914 68.868 0.055 0.000 0.896 232 T HN 0.264 nan 8.240 nan 0.000 0.515 233 L N 2.349 123.581 121.223 0.014 0.000 2.425 233 L HA 0.394 4.746 4.340 0.020 0.000 0.215 233 L C 0.949 177.827 176.870 0.012 0.000 1.065 233 L CA 0.314 55.159 54.840 0.008 0.000 0.842 233 L CB 0.186 42.246 42.059 0.002 0.000 1.033 233 L HN 0.414 nan 8.230 nan 0.000 0.474 234 K N 0.081 120.496 120.400 0.024 0.000 2.553 234 K HA 0.527 4.859 4.320 0.020 0.000 0.250 234 K C -0.381 176.255 176.600 0.060 0.000 0.953 234 K CA 0.181 56.487 56.287 0.032 0.000 0.800 234 K CB 1.897 34.407 32.500 0.017 0.000 1.243 234 K HN 0.077 nan 8.250 nan 0.000 0.435 235 G N 2.430 111.284 108.800 0.090 0.000 2.548 235 G HA2 -0.125 3.847 3.960 0.020 0.000 0.208 235 G HA3 -0.125 3.847 3.960 0.020 0.000 0.208 235 G C -1.655 173.374 174.900 0.215 0.000 1.308 235 G CA -0.532 44.649 45.100 0.134 0.000 0.924 235 G HN 0.609 nan 8.290 nan 0.000 0.540 236 D N 0.547 121.100 120.400 0.255 0.000 2.863 236 D HA 0.426 5.078 4.640 0.020 0.000 0.245 236 D C -0.483 176.013 176.300 0.326 0.000 1.211 236 D CA -0.486 53.725 54.000 0.352 0.000 0.888 236 D CB 2.043 43.107 40.800 0.440 0.000 1.483 236 D HN 0.549 nan 8.370 nan 0.000 0.533 237 K N 2.725 123.300 120.400 0.292 0.000 2.281 237 K HA 0.303 4.635 4.320 0.020 0.000 0.272 237 K C -1.281 175.502 176.600 0.305 0.000 1.048 237 K CA -0.573 55.896 56.287 0.303 0.000 0.898 237 K CB 0.840 33.486 32.500 0.244 0.000 1.128 237 K HN 0.287 nan 8.250 nan 0.000 0.460 238 W N 2.736 124.195 121.300 0.266 0.000 2.478 238 W HA 0.306 4.978 4.660 0.019 0.000 0.318 238 W C -0.208 176.458 176.519 0.245 0.000 1.062 238 W CA -0.278 57.195 57.345 0.214 0.000 1.210 238 W CB 1.890 31.398 29.460 0.080 0.000 1.325 238 W HN 0.561 nan 8.180 nan 0.000 0.496 239 S N 1.576 117.534 115.700 0.431 0.000 2.595 239 S HA 0.935 5.417 4.470 0.020 0.000 0.281 239 S C -0.992 173.736 174.600 0.214 0.000 1.117 239 S CA -1.139 57.248 58.200 0.312 0.000 0.873 239 S CB 2.018 65.419 63.200 0.334 0.000 1.108 239 S HN 0.715 nan 8.310 nan 0.000 0.477 240 A N 1.474 124.357 122.820 0.105 0.000 2.343 240 A HA 0.765 5.096 4.320 0.020 0.000 0.308 240 A C -0.274 177.261 177.584 -0.081 0.000 1.092 240 A CA -0.694 51.375 52.037 0.054 0.000 0.751 240 A CB 1.143 20.201 19.000 0.098 0.000 1.203 240 A HN 0.769 nan 8.150 nan 0.000 0.452 241 T N 1.975 116.413 114.554 -0.193 0.000 2.824 241 T HA 0.523 4.885 4.350 0.020 0.000 0.280 241 T C -0.328 174.076 174.700 -0.493 0.000 0.995 241 T CA -0.316 61.523 62.100 -0.435 0.000 1.009 241 T CB 1.139 69.560 68.868 -0.744 0.000 0.955 241 T HN 0.500 nan 8.240 nan 0.000 0.452 242 K N 2.730 122.872 120.400 -0.429 0.000 