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 1zxy_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNINEILKKL INKSDLEINE AEELAKAIIR GEVPEILVSA ILVALRMKGE DATA SEQUENCE SKNEIVGFAR AMRELAIKID VPNAIDTAGT GGDGLGTVNV 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 VKSS 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 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 N N 1.937 120.640 118.700 0.006 0.000 2.372 2 N HA -0.120 4.620 4.740 -0.000 0.000 0.282 2 N C 0.349 175.867 175.510 0.013 0.000 1.425 2 N CA 0.566 53.621 53.050 0.008 0.000 0.663 2 N CB -0.248 38.243 38.487 0.008 0.000 0.903 2 N HN 0.544 nan 8.380 nan 0.000 0.495 3 I N 2.524 123.103 120.570 0.015 0.000 2.145 3 I HA -0.332 3.838 4.170 -0.000 0.000 0.244 3 I C 2.179 178.310 176.117 0.023 0.000 1.075 3 I CA 1.539 62.852 61.300 0.022 0.000 1.332 3 I CB -0.916 37.097 38.000 0.023 0.000 1.033 3 I HN 0.566 nan 8.210 nan 0.000 0.410 4 N N 0.857 119.568 118.700 0.018 0.000 2.084 4 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 4 N C 1.750 177.269 175.510 0.016 0.000 1.030 4 N CA 1.244 54.305 53.050 0.017 0.000 0.849 4 N CB -0.340 38.155 38.487 0.013 0.000 1.012 4 N HN 0.516 nan 8.380 nan 0.000 0.423 5 E N 0.776 120.984 120.200 0.014 0.000 2.097 5 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 5 E C 2.053 178.663 176.600 0.017 0.000 1.000 5 E CA 0.753 57.161 56.400 0.013 0.000 0.804 5 E CB -0.088 29.619 29.700 0.012 0.000 0.740 5 E HN 0.363 nan 8.360 nan 0.000 0.454 6 I N 0.466 121.049 120.570 0.022 0.000 2.286 6 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 6 I C 2.403 178.538 176.117 0.030 0.000 1.104 6 I CA 0.323 61.640 61.300 0.029 0.000 1.397 6 I CB -0.074 37.948 38.000 0.037 0.000 1.072 6 I HN 0.155 nan 8.210 nan 0.000 0.417 7 L N 1.135 122.376 121.223 0.029 0.000 2.046 7 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 7 L C 2.342 179.224 176.870 0.020 0.000 1.077 7 L CA 1.913 56.770 54.840 0.028 0.000 0.747 7 L CB -0.699 41.376 42.059 0.027 0.000 0.896 7 L HN 0.075 nan 8.230 nan 0.000 0.432 8 K N -0.355 120.055 120.400 0.017 0.000 2.097 8 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 8 K C 2.197 178.803 176.600 0.011 0.000 1.049 8 K CA 1.603 57.898 56.287 0.013 0.000 0.933 8 K CB -0.197 32.310 32.500 0.011 0.000 0.717 8 K HN 0.358 nan 8.250 nan 0.000 0.442 9 K N 1.402 121.810 120.400 0.013 0.000 2.026 9 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 9 K C 2.107 178.713 176.600 0.010 0.000 1.048 9 K CA 1.061 57.355 56.287 0.012 0.000 0.929 9 K CB -0.035 32.474 32.500 0.015 0.000 0.713 9 K HN 0.027 nan 8.250 nan 0.000 0.439 10 L N 0.908 122.139 121.223 0.013 0.000 2.056 10 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 10 L C 2.381 179.254 176.870 0.004 0.000 1.078 10 L CA 0.498 55.343 54.840 0.008 0.000 0.749 10 L CB -0.420 41.647 42.059 0.012 0.000 0.901 10 L HN 0.216 nan 8.230 nan 0.000 0.433 11 I N 0.403 120.977 120.570 0.008 0.000 2.315 11 I HA -0.285 3.885 4.170 -0.000 0.000 0.251 11 I C 1.599 177.717 176.117 0.003 0.000 1.125 11 I CA 1.568 62.872 61.300 0.006 0.000 1.392 11 I CB -0.921 37.083 38.000 0.008 0.000 1.065 11 I HN 0.431 nan 8.210 nan 0.000 0.424 12 N N 1.504 120.206 118.700 0.003 0.000 2.313 12 N HA -0.010 4.729 4.740 -0.000 0.000 0.207 12 N C -0.125 175.383 175.510 -0.002 0.000 1.141 12 N CA 0.008 53.058 53.050 0.000 0.000 0.830 12 N CB 0.218 38.706 38.487 0.001 0.000 1.008 12 N HN 0.335 nan 8.380 nan 0.000 0.481 13 K N 0.240 120.638 120.400 -0.004 0.000 3.148 13 K HA -0.121 4.199 4.320 -0.000 0.000 0.267 13 K C -0.810 175.785 176.600 -0.008 0.000 0.996 13 K CA 0.281 56.563 56.287 -0.008 0.000 0.737 13 K CB -1.738 30.755 32.500 -0.011 0.000 1.308 13 K HN 0.040 nan 8.250 nan 0.000 0.470 14 S N 1.201 116.898 115.700 -0.004 0.000 2.451 14 S HA 0.225 4.695 4.470 -0.000 0.000 0.301 14 S C -0.128 174.472 174.600 -0.001 0.000 1.116 14 S CA -1.012 57.186 58.200 -0.003 0.000 1.093 14 S CB 1.285 64.486 63.200 0.001 0.000 1.017 14 S HN 0.109 nan 8.310 nan 0.000 0.482 15 D N 2.163 122.561 120.400 -0.003 0.000 2.399 15 D HA 0.201 4.841 4.640 -0.000 0.000 0.241 15 D C 0.188 176.494 176.300 0.010 0.000 1.133 15 D CA 0.131 54.130 54.000 -0.001 0.000 0.890 15 D CB 0.476 41.273 40.800 -0.005 0.000 1.201 15 D HN 0.326 nan 8.370 nan 0.000 0.432 16 L N 1.437 122.672 121.223 0.020 0.000 2.379 16 L HA 0.224 4.564 4.340 -0.000 0.000 0.269 16 L C 1.018 177.908 176.870 0.034 0.000 1.084 16 L CA -0.841 54.019 54.840 0.034 0.000 0.802 16 L CB 0.674 42.769 42.059 0.059 0.000 1.175 16 L HN 0.142 nan 8.230 nan 0.000 0.448 17 E N 0.960 121.179 120.200 0.031 0.000 2.349 17 E HA 0.172 4.522 4.350 -0.000 0.000 0.265 17 E C 1.160 177.783 176.600 0.038 0.000 1.064 17 E CA -0.162 56.255 56.400 0.029 0.000 0.886 17 E CB 1.455 31.168 29.700 0.021 0.000 1.036 17 E HN 0.445 nan 8.360 nan 0.000 0.413 18 I N 1.738 122.331 120.570 0.037 0.000 2.091 18 I HA -0.439 3.731 4.170 -0.000 0.000 0.240 18 I C 1.468 177.606 176.117 0.034 0.000 1.046 18 I CA 1.688 63.015 61.300 0.044 0.000 1.306 18 I CB -0.328 37.694 38.000 0.037 0.000 1.018 18 I HN 0.458 nan 8.210 nan 0.000 0.404 19 N N 0.406 119.117 118.700 0.020 0.000 2.223 19 N HA -0.172 4.568 4.740 -0.000 0.000 0.185 19 N C 1.677 177.189 175.510 0.003 0.000 1.016 19 N CA 1.075 54.129 53.050 0.006 0.000 0.863 19 N CB -0.140 38.349 38.487 0.003 0.000 0.983 19 N HN 0.412 nan 8.380 nan 0.000 0.429 20 E N 0.415 120.624 120.200 0.016 0.000 2.031 20 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 20 E C 2.040 178.654 176.600 0.023 0.000 0.994 20 E CA 1.197 57.608 56.400 0.019 0.000 0.800 20 E CB -0.165 29.553 29.700 0.030 0.000 0.752 20 E HN 0.424 nan 8.360 nan 0.000 0.447 21 A N 1.361 124.217 122.820 0.059 0.000 1.877 21 A HA -0.284 4.036 4.320 -0.000 0.000 0.216 21 A C 2.082 179.629 177.584 -0.062 0.000 1.186 21 A CA 1.860 53.968 52.037 0.118 0.000 0.620 21 A CB -0.584 18.557 19.000 0.236 0.000 0.822 21 A HN 0.295 nan 8.150 nan 0.000 0.443 22 E N -0.417 119.755 120.200 -0.046 0.000 2.038 22 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 22 E C 1.854 178.365 176.600 -0.149 0.000 1.000 22 E CA 1.484 57.817 56.400 -0.111 0.000 0.803 22 E CB -0.113 29.559 29.700 -0.045 0.000 0.750 22 E HN 0.516 nan 8.360 nan 0.000 0.448 23 E N 0.403 120.550 120.200 -0.088 0.000 2.153 23 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 23 E C 2.126 178.666 176.600 -0.100 0.000 0.988 23 E CA 0.614 56.968 56.400 -0.076 0.000 0.811 23 E CB -0.291 29.385 29.700 -0.040 0.000 0.746 23 E HN 0.311 nan 8.360 nan 0.000 0.466 24 L N 0.547 121.698 121.223 -0.121 0.000 2.109 24 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 24 L C 2.126 178.845 176.870 -0.252 0.000 1.086 24 L CA 1.900 56.671 54.840 -0.115 0.000 0.760 24 L CB -0.593 41.453 42.059 -0.022 0.000 0.910 24 L HN 0.010 nan 8.230 nan 0.000 0.437 25 A N -0.422 122.055 122.820 -0.573 0.000 1.898 25 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 25 A C 2.309 179.726 177.584 -0.279 0.000 1.181 25 A CA 1.723 53.302 52.037 -0.763 0.000 0.620 25 A CB -0.468 17.780 19.000 -1.252 0.000 0.819 25 A HN 0.498 nan 8.150 nan 0.000 0.442 26 K N -0.170 120.108 120.400 -0.204 0.000 2.057 26 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 26 K C 2.336 178.895 176.600 -0.068 0.000 1.049 26 K CA 1.108 57.334 56.287 -0.103 0.000 0.931 26 K CB -0.347 32.104 32.500 -0.081 0.000 0.714 26 K HN 0.439 nan 8.250 nan 0.000 0.440 27 A N 1.767 124.547 122.820 -0.067 0.000 1.865 27 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 27 A C 2.153 179.728 177.584 -0.015 0.000 1.191 27 A CA 1.437 53.454 52.037 -0.033 0.000 0.623 27 A CB -0.673 18.313 19.000 -0.024 0.000 0.826 27 A HN 0.166 nan 8.150 nan 0.000 0.444 28 I N -0.280 120.287 120.570 -0.004 0.000 2.113 28 I HA -0.271 3.899 4.170 -0.000 0.000 0.238 28 I C 2.313 178.442 176.117 0.019 0.000 1.070 28 I CA 1.655 62.980 61.300 0.043 0.000 1.332 28 I CB -0.495 37.587 38.000 0.137 0.000 1.044 28 I HN 0.288 nan 8.210 nan 0.000 0.402 29 I N 0.341 120.917 120.570 0.009 0.000 2.423 29 I HA -0.254 3.916 4.170 -0.000 0.000 0.254 29 I C 2.425 178.525 176.117 -0.030 0.000 1.151 29 I CA 1.229 62.516 61.300 -0.022 0.000 1.421 29 I CB -0.448 37.544 38.000 -0.012 0.000 1.079 29 I HN 0.196 nan 8.210 nan 0.000 0.431 30 R N 0.745 121.230 120.500 -0.025 0.000 2.299 30 R HA 0.069 4.409 4.340 -0.000 0.000 0.197 30 R C 1.460 177.748 176.300 -0.020 0.000 0.971 30 R CA 0.722 56.807 56.100 -0.024 0.000 1.030 30 R CB 0.084 30.369 30.300 -0.024 0.000 0.932 30 R HN 0.513 nan 8.270 nan 0.000 0.477 31 G N 2.163 110.954 108.800 -0.016 0.000 2.148 31 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 31 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 31 G C 0.264 175.161 174.900 -0.005 0.000 0.981 31 G CA 0.530 45.623 45.100 -0.011 0.000 0.670 31 G HN 0.600 nan 8.290 nan 0.000 0.528 32 E N -0.467 119.730 120.200 -0.004 0.000 2.335 32 E HA 0.427 4.777 4.350 -0.000 0.000 0.191 32 E C 0.118 176.721 176.600 0.005 0.000 1.077 32 E CA -0.145 56.254 56.400 -0.002 0.000 1.010 32 E CB 0.768 30.464 29.700 -0.006 0.000 1.141 32 E HN 0.293 nan 8.360 nan 0.000 0.452 33 V N 1.885 121.806 119.914 0.011 0.000 2.638 33 V HA 0.278 4.398 4.120 -0.000 0.000 0.306 33 V C -2.303 173.804 176.094 0.022 0.000 1.052 33 V CA -2.241 60.071 62.300 0.020 0.000 0.885 33 V CB 1.993 33.835 31.823 0.032 0.000 0.999 33 V HN 0.104 nan 8.190 nan 0.000 0.424 34 P HA 0.145 nan 4.420 nan 0.000 0.266 34 P C 0.845 178.161 177.300 0.026 0.000 1.195 34 P CA -0.003 63.109 63.100 0.019 0.000 0.768 34 P CB 0.662 32.373 31.700 0.018 0.000 0.838 35 E N 1.477 121.691 120.200 0.023 0.000 2.118 35 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 35 E C 1.719 178.339 176.600 0.032 0.000 0.992 35 E CA 1.082 57.499 56.400 0.028 0.000 0.804 35 E CB -0.302 29.411 29.700 0.021 0.000 0.741 35 E HN 0.482 nan 8.360 nan 0.000 0.458 36 I N 1.072 121.658 120.570 0.027 0.000 2.208 36 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 36 I C 2.377 178.513 176.117 0.032 0.000 1.097 36 I CA 1.148 62.464 61.300 0.027 0.000 1.363 36 I CB -0.158 37.854 38.000 0.021 0.000 1.051 36 I HN 0.113 nan 8.210 nan 0.000 0.413 37 L N -0.543 120.701 121.223 0.034 0.000 2.072 37 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 37 L C 2.534 179.438 176.870 0.056 0.000 1.079 37 L CA 0.693 55.557 54.840 0.040 0.000 0.752 37 L CB -0.509 41.572 42.059 0.036 0.000 0.906 37 L HN 0.055 nan 8.230 nan 0.000 0.436 38 V N -0.804 119.148 119.914 0.064 0.000 2.332 38 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 38 V C 2.724 178.875 176.094 0.095 0.000 1.055 38 V CA 2.037 64.394 62.300 0.095 0.000 1.038 38 V CB -0.489 31.393 31.823 0.099 0.000 0.651 38 V HN 0.468 nan 8.190 nan 0.000 0.450 39 S N -0.021 115.722 115.700 0.071 0.000 2.353 39 S HA -0.235 4.235 4.470 -0.000 0.000 0.222 39 S C 2.173 176.806 174.600 0.055 0.000 1.035 39 S CA 1.872 60.110 58.200 0.063 0.000 1.025 39 S CB -0.424 62.803 63.200 0.046 0.000 0.902 39 S HN 0.625 nan 8.310 nan 0.000 0.440 40 A N 1.516 124.364 122.820 0.047 0.000 1.883 40 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 40 A C 2.181 179.789 177.584 0.041 0.000 1.186 40 A CA 1.707 53.767 52.037 0.038 0.000 0.624 40 A CB -0.894 18.125 19.000 0.033 0.000 0.822 40 A HN 0.652 nan 8.150 nan 0.000 0.444 41 I N -0.343 120.260 120.570 0.056 0.000 2.226 41 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 41 I C 2.374 178.518 176.117 0.047 0.000 1.100 41 I CA 1.167 62.504 61.300 0.060 0.000 1.374 41 I CB -0.421 37.635 38.000 0.094 0.000 1.057 41 I HN 0.298 nan 8.210 nan 0.000 0.413 42 L N -0.071 121.190 121.223 0.064 0.000 2.093 42 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 42 L C 2.609 179.486 176.870 0.012 0.000 1.085 42 L CA 0.943 55.804 54.840 0.035 0.000 0.755 42 L CB -0.573 41.544 42.059 0.097 0.000 0.904 42 L HN 0.099 nan 8.230 nan 0.000 0.435 43 V N 0.168 120.098 119.914 0.027 0.000 2.270 43 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 43 V C 2.769 178.867 176.094 0.007 0.000 1.043 43 V CA 1.855 64.166 62.300 0.018 0.000 1.014 43 V CB -0.763 31.074 31.823 0.023 0.000 0.645 43 V HN 0.469 nan 8.190 nan 0.000 0.447 44 A N -0.482 122.343 122.820 0.008 