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 1gxb_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNINEILKKL INKSDLEINE AEELAKAIIR GEVPEILVSA ILVALRMKGE DATA SEQUENCE SKNEIVGFAR AMRELAIKID VPNAIDTAGX 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 VKSSG 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 N N 3.733 122.430 118.700 -0.005 0.000 2.476 2 N HA 0.302 5.042 4.740 -0.000 0.000 0.257 2 N C 0.786 176.298 175.510 0.003 0.000 0.970 2 N CA -0.261 52.789 53.050 -0.001 0.000 0.938 2 N CB 0.855 39.343 38.487 0.000 0.000 1.144 2 N HN 0.620 nan 8.380 nan 0.000 0.500 3 I N 2.914 123.488 120.570 0.006 0.000 2.091 3 I HA -0.318 3.852 4.170 -0.000 0.000 0.239 3 I C 1.883 178.009 176.117 0.015 0.000 1.061 3 I CA 1.154 62.462 61.300 0.013 0.000 1.317 3 I CB -1.053 36.956 38.000 0.016 0.000 1.031 3 I HN 0.594 nan 8.210 nan 0.000 0.401 4 N N 0.826 119.533 118.700 0.012 0.000 2.137 4 N HA -0.225 4.515 4.740 -0.000 0.000 0.190 4 N C 1.737 177.254 175.510 0.010 0.000 1.017 4 N CA 1.420 54.476 53.050 0.011 0.000 0.859 4 N CB -0.229 38.263 38.487 0.009 0.000 1.002 4 N HN 0.554 nan 8.380 nan 0.000 0.428 5 E N 0.652 120.857 120.200 0.008 0.000 2.023 5 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 5 E C 2.093 178.699 176.600 0.011 0.000 1.003 5 E CA 0.693 57.097 56.400 0.007 0.000 0.809 5 E CB -0.001 29.702 29.700 0.005 0.000 0.755 5 E HN 0.214 nan 8.360 nan 0.000 0.449 6 I N 1.064 121.642 120.570 0.013 0.000 2.118 6 I HA -0.266 3.904 4.170 -0.000 0.000 0.241 6 I C 2.596 178.727 176.117 0.023 0.000 1.070 6 I CA 1.018 62.329 61.300 0.019 0.000 1.327 6 I CB -1.191 36.824 38.000 0.024 0.000 1.034 6 I HN 0.218 nan 8.210 nan 0.000 0.405 7 L N 1.294 122.532 121.223 0.024 0.000 1.990 7 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 7 L C 2.510 179.390 176.870 0.018 0.000 1.072 7 L CA 2.022 56.877 54.840 0.024 0.000 0.755 7 L CB -0.876 41.197 42.059 0.023 0.000 0.889 7 L HN 0.180 nan 8.230 nan 0.000 0.432 8 K N -0.577 119.832 120.400 0.014 0.000 2.063 8 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 8 K C 2.213 178.819 176.600 0.010 0.000 1.048 8 K CA 1.772 58.065 56.287 0.010 0.000 0.928 8 K CB -0.249 32.256 32.500 0.008 0.000 0.713 8 K HN 0.345 nan 8.250 nan 0.000 0.442 9 K N 1.371 121.778 120.400 0.011 0.000 2.032 9 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 9 K C 2.089 178.696 176.600 0.011 0.000 1.048 9 K CA 1.173 57.467 56.287 0.011 0.000 0.927 9 K CB -0.069 32.438 32.500 0.012 0.000 0.712 9 K HN 0.042 nan 8.250 nan 0.000 0.441 10 L N 0.891 122.123 121.223 0.015 0.000 2.017 10 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 10 L C 2.404 179.279 176.870 0.008 0.000 1.073 10 L CA 0.684 55.532 54.840 0.014 0.000 0.745 10 L CB -0.437 41.635 42.059 0.020 0.000 0.894 10 L HN 0.248 nan 8.230 nan 0.000 0.432 11 I N 0.166 120.742 120.570 0.009 0.000 2.264 11 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 11 I C 1.726 177.845 176.117 0.004 0.000 1.111 11 I CA 1.492 62.796 61.300 0.006 0.000 1.382 11 I CB -1.149 36.855 38.000 0.007 0.000 1.060 11 I HN 0.392 nan 8.210 nan 0.000 0.418 12 N N 1.695 120.398 118.700 0.005 0.000 2.515 12 N HA -0.071 4.669 4.740 -0.000 0.000 0.191 12 N C 0.058 175.569 175.510 0.002 0.000 1.182 12 N CA 0.173 53.225 53.050 0.003 0.000 0.879 12 N CB -0.053 38.436 38.487 0.004 0.000 0.984 12 N HN 0.380 nan 8.380 nan 0.000 0.453 13 K N -0.217 120.184 120.400 0.002 0.000 3.150 13 K HA -0.119 4.201 4.320 -0.000 0.000 0.267 13 K C -0.869 175.731 176.600 0.000 0.000 1.028 13 K CA 0.287 56.574 56.287 -0.000 0.000 0.753 13 K CB -1.931 30.568 32.500 -0.002 0.000 1.288 13 K HN 0.022 nan 8.250 nan 0.000 0.473 14 S N 1.510 117.211 115.700 0.003 0.000 2.433 14 S HA 0.197 4.667 4.470 -0.000 0.000 0.310 14 S C -0.107 174.497 174.600 0.007 0.000 1.097 14 S CA -1.003 57.200 58.200 0.004 0.000 1.103 14 S CB 1.158 64.361 63.200 0.005 0.000 0.992 14 S HN 0.104 nan 8.310 nan 0.000 0.469 15 D N 2.447 122.850 120.400 0.005 0.000 2.423 15 D HA 0.173 4.813 4.640 -0.000 0.000 0.238 15 D C 0.476 176.785 176.300 0.014 0.000 1.142 15 D CA 0.167 54.172 54.000 0.008 0.000 0.884 15 D CB 0.568 41.371 40.800 0.005 0.000 1.199 15 D HN 0.327 nan 8.370 nan 0.000 0.438 16 L N 0.970 122.207 121.223 0.024 0.000 2.448 16 L HA 0.263 4.603 4.340 -0.000 0.000 0.258 16 L C 0.927 177.810 176.870 0.022 0.000 1.104 16 L CA -0.895 53.961 54.840 0.026 0.000 0.800 16 L CB 0.446 42.531 42.059 0.044 0.000 1.241 16 L HN 0.142 nan 8.230 nan 0.000 0.472 17 E N 0.259 120.468 120.200 0.015 0.000 2.242 17 E HA 0.251 4.600 4.350 -0.000 0.000 0.275 17 E C 1.083 177.688 176.600 0.008 0.000 1.002 17 E CA -0.462 55.943 56.400 0.010 0.000 0.841 17 E CB 1.840 31.541 29.700 0.003 0.000 1.109 17 E HN 0.447 nan 8.360 nan 0.000 0.394 18 I N 1.338 121.913 120.570 0.009 0.000 2.229 18 I HA -0.421 3.749 4.170 -0.000 0.000 0.250 18 I C 1.307 177.414 176.117 -0.016 0.000 1.096 18 I CA 1.488 62.791 61.300 0.005 0.000 1.358 18 I CB -0.370 37.633 38.000 0.006 0.000 1.047 18 I HN 0.396 nan 8.210 nan 0.000 0.422 19 N N 0.588 119.277 118.700 -0.019 0.000 2.135 19 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 19 N C 1.718 177.202 175.510 -0.044 0.000 1.027 19 N CA 1.064 54.095 53.050 -0.032 0.000 0.849 19 N CB -0.192 38.281 38.487 -0.023 0.000 1.002 19 N HN 0.364 nan 8.380 nan 0.000 0.425 20 E N 0.630 120.813 120.200 -0.029 0.000 2.033 20 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 20 E C 2.028 178.591 176.600 -0.062 0.000 1.011 20 E CA 1.347 57.728 56.400 -0.032 0.000 0.815 20 E CB -0.259 29.436 29.700 -0.008 0.000 0.755 20 E HN 0.397 nan 8.360 nan 0.000 0.451 21 A N 1.352 124.145 122.820 -0.045 0.000 1.903 21 A HA -0.334 3.986 4.320 -0.000 0.000 0.219 21 A C 2.086 179.479 177.584 -0.318 0.000 1.191 21 A CA 2.131 54.114 52.037 -0.090 0.000 0.638 21 A CB -0.710 18.324 19.000 0.056 0.000 0.823 21 A HN 0.360 nan 8.150 nan 0.000 0.451 22 E N -0.815 119.261 120.200 -0.205 0.000 2.077 22 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 22 E C 1.911 178.378 176.600 -0.221 0.000 0.989 22 E CA 1.277 57.541 56.400 -0.226 0.000 0.800 22 E CB -0.067 29.563 29.700 -0.117 0.000 0.746 22 E HN 0.552 nan 8.360 nan 0.000 0.452 23 E N 0.575 120.682 120.200 -0.155 0.000 2.072 23 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 23 E C 2.174 178.688 176.600 -0.144 0.000 0.985 23 E CA 0.559 56.888 56.400 -0.119 0.000 0.801 23 E CB -0.429 29.226 29.700 -0.075 0.000 0.750 23 E HN 0.270 nan 8.360 nan 0.000 0.452 24 L N 1.065 122.182 121.223 -0.176 0.000 2.012 24 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 24 L C 2.187 178.908 176.870 -0.248 0.000 1.073 24 L CA 2.270 57.012 54.840 -0.163 0.000 0.748 24 L CB -0.853 41.130 42.059 -0.127 0.000 0.891 24 L HN 0.054 nan 8.230 nan 0.000 0.431 25 A N -0.496 121.994 122.820 -0.549 0.000 1.858 25 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 25 A C 2.313 179.783 177.584 -0.190 0.000 1.190 25 A CA 2.109 53.795 52.037 -0.585 0.000 0.617 25 A CB -0.599 17.790 19.000 -1.019 0.000 0.827 25 A HN 0.530 nan 8.150 nan 0.000 0.443 26 K N -0.315 119.984 120.400 -0.169 0.000 2.044 26 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 26 K C 2.353 178.930 176.600 -0.040 0.000 1.049 26 K CA 1.374 57.616 56.287 -0.075 0.000 0.927 26 K CB -0.440 32.017 32.500 -0.072 0.000 0.713 26 K HN 0.465 nan 8.250 nan 0.000 0.443 27 A N 1.679 124.470 122.820 -0.049 0.000 1.851 27 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 27 A C 2.190 179.778 177.584 0.007 0.000 1.195 27 A CA 1.618 53.642 52.037 -0.020 0.000 0.622 27 A CB -0.768 18.218 19.000 -0.023 0.000 0.831 27 A HN 0.211 nan 8.150 nan 0.000 0.444 28 I N -0.315 120.272 120.570 0.028 0.000 2.151 28 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 28 I C 2.355 178.517 176.117 0.074 0.000 1.080 28 I CA 1.679 63.028 61.300 0.081 0.000 1.339 28 I CB -0.423 37.688 38.000 0.184 0.000 1.039 28 I HN 0.323 nan 8.210 nan 0.000 0.409 29 I N 0.225 120.849 120.570 0.089 0.000 2.286 29 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 29 I C 2.401 178.533 176.117 0.025 0.000 1.115 29 I CA 1.256 62.599 61.300 0.071 0.000 1.392 29 I CB -0.388 37.672 38.000 0.099 0.000 1.065 29 I HN 0.167 nan 8.210 nan 0.000 0.418 30 R N 0.900 121.409 120.500 0.014 0.000 2.323 30 R HA 0.047 4.387 4.340 -0.000 0.000 0.198 30 R C 1.202 177.501 176.300 -0.003 0.000 0.988 30 R CA 0.663 56.763 56.100 0.000 0.000 1.041 30 R CB -0.079 30.217 30.300 -0.006 0.000 0.926 30 R HN 0.510 nan 8.270 nan 0.000 0.476 31 G N 1.749 110.550 108.800 0.003 0.000 2.221 31 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.265 31 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.265 31 G C 0.266 175.166 174.900 0.000 0.000 1.041 31 G CA 0.407 45.507 45.100 -0.001 0.000 0.807 31 G HN 0.470 nan 8.290 nan 0.000 0.502 32 E N -1.252 118.950 120.200 0.003 0.000 2.474 32 E HA 0.271 4.621 4.350 -0.000 0.000 0.195 32 E C 0.581 177.184 176.600 0.005 0.000 1.039 32 E CA 0.142 56.542 56.400 0.001 0.000 0.881 32 E CB 0.892 30.590 29.700 -0.003 0.000 0.970 32 E HN 0.380 nan 8.360 nan 0.000 0.486 33 V N 2.608 122.530 119.914 0.012 0.000 2.495 33 V HA 0.258 4.378 4.120 -0.000 0.000 0.298 33 V C -2.294 173.811 176.094 0.017 0.000 1.031 33 V CA -2.297 60.013 62.300 0.018 0.000 0.871 33 V CB 1.452 33.293 31.823 0.030 0.000 0.988 33 V HN -0.034 nan 8.190 nan 0.000 0.432 34 P HA 0.113 nan 4.420 nan 0.000 0.266 34 P C 0.914 178.223 177.300 0.016 0.000 1.195 34 P CA 0.002 63.109 63.100 0.012 0.000 0.768 34 P CB 0.607 32.313 31.700 0.011 0.000 0.838 35 E N 1.607 121.814 120.200 0.011 0.000 2.147 35 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 35 E C 1.670 178.280 176.600 0.017 0.000 1.005 35 E CA 1.253 57.660 56.400 0.012 0.000 0.810 35 E CB -0.317 29.386 29.700 0.005 0.000 0.736 35 E HN 0.506 nan 8.360 nan 0.000 0.460 36 I N 0.804 121.383 120.570 0.015 0.000 2.286 36 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 36 I C 2.359 178.489 176.117 0.022 0.000 1.115 36 I CA 0.986 62.295 61.300 0.016 0.000 1.392 36 I CB -0.186 37.822 38.000 0.012 0.000 1.065 36 I HN 0.108 nan 8.210 nan 0.000 0.418 37 L N -0.420 120.818 121.223 0.025 0.000 2.131 37 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 37 L C 2.530 179.429 176.870 0.048 0.000 1.087 37 L CA 0.598 55.458 54.840 0.032 0.000 0.767 37 L CB -0.402 41.675 42.059 0.030 0.000 0.917 37 L HN 0.027 nan 8.230 nan 0.000 0.441 38 V N -0.897 119.050 119.914 0.053 0.000 2.295 38 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 38 V C 2.709 178.848 176.094 0.075 0.000 1.049 38 V CA 2.068 64.417 62.300 0.081 0.000 1.024 38 V CB -0.443 31.424 31.823 0.072 0.000 0.648 38 V HN 0.475 nan 8.190 nan 0.000 0.447 39 S N -0.064 115.665 115.700 0.048 0.000 2.353 39 S HA -0.240 4.229 4.470 -0.000 0.000 0.222 39 S C 2.138 176.761 174.600 0.038 0.000 1.035 39 S CA 1.914 60.137 58.200 0.038 0.000 1.025 39 S CB -0.405 62.809 63.200 0.024 0.000 0.902 39 S HN 0.624 nan 8.310 nan 0.000 0.440 40 A N 1.264 124.105 122.820 0.035 0.000 1.902 40 A HA 0.027 4.346 4.320 -0.000 0.000 0.217 40 A C 2.186 179.792 177.584 0.036 0.000 1.181 40 A CA 1.514 53.569 52.037 0.030 0.000 0.623 40 A CB -0.768 18.248 19.000 0.026 0.000 0.818 40 A HN 0.638 nan 8.150 nan 0.000 0.443 41 I N -0.337 120.264 120.570 0.053 0.000 2.179 41 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 41 I C 2.418 178.568 176.117 0.055 0.000 1.088 41 I CA 1.139 62.478 61.300 0.065 0.000 1.357 41 I CB -0.395 37.666 38.000 0.101 0.000 1.051 41 I HN 0.305 nan 8.210 nan 0.000 0.409 42 L N -0.015 121.248 121.223 0.067 0.000 2.017 42 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 42 L C 2.646 179.520 176.870 0.007 0.000 1.073 42 L CA 1.168 56.032 54.840 0.040 0.000 0.745 42 L CB -0.746 41.365 42.059 0.085 0.000 0.894 42 L HN 0.088 nan 8.230 nan 0.000 0.432 43 V N 0.251 120.175 119.914 0.016 0.000 2.287 43 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 43 V C 2.789 178.882 176.094 -0.002 0.000 1.053 43 V CA 1.966 64.269 62.300 