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 2gvq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNINEILKKL INKSDLEINE AEELAKAIIR GEVPEILVSA ILVALRMKGE DATA SEQUENCE SKNEIVGFAR AMRELAIKID VPNAIDTAGT XXXGLGTVNV STASAILLSL DATA SEQUENCE VNPVAKHGNR AVSGKSGSAD VLEALGYNII VPPERAKELV NKTNFVFLFA DATA SEQUENCE QYYHPAMKNV ANVRKTLGIR TIFNILGPLT NPANAKYQLM GVFSKDHLDL DATA SEQUENCE LSKSAYELDF NKIILVYGEP GIDEVSPIGN TFMKIVSKRG IEEVKLNVTD DATA SEQUENCE FGISPIPIEK LIVNSAEDSA IKIVRAFLGK DEHVAEFIKI NTAVALFALD DATA SEQUENCE RVGDFREGYE YADHLIEKSL DKLNEIISMN GDVTKLKTIV VKS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 N N 5.425 124.127 118.700 0.003 0.000 2.457 2 N HA 0.344 5.084 4.740 0.000 0.000 0.250 2 N C 1.298 176.814 175.510 0.010 0.000 0.982 2 N CA -0.234 52.820 53.050 0.006 0.000 0.941 2 N CB 0.913 39.404 38.487 0.006 0.000 1.120 2 N HN 0.884 nan 8.380 nan 0.000 0.505 3 I N 1.265 121.843 120.570 0.012 0.000 2.335 3 I HA -0.192 3.978 4.170 0.000 0.000 0.251 3 I C 1.199 177.328 176.117 0.021 0.000 1.129 3 I CA 0.963 62.275 61.300 0.019 0.000 1.402 3 I CB -0.203 37.810 38.000 0.022 0.000 1.069 3 I HN 0.311 nan 8.210 nan 0.000 0.424 4 N N 1.528 120.238 118.700 0.016 0.000 2.188 4 N HA -0.144 4.596 4.740 0.000 0.000 0.184 4 N C 1.795 177.314 175.510 0.015 0.000 1.018 4 N CA 1.493 54.552 53.050 0.016 0.000 0.858 4 N CB -0.167 38.327 38.487 0.013 0.000 0.989 4 N HN 0.590 nan 8.380 nan 0.000 0.426 5 E N 0.543 120.751 120.200 0.013 0.000 2.077 5 E HA -0.085 4.265 4.350 0.000 0.000 0.193 5 E C 1.882 178.492 176.600 0.016 0.000 0.989 5 E CA 0.579 56.986 56.400 0.013 0.000 0.800 5 E CB 0.084 29.790 29.700 0.010 0.000 0.746 5 E HN 0.203 nan 8.360 nan 0.000 0.452 6 I N 0.847 121.429 120.570 0.020 0.000 2.179 6 I HA -0.228 3.942 4.170 0.000 0.000 0.242 6 I C 2.473 178.607 176.117 0.028 0.000 1.088 6 I CA 0.890 62.206 61.300 0.027 0.000 1.357 6 I CB -1.026 36.994 38.000 0.033 0.000 1.051 6 I HN 0.206 nan 8.210 nan 0.000 0.409 7 L N 1.335 122.575 121.223 0.028 0.000 1.989 7 L HA -0.223 4.117 4.340 0.000 0.000 0.211 7 L C 2.503 179.386 176.870 0.020 0.000 1.071 7 L CA 2.005 56.861 54.840 0.027 0.000 0.749 7 L CB -0.792 41.283 42.059 0.026 0.000 0.890 7 L HN 0.144 nan 8.230 nan 0.000 0.431 8 K N -0.583 119.827 120.400 0.017 0.000 2.103 8 K HA -0.251 4.070 4.320 0.000 0.000 0.207 8 K C 2.216 178.823 176.600 0.012 0.000 1.048 8 K CA 1.771 58.066 56.287 0.013 0.000 0.930 8 K CB -0.258 32.249 32.500 0.011 0.000 0.716 8 K HN 0.326 nan 8.250 nan 0.000 0.444 9 K N 1.304 121.713 120.400 0.014 0.000 2.057 9 K HA -0.124 4.196 4.320 0.000 0.000 0.207 9 K C 2.026 178.634 176.600 0.013 0.000 1.049 9 K CA 1.068 57.362 56.287 0.013 0.000 0.931 9 K CB -0.003 32.507 32.500 0.016 0.000 0.714 9 K HN 0.058 nan 8.250 nan 0.000 0.440 10 L N 0.807 122.040 121.223 0.016 0.000 2.072 10 L HA -0.151 4.189 4.340 0.000 0.000 0.205 10 L C 2.336 179.212 176.870 0.009 0.000 1.079 10 L CA 0.420 55.268 54.840 0.013 0.000 0.752 10 L CB -0.359 41.711 42.059 0.018 0.000 0.906 10 L HN 0.197 nan 8.230 nan 0.000 0.436 11 I N 0.383 120.960 120.570 0.011 0.000 2.335 11 I HA -0.261 3.909 4.170 0.000 0.000 0.251 11 I C 1.570 177.690 176.117 0.006 0.000 1.129 11 I CA 1.429 62.734 61.300 0.008 0.000 1.402 11 I CB -1.027 36.979 38.000 0.010 0.000 1.069 11 I HN 0.385 nan 8.210 nan 0.000 0.424 12 N N 1.608 120.312 118.700 0.006 0.000 2.434 12 N HA -0.036 4.704 4.740 0.000 0.000 0.196 12 N C 0.061 175.572 175.510 0.002 0.000 1.183 12 N CA 0.080 53.133 53.050 0.004 0.000 0.849 12 N CB -0.007 38.483 38.487 0.005 0.000 0.992 12 N HN 0.337 nan 8.380 nan 0.000 0.460 13 K N 0.112 120.513 120.400 0.002 0.000 3.077 13 K HA -0.149 4.172 4.320 0.000 0.000 0.264 13 K C -0.610 175.990 176.600 -0.001 0.000 1.008 13 K CA 0.463 56.749 56.287 -0.001 0.000 0.740 13 K CB -1.957 30.541 32.500 -0.003 0.000 1.273 13 K HN 0.322 nan 8.250 nan 0.000 0.477 14 S N -0.363 115.338 115.700 0.002 0.000 2.482 14 S HA 0.440 4.911 4.470 0.000 0.000 0.303 14 S C -0.132 174.470 174.600 0.005 0.000 1.091 14 S CA -1.264 56.938 58.200 0.003 0.000 1.057 14 S CB 1.965 65.168 63.200 0.005 0.000 1.031 14 S HN 0.101 nan 8.310 nan 0.000 0.485 15 D N 1.631 122.033 120.400 0.004 0.000 2.361 15 D HA 0.345 4.985 4.640 0.000 0.000 0.239 15 D C 0.198 176.506 176.300 0.014 0.000 1.200 15 D CA -0.004 54.000 54.000 0.006 0.000 0.915 15 D CB 0.478 41.281 40.800 0.004 0.000 1.170 15 D HN 0.503 nan 8.370 nan 0.000 0.444 16 L N 0.638 121.874 121.223 0.023 0.000 2.332 16 L HA 0.293 4.633 4.340 0.000 0.000 0.269 16 L C 0.792 177.680 176.870 0.030 0.000 1.016 16 L CA -1.087 53.771 54.840 0.031 0.000 0.809 16 L CB 0.890 42.978 42.059 0.049 0.000 1.280 16 L HN 0.106 nan 8.230 nan 0.000 0.447 17 E N 0.554 120.770 120.200 0.026 0.000 2.371 17 E HA 0.159 4.509 4.350 0.000 0.000 0.257 17 E C 1.106 177.724 176.600 0.029 0.000 1.134 17 E CA -0.119 56.295 56.400 0.023 0.000 0.919 17 E CB 1.180 30.889 29.700 0.016 0.000 1.025 17 E HN 0.455 nan 8.360 nan 0.000 0.438 18 I N 1.250 121.835 120.570 0.026 0.000 2.118 18 I HA -0.354 3.816 4.170 0.000 0.000 0.241 18 I C 1.930 178.059 176.117 0.020 0.000 1.070 18 I CA 1.597 62.914 61.300 0.029 0.000 1.327 18 I CB -0.420 37.592 38.000 0.020 0.000 1.034 18 I HN 0.480 nan 8.210 nan 0.000 0.405 19 N N 0.905 119.610 118.700 0.007 0.000 2.459 19 N HA -0.225 4.515 4.740 0.000 0.000 0.181 19 N C 1.559 177.064 175.510 -0.008 0.000 1.046 19 N CA 1.074 54.120 53.050 -0.005 0.000 0.904 19 N CB -0.436 38.046 38.487 -0.008 0.000 0.964 19 N HN 0.540 nan 8.380 nan 0.000 0.444 20 E N 0.789 120.992 120.200 0.005 0.000 2.072 20 E HA -0.009 4.341 4.350 0.000 0.000 0.190 20 E C 1.789 178.394 176.600 0.009 0.000 0.982 20 E CA 0.968 57.372 56.400 0.007 0.000 0.803 20 E CB -0.066 29.644 29.700 0.017 0.000 0.755 20 E HN 0.435 nan 8.360 nan 0.000 0.453 21 A N 0.779 123.618 122.820 0.032 0.000 2.016 21 A HA -0.134 4.187 4.320 0.000 0.000 0.217 21 A C 1.977 179.519 177.584 -0.070 0.000 1.162 21 A CA 1.237 53.315 52.037 0.068 0.000 0.662 21 A CB -0.355 18.751 19.000 0.177 0.000 0.812 21 A HN 0.397 nan 8.150 nan 0.000 0.450 22 E N -0.277 119.886 120.200 -0.062 0.000 2.107 22 E HA -0.171 4.179 4.350 0.000 0.000 0.191 22 E C 1.663 178.177 176.600 -0.142 0.000 0.982 22 E CA 1.010 57.339 56.400 -0.117 0.000 0.809 22 E CB -0.007 29.660 29.700 -0.055 0.000 0.756 22 E HN 0.461 nan 8.360 nan 0.000 0.459 23 E N 0.610 120.755 120.200 -0.092 0.000 2.107 23 E HA -0.155 4.195 4.350 0.000 0.000 0.191 23 E C 2.131 178.671 176.600 -0.100 0.000 0.982 23 E CA 0.440 56.793 56.400 -0.078 0.000 0.809 23 E CB -0.289 29.385 29.700 -0.044 0.000 0.756 23 E HN 0.273 nan 8.360 nan 0.000 0.459 24 L N 0.951 122.106 121.223 -0.113 0.000 2.017 24 L HA -0.076 4.264 4.340 0.000 0.000 0.208 24 L C 2.138 178.874 176.870 -0.223 0.000 1.073 24 L CA 2.229 57.003 54.840 -0.110 0.000 0.745 24 L CB -0.819 41.214 42.059 -0.044 0.000 0.894 24 L HN 0.026 nan 8.230 nan 0.000 0.432 25 A N -0.522 122.000 122.820 -0.496 0.000 1.898 25 A HA -0.207 4.113 4.320 0.000 0.000 0.216 25 A C 2.335 179.756 177.584 -0.272 0.000 1.181 25 A CA 1.885 53.501 52.037 -0.702 0.000 0.620 25 A CB -0.528 17.734 19.000 -1.229 0.000 0.819 25 A HN 0.527 nan 8.150 nan 0.000 0.442 26 K N -0.308 119.976 120.400 -0.194 0.000 2.057 26 K HA -0.082 4.238 4.320 0.000 0.000 0.207 26 K C 2.278 178.842 176.600 -0.060 0.000 1.049 26 K CA 1.151 57.382 56.287 -0.095 0.000 0.931 26 K CB -0.311 32.145 32.500 -0.073 0.000 0.714 26 K HN 0.448 nan 8.250 nan 0.000 0.440 27 A N 1.261 124.043 122.820 -0.062 0.000 1.930 27 A HA -0.118 4.202 4.320 0.000 0.000 0.217 27 A C 2.090 179.666 177.584 -0.013 0.000 1.175 27 A CA 1.179 53.197 52.037 -0.031 0.000 0.627 27 A CB -0.464 18.521 19.000 -0.025 0.000 0.815 27 A HN 0.157 nan 8.150 nan 0.000 0.443 28 I N -0.337 120.227 120.570 -0.009 0.000 2.202 28 I HA -0.212 3.958 4.170 0.000 0.000 0.242 28 I C 2.135 178.276 176.117 0.039 0.000 1.091 28 I CA 1.266 62.590 61.300 0.041 0.000 1.368 28 I CB -0.283 37.784 38.000 0.112 0.000 1.058 28 I HN 0.259 nan 8.210 nan 0.000 0.410 29 I N 0.289 120.880 120.570 0.035 0.000 2.567 29 I HA -0.224 3.947 4.170 0.000 0.000 0.257 29 I C 2.208 178.326 176.117 0.001 0.000 1.184 29 I CA 1.154 62.469 61.300 0.025 0.000 1.451 29 I CB -0.353 37.675 38.000 0.046 0.000 1.089 29 I HN 0.149 nan 8.210 nan 0.000 0.441 30 R N 0.733 121.231 120.500 -0.004 0.000 2.310 30 R HA 0.130 4.470 4.340 0.000 0.000 0.202 30 R C 1.163 177.458 176.300 -0.008 0.000 0.933 30 R CA 0.539 56.634 56.100 -0.008 0.000 1.054 30 R CB 0.218 30.511 30.300 -0.012 0.000 0.985 30 R HN 0.414 nan 8.270 nan 0.000 0.489 31 G N 1.738 110.535 108.800 -0.004 0.000 2.246 31 G HA2 -0.286 3.674 3.960 0.000 0.000 0.273 31 G HA3 -0.286 3.674 3.960 0.000 0.000 0.273 31 G C 0.113 175.012 174.900 -0.001 0.000 1.055 31 G CA 0.308 45.406 45.100 -0.003 0.000 0.851 31 G HN 0.479 nan 8.290 nan 0.000 0.500 32 E N -1.228 118.973 120.200 0.001 0.000 2.465 32 E HA 0.325 4.675 4.350 0.000 0.000 0.195 32 E C 0.299 176.903 176.600 0.006 0.000 1.028 32 E CA 0.001 56.402 56.400 0.001 0.000 0.899 32 E CB 1.118 30.816 29.700 -0.004 0.000 1.032 32 E HN 0.347 nan 8.360 nan 0.000 0.468 33 V N 2.350 122.271 119.914 0.012 0.000 2.531 33 V HA 0.271 4.391 4.120 0.000 0.000 0.301 33 V C -2.355 173.752 176.094 0.021 0.000 1.034 33 V CA -2.381 59.930 62.300 0.019 0.000 0.865 33 V CB 1.605 33.446 31.823 0.030 0.000 0.995 33 V HN -0.006 nan 8.190 nan 0.000 0.424 34 P HA 0.082 nan 4.420 nan 0.000 0.265 34 P C 0.908 178.223 177.300 0.023 0.000 1.187 34 P CA 0.133 63.243 63.100 0.017 0.000 0.766 34 P CB 0.668 32.377 31.700 0.016 0.000 0.820 35 E N 1.403 121.615 120.200 0.020 0.000 2.130 35 E HA -0.199 4.151 4.350 0.000 0.000 0.196 35 E C 1.721 178.339 176.600 0.029 0.000 0.998 35 E CA 1.149 57.564 56.400 0.024 0.000 0.806 35 E CB -0.305 29.405 29.700 0.017 0.000 0.738 35 E HN 0.490 nan 8.360 nan 0.000 0.459 36 I N 0.782 121.366 120.570 0.024 0.000 2.264 36 I HA -0.305 3.865 4.170 0.000 0.000 0.248 36 I C 2.292 178.427 176.117 0.032 0.000 1.111 36 I CA 1.133 62.448 61.300 0.025 0.000 1.382 36 I CB -0.148 37.864 38.000 0.020 0.000 1.060 36 I HN 0.114 nan 8.210 nan 0.000 0.418 37 L N -0.705 120.538 121.223 0.034 0.000 2.209 37 L HA -0.092 4.248 4.340 0.000 0.000 0.207 37 L C 2.461 179.366 176.870 0.057 0.000 1.094 37 L CA 0.428 55.292 54.840 0.040 0.000 0.790 37 L CB -0.340 41.740 42.059 0.035 0.000 0.932 37 L HN 0.015 nan 8.230 nan 0.000 0.447 38 V N -0.880 119.073 119.914 0.064 0.000 2.295 38 V HA -0.323 3.798 4.120 0.000 0.000 0.246 38 V C 2.704 178.857 176.094 0.098 0.000 1.049 38 V CA 2.106 64.464 62.300 0.096 0.000 1.024 38 V CB -0.451 31.429 31.823 0.095 0.000 0.648 38 V HN 0.488 nan 8.190 nan 0.000 0.447 39 S N -0.106 115.637 115.700 0.072 0.000 2.353 39 S HA -0.228 4.242 4.470 0.000 0.000 0.222 39 S C 2.162 176.796 174.600 0.056 0.000 1.035 39 S CA 1.850 60.087 58.200 0.063 0.000 1.025 39 S CB -0.421 62.806 63.200 0.045 0.000 0.902 39 S HN 0.621 nan 8.310 nan 0.000 0.440 40 A N 1.414 124.263 122.820 0.048 0.000 1.908 40 A HA -0.026 4.294 4.320 0.000 0.000 0.218 40 A C 2.173 179.784 177.584 0.045 0.000 1.181 40 A CA 1.658 53.719 52.037 0.040 0.000 0.627 40 A CB -0.860 18.160 19.000 0.034 0.000 0.818 40 A HN 0.647 nan 8.150 nan 0.000 0.445 41 I N -0.393 120.213 120.570 0.060 0.000 2.179 41 I HA -0.274 3.897 4.170 0.000 0.000 0.242 41 I C 2.390 178.543 176.117 0.061 0.000 1.088 41 I CA 1.265 62.607 61.300 0.070 0.000 1.357 41 I CB -0.392 37.671 38.000 0.105 0.000 1.051 41 I HN 0.301 nan 8.210 nan 0.000 0.409 42 L N -0.135 121.134 121.223 0.077 0.000 2.083 42 L HA -0.177 4.163 4.340 0.000 0.000 0.209 42 L C 2.564 179.445 176.870 0.019 0.000 1.083 42 L CA 0.917 55.787 54.840 0.049 0.000 0.752 42 L CB -0.596 41.528 42.059 0.109 0.000 0.899 42 L HN 0.090 