0.000 1.933 44 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 44 A C 2.148 179.725 177.584 -0.012 0.000 1.175 44 A CA 1.938 53.976 52.037 0.002 0.000 0.628 44 A CB -0.598 18.407 19.000 0.009 0.000 0.814 44 A HN 0.416 nan 8.150 nan 0.000 0.444 45 L N -0.151 121.056 121.223 -0.025 0.000 2.046 45 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 45 L C 2.506 179.339 176.870 -0.062 0.000 1.077 45 L CA 2.372 57.175 54.840 -0.062 0.000 0.747 45 L CB -0.695 41.292 42.059 -0.119 0.000 0.896 45 L HN 0.524 nan 8.230 nan 0.000 0.432 46 R N -1.287 119.186 120.500 -0.045 0.000 2.090 46 R HA -0.107 4.233 4.340 -0.000 0.000 0.228 46 R C 2.170 178.465 176.300 -0.008 0.000 1.110 46 R CA 1.372 57.459 56.100 -0.021 0.000 0.973 46 R CB -0.152 30.148 30.300 -0.001 0.000 0.869 46 R HN 0.331 nan 8.270 nan 0.000 0.440 47 M N 0.344 119.940 119.600 -0.007 0.000 2.296 47 M HA -0.118 4.362 4.480 -0.000 0.000 0.265 47 M C 2.267 178.559 176.300 -0.013 0.000 1.064 47 M CA 1.333 56.630 55.300 -0.005 0.000 1.109 47 M CB -0.156 32.443 32.600 -0.001 0.000 1.396 47 M HN 0.116 nan 8.290 nan 0.000 0.430 48 K N 0.619 121.008 120.400 -0.020 0.000 2.167 48 K HA 0.028 4.348 4.320 -0.000 0.000 0.203 48 K C 0.276 176.855 176.600 -0.034 0.000 1.052 48 K CA 1.120 57.392 56.287 -0.025 0.000 0.956 48 K CB 0.271 32.757 32.500 -0.025 0.000 0.735 48 K HN 0.402 nan 8.250 nan 0.000 0.451 49 G N 3.494 112.271 108.800 -0.039 0.000 3.251 49 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.680 49 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.680 49 G C -0.891 173.974 174.900 -0.058 0.000 1.129 49 G CA -0.343 44.727 45.100 -0.050 0.000 0.994 49 G HN 0.319 nan 8.290 nan 0.000 0.450 50 E N 1.197 121.360 120.200 -0.062 0.000 2.467 50 E HA 0.343 4.693 4.350 -0.000 0.000 0.264 50 E C 0.925 177.486 176.600 -0.064 0.000 1.020 50 E CA 0.494 56.843 56.400 -0.086 0.000 0.945 50 E CB 0.902 30.529 29.700 -0.123 0.000 0.942 50 E HN 1.252 nan 8.360 nan 0.000 0.449 51 S N 0.920 116.586 115.700 -0.057 0.000 2.747 51 S HA 0.251 4.721 4.470 -0.000 0.000 0.300 51 S C 0.926 175.514 174.600 -0.020 0.000 1.121 51 S CA -0.776 57.401 58.200 -0.037 0.000 0.995 51 S CB 2.277 65.462 63.200 -0.025 0.000 1.113 51 S HN 0.602 nan 8.310 nan 0.000 0.547 52 K N 0.776 121.172 120.400 -0.006 0.000 2.009 52 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 52 K C 1.473 178.092 176.600 0.032 0.000 1.049 52 K CA 1.825 58.122 56.287 0.017 0.000 0.929 52 K CB -0.616 31.897 32.500 0.021 0.000 0.714 52 K HN 0.646 nan 8.250 nan 0.000 0.440 53 N N 1.187 119.905 118.700 0.031 0.000 2.149 53 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 53 N C 1.673 177.221 175.510 0.064 0.000 1.019 53 N CA 1.363 54.440 53.050 0.046 0.000 0.857 53 N CB -0.218 38.292 38.487 0.038 0.000 0.997 53 N HN 0.371 nan 8.380 nan 0.000 0.426 54 E N 0.635 120.862 120.200 0.044 0.000 2.110 54 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 54 E C 2.025 178.671 176.600 0.076 0.000 0.988 54 E CA 0.654 57.091 56.400 0.062 0.000 0.804 54 E CB 0.023 29.696 29.700 -0.045 0.000 0.745 54 E HN 0.348 nan 8.360 nan 0.000 0.458 55 I N -0.059 120.523 120.570 0.019 0.000 2.193 55 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 55 I C 2.192 178.374 176.117 0.110 0.000 1.084 55 I CA 0.629 61.947 61.300 0.030 0.000 1.365 55 I CB -0.301 37.708 38.000 0.014 0.000 1.064 55 I HN 0.017 nan 8.210 nan 0.000 0.410 56 V N 1.449 121.420 119.914 0.096 0.000 2.278 56 V HA -0.292 3.828 4.120 -0.000 0.000 0.251 56 V C 2.614 178.770 176.094 0.103 0.000 1.062 56 V CA 2.361 64.718 62.300 0.096 0.000 1.038 56 V CB -1.647 30.223 31.823 0.079 0.000 0.646 56 V HN 0.610 nan 8.190 nan 0.000 0.447 57 G N -1.245 107.629 108.800 0.123 0.000 2.418 57 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 57 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 57 G C 1.477 176.440 174.900 0.106 0.000 1.158 57 G CA 0.775 45.939 45.100 0.107 0.000 0.771 57 G HN 0.436 nan 8.290 nan 0.000 0.545 58 F N 1.755 121.695 119.950 -0.017 0.000 2.146 58 F HA 0.115 4.642 4.527 -0.000 0.000 0.298 58 F C 3.017 178.827 175.800 0.016 0.000 1.096 58 F CA 0.841 58.828 58.000 -0.021 0.000 1.275 58 F CB -0.421 38.513 39.000 -0.111 0.000 1.008 58 F HN 0.236 nan 8.300 nan 0.000 0.480 59 A N 0.205 123.147 122.820 0.204 0.000 1.883 59 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 59 A C 2.328 179.963 177.584 0.085 0.000 1.186 59 A CA 1.840 53.960 52.037 0.138 0.000 0.624 59 A CB -0.692 18.383 19.000 0.126 0.000 0.822 59 A HN 0.331 nan 8.150 nan 0.000 0.444 60 R N -0.630 119.904 120.500 0.057 0.000 2.096 60 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 60 R C 2.500 178.806 176.300 0.010 0.000 1.127 60 R CA 1.131 57.243 56.100 0.020 0.000 0.968 60 R CB -0.490 29.814 30.300 0.006 0.000 0.861 60 R HN 0.526 nan 8.270 nan 0.000 0.440 61 A N 1.155 123.970 122.820 -0.008 0.000 1.883 61 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 61 A C 2.197 179.786 177.584 0.009 0.000 1.186 61 A CA 1.444 53.459 52.037 -0.036 0.000 0.624 61 A CB -0.436 18.487 19.000 -0.128 0.000 0.822 61 A HN 0.191 nan 8.150 nan 0.000 0.444 62 M N -1.213 118.416 119.600 0.047 0.000 2.067 62 M HA -0.175 4.305 4.480 -0.000 0.000 0.260 62 M C 2.449 178.817 176.300 0.113 0.000 1.069 62 M CA 1.727 57.069 55.300 0.070 0.000 1.117 62 M CB -0.339 32.293 32.600 0.054 0.000 1.334 62 M HN 0.367 nan 8.290 nan 0.000 0.407 63 R N -0.176 120.381 120.500 0.095 0.000 2.091 63 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 63 R C 2.078 178.410 176.300 0.054 0.000 1.136 63 R CA 1.731 57.884 56.100 0.088 0.000 0.959 63 R CB -0.496 29.823 30.300 0.031 0.000 0.856 63 R HN 0.505 nan 8.270 nan 0.000 0.437 64 E N 0.890 121.108 120.200 0.030 0.000 2.150 64 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 64 E C 1.532 178.141 176.600 0.014 0.000 0.985 64 E CA 0.803 57.209 56.400 0.009 0.000 0.814 64 E CB 0.144 29.841 29.700 -0.006 0.000 0.752 64 E HN 0.315 nan 8.360 nan 0.000 0.466 65 L N 0.421 121.665 121.223 0.035 0.000 2.585 65 L HA 0.279 4.619 4.340 -0.000 0.000 0.226 65 L C 1.005 177.905 176.870 0.050 0.000 1.113 65 L CA -0.304 54.553 54.840 0.029 0.000 0.876 65 L CB 0.151 42.226 42.059 0.025 0.000 1.072 65 L HN 0.040 nan 8.230 nan 0.000 0.468 66 A N 0.671 123.550 122.820 0.099 0.000 2.366 66 A HA 0.411 4.731 4.320 -0.000 0.000 0.249 66 A C -0.049 177.509 177.584 -0.044 0.000 1.084 66 A CA -0.214 51.861 52.037 0.062 0.000 0.794 66 A CB 0.155 19.223 19.000 0.112 0.000 1.034 66 A HN 0.133 nan 8.150 nan 0.000 0.491 67 I N 1.294 121.796 120.570 -0.113 0.000 2.325 67 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 67 I C 0.164 176.298 176.117 0.027 0.000 1.019 67 I CA 0.053 61.292 61.300 -0.101 0.000 1.302 67 I CB 1.098 38.929 38.000 -0.281 0.000 1.401 67 I HN 0.635 nan 8.210 nan 0.000 0.485 68 K N 7.269 127.679 120.400 0.017 0.000 2.238 68 K HA 0.787 5.107 4.320 -0.000 0.000 0.239 68 K C -0.801 175.834 176.600 0.057 0.000 0.987 68 K CA -0.723 55.582 56.287 0.030 0.000 0.857 68 K CB 2.381 34.873 32.500 -0.012 0.000 1.154 68 K HN 0.525 nan 8.250 nan 0.000 0.439 69 I N -2.366 118.222 120.570 0.030 0.000 2.769 69 I HA 0.426 4.596 4.170 -0.000 0.000 0.298 69 I C -1.517 174.595 176.117 -0.007 0.000 1.128 69 I CA -0.958 60.360 61.300 0.031 0.000 1.031 69 I CB 2.363 40.391 38.000 0.047 0.000 1.235 69 I HN 0.524 nan 8.210 nan 0.000 0.423 70 D N 4.584 124.984 120.400 0.000 0.000 2.317 70 D HA 0.592 5.232 4.640 -0.000 0.000 0.234 70 D C -0.531 175.767 176.300 -0.003 0.000 1.112 70 D CA -0.371 53.625 54.000 -0.007 0.000 0.840 70 D CB 1.295 42.094 40.800 -0.002 0.000 1.078 70 D HN 0.507 nan 8.370 nan 0.000 0.486 71 V N 6.093 126.004 119.914 -0.006 0.000 4.911 71 V HA 0.135 4.255 4.120 -0.000 0.000 0.659 71 V C -1.718 174.393 176.094 0.027 0.000 1.968 71 V CA -0.783 61.522 62.300 0.008 0.000 3.229 71 V CB 0.843 32.664 31.823 -0.002 0.000 0.706 71 V HN 0.571 nan 8.190 nan 0.000 0.593 72 P HA -0.188 nan 4.420 nan 0.000 0.218 72 P C 1.258 178.657 177.300 0.164 0.000 1.146 72 P CA 1.651 64.784 63.100 0.054 0.000 0.813 72 P CB 0.088 31.799 31.700 0.019 0.000 0.778 73 N N 0.600 119.391 118.700 0.151 0.000 2.289 73 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 73 N C 1.064 176.657 175.510 0.137 0.000 1.016 73 N CA 0.608 53.762 53.050 0.173 0.000 0.872 73 N CB -0.943 37.586 38.487 0.071 0.000 0.973 73 N HN 0.102 nan 8.380 nan 0.000 0.433 74 A N 1.262 124.153 122.820 0.118 0.000 2.366 74 A HA 0.486 4.806 4.320 -0.000 0.000 0.250 74 A C 0.190 177.871 177.584 0.162 0.000 1.099 74 A CA -0.375 51.714 52.037 0.087 0.000 0.794 74 A CB 0.278 19.301 19.000 0.038 0.000 1.056 74 A HN 0.340 nan 8.150 nan 0.000 0.499 75 I N -0.711 119.926 120.570 0.111 0.000 2.892 75 I HA 0.502 4.672 4.170 -0.000 0.000 0.306 75 I C -1.379 174.798 176.117 0.100 0.000 1.078 75 I CA -0.617 60.771 61.300 0.148 0.000 1.032 75 I CB 2.093 40.159 38.000 0.110 0.000 1.229 75 I HN 0.749 nan 8.210 nan 0.000 0.435 76 D N 1.857 122.324 120.400 0.112 0.000 2.547 76 D HA 0.420 5.060 4.640 -0.000 0.000 0.231 76 D C -0.134 176.224 176.300 0.096 0.000 1.099 76 D CA -0.160 53.895 54.000 0.092 0.000 0.901 76 D CB 2.353 43.214 40.800 0.101 0.000 1.478 76 D HN 0.608 nan 8.370 nan 0.000 0.471 77 T N -1.425 113.186 114.554 0.096 0.000 3.058 77 T HA 0.503 4.853 4.350 -0.000 0.000 0.278 77 T C 0.792 175.538 174.700 0.078 0.000 0.974 77 T CA 0.130 62.278 62.100 0.080 0.000 0.893 77 T CB 0.083 68.995 68.868 0.072 0.000 1.138 77 T HN 0.487 nan 8.240 nan 0.000 0.529 78 A N 0.929 123.809 122.820 0.100 0.000 2.587 78 A HA 0.571 4.891 4.320 -0.000 0.000 0.235 78 A C 0.851 178.484 177.584 0.082 0.000 1.044 78 A CA 0.391 52.487 52.037 0.099 0.000 0.754 78 A CB -0.417 18.654 19.000 0.118 0.000 0.968 78 A HN 0.756 nan 8.150 nan 0.000 0.509 79 G N -0.277 108.569 108.800 0.077 0.000 2.600 79 G HA2 0.474 4.434 3.960 -0.000 0.000 0.303 79 G HA3 0.474 4.434 3.960 -0.000 0.000 0.303 79 G C 0.904 175.856 174.900 0.087 0.000 1.253 79 G CA 0.381 45.529 45.100 0.080 0.000 0.974 79 G HN 1.244 nan 8.290 nan 0.000 0.483 80 T N -2.035 112.580 114.554 0.102 0.000 2.881 80 T HA 0.298 4.648 4.350 -0.000 0.000 0.270 80 T C 1.670 176.441 174.700 0.119 0.000 1.068 80 T CA 1.443 63.611 62.100 0.113 0.000 1.131 80 T CB -0.711 68.238 68.868 0.136 0.000 0.871 80 T HN 2.418 nan 8.240 nan 0.000 0.479 81 G N 0.617 109.494 108.800 0.128 0.000 2.598 81 G HA2 0.252 4.212 3.960 -0.000 0.000 0.244 81 G HA3 0.252 4.212 3.960 -0.000 0.000 0.244 81 G C 0.811 175.742 174.900 0.051 0.000 1.302 81 G CA 0.337 45.486 45.100 0.082 0.000 0.903 81 G HN 1.802 nan 8.290 nan 0.000 0.575 82 G N -1.311 107.432 108.800 -0.096 0.000 2.143 82 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.249 82 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.249 82 G C 0.743 175.323 174.900 -0.532 0.000 0.981 82 G CA 1.411 46.275 45.100 -0.392 0.000 0.665 82 G HN 2.254 nan 8.290 nan 0.000 0.528 83 D N -0.191 120.111 120.400 -0.164 0.000 2.350 83 D HA 0.347 4.987 4.640 -0.000 0.000 0.213 83 D C 1.749 178.012 176.300 -0.061 0.000 1.031 83 D CA 0.651 54.618 54.000 -0.055 0.000 0.861 83 D CB -0.749 40.106 40.800 0.092 0.000 0.926 83 D HN 1.480 nan 8.370 nan 0.000 0.520 84 G N 0.957 109.707 108.800 -0.083 0.000 2.395 84 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.300 84 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.300 84 G C 0.575 175.459 174.900 -0.026 0.000 0.998 84 G CA 0.801 45.867 45.100 -0.056 0.000 1.046 84 G HN 0.468 nan 8.290 nan 0.000 0.513 85 L N -0.585 120.631 121.223 -0.011 0.000 2.731 85 L HA 0.339 4.679 4.340 -0.000 0.000 0.240 85 L C 2.063 178.928 176.870 -0.007 0.000 1.120 85 L CA 0.304 55.138 54.840 -0.009 0.000 0.913 85 L CB 0.180 42.236 42.059 -0.005 0.000 1.213 85 L HN 0.753 nan 8.230 nan 0.000 0.515 86 G N 2.181 110.981 108.800 -0.000 0.000 2.366 86 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.299 86 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.299 86 G C 0.437 175.344 174.900 0.011 0.000 1.020 86 G CA 0.665 45.767 45.100 0.004 0.000 1.026 86 G HN 0.419 nan 8.290 nan 0.000 0.512 87 T N -3.406 111.167 114.554 0.033 0.000 2.849 87 T HA 0.604 4.954 4.350 -0.000 0.000 0.284 87 T C 1.037 175.787 