0.005 0.000 1.027 43 V CB -0.983 30.846 31.823 0.009 0.000 0.646 43 V HN 0.503 nan 8.190 nan 0.000 0.447 44 A N -0.412 122.410 122.820 0.004 0.000 1.877 44 A HA -0.196 4.123 4.320 -0.000 0.000 0.216 44 A C 2.164 179.741 177.584 -0.012 0.000 1.186 44 A CA 1.950 53.987 52.037 0.001 0.000 0.620 44 A CB -0.660 18.346 19.000 0.010 0.000 0.822 44 A HN 0.404 nan 8.150 nan 0.000 0.443 45 L N -0.027 121.184 121.223 -0.019 0.000 2.013 45 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 45 L C 2.542 179.371 176.870 -0.068 0.000 1.073 45 L CA 2.495 57.303 54.840 -0.053 0.000 0.753 45 L CB -0.791 41.210 42.059 -0.097 0.000 0.890 45 L HN 0.558 nan 8.230 nan 0.000 0.432 46 R N -1.377 119.088 120.500 -0.058 0.000 2.073 46 R HA -0.112 4.228 4.340 -0.000 0.000 0.229 46 R C 2.225 178.507 176.300 -0.030 0.000 1.120 46 R CA 1.414 57.483 56.100 -0.051 0.000 0.967 46 R CB -0.180 30.097 30.300 -0.039 0.000 0.862 46 R HN 0.326 nan 8.270 nan 0.000 0.436 47 M N 0.411 119.999 119.600 -0.021 0.000 2.296 47 M HA -0.115 4.365 4.480 -0.000 0.000 0.265 47 M C 2.301 178.592 176.300 -0.014 0.000 1.064 47 M CA 1.416 56.708 55.300 -0.014 0.000 1.109 47 M CB -0.073 32.522 32.600 -0.009 0.000 1.396 47 M HN 0.123 nan 8.290 nan 0.000 0.430 48 K N 0.594 120.983 120.400 -0.018 0.000 2.116 48 K HA 0.032 4.352 4.320 -0.000 0.000 0.203 48 K C 0.306 176.894 176.600 -0.021 0.000 1.052 48 K CA 1.229 57.506 56.287 -0.017 0.000 0.952 48 K CB 0.238 32.728 32.500 -0.016 0.000 0.729 48 K HN 0.362 nan 8.250 nan 0.000 0.446 49 G N 3.139 111.920 108.800 -0.032 0.000 3.380 49 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.685 49 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.685 49 G C -1.066 173.798 174.900 -0.059 0.000 1.136 49 G CA -0.391 44.687 45.100 -0.036 0.000 1.011 49 G HN 0.323 nan 8.290 nan 0.000 0.471 50 E N 1.273 121.414 120.200 -0.099 0.000 2.442 50 E HA 0.399 4.749 4.350 -0.000 0.000 0.262 50 E C 0.815 177.356 176.600 -0.099 0.000 1.004 50 E CA 0.348 56.671 56.400 -0.127 0.000 0.928 50 E CB 1.182 30.756 29.700 -0.210 0.000 0.937 50 E HN 1.210 nan 8.360 nan 0.000 0.446 51 S N 1.021 116.678 115.700 -0.070 0.000 2.681 51 S HA 0.227 4.697 4.470 -0.000 0.000 0.299 51 S C 0.928 175.506 174.600 -0.037 0.000 1.113 51 S CA -0.849 57.325 58.200 -0.043 0.000 1.013 51 S CB 2.448 65.637 63.200 -0.019 0.000 1.076 51 S HN 0.624 nan 8.310 nan 0.000 0.534 52 K N 1.136 121.524 120.400 -0.020 0.000 2.034 52 K HA -0.243 4.077 4.320 -0.000 0.000 0.214 52 K C 1.425 178.034 176.600 0.015 0.000 1.051 52 K CA 2.153 58.439 56.287 -0.002 0.000 0.931 52 K CB -0.604 31.905 32.500 0.016 0.000 0.715 52 K HN 0.678 nan 8.250 nan 0.000 0.446 53 N N 1.036 119.749 118.700 0.021 0.000 2.149 53 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 53 N C 1.623 177.166 175.510 0.055 0.000 1.019 53 N CA 1.591 54.661 53.050 0.033 0.000 0.857 53 N CB -0.203 38.300 38.487 0.027 0.000 0.997 53 N HN 0.452 nan 8.380 nan 0.000 0.426 54 E N 0.479 120.714 120.200 0.058 0.000 2.106 54 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 54 E C 1.896 178.590 176.600 0.157 0.000 0.984 54 E CA 0.437 56.917 56.400 0.133 0.000 0.806 54 E CB 0.073 29.809 29.700 0.060 0.000 0.750 54 E HN 0.240 nan 8.360 nan 0.000 0.458 55 I N 1.019 121.600 120.570 0.019 0.000 2.179 55 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 55 I C 2.443 178.600 176.117 0.067 0.000 1.088 55 I CA 1.084 62.375 61.300 -0.014 0.000 1.357 55 I CB -1.045 36.926 38.000 -0.048 0.000 1.051 55 I HN 0.016 nan 8.210 nan 0.000 0.409 56 V N 1.357 121.310 119.914 0.064 0.000 2.295 56 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 56 V C 2.730 178.863 176.094 0.066 0.000 1.049 56 V CA 2.050 64.388 62.300 0.064 0.000 1.024 56 V CB -1.518 30.334 31.823 0.048 0.000 0.648 56 V HN 0.513 nan 8.190 nan 0.000 0.447 57 G N -0.666 108.180 108.800 0.077 0.000 2.459 57 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 57 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 57 G C 1.485 176.373 174.900 -0.020 0.000 1.183 57 G CA 0.986 46.095 45.100 0.015 0.000 0.776 57 G HN 0.438 nan 8.290 nan 0.000 0.552 58 F N 1.791 121.688 119.950 -0.088 0.000 2.134 58 F HA 0.054 4.581 4.527 -0.000 0.000 0.299 58 F C 3.069 178.820 175.800 -0.081 0.000 1.097 58 F CA 0.969 58.893 58.000 -0.127 0.000 1.264 58 F CB -0.462 38.384 39.000 -0.256 0.000 1.001 58 F HN 0.246 nan 8.300 nan 0.000 0.479 59 A N 0.299 123.197 122.820 0.130 0.000 1.883 59 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 59 A C 2.327 179.946 177.584 0.059 0.000 1.186 59 A CA 1.862 53.951 52.037 0.087 0.000 0.624 59 A CB -0.726 18.326 19.000 0.086 0.000 0.822 59 A HN 0.320 nan 8.150 nan 0.000 0.444 60 R N -0.645 119.874 120.500 0.032 0.000 2.081 60 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 60 R C 2.512 178.811 176.300 -0.002 0.000 1.131 60 R CA 1.216 57.320 56.100 0.007 0.000 0.960 60 R CB -0.527 29.767 30.300 -0.011 0.000 0.856 60 R HN 0.527 nan 8.270 nan 0.000 0.436 61 A N 1.212 124.016 122.820 -0.028 0.000 1.908 61 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 61 A C 2.191 179.790 177.584 0.026 0.000 1.181 61 A CA 1.353 53.366 52.037 -0.040 0.000 0.627 61 A CB -0.369 18.553 19.000 -0.130 0.000 0.818 61 A HN 0.131 nan 8.150 nan 0.000 0.445 62 M N -0.620 119.020 119.600 0.066 0.000 2.065 62 M HA -0.172 4.308 4.480 -0.000 0.000 0.259 62 M C 2.342 178.733 176.300 0.152 0.000 1.071 62 M CA 1.833 57.207 55.300 0.123 0.000 1.109 62 M CB -1.133 31.529 32.600 0.104 0.000 1.313 62 M HN 0.443 nan 8.290 nan 0.000 0.408 63 R N -0.082 120.486 120.500 0.114 0.000 2.094 63 R HA -0.204 4.136 4.340 -0.000 0.000 0.239 63 R C 2.105 178.439 176.300 0.056 0.000 1.137 63 R CA 1.797 57.953 56.100 0.093 0.000 0.943 63 R CB -0.662 29.661 30.300 0.038 0.000 0.850 63 R HN 0.491 nan 8.270 nan 0.000 0.433 64 E N 0.617 120.835 120.200 0.030 0.000 2.187 64 E HA -0.192 4.157 4.350 -0.000 0.000 0.199 64 E C 1.423 178.032 176.600 0.014 0.000 1.004 64 E CA 1.095 57.501 56.400 0.009 0.000 0.813 64 E CB 0.078 29.776 29.700 -0.003 0.000 0.736 64 E HN 0.323 nan 8.360 nan 0.000 0.468 65 L N -0.610 120.637 121.223 0.040 0.000 2.693 65 L HA 0.323 4.663 4.340 -0.000 0.000 0.235 65 L C 0.772 177.665 176.870 0.038 0.000 1.127 65 L CA -0.427 54.434 54.840 0.034 0.000 0.914 65 L CB 0.314 42.398 42.059 0.042 0.000 1.193 65 L HN -0.002 nan 8.230 nan 0.000 0.502 66 A N 0.831 123.686 122.820 0.058 0.000 2.332 66 A HA 0.496 4.816 4.320 -0.000 0.000 0.258 66 A C 0.062 177.603 177.584 -0.072 0.000 1.087 66 A CA -0.334 51.690 52.037 -0.022 0.000 0.802 66 A CB 0.279 19.238 19.000 -0.068 0.000 1.042 66 A HN 0.134 nan 8.150 nan 0.000 0.489 67 I N 1.120 121.616 120.570 -0.123 0.000 2.441 67 I HA 0.192 4.362 4.170 -0.000 0.000 0.287 67 I C 0.222 176.356 176.117 0.028 0.000 1.049 67 I CA 0.196 61.440 61.300 -0.093 0.000 1.381 67 I CB 0.861 38.716 38.000 -0.242 0.000 1.409 67 I HN 0.612 nan 8.210 nan 0.000 0.523 68 K N 7.290 127.705 120.400 0.025 0.000 2.267 68 K HA 0.763 5.083 4.320 -0.000 0.000 0.246 68 K C -0.806 175.831 176.600 0.063 0.000 0.954 68 K CA -0.784 55.525 56.287 0.037 0.000 0.824 68 K CB 2.747 35.240 32.500 -0.011 0.000 1.167 68 K HN 0.544 nan 8.250 nan 0.000 0.431 69 I N -2.422 118.171 120.570 0.040 0.000 2.934 69 I HA 0.512 4.682 4.170 -0.000 0.000 0.306 69 I C -1.334 174.780 176.117 -0.005 0.000 1.110 69 I CA -0.887 60.436 61.300 0.038 0.000 1.019 69 I CB 2.362 40.396 38.000 0.057 0.000 1.227 69 I HN 0.334 nan 8.210 nan 0.000 0.434 70 D N 3.429 123.828 120.400 -0.001 0.000 2.414 70 D HA 0.590 5.230 4.640 -0.000 0.000 0.232 70 D C -0.644 175.652 176.300 -0.006 0.000 1.070 70 D CA -0.150 53.844 54.000 -0.010 0.000 0.839 70 D CB 1.842 42.638 40.800 -0.007 0.000 1.079 70 D HN 0.463 nan 8.370 nan 0.000 0.521 71 V N 6.587 126.494 119.914 -0.011 0.000 3.727 71 V HA 0.124 4.244 4.120 -0.000 0.000 0.519 71 V C -1.707 174.397 176.094 0.018 0.000 1.676 71 V CA -0.801 61.500 62.300 0.001 0.000 2.301 71 V CB 1.370 33.187 31.823 -0.009 0.000 1.103 71 V HN 0.442 nan 8.190 nan 0.000 0.623 72 P HA -0.153 nan 4.420 nan 0.000 0.221 72 P C 1.060 178.452 177.300 0.154 0.000 1.145 72 P CA 1.362 64.492 63.100 0.051 0.000 0.795 72 P CB 0.122 31.832 31.700 0.017 0.000 0.775 73 N N 0.031 118.802 118.700 0.119 0.000 2.515 73 N HA 0.004 4.744 4.740 -0.000 0.000 0.185 73 N C 0.809 176.351 175.510 0.054 0.000 1.109 73 N CA 0.154 53.271 53.050 0.111 0.000 0.903 73 N CB -0.512 37.995 38.487 0.034 0.000 0.969 73 N HN 0.053 nan 8.380 nan 0.000 0.450 74 A N 1.021 123.893 122.820 0.087 0.000 2.296 74 A HA 0.592 4.912 4.320 -0.000 0.000 0.264 74 A C -0.022 177.647 177.584 0.141 0.000 1.097 74 A CA -0.602 51.472 52.037 0.062 0.000 0.811 74 A CB 0.500 19.517 19.000 0.030 0.000 1.072 74 A HN 0.340 nan 8.150 nan 0.000 0.495 75 I N -0.545 120.085 120.570 0.099 0.000 2.785 75 I HA 0.540 4.710 4.170 -0.000 0.000 0.302 75 I C -1.652 174.535 176.117 0.117 0.000 1.069 75 I CA -0.606 60.787 61.300 0.155 0.000 1.045 75 I CB 2.162 40.228 38.000 0.110 0.000 1.236 75 I HN 0.715 nan 8.210 nan 0.000 0.429 76 D N 3.028 123.513 120.400 0.142 0.000 2.671 76 D HA 0.435 5.074 4.640 -0.000 0.000 0.232 76 D C -1.265 175.113 176.300 0.130 0.000 1.114 76 D CA -0.108 53.966 54.000 0.124 0.000 0.858 76 D CB 2.327 43.207 40.800 0.133 0.000 1.544 76 D HN 0.516 nan 8.370 nan 0.000 0.471 77 T N 0.496 115.123 114.554 0.121 0.000 2.893 77 T HA 0.812 5.162 4.350 -0.000 0.000 0.324 77 T C 0.137 174.902 174.700 0.108 0.000 1.082 77 T CA -0.648 61.512 62.100 0.101 0.000 0.983 77 T CB 1.034 69.948 68.868 0.076 0.000 1.005 77 T HN 0.384 nan 8.240 nan 0.000 0.475 78 A N 3.133 126.020 122.820 0.112 0.000 2.951 78 A HA 1.083 5.403 4.320 -0.000 0.000 0.239 78 A C 0.674 178.319 177.584 0.103 0.000 1.623 78 A CA -0.392 51.721 52.037 0.125 0.000 0.868 78 A CB 0.448 19.540 19.000 0.152 0.000 1.712 78 A HN 1.384 nan 8.150 nan 0.000 0.558 85 L N 0.353 121.631 121.223 0.091 0.000 3.086 85 L HA 0.545 4.884 4.340 -0.000 0.000 0.274 85 L C 1.493 178.380 176.870 0.028 0.000 1.184 85 L CA 1.188 56.053 54.840 0.042 0.000 1.002 85 L CB 0.180 42.241 42.059 0.004 0.000 1.383 85 L HN 2.150 nan 8.230 nan 0.000 0.582 86 G N 1.164 109.992 108.800 0.046 0.000 2.314 86 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.292 86 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.292 86 G C 0.372 175.285 174.900 0.022 0.000 1.059 86 G CA 0.780 45.901 45.100 0.036 0.000 0.982 86 G HN 0.494 nan 8.290 nan 0.000 0.505 87 T N -1.237 113.338 114.554 0.034 0.000 2.849 87 T HA 0.661 5.011 4.350 -0.000 0.000 0.276 87 T C 1.211 175.961 174.700 0.083 0.000 0.971 87 T CA 0.220 62.349 62.100 0.049 0.000 0.949 87 T CB 1.073 69.990 68.868 0.083 0.000 1.093 87 T HN 1.470 nan 8.240 nan 0.000 0.545 88 V N 0.490 120.491 119.914 0.145 0.000 2.775 88 V HA 0.525 4.645 4.120 -0.000 0.000 0.299 88 V C 0.786 176.926 176.094 0.077 0.000 1.062 88 V CA -0.456 61.908 62.300 0.107 0.000 1.063 88 V CB -0.242 31.657 31.823 0.127 0.000 0.994 88 V HN 0.947 nan 8.190 nan 0.000 0.483 89 N N 2.913 121.614 118.700 0.003 0.000 3.059 89 N HA 0.269 5.009 4.740 -0.000 0.000 0.321 89 N C 1.021 176.480 175.510 -0.084 0.000 1.224 89 N CA 0.472 53.503 53.050 -0.032 0.000 1.197 89 N CB -0.520 37.940 38.487 -0.045 0.000 1.453 89 N HN 1.156 nan 8.380 nan 0.000 0.544 90 V N -1.444 118.379 119.914 -0.150 0.000 2.282 90 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 90 V C 2.424 178.406 176.094 -0.186 0.000 1.057 90 V CA 2.345 64.470 62.300 -0.292 0.000 1.032 90 V CB -1.139 30.251 31.823 -0.722 0.000 0.645 90 V HN 0.606 nan 8.190 nan 0.000 0.447 91 S N 0.600 116.219 115.700 -0.134 0.000 2.381 91 S HA -0.278 4.192 4.470 -0.000 0.000 0.230 91 S C 2.015 176.614 174.600 -0.000 0.000 1.052 91 S CA 2.420 60.590 58.200 -0.050 0.000 1.068 91 S CB -0.864 62.336 63.200 -0.000 0.000 0.918 91 S HN 0.793 nan 8.310 nan 0.000 0.448 92 T N 2.245 116.795 114.554 -0.006 0.000 2.701 92 T HA -0.000 4.350 4.350 -0.000 0.000 0.263 92 T C 2.221 176.924 174.700 0.006 0.000 1.040 92 T CA 1.221 