nan 8.230 nan 0.000 0.433 43 V N 0.054 119.986 119.914 0.031 0.000 2.427 43 V HA -0.248 3.872 4.120 0.000 0.000 0.248 43 V C 2.731 178.831 176.094 0.009 0.000 1.051 43 V CA 1.710 64.022 62.300 0.020 0.000 1.048 43 V CB -0.753 31.084 31.823 0.025 0.000 0.666 43 V HN 0.465 nan 8.190 nan 0.000 0.456 44 A N -0.381 122.445 122.820 0.011 0.000 1.898 44 A HA -0.144 4.176 4.320 0.000 0.000 0.216 44 A C 2.121 179.699 177.584 -0.011 0.000 1.181 44 A CA 1.576 53.616 52.037 0.005 0.000 0.620 44 A CB -0.525 18.483 19.000 0.013 0.000 0.819 44 A HN 0.394 nan 8.150 nan 0.000 0.442 45 L N -0.190 121.018 121.223 -0.025 0.000 2.012 45 L HA -0.142 4.198 4.340 0.000 0.000 0.210 45 L C 2.571 179.403 176.870 -0.063 0.000 1.073 45 L CA 2.331 57.132 54.840 -0.065 0.000 0.748 45 L CB -0.857 41.124 42.059 -0.130 0.000 0.891 45 L HN 0.548 nan 8.230 nan 0.000 0.431 46 R N -1.040 119.432 120.500 -0.047 0.000 2.073 46 R HA -0.150 4.190 4.340 0.000 0.000 0.234 46 R C 2.230 178.522 176.300 -0.013 0.000 1.134 46 R CA 1.599 57.682 56.100 -0.027 0.000 0.952 46 R CB -0.195 30.102 30.300 -0.005 0.000 0.850 46 R HN 0.267 nan 8.270 nan 0.000 0.433 47 M N 0.399 119.994 119.600 -0.008 0.000 2.296 47 M HA -0.125 4.355 4.480 0.000 0.000 0.265 47 M C 2.310 178.604 176.300 -0.010 0.000 1.064 47 M CA 1.376 56.673 55.300 -0.005 0.000 1.109 47 M CB -0.190 32.410 32.600 -0.001 0.000 1.396 47 M HN 0.172 nan 8.290 nan 0.000 0.430 48 K N 0.558 120.949 120.400 -0.014 0.000 2.116 48 K HA 0.038 4.358 4.320 0.000 0.000 0.203 48 K C 0.280 176.868 176.600 -0.020 0.000 1.052 48 K CA 1.111 57.389 56.287 -0.015 0.000 0.952 48 K CB 0.281 32.771 32.500 -0.016 0.000 0.729 48 K HN 0.398 nan 8.250 nan 0.000 0.446 49 G N 3.289 112.073 108.800 -0.027 0.000 3.445 49 G HA2 -0.127 3.833 3.960 0.000 0.000 0.686 49 G HA3 -0.127 3.833 3.960 0.000 0.000 0.686 49 G C -1.028 173.846 174.900 -0.043 0.000 1.113 49 G CA -0.387 44.696 45.100 -0.029 0.000 0.974 49 G HN 0.313 nan 8.290 nan 0.000 0.492 50 E N 1.727 121.888 120.200 -0.065 0.000 2.376 50 E HA 0.431 4.782 4.350 0.000 0.000 0.266 50 E C 0.898 177.459 176.600 -0.065 0.000 1.009 50 E CA 0.170 56.513 56.400 -0.096 0.000 0.902 50 E CB 1.243 30.841 29.700 -0.170 0.000 0.972 50 E HN 1.101 nan 8.360 nan 0.000 0.439 51 S N 2.122 117.791 115.700 -0.052 0.000 2.713 51 S HA 0.175 4.646 4.470 0.000 0.000 0.277 51 S C 1.040 175.625 174.600 -0.025 0.000 1.168 51 S CA -0.678 57.505 58.200 -0.029 0.000 0.994 51 S CB 2.041 65.233 63.200 -0.014 0.000 1.054 51 S HN 0.635 nan 8.310 nan 0.000 0.555 52 K N 0.892 121.289 120.400 -0.005 0.000 2.020 52 K HA -0.213 4.107 4.320 0.000 0.000 0.212 52 K C 1.572 178.184 176.600 0.021 0.000 1.050 52 K CA 1.967 58.261 56.287 0.012 0.000 0.929 52 K CB -0.633 31.885 32.500 0.031 0.000 0.714 52 K HN 0.646 nan 8.250 nan 0.000 0.443 53 N N 1.070 119.786 118.700 0.026 0.000 2.149 53 N HA -0.174 4.566 4.740 0.000 0.000 0.188 53 N C 1.664 177.208 175.510 0.056 0.000 1.019 53 N CA 1.506 54.579 53.050 0.038 0.000 0.857 53 N CB -0.205 38.302 38.487 0.033 0.000 0.997 53 N HN 0.392 nan 8.380 nan 0.000 0.426 54 E N 0.325 120.549 120.200 0.040 0.000 2.106 54 E HA -0.040 4.311 4.350 0.000 0.000 0.192 54 E C 1.888 178.528 176.600 0.066 0.000 0.984 54 E CA 0.455 56.897 56.400 0.069 0.000 0.806 54 E CB 0.095 29.774 29.700 -0.034 0.000 0.750 54 E HN 0.217 nan 8.360 nan 0.000 0.458 55 I N 0.313 120.875 120.570 -0.014 0.000 2.163 55 I HA -0.203 3.967 4.170 0.000 0.000 0.240 55 I C 2.294 178.453 176.117 0.070 0.000 1.081 55 I CA 0.958 62.243 61.300 -0.025 0.000 1.353 55 I CB -1.083 36.889 38.000 -0.046 0.000 1.054 55 I HN 0.030 nan 8.210 nan 0.000 0.407 56 V N 1.478 121.433 119.914 0.067 0.000 2.282 56 V HA -0.251 3.870 4.120 0.000 0.000 0.249 56 V C 2.722 178.870 176.094 0.090 0.000 1.057 56 V CA 2.167 64.511 62.300 0.073 0.000 1.032 56 V CB -1.631 30.224 31.823 0.053 0.000 0.645 56 V HN 0.535 nan 8.190 nan 0.000 0.447 57 G N -0.869 108.000 108.800 0.115 0.000 2.476 57 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 57 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 57 G C 1.470 176.428 174.900 0.097 0.000 1.164 57 G CA 1.055 46.216 45.100 0.101 0.000 0.768 57 G HN 0.442 nan 8.290 nan 0.000 0.560 58 F N 1.688 121.614 119.950 -0.040 0.000 2.146 58 F HA 0.127 4.654 4.527 0.000 0.000 0.298 58 F C 3.017 178.815 175.800 -0.004 0.000 1.096 58 F CA 0.791 58.763 58.000 -0.046 0.000 1.275 58 F CB -0.499 38.415 39.000 -0.144 0.000 1.008 58 F HN 0.247 nan 8.300 nan 0.000 0.480 59 A N 0.228 123.160 122.820 0.187 0.000 1.877 59 A HA -0.195 4.125 4.320 0.000 0.000 0.216 59 A C 2.327 179.962 177.584 0.085 0.000 1.186 59 A CA 1.619 53.733 52.037 0.128 0.000 0.620 59 A CB -0.706 18.360 19.000 0.110 0.000 0.822 59 A HN 0.296 nan 8.150 nan 0.000 0.443 60 R N -0.532 120.001 120.500 0.055 0.000 2.127 60 R HA -0.120 4.220 4.340 0.000 0.000 0.238 60 R C 2.410 178.717 176.300 0.013 0.000 1.134 60 R CA 1.171 57.282 56.100 0.019 0.000 0.975 60 R CB -0.454 29.847 30.300 0.002 0.000 0.865 60 R HN 0.543 nan 8.270 nan 0.000 0.447 61 A N 0.963 123.784 122.820 0.001 0.000 1.873 61 A HA -0.123 4.197 4.320 0.000 0.000 0.215 61 A C 2.159 179.763 177.584 0.033 0.000 1.186 61 A CA 1.140 53.164 52.037 -0.023 0.000 0.616 61 A CB -0.341 18.590 19.000 -0.115 0.000 0.823 61 A HN 0.159 nan 8.150 nan 0.000 0.442 62 M N -1.119 118.534 119.600 0.088 0.000 2.175 62 M HA -0.138 4.342 4.480 0.000 0.000 0.264 62 M C 2.366 178.771 176.300 0.174 0.000 1.063 62 M CA 1.290 56.686 55.300 0.159 0.000 1.119 62 M CB -0.345 32.365 32.600 0.184 0.000 1.377 62 M HN 0.376 nan 8.290 nan 0.000 0.415 63 R N 0.227 120.798 120.500 0.119 0.000 2.083 63 R HA -0.151 4.189 4.340 0.000 0.000 0.237 63 R C 2.001 178.323 176.300 0.037 0.000 1.137 63 R CA 1.488 57.635 56.100 0.079 0.000 0.951 63 R CB -0.322 29.995 30.300 0.029 0.000 0.851 63 R HN 0.492 nan 8.270 nan 0.000 0.434 64 E N 0.513 120.727 120.200 0.023 0.000 2.072 64 E HA -0.142 4.209 4.350 0.000 0.000 0.191 64 E C 1.795 178.400 176.600 0.007 0.000 0.985 64 E CA 0.967 57.369 56.400 0.003 0.000 0.801 64 E CB 0.022 29.718 29.700 -0.006 0.000 0.750 64 E HN 0.323 nan 8.360 nan 0.000 0.452 65 L N 0.420 121.659 121.223 0.027 0.000 2.554 65 L HA 0.163 4.503 4.340 0.000 0.000 0.226 65 L C 1.071 177.955 176.870 0.024 0.000 1.137 65 L CA -0.519 54.336 54.840 0.025 0.000 0.863 65 L CB -0.190 41.891 42.059 0.037 0.000 0.985 65 L HN -0.039 nan 8.230 nan 0.000 0.451 66 A N 0.641 123.475 122.820 0.024 0.000 2.332 66 A HA 0.475 4.795 4.320 0.000 0.000 0.258 66 A C 0.038 177.569 177.584 -0.088 0.000 1.087 66 A CA -0.440 51.554 52.037 -0.072 0.000 0.802 66 A CB 0.213 19.111 19.000 -0.170 0.000 1.042 66 A HN 0.124 nan 8.150 nan 0.000 0.489 67 I N 1.675 122.173 120.570 -0.121 0.000 2.379 67 I HA 0.116 4.287 4.170 0.000 0.000 0.290 67 I C 0.289 176.409 176.117 0.005 0.000 1.063 67 I CA 0.302 61.559 61.300 -0.071 0.000 1.351 67 I CB 0.457 38.366 38.000 -0.151 0.000 1.410 67 I HN 0.616 nan 8.210 nan 0.000 0.505 68 K N 7.666 128.064 120.400 -0.002 0.000 2.211 68 K HA 0.842 5.163 4.320 0.000 0.000 0.237 68 K C -0.601 176.014 176.600 0.025 0.000 1.002 68 K CA -0.827 55.461 56.287 0.001 0.000 0.885 68 K CB 2.392 34.874 32.500 -0.030 0.000 1.136 68 K HN 0.555 nan 8.250 nan 0.000 0.448 69 I N -2.880 117.692 120.570 0.002 0.000 3.006 69 I HA 0.413 4.583 4.170 0.000 0.000 0.306 69 I C -1.667 174.435 176.117 -0.024 0.000 1.250 69 I CA -0.838 60.465 61.300 0.005 0.000 0.996 69 I CB 2.594 40.608 38.000 0.024 0.000 1.261 69 I HN 0.463 nan 8.210 nan 0.000 0.442 70 D N 3.907 124.296 120.400 -0.019 0.000 2.414 70 D HA 0.530 5.170 4.640 0.000 0.000 0.232 70 D C -1.126 175.163 176.300 -0.019 0.000 1.070 70 D CA -0.246 53.739 54.000 -0.025 0.000 0.839 70 D CB 2.240 43.028 40.800 -0.020 0.000 1.079 70 D HN 0.503 nan 8.370 nan 0.000 0.521 71 V N 6.938 126.838 119.914 -0.023 0.000 2.939 71 V HA 0.130 4.250 4.120 0.000 0.000 0.320 71 V C -1.629 174.468 176.094 0.005 0.000 1.101 71 V CA -0.838 61.458 62.300 -0.007 0.000 1.345 71 V CB 1.338 33.152 31.823 -0.015 0.000 1.079 71 V HN 0.465 nan 8.190 nan 0.000 0.549 72 P HA -0.154 nan 4.420 nan 0.000 0.219 72 P C 1.177 178.532 177.300 0.092 0.000 1.146 72 P CA 1.457 64.562 63.100 0.008 0.000 0.808 72 P CB 0.160 31.850 31.700 -0.017 0.000 0.779 73 N N 0.449 119.214 118.700 0.109 0.000 2.520 73 N HA -0.040 4.700 4.740 0.000 0.000 0.185 73 N C 0.881 176.494 175.510 0.172 0.000 1.068 73 N CA 0.338 53.491 53.050 0.172 0.000 0.911 73 N CB -0.742 37.796 38.487 0.085 0.000 0.961 73 N HN 0.063 nan 8.380 nan 0.000 0.446 74 A N 1.101 123.997 122.820 0.128 0.000 2.313 74 A HA 0.528 4.848 4.320 0.000 0.000 0.261 74 A C 0.081 177.770 177.584 0.175 0.000 1.090 74 A CA -0.571 51.526 52.037 0.100 0.000 0.807 74 A CB 0.425 19.449 19.000 0.040 0.000 1.055 74 A HN 0.347 nan 8.150 nan 0.000 0.492 75 I N -0.346 120.301 120.570 0.128 0.000 2.693 75 I HA 0.524 4.694 4.170 0.000 0.000 0.303 75 I C -1.353 174.834 176.117 0.117 0.000 1.025 75 I CA -0.608 60.793 61.300 0.169 0.000 1.086 75 I CB 2.010 40.090 38.000 0.134 0.000 1.268 75 I HN 0.745 nan 8.210 nan 0.000 0.440 76 D N 2.328 122.810 120.400 0.136 0.000 2.527 76 D HA 0.412 5.053 4.640 0.000 0.000 0.233 76 D C -0.436 175.933 176.300 0.115 0.000 1.063 76 D CA -0.216 53.852 54.000 0.113 0.000 0.880 76 D CB 2.208 43.085 40.800 0.128 0.000 1.457 76 D HN 0.535 nan 8.370 nan 0.000 0.475 77 T N -0.421 114.197 114.554 0.106 0.000 3.380 77 T HA 0.622 4.973 4.350 0.000 0.000 0.289 77 T C 0.278 175.030 174.700 0.085 0.000 1.012 77 T CA -0.493 61.660 62.100 0.089 0.000 0.944 77 T CB 0.039 68.954 68.868 0.078 0.000 1.172 77 T HN 0.429 nan 8.240 nan 0.000 0.502 78 A N 0.585 123.464 122.820 0.098 0.000 2.409 78 A HA 0.774 5.094 4.320 0.000 0.000 0.262 78 A C 0.873 178.500 177.584 0.073 0.000 1.113 78 A CA -0.138 51.952 52.037 0.088 0.000 0.790 78 A CB 0.145 19.201 19.000 0.094 0.000 1.046 78 A HN 0.675 nan 8.150 nan 0.000 0.496 79 G N 0.689 109.531 108.800 0.070 0.000 2.971 79 G HA2 0.599 4.559 3.960 0.000 0.000 0.235 79 G HA3 0.599 4.559 3.960 0.000 0.000 0.235 79 G C -0.025 174.924 174.900 0.080 0.000 1.351 79 G CA -0.190 44.956 45.100 0.076 0.000 1.039 79 G HN 0.703 nan 8.290 nan 0.000 0.563 85 L N 0.766 121.991 121.223 0.004 0.000 2.465 85 L HA 0.329 4.669 4.340 0.000 0.000 0.224 85 L C 2.238 179.104 176.870 -0.006 0.000 1.145 85 L CA 1.919 56.756 54.840 -0.005 0.000 0.834 85 L CB -0.166 41.887 42.059 -0.011 0.000 0.944 85 L HN 0.788 nan 8.230 nan 0.000 0.451 86 G N -1.578 107.225 108.800 0.006 0.000 2.157 86 G HA2 -0.292 3.669 3.960 0.000 0.000 0.248 86 G HA3 -0.292 3.669 3.960 0.000 0.000 0.248 86 G C 0.677 175.584 174.900 0.012 0.000 0.979 86 G CA 0.382 45.486 45.100 0.006 0.000 0.650 86 G HN 0.329 nan 8.290 nan 0.000 0.529 87 T N 0.118 114.686 114.554 0.024 0.000 2.937 87 T HA 0.337 4.687 4.350 0.000 0.000 0.316 87 T C 1.102 175.857 174.700 0.091 0.000 1.079 87 T CA 0.632 62.761 62.100 0.047 0.000 1.131 87 T CB 0.925 69.839 68.868 0.077 0.000 1.000 87 T HN 1.257 nan 8.240 nan 0.000 0.549 88 V N 5.901 125.884 119.914 0.116 0.000 2.763 88 V HA 0.117 4.238 4.120 0.000 0.000 0.306 88 V C 0.855 177.011 176.094 0.104 0.000 1.059 88 V CA -0.496 61.859 62.300 0.092 0.000 1.138 88 V CB 0.743 32.616 31.823 0.083 0.000 0.940 88 V HN 0.940 nan 8.190 nan 0.000 0.489 89 N N 4.797 123.513 118.700 0.026 0.000 2.406 89 N HA 0.033 4.773 4.740 0.000 0.000 0.269 89 N C 0.757 176.231 175.510 -0.060 0.000 1.210 89 N CA 0.472 53.519 53.050 -0.005 0.000 0.966 89 N CB 1.269 39.743 38.487 -0.021 0.000 1.293 89 N HN 0.707 nan 8.380 nan 0.000 0.491 90 V N 1.510 121.348 119.914 -0.127 0.000 2.951 90 V HA -0.071 4.049 4.120 0.000 0.000 0.255 90 V C 2.173 178.170 176.094 -0.161 0.000 1.088 90 V CA 1.311 63.469 62.300 -0.237 0.000 1.109 90 V CB -0.779 30.671 31.823 -0.622 0.000 0.724 90 V HN 0.604 nan 8.190 nan 0.000 0.471 91 S N 0.656 116.295 115.700 -0.102 0.000 2.399 91 S HA -0.199 4.272 4.470 0.000 0.000 0.231 91 S C 1.839 176.446 174.600 0.012 0.000 1.022 91 S CA 1.877 60.056 58.200 -0.034 0.000 0.983 91 S CB -1.057 62.147 63.200 0.006 0.000 0.803 91 S HN 0.607 nan 8.310 nan 0.000 0.480 92 T N 2.395 116.946 114.554 -0.005 0.000 2.812 92 T HA 0.209 4.560 4.350 0.000 0.000 0.264 92 T C 2.246 176.949 174.700 0.006 0.000 1.042 92 T CA 1.225 63.330 62.100 0.009 0.000 1.140 92 T CB -0.726 68.106 68.868 -0.059 0.000 0.870 92 T HN 0.617 nan 8.240 nan 0.000 0.445 93 A N 0.879 123.680 122.820 -0.030 0.000 1.898 93 A HA -0.047 4.273 4.320 0.000 0.000 0.216 93 A C 2.551 180.192 177.584 0.095 0.000 1.181 93 A CA 1.918 53.969 52.037 0.024 0.000 0.620 93 A CB -0.989 17.963 19.000 -0.080 0.000 0.819 93 A HN 0.422 nan 8.150 nan 0.000 0.442 94 S N -0.471 115.243 115.700 0.022 0.000 2.382 94 S HA -0.038 4.432 4.470 0.000 0.000 0.228 94 S C 2.159 176.793 174.600 0.058 0.000 1.027 94 S CA 1.428 59.639 58.200 0.018 0.000 0.991 94 S CB -0.435 62.745 63.200 -0.034 0.000 0.823 94 S HN 0.783 nan 8.310 nan 0.000 0.469 95 A N 1.904 124.785 122.820 0.101 0.000 1.933 95 A HA -0.034 4.286 4.320 0.000 0.000 0.218 95 A C 2.015 179.705 177.584 0.177 0.000 1.175 95 A CA 1.401 53.558 52.037 0.199 0.000 0.628 95 A CB -0.629 18.583 19.000 0.353 0.000 0.814 95 A HN 0.566 nan 8.150 nan 0.000 0.444 96 I N 0.257 120.855 120.570 0.046 0.000 2.179 96 I HA -0.236 3.934 4.170 0.000 0.000 0.242 96 I C 2.485 178.566 176.117 -0.059 0.000 1.088 96 I CA 1.233 62.476 61.300 -0.095 0.000 1.357 96 I CB -1.396 36.578 38.000 -0.043 0.000 1.051 96 I HN 0.313 nan 8.210 nan 0.000 0.409 97 L N 0.200 121.407 121.223 -0.027 0.000 2.046 97 L HA -0.210 4.130 4.340 0.000 0.000 0.208 97 L C 2.670 179.526 176.870 -0.024 0.000 1.077 97 L CA 1.423 56.229 54.840 -0.056 0.000 0.747 97 L CB -0.868 41.169 42.059 -0.037 0.000 0.896 97 L HN 0.239 nan 8.230 nan 0.000 0.432 98 L N 0.220 121.446 121.223 0.006 0.000 2.191 98 L HA -0.162 4.178 4.340 0.000 0.000 0.212 98 L C 2.758 179.651 176.870 0.038 0.000 1.103 98 L CA 1.308 56.153 54.840 0.008 0.000 0.769 98 L CB -0.556 41.520 42.059 0.030 0.000 0.908 98 L HN 0.384 nan 8.230 nan 0.000 0.438 99 S N -0.690 115.058 115.700 0.080 0.000 2.547 99 S HA -0.089 4.382 4.470 0.000 0.000 0.235 99 S C 1.776 176.409 174.600 0.055 0.000 0.980 99 S CA 0.418 58.686 58.200 0.114 0.000 0.941 99 S CB -0.206 63.112 63.200 0.198 0.000 0.763 99 S HN 0.217 nan 8.310 nan 0.000 0.532 100 L N 1.684 122.919 121.223 0.020 0.000 2.179 100 L HA 0.227 4.568 4.340 0.000 0.000 0.208 100 L C 2.119 179.008 176.870 0.032 0.000 1.096 100 L CA 1.131 55.981 54.840 0.016 0.000 0.779 100 L CB -0.356 41.708 42.059 0.009 0.000 0.922 100 L HN 0.581 nan 8.230 nan 0.000 0.443 101 V N -4.468 115.460 119.914 0.024 0.000 3.346 101 V HA 0.446 4.567 4.120 0.000 0.000 0.309 101 V C 0.204 176.294 176.094 -0.008 0.000 1.457 101 V CA -0.369 61.944 62.300 0.022 0.000 1.069 101 V CB 0.120 31.962 31.823 0.033 0.000 0.944 101 V HN 0.444 nan 8.190 nan 0.000 0.449 102 N N 0.964 119.664 118.700 -0.000 0.000 3.049 102 N HA 0.275 5.015 4.740 0.000 0.000 0.244 102 N C -3.506 172.019 175.510 0.024 0.000 1.203 102 N CA -0.616 52.426 53.050 -0.013 0.000 0.945 102 N CB 2.925 41.376 38.487 -0.061 0.000 1.616 102 N HN -0.007 nan 8.380 nan 0.000 0.505 103 P HA 0.115 nan 4.420 nan 0.000 0.271 103 P C -0.633 176.693 177.300 0.044 0.000 1.220 103 P CA -0.119 63.007 63.100 0.043 0.000 0.768 103 P CB 0.848 32.566 31.700 0.030 0.000 0.848 104 V N 3.380 123.326 119.914 0.053 0.000 2.448 104 V HA 0.540 4.661 4.120 0.000 0.000 0.295 104 V C 0.457 176.460 176.094 -0.152 0.000 1.025 104 V CA -0.654 61.656 62.300 0.017 0.000 0.859 104 V CB 1.550 33.472 31.823 0.165 0.000 0.988 104 V HN 0.666 nan 8.190 nan 0.000 0.431 105 A N 4.267 127.011 122.820 -0.126 0.000 2.644 105 A HA 0.609 4.929 4.320 0.000 0.000 0.343 105 A C -0.159 177.326 177.584 -0.164 0.000 1.324 105 A CA -0.673 51.246 52.037 -0.198 0.000 0.846 105 A CB 0.250 19.171 19.000 -0.132 0.000 1.128 105 A HN 0.705 nan 8.150 nan 0.000 0.484 106 K N 1.994 122.248 120.400 -0.244 0.000 2.349 106 K HA 0.138 4.459 4.320 0.000 0.000 0.289 106 K C -0.304 176.252 176.600 -0.074 0.000 1.064 106 K CA 0.308 56.568 56.287 -0.046 0.000 0.947 106 K CB -0.280 32.267 32.500 0.078 0.000 1.007 106 K HN 0.740 nan 8.250 nan 0.000 0.478 107 H N 2.636 121.635 119.070 -0.119 0.000 2.467 107 H HA 0.627 5.184 4.556 0.000 0.000 0.326 107 H C -0.336 174.978 175.328 -0.023 0.000 1.094 107 H CA -0.510 55.426 56.048 -0.187 0.000 1.253 107 H CB 1.120 30.843 29.762 -0.064 0.000 1.439 107 H HN 0.847 nan 8.280 nan 0.000 0.479 108 G N 3.644 112.335 108.800 -0.182 0.000 2.441 108 G HA2 0.085 4.045 3.960 0.000 0.000 0.294 108 G HA3 0.085 4.045 3.960 0.000 0.000 0.294 108 G C -1.738 173.311 174.900 0.249 0.000 1.393 108 G CA -0.733 44.396 45.100 0.049 0.000 0.796 108 G HN 0.596 nan 8.290 nan 0.000 0.494 109 N N -0.997 117.865 118.700 0.270 0.000 3.038 109 N HA 0.560 5.300 4.740 0.000 0.000 0.307 109 N C -0.421 175.232 175.510 0.237 0.000 1.441 109 N CA -0.709 52.576 53.050 0.393 0.000 0.772 109 N CB 1.947 40.602 38.487 0.280 0.000 1.651 109 N HN 0.500 nan 8.380 nan 0.000 0.593 110 R N 0.104 120.769 120.500 0.275 0.000 2.528 110 R HA 0.626 4.966 4.340 0.000 0.000 0.271 110 R C -0.154 176.215 176.300 0.115 0.000 1.056 110 R CA -0.579 55.606 56.100 0.142 0.000 1.117 110 R CB 0.663 31.082 30.300 0.197 0.000 1.085 110 R HN 0.573 nan 8.270 nan 0.000 0.530 111 A N 1.366 124.228 122.820 0.070 0.000 2.340 111 A HA 0.202 4.522 4.320 0.000 0.000 0.268 111 A C 1.253 178.872 177.584 0.058 0.000 1.100 111 A CA -0.651 51.420 52.037 0.057 0.000 0.803 111 A CB 0.752 19.773 19.000 0.036 0.000 1.043 111 A HN 0.596 nan 8.150 nan 0.000 0.488 112 V N 2.175 122.119 119.914 0.050 0.000 2.261 112 V HA -0.182 3.938 4.120 0.000 0.000 0.246 112 V C 2.134 178.249 176.094 0.035 0.000 1.047 112 V CA 2.597 64.923 62.300 0.043 0.000 1.015 112 V CB -0.970 30.872 31.823 0.032 0.000 0.642 112 V HN 0.916 nan 8.190 nan 0.000 0.446 113 S N 0.437 116.153 115.700 0.026 0.000 2.184 113 S HA 0.195 4.665 4.470 0.000 0.000 0.159 113 S C 1.267 175.878 174.600 0.019 0.000 1.364 113 S CA 0.342 58.554 58.200 0.019 0.000 2.236 113 S CB -0.693 62.514 63.200 0.011 0.000 0.365 113 S HN 0.563 nan 8.310 nan 0.000 0.359 114 G N 1.206 110.014 108.800 0.013 0.000 3.316 114 G HA2 0.342 4.302 3.960 0.000 0.000 0.255 114 G HA3 0.342 4.302 3.960 0.000 0.000 0.255 114 G C -0.754 174.151 174.900 0.008 0.000 0.880 114 G CA -0.480 44.627 45.100 0.010 0.000 1.956 114 G HN 0.383 nan 8.290 nan 0.000 0.634 115 K N 0.231 120.639 120.400 0.013 0.000 5.095 115 K HA -0.220 4.101 4.320 0.000 0.000 0.311 115 K C 1.293 177.890 176.600 -0.004 0.000 0.785 115 K CA 1.044 57.334 56.287 0.005 0.000 0.935 115 K CB -1.108 31.392 32.500 0.001 0.000 1.912 115 K HN 0.635 nan 8.250 nan 0.000 0.396 116 S N -0.710 114.991 115.700 0.001 0.000 2.687 116 S HA 0.230 4.700 4.470 0.000 0.000 0.247 116 S C 1.004 175.603 174.600 -0.003 0.000 1.050 116 S CA -0.151 58.049 58.200 -0.001 0.000 1.063 116 S CB 0.742 63.949 63.200 0.012 0.000 1.039 116 S HN 0.556 nan 8.310 nan 0.000 0.580 117 G N 1.990 110.790 108.800 -0.001 0.000 2.527 117 G HA2 0.389 4.349 3.960 0.000 0.000 0.248 117 G HA3 0.389 4.349 3.960 0.000 0.000 0.248 117 G C 0.929 175.797 174.900 -0.054 0.000 1.231 117 G CA 0.088 45.188 45.100 0.001 0.000 0.838 117 G HN 0.410 nan 8.290 nan 0.000 0.570 118 S N 1.383 117.055 115.700 -0.046 0.000 2.374 118 S HA -0.210 4.260 4.470 0.000 0.000 0.227 118 S C 2.564 176.929 174.600 -0.391 0.000 1.037 118 S CA 1.573 59.685 58.200 -0.145 0.000 1.024 118 S CB -0.494 62.702 63.200 -0.007 0.000 0.861 118 S HN 1.033 nan 8.310 nan 0.000 0.456 119 A N 2.373 124.970 122.820 -0.373 0.000 1.933 119 A HA -0.120 4.200 4.320 0.000 0.000 0.218 119 A C 1.975 179.357 177.584 -0.337 0.000 1.175 119 A CA 1.583 53.275 52.037 -0.576 0.000 0.628 119 A CB -0.681 17.997 19.000 -0.537 0.000 0.814 119 A HN 0.541 nan 8.150 nan 0.000 0.444 120 D N -0.161 120.129 120.400 -0.184 0.000 2.123 120 D HA -0.082 4.558 4.640 0.000 0.000 0.200 120 D C 2.147 178.381 176.300 -0.111 0.000 0.976 120 D CA 1.497 55.436 54.000 -0.101 0.000 0.831 120 D CB -0.401 40.372 40.800 -0.046 0.000 0.974 120 D HN 0.256 nan 8.370 nan 0.000 0.469 121 V N 1.658 121.490 119.914 -0.137 0.000 2.261 121 V HA -0.219 3.901 4.120 0.000 0.000 0.246 121 V C 2.782 178.787 176.094 -0.148 0.000 1.047 121 V CA 1.169 63.392 62.300 -0.128 0.000 1.015 121 V CB -0.653 31.091 31.823 -0.131 0.000 0.642 121 V HN 0.142 nan 8.190 nan 0.000 0.446 122 L N -0.009 121.073 121.223 -0.236 0.000 2.013 122 L HA -0.266 4.075 4.340 0.000 0.000 0.212 122 L C 2.691 179.517 176.870 -0.073 0.000 1.073 122 L CA 2.292 56.992 54.840 -0.233 0.000 0.753 122 L CB -0.644 41.118 42.059 -0.494 0.000 0.890 122 L HN 0.467 nan 8.230 nan 0.000 0.432 123 E N 0.273 120.424 120.200 -0.082 0.000 2.110 123 E HA -0.253 4.097 4.350 0.000 0.000 0.193 123 E C 2.157 178.758 176.600 0.002 0.000 0.988 123 E CA 1.185 57.585 56.400 -0.000 0.000 0.804 123 E CB 0.009 29.701 29.700 -0.014 0.000 0.745 123 E HN 0.483 nan 8.360 nan 0.000 0.458 124 A N 0.903 123.707 122.820 -0.028 0.000 2.015 124 A HA -0.097 4.224 4.320 0.000 0.000 0.219 124 A C 2.003 179.578 177.584 -0.015 0.000 1.163 124 A CA 0.671 52.696 52.037 -0.021 0.000 0.646 124 A CB -0.225 18.754 19.000 -0.035 0.000 0.806 124 A HN 0.290 nan 8.150 nan 0.000 0.448 125 L N -1.518 119.695 121.223 -0.018 0.000 2.478 125 L HA 0.095 4.435 4.340 0.000 0.000 0.223 125 L C 1.823 178.712 176.870 0.033 0.000 1.140 125 L CA 1.748 56.585 54.840 -0.004 0.000 0.842 125 L CB -1.186 40.861 42.059 -0.020 0.000 0.953 125 L HN 0.679 nan 8.230 nan 0.000 0.452 126 G N -1.866 106.964 108.800 0.050 0.000 2.184 126 G HA2 -0.310 3.650 3.960 0.000 0.000 0.206 126 G HA3 -0.310 3.650 3.960 0.000 0.000 0.206 126 G C 0.200 175.155 174.900 0.092 0.000 0.995 126 G CA -0.081 45.052 45.100 0.056 0.000 0.651 126 G HN 0.295 nan 8.290 nan 0.000 0.511 127 Y N 1.480 121.772 120.300 -0.012 0.000 2.336 127 Y HA 0.522 5.072 4.550 -0.001 0.000 0.331 127 Y C 0.624 176.540 175.900 0.027 0.000 1.211 127 Y CA -0.019 58.090 58.100 0.014 0.000 1.346 127 Y CB 0.843 39.306 38.460 0.005 0.000 1.271 127 Y HN 0.143 nan 8.280 nan 0.000 0.538 128 N N 6.200 124.715 118.700 -0.309 0.000 2.918 128 N HA 0.063 4.803 4.740 0.000 0.000 0.247 128 N C 0.760 176.317 175.510 0.078 0.000 1.117 128 N CA -0.149 52.836 53.050 -0.109 0.000 1.005 128 N CB -0.490 37.901 38.487 -0.161 0.000 1.297 128 N HN 0.749 nan 8.380 nan 0.000 0.513 129 I N -0.461 120.318 120.570 0.348 0.000 2.623 129 I HA -0.083 4.087 4.170 0.000 0.000 0.261 129 I C 0.096 176.566 176.117 0.589 0.000 1.204 129 I CA 1.074 62.685 61.300 0.519 0.000 1.444 129 I CB -0.219 37.865 38.000 0.141 0.000 1.094 129 I HN 0.333 nan 8.210 nan 0.000 0.451 130 I N 3.078 123.886 120.570 0.397 0.000 2.256 130 I HA 0.184 4.354 4.170 0.000 0.000 0.294 130 I C -0.652 175.580 176.117 0.191 0.000 1.127 130 I CA -0.347 61.135 61.300 0.303 0.000 1.247 130 I CB 0.721 38.754 38.000 0.055 0.000 1.460 130 I HN -0.069 nan 8.210 nan 0.000 0.511 131 V N 8.259 128.354 119.914 0.302 0.000 2.328 131 V HA 0.290 4.410 4.120 0.000 0.000 0.278 131 V C -2.087 174.134 176.094 0.211 0.000 1.021 131 V CA -1.900 60.543 62.300 0.237 0.000 0.838 131 V CB 1.063 33.068 31.823 0.304 0.000 0.999 131 V HN 0.492 nan 8.190 nan 0.000 0.447 132 P HA 0.097 nan 4.420 nan 0.000 0.266 132 P C -1.731 175.612 177.300 0.072 0.000 1.195 132 P CA -1.036 62.063 63.100 -0.001 0.000 0.768 132 P CB 0.249 31.939 31.700 -0.016 0.000 0.838 133 P HA -0.228 nan 4.420 nan 0.000 0.217 133 P C 1.025 178.378 177.300 0.089 0.000 