174.700 0.084 0.000 1.004 87 T CA -0.146 61.988 62.100 0.058 0.000 1.021 87 T CB 2.120 71.056 68.868 0.114 0.000 1.013 87 T HN 1.399 nan 8.240 nan 0.000 0.527 88 V N 1.591 121.572 119.914 0.111 0.000 2.999 88 V HA 0.103 4.223 4.120 -0.000 0.000 0.307 88 V C 0.417 176.562 176.094 0.085 0.000 1.084 88 V CA -0.349 62.002 62.300 0.085 0.000 1.155 88 V CB -0.276 31.604 31.823 0.096 0.000 0.975 88 V HN 0.976 nan 8.190 nan 0.000 0.490 89 N N 4.406 123.117 118.700 0.019 0.000 2.814 89 N HA 0.093 4.833 4.740 -0.000 0.000 0.304 89 N C 0.965 176.453 175.510 -0.037 0.000 1.211 89 N CA 0.236 53.284 53.050 -0.004 0.000 1.158 89 N CB 0.416 38.887 38.487 -0.026 0.000 1.458 89 N HN 0.616 nan 8.380 nan 0.000 0.519 90 V N -0.288 119.582 119.914 -0.075 0.000 2.233 90 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 90 V C 2.411 178.417 176.094 -0.146 0.000 1.050 90 V CA 2.065 64.233 62.300 -0.220 0.000 1.010 90 V CB -1.055 30.398 31.823 -0.616 0.000 0.637 90 V HN 0.694 nan 8.190 nan 0.000 0.444 91 S N 0.203 115.846 115.700 -0.095 0.000 2.400 91 S HA -0.247 4.223 4.470 -0.000 0.000 0.232 91 S C 1.912 176.532 174.600 0.034 0.000 1.025 91 S CA 2.150 60.333 58.200 -0.028 0.000 0.993 91 S CB -1.030 62.176 63.200 0.009 0.000 0.808 91 S HN 0.635 nan 8.310 nan 0.000 0.478 92 T N 2.402 116.977 114.554 0.036 0.000 2.708 92 T HA 0.099 4.449 4.350 -0.000 0.000 0.266 92 T C 2.240 176.983 174.700 0.072 0.000 1.037 92 T CA 1.420 63.562 62.100 0.071 0.000 1.146 92 T CB -0.916 67.960 68.868 0.013 0.000 0.865 92 T HN 0.655 nan 8.240 nan 0.000 0.435 93 A N 1.042 123.878 122.820 0.028 0.000 1.865 93 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 93 A C 2.573 180.240 177.584 0.138 0.000 1.191 93 A CA 2.199 54.286 52.037 0.082 0.000 0.623 93 A CB -1.287 17.709 19.000 -0.008 0.000 0.826 93 A HN 0.434 nan 8.150 nan 0.000 0.444 94 S N -0.617 115.116 115.700 0.056 0.000 2.402 94 S HA -0.115 4.355 4.470 -0.000 0.000 0.233 94 S C 2.034 176.684 174.600 0.084 0.000 1.030 94 S CA 1.562 59.788 58.200 0.042 0.000 1.003 94 S CB -0.442 62.747 63.200 -0.019 0.000 0.813 94 S HN 0.830 nan 8.310 nan 0.000 0.477 95 A N 1.070 123.968 122.820 0.131 0.000 2.014 95 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 95 A C 1.921 179.641 177.584 0.226 0.000 1.163 95 A CA 0.915 53.085 52.037 0.221 0.000 0.652 95 A CB -0.398 18.802 19.000 0.334 0.000 0.808 95 A HN 0.545 nan 8.150 nan 0.000 0.449 96 I N 0.315 120.941 120.570 0.094 0.000 2.233 96 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 96 I C 2.447 178.521 176.117 -0.073 0.000 1.093 96 I CA 1.025 62.276 61.300 -0.083 0.000 1.380 96 I CB -1.427 36.537 38.000 -0.060 0.000 1.067 96 I HN 0.298 nan 8.210 nan 0.000 0.413 97 L N 0.163 121.357 121.223 -0.048 0.000 2.012 97 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 97 L C 2.691 179.565 176.870 0.006 0.000 1.073 97 L CA 1.479 56.277 54.840 -0.070 0.000 0.748 97 L CB -0.994 41.041 42.059 -0.039 0.000 0.891 97 L HN 0.221 nan 8.230 nan 0.000 0.431 98 L N 0.381 121.639 121.223 0.058 0.000 2.079 98 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 98 L C 2.876 179.802 176.870 0.093 0.000 1.081 98 L CA 1.611 56.502 54.840 0.085 0.000 0.752 98 L CB -0.679 41.440 42.059 0.099 0.000 0.896 98 L HN 0.430 nan 8.230 nan 0.000 0.433 99 S N -0.467 115.307 115.700 0.122 0.000 2.493 99 S HA -0.155 4.315 4.470 -0.000 0.000 0.243 99 S C 1.811 176.455 174.600 0.073 0.000 0.991 99 S CA 0.687 58.972 58.200 0.141 0.000 0.957 99 S CB -0.390 62.938 63.200 0.213 0.000 0.756 99 S HN 0.224 nan 8.310 nan 0.000 0.521 100 L N 1.469 122.715 121.223 0.038 0.000 2.291 100 L HA 0.177 4.517 4.340 -0.000 0.000 0.214 100 L C 2.268 179.164 176.870 0.044 0.000 1.120 100 L CA 1.060 55.910 54.840 0.018 0.000 0.799 100 L CB -0.436 41.616 42.059 -0.013 0.000 0.925 100 L HN 0.595 nan 8.230 nan 0.000 0.446 101 V N -5.411 114.544 119.914 0.068 0.000 3.562 101 V HA 0.389 4.509 4.120 -0.000 0.000 0.270 101 V C 0.560 176.678 176.094 0.040 0.000 1.418 101 V CA -0.261 62.084 62.300 0.076 0.000 1.033 101 V CB 0.501 32.407 31.823 0.139 0.000 0.820 101 V HN 0.388 nan 8.190 nan 0.000 0.441 102 N N 1.033 119.755 118.700 0.037 0.000 2.405 102 N HA 0.404 5.144 4.740 -0.000 0.000 0.274 102 N C -3.371 172.161 175.510 0.036 0.000 1.170 102 N CA -1.293 51.762 53.050 0.008 0.000 0.848 102 N CB 3.098 41.564 38.487 -0.034 0.000 1.629 102 N HN 0.009 nan 8.380 nan 0.000 0.481 103 P HA 0.046 nan 4.420 nan 0.000 0.265 103 P C -0.699 176.629 177.300 0.047 0.000 1.193 103 P CA -0.057 63.070 63.100 0.045 0.000 0.765 103 P CB 0.812 32.529 31.700 0.028 0.000 0.823 104 V N 2.997 122.946 119.914 0.057 0.000 2.443 104 V HA 0.483 4.603 4.120 -0.000 0.000 0.293 104 V C 0.348 176.356 176.094 -0.143 0.000 1.021 104 V CA -0.688 61.625 62.300 0.021 0.000 0.848 104 V CB 1.534 33.450 31.823 0.154 0.000 0.998 104 V HN 0.672 nan 8.190 nan 0.000 0.424 105 A N 4.390 127.138 122.820 -0.120 0.000 2.654 105 A HA 0.637 4.957 4.320 -0.000 0.000 0.345 105 A C -0.103 177.376 177.584 -0.175 0.000 1.368 105 A CA -0.601 51.319 52.037 -0.195 0.000 0.895 105 A CB 0.232 19.149 19.000 -0.138 0.000 1.143 105 A HN 0.701 nan 8.150 nan 0.000 0.490 106 K N 1.936 122.185 120.400 -0.252 0.000 2.312 106 K HA 0.172 4.492 4.320 -0.000 0.000 0.287 106 K C -0.305 176.240 176.600 -0.092 0.000 1.062 106 K CA 0.190 56.435 56.287 -0.070 0.000 0.934 106 K CB -0.158 32.363 32.500 0.034 0.000 1.027 106 K HN 0.752 nan 8.250 nan 0.000 0.478 107 H N 2.360 121.347 119.070 -0.139 0.000 2.473 107 H HA 0.610 5.166 4.556 -0.000 0.000 0.327 107 H C -0.270 175.017 175.328 -0.069 0.000 1.105 107 H CA -0.515 55.403 56.048 -0.218 0.000 1.280 107 H CB 1.117 30.834 29.762 -0.075 0.000 1.450 107 H HN 0.846 nan 8.280 nan 0.000 0.492 108 G N 3.280 111.952 108.800 -0.214 0.000 2.550 108 G HA2 0.130 4.090 3.960 -0.000 0.000 0.293 108 G HA3 0.130 4.090 3.960 -0.000 0.000 0.293 108 G C -1.814 173.281 174.900 0.325 0.000 1.402 108 G CA -0.672 44.523 45.100 0.157 0.000 0.784 108 G HN 0.630 nan 8.290 nan 0.000 0.482 109 N N -1.172 117.765 118.700 0.395 0.000 2.972 109 N HA 0.453 5.193 4.740 -0.000 0.000 0.262 109 N C -0.373 175.345 175.510 0.346 0.000 1.478 109 N CA -0.710 52.607 53.050 0.446 0.000 0.841 109 N CB 2.184 40.802 38.487 0.218 0.000 1.512 109 N HN 0.563 nan 8.380 nan 0.000 0.548 110 R N 0.053 120.754 120.500 0.336 0.000 2.652 110 R HA 0.561 4.901 4.340 -0.000 0.000 0.271 110 R C -0.051 176.321 176.300 0.121 0.000 1.129 110 R CA -0.500 55.716 56.100 0.194 0.000 1.200 110 R CB 0.185 30.607 30.300 0.204 0.000 1.146 110 R HN 0.577 nan 8.270 nan 0.000 0.581 111 A N 0.713 123.579 122.820 0.076 0.000 2.450 111 A HA 0.178 4.498 4.320 -0.000 0.000 0.255 111 A C 0.895 178.507 177.584 0.046 0.000 1.096 111 A CA -0.429 51.638 52.037 0.051 0.000 0.778 111 A CB 0.488 19.506 19.000 0.030 0.000 1.031 111 A HN 0.530 nan 8.150 nan 0.000 0.494 112 V N 1.838 121.773 119.914 0.035 0.000 3.125 112 V HA 0.078 4.198 4.120 -0.000 0.000 0.249 112 V C 0.879 176.977 176.094 0.007 0.000 1.113 112 V CA 1.352 63.666 62.300 0.023 0.000 1.106 112 V CB 0.366 32.200 31.823 0.019 0.000 0.768 112 V HN 0.726 nan 8.190 nan 0.000 0.468 113 S N 0.130 115.832 115.700 0.002 0.000 2.395 113 S HA 0.651 5.121 4.470 -0.000 0.000 0.207 113 S C 0.424 175.022 174.600 -0.004 0.000 1.454 113 S CA 0.240 58.435 58.200 -0.009 0.000 1.211 113 S CB 1.007 64.191 63.200 -0.028 0.000 1.093 113 S HN 0.765 nan 8.310 nan 0.000 0.472 114 G N 2.364 111.165 108.800 0.001 0.000 2.680 114 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.222 114 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.222 114 G C -0.279 174.624 174.900 0.005 0.000 1.460 114 G CA -0.093 45.007 45.100 0.001 0.000 1.275 114 G HN 0.407 nan 8.290 nan 0.000 0.506 115 K N 0.148 120.551 120.400 0.005 0.000 2.668 115 K HA 0.143 4.463 4.320 -0.000 0.000 0.142 115 K C 0.736 177.335 176.600 -0.000 0.000 1.271 115 K CA 0.923 57.213 56.287 0.005 0.000 1.123 115 K CB -0.502 31.998 32.500 0.001 0.000 1.100 115 K HN 1.044 nan 8.250 nan 0.000 0.438 116 S N -0.485 115.217 115.700 0.003 0.000 2.596 116 S HA 0.321 4.791 4.470 -0.000 0.000 0.248 116 S C 0.679 175.283 174.600 0.006 0.000 1.162 116 S CA -0.284 57.916 58.200 -0.000 0.000 1.185 116 S CB 0.401 63.605 63.200 0.007 0.000 0.833 116 S HN 0.251 nan 8.310 nan 0.000 0.472 117 G N 1.397 110.202 108.800 0.009 0.000 2.403 117 G HA2 0.380 4.340 3.960 -0.000 0.000 0.259 117 G HA3 0.380 4.340 3.960 -0.000 0.000 0.259 117 G C 0.893 175.789 174.900 -0.007 0.000 1.244 117 G CA -0.177 44.939 45.100 0.027 0.000 0.849 117 G HN 0.470 nan 8.290 nan 0.000 0.532 118 S N 2.203 117.912 115.700 0.016 0.000 2.380 118 S HA -0.251 4.219 4.470 -0.000 0.000 0.229 118 S C 2.577 177.029 174.600 -0.246 0.000 1.043 118 S CA 1.723 59.894 58.200 -0.048 0.000 1.038 118 S CB -0.490 62.757 63.200 0.079 0.000 0.872 118 S HN 1.069 nan 8.310 nan 0.000 0.456 119 A N 2.354 125.066 122.820 -0.180 0.000 1.933 119 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 119 A C 1.999 179.396 177.584 -0.311 0.000 1.175 119 A CA 1.657 53.449 52.037 -0.409 0.000 0.628 119 A CB -0.772 18.190 19.000 -0.062 0.000 0.814 119 A HN 0.600 nan 8.150 nan 0.000 0.444 120 D N 0.010 120.320 120.400 -0.151 0.000 2.117 120 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 120 D C 2.197 178.425 176.300 -0.120 0.000 0.982 120 D CA 1.688 55.624 54.000 -0.107 0.000 0.828 120 D CB -0.485 40.288 40.800 -0.045 0.000 0.967 120 D HN 0.321 nan 8.370 nan 0.000 0.464 121 V N 1.680 121.515 119.914 -0.131 0.000 2.261 121 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 121 V C 2.831 178.838 176.094 -0.145 0.000 1.047 121 V CA 1.210 63.438 62.300 -0.120 0.000 1.015 121 V CB -0.985 30.767 31.823 -0.119 0.000 0.642 121 V HN 0.128 nan 8.190 nan 0.000 0.446 122 L N 0.041 121.123 121.223 -0.236 0.000 2.021 122 L HA -0.301 4.039 4.340 -0.000 0.000 0.215 122 L C 2.761 179.569 176.870 -0.103 0.000 1.074 122 L CA 2.456 57.143 54.840 -0.254 0.000 0.760 122 L CB -0.651 41.055 42.059 -0.588 0.000 0.889 122 L HN 0.500 nan 8.230 nan 0.000 0.433 123 E N 0.120 120.239 120.200 -0.134 0.000 2.051 123 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 123 E C 2.203 178.780 176.600 -0.038 0.000 0.991 123 E CA 1.248 57.609 56.400 -0.066 0.000 0.799 123 E CB -0.057 29.585 29.700 -0.097 0.000 0.748 123 E HN 0.463 nan 8.360 nan 0.000 0.449 124 A N 0.869 123.657 122.820 -0.054 0.000 1.972 124 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 124 A C 2.000 179.566 177.584 -0.030 0.000 1.169 124 A CA 0.911 52.924 52.037 -0.040 0.000 0.635 124 A CB -0.347 18.625 19.000 -0.048 0.000 0.810 124 A HN 0.310 nan 8.150 nan 0.000 0.446 125 L N -1.659 119.548 121.223 -0.028 0.000 2.478 125 L HA 0.099 4.439 4.340 -0.000 0.000 0.223 125 L C 1.909 178.787 176.870 0.014 0.000 1.140 125 L CA 1.702 56.536 54.840 -0.011 0.000 0.842 125 L CB -1.313 40.740 42.059 -0.010 0.000 0.953 125 L HN 0.691 nan 8.230 nan 0.000 0.452 126 G N -2.060 106.752 108.800 0.021 0.000 2.201 126 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.212 126 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.212 126 G C 0.295 175.214 174.900 0.031 0.000 0.994 126 G CA -0.047 45.062 45.100 0.015 0.000 0.644 126 G HN 0.293 nan 8.290 nan 0.000 0.508 127 Y N 1.935 122.203 120.300 -0.053 0.000 2.480 127 Y HA 0.447 4.997 4.550 -0.000 0.000 0.338 127 Y C 0.664 176.536 175.900 -0.046 0.000 1.220 127 Y CA 0.154 58.231 58.100 -0.039 0.000 1.430 127 Y CB 0.578 39.008 38.460 -0.049 0.000 1.311 127 Y HN 0.103 nan 8.280 nan 0.000 0.575 128 N N 7.325 125.813 118.700 -0.352 0.000 2.719 128 N HA 0.045 4.785 4.740 -0.000 0.000 0.243 128 N C 1.130 176.696 175.510 0.094 0.000 1.104 128 N CA 0.018 52.981 53.050 -0.146 0.000 0.981 128 N CB 0.045 38.397 38.487 -0.226 0.000 1.290 128 N HN 0.875 nan 8.380 nan 0.000 0.513 129 I N -0.254 120.462 120.570 0.243 0.000 2.502 129 I HA -0.082 4.088 4.170 -0.000 0.000 0.258 129 I C 0.364 176.635 176.117 0.256 0.000 1.172 129 I CA 1.102 62.563 61.300 0.269 0.000 1.430 129 I CB 0.005 37.884 38.000 -0.200 0.000 1.086 129 I HN 0.252 nan 8.210 nan 0.000 0.440 130 I N 3.151 123.783 120.570 0.104 0.000 2.281 130 I HA 0.179 4.349 4.170 -0.000 0.000 0.293 130 I C -0.719 175.352 176.117 -0.077 0.000 1.085 130 I CA -0.303 60.994 61.300 -0.005 0.000 1.257 130 I CB 1.043 38.980 38.000 -0.106 0.000 1.430 130 I HN -0.066 nan 8.210 nan 0.000 0.489 131 V N 8.781 128.711 119.914 0.027 0.000 2.326 131 V HA 0.281 4.401 4.120 -0.000 0.000 0.281 131 V C -2.182 174.020 176.094 0.180 0.000 1.015 131 V CA -1.938 60.433 62.300 0.118 0.000 0.823 131 V CB 1.153 33.138 31.823 0.270 0.000 1.009 131 V HN 0.534 nan 8.190 nan 0.000 0.436 132 P HA 0.065 nan 4.420 nan 0.000 0.265 132 P C -1.657 175.789 177.300 0.244 0.000 1.187 132 P CA -0.849 62.376 63.100 0.207 0.000 0.766 132 P CB 0.305 32.075 31.700 0.117 0.000 0.820 133 P HA -0.265 nan 4.420 nan 0.000 0.216 133 P C 1.224 178.613 177.300 0.147 0.000 1.157 133 P CA 1.862 65.100 63.100 0.229 0.000 0.880 133 P CB -0.071 31.703 31.700 0.124 0.000 0.791 134 E N 0.730 120.990 120.200 0.100 0.000 2.077 134 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 134 E C 2.178 178.823 176.600 0.075 0.000 0.989 134 E CA 1.281 57.724 56.400 0.071 0.000 0.800 134 E CB -1.098 28.633 29.700 0.051 0.000 0.746 134 E HN 0.149 nan 8.360 nan 0.000 0.452 135 R N 1.431 121.982 120.500 0.086 0.000 2.090 135 R HA 0.088 4.428 4.340 -0.000 0.000 0.228 135 R C 2.378 178.735 176.300 0.095 0.000 1.110 135 R CA 1.700 57.846 56.100 0.077 0.000 0.973 135 R CB -0.878 29.463 30.300 0.068 0.000 0.869 135 R HN 0.240 nan 8.270 nan 0.000 0.440 136 A N 0.843 123.742 122.820 0.132 0.000 1.873 136 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 136 A C 2.129 179.765 177.584 0.087 0.000 1.193 136 A CA 2.029 54.145 52.037 0.131 0.000 0.629 136 A CB -0.651 18.453 19.000 0.173 0.000 0.826 136 A HN 0.407 nan 8.150 nan 0.000 0.447 137 K N -0.645 119.801 120.400 0.076 0.000 2.103 137 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 137 K C 2.085 178.717 176.600 0.053 0.000 1.048 137 K CA 1.751 58.070 56.287 0.053 0.000 0.930 137 K CB -0.149 32.380 32.500 0.047 0.000 0.716 137 K HN 0.657 nan 8.250 nan 0.000 0.444 138 E N 0.317 120.551 120.200 0.057 0.000 2.051 138 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 138 E C 1.950 178.586 176.600 0.061 0.000 0.991 138 E CA 1.216 57.647 56.400 0.051 0.000 0.799 138 E CB 0.018 29.746 29.700 0.047 0.000 0.748 138 E HN 0.270 nan 8.360 nan 0.000 0.449 139 L N -0.018 121.251 121.223 0.077 0.000 2.056 139 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 139 L C 2.431 179.369 176.870 0.114 0.000 1.078 139 L CA 0.590 55.491 54.840 0.102 0.000 0.749 139 L CB -0.302 41.840 42.059 0.138 0.000 0.901 139 L HN 0.103 nan 8.230 nan 0.000 0.433 140 V N 0.189 120.158 119.914 0.092 0.000 2.626 140 V HA -0.222 3.898 4.120 -0.000 0.000 0.252 140 V C 2.163 178.300 176.094 0.072 0.000 1.067 140 V CA 1.492 63.841 62.300 0.081 0.000 1.081 140 V CB -0.626 31.221 31.823 0.040 0.000 0.686 140 V HN 0.489 nan 8.190 nan 0.000 0.468 141 N N 0.111 118.847 118.700 0.059 0.000 2.207 141 N HA -0.074 4.666 4.740 -0.000 0.000 0.182 141 N C 1.824 177.364 175.510 0.050 0.000 1.020 141 N CA 0.948 54.026 53.050 0.048 0.000 0.858 141 N CB -0.180 38.330 38.487 0.038 0.000 0.991 141 N HN 0.391 nan 8.380 nan 0.000 0.427 142 K N 0.434 120.867 120.400 0.055 0.000 1.980 142 K HA 0.006 4.326 4.320 -0.000 0.000 0.208 142 K C 2.018 178.655 176.600 0.062 0.000 1.043 142 K CA 1.607 57.924 56.287 0.051 0.000 0.938 142 K CB -1.264 31.264 32.500 0.047 0.000 0.724 142 K HN 0.390 nan 8.250 nan 0.000 0.438 143 T N -1.955 112.653 114.554 0.090 0.000 3.107 143 T HA 0.088 4.438 4.350 -0.000 0.000 0.249 143 T C 0.658 175.443 174.700 0.142 0.000 1.096 143 T CA 0.181 62.346 62.100 0.109 0.000 1.012 143 T CB -0.371 68.581 68.868 0.139 0.000 0.977 143 T HN 0.379 nan 8.240 nan 0.000 0.527 144 N N -0.397 118.384 118.700 0.135 0.000 2.782 144 N HA -0.186 4.554 4.740 -0.000 0.000 0.251 144 N C -0.753 174.895 175.510 0.230 0.000 1.101 144 N CA 0.470 53.603 53.050 0.138 0.000 0.764 144 N CB -0.934 37.617 38.487 0.107 0.000 1.122 144 N HN 0.664 nan 8.380 nan 0.000 0.561 145 F N -0.269 119.724 119.950 0.072 0.000 2.665 145 F HA 0.657 5.184 4.527 -0.000 0.000 0.308 145 F C -1.481 174.402 175.800 0.138 0.000 1.112 145 F CA -0.561 57.494 58.000 0.092 0.000 0.972 145 F CB 1.746 40.801 39.000 0.091 0.000 1.295 145 F HN -0.218 nan 8.300 nan 0.000 0.440 146 V N 5.333 124.875 119.914 -0.620 0.000 3.225 146 V HA 0.558 4.678 4.120 -0.000 0.000 0.293 146 V C -2.224 173.555 176.094 -0.526 0.000 1.405 146 V CA -0.761 61.398 62.300 -0.234 0.000 1.038 146 V CB 2.260 34.065 31.823 -0.030 0.000 1.123 146 V HN 0.743 nan 8.190 nan 0.000 0.447 147 F N 5.332 125.128 119.950 -0.257 0.000 2.482 147 F HA 0.762 5.289 4.527 -0.000 0.000 0.331 147 F C -0.988 174.787 175.800 -0.040 0.000 1.115 147 F CA -0.790 57.068 58.000 -0.237 0.000 0.955 147 F CB 1.581 40.421 39.000 -0.266 0.000 1.136 147 F HN 0.392 nan 8.300 nan 0.000 0.452 148 L N 7.924 128.684 121.223 -0.772 0.000 2.283 148 L HA 0.304 4.644 4.340 -0.000 0.000 0.281 148 L C -0.477 176.046 176.870 -0.579 0.000 1.033 148 L CA -0.519 53.923 54.840 -0.663 0.000 0.848 148 L CB 0.830 42.406 42.059 -0.805 0.000 1.226 148 L HN 0.654 nan 8.230 nan 0.000 0.429 149 F N 2.863 122.657 119.950 -0.260 0.000 2.519 149 F HA 0.091 4.618 4.527 0.000 0.000 0.375 149 F C 1.530 177.483 175.800 0.256 0.000 1.084 149 F CA -0.552 57.471 58.000 0.038 0.000 1.147 149 F CB 1.203 40.418 39.000 0.357 0.000 1.088 149 F HN 0.733 nan 8.300 nan 0.000 0.555 150 A N 4.795 127.770 122.820 0.258 0.000 1.917 150 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 150 A C 1.973 179.554 177.584 -0.006 0.000 1.182 150 A CA 1.925 54.100 52.037 0.230 0.000 0.633 150 A CB -0.598 18.468 19.000 0.110 0.000 0.819 150 A HN 0.889 nan 8.150 nan 0.000 0.448 151 Q N -2.673 116.827 119.800 -0.501 0.000 2.291 151 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 151 Q C 1.853 177.665 176.000 -0.313 0.000 0.976 151 Q CA 1.702 57.202 55.803 -0.506 0.000 0.875 151 Q CB -0.221 28.034 28.738 -0.805 0.000 0.927 151 Q HN 0.893 nan 8.270 nan 0.000 0.450 152 Y N -1.190 118.860 120.300 -0.417 0.000 2.389 152 Y HA -0.063 4.487 4.550 -0.000 0.000 0.292 152 Y C 1.156 176.919 175.900 -0.228 0.000 1.117 152 Y CA 0.701 58.686 58.100 -0.192 0.000 1.195 152 Y CB 0.154 38.615 38.460 0.002 0.000 1.076 152 Y HN -0.016 nan 8.280 nan 0.000 0.548 153 Y N -0.880 119.330 120.300 -0.149 0.000 2.544 153 Y HA 0.010 4.560 4.550 -0.000 0.000 0.286 153 Y C 0.696 176.298 175.900 -0.497 0.000 1.141 153 Y CA 0.882 58.778 58.100 -0.340 0.000 1.299 153 Y CB 0.144 38.419 38.460 -0.308 0.000 1.030 153 Y HN 0.120 nan 8.280 nan 0.000 0.543 154 H N -0.140 118.927 119.070 -0.005 0.000 2.551 154 H HA 0.190 4.746 4.556 -0.000 0.000 0.238 154 H C -1.776 173.495 175.328 -0.094 0.000 1.345 154 H CA -1.799 54.232 56.048 -0.028 0.000 1.105 154 H CB 0.226 30.004 29.762 0.026 0.000 1.805 154 H HN 0.214 nan 8.280 nan 0.000 0.553 155 P HA -0.191 nan 4.420 nan 0.000 0.217 155 P C 1.462 178.724 177.300 -0.064 0.000 1.148 155 P CA 1.307 64.344 63.100 -0.106 0.000 0.834 155 P CB 0.335 31.928 31.700 -0.178 0.000 0.783 156 A N -0.292 122.505 122.820 -0.039 0.000 1.969 156 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 156 A C 2.164 179.713 177.584 -0.059 0.000 1.169 156 A CA 1.385 53.398 52.037 -0.041 0.000 0.635 156 A CB -1.211 17.774 19.000 -0.024 0.000 0.810 156 A HN 0.024 nan 8.150 nan 0.000 0.445 157 M N 0.504 120.067 119.600 -0.062 0.000 2.623 157 M HA -0.157 4.323 4.480 -0.000 0.000 0.258 157 M C 1.859 178.079 176.300 -0.133 0.000 1.067 157 M CA 1.682 56.901 55.300 -0.136 0.000 1.068 157 M CB -1.053 31.464 32.600 -0.138 0.000 1.409 157 M HN 0.751 nan 8.290 nan 0.000 0.504 158 K N -0.651 119.696 120.400 -0.088 0.000 2.288 158 K HA -0.090 4.230 4.320 -0.000 0.000 0.201 158 K C 1.065 177.624 176.600 -0.069 0.000 1.048 158 K CA 1.066 57.310 56.287 -0.072 0.000 0.956 158 K CB -0.272 32.197 32.500 -0.052 0.000 0.746 158 K HN 0.201 nan 8.250 nan 0.000 0.461 159 N N 0.872 119.528 118.700 -0.073 0.000 2.571 159 N HA -0.033 4.707 4.740 -0.000 0.000 0.189 159 N C 0.534 176.003 175.510 -0.069 0.000 1.154 159 N CA 0.687 53.702 53.050 -0.058 0.000 0.907 159 N CB 0.671 39.130 38.487 -0.047 0.000 0.977 159 N HN 0.127 nan 8.380 nan 0.000 0.449 160 V N -0.927 118.918 119.914 -0.116 0.000 3.398 160 V HA 0.274 4.394 4.120 -0.000 0.000 0.298 160 V C 1.729 177.752 176.094 -0.118 0.000 1.496 160 V CA 0.186 62.405 62.300 -0.135 0.000 1.044 160 V CB 0.447 32.086 31.823 -0.307 0.000 0.880 160 V HN 0.085 nan 8.190 nan 0.000 0.443 161 A N 1.115 123.879 122.820 -0.094 0.000 1.877 161 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 161 A C 1.989 179.555 177.584 -0.030 0.000 1.186 161 A CA 2.454 54.453 52.037 -0.064 0.000 0.620 161 A CB -0.702 18.268 19.000 -0.050 0.000 0.822 161 A HN 0.615 nan 8.150 nan 0.000 0.443 162 N N -0.270 118.418 118.700 -0.021 0.000 2.025 162 N HA -0.170 4.570 4.740 -0.000 0.000 0.194 162 N C 1.722 177.234 175.510 0.004 0.000 1.044 162 N CA 1.931 54.978 53.050 -0.005 0.000 0.851 162 N CB -0.178 38.308 38.487 -0.002 0.000 1.036 162 N HN 0.192 nan 8.380 nan 0.000 0.422 163 V N 1.798 121.716 119.914 0.007 0.000 2.250 163 V HA -0.283 3.837 4.120 -0.000 0.000 0.250 163 V C 2.522 178.635 176.094 0.031 0.000 1.060 163 V CA 1.752 64.067 62.300 0.025 0.000 1.030 163 V CB -0.666 31.181 31.823 0.040 0.000 0.643 163 V HN 0.380 nan 8.190 nan 0.000 0.445 164 R N -0.100 120.414 120.500 0.024 0.000 2.083 164 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 164 R C 2.433 178.749 176.300 0.026 0.000 1.137 164 R CA 1.900 58.021 56.100 0.034 0.000 0.951 164 R CB -0.461 29.846 30.300 0.012 0.000 0.851 164 R HN 0.512 nan 8.270 nan 0.000 0.434 165 K N 0.328 120.736 120.400 0.013 0.000 1.991 165 K HA -0.129 4.191 4.320 -0.000 0.000 0.212 165 K C 1.998 178.608 176.600 0.017 0.000 1.049 165 K CA 2.109 58.405 56.287 0.014 0.000 0.932 165 K CB -0.096 32.410 32.500 0.010 0.000 0.717 165 K HN 0.070 nan 8.250 nan 0.000 0.441 166 T N 1.926 116.490 114.554 0.016 0.000 2.759 166 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 166 T C 1.810 176.522 174.700 0.020 0.000 1.042 166 T CA 1.356 63.466 62.100 0.017 0.000 1.140 166 T CB -0.175 68.703 68.868 0.017 0.000 0.864 166 T HN 0.156 nan 8.240 nan 0.000 0.455 167 L N 0.552 121.791 121.223 0.026 0.000 2.017 167 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 167 L C 2.152 179.036 176.870 0.023 0.000 1.073 167 L CA 1.207 56.064 54.840 0.028 0.000 0.745 167 L CB -1.050 41.034 42.059 0.040 0.000 0.894 167 L HN 0.557 nan 8.230 nan 0.000 0.432 168 G N 1.039 109.853 108.800 0.023 0.000 2.249 168 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.273 168 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.273 168 G C 0.056 174.964 174.900 0.014 0.000 1.036 168 G CA 0.713 45.824 45.100 0.017 0.000 0.824 168 G HN 0.541 nan 8.290 nan 0.000 0.504 169 I N -4.512 116.071 120.570 0.020 0.000 2.894 169 I HA 0.728 4.898 4.170 -0.000 0.000 0.302 169 I C 0.078 176.209 176.117 0.024 0.000 1.188 169 I CA -1.912 59.398 61.300 0.016 0.000 1.014 169 I CB 1.481 39.493 38.000 0.020 0.000 1.242 169 I HN -0.060 nan 8.210 nan 0.000 0.430 170 R N 2.428 122.936 120.500 0.013 0.000 2.489 170 R HA 0.369 4.709 4.340 -0.000 0.000 0.287 170 R C 0.243 176.569 176.300 0.043 0.000 1.053 170 R CA 0.367 56.480 56.100 0.023 0.000 1.036 170 R CB 0.853 31.152 30.300 -0.002 0.000 0.966 170 R HN 0.897 nan 8.270 nan 0.000 0.432 171 T N -1.252 113.335 114.554 0.056 0.000 2.678 171 T HA 0.278 4.628 4.350 -0.000 0.000 0.260 171 T C 1.191 175.876 174.700 -0.026 0.000 0.932 171 T CA -0.911 61.208 62.100 0.033 0.000 1.043 171 T CB 0.550 69.474 68.868 0.094 0.000 1.413 171 T HN 0.557 nan 8.240 nan 0.000 0.568 172 I N -0.663 119.804 120.570 -0.172 0.000 2.439 172 I HA 0.077 4.247 4.170 -0.000 0.000 0.251 172 I C 1.734 177.695 176.117 -0.259 0.000 1.139 172 I CA 1.004 62.114 61.300 -0.316 0.000 1.438 172 I CB -0.207 37.395 38.000 -0.663 0.000 1.085 172 I HN 0.629 nan 8.210 nan 0.000 0.427 173 F N 1.070 120.998 119.950 -0.037 0.000 2.408 173 F HA -0.139 4.388 4.527 -0.000 0.000 0.300 173 F C 1.775 177.576 175.800 0.001 0.000 1.090 173 F CA 0.658 58.663 58.000 0.008 0.000 1.427 173 F CB -0.414 38.605 39.000 