2.425 242 K HA 0.346 4.677 4.320 0.020 0.000 0.259 242 K C -1.466 174.972 176.600 -0.269 0.000 0.978 242 K CA -0.721 55.408 56.287 -0.264 0.000 0.883 242 K CB 0.561 32.989 32.500 -0.120 0.000 1.110 242 K HN 0.466 nan 8.250 nan 0.000 0.436 243 W N 6.264 127.558 121.300 -0.010 0.000 2.361 243 W HA 0.431 5.102 4.660 0.019 0.000 0.309 243 W C -0.202 176.301 176.519 -0.026 0.000 1.122 243 W CA -0.884 56.447 57.345 -0.024 0.000 1.208 243 W CB 0.447 29.963 29.460 0.093 0.000 1.246 243 W HN 0.372 nan 8.180 nan 0.000 0.490 244 I N 3.672 124.295 120.570 0.089 0.000 2.418 244 I HA 0.197 4.379 4.170 0.020 0.000 0.287 244 I C 0.493 176.661 176.117 0.085 0.000 1.008 244 I CA -0.710 60.544 61.300 -0.077 0.000 1.104 244 I CB 1.465 39.200 38.000 -0.441 0.000 1.264 244 I HN 0.297 nan 8.210 nan 0.000 0.438 245 H N 4.108 123.148 119.070 -0.049 0.000 2.508 245 H HA 0.169 4.737 4.556 0.020 0.000 0.358 245 H C 1.041 176.371 175.328 0.004 0.000 1.212 245 H CA -0.719 55.326 56.048 -0.004 0.000 1.356 245 H CB 2.373 32.153 29.762 0.030 0.000 1.525 245 H HN 0.532 nan 8.280 nan 0.000 0.578 246 V N -1.290 118.700 119.914 0.128 0.000 3.217 246 V HA 0.244 4.376 4.120 0.020 0.000 0.264 246 V C 0.748 176.903 176.094 0.102 0.000 1.135 246 V CA 1.070 63.425 62.300 0.091 0.000 1.142 246 V CB -0.783 31.075 31.823 0.058 0.000 0.754 246 V HN 0.652 nan 8.190 nan 0.000 0.484 247 A N -0.552 122.350 122.820 0.136 0.000 2.587 247 A HA 0.842 5.174 4.320 0.020 0.000 0.293 247 A C -3.216 174.428 177.584 0.099 0.000 1.087 247 A CA -1.908 50.193 52.037 0.107 0.000 0.692 247 A CB 1.062 20.123 19.000 0.101 0.000 1.291 247 A HN 0.136 nan 8.150 nan 0.000 0.407 248 P HA 0.213 nan 4.420 nan 0.000 0.265 248 P C -0.399 176.902 177.300 0.002 0.000 1.187 248 P CA 0.233 63.351 63.100 0.030 0.000 0.766 248 P CB 0.184 31.902 31.700 0.030 0.000 0.820 249 I N 2.228 122.749 120.570 -0.081 0.000 2.692 249 I HA 0.181 4.363 4.170 0.020 0.000 0.284 249 I C 1.627 177.735 176.117 -0.016 0.000 1.159 249 I CA 1.862 63.083 61.300 -0.133 0.000 1.423 249 I CB -0.553 37.259 38.000 -0.313 0.000 1.380 249 I HN 0.749 nan 8.210 nan 0.000 0.580 250 G N 4.228 113.053 108.800 0.040 0.000 2.574 250 G HA2 -0.183 3.789 3.960 0.020 0.000 0.301 250 G HA3 -0.183 3.789 3.960 0.020 0.000 0.301 250 G C 0.342 175.269 174.900 0.045 0.000 1.166 250 G CA -0.088 45.048 45.100 0.059 0.000 0.971 250 G HN 1.126 nan 8.290 nan 0.000 0.542 251 G N 0.000 108.822 108.800 0.037 0.000 5.446 251 G HA2 0.000 3.972 3.960 0.020 0.000 0.244 251 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 251 G CA 0.000 45.122 45.100 0.037 0.000 0.502 251 G HN 0.000 nan 8.290 nan 0.000 0.925