1.148 133 P CA 1.685 64.859 63.100 0.123 0.000 0.828 133 P CB 0.034 31.741 31.700 0.010 0.000 0.783 134 E N 0.742 120.965 120.200 0.038 0.000 2.107 134 E HA -0.174 4.176 4.350 0.000 0.000 0.191 134 E C 2.192 178.816 176.600 0.040 0.000 0.982 134 E CA 0.813 57.231 56.400 0.030 0.000 0.809 134 E CB -0.981 28.725 29.700 0.010 0.000 0.756 134 E HN 0.290 nan 8.360 nan 0.000 0.459 135 R N 1.002 121.531 120.500 0.048 0.000 2.153 135 R HA 0.079 4.419 4.340 0.000 0.000 0.218 135 R C 2.300 178.644 176.300 0.074 0.000 1.072 135 R CA 0.976 57.107 56.100 0.052 0.000 0.990 135 R CB -0.194 30.133 30.300 0.045 0.000 0.889 135 R HN 0.197 nan 8.270 nan 0.000 0.452 136 A N 1.388 124.269 122.820 0.102 0.000 1.892 136 A HA -0.237 4.083 4.320 0.000 0.000 0.218 136 A C 2.061 179.683 177.584 0.063 0.000 1.188 136 A CA 1.777 53.877 52.037 0.106 0.000 0.631 136 A CB -0.447 18.640 19.000 0.145 0.000 0.822 136 A HN 0.352 nan 8.150 nan 0.000 0.447 137 K N -0.587 119.843 120.400 0.051 0.000 2.217 137 K HA -0.121 4.199 4.320 0.000 0.000 0.202 137 K C 2.043 178.666 176.600 0.038 0.000 1.051 137 K CA 1.264 57.571 56.287 0.033 0.000 0.952 137 K CB -0.085 32.430 32.500 0.025 0.000 0.736 137 K HN 0.665 nan 8.250 nan 0.000 0.453 138 E N 0.617 120.843 120.200 0.043 0.000 2.051 138 E HA -0.184 4.167 4.350 0.000 0.000 0.192 138 E C 1.867 178.500 176.600 0.055 0.000 0.991 138 E CA 0.986 57.411 56.400 0.042 0.000 0.799 138 E CB -0.005 29.718 29.700 0.037 0.000 0.748 138 E HN 0.283 nan 8.360 nan 0.000 0.449 139 L N 0.442 121.708 121.223 0.071 0.000 2.191 139 L HA -0.164 4.176 4.340 0.000 0.000 0.212 139 L C 2.354 179.290 176.870 0.111 0.000 1.103 139 L CA 0.558 55.458 54.840 0.101 0.000 0.769 139 L CB -0.151 41.989 42.059 0.134 0.000 0.908 139 L HN 0.132 nan 8.230 nan 0.000 0.438 140 V N -0.742 119.219 119.914 0.079 0.000 2.719 140 V HA -0.136 3.984 4.120 0.000 0.000 0.252 140 V C 2.035 178.167 176.094 0.063 0.000 1.065 140 V CA 1.243 63.584 62.300 0.068 0.000 1.086 140 V CB -0.640 31.199 31.823 0.026 0.000 0.700 140 V HN 0.467 nan 8.190 nan 0.000 0.467 141 N N 0.528 119.260 118.700 0.052 0.000 2.135 141 N HA -0.072 4.668 4.740 0.000 0.000 0.186 141 N C 1.819 177.359 175.510 0.050 0.000 1.027 141 N CA 0.992 54.068 53.050 0.043 0.000 0.849 141 N CB -0.253 38.255 38.487 0.034 0.000 1.002 141 N HN 0.350 nan 8.380 nan 0.000 0.425 142 K N 0.358 120.791 120.400 0.056 0.000 2.097 142 K HA 0.003 4.323 4.320 0.000 0.000 0.205 142 K C 1.687 178.329 176.600 0.069 0.000 1.050 142 K CA 1.421 57.741 56.287 0.056 0.000 0.938 142 K CB -0.466 32.067 32.500 0.054 0.000 0.718 142 K HN 0.458 nan 8.250 nan 0.000 0.442 143 T N -3.702 110.911 114.554 0.099 0.000 3.043 143 T HA 0.164 4.514 4.350 0.000 0.000 0.272 143 T C 0.438 175.228 174.700 0.149 0.000 0.990 143 T CA -0.209 61.964 62.100 0.121 0.000 0.897 143 T CB -0.110 68.854 68.868 0.159 0.000 1.111 143 T HN 0.248 nan 8.240 nan 0.000 0.529 144 N N -0.181 118.599 118.700 0.134 0.000 2.800 144 N HA -0.172 4.568 4.740 0.000 0.000 0.250 144 N C -0.833 174.810 175.510 0.222 0.000 1.078 144 N CA 0.682 53.813 53.050 0.134 0.000 0.804 144 N CB -0.811 37.738 38.487 0.104 0.000 1.135 144 N HN 0.669 nan 8.380 nan 0.000 0.565 145 F N -0.153 119.836 119.950 0.065 0.000 2.650 145 F HA 0.603 5.131 4.527 0.003 0.000 0.310 145 F C -1.600 174.275 175.800 0.125 0.000 1.112 145 F CA -0.616 57.431 58.000 0.078 0.000 0.986 145 F CB 1.638 40.678 39.000 0.067 0.000 1.285 145 F HN -0.234 nan 8.300 nan 0.000 0.440 146 V N 6.238 125.745 119.914 -0.678 0.000 3.077 146 V HA 0.554 4.674 4.120 0.000 0.000 0.299 146 V C -2.172 173.600 176.094 -0.537 0.000 1.276 146 V CA -0.722 61.410 62.300 -0.280 0.000 0.993 146 V CB 2.153 33.944 31.823 -0.053 0.000 1.076 146 V HN 0.724 nan 8.190 nan 0.000 0.434 147 F N 6.334 126.149 119.950 -0.225 0.000 2.427 147 F HA 0.722 5.251 4.527 0.003 0.000 0.346 147 F C -0.800 174.990 175.800 -0.017 0.000 1.120 147 F CA -0.764 57.123 58.000 -0.189 0.000 1.033 147 F CB 1.386 40.318 39.000 -0.112 0.000 1.126 147 F HN 0.414 nan 8.300 nan 0.000 0.462 148 L N 8.077 128.782 121.223 -0.863 0.000 2.272 148 L HA 0.278 4.618 4.340 0.000 0.000 0.284 148 L C -0.391 176.073 176.870 -0.676 0.000 1.045 148 L CA -0.416 53.942 54.840 -0.803 0.000 0.842 148 L CB 0.710 42.262 42.059 -0.845 0.000 1.224 148 L HN 0.667 nan 8.230 nan 0.000 0.430 149 F N 3.262 123.015 119.950 -0.327 0.000 2.556 149 F HA 0.074 4.602 4.527 0.002 0.000 0.344 149 F C 1.602 177.598 175.800 0.327 0.000 1.255 149 F CA -0.644 57.410 58.000 0.090 0.000 1.091 149 F CB 1.003 40.315 39.000 0.520 0.000 1.325 149 F HN 0.761 nan 8.300 nan 0.000 0.627 150 A N 3.997 127.155 122.820 0.563 0.000 1.929 150 A HA -0.350 3.970 4.320 0.000 0.000 0.221 150 A C 2.159 179.933 177.584 0.316 0.000 1.211 150 A CA 2.329 54.721 52.037 0.591 0.000 0.657 150 A CB -0.902 18.312 19.000 0.357 0.000 0.827 150 A HN 0.855 nan 8.150 nan 0.000 0.462 151 Q N -2.333 117.457 119.800 -0.016 0.000 2.197 151 Q HA -0.243 4.097 4.340 0.000 0.000 0.207 151 Q C 1.550 177.190 176.000 -0.600 0.000 0.984 151 Q CA 2.228 57.777 55.803 -0.422 0.000 0.869 151 Q CB -0.172 28.051 28.738 -0.857 0.000 0.906 151 Q HN 0.839 nan 8.270 nan 0.000 0.426 152 Y N -2.605 117.603 120.300 -0.154 0.000 2.524 152 Y HA 0.033 4.583 4.550 -0.000 0.000 0.270 152 Y C 0.888 176.680 175.900 -0.179 0.000 1.094 152 Y CA 0.251 58.251 58.100 -0.167 0.000 1.276 152 Y CB 0.261 38.602 38.460 -0.197 0.000 1.130 152 Y HN 0.097 nan 8.280 nan 0.000 0.536 153 Y N -0.937 119.382 120.300 0.031 0.000 2.490 153 Y HA 0.063 4.613 4.550 0.000 0.000 0.281 153 Y C 0.440 176.098 175.900 -0.403 0.000 1.174 153 Y CA 0.627 58.640 58.100 -0.145 0.000 1.295 153 Y CB -0.046 38.305 38.460 -0.182 0.000 1.062 153 Y HN 0.122 nan 8.280 nan 0.000 0.522 154 H N -0.425 118.697 119.070 0.088 0.000 2.712 154 H HA 0.174 4.730 4.556 0.000 0.000 0.226 154 H C -1.873 173.435 175.328 -0.034 0.000 1.422 154 H CA -1.340 54.734 56.048 0.043 0.000 1.270 154 H CB 0.647 30.458 29.762 0.082 0.000 1.891 154 H HN 0.178 nan 8.280 nan 0.000 0.518 155 P HA -0.136 nan 4.420 nan 0.000 0.218 155 P C 1.490 178.775 177.300 -0.025 0.000 1.148 155 P CA 1.090 64.169 63.100 -0.036 0.000 0.822 155 P CB 0.318 31.992 31.700 -0.044 0.000 0.784 156 A N -0.177 122.646 122.820 0.004 0.000 2.076 156 A HA -0.139 4.181 4.320 0.000 0.000 0.220 156 A C 2.146 179.711 177.584 -0.033 0.000 1.160 156 A CA 1.438 53.472 52.037 -0.004 0.000 0.653 156 A CB -1.228 17.785 19.000 0.021 0.000 0.801 156 A HN 0.045 nan 8.150 nan 0.000 0.455 157 M N 0.389 119.966 119.600 -0.039 0.000 2.446 157 M HA -0.151 4.329 4.480 0.000 0.000 0.263 157 M C 1.906 178.119 176.300 -0.145 0.000 1.066 157 M CA 1.713 56.937 55.300 -0.126 0.000 1.087 157 M CB -1.022 31.505 32.600 -0.122 0.000 1.406 157 M HN 0.752 nan 8.290 nan 0.000 0.459 158 K N -0.560 119.779 120.400 -0.101 0.000 2.209 158 K HA -0.115 4.205 4.320 0.000 0.000 0.204 158 K C 1.233 177.783 176.600 -0.082 0.000 1.048 158 K CA 1.226 57.458 56.287 -0.092 0.000 0.940 158 K CB -0.440 32.017 32.500 -0.072 0.000 0.729 158 K HN 0.249 nan 8.250 nan 0.000 0.451 159 N N 0.826 119.480 118.700 -0.077 0.000 2.520 159 N HA -0.059 4.682 4.740 0.000 0.000 0.185 159 N C 0.849 176.317 175.510 -0.070 0.000 1.068 159 N CA 0.907 53.923 53.050 -0.058 0.000 0.911 159 N CB 0.407 38.871 38.487 -0.039 0.000 0.961 159 N HN 0.113 nan 8.380 nan 0.000 0.446 160 V N -0.178 119.658 119.914 -0.130 0.000 3.346 160 V HA 0.269 4.389 4.120 0.000 0.000 0.309 160 V C 1.698 177.704 176.094 -0.147 0.000 1.457 160 V CA 0.169 62.377 62.300 -0.152 0.000 1.069 160 V CB 0.455 32.083 31.823 -0.324 0.000 0.944 160 V HN 0.104 nan 8.190 nan 0.000 0.449 161 A N 1.086 123.833 122.820 -0.122 0.000 1.845 161 A HA -0.258 4.063 4.320 0.000 0.000 0.215 161 A C 2.014 179.566 177.584 -0.054 0.000 1.195 161 A CA 2.350 54.331 52.037 -0.094 0.000 0.616 161 A CB -0.755 18.195 19.000 -0.083 0.000 0.832 161 A HN 0.604 nan 8.150 nan 0.000 0.443 162 N N -0.356 118.321 118.700 -0.039 0.000 2.149 162 N HA -0.154 4.587 4.740 0.000 0.000 0.188 162 N C 1.638 177.142 175.510 -0.009 0.000 1.019 162 N CA 1.507 54.545 53.050 -0.019 0.000 0.857 162 N CB -0.099 38.380 38.487 -0.014 0.000 0.997 162 N HN 0.231 nan 8.380 nan 0.000 0.426 163 V N 1.361 121.270 119.914 -0.008 0.000 2.307 163 V HA -0.156 3.964 4.120 0.000 0.000 0.245 163 V C 2.389 178.495 176.094 0.020 0.000 1.045 163 V CA 1.502 63.810 62.300 0.014 0.000 1.024 163 V CB -0.474 31.367 31.823 0.030 0.000 0.651 163 V HN 0.345 nan 8.190 nan 0.000 0.449 164 R N 0.062 120.566 120.500 0.007 0.000 2.115 164 R HA -0.172 4.168 4.340 0.000 0.000 0.230 164 R C 2.332 178.642 176.300 0.016 0.000 1.111 164 R CA 1.349 57.462 56.100 0.022 0.000 0.976 164 R CB -0.303 29.997 30.300 -0.000 0.000 0.870 164 R HN 0.347 nan 8.270 nan 0.000 0.445 165 K N 0.652 121.053 120.400 0.002 0.000 2.025 165 K HA -0.069 4.251 4.320 0.000 0.000 0.207 165 K C 1.830 178.436 176.600 0.009 0.000 1.049 165 K CA 1.947 58.236 56.287 0.003 0.000 0.933 165 K CB -0.368 32.130 32.500 -0.004 0.000 0.714 165 K HN -0.029 nan 8.250 nan 0.000 0.438 166 T N 1.310 115.870 114.554 0.010 0.000 2.777 166 T HA -0.024 4.327 4.350 0.000 0.000 0.266 166 T C 1.747 176.457 174.700 0.017 0.000 1.040 166 T CA 1.377 63.484 62.100 0.013 0.000 1.141 166 T CB -0.187 68.689 68.868 0.012 0.000 0.868 166 T HN 0.101 nan 8.240 nan 0.000 0.444 167 L N 0.643 121.880 121.223 0.024 0.000 2.083 167 L HA 0.052 4.392 4.340 0.000 0.000 0.209 167 L C 2.367 179.252 176.870 0.025 0.000 1.083 167 L CA 1.097 55.954 54.840 0.028 0.000 0.752 167 L CB -1.068 41.015 42.059 0.040 0.000 0.899 167 L HN 0.532 nan 8.230 nan 0.000 0.433 168 G N 0.912 109.727 108.800 0.025 0.000 2.180 168 G HA2 -0.317 3.643 3.960 0.000 0.000 0.263 168 G HA3 -0.317 3.643 3.960 0.000 0.000 0.263 168 G C 0.325 175.239 174.900 0.024 0.000 0.989 168 G CA 0.888 46.001 45.100 0.021 0.000 0.692 168 G HN 0.534 nan 8.290 nan 0.000 0.526 169 I N -3.756 116.834 120.570 0.032 0.000 3.023 169 I HA 0.827 4.997 4.170 0.000 0.000 0.312 169 I C 0.433 176.580 176.117 0.051 0.000 1.056 169 I CA -1.897 59.423 61.300 0.035 0.000 1.033 169 I CB 1.225 39.245 38.000 0.034 0.000 1.233 169 I HN -0.076 nan 8.210 nan 0.000 0.462 170 R N 1.268 121.802 120.500 0.057 0.000 2.539 170 R HA 0.475 4.815 4.340 0.000 0.000 0.275 170 R C -0.084 176.264 176.300 0.080 0.000 1.077 170 R CA 0.002 56.152 56.100 0.083 0.000 1.097 170 R CB 1.098 31.465 30.300 0.112 0.000 1.018 170 R HN 0.909 nan 8.270 nan 0.000 0.483 171 T N -2.129 112.478 114.554 0.089 0.000 2.693 171 T HA 0.268 4.618 4.350 0.000 0.000 0.278 171 T C 1.095 175.775 174.700 -0.033 0.000 0.994 171 T CA -0.941 61.187 62.100 0.047 0.000 1.033 171 T CB 0.640 69.582 68.868 0.124 0.000 1.342 171 T HN 0.572 nan 8.240 nan 0.000 0.538 172 I N -0.425 120.020 120.570 -0.209 0.000 2.454 172 I HA -0.023 4.148 4.170 0.000 0.000 0.254 172 I C 1.638 177.547 176.117 -0.347 0.000 1.156 172 I CA 1.342 62.404 61.300 -0.396 0.000 1.433 172 I CB -0.229 37.310 38.000 -0.769 0.000 1.082 172 I HN 0.643 nan 8.210 nan 0.000 0.432 173 F N 0.907 120.815 119.950 -0.070 0.000 2.293 173 F HA -0.167 4.360 4.527 0.000 0.000 0.300 173 F C 2.178 177.969 175.800 -0.015 0.000 1.086 173 F CA 0.949 58.939 58.000 -0.017 0.000 1.375 173 F CB -0.517 38.493 39.000 0.018 0.000 1.045 173 F HN 0.158 nan 8.300 nan 0.000 0.516 174 N N 0.977 119.770 118.700 0.155 0.000 2.573 174 N HA -0.077 4.663 4.740 0.000 0.000 0.187 174 N C 1.473 177.026 175.510 0.071 0.000 1.107 174 N CA 1.275 54.399 53.050 0.122 0.000 0.918 174 N CB -0.051 38.521 38.487 0.143 0.000 0.966 174 N HN 0.484 nan 8.380 nan 0.000 0.448 175 I N -3.916 116.644 120.570 -0.016 0.000 4.240 175 I HA 0.194 4.364 4.170 0.000 0.000 0.331 175 I C 1.162 177.238 176.117 -0.067 0.000 1.381 175 I CA -0.075 61.166 61.300 -0.100 0.000 1.136 175 I CB 0.011 37.825 38.000 -0.309 0.000 1.137 175 I HN -0.161 nan 8.210 nan 0.000 0.411 176 L N 1.467 122.684 121.223 -0.011 0.000 2.249 176 L HA 0.263 4.604 4.340 0.000 0.000 0.207 176 L C 2.701 179.611 176.870 0.067 0.000 1.090 176 L CA 1.208 56.066 54.840 0.029 0.000 0.802 176 L CB -0.610 41.488 42.059 0.065 0.000 0.947 176 L HN 0.414 nan 8.230 nan 0.000 0.453 177 G N 1.959 110.790 108.800 0.052 0.000 2.624 177 G HA2 -0.277 3.683 3.960 0.000 0.000 0.221 177 G HA3 -0.277 3.683 3.960 0.000 0.000 0.221 177 G C -0.544 174.428 174.900 0.120 0.000 1.169 177 G CA 1.246 46.368 45.100 0.037 0.000 0.771 177 G HN 0.312 nan 8.290 nan 0.000 0.598 178 P HA 0.011 nan 4.420 nan 0.000 0.228 178 P C 1.352 178.777 177.300 0.209 0.000 1.151 178 P CA 0.809 63.994 63.100 0.142 0.000 0.770 178 P CB -0.085 31.660 31.700 0.076 0.000 0.786 179 L N -0.335 121.005 121.223 0.195 0.000 2.667 179 L HA 0.159 4.499 4.340 0.000 0.000 0.232 179 L C 1.032 178.036 176.870 0.224 0.000 1.138 179 L CA 0.493 55.487 54.840 0.255 0.000 0.921 179 L CB -0.374 41.798 42.059 0.189 0.000 1.180 179 L HN -0.001 nan 8.230 nan 0.000 0.487 180 T N -4.253 110.440 114.554 0.232 0.000 3.483 180 T HA 0.126 4.476 4.350 0.000 0.000 0.258 180 T C 0.303 175.087 174.700 0.140 0.000 1.013 180 T CA -0.562 61.660 62.100 0.203 0.000 1.078 180 T CB -0.354 68.634 68.868 0.200 0.000 1.111 180 T HN 0.057 nan 8.240 nan 0.000 0.538 181 N N 2.658 121.399 118.700 0.069 0.000 2.411 181 N HA 0.063 4.803 4.740 0.000 0.000 0.265 181 N C -1.699 173.669 175.510 -0.236 0.000 1.266 181 N CA -1.094 51.861 53.050 -0.157 0.000 0.889 181 N CB 1.521 40.011 38.487 0.006 0.000 1.069 181 N HN 0.119 nan 8.380 nan 0.000 0.476 182 P HA -0.060 nan 4.420 nan 0.000 0.219 182 P C 0.415 177.597 177.300 -0.196 0.000 1.146 182 P CA 1.011 63.932 63.100 -0.297 0.000 0.808 182 P CB 0.220 31.671 31.700 -0.415 0.000 0.779 183 A N -0.841 121.856 122.820 -0.205 0.000 2.251 183 A HA 0.102 4.422 4.320 0.000 0.000 0.209 183 A C 0.946 178.473 177.584 -0.095 0.000 1.187 183 A CA 0.525 52.483 52.037 -0.132 0.000 0.823 183 A CB -1.213 17.708 19.000 -0.132 0.000 0.846 183 A HN 0.175 nan 8.150 nan 0.000 0.486 184 N N -1.823 116.813 118.700 -0.106 0.000 2.754 184 N HA -0.186 4.554 4.740 0.000 0.000 0.248 184 N C -0.006 175.445 175.510 -0.099 0.000 1.093 184 N CA 0.844 53.825 53.050 -0.114 0.000 0.699 184 N CB -1.885 36.540 38.487 -0.105 0.000 1.016 184 N HN 0.791 nan 8.380 nan 0.000 0.552 185 A N 0.508 123.301 122.820 -0.045 0.000 2.548 185 A HA 0.164 4.485 4.320 0.000 0.000 0.247 185 A C 1.321 178.916 177.584 0.019 0.000 1.067 185 A CA 0.228 52.281 52.037 0.027 0.000 0.757 185 A CB 0.369 19.419 19.000 0.083 0.000 0.996 185 A HN 0.325 nan 8.150 nan 0.000 0.504 186 K N 1.435 121.827 120.400 -0.013 0.000 2.418 186 K HA 0.039 4.360 4.320 0.000 0.000 0.195 186 K C -0.748 175.729 176.600 -0.205 0.000 1.035 186 K CA 0.864 57.047 56.287 -0.173 0.000 1.003 186 K CB -0.026 32.273 32.500 -0.335 0.000 0.793 186 K HN 0.742 nan 8.250 nan 0.000 0.494 187 Y N 0.567 120.977 120.300 0.183 0.000 2.364 187 Y HA 0.410 4.960 4.550 0.000 0.000 0.340 187 Y C 0.165 176.154 175.900 0.149 0.000 0.975 187 Y CA -0.868 57.322 58.100 0.151 0.000 1.089 187 Y CB 1.885 40.390 38.460 0.074 0.000 1.192 187 Y HN -0.092 nan 8.280 nan 0.000 0.454 188 Q N 2.476 122.406 119.800 0.215 0.000 2.527 188 Q HA 0.603 4.944 4.340 0.000 0.000 0.280 188 Q C -2.522 173.515 176.000 0.062 0.000 0.977 188 Q CA -0.993 54.886 55.803 0.127 0.000 0.837 188 Q CB 2.196 30.997 28.738 0.106 0.000 1.454 188 Q HN 0.702 nan 8.270 nan 0.000 0.387 189 L N 4.578 125.844 121.223 0.072 0.000 2.342 189 L HA 0.670 5.010 4.340 0.000 0.000 0.276 189 L C -1.547 175.352 176.870 0.048 0.000 0.997 189 L CA -0.354 54.527 54.840 0.067 0.000 0.838 189 L CB 1.548 43.660 42.059 0.088 0.000 1.224 189 L HN 0.823 nan 8.230 nan 0.000 0.416 190 M N 3.868 123.484 119.600 0.027 0.000 2.142 190 M HA 0.815 5.295 4.480 0.000 0.000 0.299 190 M C -0.115 176.217 176.300 0.052 0.000 0.960 190 M CA -0.458 54.862 55.300 0.033 0.000 0.920 190 M CB 1.501 34.102 32.600 0.003 0.000 1.541 190 M HN 0.592 nan 8.290 nan 0.000 0.429 191 G N 2.631 111.475 108.800 0.074 0.000 2.503 191 G HA2 0.567 4.527 3.960 0.000 0.000 0.257 191 G HA3 0.567 4.527 3.960 0.000 0.000 0.257 191 G C -0.432 174.539 174.900 0.118 0.000 1.214 191 G CA -0.459 44.706 45.100 0.108 0.000 0.839 191 G HN 1.143 nan 8.290 nan 0.000 0.559 192 V N -0.020 119.993 119.914 0.164 0.000 3.001 192 V HA 0.734 4.854 4.120 0.000 0.000 0.314 192 V C 0.275 176.546 176.094 0.294 0.000 1.099 192 V CA -1.026 61.348 62.300 0.123 0.000 0.989 192 V CB 1.820 33.667 31.823 0.041 0.000 1.040 192 V HN 0.906 nan 8.190 nan 0.000 0.434 193 F N 1.084 121.196 119.950 0.269 0.000 2.660 193 F HA 0.767 5.294 4.527 0.000 0.000 0.302 193 F C 0.440 176.338 175.800 0.163 0.000 1.103 193 F CA -0.235 57.946 58.000 0.301 0.000 1.340 193 F CB -0.767 38.361 39.000 0.212 0.000 1.048 193 F HN 0.842 nan 8.300 nan 0.000 0.551 194 S N -1.529 114.018 115.700 -0.255 0.000 2.558 194 S HA 0.305 4.775 4.470 0.000 0.000 0.277 194 S C 0.026 174.087 174.600 -0.899 0.000 1.143 194 S CA -1.038 56.708 58.200 -0.756 0.000 0.865 194 S CB 1.402 64.332 63.200 -0.450 0.000 1.102 194 S HN 0.166 nan 8.310 nan 0.000 0.454 195 K N 0.885 120.683 120.400 -1.004 0.000 2.103 195 K HA -0.106 4.214 4.320 0.000 0.000 0.207 195 K C 1.104 177.492 176.600 -0.353 0.000 1.048 195 K CA 1.975 57.925 56.287 -0.563 0.000 0.930 195 K CB -0.239 31.988 32.500 -0.455 0.000 0.716 195 K HN 0.605 nan 8.250 nan 0.000 0.444 196 D N 0.111 120.282 120.400 -0.381 0.000 2.149 196 D HA -0.156 4.485 4.640 0.000 0.000 0.198 196 D C 1.747 177.914 176.300 -0.221 0.000 0.990 196 D CA 1.183 55.006 54.000 -0.295 0.000 0.839 196 D CB -0.100 40.499 40.800 -0.335 0.000 0.948 196 D HN 0.331 nan 8.370 nan 0.000 0.460 197 H N 0.380 119.281 119.070 -0.282 0.000 2.524 197 H HA 0.088 4.644 4.556 0.000 0.000 0.282 197 H C 2.329 177.546 175.328 -0.184 0.000 1.016 197 H CA 0.000 55.888 56.048 -0.267 0.000 1.270 197 H CB -0.127 29.387 29.762 -0.414 0.000 1.394 197 H HN 0.178 nan 8.280 nan 0.000 0.568 198 L N 0.146 121.334 121.223 -0.058 0.000 1.994 198 L HA -0.178 4.162 4.340 0.000 0.000 0.208 198 L C 2.383 179.243 176.870 -0.017 0.000 1.071 198 L CA 1.584 56.410 54.840 -0.023 0.000 0.745 198 L CB -0.197 41.853 42.059 -0.015 0.000 0.892 198 L HN 0.219 nan 8.230 nan 0.000 0.431 199 D N -0.193 120.184 120.400 -0.038 0.000 2.097 199 D HA -0.203 4.437 4.640 0.000 0.000 0.195 199 D C 2.156 178.445 176.300 -0.018 0.000 0.989 199 D CA 1.251 55.233 54.000 -0.030 0.000 0.827 199 D CB 0.194 40.965 40.800 -0.047 0.000 0.966 199 D HN 0.154 nan 8.370 nan 0.000 0.456 200 L N 0.888 122.100 121.223 -0.018 0.000 1.994 200 L HA -0.118 4.223 4.340 0.000 0.000 0.208 200 L C 2.419 179.284 176.870 -0.009 0.000 1.071 200 L CA 1.405 56.240 54.840 -0.009 0.000 0.745 200 L CB -0.607 41.452 42.059 -0.000 0.000 0.892 200 L HN 0.041 nan 8.230 nan 0.000 0.431 201 L N -0.700 120.510 121.223 -0.021 0.000 2.141 201 L HA -0.145 4.196 4.340 0.000 0.000 0.209 201 L C 2.689 179.559 176.870 0.001 0.000 1.094 201 L CA 1.228 56.052 54.840 -0.028 0.000 0.763 201 L CB -0.736 41.286 42.059 -0.061 0.000 0.908 201 L HN 0.527 nan 8.230 nan 0.000 0.437 202 S N -0.198 115.505 115.700 0.005 0.000 2.383 202 S HA -0.195 4.275 4.470 0.000 0.000 0.227 202 S C 1.935 176.573 174.600 0.064 0.000 1.026 202 S CA 0.870 59.082 58.200 0.020 0.000 0.981 202 S CB -0.229 62.977 63.200 0.011 0.000 0.818 202 S HN 0.364 nan 8.310 nan 0.000 0.472 203 K N 1.081 121.514 120.400 0.055 0.000 2.155 203 K HA 0.102 4.422 4.320 0.000 0.000 0.203 203 K C 2.414 179.104 176.600 0.150 0.000 1.052 203 K CA 1.238 57.584 56.287 0.099 0.000 0.948 203 K CB -0.169 32.362 32.500 0.053 0.000 0.728 203 K HN 0.400 nan 8.250 nan 0.000 0.448 204 S N 1.075 116.832 115.700 0.095 0.000 2.345 204 S HA -0.082 4.388 4.470 0.000 0.000 0.219 204 S C 2.206 176.886 174.600 0.134 0.000 1.031 204 S CA 1.015 59.271 58.200 0.092 0.000 0.984 204 S CB -0.212 63.018 63.200 0.051 0.000 0.874 204 S HN 0.393 nan 8.310 nan 0.000 0.451 205 A N 1.077 123.974 122.820 0.130 0.000 1.948 205 A HA -0.186 4.134 4.320 0.000 0.000 0.220 205 A C 1.940 179.672 177.584 0.248 0.000 1.177 205 A CA 1.806 53.945 52.037 0.171 0.000 0.636 205 A CB -1.101 17.884 19.000 -0.024 0.000 0.815 205 A HN 0.556 nan 8.150 nan 0.000 0.449 206 Y N 1.027 121.374 120.300 0.078 0.000 2.193 206 Y HA -0.200 4.350 4.550 0.000 0.000 0.285 206 Y C 1.649 177.604 175.900 0.092 0.000 1.166 206 Y CA 2.153 60.298 58.100 0.076 0.000 1.181 206 Y CB -0.251 38.235 38.460 0.043 0.000 0.976 206 Y HN 0.510 nan 8.280 nan 0.000 0.520 207 E N -0.797 119.385 120.200 -0.030 0.000 2.444 207 E HA 0.070 4.420 4.350 0.000 0.000 0.191 207 E C 0.719 177.294 176.600 -0.043 0.000 1.041 207 E CA -0.178 56.144 56.400 -0.131 0.000 0.883 207 E CB 0.196 29.864 29.700 -0.052 0.000 1.024 207 E HN 0.240 nan 8.360 nan 0.000 0.470 208 L N 0.562 121.819 121.223 0.057 0.000 2.700 208 L HA 0.108 4.448 4.340 0.000 0.000 0.234 208 L C -0.014 176.754 176.870 -0.169 0.000 1.156 208 L CA 0.489 55.338 54.840 0.015 0.000 0.946 208 L CB -0.770 41.395 42.059 0.176 0.000 1.216 208 L HN 0.125 nan 8.230 nan 0.000 0.493 209 D N -0.525 119.803 120.400 -0.120 0.000 2.737 209 D HA -0.260 4.380 4.640 0.000 0.000 0.243 209 D C -0.270 175.862 176.300 -0.281 0.000 1.109 209 D CA 0.413 54.302 54.000 -0.185 0.000 0.702 209 D CB -1.162 39.517 40.800 -0.201 0.000 1.068 209 D HN 0.058 nan 8.370 nan 0.000 0.432 210 F N -0.035 119.853 119.950 -0.103 0.000 2.408 210 F HA 0.472 4.999 4.527 0.000 0.000 0.325 210 F C 1.918 177.608 175.800 -0.184 0.000 1.082 210 F CA -0.820 57.096 58.000 -0.139 0.000 1.032 210 F CB 0.698 39.641 39.000 -0.095 0.000 1.259 210 F HN -0.140 nan 8.300 nan 0.000 0.503 211 N N 0.584 119.199 118.700 -0.141 0.000 2.278 211 N HA 0.002 4.742 4.740 0.000 0.000 0.181 211 N C -0.322 175.126 175.510 -0.103 0.000 1.023 211 N CA 0.909 53.822 53.050 -0.229 0.000 0.862 211 N CB 0.122 38.256 38.487 -0.588 0.000 1.003 211 N HN 0.442 nan 8.380 nan 0.000 0.431 212 K N 0.076 120.400 120.400 -0.127 0.000 2.571 212 K HA 0.382 4.702 4.320 0.000 0.000 0.252 212 K C -1.998 174.611 176.600 0.014 0.000 0.956 212 K CA -0.378 55.920 56.287 0.018 0.000 0.822 212 K CB 1.517 34.072 32.500 0.091 0.000 1.286 212 K HN -0.018 nan 8.250 nan 0.000 0.439 213 I N 5.804 126.335 120.570 -0.066 0.000 2.498 213 I HA 0.497 4.667 4.170 0.000 0.000 0.290 213 I C -1.429 174.647 176.117 -0.069 0.000 1.032 213 I CA -0.985 60.191 61.300 -0.208 0.000 1.073 213 I CB 1.212 38.763 38.000 -0.748 0.000 1.251 213 I HN 0.644 nan 8.210 nan 0.000 0.426 214 I N 7.932 128.502 120.570 -0.001 0.000 2.362 214 I HA 0.321 4.491 4.170 0.000 0.000 0.289 214 I C -1.046 175.100 176.117 0.048 0.000 0.994 214 I CA -0.721 60.626 61.300 0.078 0.000 1.158 214 I CB 1.668 39.777 38.000 0.181 0.000 1.315 214 I HN 0.406 nan 8.210 nan 0.000 0.451 215 L N 7.692 128.945 121.223 0.049 0.000 2.309 215 L HA 0.643 4.983 4.340 0.000 0.000 0.282 215 L C -0.126 176.804 176.870 0.100 0.000 1.036 215 L CA -0.531 54.339 54.840 0.051 0.000 0.806 215 L CB 1.766 43.840 42.059 0.025 0.000 1.220 215 L HN 0.399 nan 8.230 nan 0.000 0.429 216 V N 0.062 120.047 119.914 0.117 0.000 3.007 216 V HA 0.641 4.761 4.120 0.000 0.000 0.311 216 V C -1.732 174.502 176.094 0.235 0.000 1.120 216 V CA -0.895 61.497 62.300 0.154 0.000 0.980 216 V CB 1.984 33.870 31.823 0.106 0.000 1.033 216 V HN 0.597 nan 8.190 nan 0.000 0.429 217 Y N 1.666 122.042 120.300 0.126 0.000 2.331 217 Y HA 0.825 5.376 4.550 0.001 0.000 0.326 217 Y C 0.026 176.030 175.900 0.172 0.000 1.020 217 Y CA -0.381 57.810 58.100 0.152 0.000 1.136 217 Y CB 1.696 40.254 38.460 0.163 0.000 1.157 217 Y HN 1.189 nan 