63.330 62.100 0.014 0.000 1.147 92 T CB -0.659 68.180 68.868 -0.048 0.000 0.865 92 T HN 0.483 nan 8.240 nan 0.000 0.426 93 A N 1.220 124.016 122.820 -0.039 0.000 1.892 93 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 93 A C 2.568 180.211 177.584 0.098 0.000 1.188 93 A CA 2.311 54.351 52.037 0.006 0.000 0.631 93 A CB -1.183 17.758 19.000 -0.097 0.000 0.822 93 A HN 0.462 nan 8.150 nan 0.000 0.447 94 S N -0.549 115.161 115.700 0.017 0.000 2.399 94 S HA -0.015 4.455 4.470 -0.000 0.000 0.231 94 S C 2.087 176.712 174.600 0.042 0.000 1.022 94 S CA 1.456 59.661 58.200 0.009 0.000 0.983 94 S CB -0.467 62.704 63.200 -0.049 0.000 0.803 94 S HN 0.849 nan 8.310 nan 0.000 0.480 95 A N 1.154 124.025 122.820 0.084 0.000 2.019 95 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 95 A C 2.040 179.711 177.584 0.145 0.000 1.164 95 A CA 1.236 53.371 52.037 0.163 0.000 0.644 95 A CB -0.620 18.558 19.000 0.296 0.000 0.805 95 A HN 0.646 nan 8.150 nan 0.000 0.449 96 I N -0.142 120.456 120.570 0.046 0.000 2.252 96 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 96 I C 2.215 178.285 176.117 -0.077 0.000 1.102 96 I CA 0.936 62.191 61.300 -0.074 0.000 1.385 96 I CB -0.335 37.643 38.000 -0.037 0.000 1.064 96 I HN 0.288 nan 8.210 nan 0.000 0.414 97 L N 0.286 121.474 121.223 -0.058 0.000 2.083 97 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 97 L C 2.546 179.372 176.870 -0.073 0.000 1.083 97 L CA 1.387 56.165 54.840 -0.104 0.000 0.752 97 L CB -0.753 41.251 42.059 -0.091 0.000 0.899 97 L HN 0.308 nan 8.230 nan 0.000 0.433 98 L N 0.158 121.361 121.223 -0.033 0.000 2.131 98 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 98 L C 2.853 179.725 176.870 0.004 0.000 1.092 98 L CA 1.384 56.209 54.840 -0.026 0.000 0.759 98 L CB -0.551 41.516 42.059 0.014 0.000 0.903 98 L HN 0.378 nan 8.230 nan 0.000 0.435 99 S N -0.431 115.298 115.700 0.048 0.000 2.469 99 S HA -0.147 4.323 4.470 -0.000 0.000 0.238 99 S C 1.860 176.476 174.600 0.026 0.000 0.998 99 S CA 0.641 58.889 58.200 0.080 0.000 0.957 99 S CB -0.384 62.901 63.200 0.141 0.000 0.764 99 S HN 0.205 nan 8.310 nan 0.000 0.514 100 L N 1.715 122.931 121.223 -0.012 0.000 2.141 100 L HA 0.125 4.465 4.340 -0.000 0.000 0.209 100 L C 2.253 179.125 176.870 0.003 0.000 1.094 100 L CA 1.308 56.139 54.840 -0.014 0.000 0.763 100 L CB -0.513 41.528 42.059 -0.030 0.000 0.908 100 L HN 0.586 nan 8.230 nan 0.000 0.437 101 V N -4.564 115.342 119.914 -0.014 0.000 3.380 101 V HA 0.432 4.552 4.120 -0.000 0.000 0.307 101 V C 0.239 176.316 176.094 -0.029 0.000 1.434 101 V CA -0.321 61.972 62.300 -0.011 0.000 1.075 101 V CB 0.023 31.823 31.823 -0.038 0.000 0.954 101 V HN 0.472 nan 8.190 nan 0.000 0.444 102 N N 0.963 119.650 118.700 -0.022 0.000 3.340 102 N HA 0.228 4.968 4.740 -0.000 0.000 0.234 102 N C -3.514 171.996 175.510 0.001 0.000 1.196 102 N CA -0.547 52.483 53.050 -0.034 0.000 0.958 102 N CB 2.716 41.155 38.487 -0.079 0.000 1.608 102 N HN -0.009 nan 8.380 nan 0.000 0.515 103 P HA 0.073 nan 4.420 nan 0.000 0.264 103 P C -0.637 176.681 177.300 0.031 0.000 1.193 103 P CA -0.070 63.046 63.100 0.026 0.000 0.763 103 P CB 0.742 32.449 31.700 0.011 0.000 0.810 104 V N 3.411 123.357 119.914 0.053 0.000 2.444 104 V HA 0.520 4.639 4.120 -0.000 0.000 0.294 104 V C 0.395 176.413 176.094 -0.127 0.000 1.022 104 V CA -0.666 61.651 62.300 0.029 0.000 0.850 104 V CB 1.562 33.490 31.823 0.176 0.000 0.992 104 V HN 0.676 nan 8.190 nan 0.000 0.426 105 A N 4.370 127.128 122.820 -0.103 0.000 2.644 105 A HA 0.646 4.966 4.320 -0.000 0.000 0.343 105 A C -0.213 177.295 177.584 -0.126 0.000 1.324 105 A CA -0.648 51.286 52.037 -0.170 0.000 0.846 105 A CB 0.321 19.249 19.000 -0.120 0.000 1.128 105 A HN 0.653 nan 8.150 nan 0.000 0.484 106 K N 1.915 122.208 120.400 -0.178 0.000 2.316 106 K HA 0.173 4.493 4.320 -0.000 0.000 0.289 106 K C -0.182 176.433 176.600 0.026 0.000 1.070 106 K CA 0.128 56.426 56.287 0.018 0.000 0.928 106 K CB -0.328 32.253 32.500 0.135 0.000 1.039 106 K HN 0.774 nan 8.250 nan 0.000 0.480 107 H N 2.145 121.189 119.070 -0.043 0.000 2.525 107 H HA 0.570 5.126 4.556 -0.000 0.000 0.339 107 H C -0.082 175.278 175.328 0.053 0.000 1.109 107 H CA -0.242 55.748 56.048 -0.096 0.000 1.352 107 H CB 1.000 30.770 29.762 0.013 0.000 1.461 107 H HN 0.829 nan 8.280 nan 0.000 0.533 108 G N 2.997 111.741 108.800 -0.094 0.000 2.506 108 G HA2 0.138 4.098 3.960 -0.000 0.000 0.292 108 G HA3 0.138 4.098 3.960 -0.000 0.000 0.292 108 G C -1.909 173.202 174.900 0.352 0.000 1.425 108 G CA -0.727 44.519 45.100 0.243 0.000 0.788 108 G HN 0.671 nan 8.290 nan 0.000 0.490 109 N N -1.104 117.862 118.700 0.442 0.000 2.927 109 N HA 0.334 5.074 4.740 -0.000 0.000 0.248 109 N C -0.109 175.630 175.510 0.381 0.000 1.443 109 N CA -0.698 52.670 53.050 0.530 0.000 0.870 109 N CB 2.277 40.952 38.487 0.313 0.000 1.444 109 N HN 0.565 nan 8.380 nan 0.000 0.519 110 R N 0.231 120.981 120.500 0.417 0.000 2.983 110 R HA 0.637 4.977 4.340 -0.000 0.000 0.241 110 R C -0.158 176.244 176.300 0.170 0.000 1.202 110 R CA -0.100 56.136 56.100 0.226 0.000 1.080 110 R CB 0.063 30.508 30.300 0.242 0.000 1.019 110 R HN 0.619 nan 8.270 nan 0.000 0.527 111 A N -0.976 121.918 122.820 0.122 0.000 2.588 111 A HA 0.465 4.785 4.320 -0.000 0.000 0.290 111 A C 0.028 177.659 177.584 0.078 0.000 1.136 111 A CA -0.798 51.298 52.037 0.099 0.000 0.681 111 A CB 1.325 20.378 19.000 0.089 0.000 1.282 111 A HN 0.343 nan 8.150 nan 0.000 0.421 112 V N 0.252 120.205 119.914 0.065 0.000 3.307 112 V HA 0.043 4.163 4.120 -0.000 0.000 0.244 112 V C 1.441 177.562 176.094 0.046 0.000 1.196 112 V CA 1.210 63.541 62.300 0.051 0.000 1.132 112 V CB 0.204 32.052 31.823 0.042 0.000 0.875 112 V HN 1.096 nan 8.190 nan 0.000 0.468 113 S N 1.601 117.332 115.700 0.052 0.000 3.570 113 S HA 0.359 4.829 4.470 -0.000 0.000 0.259 113 S C 1.328 175.953 174.600 0.041 0.000 1.150 113 S CA 0.531 58.760 58.200 0.048 0.000 1.139 113 S CB -0.820 62.417 63.200 0.061 0.000 1.624 113 S HN 1.123 nan 8.310 nan 0.000 0.525 114 G N 2.548 111.369 108.800 0.034 0.000 3.181 114 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.322 114 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.322 114 G C 0.094 175.011 174.900 0.029 0.000 1.246 114 G CA 0.633 45.749 45.100 0.028 0.000 0.989 114 G HN 1.077 nan 8.290 nan 0.000 0.607 115 K N -0.448 119.968 120.400 0.027 0.000 2.911 115 K HA 0.487 4.807 4.320 -0.000 0.000 0.239 115 K C 0.433 177.043 176.600 0.016 0.000 1.371 115 K CA 0.598 56.899 56.287 0.023 0.000 0.872 115 K CB -0.091 32.417 32.500 0.014 0.000 1.322 115 K HN 0.362 nan 8.250 nan 0.000 0.527 116 S N -0.575 115.142 115.700 0.027 0.000 2.564 116 S HA 0.130 4.600 4.470 -0.000 0.000 0.231 116 S C 1.009 175.622 174.600 0.022 0.000 1.067 116 S CA 0.165 58.378 58.200 0.023 0.000 0.908 116 S CB 0.538 63.761 63.200 0.038 0.000 0.809 116 S HN 0.628 nan 8.310 nan 0.000 0.491 117 G N 2.466 111.292 108.800 0.043 0.000 2.351 117 G HA2 0.003 3.963 3.960 -0.000 0.000 0.231 117 G HA3 0.003 3.963 3.960 -0.000 0.000 0.231 117 G C 1.007 175.913 174.900 0.010 0.000 1.163 117 G CA 0.514 45.648 45.100 0.057 0.000 0.861 117 G HN 0.440 nan 8.290 nan 0.000 0.500 118 S N 1.747 117.465 115.700 0.029 0.000 2.400 118 S HA -0.118 4.352 4.470 -0.000 0.000 0.232 118 S C 2.554 177.005 174.600 -0.249 0.000 1.025 118 S CA 1.728 59.892 58.200 -0.059 0.000 0.993 118 S CB -0.300 62.924 63.200 0.041 0.000 0.808 118 S HN 1.359 nan 8.310 nan 0.000 0.478 119 A N 1.970 124.698 122.820 -0.152 0.000 1.969 119 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 119 A C 1.993 179.417 177.584 -0.267 0.000 1.169 119 A CA 1.450 53.285 52.037 -0.337 0.000 0.635 119 A CB -0.619 18.313 19.000 -0.113 0.000 0.810 119 A HN 0.604 nan 8.150 nan 0.000 0.445 120 D N 0.004 120.322 120.400 -0.136 0.000 2.103 120 D HA -0.087 4.553 4.640 -0.000 0.000 0.199 120 D C 2.168 178.403 176.300 -0.108 0.000 0.978 120 D CA 1.570 55.514 54.000 -0.093 0.000 0.829 120 D CB -0.424 40.355 40.800 -0.036 0.000 0.981 120 D HN 0.249 nan 8.370 nan 0.000 0.464 121 V N 1.817 121.658 119.914 -0.121 0.000 2.255 121 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 121 V C 2.773 178.778 176.094 -0.148 0.000 1.051 121 V CA 1.305 63.532 62.300 -0.121 0.000 1.018 121 V CB -0.717 31.031 31.823 -0.126 0.000 0.641 121 V HN 0.154 nan 8.190 nan 0.000 0.445 122 L N -0.114 120.969 121.223 -0.232 0.000 2.046 122 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 122 L C 2.700 179.521 176.870 -0.082 0.000 1.077 122 L CA 2.114 56.813 54.840 -0.235 0.000 0.747 122 L CB -0.615 41.138 42.059 -0.511 0.000 0.896 122 L HN 0.460 nan 8.230 nan 0.000 0.432 123 E N 0.410 120.547 120.200 -0.104 0.000 2.110 123 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 123 E C 2.190 178.774 176.600 -0.027 0.000 0.988 123 E CA 1.207 57.582 56.400 -0.042 0.000 0.804 123 E CB 0.031 29.688 29.700 -0.072 0.000 0.745 123 E HN 0.469 nan 8.360 nan 0.000 0.458 124 A N 1.008 123.800 122.820 -0.046 0.000 1.902 124 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 124 A C 2.016 179.584 177.584 -0.027 0.000 1.181 124 A CA 0.961 52.977 52.037 -0.036 0.000 0.623 124 A CB -0.434 18.538 19.000 -0.046 0.000 0.818 124 A HN 0.301 nan 8.150 nan 0.000 0.443 125 L N -1.274 119.930 121.223 -0.031 0.000 2.456 125 L HA 0.069 4.409 4.340 -0.000 0.000 0.224 125 L C 1.909 178.789 176.870 0.016 0.000 1.148 125 L CA 1.592 56.422 54.840 -0.017 0.000 0.825 125 L CB -1.272 40.768 42.059 -0.031 0.000 0.937 125 L HN 0.735 nan 8.230 nan 0.000 0.450 126 G N -2.728 106.089 108.800 0.028 0.000 2.211 126 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.201 126 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.201 126 G C 0.291 175.224 174.900 0.056 0.000 0.997 126 G CA -0.079 45.039 45.100 0.030 0.000 0.652 126 G HN 0.257 nan 8.290 nan 0.000 0.500 127 Y N 2.180 122.457 120.300 -0.039 0.000 2.497 127 Y HA 0.442 4.992 4.550 -0.000 0.000 0.334 127 Y C 0.676 176.568 175.900 -0.013 0.000 1.199 127 Y CA 0.125 58.215 58.100 -0.016 0.000 1.425 127 Y CB 0.642 39.087 38.460 -0.024 0.000 1.291 127 Y HN 0.146 nan 8.280 nan 0.000 0.562 128 N N 7.397 125.839 118.700 -0.431 0.000 2.602 128 N HA 0.021 4.761 4.740 -0.000 0.000 0.238 128 N C 0.952 176.391 175.510 -0.117 0.000 1.084 128 N CA -0.092 52.821 53.050 -0.228 0.000 0.952 128 N CB 0.026 38.371 38.487 -0.236 0.000 1.244 128 N HN 0.905 nan 8.380 nan 0.000 0.512 129 I N 0.444 121.104 120.570 0.151 0.000 3.010 129 I HA -0.007 4.163 4.170 -0.000 0.000 0.271 129 I C 0.011 176.305 176.117 0.293 0.000 1.293 129 I CA 0.853 62.362 61.300 0.349 0.000 1.452 129 I CB -0.053 37.986 38.000 0.064 0.000 1.082 129 I HN 0.283 nan 8.210 nan 0.000 0.484 130 I N 3.018 123.654 120.570 0.109 0.000 2.310 130 I HA 0.256 4.425 4.170 -0.000 0.000 0.287 130 I C -0.731 175.294 176.117 -0.153 0.000 1.073 130 I CA -0.510 60.771 61.300 -0.031 0.000 1.216 130 I CB 1.185 39.127 38.000 -0.097 0.000 1.415 130 I HN -0.110 nan 8.210 nan 0.000 0.480 131 V N 8.099 127.969 119.914 -0.074 0.000 2.334 131 V HA 0.317 4.437 4.120 -0.000 0.000 0.281 131 V C -2.180 173.926 176.094 0.020 0.000 1.016 131 V CA -1.914 60.392 62.300 0.010 0.000 0.832 131 V CB 1.269 33.201 31.823 0.181 0.000 0.999 131 V HN 0.491 nan 8.190 nan 0.000 0.439 132 P HA 0.113 nan 4.420 nan 0.000 0.266 132 P C -1.657 175.753 177.300 0.184 0.000 1.195 132 P CA -1.046 62.130 63.100 0.126 0.000 0.768 132 P CB 0.319 32.071 31.700 0.088 0.000 0.838 133 P HA -0.285 nan 4.420 nan 0.000 0.218 133 P C 1.188 178.578 177.300 0.149 0.000 1.154 133 P CA 1.913 65.139 63.100 0.210 0.000 0.872 133 P CB -0.056 31.697 31.700 0.088 0.000 0.790 134 E N 0.951 121.207 120.200 0.095 0.000 2.031 134 E HA -0.217 4.132 4.350 -0.000 0.000 0.193 134 E C 2.269 178.912 176.600 0.071 0.000 0.994 134 E CA 1.158 57.599 56.400 0.068 0.000 0.800 134 E CB -1.159 28.569 29.700 0.047 0.000 0.752 134 E HN 0.263 nan 8.360 nan 0.000 0.447 135 R N 1.078 121.623 120.500 0.075 0.000 2.189 135 R HA 0.010 4.350 4.340 -0.000 0.000 0.223 135 R C 2.339 178.692 176.300 