0.032 0.000 1.070 173 F HN 0.168 nan 8.300 nan 0.000 0.549 174 N N 0.850 119.639 118.700 0.148 0.000 2.421 174 N HA 0.072 4.812 4.740 -0.000 0.000 0.201 174 N C 1.123 176.670 175.510 0.062 0.000 1.198 174 N CA 0.717 53.824 53.050 0.094 0.000 0.838 174 N CB 0.131 38.658 38.487 0.066 0.000 1.011 174 N HN 0.495 nan 8.380 nan 0.000 0.463 175 I N -4.769 115.825 120.570 0.041 0.000 4.620 175 I HA 0.194 4.364 4.170 -0.000 0.000 0.347 175 I C 0.720 176.859 176.117 0.037 0.000 1.302 175 I CA -0.084 61.223 61.300 0.012 0.000 1.277 175 I CB -0.023 37.926 38.000 -0.084 0.000 1.566 175 I HN -0.180 nan 8.210 nan 0.000 0.547 176 L N 1.533 122.797 121.223 0.069 0.000 2.416 176 L HA 0.370 4.710 4.340 -0.000 0.000 0.216 176 L C 2.585 179.534 176.870 0.131 0.000 1.098 176 L CA 1.161 56.062 54.840 0.103 0.000 0.840 176 L CB -0.254 41.883 42.059 0.130 0.000 0.981 176 L HN 0.395 nan 8.230 nan 0.000 0.462 177 G N 1.824 110.692 108.800 0.112 0.000 2.476 177 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 177 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 177 G C -0.486 174.534 174.900 0.200 0.000 1.164 177 G CA 0.958 46.121 45.100 0.105 0.000 0.768 177 G HN 0.295 nan 8.290 nan 0.000 0.560 178 P HA -0.005 nan 4.420 nan 0.000 0.225 178 P C 1.487 178.932 177.300 0.242 0.000 1.148 178 P CA 0.788 64.005 63.100 0.195 0.000 0.779 178 P CB -0.064 31.706 31.700 0.116 0.000 0.780 179 L N -0.290 121.077 121.223 0.239 0.000 2.592 179 L HA 0.115 4.455 4.340 -0.000 0.000 0.227 179 L C 1.287 178.312 176.870 0.258 0.000 1.127 179 L CA 0.779 55.803 54.840 0.308 0.000 0.884 179 L CB -0.526 41.686 42.059 0.255 0.000 1.065 179 L HN 0.037 nan 8.230 nan 0.000 0.457 180 T N -4.478 110.227 114.554 0.251 0.000 3.308 180 T HA 0.129 4.479 4.350 -0.000 0.000 0.270 180 T C 0.296 175.057 174.700 0.102 0.000 0.992 180 T CA -0.589 61.634 62.100 0.206 0.000 0.931 180 T CB -0.605 68.388 68.868 0.209 0.000 1.142 180 T HN 0.042 nan 8.240 nan 0.000 0.525 181 N N 2.920 121.633 118.700 0.021 0.000 2.365 181 N HA 0.095 4.835 4.740 -0.000 0.000 0.265 181 N C -1.675 173.664 175.510 -0.284 0.000 1.288 181 N CA -1.232 51.675 53.050 -0.238 0.000 0.869 181 N CB 0.849 39.312 38.487 -0.040 0.000 1.071 181 N HN 0.074 nan 8.380 nan 0.000 0.480 182 P HA -0.055 nan 4.420 nan 0.000 0.228 182 P C -0.084 177.079 177.300 -0.228 0.000 1.151 182 P CA 0.803 63.696 63.100 -0.346 0.000 0.770 182 P CB 0.297 31.676 31.700 -0.536 0.000 0.786 183 A N -1.208 121.480 122.820 -0.220 0.000 2.348 183 A HA 0.204 4.524 4.320 -0.000 0.000 0.224 183 A C 0.852 178.386 177.584 -0.084 0.000 1.227 183 A CA 0.221 52.179 52.037 -0.133 0.000 0.885 183 A CB -0.891 18.030 19.000 -0.132 0.000 0.933 183 A HN 0.082 nan 8.150 nan 0.000 0.506 184 N N -1.587 117.058 118.700 -0.093 0.000 2.747 184 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 184 N C 0.117 175.600 175.510 -0.045 0.000 1.107 184 N CA 0.773 53.771 53.050 -0.085 0.000 0.707 184 N CB -1.768 36.662 38.487 -0.094 0.000 1.054 184 N HN 0.822 nan 8.380 nan 0.000 0.555 185 A N 0.267 123.091 122.820 0.007 0.000 2.584 185 A HA 0.060 4.380 4.320 -0.000 0.000 0.239 185 A C 1.339 178.991 177.584 0.113 0.000 1.043 185 A CA 0.474 52.562 52.037 0.084 0.000 0.756 185 A CB 0.353 19.418 19.000 0.108 0.000 0.963 185 A HN 0.286 nan 8.150 nan 0.000 0.511 186 K N 1.081 121.518 120.400 0.062 0.000 2.400 186 K HA 0.076 4.396 4.320 -0.000 0.000 0.194 186 K C -0.799 175.624 176.600 -0.294 0.000 1.033 186 K CA 0.819 57.016 56.287 -0.151 0.000 1.021 186 K CB -0.002 32.251 32.500 -0.413 0.000 0.808 186 K HN 0.733 nan 8.250 nan 0.000 0.505 187 Y N 0.501 120.892 120.300 0.150 0.000 2.409 187 Y HA 0.463 5.013 4.550 -0.000 0.000 0.343 187 Y C 0.051 176.000 175.900 0.081 0.000 0.973 187 Y CA -1.164 56.995 58.100 0.098 0.000 1.064 187 Y CB 1.849 40.342 38.460 0.055 0.000 1.207 187 Y HN -0.106 nan 8.280 nan 0.000 0.452 188 Q N 2.663 122.552 119.800 0.148 0.000 2.438 188 Q HA 0.478 4.818 4.340 -0.000 0.000 0.272 188 Q C -2.512 173.508 176.000 0.034 0.000 0.994 188 Q CA -0.763 55.087 55.803 0.079 0.000 0.887 188 Q CB 2.090 30.848 28.738 0.032 0.000 1.432 188 Q HN 0.879 nan 8.270 nan 0.000 0.392 189 L N 5.096 126.351 121.223 0.053 0.000 2.272 189 L HA 0.624 4.964 4.340 -0.000 0.000 0.289 189 L C -1.317 175.571 176.870 0.029 0.000 1.032 189 L CA -0.606 54.263 54.840 0.047 0.000 0.810 189 L CB 1.308 43.402 42.059 0.059 0.000 1.205 189 L HN 0.951 nan 8.230 nan 0.000 0.422 190 M N 4.784 124.391 119.600 0.013 0.000 2.253 190 M HA 0.515 4.995 4.480 -0.000 0.000 0.314 190 M C -0.395 175.932 176.300 0.045 0.000 1.019 190 M CA -0.451 54.860 55.300 0.019 0.000 0.932 190 M CB 1.650 34.236 32.600 -0.023 0.000 1.606 190 M HN 0.642 nan 8.290 nan 0.000 0.430 191 G N 3.701 112.539 108.800 0.063 0.000 2.348 191 G HA2 0.599 4.559 3.960 -0.000 0.000 0.312 191 G HA3 0.599 4.559 3.960 -0.000 0.000 0.312 191 G C -1.326 173.642 174.900 0.113 0.000 1.126 191 G CA -0.436 44.718 45.100 0.089 0.000 0.865 191 G HN 0.588 nan 8.290 nan 0.000 0.474 192 V N 3.232 123.232 119.914 0.142 0.000 2.555 192 V HA 0.271 4.391 4.120 -0.000 0.000 0.302 192 V C 0.729 176.967 176.094 0.241 0.000 1.038 192 V CA -0.620 61.758 62.300 0.131 0.000 0.887 192 V CB 1.540 33.403 31.823 0.067 0.000 0.991 192 V HN 0.810 nan 8.190 nan 0.000 0.434 193 F N 2.154 122.211 119.950 0.178 0.000 2.661 193 F HA 0.233 4.760 4.527 -0.000 0.000 0.298 193 F C 0.920 176.953 175.800 0.388 0.000 1.137 193 F CA 0.334 58.474 58.000 0.234 0.000 1.454 193 F CB -0.197 38.877 39.000 0.124 0.000 1.103 193 F HN 0.466 nan 8.300 nan 0.000 0.577 194 S N -0.764 114.821 115.700 -0.192 0.000 2.661 194 S HA 0.437 4.907 4.470 -0.000 0.000 0.285 194 S C 0.275 174.509 174.600 -0.610 0.000 1.138 194 S CA -0.956 57.059 58.200 -0.309 0.000 0.855 194 S CB 2.038 65.001 63.200 -0.396 0.000 1.136 194 S HN 0.176 nan 8.310 nan 0.000 0.484 195 K N 0.125 119.981 120.400 -0.907 0.000 2.186 195 K HA 0.022 4.342 4.320 -0.000 0.000 0.202 195 K C 0.845 177.193 176.600 -0.418 0.000 1.052 195 K CA 1.190 57.033 56.287 -0.740 0.000 0.965 195 K CB -0.329 31.708 32.500 -0.772 0.000 0.746 195 K HN 0.577 nan 8.250 nan 0.000 0.457 196 D N 0.357 120.515 120.400 -0.403 0.000 2.097 196 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 196 D C 1.760 177.854 176.300 -0.343 0.000 0.989 196 D CA 1.146 54.930 54.000 -0.360 0.000 0.827 196 D CB -0.038 40.519 40.800 -0.406 0.000 0.966 196 D HN 0.208 nan 8.370 nan 0.000 0.456 197 H N -0.169 118.721 119.070 -0.300 0.000 2.521 197 H HA -0.006 4.550 4.556 -0.000 0.000 0.286 197 H C 2.110 177.332 175.328 -0.176 0.000 1.034 197 H CA 0.372 56.266 56.048 -0.258 0.000 1.278 197 H CB -0.081 29.443 29.762 -0.396 0.000 1.386 197 H HN 0.203 nan 8.280 nan 0.000 0.567 198 L N 0.536 121.710 121.223 -0.081 0.000 2.156 198 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 198 L C 2.025 178.875 176.870 -0.033 0.000 1.095 198 L CA 1.366 56.186 54.840 -0.033 0.000 0.770 198 L CB -0.038 41.998 42.059 -0.038 0.000 0.914 198 L HN 0.133 nan 8.230 nan 0.000 0.439 199 D N -0.192 120.161 120.400 -0.078 0.000 2.120 199 D HA -0.178 4.462 4.640 -0.000 0.000 0.202 199 D C 2.114 178.389 176.300 -0.042 0.000 0.972 199 D CA 0.895 54.857 54.000 -0.064 0.000 0.837 199 D CB 0.022 40.763 40.800 -0.099 0.000 0.989 199 D HN 0.217 nan 8.370 nan 0.000 0.469 200 L N 0.421 121.611 121.223 -0.056 0.000 2.012 200 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 200 L C 2.187 179.068 176.870 0.019 0.000 1.073 200 L CA 1.615 56.440 54.840 -0.026 0.000 0.748 200 L CB -0.502 41.534 42.059 -0.039 0.000 0.891 200 L HN 0.118 nan 8.230 nan 0.000 0.431 201 L N -0.885 120.358 121.223 0.033 0.000 2.240 201 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 201 L C 2.577 179.476 176.870 0.050 0.000 1.106 201 L CA 0.948 55.816 54.840 0.047 0.000 0.793 201 L CB -0.678 41.405 42.059 0.040 0.000 0.927 201 L HN 0.470 nan 8.230 nan 0.000 0.446 202 S N -0.128 115.595 115.700 0.039 0.000 2.357 202 S HA -0.156 4.314 4.470 -0.000 0.000 0.221 202 S C 1.920 176.575 174.600 0.091 0.000 1.031 202 S CA 0.597 58.830 58.200 0.053 0.000 0.982 202 S CB -0.285 62.941 63.200 0.043 0.000 0.853 202 S HN 0.309 nan 8.310 nan 0.000 0.458 203 K N 1.286 121.722 120.400 0.061 0.000 2.152 203 K HA 0.018 4.338 4.320 -0.000 0.000 0.206 203 K C 2.371 179.053 176.600 0.137 0.000 1.048 203 K CA 1.441 57.769 56.287 0.069 0.000 0.933 203 K CB -0.253 32.255 32.500 0.012 0.000 0.721 203 K HN 0.377 nan 8.250 nan 0.000 0.447 204 S N 0.660 116.430 115.700 0.117 0.000 2.377 204 S HA -0.042 4.428 4.470 -0.000 0.000 0.223 204 S C 2.115 176.827 174.600 0.187 0.000 1.030 204 S CA 0.886 59.166 58.200 0.134 0.000 0.970 204 S CB -0.051 63.211 63.200 0.103 0.000 0.830 204 S HN 0.404 nan 8.310 nan 0.000 0.473 205 A N 0.817 123.751 122.820 0.191 0.000 1.940 205 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 205 A C 1.882 179.647 177.584 0.301 0.000 1.176 205 A CA 1.611 53.808 52.037 0.267 0.000 0.631 205 A CB -1.058 17.976 19.000 0.058 0.000 0.814 205 A HN 0.579 nan 8.150 nan 0.000 0.446 206 Y N 0.919 121.295 120.300 0.126 0.000 2.241 206 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 206 Y C 1.587 177.547 175.900 0.100 0.000 1.166 206 Y CA 2.256 60.419 58.100 0.104 0.000 1.203 206 Y CB -0.066 38.431 38.460 0.062 0.000 0.977 206 Y HN 0.477 nan 8.280 nan 0.000 0.529 207 E N -0.752 119.521 120.200 0.122 0.000 2.437 207 E HA 0.083 4.433 4.350 -0.000 0.000 0.195 207 E C 0.342 176.946 176.600 0.008 0.000 1.029 207 E CA -0.138 56.279 56.400 0.028 0.000 0.948 207 E CB 0.246 30.014 29.700 0.113 0.000 1.082 207 E HN 0.256 nan 8.360 nan 0.000 0.456 208 L N 0.426 121.669 121.223 0.034 0.000 2.808 208 L HA 0.138 4.478 4.340 -0.000 0.000 0.246 208 L C -0.179 176.487 176.870 -0.339 0.000 1.153 208 L CA 0.215 55.013 54.840 -0.071 0.000 0.956 208 L CB -0.268 41.845 42.059 0.090 0.000 1.270 208 L HN 0.053 nan 8.230 nan 0.000 0.528 209 D N -0.351 119.904 120.400 -0.242 0.000 2.848 209 D HA -0.268 4.372 4.640 -0.000 0.000 0.245 209 D C -0.548 175.514 176.300 -0.396 0.000 1.122 209 D CA 0.539 54.369 54.000 -0.284 0.000 0.769 209 D CB -1.194 39.453 40.800 -0.255 0.000 1.025 209 D HN 0.078 nan 8.370 nan 0.000 0.423 210 F N 0.241 120.107 119.950 -0.139 0.000 2.470 210 F HA 0.490 5.017 4.527 -0.000 0.000 0.329 210 F C 1.785 177.458 175.800 -0.212 0.000 1.072 210 F CA -1.001 56.899 58.000 -0.167 0.000 0.989 210 F CB 1.062 39.991 39.000 -0.119 0.000 1.193 210 F HN -0.151 nan 8.300 nan 0.000 0.481 211 N N 0.826 119.442 118.700 -0.141 0.000 2.197 211 N HA -0.022 4.718 4.740 -0.000 0.000 0.184 211 N C -0.125 175.316 175.510 -0.116 0.000 1.030 211 N CA 0.931 53.851 53.050 -0.218 0.000 0.851 211 N CB 0.023 38.213 38.487 -0.495 0.000 1.003 211 N HN 0.390 nan 8.380 nan 0.000 0.430 212 K N 0.149 120.456 120.400 -0.155 0.000 2.581 212 K HA 0.485 4.805 4.320 -0.000 0.000 0.249 212 K C -1.954 174.641 176.600 -0.008 0.000 0.966 212 K CA -0.349 55.936 56.287 -0.003 0.000 0.811 212 K CB 1.382 33.947 32.500 0.109 0.000 1.223 212 K HN 0.032 nan 8.250 nan 0.000 0.438 213 I N 5.789 126.325 120.570 -0.056 0.000 2.534 213 I HA 0.515 4.685 4.170 -0.000 0.000 0.288 213 I C -1.536 174.545 176.117 -0.060 0.000 1.077 213 I CA -0.860 60.336 61.300 -0.173 0.000 1.051 213 I CB 1.068 38.706 38.000 -0.603 0.000 1.234 213 I HN 0.682 nan 8.210 nan 0.000 0.425 214 I N 7.774 128.342 120.570 -0.003 0.000 2.378 214 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 214 I C -1.118 175.016 176.117 0.028 0.000 0.992 214 I CA -0.781 60.555 61.300 0.060 0.000 1.154 214 I CB 1.762 39.846 38.000 0.140 0.000 1.315 214 I HN 0.384 nan 8.210 nan 0.000 0.448 215 L N 7.308 128.555 121.223 0.041 0.000 2.334 215 L HA 0.666 5.006 4.340 -0.000 0.000 0.276 215 L C -0.232 176.690 176.870 0.086 0.000 1.014 215 L CA -0.657 54.210 54.840 0.045 0.000 0.815 215 L CB 1.868 43.948 42.059 0.035 0.000 1.268 215 L HN 0.401 nan 8.230 nan 0.000 0.428 216 V N 0.363 120.337 119.914 0.100 0.000 2.876 216 V HA 0.676 4.796 4.120 -0.000 0.000 0.312 216 V C -1.779 174.433 176.094 0.196 0.000 1.085 216 V CA -0.795 61.584 62.300 0.132 0.000 0.945 216 V CB 1.894 33.762 31.823 0.075 0.000 1.017 216 V HN 0.657 nan 8.190 nan 0.000 0.428 217 Y N 2.847 123.217 