8.280 nan 0.000 0.444 218 G N 4.979 113.557 108.800 -0.370 0.000 2.379 218 G HA2 0.434 4.394 3.960 0.000 0.000 0.327 218 G HA3 0.434 4.394 3.960 0.000 0.000 0.327 218 G C -1.059 173.560 174.900 -0.469 0.000 1.145 218 G CA -0.839 44.074 45.100 -0.311 0.000 0.905 218 G HN 0.690 nan 8.290 nan 0.000 0.466 219 E N 2.339 122.372 120.200 -0.279 0.000 2.418 219 E HA 0.065 4.416 4.350 0.000 0.000 0.261 219 E C -1.514 175.002 176.600 -0.140 0.000 1.070 219 E CA -1.242 55.052 56.400 -0.177 0.000 0.931 219 E CB 1.540 31.214 29.700 -0.043 0.000 0.954 219 E HN 0.324 nan 8.360 nan 0.000 0.439 220 P HA 0.066 nan 4.420 nan 0.000 0.257 220 P C -0.143 177.147 177.300 -0.015 0.000 1.325 220 P CA 0.243 63.317 63.100 -0.044 0.000 0.850 220 P CB 0.276 31.959 31.700 -0.028 0.000 1.324 221 G N 0.136 108.871 108.800 -0.107 0.000 2.329 221 G HA2 0.074 4.034 3.960 0.000 0.000 0.234 221 G HA3 0.074 4.034 3.960 0.000 0.000 0.234 221 G C -0.848 174.084 174.900 0.053 0.000 2.693 221 G CA -0.694 44.431 45.100 0.042 0.000 1.036 221 G HN 0.155 nan 8.290 nan 0.000 0.602 222 I N 0.840 121.368 120.570 -0.071 0.000 2.730 222 I HA 0.359 4.529 4.170 0.000 0.000 0.298 222 I C -0.365 175.823 176.117 0.118 0.000 1.089 222 I CA -1.195 60.139 61.300 0.056 0.000 1.041 222 I CB 2.358 40.382 38.000 0.040 0.000 1.235 222 I HN 0.336 nan 8.210 nan 0.000 0.423 223 D N 4.326 124.838 120.400 0.186 0.000 3.060 223 D HA 0.230 4.870 4.640 0.000 0.000 0.245 223 D C -0.164 176.213 176.300 0.129 0.000 1.274 223 D CA 0.046 54.164 54.000 0.197 0.000 0.864 223 D CB 0.234 41.163 40.800 0.214 0.000 1.073 223 D HN 0.609 nan 8.370 nan 0.000 0.473 224 E N -1.267 118.998 120.200 0.108 0.000 2.425 224 E HA 0.315 4.665 4.350 0.000 0.000 0.272 224 E C -1.002 175.642 176.600 0.073 0.000 1.061 224 E CA -1.129 55.315 56.400 0.072 0.000 0.877 224 E CB 1.502 31.242 29.700 0.066 0.000 1.590 224 E HN -0.137 nan 8.360 nan 0.000 0.462 225 V N 1.605 121.549 119.914 0.050 0.000 2.555 225 V HA 0.067 4.187 4.120 0.000 0.000 0.286 225 V C 0.316 176.494 176.094 0.140 0.000 1.044 225 V CA 0.027 62.358 62.300 0.051 0.000 1.026 225 V CB 1.250 33.067 31.823 -0.009 0.000 0.981 225 V HN 0.581 nan 8.190 nan 0.000 0.480 226 S N 7.497 123.226 115.700 0.049 0.000 2.509 226 S HA 0.147 4.617 4.470 0.000 0.000 0.287 226 S C -0.921 173.694 174.600 0.025 0.000 1.248 226 S CA -0.835 57.373 58.200 0.014 0.000 1.089 226 S CB 0.617 63.775 63.200 -0.070 0.000 0.900 226 S HN 0.736 nan 8.310 nan 0.000 0.496 227 P HA 0.118 nan 4.420 nan 0.000 0.251 227 P C 1.034 178.263 177.300 -0.119 0.000 1.223 227 P CA 0.254 63.300 63.100 -0.091 0.000 0.796 227 P CB -0.090 31.363 31.700 -0.411 0.000 1.068 228 I N -5.053 115.445 120.570 -0.120 0.000 4.032 228 I HA 0.466 4.636 4.170 0.000 0.000 0.313 228 I C 0.907 176.982 176.117 -0.070 0.000 1.272 228 I CA 0.141 61.380 61.300 -0.103 0.000 1.307 228 I CB 0.364 38.293 38.000 -0.119 0.000 1.155 228 I HN -0.144 nan 8.210 nan 0.000 0.431 229 G N 1.043 109.802 108.800 -0.068 0.000 3.319 229 G HA2 0.271 4.231 3.960 0.000 0.000 0.158 229 G HA3 0.271 4.231 3.960 0.000 0.000 0.158 229 G C -1.173 173.670 174.900 -0.095 0.000 1.205 229 G CA -0.505 44.555 45.100 -0.066 0.000 1.252 229 G HN 0.114 nan 8.290 nan 0.000 0.668 230 N N 0.729 119.351 118.700 -0.129 0.000 2.483 230 N HA 0.538 5.278 4.740 0.000 0.000 0.269 230 N C -0.991 174.339 175.510 -0.300 0.000 1.209 230 N CA 0.488 53.372 53.050 -0.277 0.000 0.969 230 N CB 1.406 39.645 38.487 -0.414 0.000 1.173 230 N HN 0.282 nan 8.380 nan 0.000 0.475 231 T N 1.546 115.843 114.554 -0.427 0.000 2.949 231 T HA 0.369 4.719 4.350 0.000 0.000 0.300 231 T C -0.656 173.814 174.700 -0.384 0.000 0.988 231 T CA -0.433 61.504 62.100 -0.272 0.000 0.993 231 T CB 0.091 68.871 68.868 -0.146 0.000 0.984 231 T HN 0.163 nan 8.240 nan 0.000 0.442 232 F N 3.440 123.426 119.950 0.061 0.000 2.411 232 F HA 0.585 5.112 4.527 0.000 0.000 0.355 232 F C 0.450 176.302 175.800 0.088 0.000 1.117 232 F CA -0.762 57.289 58.000 0.085 0.000 1.139 232 F CB 1.059 40.144 39.000 0.142 0.000 1.120 232 F HN 0.254 nan 8.300 nan 0.000 0.493 233 M N 4.433 124.135 119.600 0.169 0.000 2.465 233 M HA 0.476 4.956 4.480 0.000 0.000 0.316 233 M C -1.432 174.950 176.300 0.136 0.000 1.121 233 M CA -0.721 54.660 55.300 0.135 0.000 0.934 233 M CB 1.608 34.256 32.600 0.081 0.000 1.692 233 M HN 0.353 nan 8.290 nan 0.000 0.444 234 K N 5.956 126.429 120.400 0.120 0.000 2.450 234 K HA 0.505 4.825 4.320 0.000 0.000 0.257 234 K C -1.301 175.359 176.600 0.100 0.000 0.953 234 K CA -0.316 56.027 56.287 0.094 0.000 0.844 234 K CB 1.617 34.154 32.500 0.063 0.000 1.103 234 K HN 0.757 nan 8.250 nan 0.000 0.429 235 I N 3.416 124.055 120.570 0.116 0.000 2.297 235 I HA 0.182 4.352 4.170 0.000 0.000 0.291 235 I C -0.051 176.120 176.117 0.090 0.000 1.033 235 I CA -0.951 60.431 61.300 0.137 0.000 1.253 235 I CB 1.147 39.271 38.000 0.206 0.000 1.396 235 I HN 0.028 nan 8.210 nan 0.000 0.476 236 V N 5.947 125.905 119.914 0.073 0.000 2.435 236 V HA 0.647 4.768 4.120 0.000 0.000 0.290 236 V C 0.095 176.259 176.094 0.116 0.000 1.030 236 V CA -0.185 62.168 62.300 0.088 0.000 0.881 236 V CB 1.606 33.474 31.823 0.075 0.000 0.983 236 V HN 0.943 nan 8.190 nan 0.000 0.445 237 S N 3.617 119.421 115.700 0.174 0.000 2.636 237 S HA 0.465 4.935 4.470 0.000 0.000 0.268 237 S C 0.288 175.024 174.600 0.226 0.000 1.159 237 S CA -1.002 57.292 58.200 0.157 0.000 0.815 237 S CB 1.658 64.918 63.200 0.099 0.000 1.130 237 S HN 0.371 nan 8.310 nan 0.000 0.471 238 K N 1.032 121.517 120.400 0.142 0.000 2.160 238 K HA -0.085 4.235 4.320 0.000 0.000 0.206 238 K C 1.731 178.445 176.600 0.191 0.000 1.047 238 K CA 1.446 57.809 56.287 0.127 0.000 0.930 238 K CB -0.420 32.112 32.500 0.053 0.000 0.720 238 K HN 0.593 nan 8.250 nan 0.000 0.450 239 R N 0.085 120.673 120.500 0.147 0.000 2.276 239 R HA 0.039 4.379 4.340 0.000 0.000 0.203 239 R C 1.063 177.427 176.300 0.108 0.000 1.017 239 R CA 0.543 56.712 56.100 0.114 0.000 1.010 239 R CB 0.184 30.527 30.300 0.071 0.000 0.900 239 R HN 0.320 nan 8.270 nan 0.000 0.469 240 G N 0.432 109.313 108.800 0.134 0.000 2.302 240 G HA2 0.004 3.965 3.960 0.000 0.000 0.276 240 G HA3 0.004 3.965 3.960 0.000 0.000 0.276 240 G C -1.450 173.377 174.900 -0.121 0.000 1.316 240 G CA -1.050 44.001 45.100 -0.082 0.000 0.988 240 G HN 0.020 nan 8.290 nan 0.000 0.479 241 I N 1.242 121.693 120.570 -0.198 0.000 2.382 241 I HA 0.352 4.522 4.170 0.000 0.000 0.286 241 I C -0.073 176.022 176.117 -0.037 0.000 1.002 241 I CA -0.477 60.756 61.300 -0.111 0.000 1.135 241 I CB 1.732 39.631 38.000 -0.168 0.000 1.288 241 I HN 0.387 nan 8.210 nan 0.000 0.448 242 E N 6.317 126.530 120.200 0.021 0.000 2.200 242 E HA 0.254 4.604 4.350 0.000 0.000 0.283 242 E C -0.743 175.893 176.600 0.061 0.000 1.015 242 E CA -0.496 55.933 56.400 0.049 0.000 0.819 242 E CB 1.394 31.147 29.700 0.090 0.000 1.081 242 E HN 0.519 nan 8.360 nan 0.000 0.397 243 E N 1.862 122.094 120.200 0.054 0.000 2.227 243 E HA 0.370 4.720 4.350 0.000 0.000 0.282 243 E C -0.864 175.788 176.600 0.086 0.000 1.015 243 E CA -0.505 55.938 56.400 0.071 0.000 0.823 243 E CB 1.760 31.495 29.700 0.059 0.000 1.081 243 E HN 0.078 nan 8.360 nan 0.000 0.396 244 V N 3.244 123.220 119.914 0.103 0.000 2.711 244 V HA 0.253 4.373 4.120 0.000 0.000 0.304 244 V C -0.407 175.710 176.094 0.037 0.000 1.097 244 V CA -0.912 61.436 62.300 0.081 0.000 0.906 244 V CB 2.011 33.901 31.823 0.111 0.000 1.015 244 V HN 0.570 nan 8.190 nan 0.000 0.427 245 K N 3.395 123.783 120.400 -0.020 0.000 2.123 245 K HA 0.902 5.223 4.320 0.000 0.000 0.248 245 K C -1.588 174.867 176.600 -0.241 0.000 0.969 245 K CA -0.584 55.594 56.287 -0.180 0.000 0.882 245 K CB 1.947 34.369 32.500 -0.130 0.000 1.080 245 K HN 0.485 nan 8.250 nan 0.000 0.441 246 L N 1.591 122.594 121.223 -0.365 0.000 2.671 246 L HA 0.485 4.825 4.340 0.000 0.000 0.259 246 L C -1.999 174.685 176.870 -0.310 0.000 1.021 246 L CA -0.421 54.212 54.840 -0.345 0.000 0.871 246 L CB 2.254 44.036 42.059 -0.463 0.000 1.472 246 L HN 0.842 nan 8.230 nan 0.000 0.410 247 N N 0.236 118.784 118.700 -0.253 0.000 2.225 247 N HA 0.379 5.119 4.740 0.000 0.000 0.298 247 N C 0.210 175.672 175.510 -0.079 0.000 1.076 247 N CA -0.260 52.694 53.050 -0.160 0.000 0.792 247 N CB 2.322 40.730 38.487 -0.133 0.000 1.498 247 N HN 0.515 nan 8.380 nan 0.000 0.474 248 V N 2.239 122.168 119.914 0.025 0.000 2.660 248 V HA -0.192 3.929 4.120 0.000 0.000 0.257 248 V C 1.635 177.811 176.094 0.135 0.000 1.088 248 V CA 2.761 65.169 62.300 0.180 0.000 1.106 248 V CB -0.942 30.922 31.823 0.068 0.000 0.686 248 V HN 0.961 nan 8.190 nan 0.000 0.481 249 T N -3.747 110.807 114.554 0.000 0.000 3.118 249 T HA -0.049 4.301 4.350 0.000 0.000 0.260 249 T C 1.217 175.864 174.700 -0.089 0.000 1.139 249 T CA 0.890 62.969 62.100 -0.036 0.000 1.085 249 T CB -0.379 68.461 68.868 -0.046 0.000 0.934 249 T HN 0.512 nan 8.240 nan 0.000 0.518 250 D N 0.436 120.728 120.400 -0.179 0.000 2.355 250 D HA 0.131 4.771 4.640 0.000 0.000 0.218 250 D C 0.732 176.810 176.300 -0.369 0.000 1.004 250 D CA 0.275 54.102 54.000 -0.288 0.000 0.880 250 D CB -0.255 40.307 40.800 -0.397 0.000 0.911 250 D HN 0.470 nan 8.370 nan 0.000 0.528 251 F N -0.022 119.821 119.950 -0.179 0.000 2.789 251 F HA 0.245 4.773 4.527 0.002 0.000 0.300 251 F C 2.096 177.669 175.800 -0.378 0.000 1.132 251 F CA 0.364 58.190 58.000 -0.291 0.000 1.404 251 F CB 0.346 39.077 39.000 -0.448 0.000 1.114 251 F HN 0.057 nan 8.300 nan 0.000 0.584 252 G N 0.960 109.698 108.800 -0.104 0.000 2.217 252 G HA2 -0.290 3.670 3.960 0.000 0.000 0.246 252 G HA3 -0.290 3.670 3.960 0.000 0.000 0.246 252 G C 0.555 175.401 174.900 -0.090 0.000 0.990 252 G CA 0.217 45.262 45.100 -0.090 0.000 0.627 252 G HN 0.410 nan 8.290 nan 0.000 0.522 253 I N -0.631 119.859 120.570 -0.134 0.000 3.110 253 I HA 0.788 4.958 4.170 0.000 0.000 0.314 253 I C 0.455 176.555 176.117 -0.027 0.000 1.020 253 I CA -0.803 60.451 61.300 -0.077 0.000 1.169 253 I CB 1.268 39.208 38.000 -0.099 0.000 1.437 253 I HN 0.008 nan 8.210 nan 0.000 0.595 254 S N 2.106 117.806 115.700 0.001 0.000 2.585 254 S HA 0.410 4.880 4.470 0.000 0.000 0.277 254 S C -2.342 172.263 174.600 0.008 0.000 1.241 254 S CA -0.907 57.297 58.200 0.006 0.000 1.041 254 S CB 0.822 64.034 63.200 0.019 0.000 0.987 254 S HN 0.507 nan 8.310 nan 0.000 0.512 255 P HA 0.098 nan 4.420 nan 0.000 0.260 255 P C -0.834 176.439 177.300 -0.045 0.000 1.185 255 P CA -0.017 63.064 63.100 -0.031 0.000 0.763 255 P CB -0.018 31.657 31.700 -0.042 0.000 0.776 256 I N 6.915 127.446 120.570 -0.065 0.000 2.529 256 I HA 0.150 4.321 4.170 0.000 0.000 0.284 256 I C -1.636 174.353 176.117 -0.214 0.000 1.082 256 I CA -2.024 59.203 61.300 -0.122 0.000 1.406 256 I CB -0.200 37.739 38.000 -0.100 0.000 1.405 256 I HN 0.282 nan 8.210 nan 0.000 0.548 257 P HA 0.048 nan 4.420 nan 0.000 0.270 257 P C 0.995 178.147 177.300 -0.248 0.000 1.242 257 P CA -0.168 62.783 63.100 -0.247 0.000 0.768 257 P CB 0.912 32.452 31.700 -0.266 0.000 0.820 258 I N 4.346 124.795 120.570 -0.202 0.000 2.229 258 I HA -0.332 3.838 4.170 0.000 0.000 0.250 258 I C 1.725 177.743 176.117 -0.166 0.000 1.096 258 I CA 1.902 63.082 61.300 -0.199 0.000 1.358 258 I CB -0.454 37.454 38.000 -0.154 0.000 1.047 258 I HN 0.292 nan 8.210 nan 0.000 0.422 259 E N -0.045 120.071 120.200 -0.139 0.000 2.160 259 E HA -0.252 4.098 4.350 0.000 0.000 0.195 259 E C 2.042 178.579 176.600 -0.105 0.000 0.991 259 E CA 1.142 57.478 56.400 -0.106 0.000 0.810 259 E CB -0.286 29.361 29.700 -0.089 0.000 0.742 259 E HN 0.278 nan 8.360 nan 0.000 0.466 260 K N 0.013 120.326 120.400 -0.144 0.000 2.365 260 K HA 0.087 4.407 4.320 0.000 0.000 0.199 260 K C 1.474 178.027 176.600 -0.078 0.000 1.045 260 K CA 0.559 56.779 56.287 -0.112 0.000 0.962 260 K CB 0.127 32.513 32.500 -0.190 0.000 0.759 260 K HN 