0.088 0.000 1.092 135 R CA 1.034 57.174 56.100 0.067 0.000 0.989 135 R CB -0.208 30.123 30.300 0.052 0.000 0.876 135 R HN 0.258 nan 8.270 nan 0.000 0.457 136 A N 1.385 124.279 122.820 0.123 0.000 1.858 136 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 136 A C 2.026 179.662 177.584 0.086 0.000 1.190 136 A CA 1.758 53.874 52.037 0.133 0.000 0.617 136 A CB -0.477 18.646 19.000 0.205 0.000 0.827 136 A HN 0.224 nan 8.150 nan 0.000 0.443 137 K N 0.107 120.554 120.400 0.078 0.000 2.074 137 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 137 K C 1.900 178.530 176.600 0.051 0.000 1.048 137 K CA 2.117 58.435 56.287 0.053 0.000 0.926 137 K CB -0.337 32.192 32.500 0.048 0.000 0.713 137 K HN 0.517 nan 8.250 nan 0.000 0.444 138 E N 0.202 120.435 120.200 0.056 0.000 2.012 138 E HA -0.155 4.195 4.350 -0.000 0.000 0.197 138 E C 1.909 178.547 176.600 0.063 0.000 1.007 138 E CA 1.900 58.331 56.400 0.052 0.000 0.816 138 E CB -0.379 29.350 29.700 0.049 0.000 0.762 138 E HN 0.326 nan 8.360 nan 0.000 0.451 139 L N -0.153 121.118 121.223 0.080 0.000 2.043 139 L HA -0.237 4.102 4.340 -0.000 0.000 0.212 139 L C 2.469 179.409 176.870 0.117 0.000 1.075 139 L CA 1.120 56.026 54.840 0.110 0.000 0.752 139 L CB -0.605 41.543 42.059 0.149 0.000 0.891 139 L HN 0.138 nan 8.230 nan 0.000 0.432 140 V N 0.072 120.039 119.914 0.089 0.000 2.407 140 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 140 V C 2.166 178.301 176.094 0.069 0.000 1.055 140 V CA 1.872 64.216 62.300 0.074 0.000 1.049 140 V CB -0.696 31.147 31.823 0.034 0.000 0.662 140 V HN 0.532 nan 8.190 nan 0.000 0.455 141 N N 0.152 118.886 118.700 0.057 0.000 2.207 141 N HA -0.076 4.664 4.740 -0.000 0.000 0.182 141 N C 1.757 177.297 175.510 0.051 0.000 1.020 141 N CA 0.845 53.923 53.050 0.046 0.000 0.858 141 N CB -0.245 38.264 38.487 0.037 0.000 0.991 141 N HN 0.384 nan 8.380 nan 0.000 0.427 142 K N 0.495 120.931 120.400 0.060 0.000 2.217 142 K HA 0.028 4.347 4.320 -0.000 0.000 0.202 142 K C 1.581 178.223 176.600 0.070 0.000 1.051 142 K CA 1.166 57.488 56.287 0.058 0.000 0.952 142 K CB -0.282 32.252 32.500 0.058 0.000 0.736 142 K HN 0.462 nan 8.250 nan 0.000 0.453 143 T N -4.588 110.025 114.554 0.098 0.000 3.080 143 T HA 0.167 4.517 4.350 -0.000 0.000 0.280 143 T C 0.424 175.205 174.700 0.135 0.000 0.926 143 T CA -0.143 62.024 62.100 0.113 0.000 0.883 143 T CB -0.078 68.881 68.868 0.151 0.000 1.194 143 T HN 0.236 nan 8.240 nan 0.000 0.541 144 N N -0.255 118.523 118.700 0.130 0.000 2.850 144 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 144 N C -0.791 174.847 175.510 0.214 0.000 1.060 144 N CA 0.616 53.742 53.050 0.126 0.000 0.825 144 N CB -0.795 37.747 38.487 0.091 0.000 1.132 144 N HN 0.662 nan 8.380 nan 0.000 0.564 145 F N -0.005 119.979 119.950 0.056 0.000 2.650 145 F HA 0.651 5.178 4.527 -0.000 0.000 0.310 145 F C -1.625 174.244 175.800 0.114 0.000 1.112 145 F CA -0.602 57.438 58.000 0.067 0.000 0.986 145 F CB 1.758 40.789 39.000 0.052 0.000 1.285 145 F HN -0.233 nan 8.300 nan 0.000 0.440 146 V N 6.000 125.455 119.914 -0.765 0.000 3.077 146 V HA 0.524 4.643 4.120 -0.000 0.000 0.299 146 V C -2.163 173.572 176.094 -0.598 0.000 1.276 146 V CA -0.705 61.362 62.300 -0.388 0.000 0.993 146 V CB 2.146 33.923 31.823 -0.076 0.000 1.076 146 V HN 0.723 nan 8.190 nan 0.000 0.434 147 F N 6.462 126.230 119.950 -0.304 0.000 2.411 147 F HA 0.688 5.215 4.527 -0.000 0.000 0.352 147 F C -0.644 175.164 175.800 0.014 0.000 1.123 147 F CA -0.843 57.038 58.000 -0.198 0.000 1.044 147 F CB 1.272 40.205 39.000 -0.112 0.000 1.135 147 F HN 0.398 nan 8.300 nan 0.000 0.461 148 L N 8.265 129.069 121.223 -0.699 0.000 2.272 148 L HA 0.269 4.609 4.340 -0.000 0.000 0.284 148 L C -0.336 176.208 176.870 -0.543 0.000 1.045 148 L CA -0.466 54.011 54.840 -0.606 0.000 0.842 148 L CB 0.522 42.139 42.059 -0.736 0.000 1.224 148 L HN 0.634 nan 8.230 nan 0.000 0.430 149 F N 2.972 122.701 119.950 -0.369 0.000 2.494 149 F HA 0.130 4.657 4.527 -0.000 0.000 0.369 149 F C 1.524 177.449 175.800 0.209 0.000 1.098 149 F CA -0.591 57.344 58.000 -0.108 0.000 1.154 149 F CB 1.219 40.351 39.000 0.219 0.000 1.103 149 F HN 0.720 nan 8.300 nan 0.000 0.549 150 A N 4.944 127.928 122.820 0.273 0.000 1.915 150 A HA -0.308 4.012 4.320 -0.000 0.000 0.220 150 A C 2.001 179.610 177.584 0.042 0.000 1.198 150 A CA 2.220 54.415 52.037 0.263 0.000 0.647 150 A CB -0.697 18.371 19.000 0.114 0.000 0.825 150 A HN 0.902 nan 8.150 nan 0.000 0.456 151 Q N -2.658 116.873 119.800 -0.448 0.000 2.181 151 Q HA -0.205 4.135 4.340 -0.000 0.000 0.205 151 Q C 1.993 177.841 176.000 -0.253 0.000 0.980 151 Q CA 1.816 57.366 55.803 -0.423 0.000 0.862 151 Q CB -0.278 28.042 28.738 -0.698 0.000 0.905 151 Q HN 0.875 nan 8.270 nan 0.000 0.429 152 Y N -0.871 119.196 120.300 -0.387 0.000 2.269 152 Y HA -0.143 4.406 4.550 -0.000 0.000 0.294 152 Y C 1.257 177.040 175.900 -0.195 0.000 1.120 152 Y CA 1.028 59.016 58.100 -0.187 0.000 1.159 152 Y CB 0.175 38.608 38.460 -0.044 0.000 1.024 152 Y HN 0.011 nan 8.280 nan 0.000 0.532 153 Y N -1.264 119.001 120.300 -0.059 0.000 2.523 153 Y HA 0.032 4.582 4.550 -0.000 0.000 0.279 153 Y C 0.633 176.280 175.900 -0.423 0.000 1.139 153 Y CA 0.737 58.691 58.100 -0.243 0.000 1.296 153 Y CB 0.069 38.386 38.460 -0.239 0.000 1.045 153 Y HN 0.098 nan 8.280 nan 0.000 0.538 154 H N 0.315 119.419 119.070 0.056 0.000 2.386 154 H HA 0.208 4.764 4.556 -0.000 0.000 0.232 154 H C -1.826 173.468 175.328 -0.056 0.000 1.416 154 H CA -1.764 54.300 56.048 0.026 0.000 1.285 154 H CB 0.510 30.329 29.762 0.095 0.000 1.625 154 H HN 0.193 nan 8.280 nan 0.000 0.521 155 P HA -0.095 nan 4.420 nan 0.000 0.220 155 P C 1.463 178.733 177.300 -0.050 0.000 1.148 155 P CA 0.835 63.874 63.100 -0.102 0.000 0.803 155 P CB 0.402 31.985 31.700 -0.195 0.000 0.782 156 A N 0.149 122.962 122.820 -0.012 0.000 1.972 156 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 156 A C 2.253 179.833 177.584 -0.008 0.000 1.169 156 A CA 1.563 53.599 52.037 -0.002 0.000 0.635 156 A CB -1.310 17.707 19.000 0.029 0.000 0.810 156 A HN 0.016 nan 8.150 nan 0.000 0.446 157 M N 0.651 120.252 119.600 0.001 0.000 2.195 157 M HA -0.240 4.240 4.480 -0.000 0.000 0.260 157 M C 2.047 178.288 176.300 -0.098 0.000 1.066 157 M CA 2.141 57.403 55.300 -0.063 0.000 1.089 157 M CB -1.133 31.439 32.600 -0.048 0.000 1.377 157 M HN 0.758 nan 8.290 nan 0.000 0.411 158 K N -0.100 120.260 120.400 -0.067 0.000 2.173 158 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 158 K C 1.262 177.823 176.600 -0.066 0.000 1.046 158 K CA 1.765 58.014 56.287 -0.063 0.000 0.929 158 K CB -0.724 31.747 32.500 -0.047 0.000 0.720 158 K HN 0.353 nan 8.250 nan 0.000 0.453 159 N N 0.747 119.410 118.700 -0.062 0.000 2.520 159 N HA -0.071 4.669 4.740 -0.000 0.000 0.185 159 N C 1.227 176.694 175.510 -0.072 0.000 1.068 159 N CA 1.246 54.265 53.050 -0.052 0.000 0.911 159 N CB 0.228 38.696 38.487 -0.032 0.000 0.961 159 N HN 0.188 nan 8.380 nan 0.000 0.446 160 V N -0.329 119.505 119.914 -0.133 0.000 3.605 160 V HA 0.255 4.375 4.120 -0.000 0.000 0.284 160 V C 2.058 178.047 176.094 -0.175 0.000 1.386 160 V CA 0.335 62.523 62.300 -0.187 0.000 1.053 160 V CB 0.146 31.724 31.823 -0.409 0.000 0.857 160 V HN 0.099 nan 8.190 nan 0.000 0.436 161 A N 1.493 124.232 122.820 -0.135 0.000 1.849 161 A HA -0.352 3.968 4.320 -0.000 0.000 0.217 161 A C 2.060 179.605 177.584 -0.064 0.000 1.202 161 A CA 2.742 54.722 52.037 -0.096 0.000 0.629 161 A CB -1.022 17.940 19.000 -0.064 0.000 0.834 161 A HN 0.614 nan 8.150 nan 0.000 0.447 162 N N -0.645 118.027 118.700 -0.046 0.000 2.060 162 N HA -0.182 4.558 4.740 -0.000 0.000 0.195 162 N C 1.689 177.184 175.510 -0.026 0.000 1.028 162 N CA 1.813 54.846 53.050 -0.027 0.000 0.861 162 N CB -0.168 38.307 38.487 -0.020 0.000 1.029 162 N HN 0.251 nan 8.380 nan 0.000 0.428 163 V N 1.427 121.321 119.914 -0.033 0.000 2.261 163 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 163 V C 2.464 178.544 176.094 -0.024 0.000 1.047 163 V CA 1.583 63.870 62.300 -0.021 0.000 1.015 163 V CB -0.596 31.218 31.823 -0.015 0.000 0.642 163 V HN 0.353 nan 8.190 nan 0.000 0.446 164 R N 0.015 120.484 120.500 -0.050 0.000 2.096 164 R HA -0.235 4.105 4.340 -0.000 0.000 0.240 164 R C 2.443 178.729 176.300 -0.023 0.000 1.139 164 R CA 1.972 58.045 56.100 -0.044 0.000 0.952 164 R CB -0.465 29.780 30.300 -0.091 0.000 0.854 164 R HN 0.496 nan 8.270 nan 0.000 0.436 165 K N 0.162 120.548 120.400 -0.023 0.000 2.002 165 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 165 K C 1.967 178.565 176.600 -0.003 0.000 1.048 165 K CA 1.928 58.210 56.287 -0.008 0.000 0.930 165 K CB -0.053 32.445 32.500 -0.005 0.000 0.714 165 K HN 0.066 nan 8.250 nan 0.000 0.438 166 T N 2.126 116.678 114.554 -0.004 0.000 2.720 166 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 166 T C 1.836 176.537 174.700 0.001 0.000 1.037 166 T CA 1.319 63.418 62.100 -0.000 0.000 1.144 166 T CB -0.153 68.715 68.868 -0.001 0.000 0.864 166 T HN 0.160 nan 8.240 nan 0.000 0.444 167 L N 0.508 121.732 121.223 0.001 0.000 2.017 167 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 167 L C 1.945 178.816 176.870 0.002 0.000 1.073 167 L CA 1.104 55.946 54.840 0.003 0.000 0.745 167 L CB -1.071 40.992 42.059 0.006 0.000 0.894 167 L HN 0.553 nan 8.230 nan 0.000 0.432 168 G N 1.272 110.072 108.800 0.001 0.000 2.314 168 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.292 168 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.292 168 G C -0.105 174.794 174.900 -0.002 0.000 1.059 168 G CA 0.731 45.832 45.100 0.001 0.000 0.982 168 G HN 0.553 nan 8.290 nan 0.000 0.505 169 I N -4.522 116.044 120.570 -0.005 0.000 3.181 169 I HA 0.788 4.958 4.170 -0.000 0.000 0.311 169 I C -0.307 175.798 176.117 -0.021 0.000 1.287 169 I CA -2.027 59.266 61.300 -0.012 0.000 0.958 169 I CB 1.331 39.326 38.000 -0.008 0.000 1.294 169 I HN -0.132 nan 8.210 nan 0.000 0.467 170 R N 2.687 123.164 120.500 -0.037 0.000 2.370 170 R HA 0.359 4.699 4.340 -0.000 0.000 0.309 170 R C 0.008 176.287 176.300 -0.034 0.000 1.059 170 R CA -0.020 56.047 56.100 -0.055 0.000 0.981 170 R CB 0.086 30.337 30.300 -0.081 0.000 0.972 170 R HN 0.913 nan 8.270 nan 0.000 0.437 171 T N -1.782 112.763 114.554 -0.016 0.000 2.870 171 T HA 0.352 4.702 4.350 -0.000 0.000 0.277 171 T C 1.440 176.094 174.700 -0.077 0.000 1.000 171 T CA -0.909 61.186 62.100 -0.009 0.000 0.982 171 T CB 0.967 69.896 68.868 0.102 0.000 1.249 171 T HN 0.492 nan 8.240 nan 0.000 0.589 172 I N -0.582 119.865 120.570 -0.205 0.000 2.454 172 I HA -0.010 4.160 4.170 -0.000 0.000 0.254 172 I C 1.694 177.598 176.117 -0.355 0.000 1.156 172 I CA 1.229 62.288 61.300 -0.401 0.000 1.433 172 I CB -0.214 37.306 38.000 -0.800 0.000 1.082 172 I HN 0.652 nan 8.210 nan 0.000 0.432 173 F N 1.154 121.003 119.950 -0.168 0.000 2.269 173 F HA -0.216 4.311 4.527 -0.000 0.000 0.301 173 F C 2.249 178.006 175.800 -0.072 0.000 1.082 173 F CA 1.156 59.103 58.000 -0.088 0.000 1.360 173 F CB -0.665 38.307 39.000 -0.047 0.000 1.041 173 F HN 0.184 nan 8.300 nan 0.000 0.512 174 N N 0.919 119.666 118.700 0.079 0.000 2.364 174 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 174 N C 1.547 177.054 175.510 -0.005 0.000 1.022 174 N CA 1.404 54.458 53.050 0.006 0.000 0.883 174 N CB -0.250 38.188 38.487 -0.081 0.000 0.965 174 N HN 0.452 nan 8.380 nan 0.000 0.438 175 I N -2.916 117.639 120.570 -0.025 0.000 3.927 175 I HA 0.226 4.396 4.170 -0.000 0.000 0.332 175 I C 0.879 177.003 176.117 0.011 0.000 1.485 175 I CA -0.024 61.276 61.300 0.000 0.000 1.131 175 I CB -0.054 37.912 38.000 -0.056 0.000 1.092 175 I HN -0.133 nan 8.210 nan 0.000 0.410 176 L N 0.722 121.960 121.223 0.025 0.000 2.425 176 L HA 0.353 4.693 4.340 -0.000 0.000 0.215 176 L C 2.597 179.532 176.870 0.108 0.000 1.065 176 L CA 0.889 55.757 54.840 0.047 0.000 0.842 176 L CB -0.463 41.609 42.059 0.020 0.000 1.033 176 L HN 0.412 nan 8.230 nan 0.000 0.474 177 G N 2.495 111.361 108.800 0.109 0.000 2.766 177 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.222 177 