120.300 0.117 0.000 2.331 217 Y HA 0.860 5.410 4.550 -0.000 0.000 0.326 217 Y C -0.006 175.998 175.900 0.173 0.000 1.020 217 Y CA -0.020 58.156 58.100 0.127 0.000 1.136 217 Y CB 1.685 40.205 38.460 0.100 0.000 1.157 217 Y HN 1.184 nan 8.280 nan 0.000 0.444 218 G N 4.470 112.953 108.800 -0.528 0.000 2.473 218 G HA2 0.449 4.409 3.960 -0.000 0.000 0.321 218 G HA3 0.449 4.409 3.960 -0.000 0.000 0.321 218 G C -1.241 173.330 174.900 -0.548 0.000 1.200 218 G CA -0.989 43.887 45.100 -0.373 0.000 0.963 218 G HN 0.693 nan 8.290 nan 0.000 0.483 219 E N 0.781 120.849 120.200 -0.220 0.000 2.390 219 E HA 0.142 4.492 4.350 -0.000 0.000 0.261 219 E C -1.753 174.786 176.600 -0.102 0.000 1.076 219 E CA -1.320 55.013 56.400 -0.113 0.000 0.905 219 E CB 1.572 31.281 29.700 0.014 0.000 0.984 219 E HN 0.269 nan 8.360 nan 0.000 0.427 220 P HA 0.138 nan 4.420 nan 0.000 0.241 220 P C -0.368 176.951 177.300 0.033 0.000 1.783 220 P CA -0.045 63.055 63.100 0.000 0.000 1.052 220 P CB 0.067 31.770 31.700 0.006 0.000 1.594 221 G N 0.411 109.175 108.800 -0.060 0.000 2.867 221 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.182 221 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.182 221 G C -0.940 173.994 174.900 0.057 0.000 1.029 221 G CA -0.516 44.637 45.100 0.089 0.000 1.093 221 G HN 0.475 nan 8.290 nan 0.000 0.585 222 I N -0.044 120.469 120.570 -0.094 0.000 2.802 222 I HA 0.558 4.727 4.170 -0.000 0.000 0.298 222 I C -0.789 175.339 176.117 0.018 0.000 1.176 222 I CA -1.296 60.013 61.300 0.016 0.000 1.025 222 I CB 1.954 39.956 38.000 0.004 0.000 1.243 222 I HN 0.184 nan 8.210 nan 0.000 0.424 223 D N 5.832 126.311 120.400 0.131 0.000 3.134 223 D HA 0.267 4.907 4.640 -0.000 0.000 0.248 223 D C -0.431 175.931 176.300 0.102 0.000 1.273 223 D CA -0.011 54.078 54.000 0.147 0.000 0.904 223 D CB 0.148 41.066 40.800 0.196 0.000 1.089 223 D HN 0.407 nan 8.370 nan 0.000 0.478 224 E N -0.704 119.544 120.200 0.079 0.000 2.449 224 E HA 0.268 4.618 4.350 -0.000 0.000 0.278 224 E C -0.479 176.166 176.600 0.075 0.000 0.992 224 E CA -1.107 55.343 56.400 0.084 0.000 0.807 224 E CB 2.137 31.953 29.700 0.192 0.000 1.350 224 E HN -0.081 nan 8.360 nan 0.000 0.462 225 V N 1.477 121.430 119.914 0.065 0.000 2.599 225 V HA -0.007 4.113 4.120 -0.000 0.000 0.300 225 V C 0.895 177.077 176.094 0.146 0.000 1.034 225 V CA 0.155 62.500 62.300 0.076 0.000 1.115 225 V CB 0.874 32.721 31.823 0.040 0.000 0.934 225 V HN 0.612 nan 8.190 nan 0.000 0.485 226 S N 7.542 123.291 115.700 0.082 0.000 2.525 226 S HA 0.120 4.590 4.470 -0.000 0.000 0.285 226 S C -0.741 173.903 174.600 0.074 0.000 1.283 226 S CA -0.794 57.435 58.200 0.048 0.000 1.072 226 S CB 0.667 63.862 63.200 -0.008 0.000 0.867 226 S HN 0.751 nan 8.310 nan 0.000 0.492 227 P HA 0.077 nan 4.420 nan 0.000 0.240 227 P C 1.122 178.377 177.300 -0.075 0.000 1.190 227 P CA 0.440 63.499 63.100 -0.068 0.000 0.781 227 P CB -0.103 31.341 31.700 -0.426 0.000 0.931 228 I N -5.186 115.343 120.570 -0.068 0.000 3.790 228 I HA 0.459 4.629 4.170 -0.000 0.000 0.305 228 I C 1.018 177.121 176.117 -0.024 0.000 1.253 228 I CA 0.222 61.488 61.300 -0.057 0.000 1.355 228 I CB 0.292 38.250 38.000 -0.071 0.000 1.137 228 I HN -0.130 nan 8.210 nan 0.000 0.435 229 G N 1.131 109.925 108.800 -0.010 0.000 3.453 229 G HA2 0.247 4.207 3.960 -0.000 0.000 0.165 229 G HA3 0.247 4.207 3.960 -0.000 0.000 0.165 229 G C -1.134 173.761 174.900 -0.010 0.000 1.220 229 G CA -0.521 44.577 45.100 -0.004 0.000 1.305 229 G HN 0.122 nan 8.290 nan 0.000 0.695 230 N N 1.224 119.918 118.700 -0.009 0.000 2.529 230 N HA 0.466 5.206 4.740 -0.000 0.000 0.278 230 N C -0.924 174.555 175.510 -0.052 0.000 1.146 230 N CA 0.570 53.580 53.050 -0.066 0.000 0.980 230 N CB 1.455 39.909 38.487 -0.055 0.000 1.124 230 N HN 0.294 nan 8.380 nan 0.000 0.458 231 T N 1.816 116.274 114.554 -0.161 0.000 2.861 231 T HA 0.501 4.851 4.350 -0.000 0.000 0.287 231 T C -0.654 173.918 174.700 -0.212 0.000 1.003 231 T CA -0.410 61.646 62.100 -0.073 0.000 0.977 231 T CB 0.630 69.468 68.868 -0.050 0.000 0.996 231 T HN 0.182 nan 8.240 nan 0.000 0.448 232 F N 3.537 123.548 119.950 0.102 0.000 2.482 232 F HA 0.702 5.229 4.527 -0.000 0.000 0.331 232 F C 0.289 176.145 175.800 0.095 0.000 1.115 232 F CA -1.048 57.017 58.000 0.108 0.000 0.955 232 F CB 1.592 40.689 39.000 0.162 0.000 1.136 232 F HN 0.401 nan 8.300 nan 0.000 0.452 233 M N 2.080 121.798 119.600 0.196 0.000 2.531 233 M HA 0.639 5.119 4.480 -0.000 0.000 0.286 233 M C -1.788 174.597 176.300 0.141 0.000 1.232 233 M CA -1.003 54.386 55.300 0.148 0.000 0.877 233 M CB 2.772 35.421 32.600 0.081 0.000 1.726 233 M HN 0.218 nan 8.290 nan 0.000 0.463 234 K N 3.184 123.656 120.400 0.121 0.000 2.394 234 K HA 0.583 4.903 4.320 -0.000 0.000 0.260 234 K C -1.167 175.501 176.600 0.113 0.000 0.967 234 K CA -0.274 56.078 56.287 0.107 0.000 0.855 234 K CB 1.996 34.544 32.500 0.081 0.000 1.101 234 K HN 0.799 nan 8.250 nan 0.000 0.433 235 I N 3.212 123.866 120.570 0.139 0.000 2.312 235 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 235 I C -0.051 176.143 176.117 0.127 0.000 1.031 235 I CA -0.895 60.500 61.300 0.158 0.000 1.293 235 I CB 1.019 39.152 38.000 0.223 0.000 1.403 235 I HN 0.038 nan 8.210 nan 0.000 0.484 236 V N 6.485 126.461 119.914 0.102 0.000 2.347 236 V HA 0.436 4.556 4.120 -0.000 0.000 0.280 236 V C 0.203 176.364 176.094 0.111 0.000 1.021 236 V CA -0.142 62.233 62.300 0.125 0.000 0.847 236 V CB 1.282 33.164 31.823 0.100 0.000 0.990 236 V HN 0.937 nan 8.190 nan 0.000 0.444 237 S N 4.602 120.386 115.700 0.140 0.000 2.806 237 S HA 0.561 5.031 4.470 -0.000 0.000 0.306 237 S C 0.599 175.239 174.600 0.068 0.000 1.167 237 S CA -0.948 57.303 58.200 0.084 0.000 0.847 237 S CB 1.806 65.051 63.200 0.074 0.000 1.216 237 S HN 0.330 nan 8.310 nan 0.000 0.532 238 K N 1.334 121.741 120.400 0.011 0.000 2.063 238 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 238 K C 2.185 178.833 176.600 0.080 0.000 1.048 238 K CA 1.841 58.115 56.287 -0.023 0.000 0.928 238 K CB -0.487 32.000 32.500 -0.021 0.000 0.713 238 K HN 0.775 nan 8.250 nan 0.000 0.442 239 R N 0.270 120.831 120.500 0.101 0.000 2.285 239 R HA 0.030 4.370 4.340 -0.000 0.000 0.213 239 R C 1.041 177.452 176.300 0.185 0.000 1.068 239 R CA 0.953 57.127 56.100 0.123 0.000 1.004 239 R CB -0.069 30.279 30.300 0.080 0.000 0.873 239 R HN 0.184 nan 8.270 nan 0.000 0.467 240 G N 0.642 109.615 108.800 0.289 0.000 2.291 240 G HA2 0.113 4.073 3.960 -0.000 0.000 0.249 240 G HA3 0.113 4.073 3.960 -0.000 0.000 0.249 240 G C -1.547 173.479 174.900 0.212 0.000 1.340 240 G CA -0.715 44.549 45.100 0.273 0.000 1.017 240 G HN 0.067 nan 8.290 nan 0.000 0.470 241 I N 1.522 122.133 120.570 0.069 0.000 2.439 241 I HA 0.408 4.578 4.170 -0.000 0.000 0.283 241 I C -0.252 175.899 176.117 0.057 0.000 1.023 241 I CA -0.411 60.930 61.300 0.068 0.000 1.100 241 I CB 1.811 39.815 38.000 0.007 0.000 1.238 241 I HN 0.641 nan 8.210 nan 0.000 0.445 242 E N 6.054 126.306 120.200 0.087 0.000 2.166 242 E HA 0.366 4.716 4.350 -0.000 0.000 0.275 242 E C -0.847 175.811 176.600 0.096 0.000 0.941 242 E CA -0.556 55.895 56.400 0.086 0.000 0.784 242 E CB 1.495 31.257 29.700 0.104 0.000 1.115 242 E HN 0.485 nan 8.360 nan 0.000 0.399 243 E N 2.013 122.264 120.200 0.084 0.000 2.266 243 E HA 0.377 4.727 4.350 -0.000 0.000 0.277 243 E C -1.315 175.345 176.600 0.099 0.000 1.018 243 E CA -0.566 55.894 56.400 0.100 0.000 0.840 243 E CB 1.807 31.565 29.700 0.097 0.000 1.082 243 E HN 0.234 nan 8.360 nan 0.000 0.395 244 V N 3.601 123.578 119.914 0.104 0.000 2.532 244 V HA 0.222 4.342 4.120 -0.000 0.000 0.294 244 V C -0.400 175.689 176.094 -0.007 0.000 1.036 244 V CA -0.962 61.380 62.300 0.070 0.000 0.876 244 V CB 1.546 33.443 31.823 0.123 0.000 1.012 244 V HN 0.544 nan 8.190 nan 0.000 0.432 245 K N 3.688 124.041 120.400 -0.079 0.000 2.118 245 K HA 0.796 5.116 4.320 -0.000 0.000 0.264 245 K C -1.454 175.010 176.600 -0.226 0.000 1.000 245 K CA -0.559 55.558 56.287 -0.282 0.000 0.929 245 K CB 1.465 33.810 32.500 -0.258 0.000 1.021 245 K HN 0.502 nan 8.250 nan 0.000 0.463 246 L N 2.914 123.941 121.223 -0.326 0.000 2.641 246 L HA 0.313 4.653 4.340 -0.000 0.000 0.261 246 L C -1.806 174.917 176.870 -0.244 0.000 0.926 246 L CA -0.381 54.310 54.840 -0.249 0.000 0.917 246 L CB 1.803 43.697 42.059 -0.275 0.000 1.361 246 L HN 0.766 nan 8.230 nan 0.000 0.417 247 N N 2.441 121.022 118.700 -0.198 0.000 2.456 247 N HA 0.378 5.118 4.740 -0.000 0.000 0.296 247 N C 0.774 176.219 175.510 -0.109 0.000 1.102 247 N CA -0.003 52.969 53.050 -0.130 0.000 0.924 247 N CB 2.143 40.573 38.487 -0.095 0.000 1.186 247 N HN 0.512 nan 8.380 nan 0.000 0.492 248 V N 2.515 122.433 119.914 0.007 0.000 2.278 248 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 248 V C 1.944 178.101 176.094 0.105 0.000 1.062 248 V CA 3.049 65.445 62.300 0.159 0.000 1.038 248 V CB -1.168 30.728 31.823 0.122 0.000 0.646 248 V HN 1.000 nan 8.190 nan 0.000 0.447 249 T N -3.099 111.458 114.554 0.004 0.000 2.996 249 T HA -0.198 4.152 4.350 -0.000 0.000 0.271 249 T C 1.456 176.116 174.700 -0.066 0.000 1.126 249 T CA 1.466 63.553 62.100 -0.022 0.000 1.103 249 T CB -0.691 68.160 68.868 -0.029 0.000 0.870 249 T HN 0.584 nan 8.240 nan 0.000 0.528 250 D N 0.702 121.013 120.400 -0.149 0.000 2.219 250 D HA 0.021 4.661 4.640 -0.000 0.000 0.205 250 D C 1.251 177.413 176.300 -0.229 0.000 0.970 250 D CA 0.604 54.474 54.000 -0.216 0.000 0.851 250 D CB -0.408 40.208 40.800 -0.306 0.000 0.943 250 D HN 0.475 nan 8.370 nan 0.000 0.488 251 F N 0.189 120.083 119.950 -0.093 0.000 2.604 251 F HA 0.134 4.661 4.527 -0.000 0.000 0.298 251 F C 2.047 177.676 175.800 -0.285 0.000 1.131 251 F CA 0.862 58.757 58.000 -0.175 0.000 1.457 251 F CB -0.123 38.690 39.000 -0.311 0.000 1.095 251 F HN 0.058 nan 8.300 nan 0.000 0.574 252 G N 0.771 109.535 108.800 -0.060 0.000 2.144 252 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 252 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 252 G C 0.271 175.109 174.900 -0.102 0.000 0.988 252 G CA 0.155 45.214 45.100 -0.067 0.000 0.659 252 G HN 0.461 nan 8.290 nan 0.000 0.522 253 I N -2.695 117.796 120.570 -0.130 0.000 3.170 253 I HA 0.900 5.070 4.170 -0.000 0.000 0.312 253 I C 0.165 176.266 176.117 -0.028 0.000 1.085 253 I CA -1.275 59.971 61.300 -0.089 0.000 0.999 253 I CB 1.861 39.773 38.000 -0.147 0.000 1.233 253 I HN -0.042 nan 8.210 nan 0.000 0.467 254 S N 1.871 117.571 115.700 0.000 0.000 2.616 254 S HA 0.491 4.961 4.470 -0.000 0.000 0.277 254 S C -2.388 172.220 174.600 0.012 0.000 1.234 254 S CA -0.851 57.354 58.200 0.009 0.000 1.028 254 S CB 0.811 64.022 63.200 0.020 0.000 0.988 254 S HN 0.503 nan 8.310 nan 0.000 0.522 255 P HA 0.072 nan 4.420 nan 0.000 0.266 255 P C -0.905 176.378 177.300 -0.028 0.000 1.186 255 P CA 0.389 63.481 63.100 -0.014 0.000 0.767 255 P CB 0.189 31.874 31.700 -0.024 0.000 0.820 256 I N 4.428 124.963 120.570 -0.058 0.000 2.392 256 I HA 0.290 4.460 4.170 -0.000 0.000 0.295 256 I C -1.917 174.079 176.117 -0.201 0.000 0.985 256 I CA -2.647 58.584 61.300 -0.115 0.000 1.221 256 I CB 1.572 39.523 38.000 -0.081 0.000 1.366 256 I HN 0.185 nan 8.210 nan 0.000 0.467 257 P HA 0.062 nan 4.420 nan 0.000 0.276 257 P C 0.850 178.000 177.300 -0.250 0.000 1.264 257 P CA -0.174 62.775 63.100 -0.251 0.000 0.769 257 P CB 1.297 32.828 31.700 -0.282 0.000 0.840 258 I N 3.433 123.881 120.570 -0.203 0.000 2.248 258 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 258 I C 1.636 177.649 176.117 -0.172 0.000 1.107 258 I CA 1.776 62.950 61.300 -0.210 0.000 1.373 258 I CB -0.918 36.984 38.000 -0.163 0.000 1.055 258 I HN 0.323 nan 8.210 nan 0.000 0.418 259 E N 0.662 120.780 120.200 -0.137 0.000 2.171 259 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 259 E C 1.815 178.356 176.600 -0.098 0.000 0.997 259 E CA 1.104 57.443 56.400 -0.102 0.000 0.810 259 E CB -0.156 29.494 29.700 -0.084 0.000 0.738 259 E HN 0.298 nan 8.360 nan 0.000 0.467 260 K N -0.169 120.153 120.400 -0.131 0.000 2.487 260 K HA 0.098 4.418 4.320 -0.000 0.000 0.192 260 K C 1.245 177.805 176.600 -0.066 0.000 1.027 260 K CA 0.412 56.646 56.287 -0.088 0.000 1.054 260 K CB 0.307 32.737 32.500 -0.116 0.000 0.824 260 K HN 0.253 nan 8.250 nan 0.000 0.510 