0.161 nan 8.250 nan 0.000 0.469 261 L N -0.247 120.903 121.223 -0.122 0.000 2.416 261 L HA 0.217 4.557 4.340 0.000 0.000 0.216 261 L C 0.443 177.283 176.870 -0.050 0.000 1.098 261 L CA -0.148 54.633 54.840 -0.100 0.000 0.840 261 L CB -0.009 41.887 42.059 -0.272 0.000 0.981 261 L HN -0.013 nan 8.230 nan 0.000 0.462 262 I N 1.108 121.642 120.570 -0.061 0.000 2.634 262 I HA 0.096 4.266 4.170 0.000 0.000 0.284 262 I C 0.053 176.158 176.117 -0.021 0.000 1.124 262 I CA -0.076 61.202 61.300 -0.036 0.000 1.417 262 I CB 1.085 39.059 38.000 -0.043 0.000 1.396 262 I HN -0.161 nan 8.210 nan 0.000 0.571 263 V N 2.180 122.087 119.914 -0.011 0.000 3.141 263 V HA 0.635 4.755 4.120 0.000 0.000 0.312 263 V C -0.638 175.450 176.094 -0.010 0.000 1.157 263 V CA -0.735 61.559 62.300 -0.011 0.000 1.041 263 V CB 2.110 33.927 31.823 -0.010 0.000 1.071 263 V HN 0.746 nan 8.190 nan 0.000 0.441 264 N N 0.561 119.255 118.700 -0.010 0.000 2.628 264 N HA 0.531 5.271 4.740 0.000 0.000 0.299 264 N C -0.956 174.550 175.510 -0.007 0.000 1.834 264 N CA 0.512 53.558 53.050 -0.008 0.000 0.871 264 N CB 0.691 39.173 38.487 -0.008 0.000 1.377 264 N HN 1.076 nan 8.380 nan 0.000 0.493 265 S N -1.401 114.294 115.700 -0.009 0.000 2.675 265 S HA 0.515 4.985 4.470 0.000 0.000 0.297 265 S C 0.380 174.971 174.600 -0.015 0.000 1.035 265 S CA 0.021 58.216 58.200 -0.009 0.000 0.852 265 S CB 0.142 63.336 63.200 -0.010 0.000 1.051 265 S HN 0.214 nan 8.310 nan 0.000 0.451 266 A N 2.540 125.351 122.820 -0.015 0.000 1.877 266 A HA -0.034 4.287 4.320 0.000 0.000 0.216 266 A C 1.761 179.326 177.584 -0.032 0.000 1.186 266 A CA 2.046 54.067 52.037 -0.025 0.000 0.620 266 A CB -0.911 18.075 19.000 -0.023 0.000 0.822 266 A HN 0.945 nan 8.150 nan 0.000 0.443 267 E N -0.150 120.035 120.200 -0.024 0.000 2.077 267 E HA -0.243 4.107 4.350 0.000 0.000 0.193 267 E C 1.187 177.769 176.600 -0.031 0.000 0.989 267 E CA 1.434 57.819 56.400 -0.026 0.000 0.800 267 E CB -0.177 29.514 29.700 -0.016 0.000 0.746 267 E HN 0.528 nan 8.360 nan 0.000 0.452 268 D N -0.014 120.370 120.400 -0.026 0.000 2.178 268 D HA -0.126 4.514 4.640 0.000 0.000 0.201 268 D C 1.943 178.221 176.300 -0.037 0.000 0.980 268 D CA 0.948 54.931 54.000 -0.027 0.000 0.842 268 D CB -0.287 40.501 40.800 -0.019 0.000 0.948 268 D HN 0.086 nan 8.370 nan 0.000 0.472 269 S N -0.235 115.441 115.700 -0.040 0.000 2.387 269 S HA -0.052 4.418 4.470 0.000 0.000 0.226 269 S C 1.980 176.530 174.600 -0.084 0.000 1.026 269 S CA 1.086 59.255 58.200 -0.052 0.000 0.972 269 S CB -0.001 63.172 63.200 -0.045 0.000 0.814 269 S HN 0.266 nan 8.310 nan 0.000 0.477 270 A N 1.323 124.094 122.820 -0.082 0.000 1.898 270 A HA 0.030 4.350 4.320 0.000 0.000 0.216 270 A C 2.045 179.560 177.584 -0.114 0.000 1.181 270 A CA 1.302 53.277 52.037 -0.104 0.000 0.620 270 A CB -0.702 18.254 19.000 -0.074 0.000 0.819 270 A HN 0.591 nan 8.150 nan 0.000 0.442 271 I N -0.535 119.988 120.570 -0.079 0.000 2.226 271 I HA -0.254 3.916 4.170 0.000 0.000 0.245 271 I C 2.384 178.449 176.117 -0.085 0.000 1.100 271 I CA 1.433 62.691 61.300 -0.069 0.000 1.374 271 I CB -0.194 37.781 38.000 -0.042 0.000 1.057 271 I HN 0.271 nan 8.210 nan 0.000 0.413 272 K N 0.461 120.810 120.400 -0.084 0.000 2.217 272 K HA -0.047 4.273 4.320 0.000 0.000 0.202 272 K C 2.039 178.552 176.600 -0.146 0.000 1.051 272 K CA 1.099 57.338 56.287 -0.080 0.000 0.952 272 K CB 0.035 32.507 32.500 -0.046 0.000 0.736 272 K HN 0.342 nan 8.250 nan 0.000 0.453 273 I N 0.250 120.678 120.570 -0.236 0.000 2.333 273 I HA -0.218 3.952 4.170 0.000 0.000 0.246 273 I C 2.088 177.801 176.117 -0.674 0.000 1.106 273 I CA 0.771 61.792 61.300 -0.465 0.000 1.411 273 I CB 0.013 37.715 38.000 -0.497 0.000 1.082 273 I HN -0.114 nan 8.210 nan 0.000 0.420 274 V N 0.721 120.391 119.914 -0.406 0.000 2.379 274 V HA -0.216 3.904 4.120 0.000 0.000 0.245 274 V C 2.495 178.544 176.094 -0.075 0.000 1.044 274 V CA 1.662 63.828 62.300 -0.224 0.000 1.036 274 V CB -0.705 31.066 31.823 -0.087 0.000 0.664 274 V HN 0.340 nan 8.190 nan 0.000 0.453 275 R N 0.123 120.577 120.500 -0.077 0.000 2.105 275 R HA -0.136 4.204 4.340 0.000 0.000 0.239 275 R C 2.394 178.690 176.300 -0.007 0.000 1.135 275 R CA 1.457 57.542 56.100 -0.025 0.000 0.967 275 R CB -0.523 29.761 30.300 -0.027 0.000 0.861 275 R HN 0.547 nan 8.270 nan 0.000 0.442 276 A N 0.507 123.299 122.820 -0.048 0.000 1.898 276 A HA -0.098 4.222 4.320 0.000 0.000 0.216 276 A C 1.960 179.633 177.584 0.148 0.000 1.181 276 A CA 0.989 53.029 52.037 0.006 0.000 0.620 276 A CB -0.646 18.322 19.000 -0.053 0.000 0.819 276 A HN 0.282 nan 8.150 nan 0.000 0.442 277 F N -0.527 119.406 119.950 -0.028 0.000 2.293 277 F HA -0.054 4.472 4.527 -0.001 0.000 0.300 277 F C 1.733 177.516 175.800 -0.028 0.000 1.086 277 F CA 0.381 58.361 58.000 -0.033 0.000 1.375 277 F CB -0.043 38.934 39.000 -0.038 0.000 1.045 277 F HN 0.126 nan 8.300 nan 0.000 0.516 278 L N -0.522 120.801 121.223 0.166 0.000 2.591 278 L HA 0.172 4.512 4.340 0.000 0.000 0.228 278 L C 1.624 178.523 176.870 0.047 0.000 1.133 278 L CA 0.635 55.525 54.840 0.082 0.000 0.880 278 L CB -0.373 41.720 42.059 0.057 0.000 1.033 278 L HN 0.326 nan 8.230 nan 0.000 0.450 279 G N 0.351 109.180 108.800 0.049 0.000 2.141 279 G HA2 -0.292 3.668 3.960 0.000 0.000 0.242 279 G HA3 -0.292 3.668 3.960 0.000 0.000 0.242 279 G C 0.533 175.437 174.900 0.007 0.000 0.982 279 G CA -0.026 45.086 45.100 0.021 0.000 0.662 279 G HN 0.413 nan 8.290 nan 0.000 0.527 280 K N 0.529 120.935 120.400 0.011 0.000 2.969 280 K HA 0.364 4.684 4.320 0.000 0.000 0.222 280 K C -0.324 176.272 176.600 -0.006 0.000 1.172 280 K CA -0.041 56.245 56.287 -0.000 0.000 1.192 280 K CB 0.508 33.010 32.500 0.003 0.000 1.111 280 K HN 0.189 nan 8.250 nan 0.000 0.457 281 D N 0.583 120.975 120.400 -0.013 0.000 3.018 281 D HA -0.005 4.635 4.640 0.000 0.000 0.188 281 D C 0.209 176.491 176.300 -0.030 0.000 1.300 281 D CA 0.102 54.093 54.000 -0.015 0.000 1.411 281 D CB 0.175 40.978 40.800 0.006 0.000 1.234 281 D HN -0.064 nan 8.370 nan 0.000 0.695 282 E N 0.132 120.267 120.200 -0.107 0.000 2.070 282 E HA -0.193 4.157 4.350 0.000 0.000 0.197 282 E C 1.685 178.236 176.600 -0.082 0.000 1.004 282 E CA 1.427 57.748 56.400 -0.130 0.000 0.805 282 E CB 0.054 29.616 29.700 -0.230 0.000 0.744 282 E HN 0.512 nan 8.360 nan 0.000 0.451 283 H N -0.590 118.498 119.070 0.031 0.000 2.289 283 H HA -0.115 4.440 4.556 -0.001 0.000 0.296 283 H C 2.269 177.635 175.328 0.065 0.000 1.091 283 H CA 1.656 57.721 56.048 0.029 0.000 1.274 283 H CB -0.729 29.029 29.762 -0.007 0.000 1.364 283 H HN 0.090 nan 8.280 nan 0.000 0.490 284 V N 1.133 121.155 119.914 0.180 0.000 2.343 284 V HA -0.221 3.899 4.120 0.000 0.000 0.247 284 V C 2.808 178.989 176.094 0.146 0.000 1.051 284 V CA 1.586 63.984 62.300 0.163 0.000 1.036 284 V CB -1.047 30.824 31.823 0.081 0.000 0.654 284 V HN 0.489 nan 8.190 nan 0.000 0.451 285 A N -0.576 122.299 122.820 0.092 0.000 1.969 285 A HA -0.160 4.161 4.320 0.000 0.000 0.218 285 A C 2.167 179.803 177.584 0.086 0.000 1.169 285 A CA 1.371 53.452 52.037 0.073 0.000 0.635 285 A CB -0.309 18.721 19.000 0.050 0.000 0.810 285 A HN 0.563 nan 8.150 nan 0.000 0.445 286 E N -1.138 119.146 120.200 0.141 0.000 2.152 286 E HA -0.111 4.239 4.350 0.000 0.000 0.192 286 E C 1.648 178.390 176.600 0.236 0.000 0.983 286 E CA 0.769 57.298 56.400 0.215 0.000 0.818 286 E CB -0.325 29.503 29.700 0.213 0.000 0.758 286 E HN 0.672 nan 8.360 nan 0.000 0.467 287 F N 1.496 121.461 119.950 0.025 0.000 2.293 287 F HA 0.027 4.553 4.527 -0.002 0.000 0.297 287 F C 1.984 177.763 175.800 -0.035 0.000 1.089 287 F CA 0.418 58.405 58.000 -0.022 0.000 1.377 287 F CB -0.173 38.818 39.000 -0.015 0.000 1.051 287 F HN -0.134 nan 8.300 nan 0.000 0.511 288 I N 0.135 120.687 120.570 -0.030 0.000 2.233 288 I HA -0.285 3.885 4.170 0.000 0.000 0.243 288 I C 2.253 178.302 176.117 -0.114 0.000 1.093 288 I CA 1.225 62.447 61.300 -0.131 0.000 1.380 288 I CB -0.430 37.559 38.000 -0.019 0.000 1.067 288 I HN 0.013 nan 8.210 nan 0.000 0.413 289 K N 1.067 121.420 120.400 -0.079 0.000 2.097 289 K HA -0.129 4.191 4.320 0.000 0.000 0.205 289 K C 2.065 178.607 176.600 -0.097 0.000 1.050 289 K CA 1.595 57.790 56.287 -0.154 0.000 0.938 289 K CB -0.302 31.940 32.500 -0.429 0.000 0.718 289 K HN 0.458 nan 8.250 nan 0.000 0.442 290 I N -1.238 119.267 120.570 -0.107 0.000 2.614 290 I HA -0.161 4.009 4.170 0.000 0.000 0.258 290 I C 1.758 177.667 176.117 -0.346 0.000 1.189 290 I CA 1.255 62.244 61.300 -0.518 0.000 1.462 290 I CB -0.253 37.228 38.000 -0.864 0.000 1.092 290 I HN 0.067 nan 8.210 nan 0.000 0.442 291 N N 1.192 119.758 118.700 -0.223 0.000 2.207 291 N HA -0.077 4.663 4.740 0.000 0.000 0.182 291 N C 1.768 177.247 175.510 -0.051 0.000 1.020 291 N CA 1.847 54.803 53.050 -0.158 0.000 0.858 291 N CB -0.038 38.285 38.487 -0.275 0.000 0.991 291 N HN 0.399 nan 8.380 nan 0.000 0.427 292 T N 1.265 115.785 114.554 -0.055 0.000 2.867 292 T HA -0.023 4.327 4.350 0.000 0.000 0.268 292 T C 2.009 176.740 174.700 0.052 0.000 1.057 292 T CA 1.013 63.106 62.100 -0.011 0.000 1.136 292 T CB -0.146 68.700 68.868 -0.037 0.000 0.874 292 T HN 0.275 nan 8.240 nan 0.000 0.466 293 A N 1.106 123.990 122.820 0.107 0.000 1.902 293 A HA -0.063 4.257 4.320 0.000 0.000 0.217 293 A C 2.543 180.360 177.584 0.388 0.000 1.181 293 A CA 1.397 53.597 52.037 0.272 0.000 0.623 293 A CB -0.948 18.328 19.000 0.460 0.000 0.818 293 A HN 0.378 nan 8.150 nan 0.000 0.443 294 V N -0.330 119.812 119.914 0.381 0.000 2.427 294 V HA -0.178 3.942 4.120 0.000 0.000 0.248 294 V C 2.965 179.275 176.094 0.361 0.000 1.051 294 V CA 1.722 64.308 62.300 0.478 0.000 1.048 294 V CB -1.152 30.874 31.823 0.337 0.000 0.666 294 V HN 0.604 nan 8.190 nan 0.000 0.456 295 A N -0.295 122.651 122.820 0.210 0.000 1.930 295 A HA -0.095 4.225 4.320 0.000 0.000 0.217 295 A C 2.097 179.742 177.584 0.102 0.000 1.175 295 A CA 1.309 53.431 52.037 0.142 0.000 0.627 295 A CB -0.439 18.609 19.000 0.081 0.000 0.815 295 A HN 0.385 nan 8.150 nan 0.000 0.443 296 L N -1.736 119.536 121.223 0.082 0.000 2.093 296 L HA -0.052 4.288 4.340 0.000 0.000 0.208 296 L C 2.174 179.078 176.870 0.057 0.000 1.085 296 L CA 1.507 56.338 54.840 -0.014 0.000 0.755 296 L CB -1.345 40.663 42.059 -0.085 0.000 0.904 296 L HN 0.530 nan 8.230 nan 0.000 0.435 297 F N 0.161 120.129 119.950 0.030 0.000 2.234 297 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 297 F C 2.260 178.077 175.800 0.028 0.000 1.087 297 F CA 1.005 59.005 58.000 -0.001 0.000 1.340 297 F CB -0.206 38.771 39.000 -0.039 0.000 1.031 297 F HN 0.061 nan 8.300 nan 0.000 0.500 298 A N 0.370 123.247 122.820 0.095 0.000 1.902 298 A HA -0.115 4.205 4.320 0.000 0.000 0.217 298 A C 2.183 179.782 177.584 0.025 0.000 1.181 298 A CA 1.551 53.630 52.037 0.071 0.000 0.623 298 A CB -1.106 17.997 19.000 0.171 0.000 0.818 298 A HN 0.439 nan 8.150 nan 0.000 0.443 299 L N -0.684 120.504 121.223 -0.059 0.000 2.552 299 L HA -0.056 4.284 4.340 0.000 0.000 0.227 299 L C -0.128 176.611 176.870 -0.218 0.000 1.146 299 L CA 0.531 55.234 54.840 -0.229 0.000 0.858 299 L CB -0.478 41.430 42.059 -0.252 0.000 0.969 299 L HN 0.433 nan 8.230 nan 0.000 0.451 300 D N -0.622 119.645 120.400 -0.223 0.000 2.907 300 D HA -0.177 4.463 4.640 0.000 0.000 0.226 300 D C 1.042 177.255 176.300 -0.144 0.000 1.141 300 D CA 0.316 54.165 54.000 -0.252 0.000 0.779 300 D CB -0.521 40.169 40.800 -0.183 0.000 1.095 300 D HN 0.291 nan 8.370 nan 0.000 0.430 301 R N -0.145 120.289 120.500 -0.111 0.000 2.240 301 R HA 0.083 4.423 4.340 0.000 0.000 0.203 301 R C 1.123 177.455 176.300 0.052 0.000 1.011 301 R CA 0.684 56.759 56.100 -0.041 0.000 1.007 301 R CB 0.209 30.441 30.300 -0.112 0.000 0.911 301 R HN 0.404 nan 8.270 nan 0.000 0.468 302 V N -4.872 115.078 119.914 0.060 0.000 3.040 302 V HA 0.746 4.866 4.120 0.000 