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.222 177 G C -0.487 174.591 174.900 0.297 0.000 1.225 177 G CA 1.390 46.577 45.100 0.146 0.000 0.784 177 G HN 0.280 nan 8.290 nan 0.000 0.631 178 P HA -0.038 nan 4.420 nan 0.000 0.223 178 P C 1.543 179.003 177.300 0.267 0.000 1.144 178 P CA 0.966 64.219 63.100 0.254 0.000 0.783 178 P CB -0.124 31.682 31.700 0.176 0.000 0.771 179 L N -0.405 120.963 121.223 0.242 0.000 2.607 179 L HA 0.120 4.460 4.340 -0.000 0.000 0.228 179 L C 1.203 178.212 176.870 0.231 0.000 1.123 179 L CA 0.761 55.774 54.840 0.288 0.000 0.890 179 L CB -0.435 41.749 42.059 0.209 0.000 1.103 179 L HN 0.049 nan 8.230 nan 0.000 0.468 180 T N -4.835 109.848 114.554 0.214 0.000 3.415 180 T HA 0.143 4.493 4.350 -0.000 0.000 0.282 180 T C 0.227 174.963 174.700 0.060 0.000 1.007 180 T CA -0.615 61.585 62.100 0.166 0.000 0.958 180 T CB -0.502 68.467 68.868 0.168 0.000 1.171 180 T HN 0.022 nan 8.240 nan 0.000 0.500 181 N N 2.850 121.535 118.700 -0.025 0.000 2.359 181 N HA 0.099 4.839 4.740 -0.000 0.000 0.261 181 N C -1.634 173.703 175.510 -0.289 0.000 1.267 181 N CA -1.187 51.706 53.050 -0.261 0.000 0.864 181 N CB 0.916 39.363 38.487 -0.067 0.000 1.063 181 N HN 0.049 nan 8.380 nan 0.000 0.474 182 P HA -0.047 nan 4.420 nan 0.000 0.225 182 P C 0.018 177.185 177.300 -0.221 0.000 1.148 182 P CA 0.933 63.828 63.100 -0.342 0.000 0.779 182 P CB 0.255 31.639 31.700 -0.527 0.000 0.780 183 A N -1.159 121.526 122.820 -0.225 0.000 2.267 183 A HA 0.158 4.478 4.320 -0.000 0.000 0.213 183 A C 0.588 178.115 177.584 -0.094 0.000 1.192 183 A CA 0.178 52.132 52.037 -0.137 0.000 0.851 183 A CB -0.971 17.947 19.000 -0.137 0.000 0.881 183 A HN 0.137 nan 8.150 nan 0.000 0.494 184 N N -1.149 117.486 118.700 -0.108 0.000 2.610 184 N HA -0.138 4.602 4.740 -0.000 0.000 0.271 184 N C -0.244 175.218 175.510 -0.080 0.000 1.146 184 N CA 0.706 53.690 53.050 -0.110 0.000 0.711 184 N CB -1.394 37.026 38.487 -0.112 0.000 0.883 184 N HN 0.752 nan 8.380 nan 0.000 0.548 185 A N 1.835 124.637 122.820 -0.030 0.000 2.340 185 A HA 0.468 4.788 4.320 -0.000 0.000 0.268 185 A C 1.209 178.821 177.584 0.047 0.000 1.100 185 A CA -0.342 51.726 52.037 0.053 0.000 0.803 185 A CB 0.625 19.691 19.000 0.109 0.000 1.043 185 A HN 0.388 nan 8.150 nan 0.000 0.488 186 K N 0.373 120.815 120.400 0.069 0.000 2.314 186 K HA 0.067 4.387 4.320 -0.000 0.000 0.198 186 K C -0.761 175.684 176.600 -0.259 0.000 1.045 186 K CA 0.967 57.167 56.287 -0.145 0.000 0.988 186 K CB -0.081 32.239 32.500 -0.301 0.000 0.783 186 K HN 0.696 nan 8.250 nan 0.000 0.484 187 Y N 0.787 121.185 120.300 0.162 0.000 2.331 187 Y HA 0.449 4.999 4.550 -0.000 0.000 0.338 187 Y C 0.078 176.072 175.900 0.157 0.000 0.992 187 Y CA -1.182 57.005 58.100 0.144 0.000 1.121 187 Y CB 1.538 40.046 38.460 0.081 0.000 1.184 187 Y HN -0.117 nan 8.280 nan 0.000 0.469 188 Q N 2.521 122.450 119.800 0.214 0.000 2.309 188 Q HA 0.598 4.938 4.340 -0.000 0.000 0.273 188 Q C -2.482 173.573 176.000 0.092 0.000 1.040 188 Q CA -0.741 55.156 55.803 0.157 0.000 0.834 188 Q CB 2.004 30.834 28.738 0.153 0.000 1.345 188 Q HN 0.727 nan 8.270 nan 0.000 0.414 189 L N 3.700 124.985 121.223 0.103 0.000 2.322 189 L HA 0.752 5.092 4.340 -0.000 0.000 0.279 189 L C -1.203 175.709 176.870 0.070 0.000 1.036 189 L CA -0.267 54.625 54.840 0.088 0.000 0.807 189 L CB 1.599 43.713 42.059 0.092 0.000 1.226 189 L HN 0.960 nan 8.230 nan 0.000 0.433 190 M N 3.856 123.491 119.600 0.057 0.000 2.149 190 M HA 0.543 5.023 4.480 -0.000 0.000 0.273 190 M C -0.657 175.690 176.300 0.080 0.000 0.972 190 M CA -0.389 54.950 55.300 0.065 0.000 0.984 190 M CB 1.336 33.954 32.600 0.030 0.000 1.699 190 M HN 0.698 nan 8.290 nan 0.000 0.462 191 G N 3.613 112.460 108.800 0.078 0.000 2.338 191 G HA2 0.547 4.507 3.960 -0.000 0.000 0.298 191 G HA3 0.547 4.507 3.960 -0.000 0.000 0.298 191 G C -0.694 174.281 174.900 0.125 0.000 1.140 191 G CA -0.524 44.613 45.100 0.062 0.000 0.860 191 G HN 0.757 nan 8.290 nan 0.000 0.470 192 V N 1.214 121.240 119.914 0.187 0.000 2.483 192 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 192 V C 0.714 177.033 176.094 0.375 0.000 1.035 192 V CA -0.889 61.600 62.300 0.316 0.000 0.896 192 V CB 1.201 33.191 31.823 0.279 0.000 0.986 192 V HN 0.550 nan 8.190 nan 0.000 0.447 193 F N 2.667 122.735 119.950 0.197 0.000 2.269 193 F HA 0.047 4.574 4.527 -0.000 0.000 0.301 193 F C 1.626 177.564 175.800 0.230 0.000 1.082 193 F CA 1.375 59.494 58.000 0.198 0.000 1.360 193 F CB -0.241 38.822 39.000 0.107 0.000 1.041 193 F HN 0.826 nan 8.300 nan 0.000 0.512 194 S N -1.091 114.649 115.700 0.067 0.000 2.568 194 S HA 0.336 4.806 4.470 -0.000 0.000 0.293 194 S C 0.566 174.585 174.600 -0.968 0.000 1.089 194 S CA -0.919 56.986 58.200 -0.492 0.000 0.945 194 S CB 2.301 65.177 63.200 -0.539 0.000 1.077 194 S HN 0.153 nan 8.310 nan 0.000 0.485 195 K N 1.057 120.517 120.400 -1.566 0.000 2.283 195 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 195 K C 0.808 177.117 176.600 -0.484 0.000 1.048 195 K CA 1.553 57.180 56.287 -1.100 0.000 0.948 195 K CB -0.235 31.671 32.500 -0.990 0.000 0.742 195 K HN 0.718 nan 8.250 nan 0.000 0.458 196 D N 0.344 120.506 120.400 -0.397 0.000 2.075 196 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 196 D C 1.607 177.891 176.300 -0.027 0.000 0.985 196 D CA 1.324 55.214 54.000 -0.183 0.000 0.834 196 D CB -0.554 40.160 40.800 -0.142 0.000 0.987 196 D HN 0.496 nan 8.370 nan 0.000 0.452 197 H N 0.932 119.931 119.070 -0.117 0.000 2.472 197 H HA -0.130 4.426 4.556 -0.000 0.000 0.296 197 H C 2.437 177.745 175.328 -0.033 0.000 1.120 197 H CA -0.034 55.980 56.048 -0.056 0.000 1.250 197 H CB -0.034 29.717 29.762 -0.019 0.000 1.366 197 H HN 0.105 nan 8.280 nan 0.000 0.524 198 L N 0.477 121.745 121.223 0.076 0.000 2.043 198 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 198 L C 2.399 179.296 176.870 0.045 0.000 1.075 198 L CA 1.590 56.468 54.840 0.064 0.000 0.752 198 L CB -0.251 41.836 42.059 0.047 0.000 0.891 198 L HN 0.345 nan 8.230 nan 0.000 0.432 199 D N -0.461 119.952 120.400 0.022 0.000 2.084 199 D HA -0.186 4.453 4.640 -0.000 0.000 0.196 199 D C 2.007 178.315 176.300 0.013 0.000 0.985 199 D CA 1.021 55.027 54.000 0.011 0.000 0.826 199 D CB -0.024 40.773 40.800 -0.004 0.000 0.978 199 D HN 0.125 nan 8.370 nan 0.000 0.456 200 L N 0.658 121.888 121.223 0.013 0.000 1.943 200 L HA -0.118 4.222 4.340 -0.000 0.000 0.215 200 L C 2.373 179.238 176.870 -0.008 0.000 1.074 200 L CA 1.746 56.580 54.840 -0.011 0.000 0.759 200 L CB -1.067 40.960 42.059 -0.053 0.000 0.888 200 L HN 0.143 nan 8.230 nan 0.000 0.433 201 L N -0.249 120.968 121.223 -0.011 0.000 2.187 201 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 201 L C 2.662 179.544 176.870 0.021 0.000 1.100 201 L CA 1.343 56.183 54.840 0.000 0.000 0.765 201 L CB -0.871 41.196 42.059 0.014 0.000 0.904 201 L HN 0.609 nan 8.230 nan 0.000 0.437 202 S N -0.105 115.613 115.700 0.029 0.000 2.345 202 S HA -0.198 4.272 4.470 -0.000 0.000 0.220 202 S C 1.957 176.595 174.600 0.064 0.000 1.031 202 S CA 0.822 59.042 58.200 0.033 0.000 0.996 202 S CB -0.299 62.920 63.200 0.031 0.000 0.882 202 S HN 0.340 nan 8.310 nan 0.000 0.445 203 K N 1.302 121.734 120.400 0.053 0.000 2.103 203 K HA -0.016 4.304 4.320 -0.000 0.000 0.207 203 K C 2.556 179.237 176.600 0.134 0.000 1.048 203 K CA 1.543 57.879 56.287 0.082 0.000 0.930 203 K CB -0.360 32.165 32.500 0.041 0.000 0.716 203 K HN 0.399 nan 8.250 nan 0.000 0.444 204 S N 0.948 116.699 115.700 0.085 0.000 2.356 204 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 204 S C 2.179 176.854 174.600 0.124 0.000 1.032 204 S CA 1.281 59.532 58.200 0.085 0.000 1.005 204 S CB -0.278 62.948 63.200 0.044 0.000 0.867 204 S HN 0.449 nan 8.310 nan 0.000 0.449 205 A N 0.590 123.477 122.820 0.111 0.000 1.972 205 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 205 A C 1.910 179.623 177.584 0.215 0.000 1.169 205 A CA 1.485 53.599 52.037 0.127 0.000 0.635 205 A CB -0.987 17.961 19.000 -0.086 0.000 0.810 205 A HN 0.569 nan 8.150 nan 0.000 0.446 206 Y N 0.918 121.259 120.300 0.069 0.000 2.384 206 Y HA -0.172 4.378 4.550 -0.000 0.000 0.289 206 Y C 1.699 177.655 175.900 0.093 0.000 1.152 206 Y CA 2.028 60.174 58.100 0.076 0.000 1.258 206 Y CB -0.078 38.409 38.460 0.044 0.000 0.979 206 Y HN 0.507 nan 8.280 nan 0.000 0.549 207 E N -1.161 119.059 120.200 0.032 0.000 2.498 207 E HA 0.074 4.424 4.350 -0.000 0.000 0.203 207 E C 0.899 177.494 176.600 -0.008 0.000 1.013 207 E CA -0.134 56.232 56.400 -0.058 0.000 0.927 207 E CB 0.285 29.994 29.700 0.015 0.000 1.012 207 E HN 0.245 nan 8.360 nan 0.000 0.482 208 L N 1.017 122.297 121.223 0.096 0.000 2.629 208 L HA 0.099 4.439 4.340 -0.000 0.000 0.230 208 L C -0.215 176.599 176.870 -0.092 0.000 1.151 208 L CA 0.539 55.422 54.840 0.072 0.000 0.924 208 L CB -1.212 41.001 42.059 0.256 0.000 1.137 208 L HN 0.144 nan 8.230 nan 0.000 0.457 209 D N 0.206 120.569 120.400 -0.063 0.000 4.044 209 D HA -0.261 4.379 4.640 -0.000 0.000 0.242 209 D C -0.882 175.248 176.300 -0.282 0.000 1.076 209 D CA 0.554 54.461 54.000 -0.155 0.000 1.171 209 D CB -0.892 39.794 40.800 -0.189 0.000 0.866 209 D HN 0.026 nan 8.370 nan 0.000 0.413 210 F N 2.070 121.958 119.950 -0.103 0.000 2.563 210 F HA 0.460 4.987 4.527 -0.000 0.000 0.316 210 F C 1.417 177.122 175.800 -0.159 0.000 1.076 210 F CA -1.007 56.922 58.000 -0.120 0.000 0.921 210 F CB 1.518 40.471 39.000 -0.078 0.000 1.209 210 F HN -0.002 nan 8.300 nan 0.000 0.462 211 N N 0.989 119.637 118.700 -0.086 0.000 2.109 211 N HA -0.025 4.715 4.740 -0.000 0.000 0.188 211 N C -0.439 174.991 175.510 -0.133 0.000 1.034 211 N CA 1.073 53.998 53.050 -0.209 0.000 0.846 211 N CB 0.116 38.265 38.487 -0.563 0.000 1.010 211 N HN 0.472 nan 8.380 nan 0.000 0.425 212 K N -0.176 120.120 120.400 -0.174 0.000 2.587 212 K HA 0.378 4.698 4.320 -0.000 0.000 0.256 212 K C -2.093 174.501 176.600 -0.010 0.000 0.974 212 K CA -0.365 55.898 56.287 -0.040 0.000 0.855 212 K CB 1.108 33.612 32.500 0.007 0.000 1.292 212 K HN 0.020 nan 8.250 nan 0.000 0.444 213 I N 5.906 126.447 120.570 -0.048 0.000 2.533 213 I HA 0.484 4.654 4.170 -0.000 0.000 0.290 213 I C -1.498 174.595 176.117 -0.041 0.000 1.056 213 I CA -0.971 60.246 61.300 -0.138 0.000 1.057 213 I CB 1.251 38.896 38.000 -0.592 0.000 1.240 213 I HN 0.658 nan 8.210 nan 0.000 0.423 214 I N 8.045 128.634 120.570 0.032 0.000 2.355 214 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 214 I C -0.934 175.221 176.117 0.065 0.000 0.999 214 I CA -0.703 60.650 61.300 0.089 0.000 1.163 214 I CB 1.546 39.655 38.000 0.183 0.000 1.316 214 I HN 0.408 nan 8.210 nan 0.000 0.454 215 L N 7.807 129.065 121.223 0.059 0.000 2.334 215 L HA 0.603 4.943 4.340 -0.000 0.000 0.277 215 L C -0.046 176.889 176.870 0.107 0.000 1.075 215 L CA -0.444 54.439 54.840 0.071 0.000 0.804 215 L CB 1.533 43.630 42.059 0.062 0.000 1.174 215 L HN 0.402 nan 8.230 nan 0.000 0.438 216 V N 0.134 120.121 119.914 0.121 0.000 2.971 216 V HA 0.626 4.746 4.120 -0.000 0.000 0.309 216 V C -1.676 174.537 176.094 0.198 0.000 1.130 216 V CA -0.889 61.496 62.300 0.142 0.000 0.964 216 V CB 1.819 33.691 31.823 0.082 0.000 1.029 216 V HN 0.605 nan 8.190 nan 0.000 0.427 217 Y N 1.900 122.266 120.300 0.111 0.000 2.373 217 Y HA 0.863 5.413 4.550 -0.000 0.000 0.336 217 Y C 0.015 176.014 175.900 0.164 0.000 0.979 217 Y CA -0.138 58.027 58.100 0.108 0.000 1.080 217 Y CB 1.988 40.507 38.460 0.098 0.000 1.190 217 Y HN 1.214 nan 8.280 nan 0.000 0.446 218 G N 4.791 113.252 108.800 -0.564 0.000 2.495 218 G HA2 0.457 4.417 3.960 -0.000 0.000 0.318 218 G HA3 0.457 4.417 3.960 -0.000 0.000 0.318 218 G C -1.360 173.227 174.900 -0.520 0.000 1.257 218 G CA -0.965 43.911 45.100 -0.373 0.000 0.962 218 G HN 0.683 nan 8.290 nan 0.000 0.483 219 E N 1.954 122.018 120.200 -0.226 0.000 2.398 219 E HA 0.111 4.461 4.350 -0.000 0.000 0.263 219 E C -1.600 174.921 176.600 -0.132 0.000 1.046 219 E CA -1.389 54.933 56.400 -0.131 0.000 0.908 219 E CB 1.626 31.333 29.700 0.011 0.000 0.963 219 E HN 0.297 nan 8.360 nan 0.000 0.431 