261 L N 0.555 121.709 121.223 -0.116 0.000 2.693 261 L HA 0.191 4.531 4.340 -0.000 0.000 0.235 261 L C 0.150 176.988 176.870 -0.054 0.000 1.127 261 L CA -0.249 54.529 54.840 -0.104 0.000 0.914 261 L CB 0.219 42.091 42.059 -0.312 0.000 1.193 261 L HN -0.080 nan 8.230 nan 0.000 0.502 262 I N 1.682 122.219 120.570 -0.055 0.000 2.428 262 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 262 I C 0.336 176.443 176.117 -0.016 0.000 1.019 262 I CA -0.290 60.991 61.300 -0.032 0.000 1.351 262 I CB 1.381 39.358 38.000 -0.040 0.000 1.412 262 I HN -0.225 nan 8.210 nan 0.000 0.513 263 V N 3.851 123.760 119.914 -0.008 0.000 3.019 263 V HA 0.634 4.754 4.120 -0.000 0.000 0.317 263 V C 0.218 176.306 176.094 -0.010 0.000 1.094 263 V CA -0.807 61.487 62.300 -0.009 0.000 1.000 263 V CB 2.143 33.962 31.823 -0.007 0.000 1.060 263 V HN 0.810 nan 8.190 nan 0.000 0.443 264 N N 0.709 119.402 118.700 -0.012 0.000 2.241 264 N HA 0.242 4.982 4.740 -0.000 0.000 0.238 264 N C -0.004 175.500 175.510 -0.010 0.000 1.244 264 N CA 0.465 53.509 53.050 -0.011 0.000 0.880 264 N CB 1.059 39.540 38.487 -0.011 0.000 1.179 264 N HN 1.085 nan 8.380 nan 0.000 0.513 265 S N -1.831 113.862 115.700 -0.012 0.000 2.622 265 S HA 0.537 5.007 4.470 -0.000 0.000 0.275 265 S C 0.462 175.050 174.600 -0.019 0.000 1.112 265 S CA -0.224 57.968 58.200 -0.013 0.000 0.837 265 S CB 0.985 64.177 63.200 -0.013 0.000 1.082 265 S HN 0.031 nan 8.310 nan 0.000 0.456 266 A N 1.313 124.121 122.820 -0.021 0.000 1.892 266 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 266 A C 1.964 179.525 177.584 -0.039 0.000 1.188 266 A CA 2.173 54.191 52.037 -0.031 0.000 0.631 266 A CB -1.283 17.697 19.000 -0.033 0.000 0.822 266 A HN 1.002 nan 8.150 nan 0.000 0.447 267 E N -0.573 119.607 120.200 -0.033 0.000 2.072 267 E HA -0.252 4.098 4.350 -0.000 0.000 0.191 267 E C 1.728 178.305 176.600 -0.038 0.000 0.985 267 E CA 1.235 57.614 56.400 -0.036 0.000 0.801 267 E CB -0.196 29.487 29.700 -0.028 0.000 0.750 267 E HN 0.551 nan 8.360 nan 0.000 0.452 268 D N -0.010 120.372 120.400 -0.030 0.000 2.133 268 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 268 D C 1.995 178.273 176.300 -0.037 0.000 0.997 268 D CA 1.566 55.549 54.000 -0.029 0.000 0.840 268 D CB -0.378 40.409 40.800 -0.022 0.000 0.947 268 D HN 0.110 nan 8.370 nan 0.000 0.452 269 S N -1.021 114.655 115.700 -0.039 0.000 2.356 269 S HA -0.140 4.330 4.470 -0.000 0.000 0.223 269 S C 2.106 176.660 174.600 -0.076 0.000 1.032 269 S CA 1.733 59.905 58.200 -0.046 0.000 1.005 269 S CB -0.641 62.535 63.200 -0.040 0.000 0.867 269 S HN 0.397 nan 8.310 nan 0.000 0.449 270 A N 1.262 124.034 122.820 -0.079 0.000 1.883 270 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 270 A C 2.116 179.633 177.584 -0.113 0.000 1.186 270 A CA 1.685 53.661 52.037 -0.101 0.000 0.624 270 A CB -0.879 18.074 19.000 -0.078 0.000 0.822 270 A HN 0.618 nan 8.150 nan 0.000 0.444 271 I N -0.188 120.334 120.570 -0.081 0.000 2.163 271 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 271 I C 2.463 178.523 176.117 -0.094 0.000 1.085 271 I CA 1.606 62.861 61.300 -0.074 0.000 1.347 271 I CB -0.232 37.740 38.000 -0.048 0.000 1.044 271 I HN 0.260 nan 8.210 nan 0.000 0.408 272 K N 0.614 120.961 120.400 -0.089 0.000 2.032 272 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 272 K C 2.111 178.611 176.600 -0.167 0.000 1.048 272 K CA 1.636 57.869 56.287 -0.090 0.000 0.927 272 K CB -0.430 32.036 32.500 -0.057 0.000 0.712 272 K HN 0.365 nan 8.250 nan 0.000 0.441 273 I N 0.880 121.299 120.570 -0.252 0.000 2.099 273 I HA -0.285 3.885 4.170 -0.000 0.000 0.239 273 I C 2.437 178.127 176.117 -0.711 0.000 1.066 273 I CA 1.158 62.150 61.300 -0.514 0.000 1.324 273 I CB -0.511 37.165 38.000 -0.540 0.000 1.037 273 I HN -0.109 nan 8.210 nan 0.000 0.401 274 V N 0.918 120.560 119.914 -0.453 0.000 2.324 274 V HA -0.307 3.813 4.120 -0.000 0.000 0.250 274 V C 2.570 178.591 176.094 -0.121 0.000 1.060 274 V CA 1.906 64.057 62.300 -0.248 0.000 1.042 274 V CB -0.870 30.894 31.823 -0.099 0.000 0.650 274 V HN 0.381 nan 8.190 nan 0.000 0.450 275 R N 0.019 120.449 120.500 -0.117 0.000 2.091 275 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 275 R C 2.450 178.729 176.300 -0.035 0.000 1.136 275 R CA 1.497 57.565 56.100 -0.054 0.000 0.959 275 R CB -0.606 29.664 30.300 -0.049 0.000 0.856 275 R HN 0.554 nan 8.270 nan 0.000 0.437 276 A N 0.767 123.534 122.820 -0.088 0.000 1.902 276 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 276 A C 2.003 179.677 177.584 0.150 0.000 1.181 276 A CA 1.111 53.141 52.037 -0.013 0.000 0.623 276 A CB -0.723 18.235 19.000 -0.070 0.000 0.818 276 A HN 0.289 nan 8.150 nan 0.000 0.443 277 F N -0.464 119.467 119.950 -0.030 0.000 2.234 277 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 277 F C 1.823 177.603 175.800 -0.033 0.000 1.087 277 F CA 0.313 58.291 58.000 -0.037 0.000 1.340 277 F CB -0.141 38.834 39.000 -0.042 0.000 1.031 277 F HN 0.117 nan 8.300 nan 0.000 0.500 278 L N -0.244 121.070 121.223 0.152 0.000 2.554 278 L HA 0.116 4.456 4.340 -0.000 0.000 0.226 278 L C 1.672 178.569 176.870 0.044 0.000 1.137 278 L CA 0.679 55.563 54.840 0.074 0.000 0.863 278 L CB -0.656 41.428 42.059 0.041 0.000 0.985 278 L HN 0.361 nan 8.230 nan 0.000 0.451 279 G N 0.337 109.166 108.800 0.048 0.000 2.143 279 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.248 279 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.248 279 G C 0.757 175.658 174.900 0.003 0.000 0.991 279 G CA 0.272 45.385 45.100 0.021 0.000 0.689 279 G HN 0.418 nan 8.290 nan 0.000 0.522 280 K N -0.169 120.233 120.400 0.002 0.000 2.372 280 K HA 0.209 4.529 4.320 -0.000 0.000 0.200 280 K C -0.027 176.561 176.600 -0.021 0.000 1.022 280 K CA 0.262 56.542 56.287 -0.011 0.000 1.125 280 K CB 0.584 33.080 32.500 -0.008 0.000 0.855 280 K HN 0.234 nan 8.250 nan 0.000 0.524 281 D N 0.859 121.245 120.400 -0.023 0.000 2.584 281 D HA 0.034 4.674 4.640 -0.000 0.000 0.238 281 D C 0.409 176.689 176.300 -0.034 0.000 1.302 281 D CA 0.022 54.005 54.000 -0.029 0.000 0.884 281 D CB 0.635 41.431 40.800 -0.007 0.000 1.456 281 D HN -0.195 nan 8.370 nan 0.000 0.528 282 E N 0.416 120.553 120.200 -0.104 0.000 2.204 282 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 282 E C 1.316 177.892 176.600 -0.041 0.000 0.990 282 E CA 0.911 57.253 56.400 -0.096 0.000 0.821 282 E CB 0.059 29.665 29.700 -0.157 0.000 0.750 282 E HN 0.611 nan 8.360 nan 0.000 0.477 283 H N -0.227 118.866 119.070 0.039 0.000 2.357 283 H HA -0.019 4.537 4.556 -0.000 0.000 0.301 283 H C 2.232 177.604 175.328 0.072 0.000 1.082 283 H CA 0.986 57.056 56.048 0.037 0.000 1.342 283 H CB -0.277 29.485 29.762 0.001 0.000 1.389 283 H HN -0.006 nan 8.280 nan 0.000 0.511 284 V N 0.884 120.908 119.914 0.184 0.000 2.871 284 V HA -0.084 4.036 4.120 -0.000 0.000 0.256 284 V C 2.570 178.752 176.094 0.148 0.000 1.082 284 V CA 1.109 63.510 62.300 0.170 0.000 1.105 284 V CB -0.711 31.162 31.823 0.085 0.000 0.713 284 V HN 0.426 nan 8.190 nan 0.000 0.473 285 A N -0.174 122.712 122.820 0.109 0.000 1.898 285 A HA -0.140 4.180 4.320 -0.000 0.000 0.214 285 A C 2.151 179.805 177.584 0.115 0.000 1.183 285 A CA 1.320 53.413 52.037 0.094 0.000 0.622 285 A CB -0.310 18.730 19.000 0.066 0.000 0.824 285 A HN 0.547 nan 8.150 nan 0.000 0.444 286 E N -1.203 119.098 120.200 0.168 0.000 2.110 286 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 286 E C 1.728 178.475 176.600 0.245 0.000 0.988 286 E CA 1.157 57.705 56.400 0.248 0.000 0.804 286 E CB -0.243 29.602 29.700 0.242 0.000 0.745 286 E HN 0.620 nan 8.360 nan 0.000 0.458 287 F N 1.451 121.425 119.950 0.040 0.000 2.102 287 F HA -0.145 4.381 4.527 -0.000 0.000 0.298 287 F C 1.904 177.689 175.800 -0.025 0.000 1.105 287 F CA 1.145 59.139 58.000 -0.010 0.000 1.239 287 F CB -0.343 38.655 39.000 -0.004 0.000 0.991 287 F HN -0.069 nan 8.300 nan 0.000 0.474 288 I N -0.010 120.529 120.570 -0.051 0.000 2.286 288 I HA -0.326 3.844 4.170 -0.000 0.000 0.248 288 I C 2.354 178.405 176.117 -0.110 0.000 1.115 288 I CA 1.418 62.632 61.300 -0.144 0.000 1.392 288 I CB -0.441 37.557 38.000 -0.002 0.000 1.065 288 I HN 0.108 nan 8.210 nan 0.000 0.418 289 K N 0.787 121.157 120.400 -0.051 0.000 2.103 289 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 289 K C 2.077 178.627 176.600 -0.084 0.000 1.052 289 K CA 1.290 57.524 56.287 -0.089 0.000 0.945 289 K CB -0.088 32.273 32.500 -0.233 0.000 0.722 289 K HN 0.432 nan 8.250 nan 0.000 0.443 290 I N -1.262 119.192 120.570 -0.193 0.000 2.394 290 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 290 I C 1.682 177.497 176.117 -0.503 0.000 1.136 290 I CA 1.256 62.085 61.300 -0.785 0.000 1.425 290 I CB -0.314 37.029 38.000 -1.095 0.000 1.079 290 I HN 0.055 nan 8.210 nan 0.000 0.425 291 N N 1.494 120.020 118.700 -0.290 0.000 2.092 291 N HA -0.119 4.621 4.740 -0.000 0.000 0.189 291 N C 1.868 177.327 175.510 -0.085 0.000 1.040 291 N CA 2.216 55.154 53.050 -0.187 0.000 0.845 291 N CB -0.434 37.902 38.487 -0.253 0.000 1.017 291 N HN 0.389 nan 8.380 nan 0.000 0.426 292 T N 2.036 116.547 114.554 -0.072 0.000 2.624 292 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 292 T C 2.024 176.758 174.700 0.057 0.000 1.041 292 T CA 1.819 63.920 62.100 0.002 0.000 1.159 292 T CB -0.602 68.267 68.868 0.002 0.000 0.863 292 T HN 0.382 nan 8.240 nan 0.000 0.434 293 A N 0.902 123.761 122.820 0.065 0.000 1.909 293 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 293 A C 2.623 180.372 177.584 0.274 0.000 1.223 293 A CA 2.436 54.596 52.037 0.205 0.000 0.658 293 A CB -1.342 17.828 19.000 0.283 0.000 0.831 293 A HN 0.391 nan 8.150 nan 0.000 0.462 294 V N -0.457 119.564 119.914 0.179 0.000 2.261 294 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 294 V C 3.076 179.327 176.094 0.262 0.000 1.047 294 V CA 2.076 64.479 62.300 0.172 0.000 1.015 294 V CB -1.459 30.363 31.823 -0.002 0.000 0.642 294 V HN 0.697 nan 8.190 nan 0.000 0.446 295 A N -0.121 122.792 122.820 0.154 0.000 1.892 295 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 295 A C 2.148 179.816 177.584 0.140 0.000 1.188 295 A CA 2.156 54.275 52.037 0.136 0.000 0.631 295 A CB -0.755 18.296 19.000 0.086 0.000 0.822 295 A HN 0.409 nan 8.150 nan 0.000 0.447 296 L N -1.826 119.473 121.223 0.127 0.000 2.129 296 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 296 L C 2.185 179.114 176.870 0.098 0.000 1.087 296 L CA 1.753 56.626 54.840 0.055 0.000 0.757 296 L CB -1.067 41.005 42.059 0.021 0.000 0.896 296 L HN 0.537 nan 8.230 nan 0.000 0.434 297 F N -0.195 119.815 119.950 0.100 0.000 2.206 297 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 297 F C 2.272 178.140 175.800 0.114 0.000 1.090 297 F CA 1.054 59.141 58.000 0.145 0.000 1.323 297 F CB -0.322 38.889 39.000 0.352 0.000 1.028 297 F HN 0.053 nan 8.300 nan 0.000 0.492 298 A N 0.238 123.137 122.820 0.132 0.000 2.015 298 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 298 A C 2.072 179.659 177.584 0.006 0.000 1.163 298 A CA 1.416 53.490 52.037 0.060 0.000 0.646 298 A CB -1.055 18.044 19.000 0.164 0.000 0.806 298 A HN 0.460 nan 8.150 nan 0.000 0.448 299 L N -0.605 120.590 121.223 -0.046 0.000 2.591 299 L HA 0.027 4.367 4.340 -0.000 0.000 0.228 299 L C -0.276 176.494 176.870 -0.167 0.000 1.133 299 L CA 0.034 54.788 54.840 -0.143 0.000 0.880 299 L CB -0.326 41.638 42.059 -0.159 0.000 1.033 299 L HN 0.302 nan 8.230 nan 0.000 0.450 300 D N 0.430 120.709 120.400 -0.202 0.000 2.699 300 D HA -0.186 4.454 4.640 -0.000 0.000 0.239 300 D C 1.102 177.302 176.300 -0.168 0.000 1.136 300 D CA 0.394 54.254 54.000 -0.233 0.000 0.668 300 D CB -0.366 40.327 40.800 -0.180 0.000 1.060 300 D HN 0.270 nan 8.370 nan 0.000 0.429 301 R N -0.540 119.856 120.500 -0.174 0.000 2.290 301 R HA 0.123 4.463 4.340 -0.000 0.000 0.197 301 R C 0.916 177.092 176.300 -0.205 0.000 0.913 301 R CA 0.543 56.516 56.100 -0.211 0.000 1.040 301 R CB 0.795 30.893 30.300 -0.337 0.000 0.992 301 R HN 0.350 nan 8.270 nan 0.000 0.500 302 V N -5.089 114.760 119.914 -0.108 0.000 3.078 302 V HA 0.695 4.815 4.120 -0.000 0.000 0.311 302 V C 0.903 177.052 176.094 0.091 0.000 1.138 302 V CA -0.638 61.661 62.300 -0.002 0.000 1.007 302 V CB 1.595 33.445 31.823 0.045 0.000 1.045 302 V HN 