0.000 0.312 302 V C 0.943 177.130 176.094 0.154 0.000 1.115 302 V CA -0.684 61.705 62.300 0.148 0.000 0.998 302 V CB 1.747 33.698 31.823 0.213 0.000 1.042 302 V HN 0.001 nan 8.190 nan 0.000 0.433 303 G N 0.725 109.614 108.800 0.148 0.000 2.777 303 G HA2 0.313 4.273 3.960 0.000 0.000 0.211 303 G HA3 0.313 4.273 3.960 0.000 0.000 0.211 303 G C 0.210 175.218 174.900 0.180 0.000 1.149 303 G CA 0.846 46.037 45.100 0.151 0.000 0.785 303 G HN 1.133 nan 8.290 nan 0.000 0.536 304 D N -2.071 118.385 120.400 0.093 0.000 2.665 304 D HA 0.136 4.776 4.640 0.000 0.000 0.287 304 D C 0.137 176.315 176.300 -0.204 0.000 1.266 304 D CA -0.811 53.063 54.000 -0.210 0.000 0.830 304 D CB 0.031 40.758 40.800 -0.122 0.000 1.356 304 D HN -0.048 nan 8.370 nan 0.000 0.437 305 F N 0.327 120.179 119.950 -0.163 0.000 2.186 305 F HA 0.008 4.535 4.527 0.000 0.000 0.299 305 F C 2.745 178.601 175.800 0.092 0.000 1.090 305 F CA 0.414 58.367 58.000 -0.077 0.000 1.307 305 F CB -0.047 38.724 39.000 -0.381 0.000 1.019 305 F HN 0.013 nan 8.300 nan 0.000 0.489 306 R N 0.563 121.169 120.500 0.176 0.000 2.073 306 R HA -0.178 4.162 4.340 0.000 0.000 0.234 306 R C 2.129 178.594 176.300 0.274 0.000 1.134 306 R CA 1.514 57.735 56.100 0.202 0.000 0.952 306 R CB -0.673 29.681 30.300 0.089 0.000 0.850 306 R HN 0.383 nan 8.270 nan 0.000 0.433 307 E N -0.467 119.860 120.200 0.212 0.000 2.110 307 E HA -0.132 4.218 4.350 0.000 0.000 0.193 307 E C 1.914 178.699 176.600 0.307 0.000 0.988 307 E CA 1.213 57.750 56.400 0.229 0.000 0.804 307 E CB -0.194 29.616 29.700 0.183 0.000 0.745 307 E HN 0.420 nan 8.360 nan 0.000 0.458 308 G N -0.114 108.878 108.800 0.319 0.000 2.422 308 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 308 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 308 G C 1.352 176.451 174.900 0.332 0.000 1.146 308 G CA 0.902 46.193 45.100 0.319 0.000 0.769 308 G HN 0.379 nan 8.290 nan 0.000 0.547 309 Y N 1.366 121.845 120.300 0.300 0.000 2.181 309 Y HA -0.058 4.492 4.550 -0.000 0.000 0.288 309 Y C 2.745 178.748 175.900 0.172 0.000 1.146 309 Y CA 2.092 60.335 58.100 0.239 0.000 1.164 309 Y CB 0.023 38.682 38.460 0.331 0.000 0.982 309 Y HN 0.348 nan 8.280 nan 0.000 0.515 310 E N -1.501 118.856 120.200 0.262 0.000 2.152 310 E HA -0.221 4.129 4.350 0.000 0.000 0.192 310 E C 1.707 178.393 176.600 0.142 0.000 0.983 310 E CA 0.943 57.423 56.400 0.134 0.000 0.818 310 E CB -0.358 29.462 29.700 0.200 0.000 0.758 310 E HN 0.516 nan 8.360 nan 0.000 0.467 311 Y N 1.438 121.808 120.300 0.115 0.000 2.200 311 Y HA -0.118 4.431 4.550 -0.001 0.000 0.290 311 Y C 2.258 178.193 175.900 0.058 0.000 1.137 311 Y CA 1.039 59.239 58.100 0.165 0.000 1.163 311 Y CB -0.573 37.960 38.460 0.121 0.000 0.988 311 Y HN -0.027 nan 8.280 nan 0.000 0.518 312 A N -0.307 122.631 122.820 0.195 0.000 1.978 312 A HA -0.229 4.091 4.320 0.000 0.000 0.220 312 A C 2.018 179.545 177.584 -0.095 0.000 1.170 312 A CA 1.946 53.987 52.037 0.007 0.000 0.636 312 A CB -0.936 17.990 19.000 -0.124 0.000 0.810 312 A HN 0.518 nan 8.150 nan 0.000 0.448 313 D N -0.904 119.366 120.400 -0.217 0.000 2.123 313 D HA -0.176 4.464 4.640 0.000 0.000 0.196 313 D C 1.772 177.926 176.300 -0.243 0.000 0.992 313 D CA 1.388 55.207 54.000 -0.302 0.000 0.833 313 D CB -0.290 40.268 40.800 -0.402 0.000 0.954 313 D HN 0.620 nan 8.370 nan 0.000 0.455 314 H N -0.320 118.738 119.070 -0.019 0.000 2.395 314 H HA 0.012 4.569 4.556 0.001 0.000 0.299 314 H C 2.333 177.654 175.328 -0.011 0.000 1.070 314 H CA 0.666 56.698 56.048 -0.026 0.000 1.356 314 H CB -0.071 29.651 29.762 -0.066 0.000 1.401 314 H HN 0.253 nan 8.280 nan 0.000 0.524 315 L N 0.223 121.533 121.223 0.146 0.000 2.093 315 L HA -0.098 4.242 4.340 0.000 0.000 0.208 315 L C 2.632 179.462 176.870 -0.066 0.000 1.085 315 L CA 0.747 55.624 54.840 0.063 0.000 0.755 315 L CB -0.297 41.812 42.059 0.084 0.000 0.904 315 L HN 0.147 nan 8.230 nan 0.000 0.435 316 I N 0.090 120.613 120.570 -0.079 0.000 2.454 316 I HA -0.260 3.910 4.170 0.000 0.000 0.254 316 I C 2.310 178.332 176.117 -0.157 0.000 1.156 316 I CA 1.250 62.470 61.300 -0.134 0.000 1.433 316 I CB 0.040 38.019 38.000 -0.036 0.000 1.082 316 I HN 0.323 nan 8.210 nan 0.000 0.432 317 E N 0.453 120.598 120.200 -0.092 0.000 2.265 317 E HA -0.224 4.126 4.350 0.000 0.000 0.196 317 E C 1.514 178.055 176.600 -0.097 0.000 0.996 317 E CA 0.931 57.289 56.400 -0.070 0.000 0.832 317 E CB 0.151 29.833 29.700 -0.029 0.000 0.756 317 E HN 0.544 nan 8.360 nan 0.000 0.491 318 K N -0.693 119.630 120.400 -0.130 0.000 2.355 318 K HA 0.173 4.493 4.320 0.000 0.000 0.198 318 K C 1.853 178.312 176.600 -0.236 0.000 1.039 318 K CA -0.037 56.168 56.287 -0.135 0.000 1.075 318 K CB 0.742 33.194 32.500 -0.080 0.000 0.870 318 K HN -0.142 nan 8.250 nan 0.000 0.540 319 S N 1.594 117.040 115.700 -0.423 0.000 2.399 319 S HA -0.132 4.338 4.470 0.000 0.000 0.231 319 S C 1.707 175.889 174.600 -0.696 0.000 1.022 319 S CA 0.979 58.747 58.200 -0.722 0.000 0.983 319 S CB -0.124 62.260 63.200 -1.361 0.000 0.803 319 S HN 0.206 nan 8.310 nan 0.000 0.480 320 L N 2.370 123.295 121.223 -0.497 0.000 2.027 320 L HA -0.082 4.258 4.340 0.000 0.000 0.206 320 L C 1.600 178.423 176.870 -0.078 0.000 1.074 320 L CA 1.879 56.643 54.840 -0.127 0.000 0.745 320 L CB -0.797 41.276 42.059 0.023 0.000 0.898 320 L HN 0.111 nan 8.230 nan 0.000 0.433 321 D N -0.411 119.932 120.400 -0.095 0.000 2.117 321 D HA -0.210 4.430 4.640 0.000 0.000 0.197 321 D C 2.055 178.316 176.300 -0.064 0.000 0.987 321 D CA 1.157 55.123 54.000 -0.058 0.000 0.829 321 D CB 0.004 40.773 40.800 -0.052 0.000 0.961 321 D HN 0.198 nan 8.370 nan 0.000 0.460 322 K N 1.285 121.621 120.400 -0.107 0.000 2.063 322 K HA -0.144 4.176 4.320 0.000 0.000 0.208 322 K C 2.009 178.553 176.600 -0.092 0.000 1.048 322 K CA 0.631 56.858 56.287 -0.101 0.000 0.928 322 K CB -0.778 31.634 32.500 -0.147 0.000 0.713 322 K HN 0.056 nan 8.250 nan 0.000 0.442 323 L N 1.552 122.714 121.223 -0.102 0.000 2.042 323 L HA -0.141 4.199 4.340 0.000 0.000 0.210 323 L C 1.981 178.847 176.870 -0.008 0.000 1.076 323 L CA 1.926 56.735 54.840 -0.052 0.000 0.749 323 L CB -1.082 41.008 42.059 0.052 0.000 0.893 323 L HN 0.408 nan 8.230 nan 0.000 0.432 324 N N -0.070 118.629 118.700 -0.002 0.000 2.188 324 N HA -0.257 4.483 4.740 0.000 0.000 0.184 324 N C 1.869 177.388 175.510 0.016 0.000 1.018 324 N CA 1.497 54.555 53.050 0.013 0.000 0.858 324 N CB 0.028 38.520 38.487 0.008 0.000 0.989 324 N HN 0.705 nan 8.380 nan 0.000 0.426 325 E N 0.603 120.807 120.200 0.006 0.000 2.051 325 E HA -0.144 4.206 4.350 0.000 0.000 0.192 325 E C 2.194 178.819 176.600 0.043 0.000 0.991 325 E CA 1.136 57.547 56.400 0.018 0.000 0.799 325 E CB -0.243 29.463 29.700 0.011 0.000 0.748 325 E HN 0.378 nan 8.360 nan 0.000 0.449 326 I N 0.866 121.463 120.570 0.045 0.000 2.179 326 I HA -0.273 3.897 4.170 0.000 0.000 0.242 326 I C 2.552 178.764 176.117 0.158 0.000 1.088 326 I CA 1.169 62.538 61.300 0.114 0.000 1.357 326 I CB -0.247 37.779 38.000 0.043 0.000 1.051 326 I HN 0.242 nan 8.210 nan 0.000 0.409 327 I N 0.549 121.194 120.570 0.125 0.000 2.315 327 I HA -0.247 3.923 4.170 0.000 0.000 0.248 327 I C 2.742 178.881 176.117 0.036 0.000 1.117 327 I CA 1.477 62.841 61.300 0.106 0.000 1.404 327 I CB -0.327 37.731 38.000 0.097 0.000 1.071 327 I HN 0.330 nan 8.210 nan 0.000 0.419 328 S N 0.648 116.369 115.700 0.034 0.000 2.399 328 S HA -0.225 4.245 4.470 0.000 0.000 0.231 328 S C 1.924 176.531 174.600 0.012 0.000 1.022 328 S CA 1.119 59.329 58.200 0.018 0.000 0.983 328 S CB -0.381 62.831 63.200 0.019 0.000 0.803 328 S HN 0.319 nan 8.310 nan 0.000 0.480 329 M N 1.509 121.124 119.600 0.024 0.000 2.388 329 M HA 0.322 4.802 4.480 0.000 0.000 0.265 329 M C 0.194 176.487 176.300 -0.011 0.000 1.088 329 M CA 0.697 56.010 55.300 0.021 0.000 1.134 329 M CB -0.226 32.404 32.600 0.050 0.000 1.384 329 M HN 0.431 nan 8.290 nan 0.000 0.447 330 N N 0.440 119.108 118.700 -0.054 0.000 2.685 330 N HA 0.512 5.252 4.740 0.000 0.000 0.252 330 N C -0.741 174.600 175.510 -0.283 0.000 1.261 330 N CA 0.534 53.477 53.050 -0.179 0.000 0.768 330 N CB 0.669 39.003 38.487 -0.256 0.000 1.304 330 N HN 0.335 nan 8.380 nan 0.000 0.536 331 G N 1.291 109.997 108.800 -0.155 0.000 2.325 331 G HA2 0.071 4.032 3.960 0.000 0.000 0.285 331 G HA3 0.071 4.032 3.960 0.000 0.000 0.285 331 G C -2.075 172.801 174.900 -0.040 0.000 1.303 331 G CA -0.883 44.150 45.100 -0.112 0.000 0.970 331 G HN 0.412 nan 8.290 nan 0.000 0.490 332 D N 0.163 120.556 120.400 -0.012 0.000 2.440 332 D HA 0.491 5.131 4.640 0.000 0.000 0.239 332 D C 1.755 178.062 176.300 0.012 0.000 1.084 332 D CA 0.206 54.206 54.000 0.000 0.000 0.843 332 D CB 1.460 42.261 40.800 0.003 0.000 1.097 332 D HN 0.994 nan 8.370 nan 0.000 0.531 333 V N 1.838 121.759 119.914 0.011 0.000 2.913 333 V HA -0.127 3.993 4.120 0.000 0.000 0.260 333 V C 1.948 178.050 176.094 0.014 0.000 1.098 333 V CA 1.957 64.266 62.300 0.016 0.000 1.121 333 V CB -1.524 30.308 31.823 0.014 0.000 0.714 333 V HN 0.668 nan 8.190 nan 0.000 0.487 334 T N -1.905 112.655 114.554 0.010 0.000 2.867 334 T HA -0.129 4.221 4.350 0.000 0.000 0.268 334 T C 1.835 176.541 174.700 0.010 0.000 1.057 334 T CA 1.482 63.588 62.100 0.009 0.000 1.136 334 T CB -0.442 68.430 68.868 0.007 0.000 0.874 334 T HN 0.527 nan 8.240 nan 0.000 0.466 335 K N 0.152 120.559 120.400 0.012 0.000 2.155 335 K HA 0.145 4.465 4.320 0.000 0.000 0.203 335 K C 2.066 178.673 176.600 0.012 0.000 1.052 335 K CA 0.779 57.073 56.287 0.012 0.000 0.948 335 K CB -0.233 32.276 32.500 0.015 0.000 0.728 335 K HN 0.243 nan 8.250 nan 0.000 0.448 336 L N 1.128 122.361 121.223 0.017 0.000 2.179 336 L HA -0.022 4.319 4.340 0.000 0.000 0.208 336 L C 1.882 178.762 176.870 0.016 0.000 1.096 336 L CA 1.704 56.555 54.840 0.019 0.000 0.779 336 L CB -0.114 41.962 42.059 0.029 0.000 0.922 336 L HN -0.181 nan 8.230 nan 0.000 0.443 337 K N -0.930 119.479 120.400 0.014 0.000 2.155 337 K HA -0.030 4.290 4.320 0.000 0.000 0.203 337 K C 1.918 178.523 176.600 0.009 0.000 1.052 337 K CA 1.648 57.942 56.287 0.012 0.000 0.948 337 K CB -0.451 32.055 32.500 0.010 0.000 0.728 337 K HN 0.336 nan 8.250 nan 0.000 0.448 338 T N 1.211 115.769 114.554 0.007 0.000 2.812 338 T HA -0.028 4.322 4.350 0.000 0.000 0.264 338 T C 1.551 176.252 174.700 0.001 0.000 1.042 338 T CA 1.016 63.118 62.100 0.004 0.000 1.140 338 T CB -0.058 68.813 68.868 0.004 0.000 0.870 338 T HN 0.038 nan 8.240 nan 0.000 0.445 339 I N 1.251 121.822 120.570 0.000 0.000 2.286 339 I HA -0.083 4.087 4.170 0.000 0.000 0.248 339 I C 2.455 178.569 176.117 -0.004 0.000 1.115 339 I CA 1.025 62.321 61.300 -0.007 0.000 1.392 339 I CB -1.261 36.732 38.000 -0.012 0.000 1.065 339 I HN 0.133 nan 8.210 nan 0.000 0.418 340 V N 0.346 120.263 119.914 0.004 0.000 2.379 340 V HA -0.192 3.928 4.120 0.000 0.000 0.245 340 V C 2.676 178.774 176.094 0.007 0.000 1.044 340 V CA 0.929 63.235 62.300 0.010 0.000 1.036 340 V CB -0.452 31.382 31.823 0.019 0.000 0.664 340 V HN 0.140 nan 8.190 nan 0.000 0.453 341 V N -0.835 119.082 119.914 0.005 0.000 2.242 341 V HA -0.268 3.852 4.120 0.000 0.000 0.257 341 V C 1.463 177.559 176.094 0.002 0.000 1.073 341 V CA 1.942 64.244 62.300 0.004 0.000 1.058 341 V CB -0.335 31.490 31.823 0.003 0.000 0.664 341 V HN 0.362 nan 8.190 nan 0.000 0.451 342 K N 0.466 120.866 120.400 -0.000 0.000 2.592 342 K HA 0.510 4.830 4.320 0.000 0.000 0.212 342 K C -0.863 175.734 176.600 -0.005 0.000 1.013 342 K CA 0.137 56.422 56.287 -0.002 0.000 1.034 342 K CB 1.391 33.889 32.500 -0.002 0.000 1.292 342 K HN 0.406 nan 8.250 nan 0.000 0.521 343 S N 0.000 115.698 115.700 -0.004 0.000 2.498 343 S HA 0.000 4.470 4.470 0.000 0.000 0.327 343 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 343 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 343 S HN 0.000 nan 8.310 nan 0.000 0.517