220 P HA 0.051 nan 4.420 nan 0.000 0.255 220 P C -0.163 177.113 177.300 -0.040 0.000 1.427 220 P CA 0.234 63.304 63.100 -0.050 0.000 0.863 220 P CB 0.066 31.744 31.700 -0.036 0.000 1.444 221 G N 0.829 109.524 108.800 -0.175 0.000 2.445 221 G HA2 0.093 4.053 3.960 -0.000 0.000 0.233 221 G HA3 0.093 4.053 3.960 -0.000 0.000 0.233 221 G C -0.644 174.175 174.900 -0.135 0.000 1.308 221 G CA -0.548 44.487 45.100 -0.107 0.000 1.179 221 G HN 0.375 nan 8.290 nan 0.000 0.637 222 I N -1.903 118.464 120.570 -0.339 0.000 2.894 222 I HA 0.629 4.799 4.170 -0.000 0.000 0.302 222 I C 0.039 175.984 176.117 -0.288 0.000 1.188 222 I CA -1.425 59.722 61.300 -0.255 0.000 1.014 222 I CB 2.282 40.185 38.000 -0.162 0.000 1.242 222 I HN 0.127 nan 8.210 nan 0.000 0.430 223 D N 2.147 122.290 120.400 -0.428 0.000 2.841 223 D HA 0.204 4.843 4.640 -0.000 0.000 0.244 223 D C -0.190 176.009 176.300 -0.169 0.000 1.228 223 D CA 0.367 54.154 54.000 -0.356 0.000 0.872 223 D CB 0.014 40.365 40.800 -0.748 0.000 1.082 223 D HN 0.703 nan 8.370 nan 0.000 0.457 224 E N -1.356 118.776 120.200 -0.113 0.000 2.454 224 E HA 0.357 4.707 4.350 -0.000 0.000 0.279 224 E C -1.131 175.459 176.600 -0.017 0.000 1.029 224 E CA -0.978 55.391 56.400 -0.053 0.000 0.831 224 E CB 1.992 31.674 29.700 -0.030 0.000 1.405 224 E HN -0.127 nan 8.360 nan 0.000 0.463 225 V N 1.650 121.565 119.914 0.001 0.000 2.529 225 V HA 0.077 4.197 4.120 -0.000 0.000 0.292 225 V C 0.346 176.497 176.094 0.095 0.000 1.028 225 V CA 0.112 62.430 62.300 0.029 0.000 1.074 225 V CB 1.156 32.988 31.823 0.015 0.000 0.958 225 V HN 0.610 nan 8.190 nan 0.000 0.481 226 S N 7.770 123.490 115.700 0.033 0.000 2.515 226 S HA 0.122 4.592 4.470 -0.000 0.000 0.285 226 S C -0.809 173.813 174.600 0.037 0.000 1.265 226 S CA -0.809 57.396 58.200 0.009 0.000 1.079 226 S CB 0.617 63.789 63.200 -0.047 0.000 0.877 226 S HN 0.746 nan 8.310 nan 0.000 0.493 227 P HA 0.098 nan 4.420 nan 0.000 0.251 227 P C 1.070 178.316 177.300 -0.090 0.000 1.223 227 P CA 0.348 63.408 63.100 -0.067 0.000 0.796 227 P CB -0.073 31.412 31.700 -0.358 0.000 1.068 228 I N -5.080 115.436 120.570 -0.090 0.000 4.032 228 I HA 0.472 4.642 4.170 -0.000 0.000 0.313 228 I C 0.903 176.989 176.117 -0.050 0.000 1.272 228 I CA 0.139 61.392 61.300 -0.078 0.000 1.307 228 I CB 0.423 38.367 38.000 -0.095 0.000 1.155 228 I HN -0.134 nan 8.210 nan 0.000 0.431 229 G N 1.074 109.847 108.800 -0.045 0.000 3.319 229 G HA2 0.245 4.205 3.960 -0.000 0.000 0.158 229 G HA3 0.245 4.205 3.960 -0.000 0.000 0.158 229 G C -1.242 173.616 174.900 -0.069 0.000 1.205 229 G CA -0.558 44.516 45.100 -0.044 0.000 1.252 229 G HN 0.105 nan 8.290 nan 0.000 0.668 230 N N 1.242 119.892 118.700 -0.084 0.000 2.520 230 N HA 0.428 5.168 4.740 -0.000 0.000 0.273 230 N C -0.881 174.492 175.510 -0.229 0.000 1.155 230 N CA 0.578 53.496 53.050 -0.219 0.000 0.967 230 N CB 1.368 39.684 38.487 -0.285 0.000 1.092 230 N HN 0.283 nan 8.380 nan 0.000 0.457 231 T N 2.420 116.757 114.554 -0.362 0.000 2.824 231 T HA 0.478 4.828 4.350 -0.000 0.000 0.282 231 T C -0.544 173.934 174.700 -0.369 0.000 0.993 231 T CA -0.420 61.552 62.100 -0.212 0.000 0.967 231 T CB 0.365 69.153 68.868 -0.133 0.000 0.960 231 T HN 0.157 nan 8.240 nan 0.000 0.441 232 F N 4.087 124.061 119.950 0.039 0.000 2.426 232 F HA 0.627 5.154 4.527 -0.000 0.000 0.348 232 F C 0.404 176.240 175.800 0.061 0.000 1.124 232 F CA -1.212 56.824 58.000 0.060 0.000 1.008 232 F CB 1.213 40.287 39.000 0.124 0.000 1.139 232 F HN 0.388 nan 8.300 nan 0.000 0.452 233 M N 2.062 121.753 119.600 0.152 0.000 2.591 233 M HA 0.691 5.171 4.480 -0.000 0.000 0.306 233 M C -1.511 174.862 176.300 0.122 0.000 1.190 233 M CA -0.895 54.479 55.300 0.124 0.000 0.889 233 M CB 2.680 35.320 32.600 0.067 0.000 1.728 233 M HN 0.197 nan 8.290 nan 0.000 0.458 234 K N 3.671 124.139 120.400 0.113 0.000 2.450 234 K HA 0.583 4.903 4.320 -0.000 0.000 0.257 234 K C -1.265 175.393 176.600 0.097 0.000 0.953 234 K CA -0.264 56.079 56.287 0.093 0.000 0.844 234 K CB 1.854 34.397 32.500 0.072 0.000 1.103 234 K HN 0.831 nan 8.250 nan 0.000 0.429 235 I N 3.438 124.076 120.570 0.113 0.000 2.297 235 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 235 I C -0.054 176.121 176.117 0.097 0.000 1.033 235 I CA -0.972 60.407 61.300 0.132 0.000 1.253 235 I CB 1.151 39.269 38.000 0.197 0.000 1.396 235 I HN -0.001 nan 8.210 nan 0.000 0.476 236 V N 6.121 126.081 119.914 0.077 0.000 2.435 236 V HA 0.552 4.672 4.120 -0.000 0.000 0.290 236 V C 0.196 176.362 176.094 0.119 0.000 1.030 236 V CA -0.158 62.203 62.300 0.102 0.000 0.881 236 V CB 1.577 33.447 31.823 0.079 0.000 0.983 236 V HN 0.943 nan 8.190 nan 0.000 0.445 237 S N 4.167 119.974 115.700 0.179 0.000 2.776 237 S HA 0.540 5.010 4.470 -0.000 0.000 0.292 237 S C 0.360 175.075 174.600 0.192 0.000 1.187 237 S CA -0.955 57.332 58.200 0.144 0.000 0.834 237 S CB 1.658 64.918 63.200 0.100 0.000 1.199 237 S HN 0.351 nan 8.310 nan 0.000 0.514 238 K N 1.026 121.490 120.400 0.107 0.000 2.280 238 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 238 K C 1.423 178.119 176.600 0.160 0.000 1.047 238 K CA 0.960 57.292 56.287 0.075 0.000 0.942 238 K CB -0.328 32.189 32.500 0.027 0.000 0.739 238 K HN 0.679 nan 8.250 nan 0.000 0.457 239 R N 0.053 120.656 120.500 0.172 0.000 2.552 239 R HA 0.271 4.611 4.340 -0.000 0.000 0.314 239 R C 0.301 176.697 176.300 0.160 0.000 1.041 239 R CA 0.365 56.563 56.100 0.162 0.000 1.076 239 R CB -0.228 30.127 30.300 0.092 0.000 1.290 239 R HN 0.072 nan 8.270 nan 0.000 0.563 240 G N 0.643 109.588 108.800 0.243 0.000 2.331 240 G HA2 0.057 4.017 3.960 -0.000 0.000 0.402 240 G HA3 0.057 4.017 3.960 -0.000 0.000 0.402 240 G C -1.503 173.372 174.900 -0.042 0.000 1.275 240 G CA -0.796 44.285 45.100 -0.032 0.000 1.003 240 G HN 0.110 nan 8.290 nan 0.000 0.500 241 I N 0.780 121.271 120.570 -0.132 0.000 2.418 241 I HA 0.487 4.657 4.170 -0.000 0.000 0.287 241 I C -0.110 175.999 176.117 -0.013 0.000 1.008 241 I CA -0.553 60.712 61.300 -0.057 0.000 1.104 241 I CB 2.029 39.963 38.000 -0.110 0.000 1.264 241 I HN 0.623 nan 8.210 nan 0.000 0.438 242 E N 5.315 125.538 120.200 0.037 0.000 2.171 242 E HA 0.385 4.735 4.350 -0.000 0.000 0.271 242 E C -1.061 175.580 176.600 0.068 0.000 0.916 242 E CA -0.701 55.732 56.400 0.054 0.000 0.774 242 E CB 1.560 31.311 29.700 0.085 0.000 1.128 242 E HN 0.458 nan 8.360 nan 0.000 0.403 243 E N 1.561 121.796 120.200 0.059 0.000 2.301 243 E HA 0.380 4.730 4.350 -0.000 0.000 0.275 243 E C -1.130 175.513 176.600 0.071 0.000 1.030 243 E CA -0.457 55.986 56.400 0.071 0.000 0.852 243 E CB 1.844 31.583 29.700 0.066 0.000 1.060 243 E HN 0.152 nan 8.360 nan 0.000 0.401 244 V N 2.884 122.840 119.914 0.069 0.000 2.610 244 V HA 0.198 4.318 4.120 -0.000 0.000 0.288 244 V C -0.373 175.691 176.094 -0.050 0.000 1.055 244 V CA -0.940 61.377 62.300 0.029 0.000 0.902 244 V CB 1.433 33.293 31.823 0.062 0.000 1.030 244 V HN 0.522 nan 8.190 nan 0.000 0.448 245 K N 3.503 123.846 120.400 -0.096 0.000 2.118 245 K HA 0.789 5.109 4.320 -0.000 0.000 0.264 245 K C -1.400 175.016 176.600 -0.307 0.000 1.000 245 K CA -0.473 55.656 56.287 -0.265 0.000 0.929 245 K CB 1.441 33.798 32.500 -0.238 0.000 1.021 245 K HN 0.451 nan 8.250 nan 0.000 0.463 246 L N 2.254 123.222 121.223 -0.425 0.000 2.518 246 L HA 0.391 4.731 4.340 -0.000 0.000 0.257 246 L C -1.690 174.968 176.870 -0.354 0.000 0.980 246 L CA -0.476 54.124 54.840 -0.400 0.000 0.837 246 L CB 2.182 43.922 42.059 -0.531 0.000 1.410 246 L HN 0.821 nan 8.230 nan 0.000 0.410 247 N N 0.843 119.369 118.700 -0.290 0.000 2.272 247 N HA 0.357 5.097 4.740 -0.000 0.000 0.305 247 N C 0.376 175.811 175.510 -0.125 0.000 1.103 247 N CA -0.354 52.583 53.050 -0.189 0.000 0.791 247 N CB 2.212 40.611 38.487 -0.147 0.000 1.356 247 N HN 0.453 nan 8.380 nan 0.000 0.486 248 V N 2.271 122.180 119.914 -0.008 0.000 2.660 248 V HA -0.210 3.910 4.120 -0.000 0.000 0.257 248 V C 1.764 177.928 176.094 0.117 0.000 1.088 248 V CA 2.862 65.252 62.300 0.151 0.000 1.106 248 V CB -1.076 30.792 31.823 0.075 0.000 0.686 248 V HN 0.968 nan 8.190 nan 0.000 0.481 249 T N -3.494 111.055 114.554 -0.009 0.000 2.942 249 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 249 T C 1.533 176.189 174.700 -0.073 0.000 1.062 249 T CA 1.073 63.153 62.100 -0.033 0.000 1.139 249 T CB -0.553 68.286 68.868 -0.048 0.000 0.883 249 T HN 0.506 nan 8.240 nan 0.000 0.468 250 D N 0.709 121.011 120.400 -0.164 0.000 2.393 250 D HA -0.040 4.600 4.640 -0.000 0.000 0.220 250 D C 0.915 177.039 176.300 -0.293 0.000 0.974 250 D CA 0.716 54.566 54.000 -0.249 0.000 0.931 250 D CB -0.326 40.259 40.800 -0.358 0.000 0.889 250 D HN 0.462 nan 8.370 nan 0.000 0.512 251 F N -0.230 119.648 119.950 -0.119 0.000 2.776 251 F HA 0.227 4.754 4.527 -0.000 0.000 0.300 251 F C 1.931 177.565 175.800 -0.277 0.000 1.116 251 F CA 0.383 58.275 58.000 -0.179 0.000 1.375 251 F CB 0.296 39.122 39.000 -0.290 0.000 1.109 251 F HN -0.003 nan 8.300 nan 0.000 0.585 252 G N 1.587 110.357 108.800 -0.050 0.000 2.142 252 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.225 252 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.225 252 G C 0.102 174.934 174.900 -0.114 0.000 1.015 252 G CA 0.238 45.295 45.100 -0.072 0.000 0.716 252 G HN 0.477 nan 8.290 nan 0.000 0.508 253 I N -2.585 117.915 120.570 -0.118 0.000 3.145 253 I HA 0.898 5.068 4.170 -0.000 0.000 0.313 253 I C 0.163 176.253 176.117 -0.045 0.000 1.122 253 I CA -0.832 60.406 61.300 -0.104 0.000 0.987 253 I CB 2.167 40.060 38.000 -0.179 0.000 1.236 253 I HN 0.325 nan 8.210 nan 0.000 0.453 254 S N 1.834 117.519 115.700 -0.024 0.000 2.554 254 S HA 0.602 5.072 4.470 -0.000 0.000 0.278 254 S C -2.570 172.026 174.600 -0.006 0.000 1.242 254 S CA -1.235 56.959 58.200 -0.011 0.000 1.051 254 S CB 0.586 63.785 63.200 -0.001 0.000 0.986 254 S HN 0.559 nan 8.310 nan 0.000 0.502 255 P HA 0.027 nan 4.420 nan 0.000 0.263 255 P C -0.676 176.607 177.300 -0.028 0.000 1.162 255 P CA 0.455 63.539 63.100 -0.026 0.000 0.758 255 P CB 0.118 31.797 31.700 -0.036 0.000 0.773 256 I N 5.685 126.226 120.570 -0.048 0.000 2.428 256 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 256 I C -1.733 174.292 176.117 -0.154 0.000 1.019 256 I CA -2.422 58.838 61.300 -0.066 0.000 1.351 256 I CB 1.044 39.005 38.000 -0.065 0.000 1.412 256 I HN 0.198 nan 8.210 nan 0.000 0.513 257 P HA 0.049 nan 4.420 nan 0.000 0.275 257 P C 0.738 177.893 177.300 -0.242 0.000 1.276 257 P CA -0.155 62.811 63.100 -0.224 0.000 0.782 257 P CB 1.155 32.695 31.700 -0.266 0.000 0.851 258 I N 4.454 124.901 120.570 -0.204 0.000 2.236 258 I HA -0.330 3.839 4.170 -0.000 0.000 0.249 258 I C 1.738 177.743 176.117 -0.187 0.000 1.102 258 I CA 1.866 63.036 61.300 -0.216 0.000 1.365 258 I CB -0.486 37.413 38.000 -0.169 0.000 1.051 258 I HN 0.265 nan 8.210 nan 0.000 0.420 259 E N 0.257 120.362 120.200 -0.158 0.000 2.114 259 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 259 E C 2.104 178.623 176.600 -0.134 0.000 1.008 259 E CA 1.651 57.974 56.400 -0.128 0.000 0.810 259 E CB -0.294 29.337 29.700 -0.115 0.000 0.739 259 E HN 0.357 nan 8.360 nan 0.000 0.456 260 K N 0.049 120.339 120.400 -0.183 0.000 2.217 260 K HA 0.048 4.368 4.320 -0.000 0.000 0.202 260 K C 1.524 178.060 176.600 -0.107 0.000 1.051 260 K CA 0.588 56.783 56.287 -0.153 0.000 0.952 260 K CB 0.104 32.449 32.500 -0.258 0.000 0.736 260 K HN 0.126 nan 8.250 nan 0.000 0.453 261 L N 0.428 121.553 121.223 -0.163 0.000 2.591 261 L HA 0.182 4.522 4.340 -0.000 0.000 0.228 261 L C 0.330 177.149 176.870 -0.085 0.000 1.133 261 L CA -0.107 54.638 54.840 -0.158 0.000 0.880 261 L CB -0.147 41.654 42.059 -0.430 0.000 1.033 261 L HN 0.040 nan 8.230 nan 0.000 0.450 262 I N 0.595 121.118 120.570 -0.079 0.000 2.532 262 I HA 0.210 4.380 4.170 -0.000 0.000 0.292 262 I C 0.111 176.214 176.117 -0.023 0.000 1.014 262 I CA -0.469 60.804 61.300 -0.044 0.000 1.340 262 I CB 1.431 39.401 38.000 -0.050 0.000 1.422 262 I HN -0.198 nan 8.210 nan 0.000 0.528 263 V N 2.033 121.941 119.914 -0.009 0.000 3.155 263 V HA 0.575 4.694 