0.008 nan 8.190 nan 0.000 0.432 303 G N 1.406 110.263 108.800 0.094 0.000 2.430 303 G HA2 0.279 4.239 3.960 -0.000 0.000 0.216 303 G HA3 0.279 4.239 3.960 -0.000 0.000 0.216 303 G C 0.150 175.124 174.900 0.123 0.000 1.146 303 G CA 1.160 46.319 45.100 0.098 0.000 0.793 303 G HN 1.156 nan 8.290 nan 0.000 0.537 304 D N -2.857 117.582 120.400 0.066 0.000 2.664 304 D HA 0.348 4.988 4.640 -0.000 0.000 0.292 304 D C 0.573 176.844 176.300 -0.048 0.000 1.214 304 D CA -0.974 52.918 54.000 -0.181 0.000 0.932 304 D CB -0.051 40.624 40.800 -0.207 0.000 1.420 304 D HN -0.043 nan 8.370 nan 0.000 0.471 305 F N -1.121 118.770 119.950 -0.099 0.000 2.234 305 F HA 0.014 4.541 4.527 -0.000 0.000 0.299 305 F C 2.417 178.305 175.800 0.146 0.000 1.087 305 F CA 0.309 58.289 58.000 -0.033 0.000 1.340 305 F CB -0.010 38.778 39.000 -0.353 0.000 1.031 305 F HN 0.208 nan 8.300 nan 0.000 0.500 306 R N 1.242 121.872 120.500 0.217 0.000 2.115 306 R HA -0.135 4.205 4.340 -0.000 0.000 0.226 306 R C 1.786 178.260 176.300 0.290 0.000 1.100 306 R CA 1.534 57.777 56.100 0.238 0.000 0.980 306 R CB -0.604 29.762 30.300 0.109 0.000 0.875 306 R HN 0.332 nan 8.270 nan 0.000 0.445 307 E N -0.967 119.371 120.200 0.231 0.000 2.028 307 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 307 E C 1.808 178.585 176.600 0.295 0.000 0.988 307 E CA 1.241 57.780 56.400 0.231 0.000 0.799 307 E CB -0.503 29.301 29.700 0.174 0.000 0.755 307 E HN 0.505 nan 8.360 nan 0.000 0.447 308 G N 0.077 109.067 108.800 0.316 0.000 2.505 308 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.220 308 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.220 308 G C 1.380 176.476 174.900 0.327 0.000 1.145 308 G CA 1.264 46.553 45.100 0.316 0.000 0.761 308 G HN 0.385 nan 8.290 nan 0.000 0.571 309 Y N 1.258 121.715 120.300 0.261 0.000 2.163 309 Y HA -0.041 4.509 4.550 -0.000 0.000 0.288 309 Y C 2.831 178.790 175.900 0.099 0.000 1.136 309 Y CA 2.142 60.342 58.100 0.167 0.000 1.147 309 Y CB -0.164 38.432 38.460 0.226 0.000 0.987 309 Y HN 0.359 nan 8.280 nan 0.000 0.509 310 E N -1.295 119.016 120.200 0.185 0.000 2.110 310 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 310 E C 1.867 178.397 176.600 -0.116 0.000 0.988 310 E CA 1.403 57.800 56.400 -0.004 0.000 0.804 310 E CB -0.408 29.367 29.700 0.124 0.000 0.745 310 E HN 0.629 nan 8.360 nan 0.000 0.458 311 Y N 0.893 121.182 120.300 -0.018 0.000 2.163 311 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 311 Y C 2.297 178.173 175.900 -0.041 0.000 1.136 311 Y CA 1.482 59.619 58.100 0.062 0.000 1.147 311 Y CB -0.182 38.341 38.460 0.104 0.000 0.987 311 Y HN 0.007 nan 8.280 nan 0.000 0.509 312 A N -0.428 122.474 122.820 0.137 0.000 2.070 312 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 312 A C 2.032 179.494 177.584 -0.204 0.000 1.159 312 A CA 1.786 53.818 52.037 -0.010 0.000 0.656 312 A CB -0.832 18.135 19.000 -0.055 0.000 0.800 312 A HN 0.613 nan 8.150 nan 0.000 0.453 313 D N -1.117 119.055 120.400 -0.379 0.000 2.178 313 D HA -0.164 4.476 4.640 -0.000 0.000 0.201 313 D C 1.490 177.589 176.300 -0.336 0.000 0.980 313 D CA 1.109 54.846 54.000 -0.439 0.000 0.842 313 D CB -0.102 40.374 40.800 -0.540 0.000 0.948 313 D HN 0.624 nan 8.370 nan 0.000 0.472 314 H N 0.253 119.222 119.070 -0.168 0.000 2.372 314 H HA 0.023 4.579 4.556 -0.000 0.000 0.301 314 H C 2.544 177.769 175.328 -0.171 0.000 1.065 314 H CA 0.359 56.304 56.048 -0.172 0.000 1.364 314 H CB -0.266 29.358 29.762 -0.230 0.000 1.406 314 H HN 0.197 nan 8.280 nan 0.000 0.521 315 L N 0.540 121.727 121.223 -0.060 0.000 2.012 315 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 315 L C 2.636 179.417 176.870 -0.149 0.000 1.073 315 L CA 1.138 55.925 54.840 -0.090 0.000 0.748 315 L CB -0.465 41.569 42.059 -0.040 0.000 0.891 315 L HN 0.168 nan 8.230 nan 0.000 0.431 316 I N -0.118 120.361 120.570 -0.151 0.000 2.657 316 I HA -0.274 3.896 4.170 -0.000 0.000 0.261 316 I C 2.207 178.212 176.117 -0.186 0.000 1.212 316 I CA 1.202 62.387 61.300 -0.191 0.000 1.453 316 I CB 0.020 37.974 38.000 -0.077 0.000 1.092 316 I HN 0.365 nan 8.210 nan 0.000 0.452 317 E N 0.305 120.430 120.200 -0.124 0.000 2.208 317 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 317 E C 1.583 178.114 176.600 -0.116 0.000 0.988 317 E CA 0.776 57.123 56.400 -0.089 0.000 0.828 317 E CB 0.176 29.848 29.700 -0.047 0.000 0.763 317 E HN 0.476 nan 8.360 nan 0.000 0.478 318 K N -0.167 120.142 120.400 -0.151 0.000 2.358 318 K HA 0.176 4.496 4.320 -0.000 0.000 0.197 318 K C 1.864 178.324 176.600 -0.232 0.000 1.025 318 K CA -0.054 56.142 56.287 -0.151 0.000 1.104 318 K CB 0.629 33.058 32.500 -0.118 0.000 0.855 318 K HN -0.115 nan 8.250 nan 0.000 0.531 319 S N 1.712 117.173 115.700 -0.397 0.000 2.370 319 S HA -0.147 4.323 4.470 -0.000 0.000 0.226 319 S C 1.736 176.018 174.600 -0.530 0.000 1.033 319 S CA 1.050 58.847 58.200 -0.671 0.000 1.011 319 S CB -0.140 62.175 63.200 -1.476 0.000 0.852 319 S HN 0.203 nan 8.310 nan 0.000 0.457 320 L N 2.395 123.420 121.223 -0.331 0.000 2.042 320 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 320 L C 1.725 178.562 176.870 -0.055 0.000 1.076 320 L CA 1.865 56.686 54.840 -0.032 0.000 0.749 320 L CB -0.914 41.189 42.059 0.073 0.000 0.893 320 L HN 0.164 nan 8.230 nan 0.000 0.432 321 D N -0.452 119.898 120.400 -0.083 0.000 2.104 321 D HA -0.240 4.400 4.640 -0.000 0.000 0.194 321 D C 2.101 178.358 176.300 -0.072 0.000 0.994 321 D CA 1.535 55.497 54.000 -0.063 0.000 0.830 321 D CB 0.006 40.769 40.800 -0.063 0.000 0.959 321 D HN 0.233 nan 8.370 nan 0.000 0.452 322 K N 1.284 121.616 120.400 -0.113 0.000 2.032 322 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 322 K C 2.063 178.597 176.600 -0.110 0.000 1.048 322 K CA 0.772 56.992 56.287 -0.112 0.000 0.927 322 K CB -0.849 31.560 32.500 -0.152 0.000 0.712 322 K HN 0.085 nan 8.250 nan 0.000 0.441 323 L N 1.456 122.606 121.223 -0.122 0.000 2.127 323 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 323 L C 1.895 178.748 176.870 -0.028 0.000 1.089 323 L CA 1.902 56.697 54.840 -0.074 0.000 0.757 323 L CB -1.059 41.027 42.059 0.045 0.000 0.899 323 L HN 0.404 nan 8.230 nan 0.000 0.434 324 N N 0.250 118.938 118.700 -0.021 0.000 2.171 324 N HA -0.228 4.512 4.740 -0.000 0.000 0.184 324 N C 1.783 177.288 175.510 -0.009 0.000 1.021 324 N CA 1.535 54.580 53.050 -0.007 0.000 0.854 324 N CB 0.047 38.529 38.487 -0.008 0.000 0.994 324 N HN 0.786 nan 8.380 nan 0.000 0.426 325 E N 0.417 120.606 120.200 -0.017 0.000 2.106 325 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 325 E C 2.152 178.758 176.600 0.010 0.000 0.984 325 E CA 0.834 57.230 56.400 -0.006 0.000 0.806 325 E CB -0.427 29.269 29.700 -0.006 0.000 0.750 325 E HN 0.342 nan 8.360 nan 0.000 0.458 326 I N 1.115 121.690 120.570 0.009 0.000 2.163 326 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 326 I C 2.512 178.672 176.117 0.071 0.000 1.085 326 I CA 1.320 62.660 61.300 0.065 0.000 1.347 326 I CB -0.251 37.748 38.000 -0.002 0.000 1.044 326 I HN 0.193 nan 8.210 nan 0.000 0.408 327 I N -0.070 120.527 120.570 0.047 0.000 2.546 327 I HA -0.199 3.971 4.170 -0.000 0.000 0.255 327 I C 2.513 178.608 176.117 -0.037 0.000 1.163 327 I CA 0.820 62.124 61.300 0.006 0.000 1.457 327 I CB -0.259 37.761 38.000 0.033 0.000 1.092 327 I HN 0.151 nan 8.210 nan 0.000 0.434 328 S N 0.676 116.366 115.700 -0.017 0.000 2.356 328 S HA -0.202 4.268 4.470 -0.000 0.000 0.223 328 S C 1.968 176.551 174.600 -0.029 0.000 1.032 328 S CA 1.498 59.686 58.200 -0.021 0.000 1.005 328 S CB -0.251 62.943 63.200 -0.010 0.000 0.867 328 S HN 0.442 nan 8.310 nan 0.000 0.449 329 M N 0.825 120.413 119.600 -0.021 0.000 2.558 329 M HA 0.116 4.596 4.480 -0.000 0.000 0.255 329 M C -0.039 176.226 176.300 -0.057 0.000 1.113 329 M CA 0.761 56.049 55.300 -0.020 0.000 1.097 329 M CB 0.193 32.800 32.600 0.011 0.000 1.426 329 M HN 0.146 nan 8.290 nan 0.000 0.488 330 N N 0.841 119.470 118.700 -0.119 0.000 2.732 330 N HA 0.422 5.162 4.740 -0.000 0.000 0.235 330 N C -0.761 174.541 175.510 -0.346 0.000 1.466 330 N CA 0.418 53.326 53.050 -0.237 0.000 0.751 330 N CB 0.843 39.137 38.487 -0.322 0.000 1.317 330 N HN 0.384 nan 8.380 nan 0.000 0.525 331 G N 0.663 109.345 108.800 -0.196 0.000 2.302 331 G HA2 0.072 4.032 3.960 -0.000 0.000 0.264 331 G HA3 0.072 4.032 3.960 -0.000 0.000 0.264 331 G C -2.101 172.749 174.900 -0.083 0.000 1.335 331 G CA -0.804 44.201 45.100 -0.158 0.000 0.982 331 G HN 0.325 nan 8.290 nan 0.000 0.473 332 D N -0.452 119.915 120.400 -0.056 0.000 2.344 332 D HA 0.578 5.218 4.640 -0.000 0.000 0.239 332 D C 1.266 177.553 176.300 -0.022 0.000 1.064 332 D CA -0.233 53.747 54.000 -0.033 0.000 0.829 332 D CB 1.804 42.588 40.800 -0.026 0.000 1.129 332 D HN 0.380 nan 8.370 nan 0.000 0.506 333 V N 2.804 122.707 119.914 -0.018 0.000 3.235 333 V HA -0.059 4.061 4.120 -0.000 0.000 0.259 333 V C 2.326 178.416 176.094 -0.008 0.000 1.133 333 V CA 1.613 63.906 62.300 -0.011 0.000 1.128 333 V CB -0.638 31.179 31.823 -0.011 0.000 0.757 333 V HN 0.800 nan 8.190 nan 0.000 0.469 334 T N -1.696 112.852 114.554 -0.010 0.000 2.985 334 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 334 T C 1.806 176.501 174.700 -0.008 0.000 1.076 334 T CA 1.367 63.462 62.100 -0.009 0.000 1.135 334 T CB -0.106 68.756 68.868 -0.009 0.000 0.890 334 T HN 0.420 nan 8.240 nan 0.000 0.480 335 K N 0.306 120.700 120.400 -0.009 0.000 2.062 335 K HA 0.086 4.406 4.320 -0.000 0.000 0.205 335 K C 2.173 178.768 176.600 -0.008 0.000 1.051 335 K CA 0.909 57.190 56.287 -0.009 0.000 0.941 335 K CB -0.336 32.157 32.500 -0.010 0.000 0.719 335 K HN 0.290 nan 8.250 nan 0.000 0.440 336 L N 1.517 122.738 121.223 -0.005 0.000 2.056 336 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 336 L C 1.664 178.532 176.870 -0.003 0.000 1.078 336 L CA 1.850 56.690 54.840 -0.001 0.000 0.749 336 L CB -0.318 41.745 42.059 0.006 0.000 0.901 336 L HN 0.016 nan 8.230 nan 0.000 0.433 337 K N -0.829 119.569 120.400 -0.003 0.000 2.148 337 K HA -0.112 4.207 4.320 -0.000 0.000 0.204 337 K C 1.978 178.575 176.600 -0.006 0.000 1.050 337 K CA 1.630 57.915 56.287 -0.003 0.000 0.942 337 K CB -0.304 32.195 32.500 -0.003 0.000 0.724 337 K HN 0.681 nan 8.250 nan 0.000 0.446 338 T N -0.382 114.168 114.554 -0.008 0.000 2.867 338 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 338 T C 1.772 176.465 174.700 -0.012 0.000 1.057 338 T CA 0.732 62.826 62.100 -0.009 0.000 1.136 338 T CB -0.144 68.718 68.868 -0.010 0.000 0.874 338 T HN -0.046 nan 8.240 nan 0.000 0.466 339 I N 1.379 121.941 120.570 -0.014 0.000 2.315 339 I HA -0.051 4.119 4.170 -0.000 0.000 0.248 339 I C 2.697 178.803 176.117 -0.018 0.000 1.117 339 I CA 0.685 61.973 61.300 -0.020 0.000 1.404 339 I CB -1.175 36.809 38.000 -0.026 0.000 1.071 339 I HN 0.204 nan 8.210 nan 0.000 0.419 340 V N 0.647 120.555 119.914 -0.010 0.000 2.407 340 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 340 V C 2.701 178.791 176.094 -0.007 0.000 1.055 340 V CA 1.189 63.486 62.300 -0.005 0.000 1.049 340 V CB -0.649 31.176 31.823 0.003 0.000 0.662 340 V HN 0.179 nan 8.190 nan 0.000 0.455 341 V N 0.118 120.027 119.914 -0.008 0.000 2.287 341 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 341 V C 2.302 178.390 176.094 -0.010 0.000 1.053 341 V CA 2.086 64.381 62.300 -0.008 0.000 1.027 341 V CB -0.733 31.086 31.823 -0.007 0.000 0.646 341 V HN 0.570 nan 8.190 nan 0.000 0.447 342 K N -0.163 120.229 120.400 -0.013 0.000 2.486 342 K HA 0.040 4.360 4.320 -0.000 0.000 0.194 342 K C 1.814 178.404 176.600 -0.018 0.000 1.033 342 K CA 0.884 57.162 56.287 -0.015 0.000 1.004 342 K CB 0.000 32.490 32.500 -0.018 0.000 0.798 342 K HN 0.351 nan 8.250 nan 0.000 0.495 343 S N 0.285 115.974 115.700 -0.018 0.000 2.540 343 S HA 0.121 4.591 4.470 -0.000 0.000 0.218 343 S C -0.253 174.339 174.600 -0.013 0.000 0.977 343 S CA -0.204 57.984 58.200 -0.021 0.000 0.918 343 S CB 0.298 63.481 63.200 -0.028 0.000 0.806 343 S HN 0.228 nan 8.310 nan 0.000 0.496 344 S N 0.000 115.694 115.700 -0.009 0.000 2.498 344 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 344 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 344 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 344 S HN 0.000 nan 8.310 nan 0.000 0.517