4.120 -0.000 0.000 0.313 263 V C -0.249 175.843 176.094 -0.004 0.000 1.162 263 V CA -0.717 61.579 62.300 -0.007 0.000 1.048 263 V CB 2.126 33.947 31.823 -0.003 0.000 1.092 263 V HN 0.754 nan 8.190 nan 0.000 0.447 264 N N 0.358 119.055 118.700 -0.005 0.000 2.118 264 N HA 0.254 4.994 4.740 -0.000 0.000 0.226 264 N C -0.013 175.497 175.510 -0.000 0.000 1.305 264 N CA 0.808 53.857 53.050 -0.002 0.000 0.890 264 N CB 1.186 39.670 38.487 -0.004 0.000 1.118 264 N HN 1.045 nan 8.380 nan 0.000 0.511 265 S N -1.760 113.938 115.700 -0.003 0.000 2.627 265 S HA 0.563 5.033 4.470 -0.000 0.000 0.268 265 S C 0.587 175.180 174.600 -0.012 0.000 1.130 265 S CA -0.211 57.987 58.200 -0.004 0.000 0.819 265 S CB 1.027 64.223 63.200 -0.005 0.000 1.100 265 S HN -0.039 nan 8.310 nan 0.000 0.465 266 A N 0.957 123.769 122.820 -0.013 0.000 1.883 266 A HA -0.083 4.236 4.320 -0.000 0.000 0.217 266 A C 1.942 179.505 177.584 -0.035 0.000 1.186 266 A CA 2.149 54.170 52.037 -0.026 0.000 0.624 266 A CB -1.300 17.684 19.000 -0.027 0.000 0.822 266 A HN 0.993 nan 8.150 nan 0.000 0.444 267 E N -0.580 119.604 120.200 -0.028 0.000 2.106 267 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 267 E C 1.629 178.208 176.600 -0.034 0.000 0.984 267 E CA 1.263 57.644 56.400 -0.031 0.000 0.806 267 E CB -0.156 29.530 29.700 -0.023 0.000 0.750 267 E HN 0.581 nan 8.360 nan 0.000 0.458 268 D N -0.464 119.919 120.400 -0.028 0.000 2.144 268 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 268 D C 1.953 178.232 176.300 -0.036 0.000 0.984 268 D CA 1.299 55.283 54.000 -0.027 0.000 0.834 268 D CB -0.225 40.564 40.800 -0.018 0.000 0.955 268 D HN 0.075 nan 8.370 nan 0.000 0.465 269 S N -1.019 114.657 115.700 -0.039 0.000 2.355 269 S HA -0.108 4.362 4.470 -0.000 0.000 0.222 269 S C 2.086 176.636 174.600 -0.084 0.000 1.031 269 S CA 1.456 59.626 58.200 -0.050 0.000 0.993 269 S CB -0.605 62.569 63.200 -0.044 0.000 0.859 269 S HN 0.374 nan 8.310 nan 0.000 0.453 270 A N 1.684 124.452 122.820 -0.087 0.000 1.873 270 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 270 A C 2.106 179.618 177.584 -0.121 0.000 1.193 270 A CA 1.879 53.849 52.037 -0.112 0.000 0.629 270 A CB -1.034 17.916 19.000 -0.084 0.000 0.826 270 A HN 0.619 nan 8.150 nan 0.000 0.447 271 I N -0.475 120.046 120.570 -0.083 0.000 2.091 271 I HA -0.329 3.840 4.170 -0.000 0.000 0.239 271 I C 2.517 178.581 176.117 -0.089 0.000 1.061 271 I CA 1.933 63.190 61.300 -0.072 0.000 1.317 271 I CB -0.372 37.600 38.000 -0.045 0.000 1.031 271 I HN 0.311 nan 8.210 nan 0.000 0.401 272 K N 0.489 120.842 120.400 -0.078 0.000 2.113 272 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 272 K C 2.063 178.583 176.600 -0.132 0.000 1.047 272 K CA 1.518 57.762 56.287 -0.072 0.000 0.928 272 K CB -0.246 32.230 32.500 -0.041 0.000 0.716 272 K HN 0.379 nan 8.250 nan 0.000 0.446 273 I N 0.300 120.743 120.570 -0.213 0.000 2.162 273 I HA -0.257 3.913 4.170 -0.000 0.000 0.238 273 I C 2.253 178.024 176.117 -0.577 0.000 1.076 273 I CA 0.937 61.985 61.300 -0.420 0.000 1.353 273 I CB -0.215 37.512 38.000 -0.455 0.000 1.063 273 I HN -0.100 nan 8.210 nan 0.000 0.408 274 V N 1.037 120.715 119.914 -0.393 0.000 2.392 274 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 274 V C 2.536 178.575 176.094 -0.092 0.000 1.059 274 V CA 1.834 63.996 62.300 -0.230 0.000 1.051 274 V CB -0.870 30.893 31.823 -0.100 0.000 0.658 274 V HN 0.378 nan 8.190 nan 0.000 0.455 275 R N 0.153 120.599 120.500 -0.089 0.000 2.081 275 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 275 R C 2.449 178.744 176.300 -0.007 0.000 1.131 275 R CA 1.486 57.567 56.100 -0.031 0.000 0.960 275 R CB -0.631 29.650 30.300 -0.030 0.000 0.856 275 R HN 0.540 nan 8.270 nan 0.000 0.436 276 A N 0.809 123.602 122.820 -0.046 0.000 1.933 276 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 276 A C 1.938 179.630 177.584 0.179 0.000 1.175 276 A CA 1.043 53.093 52.037 0.022 0.000 0.628 276 A CB -0.695 18.290 19.000 -0.025 0.000 0.814 276 A HN 0.293 nan 8.150 nan 0.000 0.444 277 F N -0.723 119.208 119.950 -0.030 0.000 2.502 277 F HA 0.005 4.532 4.527 -0.000 0.000 0.298 277 F C 1.695 177.477 175.800 -0.029 0.000 1.111 277 F CA 0.183 58.162 58.000 -0.036 0.000 1.445 277 F CB 0.023 38.997 39.000 -0.042 0.000 1.081 277 F HN 0.160 nan 8.300 nan 0.000 0.558 278 L N -0.936 120.383 121.223 0.160 0.000 2.513 278 L HA 0.242 4.582 4.340 -0.000 0.000 0.222 278 L C 1.691 178.590 176.870 0.049 0.000 1.096 278 L CA 0.703 55.591 54.840 0.080 0.000 0.857 278 L CB -0.114 41.977 42.059 0.053 0.000 1.026 278 L HN 0.255 nan 8.230 nan 0.000 0.469 279 G N 0.368 109.198 108.800 0.050 0.000 2.141 279 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.231 279 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.231 279 G C 0.781 175.685 174.900 0.006 0.000 0.984 279 G CA 0.132 45.246 45.100 0.023 0.000 0.660 279 G HN 0.330 nan 8.290 nan 0.000 0.525 280 K N -0.193 120.212 120.400 0.009 0.000 2.404 280 K HA 0.154 4.474 4.320 -0.000 0.000 0.194 280 K C 0.024 176.618 176.600 -0.011 0.000 1.023 280 K CA 0.399 56.685 56.287 -0.002 0.000 1.094 280 K CB 0.454 32.956 32.500 0.002 0.000 0.841 280 K HN 0.234 nan 8.250 nan 0.000 0.523 281 D N 1.080 121.473 120.400 -0.013 0.000 2.381 281 D HA -0.015 4.625 4.640 -0.000 0.000 0.245 281 D C 0.651 176.929 176.300 -0.037 0.000 1.297 281 D CA -0.077 53.912 54.000 -0.018 0.000 0.931 281 D CB 0.603 41.407 40.800 0.008 0.000 1.334 281 D HN 0.205 nan 8.370 nan 0.000 0.535 282 E N 1.816 121.941 120.200 -0.126 0.000 2.085 282 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 282 E C 0.810 177.352 176.600 -0.097 0.000 0.994 282 E CA 1.015 57.330 56.400 -0.143 0.000 0.801 282 E CB -0.263 29.294 29.700 -0.238 0.000 0.743 282 E HN 0.441 nan 8.360 nan 0.000 0.453 283 H N 0.733 119.818 119.070 0.026 0.000 2.289 283 H HA -0.098 4.457 4.556 -0.000 0.000 0.296 283 H C 2.477 177.837 175.328 0.053 0.000 1.091 283 H CA 1.763 57.821 56.048 0.017 0.000 1.274 283 H CB -0.502 29.250 29.762 -0.018 0.000 1.364 283 H HN 0.124 nan 8.280 nan 0.000 0.490 284 V N 1.228 121.247 119.914 0.176 0.000 2.343 284 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 284 V C 2.840 179.026 176.094 0.154 0.000 1.051 284 V CA 1.457 63.857 62.300 0.167 0.000 1.036 284 V CB -1.055 30.819 31.823 0.085 0.000 0.654 284 V HN 0.485 nan 8.190 nan 0.000 0.451 285 A N -0.264 122.615 122.820 0.098 0.000 1.908 285 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 285 A C 2.157 179.802 177.584 0.102 0.000 1.181 285 A CA 1.994 54.082 52.037 0.086 0.000 0.627 285 A CB -0.474 18.562 19.000 0.060 0.000 0.818 285 A HN 0.640 nan 8.150 nan 0.000 0.445 286 E N -1.540 118.746 120.200 0.145 0.000 2.150 286 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 286 E C 1.752 178.480 176.600 0.213 0.000 0.985 286 E CA 0.993 57.519 56.400 0.211 0.000 0.814 286 E CB -0.236 29.576 29.700 0.186 0.000 0.752 286 E HN 0.650 nan 8.360 nan 0.000 0.466 287 F N 1.595 121.551 119.950 0.010 0.000 2.113 287 F HA -0.119 4.408 4.527 -0.000 0.000 0.297 287 F C 1.921 177.695 175.800 -0.044 0.000 1.103 287 F CA 1.069 59.049 58.000 -0.033 0.000 1.248 287 F CB -0.320 38.664 39.000 -0.026 0.000 0.999 287 F HN -0.094 nan 8.300 nan 0.000 0.475 288 I N -0.002 120.545 120.570 -0.039 0.000 2.361 288 I HA -0.308 3.862 4.170 -0.000 0.000 0.251 288 I C 2.253 178.305 176.117 -0.108 0.000 1.133 288 I CA 1.321 62.540 61.300 -0.134 0.000 1.413 288 I CB -0.474 37.517 38.000 -0.015 0.000 1.073 288 I HN 0.103 nan 8.210 nan 0.000 0.424 289 K N 1.008 121.369 120.400 -0.065 0.000 2.116 289 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 289 K C 2.116 178.654 176.600 -0.105 0.000 1.052 289 K CA 1.296 57.506 56.287 -0.128 0.000 0.952 289 K CB -0.136 32.176 32.500 -0.313 0.000 0.729 289 K HN 0.416 nan 8.250 nan 0.000 0.446 290 I N -0.808 119.665 120.570 -0.162 0.000 2.493 290 I HA -0.188 3.982 4.170 -0.000 0.000 0.254 290 I C 1.663 177.564 176.117 -0.360 0.000 1.160 290 I CA 1.238 62.141 61.300 -0.663 0.000 1.445 290 I CB -0.302 37.061 38.000 -1.063 0.000 1.086 290 I HN 0.041 nan 8.210 nan 0.000 0.433 291 N N 1.504 120.078 118.700 -0.211 0.000 2.148 291 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 291 N C 1.879 177.367 175.510 -0.037 0.000 1.031 291 N CA 2.079 55.051 53.050 -0.130 0.000 0.848 291 N CB -0.391 37.956 38.487 -0.234 0.000 1.005 291 N HN 0.365 nan 8.380 nan 0.000 0.427 292 T N 1.694 116.213 114.554 -0.058 0.000 2.803 292 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 292 T C 1.961 176.687 174.700 0.043 0.000 1.052 292 T CA 1.261 63.348 62.100 -0.022 0.000 1.136 292 T CB -0.293 68.539 68.868 -0.060 0.000 0.864 292 T HN 0.323 nan 8.240 nan 0.000 0.467 293 A N 1.091 123.964 122.820 0.088 0.000 1.865 293 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 293 A C 2.599 180.418 177.584 0.393 0.000 1.191 293 A CA 1.765 53.958 52.037 0.260 0.000 0.623 293 A CB -1.115 18.135 19.000 0.417 0.000 0.826 293 A HN 0.373 nan 8.150 nan 0.000 0.444 294 V N -0.157 120.000 119.914 0.406 0.000 2.343 294 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 294 V C 3.045 179.374 176.094 0.391 0.000 1.051 294 V CA 1.948 64.542 62.300 0.491 0.000 1.036 294 V CB -1.360 30.645 31.823 0.304 0.000 0.654 294 V HN 0.643 nan 8.190 nan 0.000 0.451 295 A N -0.095 122.862 122.820 0.230 0.000 1.883 295 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 295 A C 2.127 179.799 177.584 0.146 0.000 1.186 295 A CA 1.747 53.883 52.037 0.166 0.000 0.624 295 A CB -0.608 18.446 19.000 0.091 0.000 0.822 295 A HN 0.390 nan 8.150 nan 0.000 0.444 296 L N -1.681 119.609 121.223 0.113 0.000 2.079 296 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 296 L C 2.279 179.216 176.870 0.111 0.000 1.081 296 L CA 1.759 56.621 54.840 0.037 0.000 0.752 296 L CB -1.489 40.557 42.059 -0.023 0.000 0.896 296 L HN 0.537 nan 8.230 nan 0.000 0.433 297 F N 0.311 120.307 119.950 0.077 0.000 2.171 297 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 297 F C 2.312 178.157 175.800 0.075 0.000 1.090 297 F CA 1.228 59.253 58.000 0.042 0.000 1.293 297 F CB -0.262 38.753 39.000 0.024 0.000 1.013 297 F HN 0.062 nan 8.300 nan 0.000 0.486 298 A N 0.185 123.104 122.820 0.164 0.000 1.972 298 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 298 A C 2.148 179.780 177.584 0.081 0.000 1.169 298 A CA 1.500 53.607 52.037 0.116 0.000 0.635 298 A CB -1.064 18.066 19.000 0.217 0.000 0.810 298 A HN 0.473 nan 8.150 nan 0.000 0.446 299 L N -0.828 120.412 121.223 0.029 0.000 2.599 299 L HA -0.005 4.334 4.340 -0.000 0.000 0.230 299 L C -0.130 176.688 176.870 -0.086 0.000 1.141 299 L CA 0.297 55.109 54.840 -0.047 0.000 0.877 299 L CB -0.332 41.664 42.059 -0.105 0.000 1.009 299 L HN 0.373 nan 8.230 nan 0.000 0.447 300 D N -0.329 119.983 120.400 -0.147 0.000 2.981 300 D HA -0.173 4.466 4.640 -0.000 0.000 0.223 300 D C 0.996 177.247 176.300 -0.082 0.000 1.151 300 D CA 0.377 54.270 54.000 -0.178 0.000 0.827 300 D CB -0.547 40.184 40.800 -0.114 0.000 1.101 300 D HN 0.288 nan 8.370 nan 0.000 0.426 301 R N -0.222 120.255 120.500 -0.038 0.000 2.276 301 R HA 0.137 4.477 4.340 -0.000 0.000 0.196 301 R C 1.112 177.488 176.300 0.127 0.000 0.961 301 R CA 0.564 56.695 56.100 0.051 0.000 1.024 301 R CB 0.281 30.602 30.300 0.035 0.000 0.940 301 R HN 0.409 nan 8.270 nan 0.000 0.480 302 V N -5.466 114.504 119.914 0.094 0.000 3.160 302 V HA 0.817 4.937 4.120 -0.000 0.000 0.310 302 V C 0.691 176.856 176.094 0.119 0.000 1.181 302 V CA -0.587 61.803 62.300 0.150 0.000 1.047 302 V CB 1.699 33.658 31.823 0.227 0.000 1.068 302 V HN -0.037 nan 8.190 nan 0.000 0.441 303 G N 0.119 108.997 108.800 0.130 0.000 2.784 303 G HA2 0.365 4.325 3.960 -0.000 0.000 0.208 303 G HA3 0.365 4.325 3.960 -0.000 0.000 0.208 303 G C 0.112 175.098 174.900 0.142 0.000 1.120 303 G CA 0.751 45.931 45.100 0.133 0.000 0.774 303 G HN 1.082 nan 8.290 nan 0.000 0.528 304 D N -1.436 118.977 120.400 0.022 0.000 2.570 304 D HA 0.225 4.865 4.640 -0.000 0.000 0.244 304 D C 0.018 176.161 176.300 -0.261 0.000 1.178 304 D CA -0.839 53.017 54.000 -0.241 0.000 0.881 304 D CB 0.631 41.369 40.800 -0.103 0.000 1.453 304 D HN -0.045 nan 8.370 nan 0.000 0.447 305 F N -0.026 119.856 119.950 -0.112 0.000 2.293 305 F HA -0.013 4.514 4.527 -0.000 0.000 0.300 305 F C 2.666 178.556 175.800 0.150 0.000 1.086 305 F CA 0.142 58.122 58.000 -0.033 0.000 1.375 305 F CB -0.121 38.660 39.000 -0.364 0.000 1.045 305 F HN 0.137 nan 8.300 nan 0.000 0.516 306 R N 1.133 121.752 120.500 0.199 0.000 2.075 306 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 306 R C 2.102 178.570 176.300 0.281 0.000 1.126 306 R CA 1.568 57.809 56.100 0.235 0.000 0.963 306 R CB -0.647 29.719 30.300 0.111 0.000 0.858 306 R HN 0.364 nan 8.270 nan 0.000 0.435 307 E N -1.041 119.280 120.200 0.202 0.000 2.058 307 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 307 E C 1.799 178.566 176.600 0.278 0.000 0.997 307 E CA 1.403 57.925 56.400 0.203 0.000 0.801 307 E CB -0.347 29.447 29.700 0.156 0.000 0.746 307 E HN 0.478 nan 8.360 nan 0.000 0.450 308 G N -0.056 108.927 108.800 0.305 0.000 2.440 308 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.218 308 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.218 308 G C 1.381 176.470 174.900 0.315 0.000 1.154 308 G CA 1.055 46.351 45.100 0.326 0.000 0.767 308 G HN 0.405 nan 8.290 nan 0.000 0.552 309 Y N 1.486 121.955 120.300 0.281 0.000 2.145 309 Y HA -0.102 4.448 4.550 -0.000 0.000 0.286 309 Y C 2.805 178.773 175.900 0.114 0.000 1.145 309 Y CA 2.215 60.425 58.100 0.184 0.000 1.148 309 Y CB -0.163 38.450 38.460 0.256 0.000 0.981 309 Y HN 0.380 nan 8.280 nan 0.000 0.507 310 E N -1.059 119.261 120.200 0.199 0.000 2.038 310 E HA -0.294 4.056 4.350 -0.000 0.000 0.195 310 E C 1.983 178.558 176.600 -0.043 0.000 1.000 310 E CA 1.535 57.957 56.400 0.038 0.000 0.803 310 E CB -0.619 29.159 29.700 0.129 0.000 0.750 310 E HN 0.508 nan 8.360 nan 0.000 0.448 311 Y N 1.299 121.605 120.300 0.009 0.000 2.114 311 Y HA -0.266 4.284 4.550 -0.000 0.000 0.282 311 Y C 2.257 178.141 175.900 -0.027 0.000 1.165 311 Y CA 1.196 59.349 58.100 0.089 0.000 1.148 311 Y CB -0.844 37.677 38.460 0.101 0.000 0.972 311 Y HN 0.014 nan 8.280 nan 0.000 0.504 312 A N -0.332 122.542 122.820 0.090 0.000 1.978 312 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 312 A C 2.187 179.675 177.584 -0.159 0.000 1.170 312 A CA 1.938 53.924 52.037 -0.085 0.000 0.636 312 A CB -0.925 17.966 19.000 -0.183 0.000 0.810 312 A HN 0.546 nan 8.150 nan 0.000 0.448 313 D N -1.006 119.215 120.400 -0.297 0.000 2.117 313 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 313 D C 1.696 177.878 176.300 -0.197 0.000 0.987 313 D CA 1.282 55.087 54.000 -0.326 0.000 0.829 313 D CB -0.281 40.265 40.800 -0.424 0.000 0.961 313 D HN 0.606 nan 8.370 nan 0.000 0.460 314 H N 0.270 119.334 119.070 -0.010 0.000 2.353 314 H HA -0.043 4.513 4.556 -0.000 0.000 0.300 314 H C 2.492 177.821 175.328 0.002 0.000 1.090 314 H CA 0.589 56.638 56.048 0.001 0.000 1.327 314 H CB -0.324 29.442 29.762 0.008 0.000 1.383 314 H HN 0.236 nan 8.280 nan 0.000 0.508 315 L N 0.165 121.477 121.223 0.148 0.000 2.017 315 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 315 L C 2.710 179.524 176.870 -0.094 0.000 1.073 315 L CA 0.887 55.748 54.840 0.036 0.000 0.745 315 L CB -0.437 41.624 42.059 0.004 0.000 0.894 315 L HN 0.147 nan 8.230 nan 0.000 0.432 316 I N 0.240 120.738 120.570 -0.119 0.000 2.315 316 I HA -0.337 3.833 4.170 -0.000 0.000 0.251 316 I C 2.296 178.285 176.117 -0.213 0.000 1.125 316 I CA 1.504 62.687 61.300 -0.196 0.000 1.392 316 I CB -0.016 37.931 38.000 -0.088 0.000 1.065 316 I HN 0.348 nan 8.210 nan 0.000 0.424 317 E N 0.272 120.405 120.200 -0.110 0.000 2.265 317 E HA -0.231 4.118 4.350 -0.000 0.000 0.196 317 E C 1.490 178.026 176.600 -0.106 0.000 0.996 317 E CA 0.915 57.268 56.400 -0.078 0.000 0.832 317 E CB 0.014 29.701 29.700 -0.022 0.000 0.756 317 E HN 0.560 nan 8.360 nan 0.000 0.491 318 K N -0.210 120.106 120.400 -0.139 0.000 2.358 318 K HA 0.201 4.520 4.320 -0.000 0.000 0.200 318 K C 1.751 178.213 176.600 -0.229 0.000 1.030 318 K CA -0.062 56.144 56.287 -0.136 0.000 1.097 318 K CB 0.811 33.260 32.500 -0.084 0.000 0.862 318 K HN -0.117 nan 8.250 nan 0.000 0.534 319 S N 1.650 117.103 115.700 -0.412 0.000 2.368 319 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 319 S C 1.732 175.977 174.600 -0.591 0.000 1.029 319 S CA 0.909 58.697 58.200 -0.687 0.000 0.988 319 S CB -0.130 62.247 63.200 -1.372 0.000 0.838 319 S HN 0.203 nan 8.310 nan 0.000 0.462 320 L N 2.536 123.499 121.223 -0.433 0.000 2.079 320 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 320 L C 1.621 178.459 176.870 -0.052 0.000 1.081 320 L CA 1.837 56.644 54.840 -0.055 0.000 0.752 320 L CB -0.887 41.211 42.059 0.066 0.000 0.896 320 L HN 0.157 nan 8.230 nan 0.000 0.433 321 D N -0.530 119.817 120.400 -0.088 0.000 2.097 321 D HA -0.209 4.431 4.640 -0.000 0.000 0.195 321 D C 2.061 178.322 176.300 -0.064 0.000 0.989 321 D CA 1.183 55.149 54.000 -0.057 0.000 0.827 321 D CB 0.086 40.852 40.800 -0.056 0.000 0.966 321 D HN 0.183 nan 8.370 nan 0.000 0.456 322 K N 1.321 121.658 120.400 -0.105 0.000 2.032 322 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 322 K C 2.076 178.618 176.600 -0.097 0.000 1.048 322 K CA 0.654 56.880 56.287 -0.102 0.000 0.927 322 K CB -0.824 31.590 32.500 -0.142 0.000 0.712 322 K HN 0.068 nan 8.250 nan 0.000 0.441 323 L N 1.473 122.637 121.223 -0.099 0.000 2.012 323 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 323 L C 1.994 178.850 176.870 -0.023 0.000 1.073 323 L CA 1.997 56.800 54.840 -0.061 0.000 0.748 323 L CB -1.150 40.945 42.059 0.059 0.000 0.891 323 L HN 0.382 nan 8.230 nan 0.000 0.431 324 N N 0.288 118.984 118.700 -0.007 0.000 2.069 324 N HA -0.283 4.457 4.740 -0.000 0.000 0.191 324 N C 1.827 177.341 175.510 0.007 0.000 1.031 324 N CA 1.913 54.967 53.050 0.005 0.000 0.852 324 N CB -0.094 38.395 38.487 0.003 0.000 1.018 324 N HN 0.781 nan 8.380 nan 0.000 0.423 325 E N 0.251 120.450 120.200 -0.002 0.000 2.106 325 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 325 E C 2.228 178.849 176.600 0.034 0.000 0.984 325 E CA 0.978 57.385 56.400 0.012 0.000 0.806 325 E CB -0.402 29.302 29.700 0.006 0.000 0.750 325 E HN 0.409 nan 8.360 nan 0.000 0.458 326 I N 1.000 121.588 120.570 0.030 0.000 2.142 326 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 326 I C 2.577 178.787 176.117 0.154 0.000 1.078 326 I CA 1.237 62.594 61.300 0.095 0.000 1.343 326 I CB -0.231 37.754 38.000 -0.025 0.000 1.046 326 I HN 0.173 nan 8.210 nan 0.000 0.405 327 I N 0.604 121.246 120.570 0.121 0.000 2.286 327 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 327 I C 2.727 178.866 176.117 0.037 0.000 1.115 327 I CA 1.682 63.050 61.300 0.114 0.000 1.392 327 I CB -0.393 37.658 38.000 0.086 0.000 1.065 327 I HN 0.335 nan 8.210 nan 0.000 0.418 328 S N 0.430 116.149 115.700 0.030 0.000 2.423 328 S HA -0.175 4.295 4.470 -0.000 0.000 0.231 328 S C 1.896 176.501 174.600 0.008 0.000 1.014 328 S CA 0.904 59.112 58.200 0.013 0.000 0.965 328 S CB -0.394 62.814 63.200 0.013 0.000 0.785 328 S HN 0.434 nan 8.310 nan 0.000 0.495 329 M N 1.171 120.785 119.600 0.023 0.000 2.495 329 M HA 0.301 4.781 4.480 -0.000 0.000 0.237 329 M C -0.017 176.280 176.300 -0.004 0.000 1.131 329 M CA 0.104 55.417 55.300 0.021 0.000 1.032 329 M CB 0.100 32.728 32.600 0.048 0.000 1.513 329 M HN 0.397 nan 8.290 nan 0.000 0.488 330 N N 0.408 119.077 118.700 -0.050 0.000 3.211 330 N HA 0.359 5.099 4.740 -0.000 0.000 0.183 330 N C -0.883 174.463 175.510 -0.274 0.000 1.447 330 N CA 0.398 53.348 53.050 -0.167 0.000 0.840 330 N CB 0.369 38.723 38.487 -0.221 0.000 1.611 330 N HN 0.279 nan 8.380 nan 0.000 0.610 331 G N 0.567 109.277 108.800 -0.150 0.000 2.352 331 G HA2 0.141 4.101 3.960 -0.000 0.000 0.283 331 G HA3 0.141 4.101 3.960 -0.000 0.000 0.283 331 G C -2.138 172.731 174.900 -0.051 0.000 1.308 331 G CA -0.803 44.225 45.100 -0.121 0.000 0.892 331 G HN 0.248 nan 8.290 nan 0.000 0.504 332 D N 0.197 120.579 120.400 -0.029 0.000 2.443 332 D HA 0.480 5.120 4.640 -0.000 0.000 0.221 332 D C 1.707 178.005 176.300 -0.002 0.000 1.097 332 D CA -0.174 53.818 54.000 -0.014 0.000 0.865 332 D CB 1.258 42.051 40.800 -0.011 0.000 1.034 332 D HN 0.312 nan 8.370 nan 0.000 0.511 333 V N 3.120 123.034 119.914 -0.000 0.000 2.392 333 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 333 V C 2.570 178.667 176.094 0.004 0.000 1.059 333 V CA 2.302 64.605 62.300 0.005 0.000 1.051 333 V CB -1.342 30.484 31.823 0.005 0.000 0.658 333 V HN 0.756 nan 8.190 nan 0.000 0.455 334 T N -0.885 113.669 114.554 0.001 0.000 2.684 334 T HA -0.322 4.028 4.350 -0.000 0.000 0.267 334 T C 1.866 176.566 174.700 0.000 0.000 1.036 334 T CA 1.834 63.934 62.100 0.000 0.000 1.148 334 T CB -0.411 68.456 68.868 -0.001 0.000 0.863 334 T HN 0.458 nan 8.240 nan 0.000 0.436 335 K N 0.379 120.779 120.400 -0.001 0.000 2.152 335 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 335 K C 2.211 178.809 176.600 -0.002 0.000 1.048 335 K CA 1.222 57.508 56.287 -0.002 0.000 0.933 335 K CB -0.369 32.130 32.500 -0.002 0.000 0.721 335 K HN 0.330 nan 8.250 nan 0.000 0.447 336 L N 1.101 122.325 121.223 0.003 0.000 2.056 336 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 336 L C 1.734 178.606 176.870 0.003 0.000 1.078 336 L CA 1.804 56.647 54.840 0.004 0.000 0.749 336 L CB -0.398 41.669 42.059 0.013 0.000 0.901 336 L HN -0.053 nan 8.230 nan 0.000 0.433 337 K N -0.178 120.224 120.400 0.004 0.000 2.026 337 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 337 K C 2.169 178.769 176.600 0.000 0.000 1.048 337 K CA 1.977 58.266 56.287 0.003 0.000 0.929 337 K CB -1.171 31.331 32.500 0.003 0.000 0.713 337 K HN 0.662 nan 8.250 nan 0.000 0.439 338 T N -0.333 114.219 114.554 -0.002 0.000 2.759 338 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 338 T C 1.757 176.453 174.700 -0.007 0.000 1.042 338 T CA 1.173 63.271 62.100 -0.004 0.000 1.140 338 T CB -0.284 68.582 68.868 -0.004 0.000 0.864 338 T HN -0.038 nan 8.240 nan 0.000 0.455 339 I N 1.253 121.818 120.570 -0.009 0.000 2.394 339 I HA -0.026 4.144 4.170 -0.000 0.000 0.251 339 I C 2.618 178.727 176.117 -0.014 0.000 1.136 339 I CA 0.580 61.870 61.300 -0.016 0.000 1.425 339 I CB -1.087 36.899 38.000 -0.023 0.000 1.079 339 I HN 0.220 nan 8.210 nan 0.000 0.425 340 V N 0.466 120.377 119.914 -0.005 0.000 2.548 340 V HA -0.154 3.966 4.120 -0.000 0.000 0.249 340 V C 2.528 178.622 176.094 -0.000 0.000 1.055 340 V CA 0.953 63.254 62.300 0.001 0.000 1.065 340 V CB -0.407 31.422 31.823 0.009 0.000 0.681 340 V HN 0.189 nan 8.190 nan 0.000 0.462 341 V N -0.473 119.440 119.914 -0.002 0.000 2.719 341 V HA -0.120 4.000 4.120 -0.000 0.000 0.252 341 V C 2.308 178.399 176.094 -0.004 0.000 1.065 341 V CA 1.429 63.727 62.300 -0.002 0.000 1.086 341 V CB -0.603 31.219 31.823 -0.002 0.000 0.700 341 V HN 0.510 nan 8.190 nan 0.000 0.467 342 K N 0.183 120.578 120.400 -0.008 0.000 2.186 342 K HA 0.001 4.321 4.320 -0.000 0.000 0.202 342 K C 2.203 178.796 176.600 -0.012 0.000 1.052 342 K CA 1.146 57.427 56.287 -0.010 0.000 0.965 342 K CB -0.139 32.353 32.500 -0.014 0.000 0.746 342 K HN 0.357 nan 8.250 nan 0.000 0.457 343 S N 0.603 116.295 115.700 -0.014 0.000 2.547 343 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 343 S C 0.959 175.555 174.600 -0.008 0.000 0.980 343 S CA 0.847 59.037 58.200 -0.016 0.000 0.941 343 S CB -0.027 63.162 63.200 -0.018 0.000 0.763 343 S HN 0.403 nan 8.310 nan 0.000 0.532 344 S N -1.468 114.229 115.700 -0.005 0.000 4.167 344 S HA -0.012 4.458 4.470 -0.000 0.000 0.227 344 S C 0.156 174.756 174.600 0.000 0.000 1.863 344 S CA 0.628 58.827 58.200 -0.002 0.000 4.242 344 S CB -1.295 61.905 63.200 -0.001 0.000 0.205 344 S HN 0.970 nan 8.310 nan 0.000 0.455 345 G N 0.000 108.802 108.800 0.003 0.000 5.446 345 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 345 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 345 G CA 0.000 45.103 45.100 0.005 0.000 0.502 345 G HN 0.000 nan 8.290 nan 0.000 0.925